USER MOD reduce.3.24.130724 H: found=0, std=0, add=263, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 263 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 171:sc= 1.31 (180deg=1.18) USER MOD Single : A 1 LYS NZ :NH3+ 176:sc= 1.02 (180deg=0.7) USER MOD Single : A 10 SER OG : rot -130:sc= -0.18 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 172:sc=-0.000571 (180deg=-0.096) USER MOD Single : A 21 TYR OH : rot 167:sc= 1.24 USER MOD Single : A 24 SER OG : rot 39:sc= 0.664 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot -71:sc= 2.12 USER MOD Single : A 36 LYS NZ :NH3+ 158:sc= -0.102 (180deg=-0.529) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.866 0.110 -0.965 1.00 0.00 N ATOM 2 CA LYS A 1 -13.354 -1.191 -1.462 1.00 0.00 C ATOM 3 C LYS A 1 -11.946 -1.405 -0.939 1.00 0.00 C ATOM 4 O LYS A 1 -11.490 -0.654 -0.081 1.00 0.00 O ATOM 5 CB LYS A 1 -13.375 -1.175 -3.003 1.00 0.00 C ATOM 6 CG LYS A 1 -12.212 -0.421 -3.640 1.00 0.00 C ATOM 7 CD LYS A 1 -12.380 -0.272 -5.145 1.00 0.00 C ATOM 8 CE LYS A 1 -13.076 1.031 -5.510 1.00 0.00 C ATOM 9 NZ LYS A 1 -12.223 2.220 -5.225 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.764 0.334 -1.439 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.021 0.053 0.062 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.172 0.857 -1.169 1.00 0.00 H new ATOM 0 HA LYS A 1 -13.980 -2.011 -1.110 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.368 -2.203 -3.365 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.310 -0.726 -3.337 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -12.129 0.566 -3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.281 -0.948 -3.430 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -11.402 -0.309 -5.625 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -12.956 -1.113 -5.531 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.338 1.018 -6.568 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.009 1.112 -4.952 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -12.707 3.081 -5.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.050 2.286 -4.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.316 2.124 -5.724 1.00 0.00 H new ATOM 25 N CYS A 2 -11.251 -2.399 -1.454 1.00 0.00 N ATOM 26 CA CYS A 2 -9.892 -2.631 -1.019 1.00 0.00 C ATOM 27 C CYS A 2 -8.929 -2.489 -2.178 1.00 0.00 C ATOM 28 O CYS A 2 -9.280 -2.720 -3.337 1.00 0.00 O ATOM 29 CB CYS A 2 -9.714 -3.983 -0.324 1.00 0.00 C ATOM 30 SG CYS A 2 -9.923 -5.447 -1.385 1.00 0.00 S ATOM 0 H CYS A 2 -11.598 -3.047 -2.161 1.00 0.00 H new ATOM 0 HA CYS A 2 -9.664 -1.867 -0.275 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -8.718 -4.016 0.118 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -10.429 -4.046 0.497 1.00 0.00 H new ATOM 35 N LEU A 3 -7.726 -2.078 -1.847 1.00 0.00 N ATOM 36 CA LEU A 3 -6.675 -1.866 -2.824 1.00 0.00 C ATOM 37 C LEU A 3 -5.948 -3.171 -3.121 1.00 0.00 C ATOM 38 O LEU A 3 -5.499 -3.860 -2.207 1.00 0.00 O ATOM 39 CB LEU A 3 -5.701 -0.826 -2.288 1.00 0.00 C ATOM 40 CG LEU A 3 -6.322 0.532 -1.961 1.00 0.00 C ATOM 41 CD1 LEU A 3 -5.295 1.452 -1.324 1.00 0.00 C ATOM 42 CD2 LEU A 3 -6.905 1.170 -3.213 1.00 0.00 C ATOM 0 H LEU A 3 -7.445 -1.879 -0.887 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.115 -1.508 -3.755 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.231 -1.220 -1.387 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.909 -0.679 -3.022 1.00 0.00 H new ATOM 0 HG LEU A 3 -7.130 0.374 -1.247 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -5.757 2.413 -1.099 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -4.926 1.002 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -4.464 1.602 -2.013 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -7.342 2.136 -2.959 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -6.115 1.312 -3.951 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.676 0.520 -3.627 1.00 0.00 H new ATOM 54 N ALA A 4 -5.837 -3.512 -4.396 1.00 0.00 N ATOM 55 CA ALA A 4 -5.174 -4.745 -4.799 1.00 0.00 C ATOM 56 C ALA A 4 -3.655 -4.604 -4.765 1.00 0.00 C ATOM 57 O ALA A 4 -3.115 -3.681 -4.151 1.00 0.00 O ATOM 58 CB ALA A 4 -5.640 -5.155 -6.189 1.00 0.00 C ATOM 0 H ALA A 4 -6.197 -2.953 -5.170 1.00 0.00 H new ATOM 0 HA ALA A 4 -5.446 -5.523 -4.085 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -5.140 -6.078 -6.483 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.718 -5.314 -6.179 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -5.396 -4.367 -6.902 1.00 0.00 H new ATOM 64 N GLU A 5 -2.973 -5.526 -5.423 1.00 0.00 N ATOM 65 CA GLU A 5 -1.523 -5.514 -5.473 1.00 0.00 C ATOM 66 C GLU A 5 -1.008 -4.371 -6.336 1.00 0.00 C ATOM 67 O GLU A 5 -1.481 -4.146 -7.448 1.00 0.00 O ATOM 68 CB GLU A 5 -0.993 -6.859 -5.967 1.00 0.00 C ATOM 69 CG GLU A 5 -1.756 -7.430 -7.150 1.00 0.00 C ATOM 70 CD GLU A 5 -1.488 -8.907 -7.337 1.00 0.00 C ATOM 71 OE1 GLU A 5 -1.755 -9.678 -6.388 1.00 0.00 O ATOM 72 OE2 GLU A 5 -1.013 -9.292 -8.421 1.00 0.00 O ATOM 0 H GLU A 5 -3.405 -6.297 -5.933 1.00 0.00 H new ATOM 0 HA GLU A 5 -1.152 -5.351 -4.461 1.00 0.00 H new ATOM 0 HB2 GLU A 5 0.055 -6.744 -6.245 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -1.028 -7.575 -5.146 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -2.824 -7.271 -7.003 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -1.475 -6.893 -8.056 1.00 0.00 H new ATOM 79 N ALA A 6 -0.058 -3.643 -5.768 1.00 0.00 N ATOM 80 CA ALA A 6 0.560 -2.482 -6.398 1.00 0.00 C ATOM 81 C ALA A 6 -0.457 -1.372 -6.602 1.00 0.00 C ATOM 82 O ALA A 6 -0.454 -0.687 -7.623 1.00 0.00 O ATOM 83 CB ALA A 6 1.237 -2.863 -7.711 1.00 0.00 C ATOM 0 H ALA A 6 0.313 -3.845 -4.839 1.00 0.00 H new ATOM 0 HA ALA A 6 1.333 -2.107 -5.728 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.689 -1.977 -8.158 1.00 0.00 H new ATOM 0 HB2 ALA A 6 2.010 -3.607 -7.519 1.00 0.00 H new ATOM 0 HB3 ALA A 6 0.497 -3.277 -8.395 1.00 0.00 H new ATOM 89 N ALA A 7 -1.322 -1.189 -5.613 1.00 0.00 N ATOM 90 CA ALA A 7 -2.340 -0.145 -5.692 1.00 0.00 C ATOM 91 C ALA A 7 -1.988 1.012 -4.770 1.00 0.00 C ATOM 92 O ALA A 7 -1.708 0.800 -3.594 1.00 0.00 O ATOM 93 CB ALA A 7 -3.711 -0.705 -5.347 1.00 0.00 C ATOM 0 H ALA A 7 -1.342 -1.741 -4.756 1.00 0.00 H new ATOM 0 HA ALA A 7 -2.371 0.227 -6.716 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -4.455 0.089 -5.412 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -3.966 -1.500 -6.048 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -3.696 -1.106 -4.334 1.00 0.00 H new ATOM 99 N ASP A 8 -1.993 2.227 -5.304 1.00 0.00 N ATOM 100 CA ASP A 8 -1.661 3.420 -4.524 1.00 0.00 C ATOM 101 C ASP A 8 -2.597 3.583 -3.330 1.00 0.00 C ATOM 102 O ASP A 8 -3.802 3.351 -3.429 1.00 0.00 O ATOM 103 CB ASP A 8 -1.689 4.670 -5.414 1.00 0.00 C ATOM 104 CG ASP A 8 -3.040 4.916 -6.063 1.00 0.00 C ATOM 105 OD1 ASP A 8 -3.923 5.507 -5.408 1.00 0.00 O ATOM 106 OD2 ASP A 8 -3.216 4.502 -7.231 1.00 0.00 O ATOM 0 H ASP A 8 -2.224 2.416 -6.279 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.650 3.295 -4.135 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -1.418 5.540 -4.816 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.933 4.570 -6.192 1.00 0.00 H new ATOM 111 N CYS A 9 -2.031 3.961 -2.191 1.00 0.00 N ATOM 112 CA CYS A 9 -2.821 4.138 -0.981 1.00 0.00 C ATOM 113 C CYS A 9 -3.175 5.603 -0.782 1.00 0.00 C ATOM 114 O CYS A 9 -2.438 6.498 -1.197 1.00 0.00 O ATOM 115 CB CYS A 9 -2.078 3.631 0.252 1.00 0.00 C ATOM 116 SG CYS A 9 -1.183 2.065 -0.001 1.00 0.00 S ATOM 0 H CYS A 9 -1.035 4.150 -2.080 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.733 3.554 -1.104 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.368 4.393 0.573 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -2.793 3.500 1.064 1.00 0.00 H new ATOM 121 N SER A 10 -4.296 5.838 -0.128 1.00 0.00 N ATOM 122 CA SER A 10 -4.748 7.189 0.149 1.00 0.00 C ATOM 123 C SER A 10 -3.991 7.757 1.349 1.00 0.00 C ATOM 124 O SER A 10 -3.905 7.116 2.394 1.00 0.00 O ATOM 125 CB SER A 10 -6.250 7.179 0.408 1.00 0.00 C ATOM 126 OG SER A 10 -6.929 6.463 -0.610 1.00 0.00 O ATOM 0 H SER A 10 -4.914 5.107 0.223 1.00 0.00 H new ATOM 0 HA SER A 10 -4.547 7.826 -0.712 1.00 0.00 H new ATOM 0 HB2 SER A 10 -6.454 6.724 1.377 1.00 0.00 H new ATOM 0 HB3 SER A 10 -6.624 8.202 0.451 1.00 0.00 H new ATOM 0 HG SER A 10 -7.673 7.003 -0.949 1.00 0.00 H new ATOM 132 N PRO A 11 -3.406 8.955 1.196 1.00 0.00 N ATOM 133 CA PRO A 11 -2.620 9.605 2.256 1.00 0.00 C ATOM 134 C PRO A 11 -3.439 9.962 3.499 1.00 0.00 C ATOM 135 O PRO A 11 -3.083 9.578 4.610 1.00 0.00 O ATOM 136 CB PRO A 11 -2.089 10.876 1.581 1.00 0.00 C ATOM 137 CG PRO A 11 -3.007 11.114 0.432 1.00 0.00 C ATOM 138 CD PRO A 11 -3.435 9.757 -0.038 1.00 0.00 C ATOM 0 HA PRO A 11 -1.843 8.939 2.631 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -2.093 11.720 2.271 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -1.061 10.744 1.244 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -3.867 11.711 0.736 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -2.503 11.662 -0.364 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -4.430 9.779 -0.482 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -2.758 9.359 -0.794 1.00 0.00 H new ATOM 146 N TRP A 12 -4.521 10.709 3.313 1.00 0.00 N ATOM 147 CA TRP A 12 -5.356 11.116 4.436 1.00 0.00 C ATOM 148 C TRP A 12 -6.305 9.999 4.852 1.00 0.00 C ATOM 149 O TRP A 12 -6.365 9.627 6.023 1.00 0.00 O ATOM 150 CB TRP A 12 -6.159 12.374 4.092 1.00 0.00 C ATOM 151 CG TRP A 12 -5.304 13.558 3.754 1.00 0.00 C ATOM 152 CD1 TRP A 12 -4.686 14.398 4.636 1.00 0.00 C ATOM 153 CD2 TRP A 12 -4.992 14.050 2.445 1.00 0.00 C ATOM 154 NE1 TRP A 12 -3.995 15.371 3.954 1.00 0.00 N ATOM 155 CE2 TRP A 12 -4.171 15.180 2.609 1.00 0.00 C ATOM 156 CE3 TRP A 12 -5.324 13.641 1.150 1.00 0.00 C ATOM 157 CZ2 TRP A 12 -3.676 15.905 1.528 1.00 0.00 C ATOM 158 CZ3 TRP A 12 -4.834 14.362 0.078 1.00 0.00 C ATOM 159 CH2 TRP A 12 -4.017 15.483 0.272 1.00 0.00 C ATOM 0 H TRP A 12 -4.839 11.043 2.403 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.692 11.337 5.271 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.814 12.157 3.249 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -6.800 12.628 4.936 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -4.733 14.311 5.711 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -3.441 16.114 4.380 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.952 12.777 0.990 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -3.046 16.769 1.676 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.085 14.056 -0.927 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -3.649 16.025 -0.587 1.00 0.00 H new ATOM 170 N SER A 13 -7.048 9.478 3.884 1.00 0.00 N ATOM 171 CA SER A 13 -8.006 8.410 4.137 1.00 0.00 C ATOM 172 C SER A 13 -8.627 7.956 2.822 1.00 0.00 C ATOM 173 O SER A 13 -8.748 8.748 1.884 1.00 0.00 O ATOM 174 CB SER A 13 -9.101 8.888 5.100 1.00 0.00 C ATOM 175 OG SER A 13 -9.891 7.805 5.562 1.00 0.00 O ATOM 0 H SER A 13 -7.005 9.780 2.911 1.00 0.00 H new ATOM 0 HA SER A 13 -7.485 7.571 4.597 1.00 0.00 H new ATOM 0 HB2 SER A 13 -8.644 9.396 5.950 1.00 0.00 H new ATOM 0 HB3 SER A 13 -9.737 9.616 4.597 1.00 0.00 H new ATOM 0 HG SER A 13 -10.579 8.140 6.175 1.00 0.00 H new ATOM 181 N GLY A 14 -9.004 6.688 2.755 1.00 0.00 N ATOM 182 CA GLY A 14 -9.602 6.152 1.551 1.00 0.00 C ATOM 183 C GLY A 14 -9.790 4.654 1.634 1.00 0.00 C ATOM 184 O GLY A 14 -10.103 4.122 2.702 1.00 0.00 O ATOM 0 H GLY A 14 -8.906 6.018 3.518 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -10.567 6.630 1.381 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -8.972 6.392 0.695 1.00 0.00 H new ATOM 188 N ASP A 15 -9.583 3.974 0.517 1.00 0.00 N ATOM 189 CA ASP A 15 -9.719 2.523 0.463 1.00 0.00 C ATOM 190 C ASP A 15 -8.567 1.849 1.191 1.00 0.00 C ATOM 191 O ASP A 15 -7.431 2.322 1.163 1.00 0.00 O ATOM 192 CB ASP A 15 -9.772 2.026 -0.983 1.00 0.00 C ATOM 193 CG ASP A 15 -11.141 2.180 -1.630 1.00 0.00 C ATOM 194 OD1 ASP A 15 -12.165 2.110 -0.918 1.00 0.00 O ATOM 195 OD2 ASP A 15 -11.203 2.306 -2.872 1.00 0.00 O ATOM 0 H ASP A 15 -9.319 4.404 -0.369 1.00 0.00 H new ATOM 0 HA ASP A 15 -10.656 2.263 0.956 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -9.037 2.573 -1.573 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -9.484 0.975 -1.008 1.00 0.00 H new ATOM 200 N SER A 16 -8.870 0.741 1.834 1.00 0.00 N ATOM 201 CA SER A 16 -7.871 -0.022 2.568 1.00 0.00 C ATOM 202 C SER A 16 -7.334 -1.147 1.692 1.00 0.00 C ATOM 203 O SER A 16 -8.038 -1.638 0.823 1.00 0.00 O ATOM 204 CB SER A 16 -8.483 -0.589 3.845 1.00 0.00 C ATOM 205 OG SER A 16 -9.205 0.411 4.541 1.00 0.00 O ATOM 0 H SER A 16 -9.808 0.342 1.866 1.00 0.00 H new ATOM 0 HA SER A 16 -7.046 0.636 2.840 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.146 -1.419 3.599 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.696 -0.988 4.485 1.00 0.00 H new ATOM 0 HG SER A 16 -9.591 0.028 5.356 1.00 0.00 H new ATOM 211 N CYS A 17 -6.093 -1.541 1.910 1.00 0.00 N ATOM 212 CA CYS A 17 -5.477 -2.605 1.119 1.00 0.00 C ATOM 213 C CYS A 17 -6.193 -3.942 1.318 1.00 0.00 C ATOM 214 O CYS A 17 -6.608 -4.273 2.432 1.00 0.00 O ATOM 215 CB CYS A 17 -4.010 -2.778 1.514 1.00 0.00 C ATOM 216 SG CYS A 17 -3.012 -1.263 1.382 1.00 0.00 S ATOM 0 H CYS A 17 -5.487 -1.144 2.627 1.00 0.00 H new ATOM 0 HA CYS A 17 -5.556 -2.313 0.072 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.963 -3.141 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -3.565 -3.548 0.883 1.00 0.00 H new ATOM 221 N CYS A 18 -6.300 -4.720 0.246 1.00 0.00 N ATOM 222 CA CYS A 18 -6.915 -6.036 0.314 1.00 0.00 C ATOM 223 C CYS A 18 -6.015 -6.934 1.134 1.00 0.00 C ATOM 224 O CYS A 18 -4.794 -6.825 1.069 1.00 0.00 O ATOM 225 CB CYS A 18 -7.112 -6.650 -1.081 1.00 0.00 C ATOM 226 SG CYS A 18 -8.096 -5.650 -2.251 1.00 0.00 S ATOM 0 H CYS A 18 -5.967 -4.459 -0.682 1.00 0.00 H new ATOM 0 HA CYS A 18 -7.900 -5.938 0.771 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -6.131 -6.831 -1.521 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -7.594 -7.621 -0.966 1.00 0.00 H new ATOM 231 N LYS A 19 -6.608 -7.810 1.908 1.00 0.00 N ATOM 232 CA LYS A 19 -5.838 -8.710 2.734 1.00 0.00 C ATOM 233 C LYS A 19 -5.297 -9.868 1.899 1.00 0.00 C ATOM 234 O LYS A 19 -5.973 -10.351 0.992 1.00 0.00 O ATOM 235 CB LYS A 19 -6.698 -9.228 3.888 1.00 0.00 C ATOM 236 CG LYS A 19 -8.015 -9.858 3.452 1.00 0.00 C ATOM 237 CD LYS A 19 -8.763 -10.468 4.630 1.00 0.00 C ATOM 238 CE LYS A 19 -9.167 -9.418 5.656 1.00 0.00 C ATOM 239 NZ LYS A 19 -10.150 -8.444 5.106 1.00 0.00 N ATOM 0 H LYS A 19 -7.619 -7.920 1.984 1.00 0.00 H new ATOM 0 HA LYS A 19 -4.990 -8.168 3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -6.125 -9.964 4.451 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -6.910 -8.402 4.567 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.640 -9.103 2.975 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.821 -10.628 2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.653 -10.981 4.267 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.135 -11.219 5.108 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.596 -9.911 6.529 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.280 -8.884 5.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -10.499 -7.833 5.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -9.690 -7.860 4.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.949 -8.958 4.683 1.00 0.00 H new ATOM 253 N PRO A 20 -4.058 -10.309 2.175 1.00 0.00 N ATOM 254 CA PRO A 20 -3.217 -9.773 3.233 1.00 0.00 C ATOM 255 C PRO A 20 -2.110 -8.833 2.733 1.00 0.00 C ATOM 256 O PRO A 20 -1.004 -8.834 3.281 1.00 0.00 O ATOM 257 CB PRO A 20 -2.602 -11.059 3.780 1.00 0.00 C ATOM 258 CG PRO A 20 -2.474 -11.966 2.584 1.00 0.00 C ATOM 259 CD PRO A 20 -3.370 -11.409 1.496 1.00 0.00 C ATOM 0 HA PRO A 20 -3.774 -9.161 3.943 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -1.631 -10.869 4.238 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -3.235 -11.504 4.548 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.439 -12.010 2.244 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -2.769 -12.984 2.841 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.795 -11.059 0.638 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -4.071 -12.158 1.126 1.00 0.00 H new ATOM 267 N TYR A 21 -2.399 -8.035 1.708 1.00 0.00 N ATOM 268 CA TYR A 21 -1.411 -7.103 1.165 1.00 0.00 C ATOM 269 C TYR A 21 -1.133 -5.975 2.151 1.00 0.00 C ATOM 270 O TYR A 21 -1.996 -5.594 2.943 1.00 0.00 O ATOM 271 CB TYR A 21 -1.851 -6.522 -0.188 1.00 0.00 C ATOM 272 CG TYR A 21 -2.154 -7.571 -1.241 1.00 0.00 C ATOM 273 CD1 TYR A 21 -3.329 -8.312 -1.208 1.00 0.00 C ATOM 274 CD2 TYR A 21 -1.260 -7.812 -2.274 1.00 0.00 C ATOM 275 CE1 TYR A 21 -3.601 -9.264 -2.171 1.00 0.00 C ATOM 276 CE2 TYR A 21 -1.524 -8.762 -3.241 1.00 0.00 C ATOM 277 CZ TYR A 21 -2.694 -9.485 -3.186 1.00 0.00 C ATOM 278 OH TYR A 21 -2.960 -10.435 -4.144 1.00 0.00 O ATOM 0 H TYR A 21 -3.304 -8.014 1.238 1.00 0.00 H new ATOM 0 HA TYR A 21 -0.494 -7.669 1.003 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -2.738 -5.907 -0.036 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -1.067 -5.863 -0.561 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -4.042 -8.140 -0.415 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -0.341 -7.247 -2.323 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -4.519 -9.832 -2.129 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -0.815 -8.937 -4.037 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.338 -10.327 -4.893 1.00 0.00 H new ATOM 288 N LEU A 22 0.083 -5.457 2.104 1.00 0.00 N ATOM 289 CA LEU A 22 0.499 -4.384 2.991 1.00 0.00 C ATOM 290 C LEU A 22 0.904 -3.150 2.192 1.00 0.00 C ATOM 291 O LEU A 22 1.629 -3.254 1.201 1.00 0.00 O ATOM 292 CB LEU A 22 1.667 -4.860 3.857 1.00 0.00 C ATOM 293 CG LEU A 22 2.255 -3.810 4.803 1.00 0.00 C ATOM 294 CD1 LEU A 22 1.240 -3.416 5.864 1.00 0.00 C ATOM 295 CD2 LEU A 22 3.530 -4.330 5.449 1.00 0.00 C ATOM 0 H LEU A 22 0.806 -5.766 1.454 1.00 0.00 H new ATOM 0 HA LEU A 22 -0.339 -4.113 3.633 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.334 -5.712 4.450 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.461 -5.218 3.201 1.00 0.00 H new ATOM 0 HG LEU A 22 2.502 -2.922 4.220 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.677 -2.669 6.526 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.354 -3.001 5.384 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.960 -4.295 6.444 1.00 0.00 H new ATOM 0 HD21 LEU A 22 3.935 -3.571 6.118 1.00 0.00 H new ATOM 0 HD22 LEU A 22 3.308 -5.233 6.017 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.263 -4.559 4.675 1.00 0.00 H new ATOM 307 N CYS A 23 0.438 -1.987 2.624 1.00 0.00 N ATOM 308 CA CYS A 23 0.762 -0.740 1.946 1.00 0.00 C ATOM 309 C CYS A 23 2.178 -0.298 2.267 1.00 0.00 C ATOM 310 O CYS A 23 2.481 0.077 3.402 1.00 0.00 O ATOM 311 CB CYS A 23 -0.224 0.367 2.335 1.00 0.00 C ATOM 312 SG CYS A 23 0.127 1.977 1.549 1.00 0.00 S ATOM 0 H CYS A 23 -0.165 -1.881 3.440 1.00 0.00 H new ATOM 0 HA CYS A 23 0.685 -0.921 0.874 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -1.232 0.054 2.065 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.208 0.491 3.418 1.00 0.00 H new ATOM 317 N SER A 24 3.038 -0.315 1.263 1.00 0.00 N ATOM 318 CA SER A 24 4.401 0.121 1.449 1.00 0.00 C ATOM 319 C SER A 24 4.447 1.625 1.286 1.00 0.00 C ATOM 320 O SER A 24 4.382 2.139 0.173 1.00 0.00 O ATOM 321 CB SER A 24 5.337 -0.560 0.451 1.00 0.00 C ATOM 322 OG SER A 24 4.927 -0.323 -0.885 1.00 0.00 O ATOM 0 H SER A 24 2.813 -0.625 0.318 1.00 0.00 H new ATOM 0 HA SER A 24 4.740 -0.155 2.448 1.00 0.00 H new ATOM 0 HB2 SER A 24 6.353 -0.191 0.592 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.358 -1.633 0.642 1.00 0.00 H new ATOM 0 HG SER A 24 4.602 0.598 -0.969 1.00 0.00 H new ATOM 328 N CYS A 25 4.526 2.318 2.400 1.00 0.00 N ATOM 329 CA CYS A 25 4.555 3.772 2.401 1.00 0.00 C ATOM 330 C CYS A 25 5.943 4.241 2.817 1.00 0.00 C ATOM 331 O CYS A 25 6.103 5.000 3.770 1.00 0.00 O ATOM 332 CB CYS A 25 3.479 4.313 3.351 1.00 0.00 C ATOM 333 SG CYS A 25 2.895 6.008 2.988 1.00 0.00 S ATOM 0 H CYS A 25 4.572 1.897 3.328 1.00 0.00 H new ATOM 0 HA CYS A 25 4.342 4.152 1.402 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.623 3.638 3.326 1.00 0.00 H new ATOM 0 HB3 CYS A 25 3.872 4.292 4.368 1.00 0.00 H new ATOM 338 N ILE A 26 6.949 3.757 2.100 1.00 0.00 N ATOM 339 CA ILE A 26 8.328 4.106 2.392 1.00 0.00 C ATOM 340 C ILE A 26 8.914 4.999 1.302 1.00 0.00 C ATOM 341 O ILE A 26 8.194 5.496 0.439 1.00 0.00 O ATOM 342 CB ILE A 26 9.210 2.849 2.574 1.00 0.00 C ATOM 343 CG1 ILE A 26 9.069 1.900 1.383 1.00 0.00 C ATOM 344 CG2 ILE A 26 8.843 2.128 3.865 1.00 0.00 C ATOM 345 CD1 ILE A 26 10.199 0.899 1.277 1.00 0.00 C ATOM 0 H ILE A 26 6.833 3.121 1.311 1.00 0.00 H new ATOM 0 HA ILE A 26 8.322 4.658 3.332 1.00 0.00 H new ATOM 0 HB ILE A 26 10.249 3.172 2.630 1.00 0.00 H new ATOM 0 HG12 ILE A 26 8.124 1.363 1.465 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.024 2.485 0.465 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.472 1.245 3.980 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.998 2.797 4.712 1.00 0.00 H new ATOM 0 HG23 ILE A 26 7.796 1.826 3.828 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.036 0.257 0.411 1.00 0.00 H new ATOM 0 HD12 ILE A 26 11.145 1.429 1.164 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.231 0.289 2.180 1.00 0.00 H new ATOM 357 N PHE A 27 10.219 5.216 1.370 1.00 0.00 N ATOM 358 CA PHE A 27 10.911 6.074 0.409 1.00 0.00 C ATOM 359 C PHE A 27 11.162 5.367 -0.920 1.00 0.00 C ATOM 360 O PHE A 27 10.772 5.857 -1.976 1.00 0.00 O ATOM 361 CB PHE A 27 12.251 6.539 0.984 1.00 0.00 C ATOM 362 CG PHE A 27 12.133 7.467 2.166 1.00 0.00 C ATOM 363 CD1 PHE A 27 11.517 7.055 3.339 1.00 0.00 C ATOM 364 CD2 PHE A 27 12.642 8.755 2.100 1.00 0.00 C ATOM 365 CE1 PHE A 27 11.412 7.908 4.420 1.00 0.00 C ATOM 366 CE2 PHE A 27 12.538 9.612 3.179 1.00 0.00 C ATOM 367 CZ PHE A 27 11.922 9.188 4.340 1.00 0.00 C ATOM 0 H PHE A 27 10.826 4.810 2.082 1.00 0.00 H new ATOM 0 HA PHE A 27 10.261 6.929 0.223 1.00 0.00 H new ATOM 0 HB2 PHE A 27 12.828 5.664 1.281 1.00 0.00 H new ATOM 0 HB3 PHE A 27 12.815 7.041 0.198 1.00 0.00 H new ATOM 0 HD1 PHE A 27 11.115 6.055 3.407 1.00 0.00 H new ATOM 0 HD2 PHE A 27 13.125 9.092 1.195 1.00 0.00 H new ATOM 0 HE1 PHE A 27 10.931 7.574 5.327 1.00 0.00 H new ATOM 0 HE2 PHE A 27 12.938 10.613 3.114 1.00 0.00 H new ATOM 0 HZ PHE A 27 11.839 9.857 5.184 1.00 0.00 H new ATOM 377 N PHE A 28 11.843 4.227 -0.858 1.00 0.00 N ATOM 378 CA PHE A 28 12.181 3.462 -2.057 1.00 0.00 C ATOM 379 C PHE A 28 10.931 2.927 -2.742 1.00 0.00 C ATOM 380 O PHE A 28 10.871 2.823 -3.966 1.00 0.00 O ATOM 381 CB PHE A 28 13.128 2.306 -1.714 1.00 0.00 C ATOM 382 CG PHE A 28 14.522 2.746 -1.352 1.00 0.00 C ATOM 383 CD1 PHE A 28 14.748 3.595 -0.278 1.00 0.00 C ATOM 384 CD2 PHE A 28 15.609 2.311 -2.094 1.00 0.00 C ATOM 385 CE1 PHE A 28 16.028 4.000 0.048 1.00 0.00 C ATOM 386 CE2 PHE A 28 16.892 2.713 -1.772 1.00 0.00 C ATOM 387 CZ PHE A 28 17.101 3.558 -0.700 1.00 0.00 C ATOM 0 H PHE A 28 12.173 3.810 0.012 1.00 0.00 H new ATOM 0 HA PHE A 28 12.686 4.138 -2.747 1.00 0.00 H new ATOM 0 HB2 PHE A 28 12.709 1.740 -0.882 1.00 0.00 H new ATOM 0 HB3 PHE A 28 13.181 1.628 -2.566 1.00 0.00 H new ATOM 0 HD1 PHE A 28 13.912 3.944 0.311 1.00 0.00 H new ATOM 0 HD2 PHE A 28 15.452 1.650 -2.934 1.00 0.00 H new ATOM 0 HE1 PHE A 28 16.189 4.661 0.887 1.00 0.00 H new ATOM 0 HE2 PHE A 28 17.730 2.366 -2.358 1.00 0.00 H new ATOM 0 HZ PHE A 28 18.103 3.873 -0.447 1.00 0.00 H new ATOM 397 N TYR A 29 9.933 2.597 -1.945 1.00 0.00 N ATOM 398 CA TYR A 29 8.679 2.084 -2.475 1.00 0.00 C ATOM 399 C TYR A 29 7.553 3.066 -2.191 1.00 0.00 C ATOM 400 O TYR A 29 7.176 3.261 -1.037 1.00 0.00 O ATOM 401 CB TYR A 29 8.327 0.720 -1.865 1.00 0.00 C ATOM 402 CG TYR A 29 9.184 -0.440 -2.333 1.00 0.00 C ATOM 403 CD1 TYR A 29 10.570 -0.414 -2.221 1.00 0.00 C ATOM 404 CD2 TYR A 29 8.595 -1.575 -2.871 1.00 0.00 C ATOM 405 CE1 TYR A 29 11.341 -1.484 -2.638 1.00 0.00 C ATOM 406 CE2 TYR A 29 9.357 -2.650 -3.287 1.00 0.00 C ATOM 407 CZ TYR A 29 10.728 -2.600 -3.169 1.00 0.00 C ATOM 408 OH TYR A 29 11.486 -3.670 -3.581 1.00 0.00 O ATOM 0 H TYR A 29 9.964 2.674 -0.928 1.00 0.00 H new ATOM 0 HA TYR A 29 8.801 1.959 -3.551 1.00 0.00 H new ATOM 0 HB2 TYR A 29 8.406 0.794 -0.780 1.00 0.00 H new ATOM 0 HB3 TYR A 29 7.285 0.496 -2.094 1.00 0.00 H new ATOM 0 HD1 TYR A 29 11.052 0.456 -1.801 1.00 0.00 H new ATOM 0 HD2 TYR A 29 7.520 -1.619 -2.967 1.00 0.00 H new ATOM 0 HE1 TYR A 29 12.417 -1.446 -2.548 1.00 0.00 H new ATOM 0 HE2 TYR A 29 8.880 -3.525 -3.703 1.00 0.00 H new ATOM 0 HH TYR A 29 10.898 -4.373 -3.929 1.00 0.00 H new ATOM 418 N PRO A 30 6.997 3.688 -3.246 1.00 0.00 N ATOM 419 CA PRO A 30 5.899 4.651 -3.115 1.00 0.00 C ATOM 420 C PRO A 30 4.706 4.039 -2.390 1.00 0.00 C ATOM 421 O PRO A 30 4.408 2.859 -2.584 1.00 0.00 O ATOM 422 CB PRO A 30 5.534 4.985 -4.564 1.00 0.00 C ATOM 423 CG PRO A 30 6.760 4.663 -5.347 1.00 0.00 C ATOM 424 CD PRO A 30 7.396 3.496 -4.648 1.00 0.00 C ATOM 0 HA PRO A 30 6.183 5.527 -2.531 1.00 0.00 H new ATOM 0 HB2 PRO A 30 4.682 4.396 -4.903 1.00 0.00 H new ATOM 0 HB3 PRO A 30 5.260 6.034 -4.671 1.00 0.00 H new ATOM 0 HG2 PRO A 30 6.511 4.413 -6.378 1.00 0.00 H new ATOM 0 HG3 PRO A 30 7.438 5.516 -5.381 1.00 0.00 H new ATOM 0 HD2 PRO A 30 7.037 2.545 -5.043 1.00 0.00 H new ATOM 0 HD3 PRO A 30 8.480 3.500 -4.763 1.00 0.00 H new ATOM 432 N CYS A 31 4.059 4.837 -1.541 1.00 0.00 N ATOM 433 CA CYS A 31 2.917 4.386 -0.746 1.00 0.00 C ATOM 434 C CYS A 31 1.849 3.701 -1.593 1.00 0.00 C ATOM 435 O CYS A 31 0.988 4.345 -2.198 1.00 0.00 O ATOM 436 CB CYS A 31 2.322 5.560 0.023 1.00 0.00 C ATOM 437 SG CYS A 31 3.536 6.394 1.099 1.00 0.00 S ATOM 0 H CYS A 31 4.311 5.813 -1.385 1.00 0.00 H new ATOM 0 HA CYS A 31 3.284 3.640 -0.041 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.915 6.282 -0.685 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.489 5.205 0.630 1.00 0.00 H new ATOM 442 N SER A 32 1.921 2.379 -1.616 1.00 0.00 N ATOM 443 CA SER A 32 0.987 1.568 -2.370 1.00 0.00 C ATOM 444 C SER A 32 0.960 0.153 -1.805 1.00 0.00 C ATOM 445 O SER A 32 1.984 -0.352 -1.344 1.00 0.00 O ATOM 446 CB SER A 32 1.373 1.554 -3.854 1.00 0.00 C ATOM 447 OG SER A 32 2.767 1.349 -4.020 1.00 0.00 O ATOM 0 H SER A 32 2.628 1.843 -1.113 1.00 0.00 H new ATOM 0 HA SER A 32 -0.011 1.997 -2.283 1.00 0.00 H new ATOM 0 HB2 SER A 32 0.823 0.766 -4.368 1.00 0.00 H new ATOM 0 HB3 SER A 32 1.084 2.498 -4.316 1.00 0.00 H new ATOM 0 HG SER A 32 3.252 2.152 -3.737 1.00 0.00 H new ATOM 453 N CYS A 33 -0.206 -0.473 -1.826 1.00 0.00 N ATOM 454 CA CYS A 33 -0.353 -1.819 -1.311 1.00 0.00 C ATOM 455 C CYS A 33 0.411 -2.783 -2.180 1.00 0.00 C ATOM 456 O CYS A 33 0.210 -2.826 -3.393 1.00 0.00 O ATOM 457 CB CYS A 33 -1.822 -2.233 -1.244 1.00 0.00 C ATOM 458 SG CYS A 33 -2.924 -0.928 -0.615 1.00 0.00 S ATOM 0 H CYS A 33 -1.065 -0.066 -2.196 1.00 0.00 H new ATOM 0 HA CYS A 33 0.049 -1.840 -0.298 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.153 -2.526 -2.240 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.914 -3.112 -0.606 1.00 0.00 H new ATOM 463 N ARG A 34 1.280 -3.542 -1.541 1.00 0.00 N ATOM 464 CA ARG A 34 2.101 -4.537 -2.198 1.00 0.00 C ATOM 465 C ARG A 34 1.822 -5.866 -1.519 1.00 0.00 C ATOM 466 O ARG A 34 1.216 -5.878 -0.447 1.00 0.00 O ATOM 467 CB ARG A 34 3.589 -4.169 -2.074 1.00 0.00 C ATOM 468 CG ARG A 34 3.920 -2.767 -2.544 1.00 0.00 C ATOM 469 CD ARG A 34 3.523 -2.542 -3.994 1.00 0.00 C ATOM 470 NE ARG A 34 3.865 -1.194 -4.445 1.00 0.00 N ATOM 471 CZ ARG A 34 5.095 -0.799 -4.771 1.00 0.00 C ATOM 472 NH1 ARG A 34 6.101 -1.670 -4.789 1.00 0.00 N ATOM 473 NH2 ARG A 34 5.313 0.471 -5.086 1.00 0.00 N ATOM 0 H ARG A 34 1.437 -3.483 -0.535 1.00 0.00 H new ATOM 0 HA ARG A 34 1.866 -4.593 -3.261 1.00 0.00 H new ATOM 0 HB2 ARG A 34 3.892 -4.273 -1.032 1.00 0.00 H new ATOM 0 HB3 ARG A 34 4.178 -4.883 -2.650 1.00 0.00 H new ATOM 0 HG2 ARG A 34 3.407 -2.042 -1.911 1.00 0.00 H new ATOM 0 HG3 ARG A 34 4.989 -2.590 -2.430 1.00 0.00 H new ATOM 0 HD2 ARG A 34 4.023 -3.275 -4.626 1.00 0.00 H new ATOM 0 HD3 ARG A 34 2.451 -2.703 -4.107 1.00 0.00 H new ATOM 0 HE ARG A 34 3.111 -0.510 -4.515 1.00 0.00 H new ATOM 0 HH11 ARG A 34 5.933 -2.648 -4.552 1.00 0.00 H new ATOM 0 HH12 ARG A 34 7.040 -1.360 -5.040 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.542 1.138 -5.078 1.00 0.00 H new ATOM 0 HH22 ARG A 34 6.252 0.780 -5.337 1.00 0.00 H new ATOM 487 N PRO A 35 2.235 -6.998 -2.103 1.00 0.00 N ATOM 488 CA PRO A 35 1.999 -8.306 -1.493 1.00 0.00 C ATOM 489 C PRO A 35 2.595 -8.382 -0.092 1.00 0.00 C ATOM 490 O PRO A 35 3.387 -7.523 0.303 1.00 0.00 O ATOM 491 CB PRO A 35 2.686 -9.298 -2.437 1.00 0.00 C ATOM 492 CG PRO A 35 3.579 -8.474 -3.305 1.00 0.00 C ATOM 493 CD PRO A 35 2.960 -7.106 -3.377 1.00 0.00 C ATOM 0 HA PRO A 35 0.936 -8.515 -1.372 1.00 0.00 H new ATOM 0 HB2 PRO A 35 3.258 -10.039 -1.878 1.00 0.00 H new ATOM 0 HB3 PRO A 35 1.954 -9.843 -3.033 1.00 0.00 H new ATOM 0 HG2 PRO A 35 4.585 -8.423 -2.889 1.00 0.00 H new ATOM 0 HG3 PRO A 35 3.667 -8.913 -4.299 1.00 0.00 H new ATOM 0 HD2 PRO A 35 3.716 -6.327 -3.478 1.00 0.00 H new ATOM 0 HD3 PRO A 35 2.289 -7.012 -4.231 1.00 0.00 H new ATOM 501 N LYS A 36 2.214 -9.395 0.665 1.00 0.00 N ATOM 502 CA LYS A 36 2.720 -9.546 2.018 1.00 0.00 C ATOM 503 C LYS A 36 4.130 -10.112 1.973 1.00 0.00 C ATOM 504 O LYS A 36 4.368 -11.288 2.241 1.00 0.00 O ATOM 505 CB LYS A 36 1.786 -10.434 2.840 1.00 0.00 C ATOM 506 CG LYS A 36 2.035 -10.358 4.337 1.00 0.00 C ATOM 507 CD LYS A 36 1.049 -11.216 5.110 1.00 0.00 C ATOM 508 CE LYS A 36 1.145 -10.961 6.604 1.00 0.00 C ATOM 509 NZ LYS A 36 0.818 -9.548 6.945 1.00 0.00 N ATOM 0 H LYS A 36 1.561 -10.121 0.369 1.00 0.00 H new ATOM 0 HA LYS A 36 2.756 -8.571 2.504 1.00 0.00 H new ATOM 0 HB2 LYS A 36 0.754 -10.148 2.637 1.00 0.00 H new ATOM 0 HB3 LYS A 36 1.900 -11.468 2.513 1.00 0.00 H new ATOM 0 HG2 LYS A 36 3.052 -10.685 4.555 1.00 0.00 H new ATOM 0 HG3 LYS A 36 1.955 -9.323 4.668 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.036 -11.006 4.768 1.00 0.00 H new ATOM 0 HD3 LYS A 36 1.243 -12.269 4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 36 0.464 -11.629 7.132 1.00 0.00 H new ATOM 0 HE3 LYS A 36 2.152 -11.195 6.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 0.530 -9.489 7.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 1.656 -8.951 6.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 0.040 -9.216 6.340 1.00 0.00 H new ATOM 523 N GLY A 37 5.039 -9.240 1.582 1.00 0.00 N ATOM 524 CA GLY A 37 6.430 -9.583 1.427 1.00 0.00 C ATOM 525 C GLY A 37 6.988 -8.885 0.209 1.00 0.00 C ATOM 526 O GLY A 37 7.600 -9.513 -0.654 1.00 0.00 O ATOM 0 H GLY A 37 4.826 -8.267 1.362 1.00 0.00 H new ATOM 0 HA2 GLY A 37 6.989 -9.290 2.316 1.00 0.00 H new ATOM 0 HA3 GLY A 37 6.540 -10.662 1.323 1.00 0.00 H new ATOM 530 N TRP A 38 6.730 -7.578 0.137 1.00 0.00 N ATOM 531 CA TRP A 38 7.173 -6.754 -0.985 1.00 0.00 C ATOM 532 C TRP A 38 8.695 -6.636 -1.023 1.00 0.00 C ATOM 533 O TRP A 38 9.226 -6.211 -2.073 1.00 0.00 O ATOM 534 CB TRP A 38 6.518 -5.355 -0.928 1.00 0.00 C ATOM 535 CG TRP A 38 6.797 -4.560 0.328 1.00 0.00 C ATOM 536 CD1 TRP A 38 5.922 -4.285 1.341 1.00 0.00 C ATOM 537 CD2 TRP A 38 8.019 -3.897 0.674 1.00 0.00 C ATOM 538 NE1 TRP A 38 6.540 -3.532 2.311 1.00 0.00 N ATOM 539 CE2 TRP A 38 7.827 -3.280 1.922 1.00 0.00 C ATOM 540 CE3 TRP A 38 9.260 -3.784 0.054 1.00 0.00 C ATOM 541 CZ2 TRP A 38 8.833 -2.558 2.558 1.00 0.00 C ATOM 542 CZ3 TRP A 38 10.259 -3.068 0.681 1.00 0.00 C ATOM 543 CH2 TRP A 38 10.042 -2.464 1.925 1.00 0.00 C ATOM 544 OXT TRP A 38 9.341 -6.955 -0.001 1.00 0.00 O ATOM 0 H TRP A 38 6.212 -7.065 0.850 1.00 0.00 H new ATOM 0 HA TRP A 38 6.855 -7.247 -1.904 1.00 0.00 H new ATOM 0 HB2 TRP A 38 6.859 -4.777 -1.787 1.00 0.00 H new ATOM 0 HB3 TRP A 38 5.439 -5.473 -1.031 1.00 0.00 H new ATOM 0 HD1 TRP A 38 4.893 -4.612 1.375 1.00 0.00 H new ATOM 0 HE1 TRP A 38 6.109 -3.213 3.179 1.00 0.00 H new ATOM 0 HE3 TRP A 38 9.438 -4.250 -0.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 8.665 -2.089 3.516 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 11.223 -2.972 0.205 1.00 0.00 H new ATOM 0 HH2 TRP A 38 10.844 -1.913 2.394 1.00 0.00 H new