USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 460 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 Set 1.1: A 58 THR OG1 : rot -91:sc= 0.995 USER MOD Set 1.2: A 61 SER OG : rot -170:sc= 0.867 USER MOD Single : A 1 GLY N :NH3+ -141:sc= 0.00854 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -155:sc= -0.0794 (180deg=-1.08) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 ASN : amide:sc= -1.55 K(o=-1.6,f=-6.5!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.247 USER MOD Single : A 20 LYS NZ :NH3+ 155:sc=-0.000257 (180deg=-0.193) USER MOD Single : A 26 GLN : amide:sc=-0.00394 X(o=-0.0039,f=0) USER MOD Single : A 35 GLN : amide:sc= -0.0746 K(o=-0.075,f=-1) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 SER OG : rot -60:sc= -1.5! USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 MET CE :methyl -149:sc= -0.0735 (180deg=-0.701) USER MOD Single : A 60 GLN : amide:sc= -0.154 X(o=-0.15,f=-0.011) USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.231 X(o=-0.23,f=-0.014) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.356 -9.445 5.548 1.00 0.00 N ATOM 2 CA GLY A 1 -9.299 -10.480 5.037 1.00 0.00 C ATOM 3 C GLY A 1 -10.428 -9.803 4.257 1.00 0.00 C ATOM 4 O GLY A 1 -10.204 -8.891 3.486 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.380 -9.795 5.468 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.459 -8.575 4.988 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.570 -9.242 6.545 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -8.770 -11.183 4.394 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.710 -11.054 5.867 1.00 0.00 H new ATOM 10 N LYS A 2 -11.641 -10.243 4.451 1.00 0.00 N ATOM 11 CA LYS A 2 -12.784 -9.625 3.722 1.00 0.00 C ATOM 12 C LYS A 2 -13.804 -9.096 4.732 1.00 0.00 C ATOM 13 O LYS A 2 -14.976 -8.976 4.439 1.00 0.00 O ATOM 14 CB LYS A 2 -13.448 -10.676 2.828 1.00 0.00 C ATOM 15 CG LYS A 2 -14.234 -9.980 1.715 1.00 0.00 C ATOM 16 CD LYS A 2 -15.731 -10.218 1.919 1.00 0.00 C ATOM 17 CE LYS A 2 -16.411 -10.397 0.560 1.00 0.00 C ATOM 18 NZ LYS A 2 -15.915 -9.356 -0.384 1.00 0.00 N ATOM 0 H LYS A 2 -11.890 -11.004 5.083 1.00 0.00 H new ATOM 0 HA LYS A 2 -12.421 -8.802 3.106 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -12.692 -11.332 2.397 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -14.114 -11.303 3.420 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.021 -8.911 1.719 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.924 -10.363 0.743 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.888 -11.103 2.535 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.174 -9.376 2.451 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -16.202 -11.391 0.165 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -17.493 -10.319 0.669 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -16.628 -9.189 -1.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -15.741 -8.472 0.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -15.030 -9.680 -0.824 1.00 0.00 H new ATOM 32 N GLU A 3 -13.368 -8.782 5.922 1.00 0.00 N ATOM 33 CA GLU A 3 -14.315 -8.267 6.950 1.00 0.00 C ATOM 34 C GLU A 3 -13.987 -6.807 7.268 1.00 0.00 C ATOM 35 O GLU A 3 -14.784 -6.097 7.849 1.00 0.00 O ATOM 36 CB GLU A 3 -14.191 -9.104 8.223 1.00 0.00 C ATOM 37 CG GLU A 3 -12.720 -9.443 8.471 1.00 0.00 C ATOM 38 CD GLU A 3 -12.551 -9.972 9.897 1.00 0.00 C ATOM 39 OE1 GLU A 3 -13.361 -9.619 10.737 1.00 0.00 O ATOM 40 OE2 GLU A 3 -11.615 -10.721 10.123 1.00 0.00 O ATOM 0 H GLU A 3 -12.397 -8.860 6.226 1.00 0.00 H new ATOM 0 HA GLU A 3 -15.333 -8.334 6.567 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -14.597 -8.555 9.073 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -14.775 -10.019 8.127 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -12.382 -10.190 7.752 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.102 -8.557 8.325 1.00 0.00 H new ATOM 47 N CYS A 4 -12.824 -6.353 6.893 1.00 0.00 N ATOM 48 CA CYS A 4 -12.459 -4.939 7.178 1.00 0.00 C ATOM 49 C CYS A 4 -11.329 -4.498 6.244 1.00 0.00 C ATOM 50 O CYS A 4 -10.163 -4.669 6.542 1.00 0.00 O ATOM 51 CB CYS A 4 -11.998 -4.809 8.632 1.00 0.00 C ATOM 52 SG CYS A 4 -11.317 -3.154 8.904 1.00 0.00 S ATOM 0 H CYS A 4 -12.114 -6.898 6.404 1.00 0.00 H new ATOM 0 HA CYS A 4 -13.331 -4.305 7.015 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -12.835 -4.985 9.307 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -11.245 -5.565 8.855 1.00 0.00 H new ATOM 57 N ASP A 5 -11.663 -3.922 5.121 1.00 0.00 N ATOM 58 CA ASP A 5 -10.605 -3.463 4.177 1.00 0.00 C ATOM 59 C ASP A 5 -10.280 -1.999 4.475 1.00 0.00 C ATOM 60 O ASP A 5 -9.747 -1.286 3.648 1.00 0.00 O ATOM 61 CB ASP A 5 -11.110 -3.593 2.739 1.00 0.00 C ATOM 62 CG ASP A 5 -10.231 -4.585 1.976 1.00 0.00 C ATOM 63 OD1 ASP A 5 -9.026 -4.545 2.166 1.00 0.00 O ATOM 64 OD2 ASP A 5 -10.777 -5.366 1.215 1.00 0.00 O ATOM 0 H ASP A 5 -12.621 -3.750 4.817 1.00 0.00 H new ATOM 0 HA ASP A 5 -9.710 -4.074 4.298 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -12.146 -3.932 2.736 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -11.091 -2.621 2.247 1.00 0.00 H new ATOM 69 N CYS A 6 -10.607 -1.547 5.654 1.00 0.00 N ATOM 70 CA CYS A 6 -10.333 -0.129 6.021 1.00 0.00 C ATOM 71 C CYS A 6 -10.278 -0.015 7.547 1.00 0.00 C ATOM 72 O CYS A 6 -11.149 -0.496 8.245 1.00 0.00 O ATOM 73 CB CYS A 6 -11.455 0.753 5.470 1.00 0.00 C ATOM 74 SG CYS A 6 -11.405 2.389 6.246 1.00 0.00 S ATOM 0 H CYS A 6 -11.055 -2.102 6.383 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.381 0.196 5.600 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -11.352 0.852 4.389 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -12.421 0.284 5.656 1.00 0.00 H new ATOM 79 N SER A 7 -9.260 0.609 8.072 1.00 0.00 N ATOM 80 CA SER A 7 -9.153 0.741 9.552 1.00 0.00 C ATOM 81 C SER A 7 -9.600 2.141 9.985 1.00 0.00 C ATOM 82 O SER A 7 -9.768 2.409 11.157 1.00 0.00 O ATOM 83 CB SER A 7 -7.703 0.515 9.978 1.00 0.00 C ATOM 84 OG SER A 7 -7.680 -0.131 11.244 1.00 0.00 O ATOM 0 H SER A 7 -8.499 1.033 7.541 1.00 0.00 H new ATOM 0 HA SER A 7 -9.795 -0.002 10.026 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.185 -0.094 9.237 1.00 0.00 H new ATOM 0 HB3 SER A 7 -7.176 1.467 10.033 1.00 0.00 H new ATOM 0 HG SER A 7 -6.751 -0.279 11.519 1.00 0.00 H new ATOM 90 N SER A 8 -9.799 3.033 9.053 1.00 0.00 N ATOM 91 CA SER A 8 -10.237 4.409 9.424 1.00 0.00 C ATOM 92 C SER A 8 -11.746 4.399 9.707 1.00 0.00 C ATOM 93 O SER A 8 -12.534 4.163 8.813 1.00 0.00 O ATOM 94 CB SER A 8 -9.943 5.365 8.268 1.00 0.00 C ATOM 95 OG SER A 8 -8.671 5.967 8.469 1.00 0.00 O ATOM 0 H SER A 8 -9.678 2.869 8.054 1.00 0.00 H new ATOM 0 HA SER A 8 -9.699 4.738 10.313 1.00 0.00 H new ATOM 0 HB2 SER A 8 -9.957 4.825 7.321 1.00 0.00 H new ATOM 0 HB3 SER A 8 -10.716 6.131 8.209 1.00 0.00 H new ATOM 0 HG SER A 8 -8.478 6.579 7.729 1.00 0.00 H new ATOM 101 N PRO A 9 -12.108 4.652 10.942 1.00 0.00 N ATOM 102 CA PRO A 9 -13.521 4.672 11.362 1.00 0.00 C ATOM 103 C PRO A 9 -14.179 5.992 10.953 1.00 0.00 C ATOM 104 O PRO A 9 -15.344 6.223 11.211 1.00 0.00 O ATOM 105 CB PRO A 9 -13.444 4.553 12.886 1.00 0.00 C ATOM 106 CG PRO A 9 -12.033 5.041 13.291 1.00 0.00 C ATOM 107 CD PRO A 9 -11.152 4.939 12.032 1.00 0.00 C ATOM 0 HA PRO A 9 -14.115 3.880 10.906 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -14.216 5.158 13.362 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -13.605 3.523 13.204 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -12.068 6.067 13.657 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -11.628 4.429 14.097 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -10.608 5.866 11.851 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -10.409 4.147 12.129 1.00 0.00 H new ATOM 115 N GLU A 10 -13.441 6.858 10.317 1.00 0.00 N ATOM 116 CA GLU A 10 -14.019 8.161 9.889 1.00 0.00 C ATOM 117 C GLU A 10 -13.843 8.323 8.377 1.00 0.00 C ATOM 118 O GLU A 10 -14.216 9.326 7.803 1.00 0.00 O ATOM 119 CB GLU A 10 -13.298 9.302 10.611 1.00 0.00 C ATOM 120 CG GLU A 10 -14.229 10.511 10.718 1.00 0.00 C ATOM 121 CD GLU A 10 -13.470 11.779 10.322 1.00 0.00 C ATOM 122 OE1 GLU A 10 -12.308 11.667 9.969 1.00 0.00 O ATOM 123 OE2 GLU A 10 -14.065 12.843 10.379 1.00 0.00 O ATOM 0 H GLU A 10 -12.460 6.719 10.075 1.00 0.00 H new ATOM 0 HA GLU A 10 -15.080 8.187 10.138 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.989 8.979 11.605 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -12.393 9.574 10.069 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.094 10.375 10.069 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -14.606 10.604 11.737 1.00 0.00 H new ATOM 130 N ASN A 11 -13.275 7.341 7.728 1.00 0.00 N ATOM 131 CA ASN A 11 -13.075 7.440 6.256 1.00 0.00 C ATOM 132 C ASN A 11 -14.427 7.278 5.549 1.00 0.00 C ATOM 133 O ASN A 11 -15.161 6.353 5.834 1.00 0.00 O ATOM 134 CB ASN A 11 -12.126 6.329 5.803 1.00 0.00 C ATOM 135 CG ASN A 11 -11.017 6.925 4.934 1.00 0.00 C ATOM 136 OD1 ASN A 11 -10.983 8.118 4.708 1.00 0.00 O ATOM 137 ND2 ASN A 11 -10.102 6.140 4.436 1.00 0.00 N ATOM 0 H ASN A 11 -12.942 6.476 8.155 1.00 0.00 H new ATOM 0 HA ASN A 11 -12.648 8.411 6.005 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -11.694 5.830 6.670 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -12.676 5.574 5.242 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -9.358 6.528 3.857 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -10.131 5.138 4.626 1.00 0.00 H new ATOM 144 N PRO A 12 -14.720 8.183 4.647 1.00 0.00 N ATOM 145 CA PRO A 12 -15.984 8.164 3.889 1.00 0.00 C ATOM 146 C PRO A 12 -15.912 7.142 2.748 1.00 0.00 C ATOM 147 O PRO A 12 -16.856 6.962 2.004 1.00 0.00 O ATOM 148 CB PRO A 12 -16.091 9.587 3.337 1.00 0.00 C ATOM 149 CG PRO A 12 -14.653 10.160 3.321 1.00 0.00 C ATOM 150 CD PRO A 12 -13.826 9.307 4.301 1.00 0.00 C ATOM 0 HA PRO A 12 -16.843 7.879 4.497 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -16.519 9.583 2.334 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -16.745 10.197 3.960 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -14.230 10.116 2.317 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -14.650 11.208 3.622 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -12.903 8.954 3.841 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -13.544 9.878 5.185 1.00 0.00 H new ATOM 158 N CYS A 13 -14.799 6.477 2.603 1.00 0.00 N ATOM 159 CA CYS A 13 -14.669 5.474 1.511 1.00 0.00 C ATOM 160 C CYS A 13 -14.891 4.069 2.073 1.00 0.00 C ATOM 161 O CYS A 13 -14.996 3.107 1.338 1.00 0.00 O ATOM 162 CB CYS A 13 -13.267 5.565 0.905 1.00 0.00 C ATOM 163 SG CYS A 13 -13.340 6.469 -0.661 1.00 0.00 S ATOM 0 H CYS A 13 -13.975 6.585 3.194 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.415 5.676 0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -12.593 6.070 1.597 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.865 4.565 0.741 1.00 0.00 H new ATOM 168 N CYS A 14 -14.958 3.936 3.371 1.00 0.00 N ATOM 169 CA CYS A 14 -15.170 2.586 3.965 1.00 0.00 C ATOM 170 C CYS A 14 -16.195 2.668 5.097 1.00 0.00 C ATOM 171 O CYS A 14 -16.133 3.536 5.946 1.00 0.00 O ATOM 172 CB CYS A 14 -13.845 2.054 4.513 1.00 0.00 C ATOM 173 SG CYS A 14 -13.187 3.199 5.752 1.00 0.00 S ATOM 0 H CYS A 14 -14.875 4.700 4.042 1.00 0.00 H new ATOM 0 HA CYS A 14 -15.543 1.912 3.194 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -13.994 1.070 4.957 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -13.128 1.932 3.701 1.00 0.00 H new ATOM 178 N ASP A 15 -17.136 1.764 5.115 1.00 0.00 N ATOM 179 CA ASP A 15 -18.166 1.779 6.188 1.00 0.00 C ATOM 180 C ASP A 15 -17.564 1.219 7.477 1.00 0.00 C ATOM 181 O ASP A 15 -16.878 0.215 7.468 1.00 0.00 O ATOM 182 CB ASP A 15 -19.355 0.915 5.765 1.00 0.00 C ATOM 183 CG ASP A 15 -20.613 1.382 6.500 1.00 0.00 C ATOM 184 OD1 ASP A 15 -20.510 1.684 7.678 1.00 0.00 O ATOM 185 OD2 ASP A 15 -21.659 1.430 5.872 1.00 0.00 O ATOM 0 H ASP A 15 -17.235 1.014 4.430 1.00 0.00 H new ATOM 0 HA ASP A 15 -18.502 2.802 6.356 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -19.504 0.985 4.687 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -19.156 -0.132 5.992 1.00 0.00 H new ATOM 190 N ALA A 16 -17.816 1.862 8.586 1.00 0.00 N ATOM 191 CA ALA A 16 -17.261 1.371 9.878 1.00 0.00 C ATOM 192 C ALA A 16 -18.061 0.156 10.350 1.00 0.00 C ATOM 193 O ALA A 16 -17.506 -0.835 10.781 1.00 0.00 O ATOM 194 CB ALA A 16 -17.355 2.483 10.925 1.00 0.00 C ATOM 0 H ALA A 16 -18.383 2.707 8.652 1.00 0.00 H new ATOM 0 HA ALA A 16 -16.218 1.086 9.741 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -16.949 2.126 11.872 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -16.784 3.349 10.589 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -18.398 2.767 11.061 1.00 0.00 H new ATOM 200 N ALA A 17 -19.363 0.221 10.271 1.00 0.00 N ATOM 201 CA ALA A 17 -20.193 -0.933 10.715 1.00 0.00 C ATOM 202 C ALA A 17 -19.670 -2.213 10.060 1.00 0.00 C ATOM 203 O ALA A 17 -19.813 -3.297 10.588 1.00 0.00 O ATOM 204 CB ALA A 17 -21.648 -0.704 10.299 1.00 0.00 C ATOM 0 H ALA A 17 -19.886 1.023 9.919 1.00 0.00 H new ATOM 0 HA ALA A 17 -20.137 -1.029 11.799 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -22.256 -1.548 10.624 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -22.019 0.210 10.762 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -21.706 -0.611 9.215 1.00 0.00 H new ATOM 210 N THR A 18 -19.060 -2.091 8.913 1.00 0.00 N ATOM 211 CA THR A 18 -18.522 -3.297 8.222 1.00 0.00 C ATOM 212 C THR A 18 -16.999 -3.189 8.131 1.00 0.00 C ATOM 213 O THR A 18 -16.310 -4.160 7.890 1.00 0.00 O ATOM 214 CB THR A 18 -19.117 -3.383 6.815 1.00 0.00 C ATOM 215 OG1 THR A 18 -18.401 -2.511 5.949 1.00 0.00 O ATOM 216 CG2 THR A 18 -20.591 -2.974 6.859 1.00 0.00 C ATOM 0 H THR A 18 -18.911 -1.208 8.424 1.00 0.00 H new ATOM 0 HA THR A 18 -18.789 -4.193 8.783 1.00 0.00 H new ATOM 0 HB THR A 18 -19.040 -4.405 6.445 1.00 0.00 H new ATOM 0 HG1 THR A 18 -18.778 -2.565 5.046 1.00 0.00 H new ATOM 0 HG21 THR A 18 -21.016 -3.035 5.857 1.00 0.00 H new ATOM 0 HG22 THR A 18 -21.135 -3.644 7.525 1.00 0.00 H new ATOM 0 HG23 THR A 18 -20.674 -1.951 7.227 1.00 0.00 H new ATOM 224 N CYS A 19 -16.467 -2.011 8.327 1.00 0.00 N ATOM 225 CA CYS A 19 -14.989 -1.839 8.255 1.00 0.00 C ATOM 226 C CYS A 19 -14.516 -2.086 6.821 1.00 0.00 C ATOM 227 O CYS A 19 -13.347 -2.304 6.573 1.00 0.00 O ATOM 228 CB CYS A 19 -14.319 -2.849 9.191 1.00 0.00 C ATOM 229 SG CYS A 19 -12.789 -2.145 9.854 1.00 0.00 S ATOM 0 H CYS A 19 -16.993 -1.162 8.534 1.00 0.00 H new ATOM 0 HA CYS A 19 -14.723 -0.825 8.556 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -14.995 -3.108 10.006 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -14.103 -3.771 8.652 1.00 0.00 H new ATOM 234 N LYS A 20 -15.414 -2.060 5.875 1.00 0.00 N ATOM 235 CA LYS A 20 -15.005 -2.310 4.462 1.00 0.00 C ATOM 236 C LYS A 20 -15.344 -1.099 3.588 1.00 0.00 C ATOM 237 O LYS A 20 -15.670 -0.035 4.076 1.00 0.00 O ATOM 238 CB LYS A 20 -15.746 -3.539 3.929 1.00 0.00 C ATOM 239 CG LYS A 20 -15.597 -4.700 4.915 1.00 0.00 C ATOM 240 CD LYS A 20 -15.944 -6.013 4.211 1.00 0.00 C ATOM 241 CE LYS A 20 -17.404 -6.371 4.491 1.00 0.00 C ATOM 242 NZ LYS A 20 -18.273 -5.778 3.434 1.00 0.00 N ATOM 0 H LYS A 20 -16.408 -1.878 6.017 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.929 -2.481 4.431 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -16.801 -3.305 3.785 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -15.346 -3.823 2.955 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -14.577 -4.738 5.297 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -16.253 -4.550 5.772 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -15.782 -5.916 3.138 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -15.289 -6.810 4.562 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -17.526 -7.454 4.512 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -17.700 -5.998 5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -19.151 -6.330 3.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -18.503 -4.795 3.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -17.772 -5.795 2.523 1.00 0.00 H new ATOM 256 N LEU A 21 -15.265 -1.262 2.294 1.00 0.00 N ATOM 257 CA LEU A 21 -15.576 -0.133 1.373 1.00 0.00 C ATOM 258 C LEU A 21 -17.091 0.006 1.221 1.00 0.00 C ATOM 259 O LEU A 21 -17.784 -0.947 0.925 1.00 0.00 O ATOM 260 CB LEU A 21 -14.962 -0.410 -0.001 1.00 0.00 C ATOM 261 CG LEU A 21 -13.490 0.003 -0.003 1.00 0.00 C ATOM 262 CD1 LEU A 21 -12.617 -1.223 0.265 1.00 0.00 C ATOM 263 CD2 LEU A 21 -13.132 0.595 -1.368 1.00 0.00 C ATOM 0 H LEU A 21 -14.997 -2.133 1.835 1.00 0.00 H new ATOM 0 HA LEU A 21 -15.162 0.788 1.785 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -15.052 -1.469 -0.243 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -15.505 0.140 -0.770 1.00 0.00 H new ATOM 0 HG LEU A 21 -13.319 0.748 0.774 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -11.567 -0.929 0.264 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -12.874 -1.647 1.236 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -12.786 -1.967 -0.513 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -12.083 0.891 -1.373 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -13.302 -0.151 -2.144 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -13.756 1.468 -1.561 1.00 0.00 H new ATOM 275 N ARG A 22 -17.611 1.184 1.420 1.00 0.00 N ATOM 276 CA ARG A 22 -19.080 1.382 1.285 1.00 0.00 C ATOM 277 C ARG A 22 -19.447 1.669 -0.184 1.00 0.00 C ATOM 278 O ARG A 22 -20.383 1.091 -0.699 1.00 0.00 O ATOM 279 CB ARG A 22 -19.524 2.542 2.193 1.00 0.00 C ATOM 280 CG ARG A 22 -20.833 3.153 1.679 1.00 0.00 C ATOM 281 CD ARG A 22 -21.293 4.252 2.638 1.00 0.00 C ATOM 282 NE ARG A 22 -22.608 3.875 3.232 1.00 0.00 N ATOM 283 CZ ARG A 22 -23.673 4.579 2.958 1.00 0.00 C ATOM 284 NH1 ARG A 22 -23.615 5.881 2.968 1.00 0.00 N ATOM 285 NH2 ARG A 22 -24.796 3.976 2.677 1.00 0.00 N ATOM 0 H ARG A 22 -17.082 2.019 1.671 1.00 0.00 H new ATOM 0 HA ARG A 22 -19.598 0.473 1.592 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -19.659 2.182 3.213 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -18.747 3.305 2.224 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -20.687 3.564 0.680 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -21.599 2.382 1.598 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -20.554 4.395 3.426 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -21.380 5.200 2.107 1.00 0.00 H new ATOM 0 HE ARG A 22 -22.675 3.068 3.852 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -22.737 6.351 3.190 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -24.447 6.430 2.754 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -24.840 2.957 2.672 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -25.629 4.524 2.463 1.00 0.00 H new ATOM 299 N PRO A 23 -18.711 2.553 -0.818 1.00 0.00 N ATOM 300 CA PRO A 23 -18.962 2.922 -2.223 1.00 0.00 C ATOM 301 C PRO A 23 -18.370 1.873 -3.169 1.00 0.00 C ATOM 302 O PRO A 23 -18.059 0.767 -2.770 1.00 0.00 O ATOM 303 CB PRO A 23 -18.238 4.261 -2.378 1.00 0.00 C ATOM 304 CG PRO A 23 -17.160 4.306 -1.270 1.00 0.00 C ATOM 305 CD PRO A 23 -17.568 3.265 -0.209 1.00 0.00 C ATOM 0 HA PRO A 23 -20.023 2.984 -2.464 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -17.784 4.345 -3.365 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -18.935 5.093 -2.276 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -16.176 4.076 -1.679 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -17.098 5.302 -0.831 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -16.748 2.583 0.015 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -17.851 3.743 0.729 1.00 0.00 H new ATOM 313 N GLY A 24 -18.211 2.212 -4.418 1.00 0.00 N ATOM 314 CA GLY A 24 -17.639 1.237 -5.390 1.00 0.00 C ATOM 315 C GLY A 24 -16.122 1.426 -5.460 1.00 0.00 C ATOM 316 O GLY A 24 -15.483 1.049 -6.422 1.00 0.00 O ATOM 0 H GLY A 24 -18.452 3.123 -4.809 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -17.877 0.218 -5.084 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -18.082 1.385 -6.375 1.00 0.00 H new ATOM 320 N ALA A 25 -15.541 2.004 -4.444 1.00 0.00 N ATOM 321 CA ALA A 25 -14.065 2.214 -4.448 1.00 0.00 C ATOM 322 C ALA A 25 -13.363 0.861 -4.324 1.00 0.00 C ATOM 323 O ALA A 25 -13.884 -0.066 -3.735 1.00 0.00 O ATOM 324 CB ALA A 25 -13.676 3.102 -3.262 1.00 0.00 C ATOM 0 H ALA A 25 -16.025 2.340 -3.611 1.00 0.00 H new ATOM 0 HA ALA A 25 -13.765 2.697 -5.378 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -12.597 3.257 -3.262 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -14.181 4.064 -3.347 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -13.973 2.617 -2.332 1.00 0.00 H new ATOM 330 N GLN A 26 -12.185 0.735 -4.872 1.00 0.00 N ATOM 331 CA GLN A 26 -11.459 -0.562 -4.779 1.00 0.00 C ATOM 332 C GLN A 26 -10.622 -0.586 -3.498 1.00 0.00 C ATOM 333 O GLN A 26 -9.988 -1.571 -3.181 1.00 0.00 O ATOM 334 CB GLN A 26 -10.537 -0.717 -5.991 1.00 0.00 C ATOM 335 CG GLN A 26 -10.901 -1.994 -6.749 1.00 0.00 C ATOM 336 CD GLN A 26 -11.279 -1.643 -8.189 1.00 0.00 C ATOM 337 OE1 GLN A 26 -10.657 -2.107 -9.124 1.00 0.00 O ATOM 338 NE2 GLN A 26 -12.278 -0.833 -8.408 1.00 0.00 N ATOM 0 H GLN A 26 -11.696 1.473 -5.379 1.00 0.00 H new ATOM 0 HA GLN A 26 -12.178 -1.381 -4.760 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -10.633 0.148 -6.647 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -9.497 -0.758 -5.667 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -10.059 -2.686 -6.741 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -11.733 -2.498 -6.256 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -12.800 -0.443 -7.623 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -12.537 -0.589 -9.364 1.00 0.00 H new ATOM 347 N CYS A 27 -10.613 0.491 -2.762 1.00 0.00 N ATOM 348 CA CYS A 27 -9.814 0.527 -1.507 1.00 0.00 C ATOM 349 C CYS A 27 -10.225 1.758 -0.689 1.00 0.00 C ATOM 350 O CYS A 27 -10.506 2.809 -1.230 1.00 0.00 O ATOM 351 CB CYS A 27 -8.311 0.557 -1.881 1.00 0.00 C ATOM 352 SG CYS A 27 -7.386 1.796 -0.925 1.00 0.00 S ATOM 0 H CYS A 27 -11.125 1.347 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 27 -9.997 -0.357 -0.896 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.877 -0.428 -1.711 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.208 0.771 -2.945 1.00 0.00 H new ATOM 357 N GLY A 28 -10.253 1.634 0.609 1.00 0.00 N ATOM 358 CA GLY A 28 -10.632 2.794 1.457 1.00 0.00 C ATOM 359 C GLY A 28 -9.370 3.549 1.840 1.00 0.00 C ATOM 360 O GLY A 28 -9.402 4.717 2.173 1.00 0.00 O ATOM 0 H GLY A 28 -10.029 0.778 1.117 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -11.316 3.449 0.917 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -11.155 2.454 2.351 1.00 0.00 H new ATOM 364 N GLU A 29 -8.252 2.888 1.790 1.00 0.00 N ATOM 365 CA GLU A 29 -6.981 3.559 2.146 1.00 0.00 C ATOM 366 C GLU A 29 -5.809 2.676 1.717 1.00 0.00 C ATOM 367 O GLU A 29 -5.958 1.486 1.518 1.00 0.00 O ATOM 368 CB GLU A 29 -6.949 3.782 3.654 1.00 0.00 C ATOM 369 CG GLU A 29 -6.977 2.432 4.372 1.00 0.00 C ATOM 370 CD GLU A 29 -5.580 2.106 4.903 1.00 0.00 C ATOM 371 OE1 GLU A 29 -4.619 2.434 4.226 1.00 0.00 O ATOM 372 OE2 GLU A 29 -5.495 1.534 5.978 1.00 0.00 O ATOM 0 H GLU A 29 -8.165 1.909 1.517 1.00 0.00 H new ATOM 0 HA GLU A 29 -6.904 4.520 1.638 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -6.051 4.334 3.931 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -7.803 4.386 3.961 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -7.692 2.460 5.194 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -7.309 1.651 3.688 1.00 0.00 H new ATOM 379 N GLY A 30 -4.643 3.243 1.573 1.00 0.00 N ATOM 380 CA GLY A 30 -3.471 2.425 1.156 1.00 0.00 C ATOM 381 C GLY A 30 -2.374 3.339 0.608 1.00 0.00 C ATOM 382 O GLY A 30 -2.612 4.482 0.272 1.00 0.00 O ATOM 0 H GLY A 30 -4.452 4.233 1.725 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.093 1.855 2.005 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.771 1.704 0.396 1.00 0.00 H new ATOM 386 N LEU A 31 -1.172 2.840 0.523 1.00 0.00 N ATOM 387 CA LEU A 31 -0.050 3.669 0.004 1.00 0.00 C ATOM 388 C LEU A 31 -0.199 3.858 -1.507 1.00 0.00 C ATOM 389 O LEU A 31 0.257 4.836 -2.065 1.00 0.00 O ATOM 390 CB LEU A 31 1.273 2.959 0.302 1.00 0.00 C ATOM 391 CG LEU A 31 1.593 3.083 1.792 1.00 0.00 C ATOM 392 CD1 LEU A 31 1.572 4.557 2.198 1.00 0.00 C ATOM 393 CD2 LEU A 31 0.546 2.316 2.604 1.00 0.00 C ATOM 0 H LEU A 31 -0.918 1.889 0.792 1.00 0.00 H new ATOM 0 HA LEU A 31 -0.064 4.646 0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.206 1.908 0.020 1.00 0.00 H new ATOM 0 HB3 LEU A 31 2.075 3.398 -0.291 1.00 0.00 H new ATOM 0 HG LEU A 31 2.581 2.667 1.987 1.00 0.00 H new ATOM 0 HD11 LEU A 31 1.800 4.645 3.260 1.00 0.00 H new ATOM 0 HD12 LEU A 31 2.317 5.104 1.620 1.00 0.00 H new ATOM 0 HD13 LEU A 31 0.584 4.974 2.003 1.00 0.00 H new ATOM 0 HD21 LEU A 31 0.773 2.404 3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -0.442 2.732 2.409 1.00 0.00 H new ATOM 0 HD23 LEU A 31 0.560 1.265 2.316 1.00 0.00 H new ATOM 405 N CYS A 32 -0.828 2.930 -2.174 1.00 0.00 N ATOM 406 CA CYS A 32 -0.998 3.061 -3.649 1.00 0.00 C ATOM 407 C CYS A 32 -2.489 3.146 -3.986 1.00 0.00 C ATOM 408 O CYS A 32 -2.959 2.538 -4.927 1.00 0.00 O ATOM 409 CB CYS A 32 -0.384 1.845 -4.351 1.00 0.00 C ATOM 410 SG CYS A 32 1.070 1.273 -3.432 1.00 0.00 S ATOM 0 H CYS A 32 -1.231 2.088 -1.763 1.00 0.00 H new ATOM 0 HA CYS A 32 -0.495 3.966 -3.990 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -1.120 1.044 -4.420 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.101 2.107 -5.371 1.00 0.00 H new ATOM 415 N CYS A 33 -3.237 3.899 -3.225 1.00 0.00 N ATOM 416 CA CYS A 33 -4.696 4.024 -3.503 1.00 0.00 C ATOM 417 C CYS A 33 -4.993 5.433 -4.022 1.00 0.00 C ATOM 418 O CYS A 33 -4.894 6.404 -3.298 1.00 0.00 O ATOM 419 CB CYS A 33 -5.486 3.777 -2.216 1.00 0.00 C ATOM 420 SG CYS A 33 -5.645 1.996 -1.935 1.00 0.00 S ATOM 0 H CYS A 33 -2.901 4.433 -2.423 1.00 0.00 H new ATOM 0 HA CYS A 33 -4.988 3.289 -4.253 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.981 4.245 -1.371 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.473 4.234 -2.290 1.00 0.00 H new ATOM 425 N GLU A 34 -5.356 5.556 -5.269 1.00 0.00 N ATOM 426 CA GLU A 34 -5.656 6.904 -5.828 1.00 0.00 C ATOM 427 C GLU A 34 -7.166 7.145 -5.791 1.00 0.00 C ATOM 428 O GLU A 34 -7.902 6.658 -6.626 1.00 0.00 O ATOM 429 CB GLU A 34 -5.164 6.984 -7.274 1.00 0.00 C ATOM 430 CG GLU A 34 -5.580 5.719 -8.027 1.00 0.00 C ATOM 431 CD GLU A 34 -5.475 5.965 -9.533 1.00 0.00 C ATOM 432 OE1 GLU A 34 -4.536 6.626 -9.942 1.00 0.00 O ATOM 433 OE2 GLU A 34 -6.338 5.487 -10.253 1.00 0.00 O ATOM 0 H GLU A 34 -5.458 4.781 -5.925 1.00 0.00 H new ATOM 0 HA GLU A 34 -5.149 7.663 -5.232 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -5.581 7.864 -7.763 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -4.080 7.092 -7.295 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -4.941 4.884 -7.739 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -6.601 5.445 -7.763 1.00 0.00 H new ATOM 440 N GLN A 35 -7.634 7.889 -4.827 1.00 0.00 N ATOM 441 CA GLN A 35 -9.097 8.157 -4.737 1.00 0.00 C ATOM 442 C GLN A 35 -9.821 6.873 -4.326 1.00 0.00 C ATOM 443 O GLN A 35 -10.864 6.540 -4.853 1.00 0.00 O ATOM 444 CB GLN A 35 -9.617 8.623 -6.098 1.00 0.00 C ATOM 445 CG GLN A 35 -10.409 9.920 -5.926 1.00 0.00 C ATOM 446 CD GLN A 35 -10.489 10.653 -7.266 1.00 0.00 C ATOM 447 OE1 GLN A 35 -9.518 10.718 -7.994 1.00 0.00 O ATOM 448 NE2 GLN A 35 -11.611 11.212 -7.622 1.00 0.00 N ATOM 0 H GLN A 35 -7.067 8.323 -4.098 1.00 0.00 H new ATOM 0 HA GLN A 35 -9.281 8.934 -3.995 1.00 0.00 H new ATOM 0 HB2 GLN A 35 -8.784 8.782 -6.782 1.00 0.00 H new ATOM 0 HB3 GLN A 35 -10.250 7.854 -6.540 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -11.412 9.700 -5.560 1.00 0.00 H new ATOM 0 HG3 GLN A 35 -9.930 10.555 -5.181 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -12.425 11.157 -7.010 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -11.675 11.705 -8.513 1.00 0.00 H new ATOM 457 N CYS A 36 -9.270 6.147 -3.391 1.00 0.00 N ATOM 458 CA CYS A 36 -9.919 4.881 -2.946 1.00 0.00 C ATOM 459 C CYS A 36 -9.886 3.864 -4.088 1.00 0.00 C ATOM 460 O CYS A 36 -10.600 2.880 -4.078 1.00 0.00 O ATOM 461 CB CYS A 36 -11.373 5.156 -2.549 1.00 0.00 C ATOM 462 SG CYS A 36 -11.428 6.482 -1.318 1.00 0.00 S ATOM 0 H CYS A 36 -8.397 6.377 -2.916 1.00 0.00 H new ATOM 0 HA CYS A 36 -9.381 4.483 -2.086 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -11.953 5.438 -3.428 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -11.827 4.252 -2.144 1.00 0.00 H new ATOM 467 N LYS A 37 -9.060 4.091 -5.074 1.00 0.00 N ATOM 468 CA LYS A 37 -8.979 3.135 -6.215 1.00 0.00 C ATOM 469 C LYS A 37 -7.568 2.548 -6.286 1.00 0.00 C ATOM 470 O LYS A 37 -6.613 3.148 -5.836 1.00 0.00 O ATOM 471 CB LYS A 37 -9.291 3.870 -7.520 1.00 0.00 C ATOM 472 CG LYS A 37 -10.740 3.599 -7.927 1.00 0.00 C ATOM 473 CD LYS A 37 -11.205 4.679 -8.906 1.00 0.00 C ATOM 474 CE LYS A 37 -12.733 4.682 -8.976 1.00 0.00 C ATOM 475 NZ LYS A 37 -13.209 6.038 -9.371 1.00 0.00 N ATOM 0 H LYS A 37 -8.438 4.897 -5.138 1.00 0.00 H new ATOM 0 HA LYS A 37 -9.702 2.332 -6.069 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -9.132 4.941 -7.393 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -8.613 3.539 -8.307 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -10.821 2.615 -8.389 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -11.381 3.591 -7.046 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -10.843 5.656 -8.585 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -10.786 4.493 -9.895 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -13.076 3.940 -9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -13.153 4.405 -8.009 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -14.248 6.041 -9.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -12.893 6.736 -8.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -12.819 6.285 -10.303 1.00 0.00 H new ATOM 489 N PHE A 38 -7.427 1.379 -6.850 1.00 0.00 N ATOM 490 CA PHE A 38 -6.076 0.756 -6.947 1.00 0.00 C ATOM 491 C PHE A 38 -5.215 1.548 -7.930 1.00 0.00 C ATOM 492 O PHE A 38 -5.468 1.562 -9.118 1.00 0.00 O ATOM 493 CB PHE A 38 -6.207 -0.683 -7.454 1.00 0.00 C ATOM 494 CG PHE A 38 -6.603 -1.603 -6.320 1.00 0.00 C ATOM 495 CD1 PHE A 38 -7.122 -1.078 -5.129 1.00 0.00 C ATOM 496 CD2 PHE A 38 -6.452 -2.987 -6.466 1.00 0.00 C ATOM 497 CE1 PHE A 38 -7.488 -1.938 -4.086 1.00 0.00 C ATOM 498 CE2 PHE A 38 -6.817 -3.846 -5.422 1.00 0.00 C ATOM 499 CZ PHE A 38 -7.335 -3.321 -4.233 1.00 0.00 C ATOM 0 H PHE A 38 -8.188 0.829 -7.248 1.00 0.00 H new ATOM 0 HA PHE A 38 -5.612 0.760 -5.961 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -6.953 -0.730 -8.247 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -5.261 -1.012 -7.885 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -7.240 -0.010 -5.015 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -6.054 -3.393 -7.384 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -7.888 -1.534 -3.168 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -6.699 -4.914 -5.535 1.00 0.00 H new ATOM 0 HZ PHE A 38 -7.617 -3.984 -3.428 1.00 0.00 H new ATOM 509 N SER A 39 -4.192 2.199 -7.453 1.00 0.00 N ATOM 510 CA SER A 39 -3.318 2.971 -8.376 1.00 0.00 C ATOM 511 C SER A 39 -2.824 2.033 -9.478 1.00 0.00 C ATOM 512 O SER A 39 -3.209 0.884 -9.540 1.00 0.00 O ATOM 513 CB SER A 39 -2.123 3.532 -7.602 1.00 0.00 C ATOM 514 OG SER A 39 -1.502 2.483 -6.871 1.00 0.00 O ATOM 0 H SER A 39 -3.925 2.230 -6.469 1.00 0.00 H new ATOM 0 HA SER A 39 -3.876 3.799 -8.814 1.00 0.00 H new ATOM 0 HB2 SER A 39 -1.409 3.983 -8.291 1.00 0.00 H new ATOM 0 HB3 SER A 39 -2.452 4.319 -6.923 1.00 0.00 H new ATOM 0 HG SER A 39 -2.147 2.095 -6.243 1.00 0.00 H new ATOM 520 N ARG A 40 -1.977 2.504 -10.347 1.00 0.00 N ATOM 521 CA ARG A 40 -1.474 1.618 -11.433 1.00 0.00 C ATOM 522 C ARG A 40 -0.022 1.240 -11.141 1.00 0.00 C ATOM 523 O ARG A 40 0.693 1.960 -10.473 1.00 0.00 O ATOM 524 CB ARG A 40 -1.553 2.351 -12.774 1.00 0.00 C ATOM 525 CG ARG A 40 -2.947 2.163 -13.379 1.00 0.00 C ATOM 526 CD ARG A 40 -3.608 3.528 -13.572 1.00 0.00 C ATOM 527 NE ARG A 40 -3.116 4.144 -14.838 1.00 0.00 N ATOM 528 CZ ARG A 40 -2.766 5.400 -14.857 1.00 0.00 C ATOM 529 NH1 ARG A 40 -2.031 5.886 -13.894 1.00 0.00 N ATOM 530 NH2 ARG A 40 -3.148 6.170 -15.839 1.00 0.00 N ATOM 0 H ARG A 40 -1.613 3.457 -10.354 1.00 0.00 H new ATOM 0 HA ARG A 40 -2.085 0.717 -11.481 1.00 0.00 H new ATOM 0 HB2 ARG A 40 -1.346 3.412 -12.633 1.00 0.00 H new ATOM 0 HB3 ARG A 40 -0.794 1.966 -13.456 1.00 0.00 H new ATOM 0 HG2 ARG A 40 -2.873 1.645 -14.335 1.00 0.00 H new ATOM 0 HG3 ARG A 40 -3.558 1.541 -12.725 1.00 0.00 H new ATOM 0 HD2 ARG A 40 -4.692 3.418 -13.606 1.00 0.00 H new ATOM 0 HD3 ARG A 40 -3.380 4.177 -12.727 1.00 0.00 H new ATOM 0 HE ARG A 40 -3.053 3.584 -15.688 1.00 0.00 H new ATOM 0 HH11 ARG A 40 -1.731 5.283 -13.128 1.00 0.00 H new ATOM 0 HH12 ARG A 40 -1.757 6.868 -13.908 1.00 0.00 H new ATOM 0 HH21 ARG A 40 -3.721 5.789 -16.592 1.00 0.00 H new ATOM 0 HH22 ARG A 40 -2.874 7.152 -15.853 1.00 0.00 H new ATOM 544 N ALA A 41 0.422 0.116 -11.635 1.00 0.00 N ATOM 545 CA ALA A 41 1.830 -0.299 -11.381 1.00 0.00 C ATOM 546 C ALA A 41 2.753 0.880 -11.668 1.00 0.00 C ATOM 547 O ALA A 41 2.322 1.920 -12.126 1.00 0.00 O ATOM 548 CB ALA A 41 2.190 -1.472 -12.292 1.00 0.00 C ATOM 0 H ALA A 41 -0.128 -0.530 -12.201 1.00 0.00 H new ATOM 0 HA ALA A 41 1.943 -0.608 -10.342 1.00 0.00 H new ATOM 0 HB1 ALA A 41 3.220 -1.775 -12.105 1.00 0.00 H new ATOM 0 HB2 ALA A 41 1.523 -2.309 -12.088 1.00 0.00 H new ATOM 0 HB3 ALA A 41 2.084 -1.170 -13.334 1.00 0.00 H new ATOM 554 N GLY A 42 4.018 0.743 -11.392 1.00 0.00 N ATOM 555 CA GLY A 42 4.940 1.880 -11.641 1.00 0.00 C ATOM 556 C GLY A 42 4.633 2.971 -10.617 1.00 0.00 C ATOM 557 O GLY A 42 4.867 4.141 -10.849 1.00 0.00 O ATOM 0 H GLY A 42 4.449 -0.098 -11.009 1.00 0.00 H new ATOM 0 HA2 GLY A 42 5.977 1.556 -11.553 1.00 0.00 H new ATOM 0 HA3 GLY A 42 4.810 2.261 -12.654 1.00 0.00 H new ATOM 561 N LYS A 43 4.092 2.597 -9.486 1.00 0.00 N ATOM 562 CA LYS A 43 3.755 3.618 -8.453 1.00 0.00 C ATOM 563 C LYS A 43 4.743 3.528 -7.290 1.00 0.00 C ATOM 564 O LYS A 43 4.768 2.561 -6.555 1.00 0.00 O ATOM 565 CB LYS A 43 2.336 3.372 -7.939 1.00 0.00 C ATOM 566 CG LYS A 43 2.044 4.315 -6.769 1.00 0.00 C ATOM 567 CD LYS A 43 2.185 5.766 -7.234 1.00 0.00 C ATOM 568 CE LYS A 43 0.980 6.577 -6.752 1.00 0.00 C ATOM 569 NZ LYS A 43 1.261 7.129 -5.397 1.00 0.00 N ATOM 0 H LYS A 43 3.870 1.633 -9.235 1.00 0.00 H new ATOM 0 HA LYS A 43 3.816 4.612 -8.897 1.00 0.00 H new ATOM 0 HB2 LYS A 43 1.615 3.535 -8.740 1.00 0.00 H new ATOM 0 HB3 LYS A 43 2.228 2.335 -7.620 1.00 0.00 H new ATOM 0 HG2 LYS A 43 1.037 4.140 -6.390 1.00 0.00 H new ATOM 0 HG3 LYS A 43 2.733 4.117 -5.948 1.00 0.00 H new ATOM 0 HD2 LYS A 43 3.107 6.196 -6.842 1.00 0.00 H new ATOM 0 HD3 LYS A 43 2.252 5.806 -8.321 1.00 0.00 H new ATOM 0 HE2 LYS A 43 0.771 7.388 -7.450 1.00 0.00 H new ATOM 0 HE3 LYS A 43 0.092 5.946 -6.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 0.442 7.680 -5.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 1.440 6.348 -4.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 2.098 7.745 -5.440 1.00 0.00 H new ATOM 583 N ILE A 44 5.554 4.535 -7.111 1.00 0.00 N ATOM 584 CA ILE A 44 6.535 4.516 -5.992 1.00 0.00 C ATOM 585 C ILE A 44 5.778 4.671 -4.666 1.00 0.00 C ATOM 586 O ILE A 44 5.059 5.628 -4.461 1.00 0.00 O ATOM 587 CB ILE A 44 7.544 5.662 -6.185 1.00 0.00 C ATOM 588 CG1 ILE A 44 8.897 5.257 -5.593 1.00 0.00 C ATOM 589 CG2 ILE A 44 7.051 6.941 -5.499 1.00 0.00 C ATOM 590 CD1 ILE A 44 8.765 5.085 -4.081 1.00 0.00 C ATOM 0 H ILE A 44 5.578 5.372 -7.694 1.00 0.00 H new ATOM 0 HA ILE A 44 7.081 3.573 -5.977 1.00 0.00 H new ATOM 0 HB ILE A 44 7.648 5.856 -7.252 1.00 0.00 H new ATOM 0 HG12 ILE A 44 9.240 4.327 -6.046 1.00 0.00 H new ATOM 0 HG13 ILE A 44 9.646 6.016 -5.819 1.00 0.00 H new ATOM 0 HG21 ILE A 44 7.780 7.738 -5.648 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.094 7.239 -5.929 1.00 0.00 H new ATOM 0 HG23 ILE A 44 6.928 6.757 -4.432 1.00 0.00 H new ATOM 0 HD11 ILE A 44 9.729 4.797 -3.662 1.00 0.00 H new ATOM 0 HD12 ILE A 44 8.442 6.025 -3.635 1.00 0.00 H new ATOM 0 HD13 ILE A 44 8.030 4.310 -3.866 1.00 0.00 H new ATOM 602 N CYS A 45 5.925 3.733 -3.773 1.00 0.00 N ATOM 603 CA CYS A 45 5.204 3.825 -2.468 1.00 0.00 C ATOM 604 C CYS A 45 6.206 4.022 -1.328 1.00 0.00 C ATOM 605 O CYS A 45 5.853 4.451 -0.248 1.00 0.00 O ATOM 606 CB CYS A 45 4.403 2.544 -2.235 1.00 0.00 C ATOM 607 SG CYS A 45 5.382 1.110 -2.741 1.00 0.00 S ATOM 0 H CYS A 45 6.512 2.907 -3.888 1.00 0.00 H new ATOM 0 HA CYS A 45 4.526 4.678 -2.494 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.134 2.459 -1.182 1.00 0.00 H new ATOM 0 HB3 CYS A 45 3.472 2.578 -2.801 1.00 0.00 H new ATOM 612 N ARG A 46 7.453 3.719 -1.559 1.00 0.00 N ATOM 613 CA ARG A 46 8.473 3.896 -0.485 1.00 0.00 C ATOM 614 C ARG A 46 9.793 4.354 -1.108 1.00 0.00 C ATOM 615 O ARG A 46 10.138 3.971 -2.209 1.00 0.00 O ATOM 616 CB ARG A 46 8.683 2.569 0.247 1.00 0.00 C ATOM 617 CG ARG A 46 7.333 1.879 0.448 1.00 0.00 C ATOM 618 CD ARG A 46 6.548 2.600 1.546 1.00 0.00 C ATOM 619 NE ARG A 46 6.967 2.081 2.878 1.00 0.00 N ATOM 620 CZ ARG A 46 6.317 1.092 3.427 1.00 0.00 C ATOM 621 NH1 ARG A 46 6.609 -0.138 3.106 1.00 0.00 N ATOM 622 NH2 ARG A 46 5.376 1.333 4.297 1.00 0.00 N ATOM 0 H ARG A 46 7.811 3.357 -2.443 1.00 0.00 H new ATOM 0 HA ARG A 46 8.127 4.647 0.225 1.00 0.00 H new ATOM 0 HB2 ARG A 46 9.350 1.926 -0.327 1.00 0.00 H new ATOM 0 HB3 ARG A 46 9.161 2.745 1.211 1.00 0.00 H new ATOM 0 HG2 ARG A 46 6.767 1.887 -0.483 1.00 0.00 H new ATOM 0 HG3 ARG A 46 7.484 0.834 0.721 1.00 0.00 H new ATOM 0 HD2 ARG A 46 6.726 3.674 1.490 1.00 0.00 H new ATOM 0 HD3 ARG A 46 5.478 2.446 1.404 1.00 0.00 H new ATOM 0 HE ARG A 46 7.762 2.499 3.361 1.00 0.00 H new ATOM 0 HH11 ARG A 46 7.345 -0.326 2.426 1.00 0.00 H new ATOM 0 HH12 ARG A 46 6.101 -0.911 3.535 1.00 0.00 H new ATOM 0 HH21 ARG A 46 5.148 2.295 4.548 1.00 0.00 H new ATOM 0 HH22 ARG A 46 4.868 0.560 4.726 1.00 0.00 H new ATOM 636 N ILE A 47 10.533 5.175 -0.413 1.00 0.00 N ATOM 637 CA ILE A 47 11.826 5.662 -0.969 1.00 0.00 C ATOM 638 C ILE A 47 12.985 5.195 -0.074 1.00 0.00 C ATOM 639 O ILE A 47 12.927 5.341 1.131 1.00 0.00 O ATOM 640 CB ILE A 47 11.804 7.192 -1.021 1.00 0.00 C ATOM 641 CG1 ILE A 47 12.930 7.687 -1.928 1.00 0.00 C ATOM 642 CG2 ILE A 47 11.998 7.761 0.387 1.00 0.00 C ATOM 643 CD1 ILE A 47 12.566 9.063 -2.485 1.00 0.00 C ATOM 0 H ILE A 47 10.298 5.529 0.514 1.00 0.00 H new ATOM 0 HA ILE A 47 11.966 5.261 -1.973 1.00 0.00 H new ATOM 0 HB ILE A 47 10.844 7.524 -1.415 1.00 0.00 H new ATOM 0 HG12 ILE A 47 13.864 7.744 -1.369 1.00 0.00 H new ATOM 0 HG13 ILE A 47 13.090 6.983 -2.744 1.00 0.00 H new ATOM 0 HG21 ILE A 47 11.982 8.850 0.345 1.00 0.00 H new ATOM 0 HG22 ILE A 47 11.194 7.411 1.035 1.00 0.00 H new ATOM 0 HG23 ILE A 47 12.956 7.428 0.785 1.00 0.00 H new ATOM 0 HD11 ILE A 47 13.368 9.417 -3.132 1.00 0.00 H new ATOM 0 HD12 ILE A 47 11.642 8.990 -3.059 1.00 0.00 H new ATOM 0 HD13 ILE A 47 12.428 9.764 -1.662 1.00 0.00 H new ATOM 655 N PRO A 48 14.007 4.650 -0.690 1.00 0.00 N ATOM 656 CA PRO A 48 15.195 4.158 0.028 1.00 0.00 C ATOM 657 C PRO A 48 16.133 5.322 0.359 1.00 0.00 C ATOM 658 O PRO A 48 16.196 6.302 -0.357 1.00 0.00 O ATOM 659 CB PRO A 48 15.851 3.208 -0.978 1.00 0.00 C ATOM 660 CG PRO A 48 15.350 3.639 -2.377 1.00 0.00 C ATOM 661 CD PRO A 48 14.071 4.469 -2.153 1.00 0.00 C ATOM 0 HA PRO A 48 14.956 3.674 0.975 1.00 0.00 H new ATOM 0 HB2 PRO A 48 16.938 3.270 -0.919 1.00 0.00 H new ATOM 0 HB3 PRO A 48 15.579 2.173 -0.770 1.00 0.00 H new ATOM 0 HG2 PRO A 48 16.107 4.227 -2.895 1.00 0.00 H new ATOM 0 HG3 PRO A 48 15.142 2.768 -2.999 1.00 0.00 H new ATOM 0 HD2 PRO A 48 14.122 5.427 -2.671 1.00 0.00 H new ATOM 0 HD3 PRO A 48 13.189 3.950 -2.529 1.00 0.00 H new ATOM 669 N ARG A 49 16.867 5.222 1.433 1.00 0.00 N ATOM 670 CA ARG A 49 17.802 6.324 1.799 1.00 0.00 C ATOM 671 C ARG A 49 19.191 5.744 2.076 1.00 0.00 C ATOM 672 O ARG A 49 19.433 5.149 3.108 1.00 0.00 O ATOM 673 CB ARG A 49 17.290 7.040 3.050 1.00 0.00 C ATOM 674 CG ARG A 49 17.992 8.394 3.184 1.00 0.00 C ATOM 675 CD ARG A 49 17.021 9.423 3.767 1.00 0.00 C ATOM 676 NE ARG A 49 17.658 10.771 3.751 1.00 0.00 N ATOM 677 CZ ARG A 49 16.937 11.838 3.967 1.00 0.00 C ATOM 678 NH1 ARG A 49 15.833 11.753 4.656 1.00 0.00 N ATOM 679 NH2 ARG A 49 17.324 12.993 3.494 1.00 0.00 N ATOM 0 H ARG A 49 16.860 4.427 2.072 1.00 0.00 H new ATOM 0 HA ARG A 49 17.861 7.035 0.975 1.00 0.00 H new ATOM 0 HB2 ARG A 49 16.211 7.182 2.985 1.00 0.00 H new ATOM 0 HB3 ARG A 49 17.479 6.431 3.934 1.00 0.00 H new ATOM 0 HG2 ARG A 49 18.866 8.299 3.828 1.00 0.00 H new ATOM 0 HG3 ARG A 49 18.349 8.728 2.210 1.00 0.00 H new ATOM 0 HD2 ARG A 49 16.098 9.438 3.187 1.00 0.00 H new ATOM 0 HD3 ARG A 49 16.752 9.148 4.787 1.00 0.00 H new ATOM 0 HE ARG A 49 18.658 10.860 3.571 1.00 0.00 H new ATOM 0 HH11 ARG A 49 15.532 10.852 5.027 1.00 0.00 H new ATOM 0 HH12 ARG A 49 15.271 12.588 4.824 1.00 0.00 H new ATOM 0 HH21 ARG A 49 18.188 13.060 2.957 1.00 0.00 H new ATOM 0 HH22 ARG A 49 16.762 13.827 3.662 1.00 0.00 H new ATOM 693 N GLY A 50 20.105 5.910 1.160 1.00 0.00 N ATOM 694 CA GLY A 50 21.477 5.367 1.369 1.00 0.00 C ATOM 695 C GLY A 50 21.844 4.445 0.204 1.00 0.00 C ATOM 696 O GLY A 50 22.665 4.778 -0.627 1.00 0.00 O ATOM 0 H GLY A 50 19.961 6.398 0.276 1.00 0.00 H new ATOM 0 HA2 GLY A 50 22.196 6.183 1.441 1.00 0.00 H new ATOM 0 HA3 GLY A 50 21.523 4.818 2.310 1.00 0.00 H new ATOM 700 N GLU A 51 21.242 3.289 0.137 1.00 0.00 N ATOM 701 CA GLU A 51 21.558 2.348 -0.976 1.00 0.00 C ATOM 702 C GLU A 51 20.503 1.241 -1.026 1.00 0.00 C ATOM 703 O GLU A 51 20.776 0.094 -0.732 1.00 0.00 O ATOM 704 CB GLU A 51 22.941 1.726 -0.749 1.00 0.00 C ATOM 705 CG GLU A 51 23.240 1.662 0.751 1.00 0.00 C ATOM 706 CD GLU A 51 24.026 0.388 1.063 1.00 0.00 C ATOM 707 OE1 GLU A 51 23.524 -0.684 0.768 1.00 0.00 O ATOM 708 OE2 GLU A 51 25.119 0.506 1.595 1.00 0.00 O ATOM 0 H GLU A 51 20.546 2.955 0.804 1.00 0.00 H new ATOM 0 HA GLU A 51 21.557 2.894 -1.920 1.00 0.00 H new ATOM 0 HB2 GLU A 51 22.975 0.725 -1.179 1.00 0.00 H new ATOM 0 HB3 GLU A 51 23.704 2.317 -1.256 1.00 0.00 H new ATOM 0 HG2 GLU A 51 23.812 2.538 1.056 1.00 0.00 H new ATOM 0 HG3 GLU A 51 22.310 1.676 1.319 1.00 0.00 H new ATOM 715 N MET A 52 19.299 1.576 -1.401 1.00 0.00 N ATOM 716 CA MET A 52 18.225 0.546 -1.476 1.00 0.00 C ATOM 717 C MET A 52 17.364 0.805 -2.715 1.00 0.00 C ATOM 718 O MET A 52 17.353 1.902 -3.239 1.00 0.00 O ATOM 719 CB MET A 52 17.351 0.626 -0.220 1.00 0.00 C ATOM 720 CG MET A 52 17.973 -0.222 0.892 1.00 0.00 C ATOM 721 SD MET A 52 16.820 -1.535 1.364 1.00 0.00 S ATOM 722 CE MET A 52 15.522 -0.469 2.039 1.00 0.00 C ATOM 0 H MET A 52 19.012 2.520 -1.659 1.00 0.00 H new ATOM 0 HA MET A 52 18.673 -0.446 -1.542 1.00 0.00 H new ATOM 0 HB2 MET A 52 17.260 1.662 0.107 1.00 0.00 H new ATOM 0 HB3 MET A 52 16.344 0.272 -0.442 1.00 0.00 H new ATOM 0 HG2 MET A 52 18.914 -0.654 0.552 1.00 0.00 H new ATOM 0 HG3 MET A 52 18.203 0.403 1.755 1.00 0.00 H new ATOM 0 HE1 MET A 52 15.003 -0.992 2.842 1.00 0.00 H new ATOM 0 HE2 MET A 52 15.969 0.445 2.431 1.00 0.00 H new ATOM 0 HE3 MET A 52 14.812 -0.217 1.251 1.00 0.00 H new ATOM 732 N PRO A 53 16.667 -0.213 -3.147 1.00 0.00 N ATOM 733 CA PRO A 53 15.790 -0.128 -4.325 1.00 0.00 C ATOM 734 C PRO A 53 14.489 0.596 -3.968 1.00 0.00 C ATOM 735 O PRO A 53 14.066 0.606 -2.830 1.00 0.00 O ATOM 736 CB PRO A 53 15.526 -1.592 -4.685 1.00 0.00 C ATOM 737 CG PRO A 53 15.787 -2.412 -3.399 1.00 0.00 C ATOM 738 CD PRO A 53 16.686 -1.541 -2.498 1.00 0.00 C ATOM 0 HA PRO A 53 16.230 0.431 -5.150 1.00 0.00 H new ATOM 0 HB2 PRO A 53 14.501 -1.728 -5.031 1.00 0.00 H new ATOM 0 HB3 PRO A 53 16.181 -1.918 -5.493 1.00 0.00 H new ATOM 0 HG2 PRO A 53 14.851 -2.653 -2.896 1.00 0.00 H new ATOM 0 HG3 PRO A 53 16.274 -3.358 -3.635 1.00 0.00 H new ATOM 0 HD2 PRO A 53 16.302 -1.492 -1.479 1.00 0.00 H new ATOM 0 HD3 PRO A 53 17.698 -1.941 -2.438 1.00 0.00 H new ATOM 746 N ASP A 54 13.854 1.208 -4.929 1.00 0.00 N ATOM 747 CA ASP A 54 12.589 1.934 -4.638 1.00 0.00 C ATOM 748 C ASP A 54 11.438 0.936 -4.510 1.00 0.00 C ATOM 749 O ASP A 54 11.581 -0.236 -4.799 1.00 0.00 O ATOM 750 CB ASP A 54 12.291 2.917 -5.772 1.00 0.00 C ATOM 751 CG ASP A 54 13.232 4.118 -5.665 1.00 0.00 C ATOM 752 OD1 ASP A 54 13.061 4.899 -4.744 1.00 0.00 O ATOM 753 OD2 ASP A 54 14.108 4.235 -6.506 1.00 0.00 O ATOM 0 H ASP A 54 14.157 1.236 -5.902 1.00 0.00 H new ATOM 0 HA ASP A 54 12.696 2.481 -3.701 1.00 0.00 H new ATOM 0 HB2 ASP A 54 12.419 2.426 -6.737 1.00 0.00 H new ATOM 0 HB3 ASP A 54 11.254 3.248 -5.718 1.00 0.00 H new ATOM 758 N ASP A 55 10.296 1.395 -4.078 1.00 0.00 N ATOM 759 CA ASP A 55 9.132 0.482 -3.928 1.00 0.00 C ATOM 760 C ASP A 55 8.048 0.882 -4.933 1.00 0.00 C ATOM 761 O ASP A 55 7.391 1.893 -4.786 1.00 0.00 O ATOM 762 CB ASP A 55 8.590 0.584 -2.503 1.00 0.00 C ATOM 763 CG ASP A 55 7.963 -0.750 -2.100 1.00 0.00 C ATOM 764 OD1 ASP A 55 7.656 -1.529 -2.988 1.00 0.00 O ATOM 765 OD2 ASP A 55 7.801 -0.972 -0.912 1.00 0.00 O ATOM 0 H ASP A 55 10.120 2.367 -3.822 1.00 0.00 H new ATOM 0 HA ASP A 55 9.437 -0.547 -4.120 1.00 0.00 H new ATOM 0 HB2 ASP A 55 9.394 0.843 -1.814 1.00 0.00 H new ATOM 0 HB3 ASP A 55 7.848 1.380 -2.441 1.00 0.00 H new ATOM 770 N ARG A 56 7.872 0.098 -5.960 1.00 0.00 N ATOM 771 CA ARG A 56 6.853 0.421 -6.998 1.00 0.00 C ATOM 772 C ARG A 56 5.628 -0.476 -6.830 1.00 0.00 C ATOM 773 O ARG A 56 5.713 -1.684 -6.927 1.00 0.00 O ATOM 774 CB ARG A 56 7.473 0.179 -8.373 1.00 0.00 C ATOM 775 CG ARG A 56 6.751 1.025 -9.412 1.00 0.00 C ATOM 776 CD ARG A 56 7.668 2.157 -9.881 1.00 0.00 C ATOM 777 NE ARG A 56 8.981 1.592 -10.300 1.00 0.00 N ATOM 778 CZ ARG A 56 10.091 2.141 -9.885 1.00 0.00 C ATOM 779 NH1 ARG A 56 10.287 3.421 -10.051 1.00 0.00 N ATOM 780 NH2 ARG A 56 11.003 1.410 -9.305 1.00 0.00 N ATOM 0 H ARG A 56 8.396 -0.761 -6.126 1.00 0.00 H new ATOM 0 HA ARG A 56 6.542 1.461 -6.897 1.00 0.00 H new ATOM 0 HB2 ARG A 56 8.533 0.432 -8.355 1.00 0.00 H new ATOM 0 HB3 ARG A 56 7.402 -0.877 -8.635 1.00 0.00 H new ATOM 0 HG2 ARG A 56 6.458 0.406 -10.260 1.00 0.00 H new ATOM 0 HG3 ARG A 56 5.836 1.437 -8.987 1.00 0.00 H new ATOM 0 HD2 ARG A 56 7.208 2.691 -10.712 1.00 0.00 H new ATOM 0 HD3 ARG A 56 7.811 2.880 -9.078 1.00 0.00 H new ATOM 0 HE ARG A 56 9.013 0.776 -10.911 1.00 0.00 H new ATOM 0 HH11 ARG A 56 9.573 3.992 -10.505 1.00 0.00 H new ATOM 0 HH12 ARG A 56 11.154 3.850 -9.727 1.00 0.00 H new ATOM 0 HH21 ARG A 56 10.849 0.410 -9.176 1.00 0.00 H new ATOM 0 HH22 ARG A 56 11.870 1.839 -8.981 1.00 0.00 H new ATOM 794 N CYS A 57 4.483 0.105 -6.596 1.00 0.00 N ATOM 795 CA CYS A 57 3.257 -0.722 -6.444 1.00 0.00 C ATOM 796 C CYS A 57 2.966 -1.401 -7.778 1.00 0.00 C ATOM 797 O CYS A 57 3.305 -0.884 -8.827 1.00 0.00 O ATOM 798 CB CYS A 57 2.069 0.161 -6.059 1.00 0.00 C ATOM 799 SG CYS A 57 2.573 1.336 -4.780 1.00 0.00 S ATOM 0 H CYS A 57 4.346 1.112 -6.504 1.00 0.00 H new ATOM 0 HA CYS A 57 3.411 -1.465 -5.661 1.00 0.00 H new ATOM 0 HB2 CYS A 57 1.703 0.697 -6.935 1.00 0.00 H new ATOM 0 HB3 CYS A 57 1.247 -0.456 -5.696 1.00 0.00 H new ATOM 804 N THR A 58 2.343 -2.548 -7.747 1.00 0.00 N ATOM 805 CA THR A 58 2.031 -3.262 -9.016 1.00 0.00 C ATOM 806 C THR A 58 0.733 -2.711 -9.606 1.00 0.00 C ATOM 807 O THR A 58 0.181 -3.263 -10.538 1.00 0.00 O ATOM 808 CB THR A 58 1.867 -4.760 -8.738 1.00 0.00 C ATOM 809 OG1 THR A 58 0.511 -5.034 -8.415 1.00 0.00 O ATOM 810 CG2 THR A 58 2.766 -5.170 -7.571 1.00 0.00 C ATOM 0 H THR A 58 2.037 -3.021 -6.897 1.00 0.00 H new ATOM 0 HA THR A 58 2.847 -3.112 -9.723 1.00 0.00 H new ATOM 0 HB THR A 58 2.152 -5.326 -9.625 1.00 0.00 H new ATOM 0 HG1 THR A 58 0.386 -4.966 -7.445 1.00 0.00 H new ATOM 0 HG21 THR A 58 2.646 -6.236 -7.377 1.00 0.00 H new ATOM 0 HG22 THR A 58 3.806 -4.961 -7.822 1.00 0.00 H new ATOM 0 HG23 THR A 58 2.487 -4.605 -6.681 1.00 0.00 H new ATOM 818 N GLY A 59 0.240 -1.627 -9.074 1.00 0.00 N ATOM 819 CA GLY A 59 -1.022 -1.046 -9.611 1.00 0.00 C ATOM 820 C GLY A 59 -2.219 -1.749 -8.969 1.00 0.00 C ATOM 821 O GLY A 59 -3.075 -1.124 -8.375 1.00 0.00 O ATOM 0 H GLY A 59 0.655 -1.120 -8.293 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -1.060 0.023 -9.403 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -1.056 -1.162 -10.694 1.00 0.00 H new ATOM 825 N GLN A 60 -2.286 -3.047 -9.081 1.00 0.00 N ATOM 826 CA GLN A 60 -3.427 -3.788 -8.476 1.00 0.00 C ATOM 827 C GLN A 60 -3.227 -3.884 -6.962 1.00 0.00 C ATOM 828 O GLN A 60 -4.054 -4.417 -6.250 1.00 0.00 O ATOM 829 CB GLN A 60 -3.492 -5.197 -9.070 1.00 0.00 C ATOM 830 CG GLN A 60 -3.647 -5.106 -10.589 1.00 0.00 C ATOM 831 CD GLN A 60 -4.349 -6.363 -11.104 1.00 0.00 C ATOM 832 OE1 GLN A 60 -3.818 -7.072 -11.935 1.00 0.00 O ATOM 833 NE2 GLN A 60 -5.532 -6.670 -10.644 1.00 0.00 N ATOM 0 H GLN A 60 -1.600 -3.626 -9.565 1.00 0.00 H new ATOM 0 HA GLN A 60 -4.357 -3.260 -8.688 1.00 0.00 H new ATOM 0 HB2 GLN A 60 -2.587 -5.751 -8.819 1.00 0.00 H new ATOM 0 HB3 GLN A 60 -4.331 -5.745 -8.641 1.00 0.00 H new ATOM 0 HG2 GLN A 60 -4.223 -4.220 -10.854 1.00 0.00 H new ATOM 0 HG3 GLN A 60 -2.669 -5.003 -11.060 1.00 0.00 H new ATOM 0 HE21 GLN A 60 -5.978 -6.075 -9.946 1.00 0.00 H new ATOM 0 HE22 GLN A 60 -6.010 -7.505 -10.983 1.00 0.00 H new ATOM 842 N SER A 61 -2.133 -3.372 -6.465 1.00 0.00 N ATOM 843 CA SER A 61 -1.884 -3.438 -4.998 1.00 0.00 C ATOM 844 C SER A 61 -2.185 -2.078 -4.362 1.00 0.00 C ATOM 845 O SER A 61 -1.549 -1.088 -4.662 1.00 0.00 O ATOM 846 CB SER A 61 -0.420 -3.803 -4.750 1.00 0.00 C ATOM 847 OG SER A 61 -0.036 -4.833 -5.652 1.00 0.00 O ATOM 0 H SER A 61 -1.404 -2.912 -7.010 1.00 0.00 H new ATOM 0 HA SER A 61 -2.531 -4.194 -4.554 1.00 0.00 H new ATOM 0 HB2 SER A 61 0.214 -2.927 -4.888 1.00 0.00 H new ATOM 0 HB3 SER A 61 -0.285 -4.135 -3.721 1.00 0.00 H new ATOM 0 HG SER A 61 0.844 -5.180 -5.397 1.00 0.00 H new ATOM 853 N ALA A 62 -3.148 -2.025 -3.482 1.00 0.00 N ATOM 854 CA ALA A 62 -3.485 -0.731 -2.824 1.00 0.00 C ATOM 855 C ALA A 62 -2.378 -0.367 -1.834 1.00 0.00 C ATOM 856 O ALA A 62 -1.776 0.685 -1.920 1.00 0.00 O ATOM 857 CB ALA A 62 -4.814 -0.867 -2.079 1.00 0.00 C ATOM 0 H ALA A 62 -3.715 -2.821 -3.191 1.00 0.00 H new ATOM 0 HA ALA A 62 -3.573 0.051 -3.578 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -5.060 0.080 -1.598 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -5.602 -1.131 -2.785 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -4.729 -1.647 -1.322 1.00 0.00 H new ATOM 863 N ASP A 63 -2.098 -1.232 -0.897 1.00 0.00 N ATOM 864 CA ASP A 63 -1.024 -0.935 0.089 1.00 0.00 C ATOM 865 C ASP A 63 0.332 -1.239 -0.544 1.00 0.00 C ATOM 866 O ASP A 63 0.414 -1.839 -1.598 1.00 0.00 O ATOM 867 CB ASP A 63 -1.211 -1.800 1.336 1.00 0.00 C ATOM 868 CG ASP A 63 -2.582 -1.521 1.954 1.00 0.00 C ATOM 869 OD1 ASP A 63 -3.138 -0.475 1.664 1.00 0.00 O ATOM 870 OD2 ASP A 63 -3.052 -2.358 2.707 1.00 0.00 O ATOM 0 H ASP A 63 -2.567 -2.130 -0.773 1.00 0.00 H new ATOM 0 HA ASP A 63 -1.072 0.116 0.374 1.00 0.00 H new ATOM 0 HB2 ASP A 63 -1.127 -2.855 1.075 1.00 0.00 H new ATOM 0 HB3 ASP A 63 -0.425 -1.587 2.060 1.00 0.00 H new ATOM 875 N CYS A 64 1.399 -0.827 0.082 1.00 0.00 N ATOM 876 CA CYS A 64 2.742 -1.094 -0.498 1.00 0.00 C ATOM 877 C CYS A 64 3.481 -2.127 0.348 1.00 0.00 C ATOM 878 O CYS A 64 3.634 -1.959 1.542 1.00 0.00 O ATOM 879 CB CYS A 64 3.547 0.203 -0.548 1.00 0.00 C ATOM 880 SG CYS A 64 5.201 -0.151 -1.181 1.00 0.00 S ATOM 0 H CYS A 64 1.398 -0.319 0.967 1.00 0.00 H new ATOM 0 HA CYS A 64 2.622 -1.484 -1.509 1.00 0.00 H new ATOM 0 HB2 CYS A 64 3.048 0.931 -1.187 1.00 0.00 H new ATOM 0 HB3 CYS A 64 3.612 0.644 0.447 1.00 0.00 H new ATOM 885 N PRO A 65 3.921 -3.171 -0.307 1.00 0.00 N ATOM 886 CA PRO A 65 4.654 -4.262 0.342 1.00 0.00 C ATOM 887 C PRO A 65 6.117 -3.861 0.568 1.00 0.00 C ATOM 888 O PRO A 65 6.447 -2.694 0.629 1.00 0.00 O ATOM 889 CB PRO A 65 4.545 -5.405 -0.668 1.00 0.00 C ATOM 890 CG PRO A 65 4.258 -4.767 -2.042 1.00 0.00 C ATOM 891 CD PRO A 65 3.723 -3.359 -1.763 1.00 0.00 C ATOM 0 HA PRO A 65 4.261 -4.527 1.324 1.00 0.00 H new ATOM 0 HB2 PRO A 65 5.468 -5.983 -0.697 1.00 0.00 H new ATOM 0 HB3 PRO A 65 3.747 -6.092 -0.388 1.00 0.00 H new ATOM 0 HG2 PRO A 65 5.163 -4.725 -2.647 1.00 0.00 H new ATOM 0 HG3 PRO A 65 3.529 -5.356 -2.599 1.00 0.00 H new ATOM 0 HD2 PRO A 65 4.264 -2.607 -2.338 1.00 0.00 H new ATOM 0 HD3 PRO A 65 2.671 -3.272 -2.035 1.00 0.00 H new ATOM 899 N ARG A 66 6.996 -4.820 0.690 1.00 0.00 N ATOM 900 CA ARG A 66 8.434 -4.489 0.909 1.00 0.00 C ATOM 901 C ARG A 66 9.267 -5.027 -0.257 1.00 0.00 C ATOM 902 O ARG A 66 8.778 -5.757 -1.096 1.00 0.00 O ATOM 903 CB ARG A 66 8.920 -5.113 2.221 1.00 0.00 C ATOM 904 CG ARG A 66 8.556 -6.600 2.260 1.00 0.00 C ATOM 905 CD ARG A 66 8.711 -7.124 3.688 1.00 0.00 C ATOM 906 NE ARG A 66 7.364 -7.409 4.261 1.00 0.00 N ATOM 907 CZ ARG A 66 6.742 -8.512 3.949 1.00 0.00 C ATOM 908 NH1 ARG A 66 7.222 -9.663 4.331 1.00 0.00 N ATOM 909 NH2 ARG A 66 5.638 -8.464 3.254 1.00 0.00 N ATOM 0 H ARG A 66 6.781 -5.816 0.648 1.00 0.00 H new ATOM 0 HA ARG A 66 8.547 -3.406 0.967 1.00 0.00 H new ATOM 0 HB2 ARG A 66 9.999 -4.992 2.313 1.00 0.00 H new ATOM 0 HB3 ARG A 66 8.468 -4.597 3.068 1.00 0.00 H new ATOM 0 HG2 ARG A 66 7.531 -6.744 1.917 1.00 0.00 H new ATOM 0 HG3 ARG A 66 9.200 -7.161 1.583 1.00 0.00 H new ATOM 0 HD2 ARG A 66 9.318 -8.029 3.691 1.00 0.00 H new ATOM 0 HD3 ARG A 66 9.231 -6.389 4.302 1.00 0.00 H new ATOM 0 HE ARG A 66 6.929 -6.741 4.897 1.00 0.00 H new ATOM 0 HH11 ARG A 66 8.084 -9.701 4.874 1.00 0.00 H new ATOM 0 HH12 ARG A 66 6.735 -10.525 4.087 1.00 0.00 H new ATOM 0 HH21 ARG A 66 5.262 -7.564 2.955 1.00 0.00 H new ATOM 0 HH22 ARG A 66 5.151 -9.326 3.010 1.00 0.00 H new ATOM 923 N TYR A 67 10.520 -4.666 -0.320 1.00 0.00 N ATOM 924 CA TYR A 67 11.380 -5.151 -1.437 1.00 0.00 C ATOM 925 C TYR A 67 12.646 -5.802 -0.873 1.00 0.00 C ATOM 926 O TYR A 67 12.809 -7.005 -0.920 1.00 0.00 O ATOM 927 CB TYR A 67 11.766 -3.966 -2.325 1.00 0.00 C ATOM 928 CG TYR A 67 12.231 -4.471 -3.670 1.00 0.00 C ATOM 929 CD1 TYR A 67 13.378 -5.268 -3.763 1.00 0.00 C ATOM 930 CD2 TYR A 67 11.515 -4.138 -4.826 1.00 0.00 C ATOM 931 CE1 TYR A 67 13.808 -5.732 -5.011 1.00 0.00 C ATOM 932 CE2 TYR A 67 11.945 -4.602 -6.074 1.00 0.00 C ATOM 933 CZ TYR A 67 13.091 -5.399 -6.167 1.00 0.00 C ATOM 934 OH TYR A 67 13.517 -5.857 -7.397 1.00 0.00 O ATOM 0 H TYR A 67 10.985 -4.057 0.353 1.00 0.00 H new ATOM 0 HA TYR A 67 10.832 -5.888 -2.024 1.00 0.00 H new ATOM 0 HB2 TYR A 67 10.913 -3.300 -2.451 1.00 0.00 H new ATOM 0 HB3 TYR A 67 12.557 -3.385 -1.850 1.00 0.00 H new ATOM 0 HD1 TYR A 67 13.931 -5.525 -2.872 1.00 0.00 H new ATOM 0 HD2 TYR A 67 10.630 -3.523 -4.754 1.00 0.00 H new ATOM 0 HE1 TYR A 67 14.693 -6.347 -5.083 1.00 0.00 H new ATOM 0 HE2 TYR A 67 11.392 -4.345 -6.965 1.00 0.00 H new ATOM 0 HH TYR A 67 12.908 -5.537 -8.094 1.00 0.00 H new ATOM 944 N HIS A 68 13.545 -5.018 -0.343 1.00 0.00 N ATOM 945 CA HIS A 68 14.800 -5.594 0.220 1.00 0.00 C ATOM 946 C HIS A 68 14.493 -6.290 1.547 1.00 0.00 C ATOM 947 O HIS A 68 14.035 -5.615 2.454 1.00 0.00 O ATOM 948 CB HIS A 68 15.816 -4.474 0.452 1.00 0.00 C ATOM 949 CG HIS A 68 17.022 -5.023 1.164 1.00 0.00 C ATOM 950 ND1 HIS A 68 17.748 -6.097 0.673 1.00 0.00 N ATOM 951 CD2 HIS A 68 17.643 -4.653 2.331 1.00 0.00 C ATOM 952 CE1 HIS A 68 18.755 -6.333 1.534 1.00 0.00 C ATOM 953 NE2 HIS A 68 18.738 -5.482 2.563 1.00 0.00 N ATOM 954 OXT HIS A 68 14.721 -7.485 1.634 1.00 0.00 O ATOM 0 H HIS A 68 13.465 -4.003 -0.275 1.00 0.00 H new ATOM 0 HA HIS A 68 15.213 -6.319 -0.481 1.00 0.00 H new ATOM 0 HB2 HIS A 68 16.113 -4.036 -0.501 1.00 0.00 H new ATOM 0 HB3 HIS A 68 15.365 -3.677 1.043 1.00 0.00 H new ATOM 0 HD2 HIS A 68 17.330 -3.842 2.972 1.00 0.00 H new ATOM 0 HE1 HIS A 68 19.488 -7.116 1.408 1.00 0.00 H new ATOM 0 HE2 HIS A 68 19.387 -5.447 3.349 1.00 0.00 H new TER 962 HIS A 68