USER MOD reduce.3.24.130724 H: found=0, std=0, add=290, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 290 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 16 TYR OH : rot -39:sc= -0.634 USER MOD Set 1.2: A 21 GLN : amide:sc= -0.692 K(o=-1.3,f=-5.6!) USER MOD Set 2.1: A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= -0.0422 USER MOD Single : A 1 ASP N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0272) USER MOD Single : A 9 SER OG : rot 72:sc= 0.751 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -131:sc= -0.661 (180deg=-2.15!) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 HIS : no HD1:sc= -0.846 X(o=-0.85,f=-1.3) USER MOD Single : A 30 ASN : amide:sc= -0.164 X(o=-0.16,f=-0.02) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.275 USER MOD Single : A 35 MET CE :methyl 157:sc= -0.408 (180deg=-1.37!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -10.119 13.690 -1.597 1.00 0.00 N ATOM 2 CA ASP A 1 -9.724 14.802 -2.501 1.00 0.00 C ATOM 3 C ASP A 1 -8.305 14.609 -3.024 1.00 0.00 C ATOM 4 O ASP A 1 -7.346 15.122 -2.448 1.00 0.00 O ATOM 5 CB ASP A 1 -9.828 16.119 -1.730 1.00 0.00 C ATOM 6 CG ASP A 1 -10.044 17.308 -2.646 1.00 0.00 C ATOM 7 OD1 ASP A 1 -9.399 17.361 -3.713 1.00 0.00 O ATOM 8 OD2 ASP A 1 -10.859 18.188 -2.294 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.089 13.847 -1.256 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.076 12.789 -2.115 1.00 0.00 H new ATOM 0 H3 ASP A 1 -9.469 13.654 -0.786 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.392 14.817 -3.362 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.652 16.057 -1.019 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -8.917 16.271 -1.150 1.00 0.00 H new ATOM 15 N ARG A 2 -8.179 13.867 -4.119 1.00 0.00 N ATOM 16 CA ARG A 2 -6.876 13.607 -4.721 1.00 0.00 C ATOM 17 C ARG A 2 -5.944 12.923 -3.729 1.00 0.00 C ATOM 18 O ARG A 2 -4.731 13.123 -3.759 1.00 0.00 O ATOM 19 CB ARG A 2 -6.253 14.912 -5.212 1.00 0.00 C ATOM 20 CG ARG A 2 -5.557 14.788 -6.557 1.00 0.00 C ATOM 21 CD ARG A 2 -5.019 16.128 -7.035 1.00 0.00 C ATOM 22 NE ARG A 2 -5.514 16.472 -8.366 1.00 0.00 N ATOM 23 CZ ARG A 2 -5.324 17.657 -8.944 1.00 0.00 C ATOM 24 NH1 ARG A 2 -4.650 18.611 -8.312 1.00 0.00 N ATOM 25 NH2 ARG A 2 -5.808 17.887 -10.156 1.00 0.00 N ATOM 0 H ARG A 2 -8.963 13.435 -4.608 1.00 0.00 H new ATOM 0 HA ARG A 2 -7.021 12.939 -5.570 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -7.032 15.671 -5.284 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -5.534 15.262 -4.472 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -4.738 14.073 -6.479 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -6.256 14.392 -7.294 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -5.306 16.907 -6.329 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -3.930 16.097 -7.050 1.00 0.00 H new ATOM 0 HE ARG A 2 -6.035 15.764 -8.883 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -4.275 18.438 -7.379 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -4.507 19.517 -8.759 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -6.326 17.157 -10.645 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -5.663 18.794 -10.599 1.00 0.00 H new ATOM 39 N ASP A 3 -6.524 12.116 -2.850 1.00 0.00 N ATOM 40 CA ASP A 3 -5.752 11.398 -1.843 1.00 0.00 C ATOM 41 C ASP A 3 -4.713 10.493 -2.497 1.00 0.00 C ATOM 42 O ASP A 3 -3.512 10.753 -2.418 1.00 0.00 O ATOM 43 CB ASP A 3 -6.682 10.570 -0.952 1.00 0.00 C ATOM 44 CG ASP A 3 -5.950 9.931 0.212 1.00 0.00 C ATOM 45 OD1 ASP A 3 -4.705 9.853 0.162 1.00 0.00 O ATOM 46 OD2 ASP A 3 -6.624 9.505 1.174 1.00 0.00 O ATOM 0 H ASP A 3 -7.528 11.942 -2.814 1.00 0.00 H new ATOM 0 HA ASP A 3 -5.231 12.132 -1.228 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -7.478 11.209 -0.570 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -7.156 9.792 -1.550 1.00 0.00 H new ATOM 51 N SER A 4 -5.180 9.428 -3.143 1.00 0.00 N ATOM 52 CA SER A 4 -4.290 8.486 -3.811 1.00 0.00 C ATOM 53 C SER A 4 -3.248 7.937 -2.840 1.00 0.00 C ATOM 54 O SER A 4 -2.245 8.591 -2.558 1.00 0.00 O ATOM 55 CB SER A 4 -3.595 9.159 -4.995 1.00 0.00 C ATOM 56 OG SER A 4 -4.475 10.044 -5.667 1.00 0.00 O ATOM 0 H SER A 4 -6.171 9.197 -3.217 1.00 0.00 H new ATOM 0 HA SER A 4 -4.893 7.655 -4.177 1.00 0.00 H new ATOM 0 HB2 SER A 4 -2.721 9.707 -4.644 1.00 0.00 H new ATOM 0 HB3 SER A 4 -3.237 8.400 -5.690 1.00 0.00 H new ATOM 0 HG SER A 4 -4.006 10.463 -6.419 1.00 0.00 H new ATOM 62 N CYS A 5 -3.494 6.733 -2.332 1.00 0.00 N ATOM 63 CA CYS A 5 -2.578 6.099 -1.392 1.00 0.00 C ATOM 64 C CYS A 5 -1.197 5.917 -2.014 1.00 0.00 C ATOM 65 O CYS A 5 -0.187 5.891 -1.309 1.00 0.00 O ATOM 66 CB CYS A 5 -3.133 4.746 -0.941 1.00 0.00 C ATOM 67 SG CYS A 5 -4.663 4.862 0.041 1.00 0.00 S ATOM 0 H CYS A 5 -4.320 6.178 -2.556 1.00 0.00 H new ATOM 0 HA CYS A 5 -2.480 6.750 -0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.324 4.132 -1.821 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.374 4.232 -0.352 1.00 0.00 H new ATOM 72 N VAL A 6 -1.157 5.790 -3.338 1.00 0.00 N ATOM 73 CA VAL A 6 0.104 5.613 -4.053 1.00 0.00 C ATOM 74 C VAL A 6 1.112 6.694 -3.676 1.00 0.00 C ATOM 75 O VAL A 6 2.319 6.452 -3.660 1.00 0.00 O ATOM 76 CB VAL A 6 -0.103 5.634 -5.576 1.00 0.00 C ATOM 77 CG1 VAL A 6 1.163 5.191 -6.293 1.00 0.00 C ATOM 78 CG2 VAL A 6 -1.285 4.761 -5.973 1.00 0.00 C ATOM 0 H VAL A 6 -1.982 5.806 -3.937 1.00 0.00 H new ATOM 0 HA VAL A 6 0.494 4.638 -3.759 1.00 0.00 H new ATOM 0 HB VAL A 6 -0.325 6.658 -5.877 1.00 0.00 H new ATOM 0 HG11 VAL A 6 0.997 5.212 -7.370 1.00 0.00 H new ATOM 0 HG12 VAL A 6 1.980 5.865 -6.038 1.00 0.00 H new ATOM 0 HG13 VAL A 6 1.420 4.177 -5.985 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.412 4.791 -7.055 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -1.101 3.734 -5.658 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -2.189 5.132 -5.491 1.00 0.00 H new ATOM 88 N ASP A 7 0.608 7.885 -3.371 1.00 0.00 N ATOM 89 CA ASP A 7 1.465 9.002 -2.991 1.00 0.00 C ATOM 90 C ASP A 7 1.221 9.404 -1.539 1.00 0.00 C ATOM 91 O ASP A 7 1.389 10.566 -1.169 1.00 0.00 O ATOM 92 CB ASP A 7 1.219 10.198 -3.915 1.00 0.00 C ATOM 93 CG ASP A 7 2.441 10.556 -4.737 1.00 0.00 C ATOM 94 OD1 ASP A 7 2.807 9.766 -5.632 1.00 0.00 O ATOM 95 OD2 ASP A 7 3.033 11.626 -4.485 1.00 0.00 O ATOM 0 H ASP A 7 -0.389 8.102 -3.380 1.00 0.00 H new ATOM 0 HA ASP A 7 2.503 8.684 -3.091 1.00 0.00 H new ATOM 0 HB2 ASP A 7 0.389 9.972 -4.584 1.00 0.00 H new ATOM 0 HB3 ASP A 7 0.922 11.060 -3.318 1.00 0.00 H new ATOM 100 N LYS A 8 0.821 8.434 -0.721 1.00 0.00 N ATOM 101 CA LYS A 8 0.553 8.688 0.689 1.00 0.00 C ATOM 102 C LYS A 8 1.121 7.572 1.561 1.00 0.00 C ATOM 103 O LYS A 8 1.949 7.817 2.438 1.00 0.00 O ATOM 104 CB LYS A 8 -0.952 8.819 0.926 1.00 0.00 C ATOM 105 CG LYS A 8 -1.307 9.360 2.302 1.00 0.00 C ATOM 106 CD LYS A 8 -2.453 8.582 2.931 1.00 0.00 C ATOM 107 CE LYS A 8 -1.961 7.308 3.598 1.00 0.00 C ATOM 108 NZ LYS A 8 -1.290 7.586 4.898 1.00 0.00 N ATOM 0 H LYS A 8 0.676 7.467 -1.011 1.00 0.00 H new ATOM 0 HA LYS A 8 1.041 9.623 0.964 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.375 9.476 0.166 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -1.418 7.842 0.798 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.432 9.309 2.951 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.582 10.412 2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.958 9.208 3.667 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -3.188 8.333 2.166 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.803 6.635 3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.266 6.795 2.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.121 6.691 5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.382 8.063 4.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.898 8.199 5.478 1.00 0.00 H new ATOM 122 N SER A 9 0.670 6.347 1.313 1.00 0.00 N ATOM 123 CA SER A 9 1.131 5.193 2.076 1.00 0.00 C ATOM 124 C SER A 9 2.339 4.544 1.407 1.00 0.00 C ATOM 125 O SER A 9 2.230 3.984 0.317 1.00 0.00 O ATOM 126 CB SER A 9 0.004 4.169 2.225 1.00 0.00 C ATOM 127 OG SER A 9 0.508 2.913 2.643 1.00 0.00 O ATOM 0 H SER A 9 -0.015 6.128 0.589 1.00 0.00 H new ATOM 0 HA SER A 9 1.430 5.540 3.065 1.00 0.00 H new ATOM 0 HB2 SER A 9 -0.726 4.530 2.949 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.518 4.057 1.275 1.00 0.00 H new ATOM 0 HG SER A 9 0.789 2.969 3.580 1.00 0.00 H new ATOM 133 N ARG A 10 3.489 4.626 2.068 1.00 0.00 N ATOM 134 CA ARG A 10 4.719 4.050 1.542 1.00 0.00 C ATOM 135 C ARG A 10 4.566 2.552 1.297 1.00 0.00 C ATOM 136 O ARG A 10 3.453 2.026 1.271 1.00 0.00 O ATOM 137 CB ARG A 10 5.869 4.303 2.517 1.00 0.00 C ATOM 138 CG ARG A 10 7.152 4.750 1.843 1.00 0.00 C ATOM 139 CD ARG A 10 7.075 6.204 1.406 1.00 0.00 C ATOM 140 NE ARG A 10 7.809 6.443 0.165 1.00 0.00 N ATOM 141 CZ ARG A 10 9.132 6.347 0.054 1.00 0.00 C ATOM 142 NH1 ARG A 10 9.870 6.019 1.107 1.00 0.00 N ATOM 143 NH2 ARG A 10 9.717 6.580 -1.111 1.00 0.00 N ATOM 0 H ARG A 10 3.594 5.087 2.972 1.00 0.00 H new ATOM 0 HA ARG A 10 4.938 4.529 0.588 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.563 5.063 3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 10 6.064 3.390 3.080 1.00 0.00 H new ATOM 0 HG2 ARG A 10 7.989 4.619 2.529 1.00 0.00 H new ATOM 0 HG3 ARG A 10 7.348 4.119 0.976 1.00 0.00 H new ATOM 0 HD2 ARG A 10 6.031 6.487 1.270 1.00 0.00 H new ATOM 0 HD3 ARG A 10 7.478 6.841 2.194 1.00 0.00 H new ATOM 0 HE ARG A 10 7.275 6.699 -0.666 1.00 0.00 H new ATOM 0 HH11 ARG A 10 9.424 5.839 2.006 1.00 0.00 H new ATOM 0 HH12 ARG A 10 10.883 5.947 1.017 1.00 0.00 H new ATOM 0 HH21 ARG A 10 9.154 6.833 -1.923 1.00 0.00 H new ATOM 0 HH22 ARG A 10 10.731 6.507 -1.196 1.00 0.00 H new ATOM 157 N CYS A 11 5.694 1.872 1.119 1.00 0.00 N ATOM 158 CA CYS A 11 5.694 0.436 0.878 1.00 0.00 C ATOM 159 C CYS A 11 7.114 -0.118 0.920 1.00 0.00 C ATOM 160 O CYS A 11 8.079 0.633 1.066 1.00 0.00 O ATOM 161 CB CYS A 11 5.052 0.125 -0.476 1.00 0.00 C ATOM 162 SG CYS A 11 4.116 -1.437 -0.516 1.00 0.00 S ATOM 0 H CYS A 11 6.622 2.295 1.137 1.00 0.00 H new ATOM 0 HA CYS A 11 5.111 -0.042 1.666 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.384 0.943 -0.745 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.833 0.088 -1.236 1.00 0.00 H new ATOM 167 N ALA A 12 7.237 -1.434 0.792 1.00 0.00 N ATOM 168 CA ALA A 12 8.540 -2.085 0.816 1.00 0.00 C ATOM 169 C ALA A 12 9.132 -2.175 -0.587 1.00 0.00 C ATOM 170 O ALA A 12 8.553 -1.669 -1.548 1.00 0.00 O ATOM 171 CB ALA A 12 8.421 -3.470 1.434 1.00 0.00 C ATOM 0 H ALA A 12 6.450 -2.071 0.671 1.00 0.00 H new ATOM 0 HA ALA A 12 9.213 -1.483 1.426 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.401 -3.948 1.447 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.046 -3.382 2.454 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.731 -4.073 0.844 1.00 0.00 H new ATOM 177 N LYS A 13 10.290 -2.820 -0.696 1.00 0.00 N ATOM 178 CA LYS A 13 10.964 -2.973 -1.981 1.00 0.00 C ATOM 179 C LYS A 13 10.023 -3.561 -3.031 1.00 0.00 C ATOM 180 O LYS A 13 9.989 -3.103 -4.173 1.00 0.00 O ATOM 181 CB LYS A 13 12.202 -3.858 -1.825 1.00 0.00 C ATOM 182 CG LYS A 13 12.956 -4.088 -3.125 1.00 0.00 C ATOM 183 CD LYS A 13 14.349 -4.640 -2.871 1.00 0.00 C ATOM 184 CE LYS A 13 15.234 -4.505 -4.100 1.00 0.00 C ATOM 185 NZ LYS A 13 16.596 -5.055 -3.866 1.00 0.00 N ATOM 0 H LYS A 13 10.781 -3.245 0.090 1.00 0.00 H new ATOM 0 HA LYS A 13 11.273 -1.985 -2.321 1.00 0.00 H new ATOM 0 HB2 LYS A 13 12.876 -3.401 -1.100 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.900 -4.822 -1.415 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.397 -4.782 -3.753 1.00 0.00 H new ATOM 0 HG3 LYS A 13 13.030 -3.150 -3.675 1.00 0.00 H new ATOM 0 HD2 LYS A 13 14.804 -4.111 -2.034 1.00 0.00 H new ATOM 0 HD3 LYS A 13 14.279 -5.689 -2.585 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.772 -5.025 -4.939 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.310 -3.454 -4.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.168 -4.944 -4.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 17.048 -4.542 -3.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.526 -6.064 -3.625 1.00 0.00 H new ATOM 199 N TYR A 14 9.256 -4.573 -2.637 1.00 0.00 N ATOM 200 CA TYR A 14 8.311 -5.215 -3.547 1.00 0.00 C ATOM 201 C TYR A 14 7.580 -6.363 -2.858 1.00 0.00 C ATOM 202 O TYR A 14 7.955 -6.787 -1.765 1.00 0.00 O ATOM 203 CB TYR A 14 9.027 -5.731 -4.801 1.00 0.00 C ATOM 204 CG TYR A 14 10.417 -6.281 -4.546 1.00 0.00 C ATOM 205 CD1 TYR A 14 10.742 -6.883 -3.336 1.00 0.00 C ATOM 206 CD2 TYR A 14 11.402 -6.198 -5.522 1.00 0.00 C ATOM 207 CE1 TYR A 14 12.009 -7.385 -3.108 1.00 0.00 C ATOM 208 CE2 TYR A 14 12.671 -6.698 -5.301 1.00 0.00 C ATOM 209 CZ TYR A 14 12.969 -7.291 -4.092 1.00 0.00 C ATOM 210 OH TYR A 14 14.232 -7.791 -3.868 1.00 0.00 O ATOM 0 H TYR A 14 9.269 -4.966 -1.696 1.00 0.00 H new ATOM 0 HA TYR A 14 7.578 -4.465 -3.844 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.418 -6.512 -5.257 1.00 0.00 H new ATOM 0 HB3 TYR A 14 9.098 -4.919 -5.525 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.993 -6.960 -2.562 1.00 0.00 H new ATOM 0 HD2 TYR A 14 11.172 -5.735 -6.470 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.246 -7.849 -2.162 1.00 0.00 H new ATOM 0 HE2 TYR A 14 13.425 -6.625 -6.071 1.00 0.00 H new ATOM 0 HH TYR A 14 14.787 -7.645 -4.662 1.00 0.00 H new ATOM 220 N GLY A 15 6.531 -6.863 -3.507 1.00 0.00 N ATOM 221 CA GLY A 15 5.765 -7.959 -2.944 1.00 0.00 C ATOM 222 C GLY A 15 4.410 -7.517 -2.424 1.00 0.00 C ATOM 223 O GLY A 15 3.715 -6.731 -3.069 1.00 0.00 O ATOM 0 H GLY A 15 6.199 -6.528 -4.412 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.625 -8.728 -3.704 1.00 0.00 H new ATOM 0 HA3 GLY A 15 6.331 -8.413 -2.131 1.00 0.00 H new ATOM 227 N TYR A 16 4.035 -8.027 -1.256 1.00 0.00 N ATOM 228 CA TYR A 16 2.755 -7.689 -0.647 1.00 0.00 C ATOM 229 C TYR A 16 2.957 -6.899 0.643 1.00 0.00 C ATOM 230 O TYR A 16 3.769 -7.270 1.491 1.00 0.00 O ATOM 231 CB TYR A 16 1.955 -8.959 -0.359 1.00 0.00 C ATOM 232 CG TYR A 16 0.487 -8.706 -0.094 1.00 0.00 C ATOM 233 CD1 TYR A 16 0.055 -8.251 1.145 1.00 0.00 C ATOM 234 CD2 TYR A 16 -0.463 -8.922 -1.083 1.00 0.00 C ATOM 235 CE1 TYR A 16 -1.285 -8.020 1.393 1.00 0.00 C ATOM 236 CE2 TYR A 16 -1.805 -8.692 -0.843 1.00 0.00 C ATOM 237 CZ TYR A 16 -2.210 -8.241 0.395 1.00 0.00 C ATOM 238 OH TYR A 16 -3.545 -8.012 0.636 1.00 0.00 O ATOM 0 H TYR A 16 4.601 -8.678 -0.711 1.00 0.00 H new ATOM 0 HA TYR A 16 2.199 -7.067 -1.349 1.00 0.00 H new ATOM 0 HB2 TYR A 16 2.050 -9.638 -1.206 1.00 0.00 H new ATOM 0 HB3 TYR A 16 2.389 -9.464 0.504 1.00 0.00 H new ATOM 0 HD1 TYR A 16 0.778 -8.075 1.928 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -0.149 -9.275 -2.054 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -1.605 -7.669 2.363 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.533 -8.865 -1.622 1.00 0.00 H new ATOM 0 HH TYR A 16 -3.769 -8.307 1.543 1.00 0.00 H new ATOM 248 N TYR A 17 2.208 -5.810 0.785 1.00 0.00 N ATOM 249 CA TYR A 17 2.299 -4.967 1.972 1.00 0.00 C ATOM 250 C TYR A 17 0.908 -4.685 2.533 1.00 0.00 C ATOM 251 O TYR A 17 0.142 -3.909 1.961 1.00 0.00 O ATOM 252 CB TYR A 17 3.014 -3.656 1.633 1.00 0.00 C ATOM 253 CG TYR A 17 3.474 -2.868 2.842 1.00 0.00 C ATOM 254 CD1 TYR A 17 3.906 -3.508 3.998 1.00 0.00 C ATOM 255 CD2 TYR A 17 3.482 -1.477 2.823 1.00 0.00 C ATOM 256 CE1 TYR A 17 4.330 -2.786 5.099 1.00 0.00 C ATOM 257 CE2 TYR A 17 3.906 -0.749 3.918 1.00 0.00 C ATOM 258 CZ TYR A 17 4.328 -1.408 5.053 1.00 0.00 C ATOM 259 OH TYR A 17 4.752 -0.687 6.146 1.00 0.00 O ATOM 0 H TYR A 17 1.531 -5.490 0.092 1.00 0.00 H new ATOM 0 HA TYR A 17 2.876 -5.494 2.732 1.00 0.00 H new ATOM 0 HB2 TYR A 17 3.879 -3.878 1.008 1.00 0.00 H new ATOM 0 HB3 TYR A 17 2.344 -3.033 1.041 1.00 0.00 H new ATOM 0 HD1 TYR A 17 3.911 -4.587 4.037 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.151 -0.957 1.936 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.661 -3.299 5.990 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.907 0.330 3.885 1.00 0.00 H new ATOM 0 HH TYR A 17 4.690 0.271 5.950 1.00 0.00 H new ATOM 269 N GLN A 18 0.586 -5.330 3.653 1.00 0.00 N ATOM 270 CA GLN A 18 -0.717 -5.163 4.295 1.00 0.00 C ATOM 271 C GLN A 18 -1.114 -3.693 4.384 1.00 0.00 C ATOM 272 O GLN A 18 -2.298 -3.358 4.353 1.00 0.00 O ATOM 273 CB GLN A 18 -0.701 -5.782 5.693 1.00 0.00 C ATOM 274 CG GLN A 18 -2.046 -6.344 6.125 1.00 0.00 C ATOM 275 CD GLN A 18 -2.250 -6.283 7.626 1.00 0.00 C ATOM 276 OE1 GLN A 18 -2.159 -7.296 8.319 1.00 0.00 O ATOM 277 NE2 GLN A 18 -2.527 -5.088 8.138 1.00 0.00 N ATOM 0 H GLN A 18 1.212 -5.975 4.136 1.00 0.00 H new ATOM 0 HA GLN A 18 -1.456 -5.676 3.680 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.042 -6.579 5.720 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.384 -5.027 6.412 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -2.843 -5.788 5.631 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.126 -7.379 5.793 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -2.593 -4.274 7.527 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.673 -4.985 9.142 1.00 0.00 H new ATOM 286 N GLU A 19 -0.121 -2.818 4.490 1.00 0.00 N ATOM 287 CA GLU A 19 -0.377 -1.386 4.578 1.00 0.00 C ATOM 288 C GLU A 19 -0.983 -0.870 3.276 1.00 0.00 C ATOM 289 O GLU A 19 -1.902 -0.050 3.288 1.00 0.00 O ATOM 290 CB GLU A 19 0.919 -0.634 4.892 1.00 0.00 C ATOM 291 CG GLU A 19 0.876 0.131 6.205 1.00 0.00 C ATOM 292 CD GLU A 19 0.828 1.633 6.004 1.00 0.00 C ATOM 293 OE1 GLU A 19 1.563 2.140 5.131 1.00 0.00 O ATOM 294 OE2 GLU A 19 0.054 2.303 6.720 1.00 0.00 O ATOM 0 H GLU A 19 0.866 -3.074 4.517 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.089 -1.211 5.385 1.00 0.00 H new ATOM 0 HB2 GLU A 19 1.744 -1.346 4.923 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.130 0.064 4.081 1.00 0.00 H new ATOM 0 HG2 GLU A 19 0.002 -0.183 6.776 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.754 -0.124 6.799 1.00 0.00 H new ATOM 301 N CYS A 20 -0.463 -1.360 2.156 1.00 0.00 N ATOM 302 CA CYS A 20 -0.950 -0.954 0.844 1.00 0.00 C ATOM 303 C CYS A 20 -2.349 -1.502 0.591 1.00 0.00 C ATOM 304 O CYS A 20 -3.281 -0.749 0.310 1.00 0.00 O ATOM 305 CB CYS A 20 0.005 -1.440 -0.248 1.00 0.00 C ATOM 306 SG CYS A 20 -0.257 -0.658 -1.875 1.00 0.00 S ATOM 0 H CYS A 20 0.297 -2.040 2.131 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.996 0.135 0.821 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.030 -1.252 0.072 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.103 -2.519 -0.355 1.00 0.00 H new ATOM 311 N GLN A 21 -2.490 -2.821 0.689 1.00 0.00 N ATOM 312 CA GLN A 21 -3.778 -3.469 0.469 1.00 0.00 C ATOM 313 C GLN A 21 -4.843 -2.895 1.398 1.00 0.00 C ATOM 314 O GLN A 21 -6.021 -2.829 1.045 1.00 0.00 O ATOM 315 CB GLN A 21 -3.661 -4.980 0.674 1.00 0.00 C ATOM 316 CG GLN A 21 -3.310 -5.378 2.094 1.00 0.00 C ATOM 317 CD GLN A 21 -4.301 -6.358 2.690 1.00 0.00 C ATOM 318 OE1 GLN A 21 -3.927 -7.446 3.131 1.00 0.00 O ATOM 319 NE2 GLN A 21 -5.573 -5.977 2.708 1.00 0.00 N ATOM 0 H GLN A 21 -1.729 -3.460 0.919 1.00 0.00 H new ATOM 0 HA GLN A 21 -4.079 -3.276 -0.561 1.00 0.00 H new ATOM 0 HB2 GLN A 21 -4.605 -5.449 0.398 1.00 0.00 H new ATOM 0 HB3 GLN A 21 -2.901 -5.371 -0.002 1.00 0.00 H new ATOM 0 HG2 GLN A 21 -2.314 -5.822 2.107 1.00 0.00 H new ATOM 0 HG3 GLN A 21 -3.269 -4.485 2.717 1.00 0.00 H new ATOM 0 HE21 GLN A 21 -5.838 -5.067 2.332 1.00 0.00 H new ATOM 0 HE22 GLN A 21 -6.285 -6.595 3.098 1.00 0.00 H new ATOM 328 N ASP A 22 -4.418 -2.473 2.586 1.00 0.00 N ATOM 329 CA ASP A 22 -5.331 -1.898 3.564 1.00 0.00 C ATOM 330 C ASP A 22 -5.853 -0.550 3.083 1.00 0.00 C ATOM 331 O ASP A 22 -7.054 -0.282 3.139 1.00 0.00 O ATOM 332 CB ASP A 22 -4.631 -1.735 4.915 1.00 0.00 C ATOM 333 CG ASP A 22 -5.560 -1.205 5.989 1.00 0.00 C ATOM 334 OD1 ASP A 22 -6.284 -2.018 6.603 1.00 0.00 O ATOM 335 OD2 ASP A 22 -5.566 0.024 6.215 1.00 0.00 O ATOM 0 H ASP A 22 -3.446 -2.519 2.893 1.00 0.00 H new ATOM 0 HA ASP A 22 -6.175 -2.577 3.683 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -4.228 -2.697 5.230 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -3.785 -1.056 4.803 1.00 0.00 H new ATOM 340 N CYS A 23 -4.943 0.292 2.604 1.00 0.00 N ATOM 341 CA CYS A 23 -5.308 1.611 2.105 1.00 0.00 C ATOM 342 C CYS A 23 -6.307 1.500 0.961 1.00 0.00 C ATOM 343 O CYS A 23 -7.421 2.020 1.038 1.00 0.00 O ATOM 344 CB CYS A 23 -4.063 2.348 1.629 1.00 0.00 C ATOM 345 SG CYS A 23 -4.124 4.154 1.867 1.00 0.00 S ATOM 0 H CYS A 23 -3.946 0.083 2.551 1.00 0.00 H new ATOM 0 HA CYS A 23 -5.773 2.169 2.918 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.196 1.953 2.158 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.913 2.138 0.570 1.00 0.00 H new ATOM 350 N CYS A 24 -5.895 0.816 -0.101 1.00 0.00 N ATOM 351 CA CYS A 24 -6.742 0.625 -1.276 1.00 0.00 C ATOM 352 C CYS A 24 -8.152 0.189 -0.879 1.00 0.00 C ATOM 353 O CYS A 24 -9.137 0.839 -1.238 1.00 0.00 O ATOM 354 CB CYS A 24 -6.117 -0.415 -2.207 1.00 0.00 C ATOM 355 SG CYS A 24 -6.888 -0.495 -3.855 1.00 0.00 S ATOM 0 H CYS A 24 -4.975 0.382 -0.173 1.00 0.00 H new ATOM 0 HA CYS A 24 -6.817 1.580 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -5.057 -0.192 -2.324 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -6.186 -1.396 -1.737 1.00 0.00 H new ATOM 360 N LYS A 25 -8.242 -0.909 -0.135 1.00 0.00 N ATOM 361 CA LYS A 25 -9.529 -1.427 0.312 1.00 0.00 C ATOM 362 C LYS A 25 -10.307 -0.358 1.078 1.00 0.00 C ATOM 363 O LYS A 25 -11.533 -0.283 0.987 1.00 0.00 O ATOM 364 CB LYS A 25 -9.312 -2.665 1.192 1.00 0.00 C ATOM 365 CG LYS A 25 -10.527 -3.065 2.013 1.00 0.00 C ATOM 366 CD LYS A 25 -10.532 -2.375 3.367 1.00 0.00 C ATOM 367 CE LYS A 25 -9.762 -3.174 4.405 1.00 0.00 C ATOM 368 NZ LYS A 25 -8.403 -2.613 4.639 1.00 0.00 N ATOM 0 H LYS A 25 -7.438 -1.457 0.171 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.115 -1.709 -0.562 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -9.025 -3.503 0.557 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.477 -2.476 1.867 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.436 -2.809 1.469 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.533 -4.146 2.154 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.092 -1.382 3.272 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -11.560 -2.237 3.702 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.318 -3.183 5.343 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.676 -4.210 4.076 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.699 -3.377 4.592 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.191 -1.901 3.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -8.368 -2.168 5.578 1.00 0.00 H new ATOM 382 N ASN A 26 -9.585 0.464 1.831 1.00 0.00 N ATOM 383 CA ASN A 26 -10.200 1.527 2.616 1.00 0.00 C ATOM 384 C ASN A 26 -10.759 2.623 1.713 1.00 0.00 C ATOM 385 O ASN A 26 -11.672 3.352 2.099 1.00 0.00 O ATOM 386 CB ASN A 26 -9.179 2.123 3.584 1.00 0.00 C ATOM 387 CG ASN A 26 -9.718 2.242 4.996 1.00 0.00 C ATOM 388 OD1 ASN A 26 -9.965 3.343 5.488 1.00 0.00 O ATOM 389 ND2 ASN A 26 -9.906 1.105 5.655 1.00 0.00 N ATOM 0 H ASN A 26 -8.570 0.414 1.914 1.00 0.00 H new ATOM 0 HA ASN A 26 -11.025 1.095 3.182 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -8.284 1.501 3.591 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -8.879 3.109 3.229 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -10.269 1.122 6.608 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -9.688 0.214 5.208 1.00 0.00 H new ATOM 396 N ALA A 27 -10.204 2.735 0.511 1.00 0.00 N ATOM 397 CA ALA A 27 -10.648 3.746 -0.441 1.00 0.00 C ATOM 398 C ALA A 27 -11.935 3.312 -1.131 1.00 0.00 C ATOM 399 O ALA A 27 -12.835 4.120 -1.358 1.00 0.00 O ATOM 400 CB ALA A 27 -9.560 4.017 -1.470 1.00 0.00 C ATOM 0 H ALA A 27 -9.448 2.140 0.174 1.00 0.00 H new ATOM 0 HA ALA A 27 -10.849 4.667 0.107 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.906 4.774 -2.174 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.662 4.374 -0.965 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -9.332 3.097 -2.009 1.00 0.00 H new ATOM 406 N GLY A 28 -12.013 2.029 -1.460 1.00 0.00 N ATOM 407 CA GLY A 28 -13.189 1.502 -2.120 1.00 0.00 C ATOM 408 C GLY A 28 -12.858 0.389 -3.094 1.00 0.00 C ATOM 409 O GLY A 28 -13.458 0.294 -4.165 1.00 0.00 O ATOM 0 H GLY A 28 -11.280 1.343 -1.280 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -13.886 1.129 -1.370 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -13.695 2.308 -2.652 1.00 0.00 H new ATOM 413 N HIS A 29 -11.898 -0.454 -2.726 1.00 0.00 N ATOM 414 CA HIS A 29 -11.489 -1.561 -3.579 1.00 0.00 C ATOM 415 C HIS A 29 -11.236 -2.823 -2.748 1.00 0.00 C ATOM 416 O HIS A 29 -11.862 -3.020 -1.707 1.00 0.00 O ATOM 417 CB HIS A 29 -10.238 -1.173 -4.372 1.00 0.00 C ATOM 418 CG HIS A 29 -10.332 0.181 -5.006 1.00 0.00 C ATOM 419 ND1 HIS A 29 -11.293 0.510 -5.939 1.00 0.00 N ATOM 420 CD2 HIS A 29 -9.577 1.293 -4.838 1.00 0.00 C ATOM 421 CE1 HIS A 29 -11.127 1.765 -6.317 1.00 0.00 C ATOM 422 NE2 HIS A 29 -10.093 2.262 -5.663 1.00 0.00 N ATOM 0 H HIS A 29 -11.390 -0.391 -1.844 1.00 0.00 H new ATOM 0 HA HIS A 29 -12.295 -1.779 -4.280 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -9.374 -1.196 -3.708 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -10.063 -1.918 -5.148 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -8.728 1.398 -4.179 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -11.733 2.294 -7.038 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -9.735 3.213 -5.756 1.00 0.00 H new ATOM 431 N ASN A 30 -10.326 -3.678 -3.213 1.00 0.00 N ATOM 432 CA ASN A 30 -10.011 -4.914 -2.507 1.00 0.00 C ATOM 433 C ASN A 30 -8.575 -4.910 -1.991 1.00 0.00 C ATOM 434 O ASN A 30 -8.324 -5.232 -0.830 1.00 0.00 O ATOM 435 CB ASN A 30 -10.230 -6.119 -3.426 1.00 0.00 C ATOM 436 CG ASN A 30 -10.825 -7.305 -2.694 1.00 0.00 C ATOM 437 OD1 ASN A 30 -10.256 -8.396 -2.691 1.00 0.00 O ATOM 438 ND2 ASN A 30 -11.978 -7.096 -2.069 1.00 0.00 N ATOM 0 H ASN A 30 -9.797 -3.536 -4.073 1.00 0.00 H new ATOM 0 HA ASN A 30 -10.680 -4.987 -1.649 1.00 0.00 H new ATOM 0 HB2 ASN A 30 -10.890 -5.833 -4.245 1.00 0.00 H new ATOM 0 HB3 ASN A 30 -9.279 -6.410 -3.871 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -12.427 -7.857 -1.560 1.00 0.00 H new ATOM 0 HD22 ASN A 30 -12.414 -6.174 -2.098 1.00 0.00 H new ATOM 445 N GLY A 31 -7.634 -4.548 -2.859 1.00 0.00 N ATOM 446 CA GLY A 31 -6.239 -4.519 -2.462 1.00 0.00 C ATOM 447 C GLY A 31 -5.342 -3.971 -3.549 1.00 0.00 C ATOM 448 O GLY A 31 -5.765 -3.136 -4.347 1.00 0.00 O ATOM 0 H GLY A 31 -7.812 -4.276 -3.826 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -6.132 -3.910 -1.565 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -5.917 -5.527 -2.203 1.00 0.00 H new ATOM 452 N GLY A 32 -4.102 -4.442 -3.580 1.00 0.00 N ATOM 453 CA GLY A 32 -3.162 -3.981 -4.584 1.00 0.00 C ATOM 454 C GLY A 32 -1.820 -4.681 -4.496 1.00 0.00 C ATOM 455 O GLY A 32 -1.672 -5.668 -3.774 1.00 0.00 O ATOM 0 H GLY A 32 -3.730 -5.134 -2.929 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.587 -4.143 -5.575 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.015 -2.907 -4.472 1.00 0.00 H new ATOM 459 N THR A 33 -0.839 -4.169 -5.233 1.00 0.00 N ATOM 460 CA THR A 33 0.500 -4.747 -5.237 1.00 0.00 C ATOM 461 C THR A 33 1.522 -3.744 -4.714 1.00 0.00 C ATOM 462 O THR A 33 1.248 -2.545 -4.643 1.00 0.00 O ATOM 463 CB THR A 33 0.883 -5.194 -6.649 1.00 0.00 C ATOM 464 OG1 THR A 33 2.265 -5.492 -6.723 1.00 0.00 O ATOM 465 CG2 THR A 33 0.579 -4.155 -7.708 1.00 0.00 C ATOM 0 H THR A 33 -0.947 -3.353 -5.836 1.00 0.00 H new ATOM 0 HA THR A 33 0.497 -5.616 -4.579 1.00 0.00 H new ATOM 0 HB THR A 33 0.278 -6.079 -6.847 1.00 0.00 H new ATOM 0 HG1 THR A 33 2.490 -5.778 -7.633 1.00 0.00 H new ATOM 0 HG21 THR A 33 0.875 -4.535 -8.686 1.00 0.00 H new ATOM 0 HG22 THR A 33 -0.489 -3.940 -7.710 1.00 0.00 H new ATOM 0 HG23 THR A 33 1.133 -3.242 -7.491 1.00 0.00 H new ATOM 473 N CYS A 34 2.700 -4.239 -4.345 1.00 0.00 N ATOM 474 CA CYS A 34 3.756 -3.380 -3.826 1.00 0.00 C ATOM 475 C CYS A 34 4.989 -3.415 -4.722 1.00 0.00 C ATOM 476 O CYS A 34 5.617 -4.460 -4.893 1.00 0.00 O ATOM 477 CB CYS A 34 4.134 -3.805 -2.407 1.00 0.00 C ATOM 478 SG CYS A 34 5.308 -2.682 -1.587 1.00 0.00 S ATOM 0 H CYS A 34 2.945 -5.228 -4.396 1.00 0.00 H new ATOM 0 HA CYS A 34 3.376 -2.358 -3.808 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.228 -3.870 -1.805 1.00 0.00 H new ATOM 0 HB3 CYS A 34 4.567 -4.805 -2.441 1.00 0.00 H new ATOM 483 N MET A 35 5.332 -2.263 -5.290 1.00 0.00 N ATOM 484 CA MET A 35 6.489 -2.152 -6.164 1.00 0.00 C ATOM 485 C MET A 35 7.658 -1.500 -5.427 1.00 0.00 C ATOM 486 O MET A 35 7.660 -1.435 -4.200 1.00 0.00 O ATOM 487 CB MET A 35 6.125 -1.339 -7.407 1.00 0.00 C ATOM 488 CG MET A 35 4.817 -1.767 -8.051 1.00 0.00 C ATOM 489 SD MET A 35 4.450 -0.846 -9.557 1.00 0.00 S ATOM 490 CE MET A 35 6.014 -0.971 -10.420 1.00 0.00 C ATOM 0 H MET A 35 4.821 -1.390 -5.158 1.00 0.00 H new ATOM 0 HA MET A 35 6.794 -3.153 -6.471 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.059 -0.285 -7.136 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.928 -1.430 -8.139 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.862 -2.831 -8.282 1.00 0.00 H new ATOM 0 HG3 MET A 35 4.004 -1.630 -7.338 1.00 0.00 H new ATOM 0 HE1 MET A 35 5.852 -0.830 -11.489 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.695 -0.204 -10.052 1.00 0.00 H new ATOM 0 HE3 MET A 35 6.448 -1.955 -10.246 1.00 0.00 H new ATOM 500 N PHE A 36 8.644 -1.020 -6.189 1.00 0.00 N ATOM 501 CA PHE A 36 9.827 -0.370 -5.633 1.00 0.00 C ATOM 502 C PHE A 36 9.438 0.767 -4.699 1.00 0.00 C ATOM 503 O PHE A 36 9.622 1.944 -5.010 1.00 0.00 O ATOM 504 CB PHE A 36 10.720 0.158 -6.761 1.00 0.00 C ATOM 505 CG PHE A 36 12.189 -0.011 -6.500 1.00 0.00 C ATOM 506 CD1 PHE A 36 12.700 0.148 -5.224 1.00 0.00 C ATOM 507 CD2 PHE A 36 13.059 -0.328 -7.531 1.00 0.00 C ATOM 508 CE1 PHE A 36 14.051 -0.004 -4.978 1.00 0.00 C ATOM 509 CE2 PHE A 36 14.411 -0.482 -7.293 1.00 0.00 C ATOM 510 CZ PHE A 36 14.908 -0.321 -6.014 1.00 0.00 C ATOM 0 H PHE A 36 8.642 -1.072 -7.208 1.00 0.00 H new ATOM 0 HA PHE A 36 10.381 -1.111 -5.056 1.00 0.00 H new ATOM 0 HB2 PHE A 36 10.463 -0.357 -7.687 1.00 0.00 H new ATOM 0 HB3 PHE A 36 10.507 1.216 -6.915 1.00 0.00 H new ATOM 0 HD1 PHE A 36 12.034 0.394 -4.410 1.00 0.00 H new ATOM 0 HD2 PHE A 36 12.675 -0.456 -8.532 1.00 0.00 H new ATOM 0 HE1 PHE A 36 14.436 0.125 -3.977 1.00 0.00 H new ATOM 0 HE2 PHE A 36 15.079 -0.728 -8.106 1.00 0.00 H new ATOM 0 HZ PHE A 36 15.964 -0.443 -5.825 1.00 0.00 H new ATOM 520 N PHE A 37 8.887 0.390 -3.558 1.00 0.00 N ATOM 521 CA PHE A 37 8.442 1.345 -2.551 1.00 0.00 C ATOM 522 C PHE A 37 7.257 2.147 -3.068 1.00 0.00 C ATOM 523 O PHE A 37 7.088 3.320 -2.733 1.00 0.00 O ATOM 524 CB PHE A 37 9.587 2.279 -2.143 1.00 0.00 C ATOM 525 CG PHE A 37 10.597 1.622 -1.244 1.00 0.00 C ATOM 526 CD1 PHE A 37 11.176 0.414 -1.598 1.00 0.00 C ATOM 527 CD2 PHE A 37 10.965 2.212 -0.045 1.00 0.00 C ATOM 528 CE1 PHE A 37 12.103 -0.195 -0.773 1.00 0.00 C ATOM 529 CE2 PHE A 37 11.893 1.608 0.783 1.00 0.00 C ATOM 530 CZ PHE A 37 12.462 0.402 0.418 1.00 0.00 C ATOM 0 H PHE A 37 8.734 -0.585 -3.301 1.00 0.00 H new ATOM 0 HA PHE A 37 8.126 0.789 -1.668 1.00 0.00 H new ATOM 0 HB2 PHE A 37 10.090 2.640 -3.040 1.00 0.00 H new ATOM 0 HB3 PHE A 37 9.173 3.151 -1.637 1.00 0.00 H new ATOM 0 HD1 PHE A 37 10.900 -0.057 -2.530 1.00 0.00 H new ATOM 0 HD2 PHE A 37 10.522 3.153 0.245 1.00 0.00 H new ATOM 0 HE1 PHE A 37 12.546 -1.137 -1.060 1.00 0.00 H new ATOM 0 HE2 PHE A 37 12.173 2.078 1.714 1.00 0.00 H new ATOM 0 HZ PHE A 37 13.186 -0.072 1.064 1.00 0.00 H new ATOM 540 N LYS A 38 6.435 1.497 -3.887 1.00 0.00 N ATOM 541 CA LYS A 38 5.255 2.135 -4.457 1.00 0.00 C ATOM 542 C LYS A 38 3.996 1.346 -4.110 1.00 0.00 C ATOM 543 O LYS A 38 3.965 0.122 -4.238 1.00 0.00 O ATOM 544 CB LYS A 38 5.398 2.255 -5.976 1.00 0.00 C ATOM 545 CG LYS A 38 5.931 3.602 -6.432 1.00 0.00 C ATOM 546 CD LYS A 38 6.502 3.528 -7.839 1.00 0.00 C ATOM 547 CE LYS A 38 6.683 4.912 -8.440 1.00 0.00 C ATOM 548 NZ LYS A 38 7.623 4.899 -9.595 1.00 0.00 N ATOM 0 H LYS A 38 6.566 0.526 -4.171 1.00 0.00 H new ATOM 0 HA LYS A 38 5.166 3.134 -4.031 1.00 0.00 H new ATOM 0 HB2 LYS A 38 6.065 1.470 -6.333 1.00 0.00 H new ATOM 0 HB3 LYS A 38 4.426 2.083 -6.439 1.00 0.00 H new ATOM 0 HG2 LYS A 38 5.130 4.341 -6.402 1.00 0.00 H new ATOM 0 HG3 LYS A 38 6.704 3.941 -5.742 1.00 0.00 H new ATOM 0 HD2 LYS A 38 7.462 3.012 -7.817 1.00 0.00 H new ATOM 0 HD3 LYS A 38 5.838 2.939 -8.472 1.00 0.00 H new ATOM 0 HE2 LYS A 38 5.716 5.296 -8.764 1.00 0.00 H new ATOM 0 HE3 LYS A 38 7.057 5.593 -7.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 7.719 5.862 -9.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 8.554 4.557 -9.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 7.254 4.269 -10.336 1.00 0.00 H new ATOM 562 N CYS A 39 2.963 2.053 -3.667 1.00 0.00 N ATOM 563 CA CYS A 39 1.706 1.415 -3.297 1.00 0.00 C ATOM 564 C CYS A 39 0.671 1.561 -4.408 1.00 0.00 C ATOM 565 O CYS A 39 0.135 2.645 -4.632 1.00 0.00 O ATOM 566 CB CYS A 39 1.169 2.020 -1.999 1.00 0.00 C ATOM 567 SG CYS A 39 -0.422 1.320 -1.450 1.00 0.00 S ATOM 0 H CYS A 39 2.971 3.067 -3.555 1.00 0.00 H new ATOM 0 HA CYS A 39 1.897 0.353 -3.144 1.00 0.00 H new ATOM 0 HB2 CYS A 39 1.908 1.875 -1.211 1.00 0.00 H new ATOM 0 HB3 CYS A 39 1.053 3.095 -2.133 1.00 0.00 H new ATOM 572 N LYS A 40 0.388 0.460 -5.097 1.00 0.00 N ATOM 573 CA LYS A 40 -0.590 0.467 -6.179 1.00 0.00 C ATOM 574 C LYS A 40 -1.749 -0.468 -5.855 1.00 0.00 C ATOM 575 O LYS A 40 -1.605 -1.387 -5.052 1.00 0.00 O ATOM 576 CB LYS A 40 0.068 0.048 -7.496 1.00 0.00 C ATOM 577 CG LYS A 40 -0.767 0.372 -8.725 1.00 0.00 C ATOM 578 CD LYS A 40 0.085 0.946 -9.847 1.00 0.00 C ATOM 579 CE LYS A 40 -0.253 2.404 -10.116 1.00 0.00 C ATOM 580 NZ LYS A 40 -1.227 2.552 -11.232 1.00 0.00 N ATOM 0 H LYS A 40 0.821 -0.447 -4.926 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.976 1.481 -6.286 1.00 0.00 H new ATOM 0 HB2 LYS A 40 1.035 0.544 -7.583 1.00 0.00 H new ATOM 0 HB3 LYS A 40 0.261 -1.024 -7.471 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.268 -0.531 -9.074 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -1.546 1.086 -8.458 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.139 0.859 -9.585 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -0.067 0.363 -10.755 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -0.665 2.854 -9.213 1.00 0.00 H new ATOM 0 HE3 LYS A 40 0.660 2.950 -10.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -1.431 3.561 -11.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -0.824 2.146 -12.101 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -2.108 2.053 -10.993 1.00 0.00 H new ATOM 594 N CYS A 41 -2.898 -0.223 -6.474 1.00 0.00 N ATOM 595 CA CYS A 41 -4.078 -1.037 -6.244 1.00 0.00 C ATOM 596 C CYS A 41 -4.115 -2.231 -7.190 1.00 0.00 C ATOM 597 O CYS A 41 -3.171 -2.474 -7.941 1.00 0.00 O ATOM 598 CB CYS A 41 -5.329 -0.188 -6.433 1.00 0.00 C ATOM 599 SG CYS A 41 -5.790 0.796 -4.971 1.00 0.00 S ATOM 0 H CYS A 41 -3.034 0.537 -7.141 1.00 0.00 H new ATOM 0 HA CYS A 41 -4.041 -1.415 -5.222 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.174 0.485 -7.276 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -6.162 -0.841 -6.695 1.00 0.00 H new ATOM 604 N ALA A 42 -5.216 -2.974 -7.145 1.00 0.00 N ATOM 605 CA ALA A 42 -5.384 -4.146 -7.997 1.00 0.00 C ATOM 606 C ALA A 42 -6.152 -3.796 -9.266 1.00 0.00 C ATOM 607 O ALA A 42 -5.559 -3.888 -10.361 1.00 0.00 O ATOM 608 CB ALA A 42 -6.094 -5.254 -7.235 1.00 0.00 C ATOM 609 OXT ALA A 42 -7.342 -3.434 -9.155 1.00 1.00 O ATOM 0 H ALA A 42 -6.006 -2.785 -6.527 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.395 -4.498 -8.289 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -6.213 -6.123 -7.883 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -5.504 -5.531 -6.361 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -7.075 -4.904 -6.914 1.00 0.00 H new TER 615 ALA A 42