USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 507 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 30 SER OG : rot 98:sc= 1.2 USER MOD Set 1.2: A 33 THR OG1 : rot -44:sc= 1.24 USER MOD Set 1.3: A 56 HIS : no HE2:sc= -0.662 K(o=2.9,f=1.6) USER MOD Set 1.4: A 59 SER OG : rot -125:sc= 1.14 USER MOD Set 1.5: A 60 MET CE :methyl -179:sc= -0.0524 (180deg=-0.0605) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0972 K(o=-0.097,f=-3.9!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.0668 X(o=-0.067,f=-0.067) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 53:sc= 0.401 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 HIS : no HE2:sc= 1 K(o=1,f=-3.4!) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 52.832 -17.400 38.450 1.00 83.19 N ATOM 2 CA GLY A 1 52.614 -16.046 37.915 1.00 82.06 C ATOM 3 C GLY A 1 53.235 -15.872 36.539 1.00 81.33 C ATOM 4 O GLY A 1 54.355 -15.375 36.445 1.00 82.02 O ATOM 0 H1 GLY A 1 52.393 -17.477 39.390 1.00 83.19 H new ATOM 0 H2 GLY A 1 52.404 -18.099 37.810 1.00 83.19 H new ATOM 0 H3 GLY A 1 53.853 -17.582 38.529 1.00 83.19 H new ATOM 0 HA2 GLY A 1 51.544 -15.846 37.858 1.00 82.06 H new ATOM 0 HA3 GLY A 1 53.039 -15.312 38.600 1.00 82.06 H new ATOM 10 N SER A 2 52.521 -16.237 35.469 1.00 79.99 N ATOM 11 CA SER A 2 52.966 -16.104 34.065 1.00 79.17 C ATOM 12 C SER A 2 53.294 -14.661 33.650 1.00 78.39 C ATOM 13 O SER A 2 52.769 -13.702 34.228 1.00 77.96 O ATOM 14 CB SER A 2 51.896 -16.639 33.105 1.00 77.94 C ATOM 15 OG SER A 2 51.455 -17.929 33.481 1.00 78.18 O ATOM 0 H SER A 2 51.590 -16.646 35.551 1.00 79.99 H new ATOM 0 HA SER A 2 53.884 -16.689 34.002 1.00 79.17 H new ATOM 0 HB2 SER A 2 51.048 -15.955 33.088 1.00 77.94 H new ATOM 0 HB3 SER A 2 52.299 -16.673 32.093 1.00 77.94 H new ATOM 0 HG SER A 2 50.773 -18.239 32.849 1.00 78.18 H new ATOM 21 N PHE A 3 54.141 -14.502 32.626 1.00 78.23 N ATOM 22 CA PHE A 3 54.641 -13.207 32.145 1.00 77.62 C ATOM 23 C PHE A 3 53.825 -12.680 30.947 1.00 75.65 C ATOM 24 O PHE A 3 53.225 -13.461 30.203 1.00 74.86 O ATOM 25 CB PHE A 3 56.128 -13.310 31.751 1.00 78.88 C ATOM 26 CG PHE A 3 57.115 -14.006 32.684 1.00 80.03 C ATOM 27 CD1 PHE A 3 56.853 -14.225 34.052 1.00 80.43 C ATOM 28 CD2 PHE A 3 58.344 -14.438 32.146 1.00 80.78 C ATOM 29 CE1 PHE A 3 57.791 -14.899 34.857 1.00 81.52 C ATOM 30 CE2 PHE A 3 59.287 -15.094 32.954 1.00 81.87 C ATOM 31 CZ PHE A 3 59.009 -15.333 34.309 1.00 82.23 C ATOM 0 H PHE A 3 54.508 -15.291 32.094 1.00 78.23 H new ATOM 0 HA PHE A 3 54.530 -12.500 32.967 1.00 77.62 H new ATOM 0 HB2 PHE A 3 56.175 -13.821 30.789 1.00 78.88 H new ATOM 0 HB3 PHE A 3 56.493 -12.295 31.591 1.00 78.88 H new ATOM 0 HD1 PHE A 3 55.928 -13.874 34.485 1.00 80.43 H new ATOM 0 HD2 PHE A 3 58.563 -14.263 31.103 1.00 80.78 H new ATOM 0 HE1 PHE A 3 57.573 -15.083 35.899 1.00 81.52 H new ATOM 0 HE2 PHE A 3 60.228 -15.415 32.532 1.00 81.87 H new ATOM 0 HZ PHE A 3 59.729 -15.848 34.928 1.00 82.23 H new ATOM 41 N THR A 4 53.853 -11.364 30.719 1.00 74.93 N ATOM 42 CA THR A 4 53.132 -10.668 29.628 1.00 73.11 C ATOM 43 C THR A 4 54.068 -9.797 28.766 1.00 72.72 C ATOM 44 O THR A 4 55.155 -9.411 29.211 1.00 73.69 O ATOM 45 CB THR A 4 51.936 -9.884 30.205 1.00 72.25 C ATOM 46 OG1 THR A 4 51.287 -9.132 29.202 1.00 71.40 O ATOM 47 CG2 THR A 4 52.331 -8.915 31.317 1.00 73.13 C ATOM 0 H THR A 4 54.393 -10.725 31.303 1.00 74.93 H new ATOM 0 HA THR A 4 52.737 -11.418 28.943 1.00 73.11 H new ATOM 0 HB THR A 4 51.273 -10.645 30.617 1.00 72.25 H new ATOM 0 HG1 THR A 4 50.532 -8.646 29.595 1.00 71.40 H new ATOM 0 HG21 THR A 4 51.444 -8.396 31.679 1.00 73.13 H new ATOM 0 HG22 THR A 4 52.787 -9.469 32.137 1.00 73.13 H new ATOM 0 HG23 THR A 4 53.044 -8.188 30.929 1.00 73.13 H new ATOM 55 N MET A 5 53.676 -9.511 27.518 1.00 71.36 N ATOM 56 CA MET A 5 54.527 -8.901 26.482 1.00 70.96 C ATOM 57 C MET A 5 54.784 -7.388 26.661 1.00 70.13 C ATOM 58 O MET A 5 53.930 -6.686 27.208 1.00 69.25 O ATOM 59 CB MET A 5 53.952 -9.183 25.075 1.00 70.01 C ATOM 60 CG MET A 5 52.730 -8.337 24.671 1.00 69.41 C ATOM 61 SD MET A 5 51.187 -8.645 25.581 1.00 68.73 S ATOM 62 CE MET A 5 50.587 -10.105 24.684 1.00 68.30 C ATOM 0 H MET A 5 52.730 -9.703 27.189 1.00 71.36 H new ATOM 0 HA MET A 5 55.501 -9.377 26.595 1.00 70.96 H new ATOM 0 HB2 MET A 5 54.741 -9.021 24.341 1.00 70.01 H new ATOM 0 HB3 MET A 5 53.676 -10.236 25.020 1.00 70.01 H new ATOM 0 HG2 MET A 5 52.990 -7.285 24.789 1.00 69.41 H new ATOM 0 HG3 MET A 5 52.538 -8.501 23.611 1.00 69.41 H new ATOM 0 HE1 MET A 5 49.640 -10.432 25.113 1.00 68.30 H new ATOM 0 HE2 MET A 5 50.441 -9.852 23.634 1.00 68.30 H new ATOM 0 HE3 MET A 5 51.319 -10.908 24.765 1.00 68.30 H new ATOM 72 N PRO A 6 55.914 -6.859 26.147 1.00 70.39 N ATOM 73 CA PRO A 6 56.146 -5.429 25.934 1.00 69.49 C ATOM 74 C PRO A 6 55.673 -4.956 24.544 1.00 67.81 C ATOM 75 O PRO A 6 55.502 -5.761 23.623 1.00 67.53 O ATOM 76 CB PRO A 6 57.661 -5.284 26.069 1.00 70.73 C ATOM 77 CG PRO A 6 58.183 -6.571 25.425 1.00 71.75 C ATOM 78 CD PRO A 6 57.115 -7.605 25.788 1.00 71.72 C ATOM 0 HA PRO A 6 55.587 -4.818 26.643 1.00 69.49 H new ATOM 0 HB2 PRO A 6 58.030 -4.396 25.555 1.00 70.73 H new ATOM 0 HB3 PRO A 6 57.968 -5.200 27.111 1.00 70.73 H new ATOM 0 HG2 PRO A 6 58.290 -6.466 24.345 1.00 71.75 H new ATOM 0 HG3 PRO A 6 59.161 -6.849 25.817 1.00 71.75 H new ATOM 0 HD2 PRO A 6 56.920 -8.271 24.948 1.00 71.72 H new ATOM 0 HD3 PRO A 6 57.446 -8.228 26.619 1.00 71.72 H new ATOM 86 N GLY A 7 55.542 -3.636 24.365 1.00 66.78 N ATOM 87 CA GLY A 7 55.258 -2.999 23.071 1.00 65.28 C ATOM 88 C GLY A 7 53.796 -2.623 22.838 1.00 63.97 C ATOM 89 O GLY A 7 53.304 -2.730 21.714 1.00 62.63 O ATOM 0 H GLY A 7 55.632 -2.967 25.130 1.00 66.78 H new ATOM 0 HA2 GLY A 7 55.866 -2.098 22.986 1.00 65.28 H new ATOM 0 HA3 GLY A 7 55.574 -3.673 22.275 1.00 65.28 H new ATOM 93 N LEU A 8 53.093 -2.204 23.893 1.00 64.41 N ATOM 94 CA LEU A 8 51.647 -1.921 23.901 1.00 63.39 C ATOM 95 C LEU A 8 51.284 -0.586 23.210 1.00 62.30 C ATOM 96 O LEU A 8 50.720 0.321 23.831 1.00 62.41 O ATOM 97 CB LEU A 8 51.084 -2.003 25.339 1.00 64.50 C ATOM 98 CG LEU A 8 51.127 -3.357 26.074 1.00 65.32 C ATOM 99 CD1 LEU A 8 50.655 -4.536 25.221 1.00 65.17 C ATOM 100 CD2 LEU A 8 52.501 -3.688 26.655 1.00 66.64 C ATOM 0 H LEU A 8 53.528 -2.045 24.802 1.00 64.41 H new ATOM 0 HA LEU A 8 51.168 -2.696 23.303 1.00 63.39 H new ATOM 0 HB2 LEU A 8 51.625 -1.279 25.948 1.00 64.50 H new ATOM 0 HB3 LEU A 8 50.044 -1.678 25.306 1.00 64.50 H new ATOM 0 HG LEU A 8 50.422 -3.221 26.894 1.00 65.32 H new ATOM 0 HD11 LEU A 8 50.713 -5.454 25.805 1.00 65.17 H new ATOM 0 HD12 LEU A 8 49.624 -4.370 24.909 1.00 65.17 H new ATOM 0 HD13 LEU A 8 51.291 -4.625 24.340 1.00 65.17 H new ATOM 0 HD21 LEU A 8 52.460 -4.654 27.158 1.00 66.64 H new ATOM 0 HD22 LEU A 8 53.236 -3.729 25.851 1.00 66.64 H new ATOM 0 HD23 LEU A 8 52.789 -2.918 27.371 1.00 66.64 H new ATOM 112 N VAL A 9 51.558 -0.471 21.908 1.00 61.30 N ATOM 113 CA VAL A 9 51.288 0.697 21.051 1.00 60.20 C ATOM 114 C VAL A 9 50.590 0.251 19.762 1.00 58.56 C ATOM 115 O VAL A 9 51.173 -0.397 18.894 1.00 58.41 O ATOM 116 CB VAL A 9 52.560 1.530 20.763 1.00 60.91 C ATOM 117 CG1 VAL A 9 52.933 2.367 21.992 1.00 61.78 C ATOM 118 CG2 VAL A 9 53.797 0.713 20.356 1.00 61.96 C ATOM 0 H VAL A 9 51.999 -1.231 21.390 1.00 61.30 H new ATOM 0 HA VAL A 9 50.617 1.362 21.595 1.00 60.20 H new ATOM 0 HB VAL A 9 52.293 2.150 19.907 1.00 60.91 H new ATOM 0 HG11 VAL A 9 53.829 2.949 21.778 1.00 61.78 H new ATOM 0 HG12 VAL A 9 52.112 3.042 22.236 1.00 61.78 H new ATOM 0 HG13 VAL A 9 53.123 1.706 22.838 1.00 61.78 H new ATOM 0 HG21 VAL A 9 54.635 1.387 20.176 1.00 61.96 H new ATOM 0 HG22 VAL A 9 54.054 0.019 21.156 1.00 61.96 H new ATOM 0 HG23 VAL A 9 53.580 0.153 19.446 1.00 61.96 H new ATOM 128 N ASP A 10 49.301 0.567 19.668 1.00 57.36 N ATOM 129 CA ASP A 10 48.411 0.179 18.565 1.00 55.65 C ATOM 130 C ASP A 10 48.247 1.344 17.570 1.00 54.54 C ATOM 131 O ASP A 10 47.406 2.227 17.754 1.00 53.78 O ATOM 132 CB ASP A 10 47.066 -0.294 19.140 1.00 54.97 C ATOM 133 CG ASP A 10 47.226 -1.468 20.106 1.00 55.34 C ATOM 134 OD1 ASP A 10 47.244 -2.644 19.667 1.00 55.24 O ATOM 135 OD2 ASP A 10 47.313 -1.224 21.334 1.00 55.84 O ATOM 0 H ASP A 10 48.826 1.120 20.381 1.00 57.36 H new ATOM 0 HA ASP A 10 48.848 -0.650 18.008 1.00 55.65 H new ATOM 0 HB2 ASP A 10 46.583 0.535 19.657 1.00 54.97 H new ATOM 0 HB3 ASP A 10 46.407 -0.587 18.322 1.00 54.97 H new ATOM 140 N SER A 11 49.087 1.373 16.532 1.00 54.56 N ATOM 141 CA SER A 11 49.266 2.519 15.616 1.00 53.90 C ATOM 142 C SER A 11 49.183 2.159 14.121 1.00 52.68 C ATOM 143 O SER A 11 49.685 2.892 13.264 1.00 52.84 O ATOM 144 CB SER A 11 50.558 3.264 15.973 1.00 55.23 C ATOM 145 OG SER A 11 51.689 2.414 15.876 1.00 56.20 O ATOM 0 H SER A 11 49.682 0.580 16.293 1.00 54.56 H new ATOM 0 HA SER A 11 48.416 3.185 15.766 1.00 53.90 H new ATOM 0 HB2 SER A 11 50.684 4.117 15.306 1.00 55.23 H new ATOM 0 HB3 SER A 11 50.484 3.659 16.986 1.00 55.23 H new ATOM 0 HG SER A 11 52.497 2.917 16.108 1.00 56.20 H new ATOM 151 N ASN A 12 48.533 1.038 13.797 1.00 51.55 N ATOM 152 CA ASN A 12 48.226 0.605 12.429 1.00 50.30 C ATOM 153 C ASN A 12 47.265 1.614 11.753 1.00 48.75 C ATOM 154 O ASN A 12 46.235 1.941 12.360 1.00 47.96 O ATOM 155 CB ASN A 12 47.601 -0.803 12.545 1.00 49.89 C ATOM 156 CG ASN A 12 47.403 -1.573 11.249 1.00 49.55 C ATOM 157 OD1 ASN A 12 47.907 -1.234 10.185 1.00 49.63 O ATOM 158 ND2 ASN A 12 46.703 -2.680 11.330 1.00 49.33 N ATOM 0 H ASN A 12 48.194 0.384 14.503 1.00 51.55 H new ATOM 0 HA ASN A 12 49.119 0.567 11.804 1.00 50.30 H new ATOM 0 HB2 ASN A 12 48.231 -1.401 13.203 1.00 49.89 H new ATOM 0 HB3 ASN A 12 46.632 -0.705 13.034 1.00 49.89 H new ATOM 0 HD21 ASN A 12 46.576 -3.264 10.504 1.00 49.33 H new ATOM 0 HD22 ASN A 12 46.286 -2.956 12.219 1.00 49.33 H new ATOM 165 N PRO A 13 47.534 2.117 10.530 1.00 48.36 N ATOM 166 CA PRO A 13 46.587 2.970 9.807 1.00 46.95 C ATOM 167 C PRO A 13 45.265 2.243 9.528 1.00 45.33 C ATOM 168 O PRO A 13 45.216 1.009 9.478 1.00 45.32 O ATOM 169 CB PRO A 13 47.296 3.386 8.513 1.00 47.19 C ATOM 170 CG PRO A 13 48.337 2.290 8.302 1.00 48.40 C ATOM 171 CD PRO A 13 48.735 1.925 9.729 1.00 49.35 C ATOM 0 HA PRO A 13 46.312 3.843 10.399 1.00 46.95 H new ATOM 0 HB2 PRO A 13 46.600 3.444 7.676 1.00 47.19 H new ATOM 0 HB3 PRO A 13 47.761 4.367 8.609 1.00 47.19 H new ATOM 0 HG2 PRO A 13 47.923 1.436 7.766 1.00 48.40 H new ATOM 0 HG3 PRO A 13 49.189 2.647 7.723 1.00 48.40 H new ATOM 0 HD2 PRO A 13 49.085 0.894 9.787 1.00 49.35 H new ATOM 0 HD3 PRO A 13 49.548 2.558 10.084 1.00 49.35 H new ATOM 179 N ALA A 14 44.183 3.002 9.353 1.00 44.03 N ATOM 180 CA ALA A 14 42.844 2.453 9.142 1.00 42.43 C ATOM 181 C ALA A 14 42.788 1.535 7.894 1.00 41.72 C ATOM 182 O ALA A 14 43.278 1.936 6.830 1.00 41.97 O ATOM 183 CB ALA A 14 41.849 3.612 9.049 1.00 41.70 C ATOM 0 H ALA A 14 44.212 4.022 9.354 1.00 44.03 H new ATOM 0 HA ALA A 14 42.575 1.820 9.987 1.00 42.43 H new ATOM 0 HB1 ALA A 14 40.845 3.218 8.891 1.00 41.70 H new ATOM 0 HB2 ALA A 14 41.872 4.187 9.975 1.00 41.70 H new ATOM 0 HB3 ALA A 14 42.120 4.258 8.214 1.00 41.70 H new ATOM 189 N PRO A 15 42.223 0.315 7.997 1.00 40.98 N ATOM 190 CA PRO A 15 42.278 -0.699 6.945 1.00 40.56 C ATOM 191 C PRO A 15 41.239 -0.459 5.836 1.00 39.08 C ATOM 192 O PRO A 15 40.294 0.313 6.034 1.00 38.16 O ATOM 193 CB PRO A 15 42.015 -2.020 7.676 1.00 40.42 C ATOM 194 CG PRO A 15 41.036 -1.611 8.772 1.00 39.96 C ATOM 195 CD PRO A 15 41.562 -0.236 9.172 1.00 40.73 C ATOM 0 HA PRO A 15 43.238 -0.685 6.429 1.00 40.56 H new ATOM 0 HB2 PRO A 15 41.588 -2.772 7.012 1.00 40.42 H new ATOM 0 HB3 PRO A 15 42.931 -2.443 8.089 1.00 40.42 H new ATOM 0 HG2 PRO A 15 40.010 -1.565 8.406 1.00 39.96 H new ATOM 0 HG3 PRO A 15 41.045 -2.310 9.608 1.00 39.96 H new ATOM 0 HD2 PRO A 15 40.747 0.411 9.497 1.00 40.73 H new ATOM 0 HD3 PRO A 15 42.258 -0.315 10.007 1.00 40.73 H new ATOM 203 N PRO A 16 41.357 -1.152 4.687 1.00 38.92 N ATOM 204 CA PRO A 16 40.310 -1.179 3.673 1.00 37.63 C ATOM 205 C PRO A 16 39.028 -1.857 4.182 1.00 36.26 C ATOM 206 O PRO A 16 39.063 -2.740 5.046 1.00 36.24 O ATOM 207 CB PRO A 16 40.909 -1.921 2.475 1.00 38.20 C ATOM 208 CG PRO A 16 41.934 -2.851 3.123 1.00 39.46 C ATOM 209 CD PRO A 16 42.461 -2.013 4.287 1.00 40.11 C ATOM 0 HA PRO A 16 40.003 -0.169 3.401 1.00 37.63 H new ATOM 0 HB2 PRO A 16 40.150 -2.478 1.925 1.00 38.20 H new ATOM 0 HB3 PRO A 16 41.376 -1.235 1.768 1.00 38.20 H new ATOM 0 HG2 PRO A 16 41.478 -3.779 3.467 1.00 39.46 H new ATOM 0 HG3 PRO A 16 42.729 -3.124 2.429 1.00 39.46 H new ATOM 0 HD2 PRO A 16 42.781 -2.648 5.113 1.00 40.11 H new ATOM 0 HD3 PRO A 16 43.327 -1.424 3.984 1.00 40.11 H new ATOM 217 N GLU A 17 37.896 -1.445 3.614 1.00 35.24 N ATOM 218 CA GLU A 17 36.558 -1.921 3.969 1.00 34.02 C ATOM 219 C GLU A 17 36.364 -3.422 3.691 1.00 33.88 C ATOM 220 O GLU A 17 36.703 -3.935 2.619 1.00 34.40 O ATOM 221 CB GLU A 17 35.507 -1.057 3.247 1.00 33.31 C ATOM 222 CG GLU A 17 34.070 -1.556 3.450 1.00 32.47 C ATOM 223 CD GLU A 17 33.051 -0.522 2.953 1.00 32.00 C ATOM 224 OE1 GLU A 17 32.822 -0.434 1.724 1.00 31.93 O ATOM 225 OE2 GLU A 17 32.454 0.211 3.787 1.00 31.84 O ATOM 0 H GLU A 17 37.883 -0.748 2.870 1.00 35.24 H new ATOM 0 HA GLU A 17 36.430 -1.813 5.046 1.00 34.02 H new ATOM 0 HB2 GLU A 17 35.582 -0.030 3.605 1.00 33.31 H new ATOM 0 HB3 GLU A 17 35.731 -1.040 2.180 1.00 33.31 H new ATOM 0 HG2 GLU A 17 33.929 -2.496 2.916 1.00 32.47 H new ATOM 0 HG3 GLU A 17 33.899 -1.761 4.507 1.00 32.47 H new ATOM 232 N SER A 18 35.765 -4.108 4.664 1.00 33.29 N ATOM 233 CA SER A 18 35.393 -5.524 4.643 1.00 33.18 C ATOM 234 C SER A 18 33.866 -5.690 4.705 1.00 31.70 C ATOM 235 O SER A 18 33.154 -4.762 5.100 1.00 30.78 O ATOM 236 CB SER A 18 36.100 -6.191 5.823 1.00 34.05 C ATOM 237 OG SER A 18 35.833 -7.576 5.939 1.00 34.31 O ATOM 0 H SER A 18 35.510 -3.662 5.545 1.00 33.29 H new ATOM 0 HA SER A 18 35.704 -6.000 3.713 1.00 33.18 H new ATOM 0 HB2 SER A 18 37.175 -6.045 5.720 1.00 34.05 H new ATOM 0 HB3 SER A 18 35.797 -5.694 6.744 1.00 34.05 H new ATOM 0 HG SER A 18 36.316 -7.939 6.711 1.00 34.31 H new ATOM 243 N GLN A 19 33.340 -6.857 4.327 1.00 31.61 N ATOM 244 CA GLN A 19 31.895 -7.130 4.330 1.00 30.43 C ATOM 245 C GLN A 19 31.328 -7.117 5.760 1.00 29.31 C ATOM 246 O GLN A 19 31.676 -7.967 6.586 1.00 29.72 O ATOM 247 CB GLN A 19 31.599 -8.474 3.640 1.00 31.18 C ATOM 248 CG GLN A 19 32.071 -8.562 2.180 1.00 31.95 C ATOM 249 CD GLN A 19 31.446 -7.499 1.281 1.00 31.75 C ATOM 250 OE1 GLN A 19 30.272 -7.562 0.932 1.00 31.25 O ATOM 251 NE2 GLN A 19 32.182 -6.494 0.868 1.00 32.25 N ATOM 0 H GLN A 19 33.904 -7.645 4.008 1.00 31.61 H new ATOM 0 HA GLN A 19 31.402 -6.336 3.769 1.00 30.43 H new ATOM 0 HB2 GLN A 19 32.074 -9.272 4.210 1.00 31.18 H new ATOM 0 HB3 GLN A 19 30.525 -8.655 3.672 1.00 31.18 H new ATOM 0 HG2 GLN A 19 33.156 -8.463 2.149 1.00 31.95 H new ATOM 0 HG3 GLN A 19 31.830 -9.549 1.786 1.00 31.95 H new ATOM 0 HE21 GLN A 19 33.160 -6.428 1.150 1.00 32.25 H new ATOM 0 HE22 GLN A 19 31.776 -5.779 0.265 1.00 32.25 H new ATOM 260 N GLU A 20 30.454 -6.157 6.062 1.00 28.00 N ATOM 261 CA GLU A 20 29.820 -5.975 7.374 1.00 26.93 C ATOM 262 C GLU A 20 28.336 -5.604 7.248 1.00 25.16 C ATOM 263 O GLU A 20 27.925 -4.966 6.270 1.00 24.64 O ATOM 264 CB GLU A 20 30.551 -4.890 8.187 1.00 27.18 C ATOM 265 CG GLU A 20 31.930 -5.341 8.691 1.00 28.10 C ATOM 266 CD GLU A 20 32.604 -4.236 9.507 1.00 28.39 C ATOM 267 OE1 GLU A 20 32.046 -3.789 10.532 1.00 28.25 O ATOM 268 OE2 GLU A 20 33.720 -3.792 9.137 1.00 28.92 O ATOM 0 H GLU A 20 30.156 -5.460 5.380 1.00 28.00 H new ATOM 0 HA GLU A 20 29.890 -6.930 7.894 1.00 26.93 H new ATOM 0 HB2 GLU A 20 30.670 -4.000 7.569 1.00 27.18 H new ATOM 0 HB3 GLU A 20 29.934 -4.606 9.040 1.00 27.18 H new ATOM 0 HG2 GLU A 20 31.822 -6.236 9.304 1.00 28.10 H new ATOM 0 HG3 GLU A 20 32.561 -5.609 7.844 1.00 28.10 H new ATOM 275 N LYS A 21 27.536 -5.974 8.255 1.00 24.33 N ATOM 276 CA LYS A 21 26.128 -5.571 8.373 1.00 22.64 C ATOM 277 C LYS A 21 25.986 -4.061 8.617 1.00 21.33 C ATOM 278 O LYS A 21 26.871 -3.412 9.182 1.00 21.72 O ATOM 279 CB LYS A 21 25.407 -6.389 9.461 1.00 22.65 C ATOM 280 CG LYS A 21 24.991 -7.806 9.027 1.00 22.53 C ATOM 281 CD LYS A 21 26.080 -8.882 9.138 1.00 23.84 C ATOM 282 CE LYS A 21 25.485 -10.238 8.737 1.00 23.96 C ATOM 283 NZ LYS A 21 26.395 -11.363 9.059 1.00 25.44 N ATOM 0 H LYS A 21 27.851 -6.569 9.021 1.00 24.33 H new ATOM 0 HA LYS A 21 25.645 -5.787 7.420 1.00 22.64 H new ATOM 0 HB2 LYS A 21 26.059 -6.466 10.331 1.00 22.65 H new ATOM 0 HB3 LYS A 21 24.517 -5.844 9.777 1.00 22.65 H new ATOM 0 HG2 LYS A 21 24.138 -8.115 9.630 1.00 22.53 H new ATOM 0 HG3 LYS A 21 24.651 -7.764 7.992 1.00 22.53 H new ATOM 0 HD2 LYS A 21 26.922 -8.634 8.491 1.00 23.84 H new ATOM 0 HD3 LYS A 21 26.464 -8.926 10.157 1.00 23.84 H new ATOM 0 HE2 LYS A 21 24.535 -10.383 9.251 1.00 23.96 H new ATOM 0 HE3 LYS A 21 25.273 -10.238 7.668 1.00 23.96 H new ATOM 0 HZ1 LYS A 21 25.954 -12.260 8.771 1.00 25.44 H new ATOM 0 HZ2 LYS A 21 27.293 -11.240 8.549 1.00 25.44 H new ATOM 0 HZ3 LYS A 21 26.578 -11.380 10.083 1.00 25.44 H new ATOM 297 N LYS A 22 24.864 -3.503 8.156 1.00 19.92 N ATOM 298 CA LYS A 22 24.588 -2.058 8.045 1.00 18.65 C ATOM 299 C LYS A 22 23.579 -1.559 9.102 1.00 17.19 C ATOM 300 O LYS A 22 22.869 -2.380 9.694 1.00 16.96 O ATOM 301 CB LYS A 22 24.113 -1.774 6.603 1.00 18.27 C ATOM 302 CG LYS A 22 25.166 -2.025 5.503 1.00 19.61 C ATOM 303 CD LYS A 22 26.387 -1.089 5.547 1.00 20.63 C ATOM 304 CE LYS A 22 27.577 -1.656 6.334 1.00 22.01 C ATOM 305 NZ LYS A 22 28.672 -0.662 6.397 1.00 23.04 N ATOM 0 H LYS A 22 24.081 -4.070 7.832 1.00 19.92 H new ATOM 0 HA LYS A 22 25.502 -1.500 8.250 1.00 18.65 H new ATOM 0 HB2 LYS A 22 23.240 -2.394 6.396 1.00 18.27 H new ATOM 0 HB3 LYS A 22 23.788 -0.735 6.542 1.00 18.27 H new ATOM 0 HG2 LYS A 22 25.514 -3.055 5.582 1.00 19.61 H new ATOM 0 HG3 LYS A 22 24.685 -1.924 4.530 1.00 19.61 H new ATOM 0 HD2 LYS A 22 26.707 -0.877 4.527 1.00 20.63 H new ATOM 0 HD3 LYS A 22 26.089 -0.140 5.992 1.00 20.63 H new ATOM 0 HE2 LYS A 22 27.261 -1.923 7.342 1.00 22.01 H new ATOM 0 HE3 LYS A 22 27.933 -2.570 5.859 1.00 22.01 H new ATOM 0 HZ1 LYS A 22 29.471 -1.059 6.932 1.00 23.04 H new ATOM 0 HZ2 LYS A 22 28.984 -0.427 5.433 1.00 23.04 H new ATOM 0 HZ3 LYS A 22 28.332 0.199 6.870 1.00 23.04 H new ATOM 319 N PRO A 23 23.501 -0.233 9.348 1.00 16.42 N ATOM 320 CA PRO A 23 22.495 0.399 10.208 1.00 15.16 C ATOM 321 C PRO A 23 21.050 -0.052 9.945 1.00 13.72 C ATOM 322 O PRO A 23 20.682 -0.362 8.808 1.00 13.51 O ATOM 323 CB PRO A 23 22.650 1.901 9.965 1.00 14.98 C ATOM 324 CG PRO A 23 24.138 2.051 9.663 1.00 16.16 C ATOM 325 CD PRO A 23 24.453 0.775 8.885 1.00 17.02 C ATOM 0 HA PRO A 23 22.668 0.108 11.244 1.00 15.16 H new ATOM 0 HB2 PRO A 23 22.034 2.240 9.133 1.00 14.98 H new ATOM 0 HB3 PRO A 23 22.355 2.483 10.838 1.00 14.98 H new ATOM 0 HG2 PRO A 23 24.344 2.945 9.075 1.00 16.16 H new ATOM 0 HG3 PRO A 23 24.731 2.126 10.575 1.00 16.16 H new ATOM 0 HD2 PRO A 23 24.354 0.939 7.812 1.00 17.02 H new ATOM 0 HD3 PRO A 23 25.479 0.453 9.065 1.00 17.02 H new ATOM 333 N LEU A 24 20.226 -0.088 10.994 1.00 12.98 N ATOM 334 CA LEU A 24 18.914 -0.746 10.965 1.00 11.82 C ATOM 335 C LEU A 24 17.803 0.163 10.417 1.00 10.47 C ATOM 336 O LEU A 24 17.800 1.382 10.635 1.00 10.38 O ATOM 337 CB LEU A 24 18.551 -1.304 12.356 1.00 12.19 C ATOM 338 CG LEU A 24 19.263 -2.619 12.736 1.00 13.17 C ATOM 339 CD1 LEU A 24 20.738 -2.434 13.101 1.00 14.29 C ATOM 340 CD2 LEU A 24 18.554 -3.242 13.936 1.00 13.52 C ATOM 0 H LEU A 24 20.449 0.340 11.893 1.00 12.98 H new ATOM 0 HA LEU A 24 18.994 -1.581 10.269 1.00 11.82 H new ATOM 0 HB2 LEU A 24 18.788 -0.550 13.107 1.00 12.19 H new ATOM 0 HB3 LEU A 24 17.474 -1.467 12.396 1.00 12.19 H new ATOM 0 HG LEU A 24 19.220 -3.259 11.855 1.00 13.17 H new ATOM 0 HD11 LEU A 24 21.173 -3.400 13.357 1.00 14.29 H new ATOM 0 HD12 LEU A 24 21.272 -2.009 12.252 1.00 14.29 H new ATOM 0 HD13 LEU A 24 20.820 -1.761 13.955 1.00 14.29 H new ATOM 0 HD21 LEU A 24 19.052 -4.172 14.210 1.00 13.52 H new ATOM 0 HD22 LEU A 24 18.588 -2.550 14.778 1.00 13.52 H new ATOM 0 HD23 LEU A 24 17.515 -3.449 13.678 1.00 13.52 H new ATOM 352 N LYS A 25 16.828 -0.443 9.727 1.00 9.88 N ATOM 353 CA LYS A 25 15.671 0.250 9.134 1.00 9.05 C ATOM 354 C LYS A 25 14.661 0.644 10.235 1.00 7.90 C ATOM 355 O LYS A 25 14.233 -0.245 10.980 1.00 7.86 O ATOM 356 CB LYS A 25 15.008 -0.635 8.055 1.00 9.81 C ATOM 357 CG LYS A 25 15.965 -1.064 6.926 1.00 11.11 C ATOM 358 CD LYS A 25 15.261 -1.995 5.928 1.00 12.31 C ATOM 359 CE LYS A 25 16.271 -2.588 4.938 1.00 13.63 C ATOM 360 NZ LYS A 25 15.663 -3.659 4.114 1.00 15.04 N ATOM 0 H LYS A 25 16.819 -1.449 9.561 1.00 9.88 H new ATOM 0 HA LYS A 25 16.016 1.164 8.651 1.00 9.05 H new ATOM 0 HB2 LYS A 25 14.600 -1.527 8.531 1.00 9.81 H new ATOM 0 HB3 LYS A 25 14.168 -0.093 7.620 1.00 9.81 H new ATOM 0 HG2 LYS A 25 16.336 -0.182 6.405 1.00 11.11 H new ATOM 0 HG3 LYS A 25 16.831 -1.571 7.352 1.00 11.11 H new ATOM 0 HD2 LYS A 25 14.756 -2.798 6.465 1.00 12.31 H new ATOM 0 HD3 LYS A 25 14.494 -1.442 5.386 1.00 12.31 H new ATOM 0 HE2 LYS A 25 16.650 -1.799 4.288 1.00 13.63 H new ATOM 0 HE3 LYS A 25 17.125 -2.989 5.485 1.00 13.63 H new ATOM 0 HZ1 LYS A 25 16.374 -4.037 3.456 1.00 15.04 H new ATOM 0 HZ2 LYS A 25 15.323 -4.423 4.733 1.00 15.04 H new ATOM 0 HZ3 LYS A 25 14.864 -3.270 3.574 1.00 15.04 H new ATOM 374 N PRO A 26 14.279 1.932 10.370 1.00 7.41 N ATOM 375 CA PRO A 26 13.409 2.401 11.450 1.00 6.46 C ATOM 376 C PRO A 26 11.983 1.849 11.332 1.00 5.72 C ATOM 377 O PRO A 26 11.447 1.712 10.232 1.00 6.26 O ATOM 378 CB PRO A 26 13.421 3.930 11.367 1.00 6.97 C ATOM 379 CG PRO A 26 13.717 4.200 9.892 1.00 7.98 C ATOM 380 CD PRO A 26 14.652 3.052 9.514 1.00 8.24 C ATOM 0 HA PRO A 26 13.773 2.048 12.415 1.00 6.46 H new ATOM 0 HB2 PRO A 26 12.465 4.357 11.670 1.00 6.97 H new ATOM 0 HB3 PRO A 26 14.183 4.362 12.016 1.00 6.97 H new ATOM 0 HG2 PRO A 26 12.808 4.195 9.290 1.00 7.98 H new ATOM 0 HG3 PRO A 26 14.190 5.171 9.746 1.00 7.98 H new ATOM 0 HD2 PRO A 26 14.544 2.791 8.461 1.00 8.24 H new ATOM 0 HD3 PRO A 26 15.694 3.331 9.668 1.00 8.24 H new ATOM 388 N CYS A 27 11.355 1.578 12.478 1.00 5.17 N ATOM 389 CA CYS A 27 10.065 0.884 12.591 1.00 5.24 C ATOM 390 C CYS A 27 8.992 1.727 13.314 1.00 3.91 C ATOM 391 O CYS A 27 8.147 1.208 14.049 1.00 4.53 O ATOM 392 CB CYS A 27 10.311 -0.494 13.222 1.00 6.64 C ATOM 393 SG CYS A 27 11.380 -1.464 12.116 1.00 8.44 S ATOM 0 H CYS A 27 11.741 1.843 13.384 1.00 5.17 H new ATOM 0 HA CYS A 27 9.640 0.735 11.598 1.00 5.24 H new ATOM 0 HB2 CYS A 27 10.781 -0.383 14.199 1.00 6.64 H new ATOM 0 HB3 CYS A 27 9.364 -1.011 13.381 1.00 6.64 H new ATOM 0 HG CYS A 27 12.444 -0.776 11.828 1.00 8.44 H new ATOM 399 N CYS A 28 9.014 3.043 13.100 1.00 2.76 N ATOM 400 CA CYS A 28 7.983 3.977 13.564 1.00 2.14 C ATOM 401 C CYS A 28 6.659 3.846 12.781 1.00 1.96 C ATOM 402 O CYS A 28 5.622 4.302 13.264 1.00 2.33 O ATOM 403 CB CYS A 28 8.535 5.406 13.466 1.00 3.11 C ATOM 404 SG CYS A 28 10.096 5.551 14.387 1.00 4.13 S ATOM 0 H CYS A 28 9.767 3.502 12.587 1.00 2.76 H new ATOM 0 HA CYS A 28 7.744 3.733 14.599 1.00 2.14 H new ATOM 0 HB2 CYS A 28 8.697 5.668 12.421 1.00 3.11 H new ATOM 0 HB3 CYS A 28 7.805 6.112 13.862 1.00 3.11 H new ATOM 0 HG CYS A 28 10.546 6.767 14.289 1.00 4.13 H new ATOM 410 N ALA A 29 6.693 3.224 11.600 1.00 1.70 N ATOM 411 CA ALA A 29 5.560 2.917 10.731 1.00 1.68 C ATOM 412 C ALA A 29 5.691 1.478 10.176 1.00 1.39 C ATOM 413 O ALA A 29 6.308 0.616 10.812 1.00 1.41 O ATOM 414 CB ALA A 29 5.512 4.008 9.646 1.00 2.08 C ATOM 0 H ALA A 29 7.574 2.901 11.201 1.00 1.70 H new ATOM 0 HA ALA A 29 4.611 2.929 11.267 1.00 1.68 H new ATOM 0 HB1 ALA A 29 4.676 3.815 8.973 1.00 2.08 H new ATOM 0 HB2 ALA A 29 5.382 4.983 10.116 1.00 2.08 H new ATOM 0 HB3 ALA A 29 6.443 3.999 9.080 1.00 2.08 H new ATOM 420 N SER A 30 5.102 1.204 9.008 1.00 1.28 N ATOM 421 CA SER A 30 5.096 -0.101 8.321 1.00 1.11 C ATOM 422 C SER A 30 5.791 -0.027 6.943 1.00 0.97 C ATOM 423 O SER A 30 5.130 -0.084 5.896 1.00 1.07 O ATOM 424 CB SER A 30 3.660 -0.628 8.249 1.00 1.29 C ATOM 425 OG SER A 30 2.773 0.346 7.730 1.00 2.70 O ATOM 0 H SER A 30 4.591 1.917 8.487 1.00 1.28 H new ATOM 0 HA SER A 30 5.684 -0.816 8.896 1.00 1.11 H new ATOM 0 HB2 SER A 30 3.630 -1.519 7.622 1.00 1.29 H new ATOM 0 HB3 SER A 30 3.331 -0.927 9.244 1.00 1.29 H new ATOM 0 HG SER A 30 2.627 0.180 6.775 1.00 2.70 H new ATOM 431 N PRO A 31 7.131 0.148 6.912 1.00 0.89 N ATOM 432 CA PRO A 31 7.883 0.457 5.692 1.00 0.91 C ATOM 433 C PRO A 31 7.760 -0.597 4.582 1.00 0.73 C ATOM 434 O PRO A 31 7.793 -0.231 3.404 1.00 0.77 O ATOM 435 CB PRO A 31 9.341 0.639 6.140 1.00 1.11 C ATOM 436 CG PRO A 31 9.421 -0.123 7.461 1.00 1.08 C ATOM 437 CD PRO A 31 8.040 0.130 8.053 1.00 1.00 C ATOM 0 HA PRO A 31 7.472 1.355 5.230 1.00 0.91 H new ATOM 0 HB2 PRO A 31 10.037 0.236 5.405 1.00 1.11 H new ATOM 0 HB3 PRO A 31 9.589 1.692 6.271 1.00 1.11 H new ATOM 0 HG2 PRO A 31 9.612 -1.185 7.309 1.00 1.08 H new ATOM 0 HG3 PRO A 31 10.216 0.255 8.103 1.00 1.08 H new ATOM 0 HD2 PRO A 31 7.766 -0.652 8.762 1.00 1.00 H new ATOM 0 HD3 PRO A 31 8.011 1.076 8.594 1.00 1.00 H new ATOM 445 N GLU A 32 7.555 -1.878 4.906 1.00 0.64 N ATOM 446 CA GLU A 32 7.369 -2.912 3.878 1.00 0.59 C ATOM 447 C GLU A 32 6.053 -2.747 3.126 1.00 0.55 C ATOM 448 O GLU A 32 6.039 -2.953 1.910 1.00 0.50 O ATOM 449 CB GLU A 32 7.442 -4.331 4.462 1.00 0.78 C ATOM 450 CG GLU A 32 8.806 -4.656 5.066 1.00 2.01 C ATOM 451 CD GLU A 32 9.946 -4.480 4.057 1.00 3.64 C ATOM 452 OE1 GLU A 32 9.802 -4.931 2.890 1.00 5.01 O ATOM 453 OE2 GLU A 32 10.983 -3.874 4.424 1.00 4.46 O ATOM 0 H GLU A 32 7.514 -2.224 5.865 1.00 0.64 H new ATOM 0 HA GLU A 32 8.193 -2.778 3.177 1.00 0.59 H new ATOM 0 HB2 GLU A 32 6.675 -4.443 5.228 1.00 0.78 H new ATOM 0 HB3 GLU A 32 7.216 -5.053 3.677 1.00 0.78 H new ATOM 0 HG2 GLU A 32 8.983 -4.011 5.927 1.00 2.01 H new ATOM 0 HG3 GLU A 32 8.803 -5.683 5.432 1.00 2.01 H new ATOM 460 N THR A 33 4.976 -2.316 3.802 1.00 0.65 N ATOM 461 CA THR A 33 3.710 -2.019 3.114 1.00 0.64 C ATOM 462 C THR A 33 3.838 -0.793 2.207 1.00 0.60 C ATOM 463 O THR A 33 3.290 -0.787 1.109 1.00 0.54 O ATOM 464 CB THR A 33 2.505 -1.820 4.052 1.00 0.78 C ATOM 465 OG1 THR A 33 2.600 -0.627 4.796 1.00 0.83 O ATOM 466 CG2 THR A 33 2.261 -2.977 5.016 1.00 0.80 C ATOM 0 H THR A 33 4.956 -2.167 4.811 1.00 0.65 H new ATOM 0 HA THR A 33 3.512 -2.912 2.521 1.00 0.64 H new ATOM 0 HB THR A 33 1.654 -1.769 3.373 1.00 0.78 H new ATOM 0 HG1 THR A 33 3.513 -0.526 5.137 1.00 0.83 H new ATOM 0 HG21 THR A 33 1.395 -2.755 5.639 1.00 0.80 H new ATOM 0 HG22 THR A 33 2.076 -3.890 4.450 1.00 0.80 H new ATOM 0 HG23 THR A 33 3.138 -3.114 5.649 1.00 0.80 H new ATOM 474 N LYS A 34 4.612 0.219 2.624 1.00 0.69 N ATOM 475 CA LYS A 34 4.930 1.427 1.839 1.00 0.75 C ATOM 476 C LYS A 34 5.691 1.077 0.554 1.00 0.63 C ATOM 477 O LYS A 34 5.236 1.433 -0.536 1.00 0.63 O ATOM 478 CB LYS A 34 5.658 2.425 2.768 1.00 1.01 C ATOM 479 CG LYS A 34 6.663 3.367 2.088 1.00 1.02 C ATOM 480 CD LYS A 34 7.256 4.348 3.114 1.00 1.85 C ATOM 481 CE LYS A 34 8.530 5.035 2.610 1.00 2.13 C ATOM 482 NZ LYS A 34 8.296 5.875 1.416 1.00 2.57 N ATOM 0 H LYS A 34 5.049 0.222 3.546 1.00 0.69 H new ATOM 0 HA LYS A 34 4.022 1.912 1.482 1.00 0.75 H new ATOM 0 HB2 LYS A 34 4.908 3.031 3.276 1.00 1.01 H new ATOM 0 HB3 LYS A 34 6.184 1.858 3.537 1.00 1.01 H new ATOM 0 HG2 LYS A 34 7.462 2.786 1.627 1.00 1.02 H new ATOM 0 HG3 LYS A 34 6.170 3.920 1.289 1.00 1.02 H new ATOM 0 HD2 LYS A 34 6.512 5.106 3.357 1.00 1.85 H new ATOM 0 HD3 LYS A 34 7.478 3.812 4.037 1.00 1.85 H new ATOM 0 HE2 LYS A 34 8.944 5.653 3.407 1.00 2.13 H new ATOM 0 HE3 LYS A 34 9.277 4.277 2.374 1.00 2.13 H new ATOM 0 HZ1 LYS A 34 9.191 6.314 1.120 1.00 2.57 H new ATOM 0 HZ2 LYS A 34 7.927 5.285 0.643 1.00 2.57 H new ATOM 0 HZ3 LYS A 34 7.605 6.618 1.644 1.00 2.57 H new ATOM 496 N LYS A 35 6.788 0.314 0.666 1.00 0.59 N ATOM 497 CA LYS A 35 7.541 -0.189 -0.497 1.00 0.56 C ATOM 498 C LYS A 35 6.645 -1.038 -1.413 1.00 0.44 C ATOM 499 O LYS A 35 6.595 -0.787 -2.612 1.00 0.55 O ATOM 500 CB LYS A 35 8.794 -0.973 -0.048 1.00 0.67 C ATOM 501 CG LYS A 35 10.090 -0.145 0.077 1.00 0.91 C ATOM 502 CD LYS A 35 10.299 0.567 1.424 1.00 1.32 C ATOM 503 CE LYS A 35 11.755 1.059 1.532 1.00 1.79 C ATOM 504 NZ LYS A 35 12.133 1.346 2.938 1.00 3.45 N ATOM 0 H LYS A 35 7.179 0.027 1.563 1.00 0.59 H new ATOM 0 HA LYS A 35 7.879 0.671 -1.076 1.00 0.56 H new ATOM 0 HB2 LYS A 35 8.585 -1.435 0.917 1.00 0.67 H new ATOM 0 HB3 LYS A 35 8.968 -1.782 -0.758 1.00 0.67 H new ATOM 0 HG2 LYS A 35 10.939 -0.805 -0.100 1.00 0.91 H new ATOM 0 HG3 LYS A 35 10.098 0.604 -0.714 1.00 0.91 H new ATOM 0 HD2 LYS A 35 9.613 1.410 1.511 1.00 1.32 H new ATOM 0 HD3 LYS A 35 10.073 -0.114 2.245 1.00 1.32 H new ATOM 0 HE2 LYS A 35 12.426 0.304 1.121 1.00 1.79 H new ATOM 0 HE3 LYS A 35 11.881 1.959 0.930 1.00 1.79 H new ATOM 0 HZ1 LYS A 35 13.119 1.675 2.972 1.00 3.45 H new ATOM 0 HZ2 LYS A 35 11.509 2.084 3.322 1.00 3.45 H new ATOM 0 HZ3 LYS A 35 12.037 0.481 3.507 1.00 3.45 H new ATOM 518 N ALA A 36 5.866 -1.970 -0.859 1.00 0.41 N ATOM 519 CA ALA A 36 4.981 -2.845 -1.640 1.00 0.41 C ATOM 520 C ALA A 36 3.841 -2.087 -2.356 1.00 0.35 C ATOM 521 O ALA A 36 3.513 -2.420 -3.499 1.00 0.34 O ATOM 522 CB ALA A 36 4.431 -3.939 -0.718 1.00 0.52 C ATOM 0 H ALA A 36 5.829 -2.141 0.146 1.00 0.41 H new ATOM 0 HA ALA A 36 5.572 -3.290 -2.440 1.00 0.41 H new ATOM 0 HB1 ALA A 36 3.772 -4.596 -1.286 1.00 0.52 H new ATOM 0 HB2 ALA A 36 5.258 -4.520 -0.309 1.00 0.52 H new ATOM 0 HB3 ALA A 36 3.872 -3.480 0.097 1.00 0.52 H new ATOM 528 N ARG A 37 3.274 -1.047 -1.722 1.00 0.41 N ATOM 529 CA ARG A 37 2.278 -0.132 -2.309 1.00 0.50 C ATOM 530 C ARG A 37 2.866 0.620 -3.500 1.00 0.49 C ATOM 531 O ARG A 37 2.307 0.560 -4.588 1.00 0.49 O ATOM 532 CB ARG A 37 1.760 0.835 -1.233 1.00 0.73 C ATOM 533 CG ARG A 37 0.679 1.788 -1.772 1.00 0.81 C ATOM 534 CD ARG A 37 0.162 2.762 -0.703 1.00 1.21 C ATOM 535 NE ARG A 37 1.246 3.486 -0.020 1.00 2.32 N ATOM 536 CZ ARG A 37 2.064 4.413 -0.553 1.00 2.72 C ATOM 537 NH1 ARG A 37 1.920 4.849 -1.813 1.00 2.87 N ATOM 538 NH2 ARG A 37 3.054 4.908 0.203 1.00 4.05 N ATOM 0 H ARG A 37 3.503 -0.812 -0.756 1.00 0.41 H new ATOM 0 HA ARG A 37 1.435 -0.716 -2.679 1.00 0.50 H new ATOM 0 HB2 ARG A 37 1.353 0.263 -0.400 1.00 0.73 H new ATOM 0 HB3 ARG A 37 2.593 1.419 -0.842 1.00 0.73 H new ATOM 0 HG2 ARG A 37 1.085 2.356 -2.609 1.00 0.81 H new ATOM 0 HG3 ARG A 37 -0.155 1.203 -2.159 1.00 0.81 H new ATOM 0 HD2 ARG A 37 -0.512 3.481 -1.169 1.00 1.21 H new ATOM 0 HD3 ARG A 37 -0.421 2.210 0.034 1.00 1.21 H new ATOM 0 HE ARG A 37 1.394 3.261 0.964 1.00 2.32 H new ATOM 0 HH11 ARG A 37 1.173 4.477 -2.399 1.00 2.87 H new ATOM 0 HH12 ARG A 37 2.558 5.553 -2.185 1.00 2.87 H new ATOM 0 HH21 ARG A 37 3.176 4.581 1.162 1.00 4.05 H new ATOM 0 HH22 ARG A 37 3.686 5.611 -0.180 1.00 4.05 H new ATOM 552 N ASP A 38 4.010 1.277 -3.320 1.00 0.56 N ATOM 553 CA ASP A 38 4.669 2.085 -4.349 1.00 0.75 C ATOM 554 C ASP A 38 5.191 1.212 -5.510 1.00 0.69 C ATOM 555 O ASP A 38 5.117 1.606 -6.676 1.00 0.77 O ATOM 556 CB ASP A 38 5.776 2.884 -3.649 1.00 1.09 C ATOM 557 CG ASP A 38 6.450 3.912 -4.554 1.00 1.84 C ATOM 558 OD1 ASP A 38 5.873 5.001 -4.787 1.00 3.14 O ATOM 559 OD2 ASP A 38 7.600 3.657 -4.982 1.00 2.84 O ATOM 0 H ASP A 38 4.518 1.263 -2.435 1.00 0.56 H new ATOM 0 HA ASP A 38 3.965 2.773 -4.818 1.00 0.75 H new ATOM 0 HB2 ASP A 38 5.353 3.395 -2.784 1.00 1.09 H new ATOM 0 HB3 ASP A 38 6.530 2.193 -3.273 1.00 1.09 H new ATOM 564 N ALA A 39 5.642 -0.013 -5.223 1.00 0.65 N ATOM 565 CA ALA A 39 5.980 -1.011 -6.236 1.00 0.74 C ATOM 566 C ALA A 39 4.740 -1.511 -7.002 1.00 0.63 C ATOM 567 O ALA A 39 4.788 -1.607 -8.224 1.00 0.78 O ATOM 568 CB ALA A 39 6.747 -2.149 -5.558 1.00 0.83 C ATOM 0 H ALA A 39 5.784 -0.341 -4.268 1.00 0.65 H new ATOM 0 HA ALA A 39 6.615 -0.554 -6.995 1.00 0.74 H new ATOM 0 HB1 ALA A 39 7.008 -2.904 -6.299 1.00 0.83 H new ATOM 0 HB2 ALA A 39 7.657 -1.755 -5.105 1.00 0.83 H new ATOM 0 HB3 ALA A 39 6.123 -2.599 -4.786 1.00 0.83 H new ATOM 574 N CYS A 40 3.599 -1.738 -6.338 1.00 0.44 N ATOM 575 CA CYS A 40 2.345 -2.091 -7.018 1.00 0.38 C ATOM 576 C CYS A 40 1.839 -0.937 -7.907 1.00 0.33 C ATOM 577 O CYS A 40 1.468 -1.149 -9.065 1.00 0.40 O ATOM 578 CB CYS A 40 1.304 -2.515 -5.967 1.00 0.36 C ATOM 579 SG CYS A 40 -0.216 -3.251 -6.634 1.00 0.45 S ATOM 0 H CYS A 40 3.518 -1.683 -5.323 1.00 0.44 H new ATOM 0 HA CYS A 40 2.523 -2.931 -7.689 1.00 0.38 H new ATOM 0 HB2 CYS A 40 1.768 -3.231 -5.289 1.00 0.36 H new ATOM 0 HB3 CYS A 40 1.035 -1.642 -5.373 1.00 0.36 H new ATOM 584 N ILE A 41 1.904 0.306 -7.411 1.00 0.34 N ATOM 585 CA ILE A 41 1.616 1.514 -8.200 1.00 0.48 C ATOM 586 C ILE A 41 2.560 1.635 -9.412 1.00 0.64 C ATOM 587 O ILE A 41 2.107 2.073 -10.474 1.00 0.75 O ATOM 588 CB ILE A 41 1.589 2.770 -7.285 1.00 0.62 C ATOM 589 CG1 ILE A 41 0.172 3.039 -6.726 1.00 0.67 C ATOM 590 CG2 ILE A 41 2.005 4.063 -8.011 1.00 0.85 C ATOM 591 CD1 ILE A 41 -0.396 1.973 -5.787 1.00 0.62 C ATOM 0 H ILE A 41 2.160 0.504 -6.444 1.00 0.34 H new ATOM 0 HA ILE A 41 0.617 1.431 -8.628 1.00 0.48 H new ATOM 0 HB ILE A 41 2.301 2.537 -6.493 1.00 0.62 H new ATOM 0 HG12 ILE A 41 0.188 3.991 -6.195 1.00 0.67 H new ATOM 0 HG13 ILE A 41 -0.512 3.155 -7.567 1.00 0.67 H new ATOM 0 HG21 ILE A 41 1.964 4.901 -7.315 1.00 0.85 H new ATOM 0 HG22 ILE A 41 3.021 3.956 -8.391 1.00 0.85 H new ATOM 0 HG23 ILE A 41 1.325 4.249 -8.842 1.00 0.85 H new ATOM 0 HD11 ILE A 41 -1.392 2.270 -5.460 1.00 0.62 H new ATOM 0 HD12 ILE A 41 -0.456 1.020 -6.312 1.00 0.62 H new ATOM 0 HD13 ILE A 41 0.255 1.869 -4.919 1.00 0.62 H new ATOM 603 N ILE A 42 3.820 1.180 -9.323 1.00 0.68 N ATOM 604 CA ILE A 42 4.691 1.067 -10.516 1.00 0.86 C ATOM 605 C ILE A 42 4.302 -0.105 -11.443 1.00 0.84 C ATOM 606 O ILE A 42 4.219 0.090 -12.661 1.00 1.01 O ATOM 607 CB ILE A 42 6.187 1.057 -10.114 1.00 1.05 C ATOM 608 CG1 ILE A 42 6.661 2.446 -9.622 1.00 1.16 C ATOM 609 CG2 ILE A 42 7.114 0.573 -11.247 1.00 1.25 C ATOM 610 CD1 ILE A 42 6.611 3.600 -10.634 1.00 2.87 C ATOM 0 H ILE A 42 4.259 0.886 -8.451 1.00 0.68 H new ATOM 0 HA ILE A 42 4.528 1.961 -11.118 1.00 0.86 H new ATOM 0 HB ILE A 42 6.258 0.342 -9.294 1.00 1.05 H new ATOM 0 HG12 ILE A 42 6.055 2.725 -8.760 1.00 1.16 H new ATOM 0 HG13 ILE A 42 7.688 2.348 -9.271 1.00 1.16 H new ATOM 0 HG21 ILE A 42 8.148 0.589 -10.903 1.00 1.25 H new ATOM 0 HG22 ILE A 42 6.842 -0.444 -11.531 1.00 1.25 H new ATOM 0 HG23 ILE A 42 7.008 1.231 -12.110 1.00 1.25 H new ATOM 0 HD11 ILE A 42 6.970 4.514 -10.161 1.00 2.87 H new ATOM 0 HD12 ILE A 42 7.243 3.362 -11.489 1.00 2.87 H new ATOM 0 HD13 ILE A 42 5.584 3.744 -10.971 1.00 2.87 H new ATOM 622 N GLU A 43 4.004 -1.297 -10.925 1.00 0.74 N ATOM 623 CA GLU A 43 3.776 -2.503 -11.742 1.00 0.85 C ATOM 624 C GLU A 43 2.387 -2.603 -12.404 1.00 0.78 C ATOM 625 O GLU A 43 2.285 -3.137 -13.517 1.00 1.04 O ATOM 626 CB GLU A 43 4.042 -3.764 -10.903 1.00 1.02 C ATOM 627 CG GLU A 43 5.537 -3.999 -10.634 1.00 1.62 C ATOM 628 CD GLU A 43 5.840 -5.477 -10.362 1.00 2.09 C ATOM 629 OE1 GLU A 43 5.157 -6.113 -9.520 1.00 2.96 O ATOM 630 OE2 GLU A 43 6.742 -6.042 -11.033 1.00 2.96 O ATOM 0 H GLU A 43 3.912 -1.460 -9.922 1.00 0.74 H new ATOM 0 HA GLU A 43 4.482 -2.421 -12.568 1.00 0.85 H new ATOM 0 HB2 GLU A 43 3.516 -3.679 -9.952 1.00 1.02 H new ATOM 0 HB3 GLU A 43 3.630 -4.631 -11.419 1.00 1.02 H new ATOM 0 HG2 GLU A 43 6.118 -3.660 -11.492 1.00 1.62 H new ATOM 0 HG3 GLU A 43 5.851 -3.400 -9.779 1.00 1.62 H new ATOM 637 N LYS A 44 1.323 -2.114 -11.752 1.00 0.56 N ATOM 638 CA LYS A 44 -0.054 -2.140 -12.293 1.00 0.65 C ATOM 639 C LYS A 44 -0.933 -0.919 -12.015 1.00 0.59 C ATOM 640 O LYS A 44 -1.958 -0.773 -12.681 1.00 0.88 O ATOM 641 CB LYS A 44 -0.779 -3.442 -11.908 1.00 1.11 C ATOM 642 CG LYS A 44 -0.811 -3.782 -10.406 1.00 1.30 C ATOM 643 CD LYS A 44 -1.342 -5.203 -10.146 1.00 1.07 C ATOM 644 CE LYS A 44 -0.321 -6.268 -10.579 1.00 1.81 C ATOM 645 NZ LYS A 44 -0.804 -7.650 -10.355 1.00 2.38 N ATOM 0 H LYS A 44 1.388 -1.686 -10.829 1.00 0.56 H new ATOM 0 HA LYS A 44 0.101 -2.099 -13.371 1.00 0.65 H new ATOM 0 HB2 LYS A 44 -1.806 -3.382 -12.268 1.00 1.11 H new ATOM 0 HB3 LYS A 44 -0.304 -4.268 -12.437 1.00 1.11 H new ATOM 0 HG2 LYS A 44 0.193 -3.689 -9.992 1.00 1.30 H new ATOM 0 HG3 LYS A 44 -1.439 -3.060 -9.884 1.00 1.30 H new ATOM 0 HD2 LYS A 44 -1.567 -5.321 -9.086 1.00 1.07 H new ATOM 0 HD3 LYS A 44 -2.276 -5.350 -10.688 1.00 1.07 H new ATOM 0 HE2 LYS A 44 -0.090 -6.135 -11.636 1.00 1.81 H new ATOM 0 HE3 LYS A 44 0.608 -6.119 -10.029 1.00 1.81 H new ATOM 0 HZ1 LYS A 44 -0.077 -8.326 -10.664 1.00 2.38 H new ATOM 0 HZ2 LYS A 44 -0.999 -7.790 -9.343 1.00 2.38 H new ATOM 0 HZ3 LYS A 44 -1.676 -7.806 -10.900 1.00 2.38 H new ATOM 659 N GLY A 45 -0.543 -0.022 -11.110 1.00 0.52 N ATOM 660 CA GLY A 45 -1.252 1.249 -10.927 1.00 0.64 C ATOM 661 C GLY A 45 -2.358 1.227 -9.867 1.00 0.70 C ATOM 662 O GLY A 45 -2.841 0.172 -9.462 1.00 0.79 O ATOM 0 H GLY A 45 0.258 -0.149 -10.492 1.00 0.52 H new ATOM 0 HA2 GLY A 45 -0.527 2.017 -10.658 1.00 0.64 H new ATOM 0 HA3 GLY A 45 -1.689 1.544 -11.881 1.00 0.64 H new ATOM 666 N GLU A 46 -2.762 2.417 -9.413 1.00 0.82 N ATOM 667 CA GLU A 46 -3.630 2.621 -8.236 1.00 0.97 C ATOM 668 C GLU A 46 -4.937 1.812 -8.293 1.00 1.00 C ATOM 669 O GLU A 46 -5.330 1.171 -7.318 1.00 1.25 O ATOM 670 CB GLU A 46 -4.002 4.109 -8.115 1.00 1.20 C ATOM 671 CG GLU A 46 -2.805 5.058 -7.980 1.00 1.38 C ATOM 672 CD GLU A 46 -3.293 6.509 -7.965 1.00 2.11 C ATOM 673 OE1 GLU A 46 -3.512 7.084 -9.058 1.00 3.19 O ATOM 674 OE2 GLU A 46 -3.527 7.070 -6.866 1.00 2.75 O ATOM 0 H GLU A 46 -2.490 3.292 -9.862 1.00 0.82 H new ATOM 0 HA GLU A 46 -3.056 2.276 -7.376 1.00 0.97 H new ATOM 0 HB2 GLU A 46 -4.580 4.398 -8.993 1.00 1.20 H new ATOM 0 HB3 GLU A 46 -4.651 4.238 -7.249 1.00 1.20 H new ATOM 0 HG2 GLU A 46 -2.257 4.839 -7.063 1.00 1.38 H new ATOM 0 HG3 GLU A 46 -2.113 4.906 -8.809 1.00 1.38 H new ATOM 681 N GLU A 47 -5.590 1.801 -9.457 1.00 0.89 N ATOM 682 CA GLU A 47 -6.874 1.123 -9.695 1.00 1.01 C ATOM 683 C GLU A 47 -6.800 -0.418 -9.676 1.00 0.98 C ATOM 684 O GLU A 47 -7.839 -1.080 -9.683 1.00 1.60 O ATOM 685 CB GLU A 47 -7.461 1.642 -11.017 1.00 1.17 C ATOM 686 CG GLU A 47 -6.643 1.198 -12.238 1.00 2.02 C ATOM 687 CD GLU A 47 -7.085 1.947 -13.492 1.00 2.62 C ATOM 688 OE1 GLU A 47 -6.584 3.076 -13.714 1.00 2.99 O ATOM 689 OE2 GLU A 47 -7.962 1.436 -14.234 1.00 3.77 O ATOM 0 H GLU A 47 -5.233 2.276 -10.286 1.00 0.89 H new ATOM 0 HA GLU A 47 -7.530 1.367 -8.859 1.00 1.01 H new ATOM 0 HB2 GLU A 47 -8.486 1.285 -11.121 1.00 1.17 H new ATOM 0 HB3 GLU A 47 -7.504 2.731 -10.989 1.00 1.17 H new ATOM 0 HG2 GLU A 47 -5.584 1.379 -12.056 1.00 2.02 H new ATOM 0 HG3 GLU A 47 -6.762 0.125 -12.390 1.00 2.02 H new ATOM 696 N HIS A 48 -5.592 -0.990 -9.638 1.00 0.71 N ATOM 697 CA HIS A 48 -5.330 -2.432 -9.568 1.00 0.72 C ATOM 698 C HIS A 48 -4.641 -2.849 -8.246 1.00 0.63 C ATOM 699 O HIS A 48 -4.292 -4.025 -8.083 1.00 0.78 O ATOM 700 CB HIS A 48 -4.524 -2.851 -10.811 1.00 0.79 C ATOM 701 CG HIS A 48 -5.151 -2.479 -12.139 1.00 1.04 C ATOM 702 ND1 HIS A 48 -4.595 -1.639 -13.077 1.00 1.59 N ATOM 703 CD2 HIS A 48 -6.350 -2.905 -12.648 1.00 1.63 C ATOM 704 CE1 HIS A 48 -5.436 -1.550 -14.119 1.00 1.63 C ATOM 705 NE2 HIS A 48 -6.533 -2.299 -13.905 1.00 1.67 N ATOM 0 H HIS A 48 -4.734 -0.438 -9.656 1.00 0.71 H new ATOM 0 HA HIS A 48 -6.282 -2.963 -9.567 1.00 0.72 H new ATOM 0 HB2 HIS A 48 -3.535 -2.396 -10.754 1.00 0.79 H new ATOM 0 HB3 HIS A 48 -4.380 -3.931 -10.785 1.00 0.79 H new ATOM 0 HD1 HIS A 48 -3.696 -1.164 -12.994 1.00 1.59 H new ATOM 0 HD2 HIS A 48 -7.036 -3.587 -12.168 1.00 1.63 H new ATOM 0 HE1 HIS A 48 -5.257 -0.960 -15.006 1.00 1.63 H new ATOM 713 N CYS A 49 -4.459 -1.910 -7.302 1.00 0.52 N ATOM 714 CA CYS A 49 -3.730 -2.074 -6.032 1.00 0.46 C ATOM 715 C CYS A 49 -4.570 -1.750 -4.776 1.00 0.45 C ATOM 716 O CYS A 49 -4.011 -1.507 -3.704 1.00 0.46 O ATOM 717 CB CYS A 49 -2.452 -1.222 -6.088 1.00 0.43 C ATOM 718 SG CYS A 49 -1.282 -1.688 -7.388 1.00 0.38 S ATOM 0 H CYS A 49 -4.835 -0.968 -7.409 1.00 0.52 H new ATOM 0 HA CYS A 49 -3.480 -3.130 -5.929 1.00 0.46 H new ATOM 0 HB2 CYS A 49 -2.734 -0.179 -6.230 1.00 0.43 H new ATOM 0 HB3 CYS A 49 -1.947 -1.287 -5.124 1.00 0.43 H new ATOM 723 N GLY A 50 -5.904 -1.724 -4.886 1.00 0.49 N ATOM 724 CA GLY A 50 -6.817 -1.279 -3.821 1.00 0.51 C ATOM 725 C GLY A 50 -6.661 -2.027 -2.494 1.00 0.42 C ATOM 726 O GLY A 50 -6.632 -1.396 -1.440 1.00 0.51 O ATOM 0 H GLY A 50 -6.390 -2.017 -5.733 1.00 0.49 H new ATOM 0 HA2 GLY A 50 -6.657 -0.215 -3.644 1.00 0.51 H new ATOM 0 HA3 GLY A 50 -7.844 -1.394 -4.169 1.00 0.51 H new ATOM 730 N HIS A 51 -6.461 -3.346 -2.525 1.00 0.40 N ATOM 731 CA HIS A 51 -6.253 -4.159 -1.320 1.00 0.43 C ATOM 732 C HIS A 51 -4.955 -3.796 -0.571 1.00 0.41 C ATOM 733 O HIS A 51 -4.949 -3.782 0.663 1.00 0.48 O ATOM 734 CB HIS A 51 -6.279 -5.634 -1.736 1.00 0.64 C ATOM 735 CG HIS A 51 -6.250 -6.620 -0.599 1.00 1.85 C ATOM 736 ND1 HIS A 51 -7.344 -7.133 0.057 1.00 2.58 N ATOM 737 CD2 HIS A 51 -5.151 -7.286 -0.131 1.00 3.63 C ATOM 738 CE1 HIS A 51 -6.922 -8.088 0.897 1.00 4.02 C ATOM 739 NE2 HIS A 51 -5.588 -8.233 0.804 1.00 4.79 N ATOM 0 H HIS A 51 -6.438 -3.885 -3.390 1.00 0.40 H new ATOM 0 HA HIS A 51 -7.054 -3.956 -0.609 1.00 0.43 H new ATOM 0 HB2 HIS A 51 -7.177 -5.812 -2.328 1.00 0.64 H new ATOM 0 HB3 HIS A 51 -5.425 -5.827 -2.385 1.00 0.64 H new ATOM 0 HD2 HIS A 51 -4.128 -7.113 -0.429 1.00 3.63 H new ATOM 0 HE1 HIS A 51 -7.561 -8.659 1.554 1.00 4.02 H new ATOM 0 HE2 HIS A 51 -5.009 -8.901 1.314 1.00 4.79 H new ATOM 747 N LEU A 52 -3.879 -3.445 -1.295 1.00 0.47 N ATOM 748 CA LEU A 52 -2.621 -2.940 -0.731 1.00 0.53 C ATOM 749 C LEU A 52 -2.778 -1.521 -0.165 1.00 0.46 C ATOM 750 O LEU A 52 -2.253 -1.217 0.906 1.00 0.47 O ATOM 751 CB LEU A 52 -1.519 -2.960 -1.819 1.00 0.72 C ATOM 752 CG LEU A 52 -0.130 -3.453 -1.365 1.00 0.78 C ATOM 753 CD1 LEU A 52 0.369 -2.753 -0.103 1.00 0.85 C ATOM 754 CD2 LEU A 52 -0.120 -4.963 -1.119 1.00 1.16 C ATOM 0 H LEU A 52 -3.862 -3.507 -2.313 1.00 0.47 H new ATOM 0 HA LEU A 52 -2.336 -3.592 0.095 1.00 0.53 H new ATOM 0 HB2 LEU A 52 -1.857 -3.593 -2.639 1.00 0.72 H new ATOM 0 HB3 LEU A 52 -1.412 -1.951 -2.218 1.00 0.72 H new ATOM 0 HG LEU A 52 0.542 -3.205 -2.186 1.00 0.78 H new ATOM 0 HD11 LEU A 52 1.351 -3.143 0.166 1.00 0.85 H new ATOM 0 HD12 LEU A 52 0.442 -1.681 -0.286 1.00 0.85 H new ATOM 0 HD13 LEU A 52 -0.329 -2.934 0.714 1.00 0.85 H new ATOM 0 HD21 LEU A 52 0.875 -5.273 -0.801 1.00 1.16 H new ATOM 0 HD22 LEU A 52 -0.843 -5.210 -0.342 1.00 1.16 H new ATOM 0 HD23 LEU A 52 -0.385 -5.483 -2.039 1.00 1.16 H new ATOM 766 N ILE A 53 -3.519 -0.653 -0.860 1.00 0.47 N ATOM 767 CA ILE A 53 -3.807 0.717 -0.409 1.00 0.58 C ATOM 768 C ILE A 53 -4.653 0.683 0.875 1.00 0.52 C ATOM 769 O ILE A 53 -4.345 1.393 1.835 1.00 0.62 O ATOM 770 CB ILE A 53 -4.462 1.528 -1.547 1.00 0.76 C ATOM 771 CG1 ILE A 53 -3.488 1.674 -2.739 1.00 0.92 C ATOM 772 CG2 ILE A 53 -4.872 2.928 -1.059 1.00 1.09 C ATOM 773 CD1 ILE A 53 -4.233 2.028 -4.026 1.00 0.91 C ATOM 0 H ILE A 53 -3.941 -0.881 -1.760 1.00 0.47 H new ATOM 0 HA ILE A 53 -2.877 1.228 -0.159 1.00 0.58 H new ATOM 0 HB ILE A 53 -5.352 0.987 -1.868 1.00 0.76 H new ATOM 0 HG12 ILE A 53 -2.753 2.448 -2.518 1.00 0.92 H new ATOM 0 HG13 ILE A 53 -2.939 0.743 -2.879 1.00 0.92 H new ATOM 0 HG21 ILE A 53 -5.331 3.479 -1.880 1.00 1.09 H new ATOM 0 HG22 ILE A 53 -5.586 2.833 -0.241 1.00 1.09 H new ATOM 0 HG23 ILE A 53 -3.990 3.465 -0.710 1.00 1.09 H new ATOM 0 HD11 ILE A 53 -3.520 2.123 -4.845 1.00 0.91 H new ATOM 0 HD12 ILE A 53 -4.950 1.241 -4.259 1.00 0.91 H new ATOM 0 HD13 ILE A 53 -4.761 2.972 -3.893 1.00 0.91 H new ATOM 785 N GLU A 54 -5.649 -0.207 0.934 1.00 0.48 N ATOM 786 CA GLU A 54 -6.443 -0.495 2.139 1.00 0.57 C ATOM 787 C GLU A 54 -5.553 -1.029 3.272 1.00 0.49 C ATOM 788 O GLU A 54 -5.628 -0.551 4.407 1.00 0.55 O ATOM 789 CB GLU A 54 -7.572 -1.495 1.821 1.00 0.69 C ATOM 790 CG GLU A 54 -8.491 -1.732 3.036 1.00 0.85 C ATOM 791 CD GLU A 54 -9.510 -2.858 2.819 1.00 1.05 C ATOM 792 OE1 GLU A 54 -9.116 -3.954 2.349 1.00 1.84 O ATOM 793 OE2 GLU A 54 -10.699 -2.688 3.194 1.00 2.16 O ATOM 0 H GLU A 54 -5.934 -0.762 0.127 1.00 0.48 H new ATOM 0 HA GLU A 54 -6.894 0.439 2.475 1.00 0.57 H new ATOM 0 HB2 GLU A 54 -8.164 -1.120 0.986 1.00 0.69 H new ATOM 0 HB3 GLU A 54 -7.138 -2.443 1.504 1.00 0.69 H new ATOM 0 HG2 GLU A 54 -7.878 -1.970 3.905 1.00 0.85 H new ATOM 0 HG3 GLU A 54 -9.024 -0.809 3.265 1.00 0.85 H new ATOM 800 N ALA A 55 -4.663 -1.979 2.966 1.00 0.41 N ATOM 801 CA ALA A 55 -3.753 -2.561 3.950 1.00 0.44 C ATOM 802 C ALA A 55 -2.836 -1.502 4.566 1.00 0.44 C ATOM 803 O ALA A 55 -2.686 -1.469 5.789 1.00 0.53 O ATOM 804 CB ALA A 55 -2.953 -3.705 3.316 1.00 0.52 C ATOM 0 H ALA A 55 -4.556 -2.364 2.028 1.00 0.41 H new ATOM 0 HA ALA A 55 -4.347 -2.972 4.766 1.00 0.44 H new ATOM 0 HB1 ALA A 55 -2.278 -4.132 4.058 1.00 0.52 H new ATOM 0 HB2 ALA A 55 -3.638 -4.476 2.963 1.00 0.52 H new ATOM 0 HB3 ALA A 55 -2.374 -3.322 2.476 1.00 0.52 H new ATOM 810 N HIS A 56 -2.296 -0.612 3.731 1.00 0.47 N ATOM 811 CA HIS A 56 -1.449 0.511 4.121 1.00 0.57 C ATOM 812 C HIS A 56 -2.200 1.526 5.001 1.00 0.56 C ATOM 813 O HIS A 56 -1.670 1.931 6.034 1.00 0.60 O ATOM 814 CB HIS A 56 -0.899 1.141 2.834 1.00 0.64 C ATOM 815 CG HIS A 56 0.112 2.235 3.047 1.00 1.07 C ATOM 816 ND1 HIS A 56 -0.141 3.586 3.087 1.00 1.56 N ATOM 817 CD2 HIS A 56 1.470 2.082 3.124 1.00 1.92 C ATOM 818 CE1 HIS A 56 1.027 4.232 3.210 1.00 2.36 C ATOM 819 NE2 HIS A 56 2.048 3.357 3.187 1.00 2.62 N ATOM 0 H HIS A 56 -2.445 -0.658 2.723 1.00 0.47 H new ATOM 0 HA HIS A 56 -0.624 0.162 4.742 1.00 0.57 H new ATOM 0 HB2 HIS A 56 -0.443 0.357 2.229 1.00 0.64 H new ATOM 0 HB3 HIS A 56 -1.733 1.543 2.259 1.00 0.64 H new ATOM 0 HD1 HIS A 56 -1.061 4.022 3.032 1.00 1.56 H new ATOM 0 HD2 HIS A 56 2.003 1.143 3.134 1.00 1.92 H new ATOM 0 HE1 HIS A 56 1.133 5.302 3.313 1.00 2.36 H new ATOM 827 N LYS A 57 -3.447 1.900 4.672 1.00 0.57 N ATOM 828 CA LYS A 57 -4.211 2.879 5.478 1.00 0.69 C ATOM 829 C LYS A 57 -4.764 2.316 6.790 1.00 0.64 C ATOM 830 O LYS A 57 -4.733 3.015 7.798 1.00 0.71 O ATOM 831 CB LYS A 57 -5.270 3.582 4.619 1.00 0.89 C ATOM 832 CG LYS A 57 -6.421 2.692 4.138 1.00 0.93 C ATOM 833 CD LYS A 57 -7.385 3.397 3.167 1.00 1.43 C ATOM 834 CE LYS A 57 -6.661 4.092 2.005 1.00 2.90 C ATOM 835 NZ LYS A 57 -7.594 4.502 0.931 1.00 3.19 N ATOM 0 H LYS A 57 -3.950 1.544 3.859 1.00 0.57 H new ATOM 0 HA LYS A 57 -3.500 3.637 5.807 1.00 0.69 H new ATOM 0 HB2 LYS A 57 -5.688 4.410 5.192 1.00 0.89 H new ATOM 0 HB3 LYS A 57 -4.778 4.014 3.747 1.00 0.89 H new ATOM 0 HG2 LYS A 57 -6.007 1.811 3.649 1.00 0.93 H new ATOM 0 HG3 LYS A 57 -6.983 2.341 5.003 1.00 0.93 H new ATOM 0 HD2 LYS A 57 -8.087 2.666 2.766 1.00 1.43 H new ATOM 0 HD3 LYS A 57 -7.971 4.134 3.716 1.00 1.43 H new ATOM 0 HE2 LYS A 57 -6.133 4.969 2.380 1.00 2.90 H new ATOM 0 HE3 LYS A 57 -5.909 3.419 1.593 1.00 2.90 H new ATOM 0 HZ1 LYS A 57 -7.062 4.967 0.168 1.00 3.19 H new ATOM 0 HZ2 LYS A 57 -8.079 3.663 0.554 1.00 3.19 H new ATOM 0 HZ3 LYS A 57 -8.297 5.165 1.316 1.00 3.19 H new ATOM 849 N GLU A 58 -5.175 1.049 6.820 1.00 0.61 N ATOM 850 CA GLU A 58 -5.521 0.336 8.071 1.00 0.71 C ATOM 851 C GLU A 58 -4.284 0.155 8.977 1.00 0.68 C ATOM 852 O GLU A 58 -4.332 0.419 10.186 1.00 0.79 O ATOM 853 CB GLU A 58 -6.159 -1.032 7.756 1.00 0.83 C ATOM 854 CG GLU A 58 -7.581 -0.896 7.186 1.00 0.96 C ATOM 855 CD GLU A 58 -8.283 -2.240 6.889 1.00 1.21 C ATOM 856 OE1 GLU A 58 -7.661 -3.333 6.959 1.00 1.89 O ATOM 857 OE2 GLU A 58 -9.516 -2.218 6.630 1.00 2.24 O ATOM 0 H GLU A 58 -5.281 0.478 5.981 1.00 0.61 H new ATOM 0 HA GLU A 58 -6.246 0.946 8.610 1.00 0.71 H new ATOM 0 HB2 GLU A 58 -5.533 -1.566 7.041 1.00 0.83 H new ATOM 0 HB3 GLU A 58 -6.190 -1.634 8.664 1.00 0.83 H new ATOM 0 HG2 GLU A 58 -8.189 -0.331 7.892 1.00 0.96 H new ATOM 0 HG3 GLU A 58 -7.536 -0.313 6.266 1.00 0.96 H new ATOM 864 N SER A 59 -3.148 -0.206 8.374 1.00 0.65 N ATOM 865 CA SER A 59 -1.846 -0.282 9.041 1.00 0.73 C ATOM 866 C SER A 59 -1.425 1.077 9.609 1.00 0.72 C ATOM 867 O SER A 59 -0.988 1.150 10.755 1.00 0.84 O ATOM 868 CB SER A 59 -0.804 -0.808 8.047 1.00 0.90 C ATOM 869 OG SER A 59 0.503 -0.760 8.570 1.00 1.33 O ATOM 0 H SER A 59 -3.107 -0.459 7.387 1.00 0.65 H new ATOM 0 HA SER A 59 -1.922 -0.968 9.885 1.00 0.73 H new ATOM 0 HB2 SER A 59 -1.048 -1.836 7.777 1.00 0.90 H new ATOM 0 HB3 SER A 59 -0.849 -0.219 7.131 1.00 0.90 H new ATOM 0 HG SER A 59 1.080 -0.250 7.963 1.00 1.33 H new ATOM 875 N MET A 60 -1.627 2.168 8.865 1.00 0.71 N ATOM 876 CA MET A 60 -1.317 3.524 9.323 1.00 0.87 C ATOM 877 C MET A 60 -2.336 4.070 10.340 1.00 0.89 C ATOM 878 O MET A 60 -1.953 4.845 11.219 1.00 1.04 O ATOM 879 CB MET A 60 -1.121 4.435 8.108 1.00 1.06 C ATOM 880 CG MET A 60 -0.345 5.702 8.478 1.00 1.55 C ATOM 881 SD MET A 60 0.070 6.764 7.066 1.00 3.39 S ATOM 882 CE MET A 60 1.392 5.780 6.301 1.00 2.77 C ATOM 0 H MET A 60 -2.013 2.134 7.921 1.00 0.71 H new ATOM 0 HA MET A 60 -0.382 3.494 9.882 1.00 0.87 H new ATOM 0 HB2 MET A 60 -0.586 3.893 7.328 1.00 1.06 H new ATOM 0 HB3 MET A 60 -2.092 4.709 7.696 1.00 1.06 H new ATOM 0 HG2 MET A 60 -0.934 6.279 9.191 1.00 1.55 H new ATOM 0 HG3 MET A 60 0.576 5.415 8.984 1.00 1.55 H new ATOM 0 HE1 MET A 60 1.773 6.302 5.424 1.00 2.77 H new ATOM 0 HE2 MET A 60 2.200 5.637 7.018 1.00 2.77 H new ATOM 0 HE3 MET A 60 0.996 4.809 6.002 1.00 2.77 H new ATOM 892 N ARG A 61 -3.597 3.602 10.335 1.00 0.84 N ATOM 893 CA ARG A 61 -4.529 3.807 11.463 1.00 0.98 C ATOM 894 C ARG A 61 -4.039 3.111 12.734 1.00 0.94 C ATOM 895 O ARG A 61 -4.182 3.675 13.821 1.00 1.09 O ATOM 896 CB ARG A 61 -5.935 3.342 11.057 1.00 1.05 C ATOM 897 CG ARG A 61 -6.963 3.400 12.200 1.00 1.23 C ATOM 898 CD ARG A 61 -8.364 3.017 11.710 1.00 1.93 C ATOM 899 NE ARG A 61 -9.294 2.824 12.833 1.00 2.61 N ATOM 900 CZ ARG A 61 -10.034 3.775 13.431 1.00 4.50 C ATOM 901 NH1 ARG A 61 -10.003 5.056 13.031 1.00 5.88 N ATOM 902 NH2 ARG A 61 -10.826 3.432 14.455 1.00 5.54 N ATOM 0 H ARG A 61 -3.998 3.076 9.558 1.00 0.84 H new ATOM 0 HA ARG A 61 -4.571 4.871 11.697 1.00 0.98 H new ATOM 0 HB2 ARG A 61 -6.288 3.961 10.232 1.00 1.05 H new ATOM 0 HB3 ARG A 61 -5.876 2.319 10.686 1.00 1.05 H new ATOM 0 HG2 ARG A 61 -6.658 2.725 13.000 1.00 1.23 H new ATOM 0 HG3 ARG A 61 -6.985 4.405 12.621 1.00 1.23 H new ATOM 0 HD2 ARG A 61 -8.745 3.796 11.050 1.00 1.93 H new ATOM 0 HD3 ARG A 61 -8.307 2.101 11.122 1.00 1.93 H new ATOM 0 HE ARG A 61 -9.387 1.875 13.194 1.00 2.61 H new ATOM 0 HH11 ARG A 61 -9.406 5.333 12.252 1.00 5.88 H new ATOM 0 HH12 ARG A 61 -10.577 5.753 13.506 1.00 5.88 H new ATOM 0 HH21 ARG A 61 -10.861 2.462 14.770 1.00 5.54 H new ATOM 0 HH22 ARG A 61 -11.394 4.140 14.920 1.00 5.54 H new ATOM 916 N ALA A 62 -3.345 1.979 12.604 1.00 0.80 N ATOM 917 CA ALA A 62 -2.636 1.376 13.742 1.00 0.81 C ATOM 918 C ALA A 62 -1.439 2.215 14.261 1.00 0.92 C ATOM 919 O ALA A 62 -0.919 1.884 15.332 1.00 1.06 O ATOM 920 CB ALA A 62 -2.248 -0.078 13.438 1.00 0.78 C ATOM 0 H ALA A 62 -3.257 1.461 11.729 1.00 0.80 H new ATOM 0 HA ALA A 62 -3.342 1.371 14.572 1.00 0.81 H new ATOM 0 HB1 ALA A 62 -1.725 -0.502 14.295 1.00 0.78 H new ATOM 0 HB2 ALA A 62 -3.147 -0.660 13.238 1.00 0.78 H new ATOM 0 HB3 ALA A 62 -1.596 -0.106 12.565 1.00 0.78 H new ATOM 926 N LEU A 63 -1.032 3.302 13.576 1.00 0.98 N ATOM 927 CA LEU A 63 -0.130 4.338 14.122 1.00 1.16 C ATOM 928 C LEU A 63 -0.870 5.635 14.515 1.00 1.40 C ATOM 929 O LEU A 63 -0.323 6.457 15.256 1.00 1.59 O ATOM 930 CB LEU A 63 1.022 4.654 13.145 1.00 1.24 C ATOM 931 CG LEU A 63 2.114 3.587 12.934 1.00 1.25 C ATOM 932 CD1 LEU A 63 2.692 3.046 14.241 1.00 1.50 C ATOM 933 CD2 LEU A 63 1.633 2.415 12.085 1.00 1.12 C ATOM 0 H LEU A 63 -1.323 3.488 12.616 1.00 0.98 H new ATOM 0 HA LEU A 63 0.289 3.918 15.036 1.00 1.16 H new ATOM 0 HB2 LEU A 63 0.582 4.876 12.173 1.00 1.24 H new ATOM 0 HB3 LEU A 63 1.510 5.566 13.490 1.00 1.24 H new ATOM 0 HG LEU A 63 2.905 4.114 12.400 1.00 1.25 H new ATOM 0 HD11 LEU A 63 3.455 2.299 14.020 1.00 1.50 H new ATOM 0 HD12 LEU A 63 3.138 3.864 14.808 1.00 1.50 H new ATOM 0 HD13 LEU A 63 1.896 2.589 14.829 1.00 1.50 H new ATOM 0 HD21 LEU A 63 2.442 1.694 11.968 1.00 1.12 H new ATOM 0 HD22 LEU A 63 0.786 1.934 12.575 1.00 1.12 H new ATOM 0 HD23 LEU A 63 1.326 2.778 11.104 1.00 1.12 H new ATOM 945 N GLY A 64 -2.120 5.810 14.080 1.00 1.45 N ATOM 946 CA GLY A 64 -3.032 6.868 14.526 1.00 1.66 C ATOM 947 C GLY A 64 -2.932 8.204 13.781 1.00 1.83 C ATOM 948 O GLY A 64 -3.545 9.177 14.228 1.00 2.07 O ATOM 0 H GLY A 64 -2.541 5.197 13.382 1.00 1.45 H new ATOM 0 HA2 GLY A 64 -4.054 6.500 14.435 1.00 1.66 H new ATOM 0 HA3 GLY A 64 -2.852 7.052 15.585 1.00 1.66 H new ATOM 952 N PHE A 65 -2.186 8.275 12.671 1.00 1.79 N ATOM 953 CA PHE A 65 -2.030 9.492 11.849 1.00 1.98 C ATOM 954 C PHE A 65 -2.584 9.356 10.419 1.00 1.91 C ATOM 955 O PHE A 65 -2.057 9.949 9.471 1.00 2.12 O ATOM 956 CB PHE A 65 -0.590 10.028 11.943 1.00 2.12 C ATOM 957 CG PHE A 65 0.557 9.060 11.675 1.00 1.99 C ATOM 958 CD1 PHE A 65 0.826 8.578 10.378 1.00 3.12 C ATOM 959 CD2 PHE A 65 1.421 8.704 12.729 1.00 2.54 C ATOM 960 CE1 PHE A 65 1.934 7.739 10.148 1.00 3.07 C ATOM 961 CE2 PHE A 65 2.527 7.867 12.500 1.00 2.55 C ATOM 962 CZ PHE A 65 2.780 7.376 11.209 1.00 1.93 C ATOM 0 H PHE A 65 -1.663 7.477 12.309 1.00 1.79 H new ATOM 0 HA PHE A 65 -2.672 10.263 12.274 1.00 1.98 H new ATOM 0 HB2 PHE A 65 -0.497 10.857 11.242 1.00 2.12 H new ATOM 0 HB3 PHE A 65 -0.452 10.439 12.943 1.00 2.12 H new ATOM 0 HD1 PHE A 65 0.180 8.853 9.557 1.00 3.12 H new ATOM 0 HD2 PHE A 65 1.232 9.078 13.724 1.00 2.54 H new ATOM 0 HE1 PHE A 65 2.134 7.373 9.152 1.00 3.07 H new ATOM 0 HE2 PHE A 65 3.182 7.602 13.317 1.00 2.55 H new ATOM 0 HZ PHE A 65 3.621 6.722 11.033 1.00 1.93 H new ATOM 972 N LYS A 66 -3.661 8.575 10.258 1.00 1.70 N ATOM 973 CA LYS A 66 -4.361 8.361 8.982 1.00 1.62 C ATOM 974 C LYS A 66 -5.891 8.426 9.159 1.00 1.71 C ATOM 975 O LYS A 66 -6.409 9.489 9.520 1.00 2.14 O ATOM 976 CB LYS A 66 -3.763 7.109 8.289 1.00 1.53 C ATOM 977 CG LYS A 66 -4.237 6.808 6.847 1.00 1.60 C ATOM 978 CD LYS A 66 -4.220 8.021 5.899 1.00 1.78 C ATOM 979 CE LYS A 66 -4.818 7.668 4.530 1.00 2.29 C ATOM 980 NZ LYS A 66 -4.971 8.861 3.661 1.00 2.38 N ATOM 0 H LYS A 66 -4.081 8.060 11.032 1.00 1.70 H new ATOM 0 HA LYS A 66 -4.189 9.175 8.278 1.00 1.62 H new ATOM 0 HB2 LYS A 66 -2.678 7.217 8.273 1.00 1.53 H new ATOM 0 HB3 LYS A 66 -3.988 6.240 8.907 1.00 1.53 H new ATOM 0 HG2 LYS A 66 -3.604 6.026 6.427 1.00 1.60 H new ATOM 0 HG3 LYS A 66 -5.251 6.410 6.888 1.00 1.60 H new ATOM 0 HD2 LYS A 66 -4.784 8.841 6.344 1.00 1.78 H new ATOM 0 HD3 LYS A 66 -3.196 8.371 5.771 1.00 1.78 H new ATOM 0 HE2 LYS A 66 -4.178 6.938 4.033 1.00 2.29 H new ATOM 0 HE3 LYS A 66 -5.790 7.196 4.671 1.00 2.29 H new ATOM 0 HZ1 LYS A 66 -5.378 8.575 2.748 1.00 2.38 H new ATOM 0 HZ2 LYS A 66 -5.602 9.547 4.122 1.00 2.38 H new ATOM 0 HZ3 LYS A 66 -4.040 9.298 3.504 1.00 2.38 H new ATOM 994 N ILE A 67 -6.611 7.341 8.867 1.00 2.17 N ATOM 995 CA ILE A 67 -8.087 7.245 8.860 1.00 2.35 C ATOM 996 C ILE A 67 -8.682 7.025 10.249 1.00 2.58 C ATOM 997 O ILE A 67 -7.998 6.472 11.136 1.00 3.24 O ATOM 998 CB ILE A 67 -8.580 6.190 7.842 1.00 2.46 C ATOM 999 CG1 ILE A 67 -7.865 4.835 8.034 1.00 2.26 C ATOM 1000 CG2 ILE A 67 -8.407 6.741 6.418 1.00 2.73 C ATOM 1001 CD1 ILE A 67 -8.446 3.663 7.241 1.00 2.37 C ATOM 1002 OXT ILE A 67 -9.848 7.432 10.445 1.00 3.03 O ATOM 0 H ILE A 67 -6.167 6.458 8.616 1.00 2.17 H new ATOM 0 HA ILE A 67 -8.457 8.217 8.533 1.00 2.35 H new ATOM 0 HB ILE A 67 -9.639 5.997 8.013 1.00 2.46 H new ATOM 0 HG12 ILE A 67 -6.818 4.955 7.756 1.00 2.26 H new ATOM 0 HG13 ILE A 67 -7.887 4.580 9.094 1.00 2.26 H new ATOM 0 HG21 ILE A 67 -8.753 6.001 5.697 1.00 2.73 H new ATOM 0 HG22 ILE A 67 -8.990 7.655 6.308 1.00 2.73 H new ATOM 0 HG23 ILE A 67 -7.354 6.959 6.237 1.00 2.73 H new ATOM 0 HD11 ILE A 67 -7.870 2.762 7.449 1.00 2.37 H new ATOM 0 HD12 ILE A 67 -9.484 3.505 7.533 1.00 2.37 H new ATOM 0 HD13 ILE A 67 -8.399 3.886 6.175 1.00 2.37 H new TER 1014 ILE A 67