EXPDTA T0348TS550_3-scwrl MODEL 1 REMARK 44 REMARK 44 model 1 is called T0348TS550_3-scwrl ATOM 1 C PRO 17 1.733 10.993 7.017 1.00 0.00 ATOM 2 N LEU A 18 2.810 11.210 7.120 1.00 0.00 ATOM 3 CA LEU A 18 4.110 10.640 6.800 1.00 0.00 ATOM 4 CB LEU A 18 5.086 11.738 6.372 1.00 0.00 ATOM 5 CG LEU A 18 4.641 12.622 5.204 1.00 0.00 ATOM 6 CD1 LEU A 18 5.652 13.731 4.955 1.00 0.00 ATOM 7 CD2 LEU A 18 4.509 11.803 3.930 1.00 0.00 ATOM 8 O LEU A 18 5.340 10.530 8.850 1.00 0.00 ATOM 9 C LEU A 18 4.710 9.920 8.000 1.00 0.00 ATOM 10 N VAL A 19 3.711 9.327 9.007 1.00 0.00 ATOM 11 CA VAL A 19 4.148 8.322 9.980 1.00 0.00 ATOM 12 CB VAL A 19 4.369 8.943 11.372 1.00 0.00 ATOM 13 CG1 VAL A 19 5.458 10.003 11.316 1.00 0.00 ATOM 14 CG2 VAL A 19 3.089 9.594 11.874 1.00 0.00 ATOM 15 O VAL A 19 3.357 6.426 11.207 1.00 0.00 ATOM 16 C VAL A 19 3.190 7.155 10.219 1.00 0.00 ATOM 17 N PHE A 20 2.206 6.960 9.340 1.00 0.00 ATOM 18 CA PHE A 20 1.241 5.874 9.531 1.00 0.00 ATOM 19 CB PHE A 20 -0.124 6.264 8.961 1.00 0.00 ATOM 20 CG PHE A 20 -0.865 7.270 9.795 1.00 0.00 ATOM 21 CD1 PHE A 20 -0.297 7.789 10.945 1.00 0.00 ATOM 22 CD2 PHE A 20 -2.130 7.697 9.430 1.00 0.00 ATOM 23 CE1 PHE A 20 -0.978 8.715 11.713 1.00 0.00 ATOM 24 CE2 PHE A 20 -2.811 8.622 10.197 1.00 0.00 ATOM 25 CZ PHE A 20 -2.240 9.131 11.334 1.00 0.00 ATOM 26 O PHE A 20 2.165 3.658 9.489 1.00 0.00 ATOM 27 C PHE A 20 1.654 4.579 8.850 1.00 0.00 ATOM 28 N ASP A 21 1.411 4.509 7.549 1.00 0.00 ATOM 29 CA ASP A 21 1.762 3.331 6.772 1.00 0.00 ATOM 30 CB ASP A 21 0.515 2.497 6.470 1.00 0.00 ATOM 31 CG ASP A 21 -0.074 1.859 7.713 1.00 0.00 ATOM 32 OD1 ASP A 21 0.560 0.934 8.263 1.00 0.00 ATOM 33 OD2 ASP A 21 -1.169 2.284 8.137 1.00 0.00 ATOM 34 O ASP A 21 2.022 4.811 4.900 1.00 0.00 ATOM 35 C ASP A 21 2.396 3.776 5.465 1.00 0.00 ATOM 36 N LYS A 22 3.357 2.987 4.991 1.00 0.00 ATOM 37 CA LYS A 22 4.067 3.290 3.756 1.00 0.00 ATOM 38 CB LYS A 22 5.579 3.200 3.971 1.00 0.00 ATOM 39 CG LYS A 22 6.133 4.246 4.926 1.00 0.00 ATOM 40 CD LYS A 22 7.628 4.067 5.133 1.00 0.00 ATOM 41 CE LYS A 22 8.172 5.079 6.129 1.00 0.00 ATOM 42 NZ LYS A 22 8.051 6.474 5.625 1.00 0.00 ATOM 43 O LYS A 22 4.143 1.181 2.631 1.00 0.00 ATOM 44 C LYS A 22 3.707 2.330 2.637 1.00 0.00 ATOM 45 N SER A 23 2.890 2.810 1.704 1.00 0.00 ATOM 46 CA SER A 23 2.507 2.010 0.558 1.00 0.00 ATOM 47 CB SER A 23 1.081 2.349 0.120 1.00 0.00 ATOM 48 OG SER A 23 0.670 1.529 -0.959 1.00 0.00 ATOM 49 O SER A 23 4.647 2.755 -0.181 1.00 0.00 ATOM 50 C SER A 23 3.518 2.377 -0.507 1.00 0.00 ATOM 51 N LYS A 24 3.129 2.282 -1.773 1.00 0.00 ATOM 52 CA LYS A 24 4.025 2.629 -2.880 1.00 0.00 ATOM 53 CB LYS A 24 3.227 3.186 -4.061 1.00 0.00 ATOM 54 CG LYS A 24 2.373 2.152 -4.776 1.00 0.00 ATOM 55 CD LYS A 24 3.180 1.393 -5.816 1.00 0.00 ATOM 56 CE LYS A 24 3.794 0.134 -5.228 1.00 0.00 ATOM 57 NZ LYS A 24 4.584 -0.623 -6.238 1.00 0.00 ATOM 58 O LYS A 24 4.755 4.870 -2.333 1.00 0.00 ATOM 59 C LYS A 24 5.081 3.694 -2.518 1.00 0.00 ATOM 60 N ASP A 25 6.355 3.282 -2.372 1.00 0.00 ATOM 61 CA ASP A 25 7.401 4.255 -2.038 1.00 0.00 ATOM 62 CB ASP A 25 8.721 3.541 -1.738 1.00 0.00 ATOM 63 CG ASP A 25 9.789 4.485 -1.223 1.00 0.00 ATOM 64 OD1 ASP A 25 9.454 5.645 -0.905 1.00 0.00 ATOM 65 OD2 ASP A 25 10.962 4.064 -1.138 1.00 0.00 ATOM 66 O ASP A 25 8.805 5.245 -3.779 1.00 0.00 ATOM 67 C ASP A 25 7.759 5.312 -3.112 1.00 0.00 ATOM 68 N GLU A 26 6.845 6.277 -3.256 1.00 0.00 ATOM 69 CA GLU A 26 6.972 7.440 -4.140 1.00 0.00 ATOM 70 CB GLU A 26 5.618 7.793 -4.759 1.00 0.00 ATOM 71 CG GLU A 26 5.713 8.647 -6.013 1.00 0.00 ATOM 72 CD GLU A 26 4.364 8.873 -6.667 1.00 0.00 ATOM 73 OE1 GLU A 26 3.518 9.565 -6.061 1.00 0.00 ATOM 74 OE2 GLU A 26 4.153 8.359 -7.785 1.00 0.00 ATOM 75 O GLU A 26 7.465 9.686 -3.351 1.00 0.00 ATOM 76 C GLU A 26 7.479 8.475 -3.124 1.00 0.00 ATOM 77 N LEU A 27 8.540 8.630 -1.640 1.00 0.00 ATOM 78 CA LEU A 27 7.530 7.990 -0.810 1.00 0.00 ATOM 79 CB LEU A 27 7.197 8.866 0.400 1.00 0.00 ATOM 80 CG LEU A 27 8.097 8.699 1.626 1.00 0.00 ATOM 81 CD1 LEU A 27 9.563 8.683 1.218 1.00 0.00 ATOM 82 CD2 LEU A 27 7.888 9.843 2.606 1.00 0.00 ATOM 83 O LEU A 27 6.090 8.260 -2.710 1.00 0.00 ATOM 84 C LEU A 27 6.250 7.760 -1.600 1.00 0.00 ATOM 85 N ILE A 28 5.320 7.000 -1.010 1.00 0.00 ATOM 86 CA ILE A 28 4.050 6.710 -1.660 1.00 0.00 ATOM 87 CB ILE A 28 4.114 5.398 -2.463 1.00 0.00 ATOM 88 CG1 ILE A 28 2.806 5.174 -3.225 1.00 0.00 ATOM 89 CG2 ILE A 28 4.339 4.215 -1.534 1.00 0.00 ATOM 90 CD1 ILE A 28 2.614 6.111 -4.397 1.00 0.00 ATOM 91 O ILE A 28 3.130 5.980 0.420 1.00 0.00 ATOM 92 C ILE A 28 2.930 6.570 -0.630 1.00 0.00 ATOM 93 N CYS A 29 1.760 7.110 -0.950 1.00 0.00 ATOM 94 CA CYS A 29 0.620 7.040 -0.060 1.00 0.00 ATOM 95 CB CYS A 29 -0.378 8.155 -0.379 1.00 0.00 ATOM 96 SG CYS A 29 -1.109 8.052 -2.030 1.00 0.00 ATOM 97 O CYS A 29 -0.270 5.190 -1.310 1.00 0.00 ATOM 98 C CYS A 29 -0.100 5.700 -0.200 1.00 0.00 ATOM 99 N LYS A 30 -0.173 5.093 0.736 1.00 0.00 ATOM 100 CA LYS A 30 -0.886 3.821 0.892 1.00 0.00 ATOM 101 CB LYS A 30 -1.027 3.464 2.373 1.00 0.00 ATOM 102 CG LYS A 30 -1.686 2.118 2.627 1.00 0.00 ATOM 103 CD LYS A 30 -0.811 0.974 2.142 1.00 0.00 ATOM 104 CE LYS A 30 -1.447 -0.373 2.440 1.00 0.00 ATOM 105 NZ LYS A 30 -0.609 -1.504 1.952 1.00 0.00 ATOM 106 O LYS A 30 -2.957 4.934 0.540 1.00 0.00 ATOM 107 C LYS A 30 -2.258 3.960 0.276 1.00 0.00 ATOM 108 N GLY A 31 -2.639 3.002 -0.564 1.00 0.00 ATOM 109 CA GLY A 31 -3.927 3.053 -1.238 1.00 0.00 ATOM 110 O GLY A 31 -6.188 3.471 -0.556 1.00 0.00 ATOM 111 C GLY A 31 -5.100 2.962 -0.280 1.00 0.00 ATOM 112 N ASP A 32 -4.894 2.304 0.845 1.00 0.00 ATOM 113 CA ASP A 32 -5.973 2.155 1.816 1.00 0.00 ATOM 114 CB ASP A 32 -5.825 0.840 2.584 1.00 0.00 ATOM 115 CG ASP A 32 -6.196 -0.368 1.747 1.00 0.00 ATOM 116 OD1 ASP A 32 -6.800 -0.182 0.669 1.00 0.00 ATOM 117 OD2 ASP A 32 -5.882 -1.502 2.168 1.00 0.00 ATOM 118 O ASP A 32 -7.140 3.819 3.103 1.00 0.00 ATOM 119 C ASP A 32 -6.070 3.252 2.894 1.00 0.00 ATOM 120 N ARG A 33 -4.961 3.550 3.568 1.00 0.00 ATOM 121 CA ARG A 33 -5.024 4.530 4.645 1.00 0.00 ATOM 122 CB ARG A 33 -4.343 3.988 5.903 1.00 0.00 ATOM 123 CG ARG A 33 -5.088 2.841 6.567 1.00 0.00 ATOM 124 CD ARG A 33 -4.350 2.343 7.799 1.00 0.00 ATOM 125 NE ARG A 33 -4.932 1.110 8.324 1.00 0.00 ATOM 126 CZ ARG A 33 -6.014 1.064 9.095 1.00 0.00 ATOM 127 NH1 ARG A 33 -6.472 -0.104 9.526 1.00 0.00 ATOM 128 NH2 ARG A 33 -6.636 2.185 9.433 1.00 0.00 ATOM 129 O ARG A 33 -4.212 6.758 5.220 1.00 0.00 ATOM 130 C ARG A 33 -4.338 5.892 4.341 1.00 0.00 ATOM 131 N LEU A 34 -3.880 6.051 3.089 1.00 0.00 ATOM 132 CA LEU A 34 -3.271 7.303 2.610 1.00 0.00 ATOM 133 CB LEU A 34 -4.273 8.456 2.702 1.00 0.00 ATOM 134 CG LEU A 34 -5.599 8.262 1.965 1.00 0.00 ATOM 135 CD1 LEU A 34 -6.515 9.456 2.183 1.00 0.00 ATOM 136 CD2 LEU A 34 -5.366 8.109 0.470 1.00 0.00 ATOM 137 O LEU A 34 -1.637 8.948 3.251 1.00 0.00 ATOM 138 C LEU A 34 -2.015 7.793 3.369 1.00 0.00 ATOM 139 N ALA A 35 -1.290 6.880 3.770 1.00 0.00 ATOM 140 CA ALA A 35 -0.090 7.220 4.510 1.00 0.00 ATOM 141 CB ALA A 35 0.058 6.316 5.725 1.00 0.00 ATOM 142 O ALA A 35 1.350 6.020 3.020 1.00 0.00 ATOM 143 C ALA A 35 1.150 7.060 3.650 1.00 0.00 ATOM 144 N PHE A 36 1.980 8.100 3.620 1.00 0.00 ATOM 145 CA PHE A 36 3.210 8.070 2.830 1.00 0.00 ATOM 146 CB PHE A 36 3.776 9.482 2.667 1.00 0.00 ATOM 147 CG PHE A 36 2.975 10.353 1.742 1.00 0.00 ATOM 148 CD1 PHE A 36 2.031 11.232 2.241 1.00 0.00 ATOM 149 CD2 PHE A 36 3.167 10.293 0.372 1.00 0.00 ATOM 150 CE1 PHE A 36 1.294 12.034 1.390 1.00 0.00 ATOM 151 CE2 PHE A 36 2.430 11.095 -0.479 1.00 0.00 ATOM 152 CZ PHE A 36 1.496 11.962 0.025 1.00 0.00 ATOM 153 O PHE A 36 4.550 7.370 4.690 1.00 0.00 ATOM 154 C PHE A 36 4.270 7.210 3.500 1.00 0.00 ATOM 155 N PRO A 37 4.860 6.300 2.730 1.00 0.00 ATOM 156 CA PRO A 37 5.900 5.420 3.250 1.00 0.00 ATOM 157 CB PRO A 37 5.247 4.036 3.253 1.00 0.00 ATOM 158 CG PRO A 37 4.239 4.097 2.155 1.00 0.00 ATOM 159 CD PRO A 37 3.708 5.503 2.153 1.00 0.00 ATOM 160 O PRO A 37 7.080 5.890 1.210 1.00 0.00 ATOM 161 C PRO A 37 7.140 5.450 2.360 1.00 0.00 ATOM 162 N ILE 38 8.260 4.980 2.900 1.00 0.00 ATOM 163 CA ILE 38 9.510 4.960 2.160 1.00 0.00 ATOM 164 C VAL 59 -1.503 -3.442 8.199 1.00 0.00 ATOM 165 N LYS A 60 -1.670 -2.170 8.440 1.00 0.00 ATOM 166 CA LYS A 60 -2.860 -1.730 9.180 1.00 0.00 ATOM 167 CB LYS A 60 -2.742 -0.251 9.554 1.00 0.00 ATOM 168 CG LYS A 60 -1.697 0.038 10.620 1.00 0.00 ATOM 169 CD LYS A 60 -1.628 1.523 10.937 1.00 0.00 ATOM 170 CE LYS A 60 -0.580 1.812 12.000 1.00 0.00 ATOM 171 NZ LYS A 60 -0.479 3.267 12.298 1.00 0.00 ATOM 172 O LYS A 60 -5.190 -2.180 8.870 1.00 0.00 ATOM 173 C LYS A 60 -4.120 -1.910 8.340 1.00 0.00 ATOM 174 N LEU A 61 -3.970 -1.750 7.030 1.00 0.00 ATOM 175 CA LEU A 61 -5.100 -1.890 6.110 1.00 0.00 ATOM 176 CB LEU A 61 -4.712 -1.415 4.708 1.00 0.00 ATOM 177 CG LEU A 61 -4.472 0.087 4.544 1.00 0.00 ATOM 178 CD1 LEU A 61 -3.923 0.395 3.159 1.00 0.00 ATOM 179 CD2 LEU A 61 -5.769 0.861 4.724 1.00 0.00 ATOM 180 O LEU A 61 -6.740 -3.640 6.040 1.00 0.00 ATOM 181 C LEU A 61 -5.540 -3.350 6.020 1.00 0.00 ATOM 182 N GLU A 62 -4.570 -4.250 5.910 1.00 0.00 ATOM 183 CA GLU A 62 -4.860 -5.670 5.810 1.00 0.00 ATOM 184 CB GLU A 62 -3.680 -6.496 6.326 1.00 0.00 ATOM 185 CG GLU A 62 -3.859 -7.997 6.175 1.00 0.00 ATOM 186 CD GLU A 62 -2.645 -8.779 6.636 1.00 0.00 ATOM 187 OE1 GLU A 62 -1.660 -8.145 7.069 1.00 0.00 ATOM 188 OE2 GLU A 62 -2.678 -10.025 6.564 1.00 0.00 ATOM 189 O GLU A 62 -6.960 -6.790 6.180 1.00 0.00 ATOM 190 C GLU A 62 -6.090 -6.040 6.630 1.00 0.00 ATOM 191 N HIS A 63 -6.170 -5.500 7.850 1.00 0.00 ATOM 192 CA HIS A 63 -7.300 -5.770 8.730 1.00 0.00 ATOM 193 CB HIS A 63 -6.843 -5.817 10.189 1.00 0.00 ATOM 194 CG HIS A 63 -5.928 -6.961 10.499 1.00 0.00 ATOM 195 CD2 HIS A 63 -4.519 -7.102 10.834 1.00 0.00 ATOM 196 ND1 HIS A 63 -6.355 -8.272 10.517 1.00 0.00 ATOM 197 CE1 HIS A 63 -5.314 -9.066 10.825 1.00 0.00 ATOM 198 NE2 HIS A 63 -4.210 -8.371 11.016 1.00 0.00 ATOM 199 O HIS A 63 -9.550 -4.950 8.780 1.00 0.00 ATOM 200 C HIS A 63 -8.360 -4.690 8.600 1.00 0.00 ATOM 201 N HIS 64 -7.930 -3.470 8.300 1.00 0.00 ATOM 202 CA HIS 64 -8.840 -2.350 8.140 1.00 0.00 ENDMDL