EXPDTA FUNCTION_TS2-scwrl MODEL 1 REMARK 44 REMARK 44 model 1 is called FUNCTION_TS2-scwrl ATOM 1 N MET A 1 -0.434 9.504 -7.158 1.00 0.00 ATOM 2 CA MET A 1 -0.908 8.126 -6.896 1.00 0.00 ATOM 3 CB MET A 1 -1.198 7.400 -8.211 1.00 0.00 ATOM 4 CG MET A 1 -2.408 7.934 -8.961 1.00 0.00 ATOM 5 SD MET A 1 -2.810 6.954 -10.420 1.00 0.00 ATOM 6 CE MET A 1 -1.497 7.450 -11.533 1.00 0.00 ATOM 7 O MET A 1 0.074 7.305 -4.912 1.00 0.00 ATOM 8 C MET A 1 0.226 7.392 -6.115 1.00 0.00 ATOM 9 N ASP A 2 1.359 7.139 -6.769 1.00 0.00 ATOM 10 CA ASP A 2 2.516 6.437 -6.194 1.00 0.00 ATOM 11 CB ASP A 2 3.620 6.276 -7.241 1.00 0.00 ATOM 12 CG ASP A 2 4.786 5.450 -6.736 1.00 0.00 ATOM 13 OD1 ASP A 2 4.577 4.262 -6.412 1.00 0.00 ATOM 14 OD2 ASP A 2 5.910 5.991 -6.664 1.00 0.00 ATOM 15 O ASP A 2 3.493 6.563 -4.005 1.00 0.00 ATOM 16 C ASP A 2 3.108 7.244 -4.967 1.00 0.00 ATOM 17 N ALA A 3 3.245 8.576 -5.026 1.00 0.00 ATOM 18 CA ALA A 3 3.692 9.371 -3.868 1.00 0.00 ATOM 19 CB ALA A 3 3.763 10.846 -4.233 1.00 0.00 ATOM 20 O ALA A 3 3.174 9.100 -1.533 1.00 0.00 ATOM 21 C ALA A 3 2.701 9.208 -2.668 1.00 0.00 ATOM 22 N LYS A 4 1.380 9.264 -2.919 1.00 0.00 ATOM 23 CA LYS A 4 0.320 9.115 -1.928 1.00 0.00 ATOM 24 CB LYS A 4 -1.047 9.385 -2.560 1.00 0.00 ATOM 25 CG LYS A 4 -2.215 9.240 -1.599 1.00 0.00 ATOM 26 CD LYS A 4 -3.534 9.565 -2.281 1.00 0.00 ATOM 27 CE LYS A 4 -4.704 9.404 -1.324 1.00 0.00 ATOM 28 NZ LYS A 4 -6.007 9.686 -1.987 1.00 0.00 ATOM 29 O LYS A 4 0.135 7.620 -0.133 1.00 0.00 ATOM 30 C LYS A 4 0.306 7.691 -1.346 1.00 0.00 ATOM 31 N PHE A 5 0.199 6.612 -2.146 1.00 0.00 ATOM 32 CA PHE A 5 0.242 5.245 -1.540 1.00 0.00 ATOM 33 CB PHE A 5 0.282 4.175 -2.633 1.00 0.00 ATOM 34 CG PHE A 5 -1.008 4.033 -3.389 1.00 0.00 ATOM 35 CD1 PHE A 5 -2.176 4.597 -2.906 1.00 0.00 ATOM 36 CD2 PHE A 5 -1.054 3.334 -4.583 1.00 0.00 ATOM 37 CE1 PHE A 5 -3.363 4.466 -3.602 1.00 0.00 ATOM 38 CE2 PHE A 5 -2.241 3.203 -5.279 1.00 0.00 ATOM 39 CZ PHE A 5 -3.392 3.766 -4.793 1.00 0.00 ATOM 40 O PHE A 5 1.408 4.523 0.420 1.00 0.00 ATOM 41 C PHE A 5 1.531 5.114 -0.645 1.00 0.00 ATOM 42 N LEU A 6 2.715 5.552 -1.092 1.00 0.00 ATOM 43 CA LEU A 6 3.937 5.551 -0.283 1.00 0.00 ATOM 44 CB LEU A 6 5.059 6.300 -1.006 1.00 0.00 ATOM 45 CG LEU A 6 6.473 6.093 -0.460 1.00 0.00 ATOM 46 CD1 LEU A 6 7.508 6.662 -1.419 1.00 0.00 ATOM 47 CD2 LEU A 6 6.638 6.786 0.884 1.00 0.00 ATOM 48 O LEU A 6 4.002 5.665 2.070 1.00 0.00 ATOM 49 C LEU A 6 3.648 6.254 1.080 1.00 0.00 ATOM 50 N GLU A 7 3.238 7.519 1.076 1.00 0.00 ATOM 51 CA GLU A 7 2.838 8.280 2.260 1.00 0.00 ATOM 52 CB GLU A 7 2.161 9.590 1.852 1.00 0.00 ATOM 53 CG GLU A 7 1.734 10.460 3.023 1.00 0.00 ATOM 54 CD GLU A 7 1.105 11.766 2.580 1.00 0.00 ATOM 55 OE1 GLU A 7 1.033 12.006 1.356 1.00 0.00 ATOM 56 OE2 GLU A 7 0.683 12.549 3.456 1.00 0.00 ATOM 57 O GLU A 7 1.911 7.619 4.356 1.00 0.00 ATOM 58 C GLU A 7 1.829 7.454 3.135 1.00 0.00 ATOM 59 N ILE A 8 0.789 6.813 2.570 1.00 0.00 ATOM 60 CA ILE A 8 -0.126 5.980 3.372 1.00 0.00 ATOM 61 CB ILE A 8 -1.174 5.281 2.487 1.00 0.00 ATOM 62 CG1 ILE A 8 -2.122 6.310 1.868 1.00 0.00 ATOM 63 CG2 ILE A 8 -1.998 4.301 3.310 1.00 0.00 ATOM 64 CD1 ILE A 8 -2.993 5.752 0.764 1.00 0.00 ATOM 65 O ILE A 8 0.826 4.952 5.373 1.00 0.00 ATOM 66 C ILE A 8 0.677 4.888 4.127 1.00 0.00 ATOM 67 N LEU A 9 1.362 3.964 3.397 1.00 0.00 ATOM 68 CA LEU A 9 2.222 2.938 3.949 1.00 0.00 ATOM 69 CB LEU A 9 3.055 2.285 2.844 1.00 0.00 ATOM 70 CG LEU A 9 2.293 1.400 1.855 1.00 0.00 ATOM 71 CD1 LEU A 9 3.204 0.954 0.721 1.00 0.00 ATOM 72 CD2 LEU A 9 1.755 0.158 2.549 1.00 0.00 ATOM 73 O LEU A 9 3.472 2.728 5.963 1.00 0.00 ATOM 74 C LEU A 9 3.247 3.454 5.028 1.00 0.00 ATOM 75 N VAL A 10 3.821 4.672 4.901 1.00 0.00 ATOM 76 CA VAL A 10 4.862 5.245 5.787 1.00 0.00 ATOM 77 CB VAL A 10 5.763 6.239 5.030 1.00 0.00 ATOM 78 CG1 VAL A 10 6.760 6.884 5.980 1.00 0.00 ATOM 79 CG2 VAL A 10 6.537 5.526 3.932 1.00 0.00 ATOM 80 O VAL A 10 4.786 5.749 8.126 1.00 0.00 ATOM 81 C VAL A 10 4.313 6.039 7.031 1.00 0.00 ATOM 82 N CYS A 11 3.339 6.961 6.887 1.00 0.00 ATOM 83 CA CYS A 11 2.699 7.743 7.981 1.00 0.00 ATOM 84 CB CYS A 11 1.559 8.601 7.430 1.00 0.00 ATOM 85 SG CYS A 11 2.091 9.936 6.333 1.00 0.00 ATOM 86 O CYS A 11 0.968 6.542 8.677 1.00 0.00 ATOM 87 C CYS A 11 2.148 6.776 9.011 1.00 0.00 ATOM 88 N PRO A 12 2.314 7.019 10.370 1.00 0.00 ATOM 89 CA PRO A 12 2.017 5.881 11.230 1.00 0.00 ATOM 90 CB PRO A 12 1.627 6.518 12.565 1.00 0.00 ATOM 91 CG PRO A 12 1.094 7.862 12.197 1.00 0.00 ATOM 92 CD PRO A 12 1.901 8.320 11.015 1.00 0.00 ATOM 93 O PRO A 12 -0.120 4.817 11.513 1.00 0.00 ATOM 94 C PRO A 12 0.887 4.900 10.828 1.00 0.00 ATOM 95 N LEU A 13 1.054 4.156 9.710 1.00 0.00 ATOM 96 CA LEU A 13 0.266 3.044 9.251 1.00 0.00 ATOM 97 CB LEU A 13 -0.223 3.288 7.822 1.00 0.00 ATOM 98 CG LEU A 13 -1.126 4.505 7.613 1.00 0.00 ATOM 99 CD1 LEU A 13 -1.460 4.680 6.139 1.00 0.00 ATOM 100 CD2 LEU A 13 -2.430 4.345 8.380 1.00 0.00 ATOM 101 O LEU A 13 1.012 0.900 10.078 1.00 0.00 ATOM 102 C LEU A 13 1.310 1.850 9.351 1.00 0.00 ATOM 103 N CYS A 14 2.605 2.169 9.065 1.00 0.00 ATOM 104 CA CYS A 14 3.740 1.302 9.279 1.00 0.00 ATOM 105 CB CYS A 14 4.393 0.935 7.945 1.00 0.00 ATOM 106 SG CYS A 14 3.294 0.090 6.784 1.00 0.00 ATOM 107 O CYS A 14 5.632 1.483 10.752 1.00 0.00 ATOM 108 C CYS A 14 4.747 2.117 10.189 1.00 0.00 ATOM 109 N LYS A 15 4.503 3.427 10.476 1.00 0.00 ATOM 110 CA LYS A 15 5.365 4.322 11.245 1.00 0.00 ATOM 111 CB LYS A 15 5.338 3.949 12.728 1.00 0.00 ATOM 112 CG LYS A 15 3.963 4.049 13.369 1.00 0.00 ATOM 113 CD LYS A 15 4.008 3.665 14.839 1.00 0.00 ATOM 114 CE LYS A 15 2.622 3.697 15.461 1.00 0.00 ATOM 115 NZ LYS A 15 2.634 3.211 16.868 1.00 0.00 ATOM 116 O LYS A 15 7.716 4.327 11.697 1.00 0.00 ATOM 117 C LYS A 15 6.857 4.301 10.816 1.00 0.00 ATOM 118 N GLY A 16 7.207 4.296 9.516 1.00 0.00 ATOM 119 CA GLY A 16 8.650 4.247 9.201 1.00 0.00 ATOM 120 O GLY A 16 8.080 6.029 7.714 1.00 0.00 ATOM 121 C GLY A 16 9.053 5.465 8.307 1.00 0.00 ATOM 122 N PRO A 17 10.258 6.158 8.392 1.00 0.00 ATOM 123 CA PRO A 17 10.404 7.301 7.492 1.00 0.00 ATOM 124 CB PRO A 17 11.803 7.839 7.800 1.00 0.00 ATOM 125 CG PRO A 17 12.544 6.662 8.342 1.00 0.00 ATOM 126 CD PRO A 17 11.531 5.838 9.086 1.00 0.00 ATOM 127 O PRO A 17 10.156 5.791 5.581 1.00 0.00 ATOM 128 C PRO A 17 10.290 6.945 5.969 1.00 0.00 ATOM 129 N LEU A 18 10.152 8.047 5.172 1.00 0.00 ATOM 130 CA LEU A 18 9.973 8.015 3.683 1.00 0.00 ATOM 131 CB LEU A 18 10.108 9.422 3.097 1.00 0.00 ATOM 132 CG LEU A 18 9.988 9.537 1.576 1.00 0.00 ATOM 133 CD1 LEU A 18 8.604 9.107 1.112 1.00 0.00 ATOM 134 CD2 LEU A 18 10.216 10.972 1.125 1.00 0.00 ATOM 135 O LEU A 18 10.590 6.491 1.940 1.00 0.00 ATOM 136 C LEU A 18 11.014 7.117 2.918 1.00 0.00 ATOM 137 N VAL A 19 12.339 7.361 3.062 1.00 0.00 ATOM 138 CA VAL A 19 13.416 6.608 2.430 1.00 0.00 ATOM 139 CB VAL A 19 14.765 6.855 3.131 1.00 0.00 ATOM 140 CG1 VAL A 19 15.824 5.903 2.599 1.00 0.00 ATOM 141 CG2 VAL A 19 15.236 8.281 2.892 1.00 0.00 ATOM 142 O VAL A 19 13.272 4.460 1.389 1.00 0.00 ATOM 143 C VAL A 19 13.161 5.069 2.464 1.00 0.00 ATOM 144 N PHE A 20 13.012 4.453 3.638 1.00 0.00 ATOM 145 CA PHE A 20 12.724 3.017 3.793 1.00 0.00 ATOM 146 CB PHE A 20 12.306 2.707 5.232 1.00 0.00 ATOM 147 CG PHE A 20 13.446 2.714 6.209 1.00 0.00 ATOM 148 CD1 PHE A 20 13.632 3.782 7.070 1.00 0.00 ATOM 149 CD2 PHE A 20 14.332 1.653 6.269 1.00 0.00 ATOM 150 CE1 PHE A 20 14.680 3.789 7.969 1.00 0.00 ATOM 151 CE2 PHE A 20 15.381 1.660 7.169 1.00 0.00 ATOM 152 CZ PHE A 20 15.557 2.722 8.017 1.00 0.00 ATOM 153 O PHE A 20 11.567 1.387 2.487 1.00 0.00 ATOM 154 C PHE A 20 11.563 2.579 2.837 1.00 0.00 ATOM 155 N ASP A 21 10.565 3.436 2.569 1.00 0.00 ATOM 156 CA ASP A 21 9.541 3.113 1.647 1.00 0.00 ATOM 157 CB ASP A 21 8.296 3.962 1.910 1.00 0.00 ATOM 158 CG ASP A 21 7.098 3.505 1.101 1.00 0.00 ATOM 159 OD1 ASP A 21 7.277 3.170 -0.088 1.00 0.00 ATOM 160 OD2 ASP A 21 5.979 3.483 1.657 1.00 0.00 ATOM 161 O ASP A 21 9.987 4.511 -0.334 1.00 0.00 ATOM 162 C ASP A 21 10.053 3.391 0.186 1.00 0.00 ATOM 163 N LYS A 22 10.423 2.303 -0.413 1.00 0.00 ATOM 164 CA LYS A 22 10.871 2.176 -1.774 1.00 0.00 ATOM 165 CB LYS A 22 12.322 1.693 -1.818 1.00 0.00 ATOM 166 CG LYS A 22 13.323 2.681 -1.240 1.00 0.00 ATOM 167 CD LYS A 22 14.745 2.159 -1.360 1.00 0.00 ATOM 168 CE LYS A 22 15.748 3.159 -0.807 1.00 0.00 ATOM 169 NZ LYS A 22 17.149 2.673 -0.944 1.00 0.00 ATOM 170 O LYS A 22 9.583 0.177 -1.764 1.00 0.00 ATOM 171 C LYS A 22 9.949 1.173 -2.399 1.00 0.00 ATOM 172 N SER A 23 9.764 1.238 -3.697 1.00 0.00 ATOM 173 CA SER A 23 8.817 0.339 -4.368 1.00 0.00 ATOM 174 CB SER A 23 8.973 0.433 -5.887 1.00 0.00 ATOM 175 OG SER A 23 8.581 1.709 -6.362 1.00 0.00 ATOM 176 O SER A 23 7.935 -1.740 -3.590 1.00 0.00 ATOM 177 C SER A 23 8.947 -1.175 -4.035 1.00 0.00 ATOM 178 N LYS A 24 10.106 -1.797 -4.113 1.00 0.00 ATOM 179 CA LYS A 24 10.361 -3.234 -3.801 1.00 0.00 ATOM 180 CB LYS A 24 11.809 -3.605 -4.128 1.00 0.00 ATOM 181 CG LYS A 24 12.130 -3.603 -5.614 1.00 0.00 ATOM 182 CD LYS A 24 13.588 -3.951 -5.864 1.00 0.00 ATOM 183 CE LYS A 24 13.899 -3.988 -7.351 1.00 0.00 ATOM 184 NZ LYS A 24 15.332 -4.299 -7.611 1.00 0.00 ATOM 185 O LYS A 24 9.907 -4.793 -2.071 1.00 0.00 ATOM 186 C LYS A 24 10.134 -3.612 -2.306 1.00 0.00 ATOM 187 N ASP A 25 10.045 -2.672 -1.354 1.00 0.00 ATOM 188 CA ASP A 25 9.885 -2.890 0.076 1.00 0.00 ATOM 189 CB ASP A 25 9.743 -1.555 0.809 1.00 0.00 ATOM 190 CG ASP A 25 9.811 -1.707 2.316 1.00 0.00 ATOM 191 OD1 ASP A 25 8.993 -2.468 2.874 1.00 0.00 ATOM 192 OD2 ASP A 25 10.683 -1.065 2.939 1.00 0.00 ATOM 193 O ASP A 25 7.599 -3.117 0.664 1.00 0.00 ATOM 194 C ASP A 25 8.673 -3.713 0.452 1.00 0.00 ATOM 195 N GLU A 26 9.003 -4.765 1.163 1.00 0.00 ATOM 196 CA GLU A 26 8.130 -5.774 1.760 1.00 0.00 ATOM 197 CB GLU A 26 8.910 -7.060 2.039 1.00 0.00 ATOM 198 CG GLU A 26 9.392 -7.778 0.789 1.00 0.00 ATOM 199 CD GLU A 26 10.092 -9.085 1.101 1.00 0.00 ATOM 200 OE1 GLU A 26 10.257 -9.400 2.298 1.00 0.00 ATOM 201 OE2 GLU A 26 10.477 -9.795 0.148 1.00 0.00 ATOM 202 O GLU A 26 8.371 -4.815 3.846 1.00 0.00 ATOM 203 C GLU A 26 7.580 -5.248 3.043 1.00 0.00 ATOM 204 N LEU A 27 6.242 -5.279 3.261 1.00 0.00 ATOM 205 CA LEU A 27 5.714 -4.710 4.453 1.00 0.00 ATOM 206 CB LEU A 27 4.202 -4.931 4.528 1.00 0.00 ATOM 207 CG LEU A 27 3.349 -4.117 3.553 1.00 0.00 ATOM 208 CD1 LEU A 27 1.901 -4.583 3.587 1.00 0.00 ATOM 209 CD2 LEU A 27 3.381 -2.640 3.915 1.00 0.00 ATOM 210 O LEU A 27 7.299 -4.786 6.223 1.00 0.00 ATOM 211 C LEU A 27 6.376 -5.369 5.723 1.00 0.00 ATOM 212 N ILE A 28 6.220 -6.691 5.941 1.00 0.00 ATOM 213 CA ILE A 28 6.794 -7.360 7.132 1.00 0.00 ATOM 214 CB ILE A 28 6.256 -8.794 7.288 1.00 0.00 ATOM 215 CG1 ILE A 28 4.757 -8.771 7.597 1.00 0.00 ATOM 216 CG2 ILE A 28 6.970 -9.511 8.423 1.00 0.00 ATOM 217 CD1 ILE A 28 4.092 -10.126 7.497 1.00 0.00 ATOM 218 O ILE A 28 8.990 -7.037 8.015 1.00 0.00 ATOM 219 C ILE A 28 8.357 -7.456 7.045 1.00 0.00 ATOM 220 N CYS A 29 8.961 -8.091 6.003 1.00 0.00 ATOM 221 CA CYS A 29 10.403 -8.133 5.919 1.00 0.00 ATOM 222 CB CYS A 29 10.845 -8.655 4.550 1.00 0.00 ATOM 223 SG CYS A 29 12.637 -8.775 4.340 1.00 0.00 ATOM 224 O CYS A 29 11.944 -6.617 6.823 1.00 0.00 ATOM 225 C CYS A 29 10.940 -6.707 6.124 1.00 0.00 ATOM 226 N LYS A 30 10.584 -5.759 5.288 1.00 0.00 ATOM 227 CA LYS A 30 10.987 -4.435 5.529 1.00 0.00 ATOM 228 CB LYS A 30 11.640 -3.838 4.281 1.00 0.00 ATOM 229 CG LYS A 30 12.951 -4.501 3.890 1.00 0.00 ATOM 230 CD LYS A 30 13.554 -3.847 2.656 1.00 0.00 ATOM 231 CE LYS A 30 14.861 -4.514 2.261 1.00 0.00 ATOM 232 NZ LYS A 30 15.572 -3.755 1.196 1.00 0.00 ATOM 233 O LYS A 30 9.298 -2.742 5.122 1.00 0.00 ATOM 234 C LYS A 30 9.663 -3.643 5.907 1.00 0.00 ATOM 235 N GLY A 31 9.368 -3.508 7.223 1.00 0.00 ATOM 236 CA GLY A 31 8.296 -2.639 7.809 1.00 0.00 ATOM 237 O GLY A 31 6.010 -2.005 7.387 1.00 0.00 ATOM 238 C GLY A 31 6.674 -2.858 7.900 1.00 0.00 ATOM 239 N ASP A 32 6.019 -3.798 8.644 1.00 0.00 ATOM 240 CA ASP A 32 4.555 -4.064 9.027 1.00 0.00 ATOM 241 CB ASP A 32 4.048 -2.985 9.986 1.00 0.00 ATOM 242 CG ASP A 32 4.670 -3.092 11.364 1.00 0.00 ATOM 243 OD1 ASP A 32 5.316 -4.123 11.646 1.00 0.00 ATOM 244 OD2 ASP A 32 4.512 -2.144 12.162 1.00 0.00 ATOM 245 O ASP A 32 3.394 -5.022 7.158 1.00 0.00 ATOM 246 C ASP A 32 3.328 -4.135 7.988 1.00 0.00 ATOM 247 N ARG A 33 2.056 -3.614 8.313 1.00 0.00 ATOM 248 CA ARG A 33 0.823 -3.703 7.440 1.00 0.00 ATOM 249 CB ARG A 33 0.171 -5.081 7.573 1.00 0.00 ATOM 250 CG ARG A 33 -0.373 -5.379 8.961 1.00 0.00 ATOM 251 CD ARG A 33 -1.010 -6.757 9.020 1.00 0.00 ATOM 252 NE ARG A 33 -1.561 -7.050 10.341 1.00 0.00 ATOM 253 CZ ARG A 33 -2.251 -8.146 10.637 1.00 0.00 ATOM 254 NH1 ARG A 33 -2.714 -8.327 11.866 1.00 0.00 ATOM 255 NH2 ARG A 33 -2.477 -9.059 9.703 1.00 0.00 ATOM 256 O ARG A 33 -0.907 -2.619 8.795 1.00 0.00 ATOM 257 C ARG A 33 -0.387 -2.699 7.673 1.00 0.00 ATOM 258 N LEU A 34 -1.073 -2.318 6.551 1.00 0.00 ATOM 259 CA LEU A 34 -2.237 -1.406 6.445 1.00 0.00 ATOM 260 CB LEU A 34 -1.781 0.053 6.500 1.00 0.00 ATOM 261 CG LEU A 34 -2.879 1.112 6.380 1.00 0.00 ATOM 262 CD1 LEU A 34 -3.868 0.993 7.530 1.00 0.00 ATOM 263 CD2 LEU A 34 -2.283 2.511 6.409 1.00 0.00 ATOM 264 O LEU A 34 -2.680 -1.011 4.080 1.00 0.00 ATOM 265 C LEU A 34 -3.105 -1.525 5.122 1.00 0.00 ATOM 266 N ALA A 35 -4.297 -2.070 5.147 1.00 0.00 ATOM 267 CA ALA A 35 -5.178 -2.154 3.953 1.00 0.00 ATOM 268 CB ALA A 35 -5.572 -3.599 3.685 1.00 0.00 ATOM 269 O ALA A 35 -6.925 -0.767 3.081 1.00 0.00 ATOM 270 C ALA A 35 -6.491 -1.362 4.071 1.00 0.00 ATOM 271 N PHE A 36 -7.048 -1.301 5.305 1.00 0.00 ATOM 272 CA PHE A 36 -8.203 -0.538 5.570 1.00 0.00 ATOM 273 CB PHE A 36 -8.643 -0.720 7.024 1.00 0.00 ATOM 274 CG PHE A 36 -9.828 0.120 7.408 1.00 0.00 ATOM 275 CD1 PHE A 36 -11.107 -0.248 7.029 1.00 0.00 ATOM 276 CD2 PHE A 36 -9.663 1.278 8.148 1.00 0.00 ATOM 277 CE1 PHE A 36 -12.197 0.525 7.382 1.00 0.00 ATOM 278 CE2 PHE A 36 -10.754 2.050 8.502 1.00 0.00 ATOM 279 CZ PHE A 36 -12.016 1.678 8.122 1.00 0.00 ATOM 280 O PHE A 36 -8.620 1.636 4.732 1.00 0.00 ATOM 281 C PHE A 36 -7.797 0.923 5.292 1.00 0.00 ATOM 282 N PRO A 37 -6.751 1.509 5.951 1.00 0.00 ATOM 283 CA PRO A 37 -6.418 2.852 5.509 1.00 0.00 ATOM 284 CB PRO A 37 -5.089 3.152 6.205 1.00 0.00 ATOM 285 CG PRO A 37 -5.137 2.351 7.463 1.00 0.00 ATOM 286 CD PRO A 37 -5.784 1.044 7.100 1.00 0.00 ATOM 287 O PRO A 37 -6.604 4.191 3.529 1.00 0.00 ATOM 288 C PRO A 37 -6.237 3.086 3.950 1.00 0.00 ATOM 289 N ILE A 38 -5.704 2.180 3.086 1.00 0.00 ATOM 290 CA ILE A 38 -5.636 2.516 1.626 1.00 0.00 ATOM 291 CB ILE A 38 -5.003 1.372 0.812 1.00 0.00 ATOM 292 CG1 ILE A 38 -3.527 1.208 1.182 1.00 0.00 ATOM 293 CG2 ILE A 38 -5.097 1.663 -0.678 1.00 0.00 ATOM 294 CD1 ILE A 38 -2.904 -0.067 0.656 1.00 0.00 ATOM 295 O ILE A 38 -7.258 3.696 0.283 1.00 0.00 ATOM 296 C ILE A 38 -7.074 2.769 1.084 1.00 0.00 ATOM 297 N LYS A 39 -8.009 1.815 1.244 1.00 0.00 ATOM 298 CA LYS A 39 -9.422 1.991 0.857 1.00 0.00 ATOM 299 CB LYS A 39 -10.306 0.973 1.580 1.00 0.00 ATOM 300 CG LYS A 39 -10.094 -0.463 1.131 1.00 0.00 ATOM 301 CD LYS A 39 -11.023 -1.415 1.867 1.00 0.00 ATOM 302 CE LYS A 39 -10.778 -2.857 1.452 1.00 0.00 ATOM 303 NZ LYS A 39 -11.669 -3.803 2.180 1.00 0.00 ATOM 304 O LYS A 39 -10.711 3.941 0.428 1.00 0.00 ATOM 305 C LYS A 39 -9.927 3.409 1.218 1.00 0.00 ATOM 306 N ASP A 40 -9.815 3.821 2.506 1.00 0.00 ATOM 307 CA ASP A 40 -10.177 5.144 2.945 1.00 0.00 ATOM 308 CB ASP A 40 -9.753 5.361 4.399 1.00 0.00 ATOM 309 CG ASP A 40 -10.620 4.596 5.379 1.00 0.00 ATOM 310 OD1 ASP A 40 -11.681 4.086 4.961 1.00 0.00 ATOM 311 OD2 ASP A 40 -10.239 4.507 6.565 1.00 0.00 ATOM 312 O ASP A 40 -10.220 7.111 1.553 1.00 0.00 ATOM 313 C ASP A 40 -9.488 6.261 2.073 1.00 0.00 ATOM 314 N GLY A 41 -8.138 6.293 1.910 1.00 0.00 ATOM 315 CA GLY A 41 -7.459 7.308 1.073 1.00 0.00 ATOM 316 O GLY A 41 -8.588 8.424 -0.697 1.00 0.00 ATOM 317 C GLY A 41 -8.089 7.370 -0.347 1.00 0.00 ATOM 318 N ILE A 42 -8.074 6.277 -1.073 1.00 0.00 ATOM 319 CA ILE A 42 -8.732 6.346 -2.311 1.00 0.00 ATOM 320 CB ILE A 42 -7.878 5.737 -3.439 1.00 0.00 ATOM 321 CG1 ILE A 42 -6.499 6.399 -3.480 1.00 0.00 ATOM 322 CG2 ILE A 42 -8.552 5.942 -4.787 1.00 0.00 ATOM 323 CD1 ILE A 42 -6.545 7.891 -3.723 1.00 0.00 ATOM 324 O ILE A 42 -9.826 4.303 -2.117 1.00 0.00 ATOM 325 C ILE A 42 -9.961 5.575 -2.092 1.00 0.00 ATOM 326 N PRO A 43 -11.215 6.104 -1.896 1.00 0.00 ATOM 327 CA PRO A 43 -12.278 5.208 -1.715 1.00 0.00 ATOM 328 CB PRO A 43 -13.521 6.099 -1.737 1.00 0.00 ATOM 329 CG PRO A 43 -13.041 7.423 -1.245 1.00 0.00 ATOM 330 CD PRO A 43 -11.670 7.614 -1.832 1.00 0.00 ATOM 331 O PRO A 43 -12.682 4.406 -3.975 1.00 0.00 ATOM 332 C PRO A 43 -12.378 4.140 -2.796 1.00 0.00 ATOM 333 N MET A 44 -12.309 2.939 -2.238 1.00 0.00 ATOM 334 CA MET A 44 -12.347 1.685 -2.922 1.00 0.00 ATOM 335 CB MET A 44 -11.061 1.473 -3.723 1.00 0.00 ATOM 336 CG MET A 44 -9.810 1.354 -2.869 1.00 0.00 ATOM 337 SD MET A 44 -8.298 1.310 -3.851 1.00 0.00 ATOM 338 CE MET A 44 -7.137 0.652 -2.656 1.00 0.00 ATOM 339 O MET A 44 -12.059 0.646 -0.696 1.00 0.00 ATOM 340 C MET A 44 -12.495 0.520 -1.869 1.00 0.00 ATOM 341 N MET A 45 -12.870 -0.676 -2.310 1.00 0.00 ATOM 342 CA MET A 45 -13.031 -1.877 -1.504 1.00 0.00 ATOM 343 CB MET A 45 -14.499 -2.305 -1.468 1.00 0.00 ATOM 344 CG MET A 45 -14.775 -3.501 -0.570 1.00 0.00 ATOM 345 SD MET A 45 -16.520 -3.955 -0.534 1.00 0.00 ATOM 346 CE MET A 45 -17.211 -2.571 0.369 1.00 0.00 ATOM 347 O MET A 45 -12.499 -3.500 -3.208 1.00 0.00 ATOM 348 C MET A 45 -12.198 -3.013 -2.103 1.00 0.00 ATOM 349 N LEU A 46 -11.217 -3.489 -1.359 1.00 0.00 ATOM 350 CA LEU A 46 -10.284 -4.519 -1.819 1.00 0.00 ATOM 351 CB LEU A 46 -8.862 -4.199 -1.355 1.00 0.00 ATOM 352 CG LEU A 46 -8.263 -2.884 -1.859 1.00 0.00 ATOM 353 CD1 LEU A 46 -6.883 -2.658 -1.263 1.00 0.00 ATOM 354 CD2 LEU A 46 -8.130 -2.901 -3.374 1.00 0.00 ATOM 355 O LEU A 46 -10.736 -6.074 -0.031 1.00 0.00 ATOM 356 C LEU A 46 -10.700 -5.898 -1.243 1.00 0.00 ATOM 357 N GLU A 47 -10.755 -6.894 -2.136 1.00 0.00 ATOM 358 CA GLU A 47 -11.175 -8.255 -1.782 1.00 0.00 ATOM 359 CB GLU A 47 -12.665 -8.448 -2.071 1.00 0.00 ATOM 360 CG GLU A 47 -13.577 -7.544 -1.257 1.00 0.00 ATOM 361 CD GLU A 47 -15.046 -7.791 -1.542 1.00 0.00 ATOM 362 OE1 GLU A 47 -15.350 -8.652 -2.394 1.00 0.00 ATOM 363 OE2 GLU A 47 -15.893 -7.123 -0.912 1.00 0.00 ATOM 364 O GLU A 47 -10.439 -9.308 -3.790 1.00 0.00 ATOM 365 C GLU A 47 -10.404 -9.343 -2.579 1.00 0.00 ATOM 366 N SER A 48 -10.093 -10.449 -1.899 1.00 0.00 ATOM 367 CA SER A 48 -9.284 -11.608 -2.397 1.00 0.00 ATOM 368 CB SER A 48 -10.143 -12.526 -3.269 1.00 0.00 ATOM 369 OG SER A 48 -11.248 -13.033 -2.542 1.00 0.00 ATOM 370 O SER A 48 -7.260 -12.102 -3.660 1.00 0.00 ATOM 371 C SER A 48 -8.036 -11.211 -3.272 1.00 0.00 ATOM 372 N GLU A 49 -7.689 -9.928 -3.176 1.00 0.00 ATOM 373 CA GLU A 49 -6.537 -9.291 -3.792 1.00 0.00 ATOM 374 CB GLU A 49 -6.986 -8.272 -4.841 1.00 0.00 ATOM 375 CG GLU A 49 -7.779 -8.873 -5.991 1.00 0.00 ATOM 376 CD GLU A 49 -8.083 -7.863 -7.079 1.00 0.00 ATOM 377 OE1 GLU A 49 -8.768 -6.861 -6.786 1.00 0.00 ATOM 378 OE2 GLU A 49 -7.635 -8.073 -8.227 1.00 0.00 ATOM 379 O GLU A 49 -4.526 -8.232 -2.936 1.00 0.00 ATOM 380 C GLU A 49 -5.687 -8.545 -2.683 1.00 0.00 ATOM 381 N ALA A 50 -6.127 -8.706 -1.396 1.00 0.00 ATOM 382 CA ALA A 50 -5.522 -8.120 -0.170 1.00 0.00 ATOM 383 CB ALA A 50 -6.557 -8.031 0.941 1.00 0.00 ATOM 384 O ALA A 50 -3.435 -8.523 0.922 1.00 0.00 ATOM 385 C ALA A 50 -4.359 -9.030 0.275 1.00 0.00 ATOM 386 N ARG A 51 -4.617 -10.340 0.317 1.00 0.00 ATOM 387 CA ARG A 51 -3.634 -11.357 0.609 1.00 0.00 ATOM 388 CB ARG A 51 -4.180 -12.744 0.264 1.00 0.00 ATOM 389 CG ARG A 51 -3.250 -13.887 0.638 1.00 0.00 ATOM 390 CD ARG A 51 -3.793 -15.222 0.153 1.00 0.00 ATOM 391 NE ARG A 51 -3.812 -15.307 -1.306 1.00 0.00 ATOM 392 CZ ARG A 51 -2.740 -15.549 -2.054 1.00 0.00 ATOM 393 NH1 ARG A 51 -2.853 -15.609 -3.374 1.00 0.00 ATOM 394 NH2 ARG A 51 -1.559 -15.732 -1.481 1.00 0.00 ATOM 395 O ARG A 51 -1.253 -11.239 0.316 1.00 0.00 ATOM 396 C ARG A 51 -2.346 -11.098 -0.232 1.00 0.00 ATOM 397 N GLU A 52 -2.458 -10.856 -1.533 1.00 0.00 ATOM 398 CA GLU A 52 -1.349 -10.525 -2.440 1.00 0.00 ATOM 399 CB GLU A 52 -1.789 -10.666 -3.898 1.00 0.00 ATOM 400 CG GLU A 52 -2.063 -12.098 -4.329 1.00 0.00 ATOM 401 CD GLU A 52 -2.663 -12.184 -5.718 1.00 0.00 ATOM 402 OE1 GLU A 52 -2.936 -11.121 -6.314 1.00 0.00 ATOM 403 OE2 GLU A 52 -2.861 -13.315 -6.210 1.00 0.00 ATOM 404 O GLU A 52 0.153 -8.752 -3.028 1.00 0.00 ATOM 405 C GLU A 52 -0.789 -9.056 -2.288 1.00 0.00 ATOM 406 N LEU A 53 -1.264 -8.217 -1.354 1.00 0.00 ATOM 407 CA LEU A 53 -0.626 -6.924 -1.238 1.00 0.00 ATOM 408 CB LEU A 53 -1.626 -5.875 -0.748 1.00 0.00 ATOM 409 CG LEU A 53 -2.860 -5.653 -1.624 1.00 0.00 ATOM 410 CD1 LEU A 53 -3.779 -4.611 -1.006 1.00 0.00 ATOM 411 CD2 LEU A 53 -2.457 -5.170 -3.009 1.00 0.00 ATOM 412 O LEU A 53 0.332 -6.645 0.939 1.00 0.00 ATOM 413 C LEU A 53 0.541 -7.051 -0.218 1.00 0.00 ATOM 414 N ALA A 54 1.679 -7.731 -0.527 1.00 0.00 ATOM 415 CA ALA A 54 2.726 -7.684 0.518 1.00 0.00 ATOM 416 CB ALA A 54 3.649 -8.887 0.398 1.00 0.00 ATOM 417 O ALA A 54 3.003 -5.361 0.763 1.00 0.00 ATOM 418 C ALA A 54 3.413 -6.355 0.175 1.00 0.00 ATOM 419 N PRO A 55 4.693 -6.346 -0.440 1.00 0.00 ATOM 420 CA PRO A 55 5.158 -5.083 -0.883 1.00 0.00 ATOM 421 CB PRO A 55 6.669 -5.142 -0.650 1.00 0.00 ATOM 422 CG PRO A 55 7.021 -6.579 -0.841 1.00 0.00 ATOM 423 CD PRO A 55 5.819 -7.365 -0.395 1.00 0.00 ATOM 424 O PRO A 55 4.120 -5.923 -2.994 1.00 0.00 ATOM 425 C PRO A 55 4.733 -5.035 -2.409 1.00 0.00 ATOM 426 N GLU A 56 5.361 -4.107 -3.149 1.00 0.00 ATOM 427 CA GLU A 56 5.268 -3.871 -4.619 1.00 0.00 ATOM 428 CB GLU A 56 6.229 -4.794 -5.372 1.00 0.00 ATOM 429 CG GLU A 56 7.698 -4.522 -5.091 1.00 0.00 ATOM 430 CD GLU A 56 8.617 -5.486 -5.815 1.00 0.00 ATOM 431 OE1 GLU A 56 8.104 -6.417 -6.470 1.00 0.00 ATOM 432 OE2 GLU A 56 9.850 -5.309 -5.728 1.00 0.00 ATOM 433 O GLU A 56 3.718 -3.909 -6.472 1.00 0.00 ATOM 434 C GLU A 56 3.829 -4.125 -5.245 1.00 0.00 ATOM 435 N GLU A 57 2.746 -4.264 -4.470 1.00 0.00 ATOM 436 CA GLU A 57 1.445 -4.455 -5.087 1.00 0.00 ATOM 437 CB GLU A 57 0.904 -5.852 -4.776 1.00 0.00 ATOM 438 CG GLU A 57 1.787 -6.985 -5.273 1.00 0.00 ATOM 439 CD GLU A 57 1.786 -7.103 -6.785 1.00 0.00 ATOM 440 OE1 GLU A 57 0.946 -6.443 -7.432 1.00 0.00 ATOM 441 OE2 GLU A 57 2.625 -7.856 -7.322 1.00 0.00 ATOM 442 O GLU A 57 -0.734 -3.425 -5.062 1.00 0.00 ATOM 443 C GLU A 57 0.416 -3.415 -4.567 1.00 0.00 ATOM 444 N GLU A 58 0.787 -2.455 -3.681 1.00 0.00 ATOM 445 CA GLU A 58 -0.065 -1.443 -3.205 1.00 0.00 ATOM 446 CB GLU A 58 0.580 -0.710 -2.027 1.00 0.00 ATOM 447 CG GLU A 58 0.716 -1.555 -0.770 1.00 0.00 ATOM 448 CD GLU A 58 1.569 -2.789 -0.988 1.00 0.00 ATOM 449 OE1 GLU A 58 2.710 -2.644 -1.477 1.00 0.00 ATOM 450 OE2 GLU A 58 1.098 -3.901 -0.669 1.00 0.00 ATOM 451 O GLU A 58 -1.534 -0.251 -4.642 1.00 0.00 ATOM 452 C GLU A 58 -0.349 -0.431 -4.310 1.00 0.00 ATOM 453 N VAL A 59 0.714 0.159 -4.828 1.00 0.00 ATOM 454 CA VAL A 59 0.592 1.083 -5.927 1.00 0.00 ATOM 455 CB VAL A 59 1.971 1.559 -6.420 1.00 0.00 ATOM 456 CG1 VAL A 59 1.829 2.371 -7.698 1.00 0.00 ATOM 457 CG2 VAL A 59 2.641 2.431 -5.369 1.00 0.00 ATOM 458 O VAL A 59 -0.965 1.061 -7.739 1.00 0.00 ATOM 459 C VAL A 59 -0.140 0.402 -7.121 1.00 0.00 ATOM 460 N LYS A 60 0.227 -0.830 -7.538 1.00 0.00 ATOM 461 CA LYS A 60 -0.423 -1.606 -8.595 1.00 0.00 ATOM 462 CB LYS A 60 0.136 -3.029 -8.636 1.00 0.00 ATOM 463 CG LYS A 60 -0.448 -3.895 -9.741 1.00 0.00 ATOM 464 CD LYS A 60 0.186 -5.276 -9.754 1.00 0.00 ATOM 465 CE LYS A 60 -0.423 -6.152 -10.837 1.00 0.00 ATOM 466 NZ LYS A 60 0.207 -7.501 -10.879 1.00 0.00 ATOM 467 O LYS A 60 -2.708 -1.267 -9.236 1.00 0.00 ATOM 468 C LYS A 60 -1.977 -1.680 -8.330 1.00 0.00 ATOM 469 N LEU A 61 -2.450 -2.216 -7.213 1.00 0.00 ATOM 470 CA LEU A 61 -3.881 -2.310 -6.814 1.00 0.00 ATOM 471 CB LEU A 61 -4.004 -2.817 -5.376 1.00 0.00 ATOM 472 CG LEU A 61 -5.392 -3.292 -4.941 1.00 0.00 ATOM 473 CD1 LEU A 61 -5.318 -4.014 -3.604 1.00 0.00 ATOM 474 CD2 LEU A 61 -6.342 -2.113 -4.793 1.00 0.00 ATOM 475 O LEU A 61 -5.577 -0.856 -7.662 1.00 0.00 ATOM 476 C LEU A 61 -4.627 -0.954 -6.880 1.00 0.00 ATOM 477 N GLU A 62 -4.194 0.122 -6.220 1.00 0.00 ATOM 478 CA GLU A 62 -4.934 1.401 -6.394 1.00 0.00 ATOM 479 CB GLU A 62 -4.355 2.483 -5.480 1.00 0.00 ATOM 480 CG GLU A 62 -5.226 3.723 -5.359 1.00 0.00 ATOM 481 CD GLU A 62 -5.028 4.690 -6.510 1.00 0.00 ATOM 482 OE1 GLU A 62 -3.861 4.997 -6.834 1.00 0.00 ATOM 483 OE2 GLU A 62 -6.039 5.140 -7.088 1.00 0.00 ATOM 484 O GLU A 62 -5.886 2.302 -8.375 1.00 0.00 ATOM 485 C GLU A 62 -4.838 1.912 -7.884 1.00 0.00 ATOM 486 N HIS A 63 -3.637 2.149 -8.474 1.00 0.00 ATOM 487 CA HIS A 63 -3.534 2.564 -9.877 1.00 0.00 ATOM 488 CB HIS A 63 -2.114 2.336 -10.400 1.00 0.00 ATOM 489 CG HIS A 63 -1.941 2.683 -11.846 1.00 0.00 ATOM 490 CD2 HIS A 63 -1.880 1.935 -13.094 1.00 0.00 ATOM 491 ND1 HIS A 63 -1.786 3.979 -12.288 1.00 0.00 ATOM 492 CE1 HIS A 63 -1.653 3.973 -13.626 1.00 0.00 ATOM 493 NE2 HIS A 63 -1.709 2.750 -14.116 1.00 0.00 ATOM 494 O HIS A 63 -4.925 2.275 -11.843 1.00 0.00 ATOM 495 C HIS A 63 -4.529 1.750 -10.810 1.00 0.00 ATOM 496 N HIS A 64 -4.561 0.426 -10.726 1.00 0.00 ATOM 497 CA HIS A 64 -5.475 -0.513 -11.511 1.00 0.00 ATOM 498 CB HIS A 64 -5.076 -1.971 -11.274 1.00 0.00 ATOM 499 CG HIS A 64 -5.906 -2.956 -12.037 1.00 0.00 ATOM 500 CD2 HIS A 64 -6.907 -3.956 -11.695 1.00 0.00 ATOM 501 ND1 HIS A 64 -5.835 -3.086 -13.407 1.00 0.00 ATOM 502 CE1 HIS A 64 -6.692 -4.045 -13.801 1.00 0.00 ATOM 503 NE2 HIS A 64 -7.339 -4.571 -12.779 1.00 0.00 ATOM 504 O HIS A 64 -7.662 -1.141 -11.895 1.00 0.00 ATOM 505 C HIS A 64 -6.932 -0.424 -11.166 1.00 0.00 ATOM 506 N HIS A 65 -7.311 -0.226 -9.912 1.00 0.00 ATOM 507 CA HIS A 65 -8.686 -0.060 -9.464 1.00 0.00 ATOM 508 CB HIS A 65 -8.912 -0.798 -8.143 1.00 0.00 ATOM 509 CG HIS A 65 -8.779 -2.285 -8.251 1.00 0.00 ATOM 510 CD2 HIS A 65 -7.840 -3.282 -7.757 1.00 0.00 ATOM 511 ND1 HIS A 65 -9.674 -3.064 -8.951 1.00 0.00 ATOM 512 CE1 HIS A 65 -9.294 -4.351 -8.868 1.00 0.00 ATOM 513 NE2 HIS A 65 -8.194 -4.489 -8.153 1.00 0.00 ATOM 514 O HIS A 65 -10.117 1.617 -8.538 1.00 0.00 ATOM 515 C HIS A 65 -9.093 1.442 -9.222 1.00 0.00 ATOM 516 N HIS A 66 -8.595 2.391 -10.007 1.00 0.00 ATOM 517 CA HIS A 66 -8.864 3.838 -9.812 1.00 0.00 ATOM 518 CB HIS A 66 -8.574 4.615 -11.098 1.00 0.00 ATOM 519 CG HIS A 66 -9.529 4.318 -12.212 1.00 0.00 ATOM 520 CD2 HIS A 66 -10.674 4.993 -12.805 1.00 0.00 ATOM 521 ND1 HIS A 66 -9.455 3.169 -12.969 1.00 0.00 ATOM 522 CE1 HIS A 66 -10.439 3.185 -13.886 1.00 0.00 ATOM 523 NE2 HIS A 66 -11.174 4.276 -13.793 1.00 0.00 ATOM 524 O HIS A 66 -11.089 3.931 -10.347 1.00 0.00 ATOM 525 C HIS A 66 -10.266 4.175 -9.436 1.00 0.00 ATOM 526 N HIS A 67 -10.276 5.350 -8.739 1.00 0.00 ATOM 527 CA HIS A 67 -11.403 5.950 -8.045 1.00 0.00 ATOM 528 CB HIS A 67 -11.478 7.449 -8.342 1.00 0.00 ATOM 529 CG HIS A 67 -10.299 8.224 -7.843 1.00 0.00 ATOM 530 CD2 HIS A 67 -9.146 8.869 -8.455 1.00 0.00 ATOM 531 ND1 HIS A 67 -10.092 8.487 -6.506 1.00 0.00 ATOM 532 CE1 HIS A 67 -8.958 9.197 -6.369 1.00 0.00 ATOM 533 NE2 HIS A 67 -8.385 9.429 -7.534 1.00 0.00 ATOM 534 O HIS A 67 -12.575 4.075 -8.215 1.00 0.00 ATOM 535 C HIS A 67 -12.562 5.200 -8.606 1.00 0.00 ATOM 536 N HIS A 68 -13.788 5.753 -8.662 1.00 0.00 ATOM 537 CA HIS A 68 -14.966 5.120 -9.264 1.00 0.00 ATOM 538 CB HIS A 68 -15.399 5.879 -10.520 1.00 0.00 ATOM 539 CG HIS A 68 -15.843 7.284 -10.254 1.00 0.00 ATOM 540 CD2 HIS A 68 -15.290 8.610 -10.490 1.00 0.00 ATOM 541 ND1 HIS A 68 -17.042 7.583 -9.644 1.00 0.00 ATOM 542 CE1 HIS A 68 -17.161 8.919 -9.543 1.00 0.00 ATOM 543 NE2 HIS A 68 -16.113 9.541 -10.049 1.00 0.00 ATOM 544 O HIS A 68 -15.069 2.721 -8.949 1.00 0.00 ATOM 545 C HIS A 68 -14.690 3.650 -9.675 1.00 0.00 ENDMDL