USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=11 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 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 43:sc= 0.0233 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 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 150:sc= 1.24 (180deg=1.09) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 CYS SG : rot 180:sc= 0.00761 USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0448 USER MOD Single : A 34 LYS NZ :NH3+ -120:sc= 0.484 (180deg=0.057) 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 HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 56 HIS : no HD1:sc= -2.18 X(o=-2.2,f=-2.1!) USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 60 MET CE :methyl 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 -7.494 7.694 -55.383 1.00 76.07 N ATOM 2 CA GLY A 1 -7.664 8.110 -53.982 1.00 74.99 C ATOM 3 C GLY A 1 -7.368 9.586 -53.850 1.00 74.96 C ATOM 4 O GLY A 1 -8.051 10.406 -54.457 1.00 75.74 O ATOM 0 H1 GLY A 1 -7.698 6.678 -55.471 1.00 76.07 H new ATOM 0 H2 GLY A 1 -8.148 8.232 -55.987 1.00 76.07 H new ATOM 0 H3 GLY A 1 -6.515 7.877 -55.683 1.00 76.07 H new ATOM 0 HA2 GLY A 1 -8.682 7.902 -53.652 1.00 74.99 H new ATOM 0 HA3 GLY A 1 -6.997 7.536 -53.339 1.00 74.99 H new ATOM 10 N SER A 2 -6.337 9.939 -53.089 1.00 74.14 N ATOM 11 CA SER A 2 -5.719 11.273 -53.052 1.00 74.20 C ATOM 12 C SER A 2 -4.199 11.170 -52.839 1.00 73.59 C ATOM 13 O SER A 2 -3.697 10.112 -52.448 1.00 73.02 O ATOM 14 CB SER A 2 -6.388 12.147 -51.983 1.00 73.71 C ATOM 15 OG SER A 2 -6.140 11.673 -50.671 1.00 72.56 O ATOM 0 H SER A 2 -5.886 9.281 -52.453 1.00 74.14 H new ATOM 0 HA SER A 2 -5.876 11.755 -54.017 1.00 74.20 H new ATOM 0 HB2 SER A 2 -6.023 13.170 -52.073 1.00 73.71 H new ATOM 0 HB3 SER A 2 -7.463 12.175 -52.160 1.00 73.71 H new ATOM 0 HG SER A 2 -6.582 12.259 -50.022 1.00 72.56 H new ATOM 21 N PHE A 3 -3.452 12.242 -53.120 1.00 73.80 N ATOM 22 CA PHE A 3 -1.982 12.241 -53.113 1.00 73.49 C ATOM 23 C PHE A 3 -1.373 12.301 -51.695 1.00 71.87 C ATOM 24 O PHE A 3 -2.079 12.425 -50.688 1.00 71.03 O ATOM 25 CB PHE A 3 -1.475 13.402 -53.995 1.00 74.61 C ATOM 26 CG PHE A 3 -2.004 13.471 -55.423 1.00 76.03 C ATOM 27 CD1 PHE A 3 -2.340 12.305 -56.143 1.00 76.43 C ATOM 28 CD2 PHE A 3 -2.130 14.724 -56.055 1.00 77.03 C ATOM 29 CE1 PHE A 3 -2.820 12.398 -57.460 1.00 77.80 C ATOM 30 CE2 PHE A 3 -2.606 14.818 -57.374 1.00 78.40 C ATOM 31 CZ PHE A 3 -2.953 13.654 -58.080 1.00 78.78 C ATOM 0 H PHE A 3 -3.854 13.148 -53.362 1.00 73.80 H new ATOM 0 HA PHE A 3 -1.648 11.288 -53.525 1.00 73.49 H new ATOM 0 HB2 PHE A 3 -1.723 14.339 -53.497 1.00 74.61 H new ATOM 0 HB3 PHE A 3 -0.388 13.343 -54.040 1.00 74.61 H new ATOM 0 HD1 PHE A 3 -2.228 11.336 -55.679 1.00 76.43 H new ATOM 0 HD2 PHE A 3 -1.858 15.622 -55.520 1.00 77.03 H new ATOM 0 HE1 PHE A 3 -3.088 11.501 -57.999 1.00 77.80 H new ATOM 0 HE2 PHE A 3 -2.705 15.785 -57.845 1.00 78.40 H new ATOM 0 HZ PHE A 3 -3.320 13.723 -59.093 1.00 78.78 H new ATOM 41 N THR A 4 -0.041 12.251 -51.603 1.00 71.49 N ATOM 42 CA THR A 4 0.713 12.489 -50.357 1.00 70.06 C ATOM 43 C THR A 4 0.350 13.835 -49.721 1.00 69.88 C ATOM 44 O THR A 4 0.384 14.877 -50.383 1.00 70.89 O ATOM 45 CB THR A 4 2.231 12.455 -50.598 1.00 69.96 C ATOM 46 OG1 THR A 4 2.573 13.220 -51.740 1.00 71.02 O ATOM 47 CG2 THR A 4 2.745 11.036 -50.819 1.00 69.76 C ATOM 0 H THR A 4 0.558 12.041 -52.401 1.00 71.49 H new ATOM 0 HA THR A 4 0.435 11.683 -49.678 1.00 70.06 H new ATOM 0 HB THR A 4 2.692 12.870 -49.702 1.00 69.96 H new ATOM 0 HG1 THR A 4 2.072 14.062 -51.732 1.00 71.02 H new ATOM 0 HG21 THR A 4 3.822 11.061 -50.985 1.00 69.76 H new ATOM 0 HG22 THR A 4 2.527 10.429 -49.940 1.00 69.76 H new ATOM 0 HG23 THR A 4 2.253 10.602 -51.690 1.00 69.76 H new ATOM 55 N MET A 5 0.033 13.818 -48.425 1.00 68.61 N ATOM 56 CA MET A 5 -0.253 15.000 -47.603 1.00 68.26 C ATOM 57 C MET A 5 1.038 15.616 -47.019 1.00 67.49 C ATOM 58 O MET A 5 1.981 14.866 -46.731 1.00 66.66 O ATOM 59 CB MET A 5 -1.199 14.621 -46.450 1.00 67.33 C ATOM 60 CG MET A 5 -2.572 14.130 -46.920 1.00 68.10 C ATOM 61 SD MET A 5 -3.649 13.609 -45.554 1.00 67.15 S ATOM 62 CE MET A 5 -5.147 13.220 -46.499 1.00 68.35 C ATOM 0 H MET A 5 -0.035 12.948 -47.897 1.00 68.61 H new ATOM 0 HA MET A 5 -0.725 15.742 -48.247 1.00 68.26 H new ATOM 0 HB2 MET A 5 -0.731 13.843 -45.848 1.00 67.33 H new ATOM 0 HB3 MET A 5 -1.334 15.487 -45.802 1.00 67.33 H new ATOM 0 HG2 MET A 5 -3.064 14.926 -47.479 1.00 68.10 H new ATOM 0 HG3 MET A 5 -2.437 13.295 -47.607 1.00 68.10 H new ATOM 0 HE1 MET A 5 -5.928 12.879 -45.819 1.00 68.35 H new ATOM 0 HE2 MET A 5 -5.488 14.112 -47.024 1.00 68.35 H new ATOM 0 HE3 MET A 5 -4.927 12.435 -47.222 1.00 68.35 H new ATOM 72 N PRO A 6 1.094 16.942 -46.775 1.00 67.74 N ATOM 73 CA PRO A 6 2.167 17.595 -46.012 1.00 66.95 C ATOM 74 C PRO A 6 2.274 17.120 -44.549 1.00 65.36 C ATOM 75 O PRO A 6 1.351 16.491 -44.018 1.00 64.96 O ATOM 76 CB PRO A 6 1.850 19.099 -46.065 1.00 67.83 C ATOM 77 CG PRO A 6 0.972 19.252 -47.303 1.00 69.18 C ATOM 78 CD PRO A 6 0.179 17.949 -47.299 1.00 68.94 C ATOM 0 HA PRO A 6 3.132 17.344 -46.452 1.00 66.95 H new ATOM 0 HB2 PRO A 6 1.331 19.429 -45.165 1.00 67.83 H new ATOM 0 HB3 PRO A 6 2.759 19.695 -46.145 1.00 67.83 H new ATOM 0 HG2 PRO A 6 0.322 20.124 -47.236 1.00 69.18 H new ATOM 0 HG3 PRO A 6 1.565 19.365 -48.211 1.00 69.18 H new ATOM 0 HD2 PRO A 6 -0.712 18.033 -46.676 1.00 68.94 H new ATOM 0 HD3 PRO A 6 -0.157 17.690 -48.303 1.00 68.94 H new ATOM 86 N GLY A 7 3.355 17.498 -43.861 1.00 64.51 N ATOM 87 CA GLY A 7 3.455 17.416 -42.395 1.00 63.09 C ATOM 88 C GLY A 7 3.965 16.096 -41.816 1.00 61.90 C ATOM 89 O GLY A 7 3.495 15.648 -40.767 1.00 60.82 O ATOM 0 H GLY A 7 4.193 17.873 -44.306 1.00 64.51 H new ATOM 0 HA2 GLY A 7 4.113 18.215 -42.053 1.00 63.09 H new ATOM 0 HA3 GLY A 7 2.469 17.614 -41.975 1.00 63.09 H new ATOM 93 N LEU A 8 4.926 15.459 -42.483 1.00 62.15 N ATOM 94 CA LEU A 8 5.596 14.240 -41.996 1.00 61.20 C ATOM 95 C LEU A 8 6.631 14.548 -40.892 1.00 60.01 C ATOM 96 O LEU A 8 7.844 14.459 -41.102 1.00 60.02 O ATOM 97 CB LEU A 8 6.158 13.414 -43.174 1.00 62.14 C ATOM 98 CG LEU A 8 5.158 12.457 -43.852 1.00 62.87 C ATOM 99 CD1 LEU A 8 4.677 11.348 -42.911 1.00 62.11 C ATOM 100 CD2 LEU A 8 3.925 13.160 -44.415 1.00 63.70 C ATOM 0 H LEU A 8 5.271 15.774 -43.390 1.00 62.15 H new ATOM 0 HA LEU A 8 4.852 13.609 -41.510 1.00 61.20 H new ATOM 0 HB2 LEU A 8 6.542 14.102 -43.927 1.00 62.14 H new ATOM 0 HB3 LEU A 8 7.005 12.830 -42.814 1.00 62.14 H new ATOM 0 HG LEU A 8 5.727 12.027 -44.677 1.00 62.87 H new ATOM 0 HD11 LEU A 8 3.975 10.702 -43.438 1.00 62.11 H new ATOM 0 HD12 LEU A 8 5.531 10.759 -42.577 1.00 62.11 H new ATOM 0 HD13 LEU A 8 4.183 11.793 -42.047 1.00 62.11 H new ATOM 0 HD21 LEU A 8 3.266 12.425 -44.877 1.00 63.70 H new ATOM 0 HD22 LEU A 8 3.395 13.666 -43.608 1.00 63.70 H new ATOM 0 HD23 LEU A 8 4.233 13.892 -45.162 1.00 63.70 H new ATOM 112 N VAL A 9 6.129 14.922 -39.712 1.00 59.06 N ATOM 113 CA VAL A 9 6.826 15.035 -38.435 1.00 57.77 C ATOM 114 C VAL A 9 5.858 14.690 -37.297 1.00 56.52 C ATOM 115 O VAL A 9 4.650 14.940 -37.364 1.00 56.85 O ATOM 116 CB VAL A 9 7.435 16.434 -38.187 1.00 58.15 C ATOM 117 CG1 VAL A 9 8.609 16.708 -39.127 1.00 59.23 C ATOM 118 CG2 VAL A 9 6.430 17.587 -38.322 1.00 58.79 C ATOM 0 H VAL A 9 5.145 15.173 -39.622 1.00 59.06 H new ATOM 0 HA VAL A 9 7.659 14.333 -38.467 1.00 57.77 H new ATOM 0 HB VAL A 9 7.772 16.404 -37.151 1.00 58.15 H new ATOM 0 HG11 VAL A 9 9.013 17.700 -38.925 1.00 59.23 H new ATOM 0 HG12 VAL A 9 9.386 15.960 -38.967 1.00 59.23 H new ATOM 0 HG13 VAL A 9 8.267 16.659 -40.161 1.00 59.23 H new ATOM 0 HG21 VAL A 9 6.935 18.534 -38.133 1.00 58.79 H new ATOM 0 HG22 VAL A 9 6.015 17.592 -39.330 1.00 58.79 H new ATOM 0 HG23 VAL A 9 5.625 17.455 -37.599 1.00 58.79 H new ATOM 128 N ASP A 10 6.421 14.132 -36.239 1.00 55.17 N ATOM 129 CA ASP A 10 5.821 13.935 -34.915 1.00 53.87 C ATOM 130 C ASP A 10 6.827 14.385 -33.846 1.00 52.85 C ATOM 131 O ASP A 10 7.926 13.836 -33.754 1.00 52.47 O ATOM 132 CB ASP A 10 5.428 12.457 -34.735 1.00 53.28 C ATOM 133 CG ASP A 10 4.638 12.194 -33.449 1.00 52.55 C ATOM 134 OD1 ASP A 10 5.147 12.428 -32.332 1.00 51.76 O ATOM 135 OD2 ASP A 10 3.466 11.754 -33.541 1.00 52.84 O ATOM 0 H ASP A 10 7.377 13.777 -36.277 1.00 55.17 H new ATOM 0 HA ASP A 10 4.914 14.532 -34.815 1.00 53.87 H new ATOM 0 HB2 ASP A 10 4.832 12.140 -35.591 1.00 53.28 H new ATOM 0 HB3 ASP A 10 6.331 11.846 -34.731 1.00 53.28 H new ATOM 140 N SER A 11 6.480 15.384 -33.032 1.00 52.48 N ATOM 141 CA SER A 11 7.402 16.019 -32.071 1.00 51.66 C ATOM 142 C SER A 11 7.570 15.228 -30.758 1.00 50.11 C ATOM 143 O SER A 11 7.498 15.801 -29.667 1.00 49.56 O ATOM 144 CB SER A 11 7.014 17.486 -31.846 1.00 52.16 C ATOM 145 OG SER A 11 7.177 18.216 -33.050 1.00 53.30 O ATOM 0 H SER A 11 5.542 15.784 -33.017 1.00 52.48 H new ATOM 0 HA SER A 11 8.395 16.002 -32.519 1.00 51.66 H new ATOM 0 HB2 SER A 11 5.980 17.550 -31.508 1.00 52.16 H new ATOM 0 HB3 SER A 11 7.633 17.919 -31.061 1.00 52.16 H new ATOM 0 HG SER A 11 6.926 19.152 -32.902 1.00 53.30 H new ATOM 151 N ASN A 12 7.794 13.913 -30.870 1.00 49.49 N ATOM 152 CA ASN A 12 7.967 12.922 -29.798 1.00 48.14 C ATOM 153 C ASN A 12 8.782 13.454 -28.586 1.00 46.83 C ATOM 154 O ASN A 12 10.005 13.594 -28.696 1.00 46.71 O ATOM 155 CB ASN A 12 8.646 11.689 -30.438 1.00 48.45 C ATOM 156 CG ASN A 12 8.784 10.533 -29.464 1.00 47.89 C ATOM 157 OD1 ASN A 12 9.857 10.219 -28.965 1.00 47.55 O ATOM 158 ND2 ASN A 12 7.700 9.879 -29.141 1.00 47.85 N ATOM 0 H ASN A 12 7.865 13.477 -31.790 1.00 49.49 H new ATOM 0 HA ASN A 12 6.993 12.670 -29.379 1.00 48.14 H new ATOM 0 HB2 ASN A 12 8.065 11.365 -31.302 1.00 48.45 H new ATOM 0 HB3 ASN A 12 9.633 11.971 -30.805 1.00 48.45 H new ATOM 0 HD21 ASN A 12 7.749 9.109 -28.474 1.00 47.85 H new ATOM 0 HD22 ASN A 12 6.805 10.139 -29.555 1.00 47.85 H new ATOM 165 N PRO A 13 8.144 13.763 -27.436 1.00 45.93 N ATOM 166 CA PRO A 13 8.800 14.431 -26.305 1.00 44.83 C ATOM 167 C PRO A 13 9.988 13.670 -25.711 1.00 43.70 C ATOM 168 O PRO A 13 9.995 12.435 -25.674 1.00 43.36 O ATOM 169 CB PRO A 13 7.713 14.628 -25.247 1.00 44.28 C ATOM 170 CG PRO A 13 6.446 14.741 -26.086 1.00 45.38 C ATOM 171 CD PRO A 13 6.703 13.742 -27.210 1.00 46.14 C ATOM 0 HA PRO A 13 9.234 15.367 -26.657 1.00 44.83 H new ATOM 0 HB2 PRO A 13 7.666 13.788 -24.554 1.00 44.28 H new ATOM 0 HB3 PRO A 13 7.885 15.524 -24.651 1.00 44.28 H new ATOM 0 HG2 PRO A 13 5.555 14.486 -25.512 1.00 45.38 H new ATOM 0 HG3 PRO A 13 6.301 15.752 -26.467 1.00 45.38 H new ATOM 0 HD2 PRO A 13 6.365 12.744 -26.931 1.00 46.14 H new ATOM 0 HD3 PRO A 13 6.161 14.021 -28.113 1.00 46.14 H new ATOM 179 N ALA A 14 10.968 14.400 -25.179 1.00 43.17 N ATOM 180 CA ALA A 14 12.103 13.812 -24.468 1.00 42.07 C ATOM 181 C ALA A 14 11.690 13.298 -23.065 1.00 40.45 C ATOM 182 O ALA A 14 10.757 13.842 -22.457 1.00 40.15 O ATOM 183 CB ALA A 14 13.240 14.840 -24.406 1.00 42.54 C ATOM 0 H ALA A 14 10.997 15.418 -25.229 1.00 43.17 H new ATOM 0 HA ALA A 14 12.459 12.937 -25.011 1.00 42.07 H new ATOM 0 HB1 ALA A 14 14.091 14.410 -23.877 1.00 42.54 H new ATOM 0 HB2 ALA A 14 13.541 15.111 -25.418 1.00 42.54 H new ATOM 0 HB3 ALA A 14 12.897 15.730 -23.879 1.00 42.54 H new ATOM 189 N PRO A 15 12.358 12.256 -22.532 1.00 39.49 N ATOM 190 CA PRO A 15 12.038 11.701 -21.220 1.00 38.04 C ATOM 191 C PRO A 15 12.527 12.590 -20.052 1.00 37.05 C ATOM 192 O PRO A 15 13.408 13.442 -20.256 1.00 37.38 O ATOM 193 CB PRO A 15 12.668 10.306 -21.206 1.00 37.62 C ATOM 194 CG PRO A 15 13.861 10.437 -22.146 1.00 38.46 C ATOM 195 CD PRO A 15 13.390 11.459 -23.181 1.00 39.86 C ATOM 0 HA PRO A 15 10.960 11.652 -21.067 1.00 38.04 H new ATOM 0 HB2 PRO A 15 12.979 10.018 -20.202 1.00 37.62 H new ATOM 0 HB3 PRO A 15 11.967 9.547 -21.553 1.00 37.62 H new ATOM 0 HG2 PRO A 15 14.751 10.781 -21.619 1.00 38.46 H new ATOM 0 HG3 PRO A 15 14.113 9.483 -22.610 1.00 38.46 H new ATOM 0 HD2 PRO A 15 14.217 12.088 -23.510 1.00 39.86 H new ATOM 0 HD3 PRO A 15 12.996 10.961 -24.067 1.00 39.86 H new ATOM 203 N PRO A 16 11.994 12.394 -18.826 1.00 35.94 N ATOM 204 CA PRO A 16 12.291 13.227 -17.655 1.00 35.09 C ATOM 205 C PRO A 16 13.766 13.251 -17.214 1.00 34.47 C ATOM 206 O PRO A 16 14.529 12.317 -17.483 1.00 34.30 O ATOM 207 CB PRO A 16 11.391 12.697 -16.532 1.00 34.20 C ATOM 208 CG PRO A 16 10.218 12.069 -17.275 1.00 34.76 C ATOM 209 CD PRO A 16 10.907 11.475 -18.498 1.00 35.62 C ATOM 0 HA PRO A 16 12.095 14.268 -17.911 1.00 35.09 H new ATOM 0 HB2 PRO A 16 11.911 11.965 -15.914 1.00 34.20 H new ATOM 0 HB3 PRO A 16 11.063 13.498 -15.870 1.00 34.20 H new ATOM 0 HG2 PRO A 16 9.716 11.307 -16.678 1.00 34.76 H new ATOM 0 HG3 PRO A 16 9.464 12.808 -17.548 1.00 34.76 H new ATOM 0 HD2 PRO A 16 11.289 10.477 -18.285 1.00 35.62 H new ATOM 0 HD3 PRO A 16 10.211 11.379 -19.331 1.00 35.62 H new ATOM 217 N GLU A 17 14.166 14.321 -16.521 1.00 34.27 N ATOM 218 CA GLU A 17 15.565 14.592 -16.131 1.00 33.97 C ATOM 219 C GLU A 17 15.761 15.389 -14.817 1.00 33.49 C ATOM 220 O GLU A 17 16.909 15.620 -14.419 1.00 33.54 O ATOM 221 CB GLU A 17 16.272 15.298 -17.308 1.00 34.88 C ATOM 222 CG GLU A 17 15.729 16.708 -17.592 1.00 35.65 C ATOM 223 CD GLU A 17 16.268 17.251 -18.918 1.00 36.72 C ATOM 224 OE1 GLU A 17 15.617 17.040 -19.972 1.00 37.35 O ATOM 225 OE2 GLU A 17 17.328 17.921 -18.936 1.00 37.06 O ATOM 0 H GLU A 17 13.517 15.042 -16.206 1.00 34.27 H new ATOM 0 HA GLU A 17 16.011 13.622 -15.912 1.00 33.97 H new ATOM 0 HB2 GLU A 17 17.339 15.364 -17.094 1.00 34.88 H new ATOM 0 HB3 GLU A 17 16.164 14.688 -18.205 1.00 34.88 H new ATOM 0 HG2 GLU A 17 14.640 16.682 -17.622 1.00 35.65 H new ATOM 0 HG3 GLU A 17 16.009 17.379 -16.780 1.00 35.65 H new ATOM 232 N SER A 18 14.688 15.827 -14.140 1.00 33.16 N ATOM 233 CA SER A 18 14.752 16.823 -13.050 1.00 32.99 C ATOM 234 C SER A 18 14.184 16.407 -11.679 1.00 31.74 C ATOM 235 O SER A 18 14.295 17.189 -10.728 1.00 31.49 O ATOM 236 CB SER A 18 14.098 18.125 -13.513 1.00 34.09 C ATOM 237 OG SER A 18 12.715 17.930 -13.708 1.00 34.30 O ATOM 0 H SER A 18 13.742 15.499 -14.333 1.00 33.16 H new ATOM 0 HA SER A 18 15.819 16.940 -12.858 1.00 32.99 H new ATOM 0 HB2 SER A 18 14.262 18.907 -12.772 1.00 34.09 H new ATOM 0 HB3 SER A 18 14.560 18.463 -14.441 1.00 34.09 H new ATOM 0 HG SER A 18 12.305 18.770 -14.003 1.00 34.30 H new ATOM 243 N GLN A 19 13.653 15.191 -11.503 1.00 31.07 N ATOM 244 CA GLN A 19 13.303 14.662 -10.173 1.00 29.93 C ATOM 245 C GLN A 19 14.571 14.395 -9.333 1.00 29.00 C ATOM 246 O GLN A 19 15.621 14.016 -9.869 1.00 29.39 O ATOM 247 CB GLN A 19 12.400 13.413 -10.293 1.00 29.97 C ATOM 248 CG GLN A 19 11.828 12.965 -8.934 1.00 29.38 C ATOM 249 CD GLN A 19 10.828 11.815 -9.035 1.00 29.30 C ATOM 250 OE1 GLN A 19 9.616 12.013 -9.064 1.00 29.46 O ATOM 251 NE2 GLN A 19 11.284 10.585 -9.026 1.00 29.20 N ATOM 0 H GLN A 19 13.454 14.548 -12.270 1.00 31.07 H new ATOM 0 HA GLN A 19 12.726 15.419 -9.642 1.00 29.93 H new ATOM 0 HB2 GLN A 19 11.578 13.627 -10.976 1.00 29.97 H new ATOM 0 HB3 GLN A 19 12.973 12.595 -10.730 1.00 29.97 H new ATOM 0 HG2 GLN A 19 12.651 12.663 -8.286 1.00 29.38 H new ATOM 0 HG3 GLN A 19 11.342 13.816 -8.457 1.00 29.38 H new ATOM 0 HE21 GLN A 19 12.289 10.414 -9.002 1.00 29.20 H new ATOM 0 HE22 GLN A 19 10.633 9.800 -9.043 1.00 29.20 H new ATOM 260 N GLU A 20 14.482 14.593 -8.017 1.00 27.91 N ATOM 261 CA GLU A 20 15.555 14.406 -7.026 1.00 27.01 C ATOM 262 C GLU A 20 15.245 13.234 -6.068 1.00 25.21 C ATOM 263 O GLU A 20 14.078 12.946 -5.793 1.00 24.73 O ATOM 264 CB GLU A 20 15.766 15.717 -6.242 1.00 27.49 C ATOM 265 CG GLU A 20 16.106 16.916 -7.146 1.00 28.89 C ATOM 266 CD GLU A 20 16.421 18.179 -6.332 1.00 29.15 C ATOM 267 OE1 GLU A 20 17.542 18.271 -5.776 1.00 28.89 O ATOM 268 OE2 GLU A 20 15.563 19.093 -6.269 1.00 29.81 O ATOM 0 H GLU A 20 13.613 14.906 -7.585 1.00 27.91 H new ATOM 0 HA GLU A 20 16.474 14.152 -7.554 1.00 27.01 H new ATOM 0 HB2 GLU A 20 14.863 15.943 -5.674 1.00 27.49 H new ATOM 0 HB3 GLU A 20 16.570 15.575 -5.520 1.00 27.49 H new ATOM 0 HG2 GLU A 20 16.962 16.666 -7.773 1.00 28.89 H new ATOM 0 HG3 GLU A 20 15.268 17.115 -7.814 1.00 28.89 H new ATOM 275 N LYS A 21 16.275 12.580 -5.513 1.00 24.31 N ATOM 276 CA LYS A 21 16.159 11.435 -4.587 1.00 22.64 C ATOM 277 C LYS A 21 15.550 11.864 -3.239 1.00 21.66 C ATOM 278 O LYS A 21 15.845 12.960 -2.746 1.00 22.21 O ATOM 279 CB LYS A 21 17.557 10.796 -4.442 1.00 22.56 C ATOM 280 CG LYS A 21 17.576 9.406 -3.789 1.00 21.39 C ATOM 281 CD LYS A 21 17.167 8.264 -4.734 1.00 21.85 C ATOM 282 CE LYS A 21 17.313 6.922 -4.004 1.00 21.01 C ATOM 283 NZ LYS A 21 16.933 5.779 -4.864 1.00 21.32 N ATOM 0 H LYS A 21 17.244 12.838 -5.699 1.00 24.31 H new ATOM 0 HA LYS A 21 15.472 10.689 -4.986 1.00 22.64 H new ATOM 0 HB2 LYS A 21 18.009 10.721 -5.431 1.00 22.56 H new ATOM 0 HB3 LYS A 21 18.185 11.465 -3.854 1.00 22.56 H new ATOM 0 HG2 LYS A 21 18.578 9.208 -3.410 1.00 21.39 H new ATOM 0 HG3 LYS A 21 16.905 9.411 -2.930 1.00 21.39 H new ATOM 0 HD2 LYS A 21 16.137 8.401 -5.064 1.00 21.85 H new ATOM 0 HD3 LYS A 21 17.792 8.275 -5.627 1.00 21.85 H new ATOM 0 HE2 LYS A 21 18.344 6.800 -3.673 1.00 21.01 H new ATOM 0 HE3 LYS A 21 16.690 6.926 -3.110 1.00 21.01 H new ATOM 0 HZ1 LYS A 21 17.046 4.892 -4.333 1.00 21.32 H new ATOM 0 HZ2 LYS A 21 15.941 5.882 -5.159 1.00 21.32 H new ATOM 0 HZ3 LYS A 21 17.544 5.759 -5.705 1.00 21.32 H new ATOM 297 N LYS A 22 14.706 11.019 -2.635 1.00 20.37 N ATOM 298 CA LYS A 22 14.059 11.218 -1.314 1.00 19.36 C ATOM 299 C LYS A 22 14.832 10.521 -0.174 1.00 17.95 C ATOM 300 O LYS A 22 15.575 9.573 -0.455 1.00 17.57 O ATOM 301 CB LYS A 22 12.604 10.697 -1.371 1.00 18.99 C ATOM 302 CG LYS A 22 11.546 11.762 -1.692 1.00 20.23 C ATOM 303 CD LYS A 22 11.621 12.362 -3.105 1.00 21.65 C ATOM 304 CE LYS A 22 12.334 13.721 -3.112 1.00 22.96 C ATOM 305 NZ LYS A 22 12.185 14.397 -4.420 1.00 24.48 N ATOM 0 H LYS A 22 14.437 10.135 -3.066 1.00 20.37 H new ATOM 0 HA LYS A 22 14.064 12.286 -1.096 1.00 19.36 H new ATOM 0 HB2 LYS A 22 12.545 9.910 -2.123 1.00 18.99 H new ATOM 0 HB3 LYS A 22 12.359 10.241 -0.412 1.00 18.99 H new ATOM 0 HG2 LYS A 22 10.558 11.321 -1.555 1.00 20.23 H new ATOM 0 HG3 LYS A 22 11.638 12.571 -0.967 1.00 20.23 H new ATOM 0 HD2 LYS A 22 12.147 11.672 -3.765 1.00 21.65 H new ATOM 0 HD3 LYS A 22 10.613 12.479 -3.504 1.00 21.65 H new ATOM 0 HE2 LYS A 22 11.925 14.353 -2.324 1.00 22.96 H new ATOM 0 HE3 LYS A 22 13.392 13.581 -2.891 1.00 22.96 H new ATOM 0 HZ1 LYS A 22 12.196 15.428 -4.281 1.00 24.48 H new ATOM 0 HZ2 LYS A 22 12.971 14.123 -5.044 1.00 24.48 H new ATOM 0 HZ3 LYS A 22 11.283 14.116 -4.855 1.00 24.48 H new ATOM 319 N PRO A 23 14.655 10.929 1.096 1.00 17.37 N ATOM 320 CA PRO A 23 15.231 10.231 2.250 1.00 16.11 C ATOM 321 C PRO A 23 14.591 8.846 2.463 1.00 14.64 C ATOM 322 O PRO A 23 13.499 8.573 1.959 1.00 14.56 O ATOM 323 CB PRO A 23 14.990 11.160 3.444 1.00 16.23 C ATOM 324 CG PRO A 23 13.695 11.874 3.061 1.00 17.16 C ATOM 325 CD PRO A 23 13.834 12.048 1.550 1.00 18.12 C ATOM 0 HA PRO A 23 16.293 10.029 2.106 1.00 16.11 H new ATOM 0 HB2 PRO A 23 14.885 10.603 4.375 1.00 16.23 H new ATOM 0 HB3 PRO A 23 15.813 11.861 3.583 1.00 16.23 H new ATOM 0 HG2 PRO A 23 12.816 11.283 3.320 1.00 17.16 H new ATOM 0 HG3 PRO A 23 13.596 12.833 3.570 1.00 17.16 H new ATOM 0 HD2 PRO A 23 12.858 12.040 1.064 1.00 18.12 H new ATOM 0 HD3 PRO A 23 14.303 13.001 1.307 1.00 18.12 H new ATOM 333 N LEU A 24 15.257 7.969 3.217 1.00 13.71 N ATOM 334 CA LEU A 24 14.795 6.609 3.535 1.00 12.44 C ATOM 335 C LEU A 24 14.245 6.529 4.969 1.00 11.28 C ATOM 336 O LEU A 24 14.788 7.156 5.887 1.00 11.39 O ATOM 337 CB LEU A 24 15.924 5.585 3.293 1.00 12.70 C ATOM 338 CG LEU A 24 16.257 5.219 1.828 1.00 13.76 C ATOM 339 CD1 LEU A 24 15.044 4.657 1.083 1.00 14.17 C ATOM 340 CD2 LEU A 24 16.832 6.369 1.004 1.00 15.04 C ATOM 0 H LEU A 24 16.160 8.188 3.637 1.00 13.71 H new ATOM 0 HA LEU A 24 13.972 6.359 2.866 1.00 12.44 H new ATOM 0 HB2 LEU A 24 16.832 5.970 3.758 1.00 12.70 H new ATOM 0 HB3 LEU A 24 15.662 4.666 3.818 1.00 12.70 H new ATOM 0 HG LEU A 24 17.030 4.457 1.925 1.00 13.76 H new ATOM 0 HD11 LEU A 24 15.326 4.415 0.059 1.00 14.17 H new ATOM 0 HD12 LEU A 24 14.694 3.756 1.586 1.00 14.17 H new ATOM 0 HD13 LEU A 24 14.247 5.400 1.073 1.00 14.17 H new ATOM 0 HD21 LEU A 24 17.036 6.024 -0.010 1.00 15.04 H new ATOM 0 HD22 LEU A 24 16.113 7.188 0.971 1.00 15.04 H new ATOM 0 HD23 LEU A 24 17.758 6.717 1.462 1.00 15.04 H new ATOM 352 N LYS A 25 13.161 5.764 5.170 1.00 10.50 N ATOM 353 CA LYS A 25 12.359 5.774 6.409 1.00 9.62 C ATOM 354 C LYS A 25 13.084 5.120 7.610 1.00 8.33 C ATOM 355 O LYS A 25 13.925 4.236 7.394 1.00 8.31 O ATOM 356 CB LYS A 25 10.962 5.155 6.168 1.00 10.04 C ATOM 357 CG LYS A 25 10.187 5.888 5.054 1.00 11.59 C ATOM 358 CD LYS A 25 8.726 5.440 4.887 1.00 12.58 C ATOM 359 CE LYS A 25 7.803 5.982 5.989 1.00 12.99 C ATOM 360 NZ LYS A 25 6.383 5.949 5.563 1.00 14.45 N ATOM 0 H LYS A 25 12.810 5.112 4.469 1.00 10.50 H new ATOM 0 HA LYS A 25 12.222 6.819 6.685 1.00 9.62 H new ATOM 0 HB2 LYS A 25 11.073 4.104 5.901 1.00 10.04 H new ATOM 0 HB3 LYS A 25 10.386 5.190 7.093 1.00 10.04 H new ATOM 0 HG2 LYS A 25 10.203 6.958 5.262 1.00 11.59 H new ATOM 0 HG3 LYS A 25 10.709 5.739 4.109 1.00 11.59 H new ATOM 0 HD2 LYS A 25 8.358 5.773 3.916 1.00 12.58 H new ATOM 0 HD3 LYS A 25 8.683 4.351 4.888 1.00 12.58 H new ATOM 0 HE2 LYS A 25 7.927 5.389 6.895 1.00 12.99 H new ATOM 0 HE3 LYS A 25 8.088 7.005 6.235 1.00 12.99 H new ATOM 0 HZ1 LYS A 25 5.783 6.321 6.327 1.00 14.45 H new ATOM 0 HZ2 LYS A 25 6.262 6.534 4.712 1.00 14.45 H new ATOM 0 HZ3 LYS A 25 6.107 4.969 5.351 1.00 14.45 H new ATOM 374 N PRO A 26 12.777 5.517 8.863 1.00 7.79 N ATOM 375 CA PRO A 26 13.478 5.049 10.065 1.00 7.01 C ATOM 376 C PRO A 26 13.404 3.539 10.358 1.00 6.27 C ATOM 377 O PRO A 26 12.599 2.795 9.789 1.00 6.46 O ATOM 378 CB PRO A 26 12.854 5.838 11.227 1.00 7.19 C ATOM 379 CG PRO A 26 12.372 7.127 10.577 1.00 8.35 C ATOM 380 CD PRO A 26 11.879 6.615 9.228 1.00 8.58 C ATOM 0 HA PRO A 26 14.545 5.219 9.919 1.00 7.01 H new ATOM 0 HB2 PRO A 26 12.031 5.290 11.686 1.00 7.19 H new ATOM 0 HB3 PRO A 26 13.583 6.035 12.013 1.00 7.19 H new ATOM 0 HG2 PRO A 26 11.578 7.605 11.151 1.00 8.35 H new ATOM 0 HG3 PRO A 26 13.173 7.859 10.471 1.00 8.35 H new ATOM 0 HD2 PRO A 26 10.847 6.270 9.295 1.00 8.58 H new ATOM 0 HD3 PRO A 26 11.903 7.405 8.478 1.00 8.58 H new ATOM 388 N CYS A 27 14.201 3.090 11.330 1.00 6.24 N ATOM 389 CA CYS A 27 13.899 1.889 12.120 1.00 6.20 C ATOM 390 C CYS A 27 12.560 2.075 12.869 1.00 5.08 C ATOM 391 O CYS A 27 12.192 3.200 13.209 1.00 5.02 O ATOM 392 CB CYS A 27 15.037 1.639 13.122 1.00 7.15 C ATOM 393 SG CYS A 27 16.642 1.468 12.285 1.00 9.17 S ATOM 0 H CYS A 27 15.074 3.547 11.593 1.00 6.24 H new ATOM 0 HA CYS A 27 13.811 1.029 11.456 1.00 6.20 H new ATOM 0 HB2 CYS A 27 15.083 2.463 13.834 1.00 7.15 H new ATOM 0 HB3 CYS A 27 14.827 0.735 13.694 1.00 7.15 H new ATOM 0 HG CYS A 27 17.572 1.261 13.169 1.00 9.17 H new ATOM 399 N CYS A 28 11.830 0.994 13.152 1.00 4.95 N ATOM 400 CA CYS A 28 10.493 1.025 13.774 1.00 4.26 C ATOM 401 C CYS A 28 9.444 1.847 12.985 1.00 3.67 C ATOM 402 O CYS A 28 8.517 2.419 13.567 1.00 3.87 O ATOM 403 CB CYS A 28 10.595 1.390 15.268 1.00 4.61 C ATOM 404 SG CYS A 28 11.643 0.189 16.143 1.00 5.97 S ATOM 0 H CYS A 28 12.155 0.048 12.953 1.00 4.95 H new ATOM 0 HA CYS A 28 10.092 0.013 13.722 1.00 4.26 H new ATOM 0 HB2 CYS A 28 11.010 2.392 15.377 1.00 4.61 H new ATOM 0 HB3 CYS A 28 9.600 1.407 15.714 1.00 4.61 H new ATOM 0 HG CYS A 28 11.719 0.514 17.399 1.00 5.97 H new ATOM 410 N ALA A 29 9.589 1.909 11.658 1.00 3.21 N ATOM 411 CA ALA A 29 8.601 2.420 10.702 1.00 2.85 C ATOM 412 C ALA A 29 7.983 1.250 9.897 1.00 2.24 C ATOM 413 O ALA A 29 8.200 0.083 10.235 1.00 2.06 O ATOM 414 CB ALA A 29 9.310 3.454 9.815 1.00 3.15 C ATOM 0 H ALA A 29 10.441 1.588 11.198 1.00 3.21 H new ATOM 0 HA ALA A 29 7.767 2.908 11.207 1.00 2.85 H new ATOM 0 HB1 ALA A 29 8.603 3.857 9.089 1.00 3.15 H new ATOM 0 HB2 ALA A 29 9.694 4.264 10.436 1.00 3.15 H new ATOM 0 HB3 ALA A 29 10.137 2.977 9.289 1.00 3.15 H new ATOM 420 N SER A 30 7.238 1.533 8.825 1.00 2.15 N ATOM 421 CA SER A 30 6.738 0.533 7.870 1.00 1.74 C ATOM 422 C SER A 30 7.312 0.751 6.455 1.00 1.73 C ATOM 423 O SER A 30 6.641 1.312 5.584 1.00 2.05 O ATOM 424 CB SER A 30 5.205 0.466 7.917 1.00 1.93 C ATOM 425 OG SER A 30 4.578 1.741 7.950 1.00 3.35 O ATOM 0 H SER A 30 6.958 2.485 8.589 1.00 2.15 H new ATOM 0 HA SER A 30 7.100 -0.450 8.170 1.00 1.74 H new ATOM 0 HB2 SER A 30 4.847 -0.082 7.046 1.00 1.93 H new ATOM 0 HB3 SER A 30 4.902 -0.101 8.797 1.00 1.93 H new ATOM 0 HG SER A 30 3.605 1.626 7.977 1.00 3.35 H new ATOM 431 N PRO A 31 8.578 0.355 6.198 1.00 1.69 N ATOM 432 CA PRO A 31 9.190 0.455 4.868 1.00 1.80 C ATOM 433 C PRO A 31 8.613 -0.529 3.835 1.00 1.38 C ATOM 434 O PRO A 31 8.544 -0.184 2.653 1.00 1.39 O ATOM 435 CB PRO A 31 10.685 0.203 5.097 1.00 2.15 C ATOM 436 CG PRO A 31 10.714 -0.688 6.337 1.00 2.10 C ATOM 437 CD PRO A 31 9.562 -0.125 7.163 1.00 1.89 C ATOM 0 HA PRO A 31 8.984 1.434 4.436 1.00 1.80 H new ATOM 0 HB2 PRO A 31 11.145 -0.289 4.239 1.00 2.15 H new ATOM 0 HB3 PRO A 31 11.228 1.134 5.260 1.00 2.15 H new ATOM 0 HG2 PRO A 31 10.562 -1.738 6.088 1.00 2.10 H new ATOM 0 HG3 PRO A 31 11.665 -0.621 6.865 1.00 2.10 H new ATOM 0 HD2 PRO A 31 9.134 -0.891 7.810 1.00 1.89 H new ATOM 0 HD3 PRO A 31 9.903 0.684 7.809 1.00 1.89 H new ATOM 445 N GLU A 32 8.177 -1.734 4.231 1.00 1.14 N ATOM 446 CA GLU A 32 7.714 -2.746 3.265 1.00 1.02 C ATOM 447 C GLU A 32 6.391 -2.359 2.601 1.00 0.90 C ATOM 448 O GLU A 32 6.236 -2.596 1.401 1.00 0.87 O ATOM 449 CB GLU A 32 7.586 -4.141 3.899 1.00 1.12 C ATOM 450 CG GLU A 32 8.958 -4.768 4.177 1.00 2.49 C ATOM 451 CD GLU A 32 8.882 -6.196 4.742 1.00 2.90 C ATOM 452 OE1 GLU A 32 7.954 -6.971 4.399 1.00 3.62 O ATOM 453 OE2 GLU A 32 9.790 -6.573 5.525 1.00 3.72 O ATOM 0 H GLU A 32 8.135 -2.032 5.206 1.00 1.14 H new ATOM 0 HA GLU A 32 8.484 -2.785 2.495 1.00 1.02 H new ATOM 0 HB2 GLU A 32 7.025 -4.067 4.830 1.00 1.12 H new ATOM 0 HB3 GLU A 32 7.017 -4.791 3.235 1.00 1.12 H new ATOM 0 HG2 GLU A 32 9.535 -4.783 3.252 1.00 2.49 H new ATOM 0 HG3 GLU A 32 9.500 -4.137 4.881 1.00 2.49 H new ATOM 460 N THR A 33 5.472 -1.719 3.334 1.00 0.92 N ATOM 461 CA THR A 33 4.190 -1.232 2.798 1.00 0.95 C ATOM 462 C THR A 33 4.403 -0.156 1.734 1.00 1.05 C ATOM 463 O THR A 33 3.863 -0.247 0.631 1.00 1.03 O ATOM 464 CB THR A 33 3.297 -0.664 3.916 1.00 1.31 C ATOM 465 OG1 THR A 33 4.010 0.241 4.714 1.00 1.62 O ATOM 466 CG2 THR A 33 2.763 -1.749 4.854 1.00 1.22 C ATOM 0 H THR A 33 5.597 -1.521 4.327 1.00 0.92 H new ATOM 0 HA THR A 33 3.694 -2.089 2.343 1.00 0.95 H new ATOM 0 HB THR A 33 2.466 -0.179 3.404 1.00 1.31 H new ATOM 0 HG1 THR A 33 3.423 0.591 5.417 1.00 1.62 H new ATOM 0 HG21 THR A 33 2.140 -1.291 5.622 1.00 1.22 H new ATOM 0 HG22 THR A 33 2.169 -2.463 4.283 1.00 1.22 H new ATOM 0 HG23 THR A 33 3.599 -2.266 5.325 1.00 1.22 H new ATOM 474 N LYS A 34 5.289 0.808 2.015 1.00 1.19 N ATOM 475 CA LYS A 34 5.783 1.822 1.071 1.00 1.38 C ATOM 476 C LYS A 34 6.384 1.180 -0.187 1.00 1.20 C ATOM 477 O LYS A 34 5.941 1.470 -1.301 1.00 1.16 O ATOM 478 CB LYS A 34 6.759 2.741 1.838 1.00 1.74 C ATOM 479 CG LYS A 34 7.830 3.466 1.015 1.00 1.95 C ATOM 480 CD LYS A 34 7.225 4.412 -0.022 1.00 2.91 C ATOM 481 CE LYS A 34 8.356 5.070 -0.803 1.00 3.31 C ATOM 482 NZ LYS A 34 7.838 5.838 -1.954 1.00 4.16 N ATOM 0 H LYS A 34 5.699 0.908 2.944 1.00 1.19 H new ATOM 0 HA LYS A 34 4.964 2.433 0.691 1.00 1.38 H new ATOM 0 HB2 LYS A 34 6.172 3.493 2.365 1.00 1.74 H new ATOM 0 HB3 LYS A 34 7.263 2.141 2.596 1.00 1.74 H new ATOM 0 HG2 LYS A 34 8.478 4.031 1.685 1.00 1.95 H new ATOM 0 HG3 LYS A 34 8.457 2.731 0.510 1.00 1.95 H new ATOM 0 HD2 LYS A 34 6.569 3.862 -0.697 1.00 2.91 H new ATOM 0 HD3 LYS A 34 6.614 5.170 0.469 1.00 2.91 H new ATOM 0 HE2 LYS A 34 8.918 5.732 -0.145 1.00 3.31 H new ATOM 0 HE3 LYS A 34 9.050 4.307 -1.155 1.00 3.31 H new ATOM 0 HZ1 LYS A 34 8.238 5.455 -2.835 1.00 4.16 H new ATOM 0 HZ2 LYS A 34 6.801 5.763 -1.983 1.00 4.16 H new ATOM 0 HZ3 LYS A 34 8.110 6.837 -1.856 1.00 4.16 H new ATOM 496 N LYS A 35 7.347 0.264 -0.032 1.00 1.16 N ATOM 497 CA LYS A 35 7.979 -0.428 -1.173 1.00 1.12 C ATOM 498 C LYS A 35 6.978 -1.244 -1.994 1.00 0.91 C ATOM 499 O LYS A 35 7.115 -1.295 -3.217 1.00 0.98 O ATOM 500 CB LYS A 35 9.139 -1.307 -0.677 1.00 1.23 C ATOM 501 CG LYS A 35 10.520 -0.680 -0.888 1.00 1.65 C ATOM 502 CD LYS A 35 10.732 0.700 -0.250 1.00 1.92 C ATOM 503 CE LYS A 35 12.151 1.125 -0.625 1.00 2.52 C ATOM 504 NZ LYS A 35 12.590 2.319 0.117 1.00 2.44 N ATOM 0 H LYS A 35 7.711 -0.020 0.877 1.00 1.16 H new ATOM 0 HA LYS A 35 8.372 0.336 -1.844 1.00 1.12 H new ATOM 0 HB2 LYS A 35 9.001 -1.511 0.385 1.00 1.23 H new ATOM 0 HB3 LYS A 35 9.103 -2.266 -1.193 1.00 1.23 H new ATOM 0 HG2 LYS A 35 11.272 -1.362 -0.492 1.00 1.65 H new ATOM 0 HG3 LYS A 35 10.700 -0.595 -1.960 1.00 1.65 H new ATOM 0 HD2 LYS A 35 9.999 1.417 -0.620 1.00 1.92 H new ATOM 0 HD3 LYS A 35 10.613 0.652 0.832 1.00 1.92 H new ATOM 0 HE2 LYS A 35 12.839 0.303 -0.426 1.00 2.52 H new ATOM 0 HE3 LYS A 35 12.197 1.327 -1.695 1.00 2.52 H new ATOM 0 HZ1 LYS A 35 13.558 2.570 -0.170 1.00 2.44 H new ATOM 0 HZ2 LYS A 35 11.950 3.112 -0.092 1.00 2.44 H new ATOM 0 HZ3 LYS A 35 12.573 2.119 1.138 1.00 2.44 H new ATOM 518 N ALA A 36 5.962 -1.818 -1.348 1.00 0.76 N ATOM 519 CA ALA A 36 4.915 -2.604 -1.995 1.00 0.64 C ATOM 520 C ALA A 36 3.863 -1.732 -2.707 1.00 0.61 C ATOM 521 O ALA A 36 3.391 -2.133 -3.774 1.00 0.54 O ATOM 522 CB ALA A 36 4.290 -3.541 -0.956 1.00 0.63 C ATOM 0 H ALA A 36 5.843 -1.747 -0.337 1.00 0.76 H new ATOM 0 HA ALA A 36 5.366 -3.198 -2.790 1.00 0.64 H new ATOM 0 HB1 ALA A 36 3.506 -4.134 -1.426 1.00 0.63 H new ATOM 0 HB2 ALA A 36 5.057 -4.205 -0.556 1.00 0.63 H new ATOM 0 HB3 ALA A 36 3.862 -2.951 -0.145 1.00 0.63 H new ATOM 528 N ARG A 37 3.538 -0.533 -2.185 1.00 0.76 N ATOM 529 CA ARG A 37 2.741 0.490 -2.892 1.00 0.90 C ATOM 530 C ARG A 37 3.465 0.930 -4.160 1.00 0.90 C ATOM 531 O ARG A 37 2.878 0.816 -5.230 1.00 0.86 O ATOM 532 CB ARG A 37 2.508 1.681 -1.942 1.00 1.23 C ATOM 533 CG ARG A 37 1.676 2.826 -2.534 1.00 1.77 C ATOM 534 CD ARG A 37 0.192 2.471 -2.681 1.00 1.68 C ATOM 535 NE ARG A 37 -0.565 3.593 -3.258 1.00 2.63 N ATOM 536 CZ ARG A 37 -0.967 4.694 -2.595 1.00 2.56 C ATOM 537 NH1 ARG A 37 -0.720 4.863 -1.286 1.00 2.20 N ATOM 538 NH2 ARG A 37 -1.634 5.648 -3.256 1.00 4.01 N ATOM 0 H ARG A 37 3.825 -0.244 -1.250 1.00 0.76 H new ATOM 0 HA ARG A 37 1.776 0.078 -3.187 1.00 0.90 H new ATOM 0 HB2 ARG A 37 2.011 1.318 -1.042 1.00 1.23 H new ATOM 0 HB3 ARG A 37 3.476 2.076 -1.634 1.00 1.23 H new ATOM 0 HG2 ARG A 37 1.773 3.705 -1.897 1.00 1.77 H new ATOM 0 HG3 ARG A 37 2.079 3.094 -3.511 1.00 1.77 H new ATOM 0 HD2 ARG A 37 0.086 1.592 -3.316 1.00 1.68 H new ATOM 0 HD3 ARG A 37 -0.222 2.212 -1.706 1.00 1.68 H new ATOM 0 HE ARG A 37 -0.807 3.531 -4.247 1.00 2.63 H new ATOM 0 HH11 ARG A 37 -0.215 4.146 -0.766 1.00 2.20 H new ATOM 0 HH12 ARG A 37 -1.038 5.708 -0.812 1.00 2.20 H new ATOM 0 HH21 ARG A 37 -1.832 5.536 -4.250 1.00 4.01 H new ATOM 0 HH22 ARG A 37 -1.944 6.487 -2.765 1.00 4.01 H new ATOM 552 N ASP A 38 4.729 1.347 -4.058 1.00 1.00 N ATOM 553 CA ASP A 38 5.567 1.745 -5.196 1.00 1.13 C ATOM 554 C ASP A 38 5.596 0.634 -6.257 1.00 0.96 C ATOM 555 O ASP A 38 5.269 0.873 -7.415 1.00 0.96 O ATOM 556 CB ASP A 38 7.010 2.035 -4.734 1.00 1.40 C ATOM 557 CG ASP A 38 7.245 3.357 -3.995 1.00 1.78 C ATOM 558 OD1 ASP A 38 6.303 4.141 -3.728 1.00 1.97 O ATOM 559 OD2 ASP A 38 8.425 3.654 -3.690 1.00 2.91 O ATOM 0 H ASP A 38 5.211 1.420 -3.162 1.00 1.00 H new ATOM 0 HA ASP A 38 5.137 2.649 -5.627 1.00 1.13 H new ATOM 0 HB2 ASP A 38 7.329 1.221 -4.084 1.00 1.40 H new ATOM 0 HB3 ASP A 38 7.658 2.015 -5.610 1.00 1.40 H new ATOM 564 N ALA A 39 5.903 -0.604 -5.854 1.00 0.88 N ATOM 565 CA ALA A 39 5.990 -1.746 -6.754 1.00 0.85 C ATOM 566 C ALA A 39 4.648 -2.031 -7.444 1.00 0.72 C ATOM 567 O ALA A 39 4.618 -2.189 -8.660 1.00 0.80 O ATOM 568 CB ALA A 39 6.498 -2.964 -5.973 1.00 0.85 C ATOM 0 H ALA A 39 6.099 -0.838 -4.881 1.00 0.88 H new ATOM 0 HA ALA A 39 6.698 -1.516 -7.550 1.00 0.85 H new ATOM 0 HB1 ALA A 39 6.565 -3.822 -6.641 1.00 0.85 H new ATOM 0 HB2 ALA A 39 7.483 -2.747 -5.561 1.00 0.85 H new ATOM 0 HB3 ALA A 39 5.807 -3.190 -5.161 1.00 0.85 H new ATOM 574 N CYS A 40 3.526 -2.035 -6.715 1.00 0.58 N ATOM 575 CA CYS A 40 2.214 -2.291 -7.317 1.00 0.49 C ATOM 576 C CYS A 40 1.784 -1.143 -8.249 1.00 0.48 C ATOM 577 O CYS A 40 1.312 -1.387 -9.362 1.00 0.49 O ATOM 578 CB CYS A 40 1.187 -2.558 -6.205 1.00 0.44 C ATOM 579 SG CYS A 40 -0.395 -3.253 -6.762 1.00 0.44 S ATOM 0 H CYS A 40 3.501 -1.864 -5.710 1.00 0.58 H new ATOM 0 HA CYS A 40 2.276 -3.179 -7.946 1.00 0.49 H new ATOM 0 HB2 CYS A 40 1.630 -3.241 -5.480 1.00 0.44 H new ATOM 0 HB3 CYS A 40 0.990 -1.622 -5.682 1.00 0.44 H new ATOM 584 N ILE A 41 2.004 0.116 -7.856 1.00 0.52 N ATOM 585 CA ILE A 41 1.745 1.291 -8.707 1.00 0.60 C ATOM 586 C ILE A 41 2.633 1.293 -9.963 1.00 0.74 C ATOM 587 O ILE A 41 2.162 1.719 -11.025 1.00 0.79 O ATOM 588 CB ILE A 41 1.832 2.588 -7.862 1.00 0.73 C ATOM 589 CG1 ILE A 41 0.490 2.917 -7.164 1.00 0.73 C ATOM 590 CG2 ILE A 41 2.201 3.836 -8.685 1.00 0.93 C ATOM 591 CD1 ILE A 41 -0.180 1.795 -6.363 1.00 0.72 C ATOM 0 H ILE A 41 2.369 0.354 -6.934 1.00 0.52 H new ATOM 0 HA ILE A 41 0.727 1.240 -9.092 1.00 0.60 H new ATOM 0 HB ILE A 41 2.619 2.373 -7.139 1.00 0.73 H new ATOM 0 HG12 ILE A 41 0.657 3.758 -6.491 1.00 0.73 H new ATOM 0 HG13 ILE A 41 -0.213 3.253 -7.926 1.00 0.73 H new ATOM 0 HG21 ILE A 41 2.244 4.705 -8.029 1.00 0.93 H new ATOM 0 HG22 ILE A 41 3.174 3.688 -9.154 1.00 0.93 H new ATOM 0 HG23 ILE A 41 1.447 4.000 -9.455 1.00 0.93 H new ATOM 0 HD11 ILE A 41 -1.110 2.163 -5.929 1.00 0.72 H new ATOM 0 HD12 ILE A 41 -0.396 0.955 -7.023 1.00 0.72 H new ATOM 0 HD13 ILE A 41 0.488 1.468 -5.566 1.00 0.72 H new ATOM 603 N ILE A 42 3.864 0.766 -9.905 1.00 0.86 N ATOM 604 CA ILE A 42 4.711 0.588 -11.108 1.00 1.04 C ATOM 605 C ILE A 42 4.278 -0.627 -11.965 1.00 1.01 C ATOM 606 O ILE A 42 4.283 -0.564 -13.199 1.00 1.17 O ATOM 607 CB ILE A 42 6.207 0.532 -10.701 1.00 1.18 C ATOM 608 CG1 ILE A 42 6.662 1.885 -10.098 1.00 1.19 C ATOM 609 CG2 ILE A 42 7.101 0.193 -11.911 1.00 1.42 C ATOM 610 CD1 ILE A 42 7.989 1.810 -9.330 1.00 1.73 C ATOM 0 H ILE A 42 4.302 0.453 -9.039 1.00 0.86 H new ATOM 0 HA ILE A 42 4.571 1.456 -11.753 1.00 1.04 H new ATOM 0 HB ILE A 42 6.311 -0.253 -9.952 1.00 1.18 H new ATOM 0 HG12 ILE A 42 6.760 2.615 -10.902 1.00 1.19 H new ATOM 0 HG13 ILE A 42 5.885 2.252 -9.427 1.00 1.19 H new ATOM 0 HG21 ILE A 42 8.144 0.161 -11.595 1.00 1.42 H new ATOM 0 HG22 ILE A 42 6.814 -0.778 -12.315 1.00 1.42 H new ATOM 0 HG23 ILE A 42 6.978 0.956 -12.679 1.00 1.42 H new ATOM 0 HD11 ILE A 42 8.239 2.796 -8.939 1.00 1.73 H new ATOM 0 HD12 ILE A 42 7.892 1.106 -8.504 1.00 1.73 H new ATOM 0 HD13 ILE A 42 8.780 1.475 -10.001 1.00 1.73 H new ATOM 622 N GLU A 43 3.878 -1.742 -11.351 1.00 0.89 N ATOM 623 CA GLU A 43 3.587 -3.017 -12.035 1.00 0.95 C ATOM 624 C GLU A 43 2.156 -3.134 -12.585 1.00 0.98 C ATOM 625 O GLU A 43 1.956 -3.781 -13.617 1.00 1.31 O ATOM 626 CB GLU A 43 3.833 -4.183 -11.066 1.00 1.01 C ATOM 627 CG GLU A 43 5.315 -4.398 -10.729 1.00 1.44 C ATOM 628 CD GLU A 43 6.093 -5.069 -11.867 1.00 2.44 C ATOM 629 OE1 GLU A 43 5.678 -6.138 -12.374 1.00 3.02 O ATOM 630 OE2 GLU A 43 7.173 -4.567 -12.261 1.00 3.71 O ATOM 0 H GLU A 43 3.742 -1.792 -10.341 1.00 0.89 H new ATOM 0 HA GLU A 43 4.256 -3.050 -12.895 1.00 0.95 H new ATOM 0 HB2 GLU A 43 3.282 -4.001 -10.144 1.00 1.01 H new ATOM 0 HB3 GLU A 43 3.431 -5.098 -11.502 1.00 1.01 H new ATOM 0 HG2 GLU A 43 5.774 -3.436 -10.499 1.00 1.44 H new ATOM 0 HG3 GLU A 43 5.393 -5.011 -9.831 1.00 1.44 H new ATOM 637 N LYS A 44 1.171 -2.537 -11.907 1.00 0.76 N ATOM 638 CA LYS A 44 -0.274 -2.665 -12.187 1.00 0.85 C ATOM 639 C LYS A 44 -0.982 -1.305 -12.271 1.00 0.83 C ATOM 640 O LYS A 44 -1.871 -1.121 -13.102 1.00 1.03 O ATOM 641 CB LYS A 44 -0.946 -3.533 -11.100 1.00 0.90 C ATOM 642 CG LYS A 44 -0.209 -4.843 -10.763 1.00 1.17 C ATOM 643 CD LYS A 44 -1.030 -5.754 -9.836 1.00 1.30 C ATOM 644 CE LYS A 44 -0.215 -7.015 -9.522 1.00 1.83 C ATOM 645 NZ LYS A 44 -0.905 -7.911 -8.566 1.00 2.46 N ATOM 0 H LYS A 44 1.360 -1.924 -11.114 1.00 0.76 H new ATOM 0 HA LYS A 44 -0.369 -3.142 -13.162 1.00 0.85 H new ATOM 0 HB2 LYS A 44 -1.038 -2.941 -10.189 1.00 0.90 H new ATOM 0 HB3 LYS A 44 -1.958 -3.776 -11.425 1.00 0.90 H new ATOM 0 HG2 LYS A 44 0.018 -5.377 -11.686 1.00 1.17 H new ATOM 0 HG3 LYS A 44 0.744 -4.609 -10.288 1.00 1.17 H new ATOM 0 HD2 LYS A 44 -1.278 -5.227 -8.914 1.00 1.30 H new ATOM 0 HD3 LYS A 44 -1.972 -6.024 -10.312 1.00 1.30 H new ATOM 0 HE2 LYS A 44 -0.019 -7.557 -10.447 1.00 1.83 H new ATOM 0 HE3 LYS A 44 0.752 -6.726 -9.111 1.00 1.83 H new ATOM 0 HZ1 LYS A 44 -0.314 -8.748 -8.386 1.00 2.46 H new ATOM 0 HZ2 LYS A 44 -1.069 -7.405 -7.672 1.00 2.46 H new ATOM 0 HZ3 LYS A 44 -1.817 -8.210 -8.967 1.00 2.46 H new ATOM 659 N GLY A 45 -0.565 -0.345 -11.445 1.00 0.75 N ATOM 660 CA GLY A 45 -1.196 0.974 -11.327 1.00 0.83 C ATOM 661 C GLY A 45 -2.271 1.039 -10.238 1.00 0.84 C ATOM 662 O GLY A 45 -2.817 0.018 -9.823 1.00 0.93 O ATOM 0 H GLY A 45 0.237 -0.463 -10.826 1.00 0.75 H new ATOM 0 HA2 GLY A 45 -0.428 1.718 -11.114 1.00 0.83 H new ATOM 0 HA3 GLY A 45 -1.643 1.242 -12.285 1.00 0.83 H new ATOM 666 N GLU A 46 -2.565 2.257 -9.771 1.00 0.91 N ATOM 667 CA GLU A 46 -3.424 2.537 -8.604 1.00 1.01 C ATOM 668 C GLU A 46 -4.749 1.754 -8.618 1.00 1.01 C ATOM 669 O GLU A 46 -5.144 1.189 -7.598 1.00 1.25 O ATOM 670 CB GLU A 46 -3.761 4.041 -8.572 1.00 1.26 C ATOM 671 CG GLU A 46 -2.562 4.989 -8.398 1.00 1.50 C ATOM 672 CD GLU A 46 -2.035 5.138 -6.960 1.00 2.39 C ATOM 673 OE1 GLU A 46 -2.520 4.459 -6.023 1.00 3.56 O ATOM 674 OE2 GLU A 46 -1.119 5.977 -6.758 1.00 3.29 O ATOM 0 H GLU A 46 -2.202 3.106 -10.205 1.00 0.91 H new ATOM 0 HA GLU A 46 -2.862 2.224 -7.724 1.00 1.01 H new ATOM 0 HB2 GLU A 46 -4.274 4.300 -9.498 1.00 1.26 H new ATOM 0 HB3 GLU A 46 -4.464 4.220 -7.758 1.00 1.26 H new ATOM 0 HG2 GLU A 46 -1.747 4.635 -9.030 1.00 1.50 H new ATOM 0 HG3 GLU A 46 -2.845 5.975 -8.766 1.00 1.50 H new ATOM 681 N GLU A 47 -5.408 1.672 -9.779 1.00 0.87 N ATOM 682 CA GLU A 47 -6.746 1.088 -9.951 1.00 0.94 C ATOM 683 C GLU A 47 -6.810 -0.430 -9.688 1.00 0.98 C ATOM 684 O GLU A 47 -7.901 -0.976 -9.509 1.00 1.64 O ATOM 685 CB GLU A 47 -7.267 1.389 -11.370 1.00 1.13 C ATOM 686 CG GLU A 47 -7.273 2.883 -11.745 1.00 2.21 C ATOM 687 CD GLU A 47 -7.824 3.139 -13.157 1.00 2.72 C ATOM 688 OE1 GLU A 47 -8.665 2.347 -13.656 1.00 3.37 O ATOM 689 OE2 GLU A 47 -7.426 4.149 -13.791 1.00 3.45 O ATOM 0 H GLU A 47 -5.014 2.021 -10.653 1.00 0.87 H new ATOM 0 HA GLU A 47 -7.379 1.555 -9.196 1.00 0.94 H new ATOM 0 HB2 GLU A 47 -6.653 0.849 -12.091 1.00 1.13 H new ATOM 0 HB3 GLU A 47 -8.281 1.001 -11.461 1.00 1.13 H new ATOM 0 HG2 GLU A 47 -7.873 3.433 -11.020 1.00 2.21 H new ATOM 0 HG3 GLU A 47 -6.258 3.274 -11.680 1.00 2.21 H new ATOM 696 N HIS A 48 -5.666 -1.119 -9.629 1.00 0.76 N ATOM 697 CA HIS A 48 -5.558 -2.557 -9.330 1.00 0.78 C ATOM 698 C HIS A 48 -4.887 -2.851 -7.971 1.00 0.64 C ATOM 699 O HIS A 48 -4.699 -4.018 -7.614 1.00 0.81 O ATOM 700 CB HIS A 48 -4.851 -3.248 -10.507 1.00 0.96 C ATOM 701 CG HIS A 48 -5.714 -3.305 -11.744 1.00 1.36 C ATOM 702 ND1 HIS A 48 -5.833 -2.331 -12.708 1.00 1.55 N ATOM 703 CD2 HIS A 48 -6.565 -4.316 -12.091 1.00 2.22 C ATOM 704 CE1 HIS A 48 -6.732 -2.744 -13.614 1.00 1.88 C ATOM 705 NE2 HIS A 48 -7.229 -3.947 -13.271 1.00 2.34 N ATOM 0 H HIS A 48 -4.759 -0.681 -9.793 1.00 0.76 H new ATOM 0 HA HIS A 48 -6.562 -2.968 -9.222 1.00 0.78 H new ATOM 0 HB2 HIS A 48 -3.928 -2.716 -10.736 1.00 0.96 H new ATOM 0 HB3 HIS A 48 -4.571 -4.260 -10.216 1.00 0.96 H new ATOM 0 HD2 HIS A 48 -6.703 -5.240 -11.550 1.00 2.22 H new ATOM 0 HE1 HIS A 48 -7.017 -2.189 -14.495 1.00 1.88 H new ATOM 0 HE2 HIS A 48 -7.942 -4.481 -13.767 1.00 2.34 H new ATOM 713 N CYS A 49 -4.540 -1.813 -7.201 1.00 0.51 N ATOM 714 CA CYS A 49 -3.721 -1.897 -5.987 1.00 0.49 C ATOM 715 C CYS A 49 -4.460 -1.517 -4.688 1.00 0.59 C ATOM 716 O CYS A 49 -3.810 -1.316 -3.664 1.00 0.59 O ATOM 717 CB CYS A 49 -2.452 -1.063 -6.205 1.00 0.46 C ATOM 718 SG CYS A 49 -1.405 -1.674 -7.551 1.00 0.40 S ATOM 0 H CYS A 49 -4.832 -0.859 -7.414 1.00 0.51 H new ATOM 0 HA CYS A 49 -3.461 -2.944 -5.830 1.00 0.49 H new ATOM 0 HB2 CYS A 49 -2.737 -0.032 -6.417 1.00 0.46 H new ATOM 0 HB3 CYS A 49 -1.872 -1.051 -5.282 1.00 0.46 H new ATOM 723 N GLY A 50 -5.796 -1.425 -4.677 1.00 0.75 N ATOM 724 CA GLY A 50 -6.568 -0.982 -3.507 1.00 0.90 C ATOM 725 C GLY A 50 -6.377 -1.808 -2.225 1.00 0.78 C ATOM 726 O GLY A 50 -6.600 -1.261 -1.145 1.00 0.70 O ATOM 0 H GLY A 50 -6.376 -1.657 -5.484 1.00 0.75 H new ATOM 0 HA2 GLY A 50 -6.303 0.053 -3.292 1.00 0.90 H new ATOM 0 HA3 GLY A 50 -7.626 -0.993 -3.769 1.00 0.90 H new ATOM 730 N HIS A 51 -5.897 -3.059 -2.293 1.00 0.83 N ATOM 731 CA HIS A 51 -5.516 -3.844 -1.104 1.00 0.87 C ATOM 732 C HIS A 51 -4.258 -3.296 -0.395 1.00 0.89 C ATOM 733 O HIS A 51 -4.151 -3.395 0.831 1.00 0.86 O ATOM 734 CB HIS A 51 -5.309 -5.322 -1.477 1.00 1.11 C ATOM 735 CG HIS A 51 -6.561 -6.039 -1.921 1.00 1.44 C ATOM 736 ND1 HIS A 51 -7.074 -6.053 -3.197 1.00 2.89 N ATOM 737 CD2 HIS A 51 -7.373 -6.833 -1.156 1.00 2.30 C ATOM 738 CE1 HIS A 51 -8.168 -6.829 -3.206 1.00 3.30 C ATOM 739 NE2 HIS A 51 -8.411 -7.311 -1.972 1.00 2.90 N ATOM 0 H HIS A 51 -5.761 -3.557 -3.173 1.00 0.83 H new ATOM 0 HA HIS A 51 -6.342 -3.756 -0.399 1.00 0.87 H new ATOM 0 HB2 HIS A 51 -4.569 -5.382 -2.275 1.00 1.11 H new ATOM 0 HB3 HIS A 51 -4.892 -5.845 -0.617 1.00 1.11 H new ATOM 0 HD2 HIS A 51 -7.238 -7.053 -0.107 1.00 2.30 H new ATOM 0 HE1 HIS A 51 -8.769 -7.038 -4.079 1.00 3.30 H new ATOM 0 HE2 HIS A 51 -9.191 -7.903 -1.688 1.00 2.90 H new ATOM 747 N LEU A 52 -3.327 -2.673 -1.135 1.00 1.01 N ATOM 748 CA LEU A 52 -2.182 -1.954 -0.558 1.00 1.11 C ATOM 749 C LEU A 52 -2.724 -0.792 0.280 1.00 0.97 C ATOM 750 O LEU A 52 -2.528 -0.739 1.490 1.00 0.95 O ATOM 751 CB LEU A 52 -1.210 -1.443 -1.659 1.00 1.52 C ATOM 752 CG LEU A 52 -0.288 -2.459 -2.358 1.00 1.08 C ATOM 753 CD1 LEU A 52 0.750 -3.012 -1.391 1.00 1.15 C ATOM 754 CD2 LEU A 52 -1.021 -3.619 -3.026 1.00 2.10 C ATOM 0 H LEU A 52 -3.348 -2.654 -2.155 1.00 1.01 H new ATOM 0 HA LEU A 52 -1.606 -2.633 0.070 1.00 1.11 H new ATOM 0 HB2 LEU A 52 -1.809 -0.955 -2.428 1.00 1.52 H new ATOM 0 HB3 LEU A 52 -0.578 -0.675 -1.212 1.00 1.52 H new ATOM 0 HG LEU A 52 0.197 -1.893 -3.153 1.00 1.08 H new ATOM 0 HD11 LEU A 52 1.387 -3.727 -1.911 1.00 1.15 H new ATOM 0 HD12 LEU A 52 1.360 -2.195 -1.006 1.00 1.15 H new ATOM 0 HD13 LEU A 52 0.246 -3.511 -0.563 1.00 1.15 H new ATOM 0 HD21 LEU A 52 -0.297 -4.286 -3.494 1.00 2.10 H new ATOM 0 HD22 LEU A 52 -1.590 -4.169 -2.277 1.00 2.10 H new ATOM 0 HD23 LEU A 52 -1.700 -3.231 -3.785 1.00 2.10 H new ATOM 766 N ILE A 53 -3.504 0.092 -0.352 1.00 1.02 N ATOM 767 CA ILE A 53 -4.074 1.265 0.315 1.00 1.05 C ATOM 768 C ILE A 53 -4.966 0.848 1.503 1.00 0.83 C ATOM 769 O ILE A 53 -4.883 1.471 2.559 1.00 0.93 O ATOM 770 CB ILE A 53 -4.807 2.183 -0.695 1.00 1.24 C ATOM 771 CG1 ILE A 53 -3.905 2.769 -1.814 1.00 1.42 C ATOM 772 CG2 ILE A 53 -5.368 3.392 0.066 1.00 1.43 C ATOM 773 CD1 ILE A 53 -3.566 1.821 -2.968 1.00 1.65 C ATOM 0 H ILE A 53 -3.757 0.014 -1.337 1.00 1.02 H new ATOM 0 HA ILE A 53 -3.257 1.855 0.731 1.00 1.05 H new ATOM 0 HB ILE A 53 -5.564 1.554 -1.164 1.00 1.24 H new ATOM 0 HG12 ILE A 53 -4.397 3.650 -2.226 1.00 1.42 H new ATOM 0 HG13 ILE A 53 -2.973 3.107 -1.362 1.00 1.42 H new ATOM 0 HG21 ILE A 53 -5.888 4.050 -0.630 1.00 1.43 H new ATOM 0 HG22 ILE A 53 -6.065 3.049 0.831 1.00 1.43 H new ATOM 0 HG23 ILE A 53 -4.550 3.936 0.538 1.00 1.43 H new ATOM 0 HD11 ILE A 53 -2.932 2.337 -3.689 1.00 1.65 H new ATOM 0 HD12 ILE A 53 -3.039 0.949 -2.580 1.00 1.65 H new ATOM 0 HD13 ILE A 53 -4.486 1.500 -3.458 1.00 1.65 H new ATOM 785 N GLU A 54 -5.740 -0.239 1.384 1.00 0.63 N ATOM 786 CA GLU A 54 -6.562 -0.792 2.472 1.00 0.54 C ATOM 787 C GLU A 54 -5.710 -1.204 3.684 1.00 0.61 C ATOM 788 O GLU A 54 -5.992 -0.793 4.812 1.00 0.71 O ATOM 789 CB GLU A 54 -7.406 -1.973 1.953 1.00 0.51 C ATOM 790 CG GLU A 54 -8.251 -2.596 3.071 1.00 0.71 C ATOM 791 CD GLU A 54 -9.283 -3.619 2.583 1.00 0.96 C ATOM 792 OE1 GLU A 54 -9.007 -4.454 1.684 1.00 1.87 O ATOM 793 OE2 GLU A 54 -10.381 -3.662 3.188 1.00 1.79 O ATOM 0 H GLU A 54 -5.815 -0.768 0.515 1.00 0.63 H new ATOM 0 HA GLU A 54 -7.236 -0.007 2.815 1.00 0.54 H new ATOM 0 HB2 GLU A 54 -8.059 -1.630 1.151 1.00 0.51 H new ATOM 0 HB3 GLU A 54 -6.749 -2.731 1.527 1.00 0.51 H new ATOM 0 HG2 GLU A 54 -7.586 -3.080 3.787 1.00 0.71 H new ATOM 0 HG3 GLU A 54 -8.770 -1.800 3.606 1.00 0.71 H new ATOM 800 N ALA A 55 -4.635 -1.962 3.466 1.00 0.65 N ATOM 801 CA ALA A 55 -3.719 -2.342 4.545 1.00 0.81 C ATOM 802 C ALA A 55 -3.068 -1.115 5.205 1.00 1.01 C ATOM 803 O ALA A 55 -2.898 -1.077 6.423 1.00 1.08 O ATOM 804 CB ALA A 55 -2.654 -3.277 3.970 1.00 0.95 C ATOM 0 H ALA A 55 -4.376 -2.327 2.549 1.00 0.65 H new ATOM 0 HA ALA A 55 -4.284 -2.851 5.325 1.00 0.81 H new ATOM 0 HB1 ALA A 55 -1.963 -3.570 4.760 1.00 0.95 H new ATOM 0 HB2 ALA A 55 -3.133 -4.165 3.559 1.00 0.95 H new ATOM 0 HB3 ALA A 55 -2.106 -2.762 3.181 1.00 0.95 H new ATOM 810 N HIS A 56 -2.715 -0.092 4.425 1.00 1.14 N ATOM 811 CA HIS A 56 -1.959 1.053 4.944 1.00 1.25 C ATOM 812 C HIS A 56 -2.867 2.039 5.705 1.00 1.22 C ATOM 813 O HIS A 56 -2.465 2.564 6.756 1.00 1.33 O ATOM 814 CB HIS A 56 -1.164 1.702 3.800 1.00 1.29 C ATOM 815 CG HIS A 56 -0.352 0.744 2.950 1.00 1.86 C ATOM 816 ND1 HIS A 56 0.132 1.023 1.693 1.00 2.99 N ATOM 817 CD2 HIS A 56 -0.036 -0.568 3.212 1.00 3.52 C ATOM 818 CE1 HIS A 56 0.729 -0.088 1.222 1.00 4.97 C ATOM 819 NE2 HIS A 56 0.632 -1.099 2.102 1.00 5.33 N ATOM 0 H HIS A 56 -2.940 -0.031 3.432 1.00 1.14 H new ATOM 0 HA HIS A 56 -1.239 0.708 5.686 1.00 1.25 H new ATOM 0 HB2 HIS A 56 -1.860 2.235 3.153 1.00 1.29 H new ATOM 0 HB3 HIS A 56 -0.490 2.446 4.224 1.00 1.29 H new ATOM 0 HD2 HIS A 56 -0.265 -1.101 4.123 1.00 3.52 H new ATOM 0 HE1 HIS A 56 1.221 -0.158 0.263 1.00 4.97 H new ATOM 0 HE2 HIS A 56 0.973 -2.053 1.986 1.00 5.33 H new ATOM 827 N LYS A 57 -4.116 2.240 5.247 1.00 1.10 N ATOM 828 CA LYS A 57 -5.131 2.999 6.000 1.00 1.17 C ATOM 829 C LYS A 57 -5.532 2.273 7.280 1.00 1.13 C ATOM 830 O LYS A 57 -5.627 2.902 8.329 1.00 1.26 O ATOM 831 CB LYS A 57 -6.345 3.382 5.123 1.00 1.16 C ATOM 832 CG LYS A 57 -7.303 2.235 4.757 1.00 0.98 C ATOM 833 CD LYS A 57 -8.496 2.649 3.878 1.00 1.21 C ATOM 834 CE LYS A 57 -9.509 3.503 4.655 1.00 2.72 C ATOM 835 NZ LYS A 57 -10.855 3.482 4.030 1.00 2.84 N ATOM 0 H LYS A 57 -4.448 1.884 4.351 1.00 1.10 H new ATOM 0 HA LYS A 57 -4.675 3.941 6.303 1.00 1.17 H new ATOM 0 HB2 LYS A 57 -6.915 4.152 5.643 1.00 1.16 H new ATOM 0 HB3 LYS A 57 -5.975 3.828 4.200 1.00 1.16 H new ATOM 0 HG2 LYS A 57 -6.739 1.460 4.238 1.00 0.98 H new ATOM 0 HG3 LYS A 57 -7.684 1.790 5.677 1.00 0.98 H new ATOM 0 HD2 LYS A 57 -8.135 3.209 3.015 1.00 1.21 H new ATOM 0 HD3 LYS A 57 -8.991 1.757 3.494 1.00 1.21 H new ATOM 0 HE2 LYS A 57 -9.580 3.137 5.679 1.00 2.72 H new ATOM 0 HE3 LYS A 57 -9.151 4.531 4.708 1.00 2.72 H new ATOM 0 HZ1 LYS A 57 -11.506 4.071 4.587 1.00 2.84 H new ATOM 0 HZ2 LYS A 57 -10.794 3.855 3.061 1.00 2.84 H new ATOM 0 HZ3 LYS A 57 -11.210 2.505 4.003 1.00 2.84 H new ATOM 849 N GLU A 58 -5.700 0.951 7.241 1.00 1.00 N ATOM 850 CA GLU A 58 -6.093 0.183 8.432 1.00 1.15 C ATOM 851 C GLU A 58 -4.951 -0.046 9.426 1.00 1.30 C ATOM 852 O GLU A 58 -5.204 -0.118 10.632 1.00 1.53 O ATOM 853 CB GLU A 58 -6.796 -1.118 8.042 1.00 1.30 C ATOM 854 CG GLU A 58 -8.135 -0.780 7.376 1.00 1.35 C ATOM 855 CD GLU A 58 -9.128 -1.930 7.496 1.00 1.83 C ATOM 856 OE1 GLU A 58 -9.114 -2.879 6.674 1.00 1.87 O ATOM 857 OE2 GLU A 58 -9.963 -1.856 8.427 1.00 3.16 O ATOM 0 H GLU A 58 -5.571 0.387 6.401 1.00 1.00 H new ATOM 0 HA GLU A 58 -6.810 0.802 8.971 1.00 1.15 H new ATOM 0 HB2 GLU A 58 -6.171 -1.694 7.360 1.00 1.30 H new ATOM 0 HB3 GLU A 58 -6.960 -1.737 8.924 1.00 1.30 H new ATOM 0 HG2 GLU A 58 -8.556 0.114 7.836 1.00 1.35 H new ATOM 0 HG3 GLU A 58 -7.970 -0.549 6.324 1.00 1.35 H new ATOM 864 N SER A 59 -3.699 -0.059 8.962 1.00 1.29 N ATOM 865 CA SER A 59 -2.532 0.029 9.840 1.00 1.54 C ATOM 866 C SER A 59 -2.484 1.386 10.543 1.00 1.76 C ATOM 867 O SER A 59 -2.476 1.418 11.773 1.00 2.16 O ATOM 868 CB SER A 59 -1.240 -0.258 9.079 1.00 1.61 C ATOM 869 OG SER A 59 -0.161 -0.314 9.994 1.00 2.41 O ATOM 0 H SER A 59 -3.467 -0.131 7.971 1.00 1.29 H new ATOM 0 HA SER A 59 -2.628 -0.739 10.607 1.00 1.54 H new ATOM 0 HB2 SER A 59 -1.324 -1.202 8.540 1.00 1.61 H new ATOM 0 HB3 SER A 59 -1.062 0.519 8.336 1.00 1.61 H new ATOM 0 HG SER A 59 0.670 -0.500 9.509 1.00 2.41 H new ATOM 875 N MET A 60 -2.577 2.522 9.831 1.00 1.59 N ATOM 876 CA MET A 60 -2.592 3.818 10.539 1.00 1.84 C ATOM 877 C MET A 60 -3.870 4.051 11.371 1.00 1.87 C ATOM 878 O MET A 60 -3.806 4.741 12.394 1.00 2.11 O ATOM 879 CB MET A 60 -2.287 4.997 9.607 1.00 1.96 C ATOM 880 CG MET A 60 -0.905 4.960 8.941 1.00 1.80 C ATOM 881 SD MET A 60 0.489 4.375 9.950 1.00 2.50 S ATOM 882 CE MET A 60 1.835 4.578 8.750 1.00 2.51 C ATOM 0 H MET A 60 -2.640 2.575 8.814 1.00 1.59 H new ATOM 0 HA MET A 60 -1.777 3.762 11.260 1.00 1.84 H new ATOM 0 HB2 MET A 60 -3.048 5.030 8.827 1.00 1.96 H new ATOM 0 HB3 MET A 60 -2.374 5.922 10.177 1.00 1.96 H new ATOM 0 HG2 MET A 60 -0.973 4.325 8.058 1.00 1.80 H new ATOM 0 HG3 MET A 60 -0.671 5.966 8.593 1.00 1.80 H new ATOM 0 HE1 MET A 60 2.776 4.264 9.202 1.00 2.51 H new ATOM 0 HE2 MET A 60 1.633 3.967 7.870 1.00 2.51 H new ATOM 0 HE3 MET A 60 1.905 5.625 8.456 1.00 2.51 H new ATOM 892 N ARG A 61 -5.006 3.417 11.031 1.00 1.70 N ATOM 893 CA ARG A 61 -6.200 3.355 11.896 1.00 1.82 C ATOM 894 C ARG A 61 -5.914 2.591 13.189 1.00 2.00 C ATOM 895 O ARG A 61 -6.318 3.045 14.258 1.00 2.19 O ATOM 896 CB ARG A 61 -7.377 2.770 11.101 1.00 1.68 C ATOM 897 CG ARG A 61 -8.730 2.775 11.835 1.00 1.92 C ATOM 898 CD ARG A 61 -8.991 1.539 12.708 1.00 2.03 C ATOM 899 NE ARG A 61 -9.015 0.302 11.908 1.00 2.23 N ATOM 900 CZ ARG A 61 -8.419 -0.863 12.222 1.00 3.38 C ATOM 901 NH1 ARG A 61 -7.736 -1.028 13.365 1.00 4.20 N ATOM 902 NH2 ARG A 61 -8.509 -1.889 11.368 1.00 4.41 N ATOM 0 H ARG A 61 -5.123 2.930 10.143 1.00 1.70 H new ATOM 0 HA ARG A 61 -6.476 4.363 12.206 1.00 1.82 H new ATOM 0 HB2 ARG A 61 -7.483 3.332 10.173 1.00 1.68 H new ATOM 0 HB3 ARG A 61 -7.135 1.743 10.826 1.00 1.68 H new ATOM 0 HG2 ARG A 61 -8.784 3.664 12.463 1.00 1.92 H new ATOM 0 HG3 ARG A 61 -9.528 2.857 11.097 1.00 1.92 H new ATOM 0 HD2 ARG A 61 -8.217 1.463 13.472 1.00 2.03 H new ATOM 0 HD3 ARG A 61 -9.942 1.655 13.228 1.00 2.03 H new ATOM 0 HE ARG A 61 -9.534 0.332 11.030 1.00 2.23 H new ATOM 0 HH11 ARG A 61 -7.656 -0.257 14.027 1.00 4.20 H new ATOM 0 HH12 ARG A 61 -7.296 -1.925 13.571 1.00 4.20 H new ATOM 0 HH21 ARG A 61 -9.024 -1.781 10.494 1.00 4.41 H new ATOM 0 HH22 ARG A 61 -8.063 -2.779 11.591 1.00 4.41 H new ATOM 916 N ALA A 62 -5.153 1.498 13.128 1.00 1.99 N ATOM 917 CA ALA A 62 -4.678 0.776 14.312 1.00 2.22 C ATOM 918 C ALA A 62 -3.659 1.570 15.169 1.00 2.37 C ATOM 919 O ALA A 62 -3.437 1.197 16.326 1.00 2.58 O ATOM 920 CB ALA A 62 -4.138 -0.594 13.882 1.00 2.22 C ATOM 0 H ALA A 62 -4.845 1.084 12.248 1.00 1.99 H new ATOM 0 HA ALA A 62 -5.530 0.637 14.977 1.00 2.22 H new ATOM 0 HB1 ALA A 62 -3.783 -1.136 14.758 1.00 2.22 H new ATOM 0 HB2 ALA A 62 -4.933 -1.163 13.400 1.00 2.22 H new ATOM 0 HB3 ALA A 62 -3.314 -0.457 13.182 1.00 2.22 H new ATOM 926 N LEU A 63 -3.095 2.683 14.668 1.00 2.35 N ATOM 927 CA LEU A 63 -2.313 3.639 15.477 1.00 2.58 C ATOM 928 C LEU A 63 -3.138 4.848 15.961 1.00 2.66 C ATOM 929 O LEU A 63 -2.620 5.683 16.707 1.00 2.77 O ATOM 930 CB LEU A 63 -1.038 4.095 14.733 1.00 2.57 C ATOM 931 CG LEU A 63 0.145 3.109 14.664 1.00 2.71 C ATOM 932 CD1 LEU A 63 0.501 2.484 16.013 1.00 3.25 C ATOM 933 CD2 LEU A 63 -0.083 1.999 13.646 1.00 2.39 C ATOM 0 H LEU A 63 -3.168 2.947 13.686 1.00 2.35 H new ATOM 0 HA LEU A 63 -2.013 3.098 16.374 1.00 2.58 H new ATOM 0 HB2 LEU A 63 -1.320 4.352 13.712 1.00 2.57 H new ATOM 0 HB3 LEU A 63 -0.684 5.011 15.206 1.00 2.57 H new ATOM 0 HG LEU A 63 0.988 3.722 14.345 1.00 2.71 H new ATOM 0 HD11 LEU A 63 1.342 1.802 15.887 1.00 3.25 H new ATOM 0 HD12 LEU A 63 0.774 3.270 16.717 1.00 3.25 H new ATOM 0 HD13 LEU A 63 -0.358 1.934 16.397 1.00 3.25 H new ATOM 0 HD21 LEU A 63 0.779 1.332 13.636 1.00 2.39 H new ATOM 0 HD22 LEU A 63 -0.976 1.435 13.917 1.00 2.39 H new ATOM 0 HD23 LEU A 63 -0.216 2.435 12.656 1.00 2.39 H new ATOM 945 N GLY A 64 -4.409 4.954 15.567 1.00 2.64 N ATOM 946 CA GLY A 64 -5.317 6.011 16.015 1.00 2.72 C ATOM 947 C GLY A 64 -5.051 7.393 15.404 1.00 2.72 C ATOM 948 O GLY A 64 -5.548 8.389 15.934 1.00 2.83 O ATOM 0 H GLY A 64 -4.842 4.298 14.918 1.00 2.64 H new ATOM 0 HA2 GLY A 64 -6.339 5.716 15.779 1.00 2.72 H new ATOM 0 HA3 GLY A 64 -5.251 6.091 17.100 1.00 2.72 H new ATOM 952 N PHE A 65 -4.270 7.492 14.321 1.00 2.67 N ATOM 953 CA PHE A 65 -3.953 8.768 13.654 1.00 2.71 C ATOM 954 C PHE A 65 -4.308 8.793 12.162 1.00 2.55 C ATOM 955 O PHE A 65 -3.518 9.241 11.324 1.00 2.56 O ATOM 956 CB PHE A 65 -2.533 9.243 14.011 1.00 2.89 C ATOM 957 CG PHE A 65 -1.347 8.289 13.880 1.00 2.92 C ATOM 958 CD1 PHE A 65 -0.950 7.741 12.639 1.00 2.94 C ATOM 959 CD2 PHE A 65 -0.539 8.063 15.015 1.00 4.18 C ATOM 960 CE1 PHE A 65 0.250 7.014 12.540 1.00 2.92 C ATOM 961 CE2 PHE A 65 0.655 7.329 14.913 1.00 4.34 C ATOM 962 CZ PHE A 65 1.055 6.809 13.673 1.00 3.13 C ATOM 0 H PHE A 65 -3.835 6.684 13.877 1.00 2.67 H new ATOM 0 HA PHE A 65 -4.622 9.527 14.059 1.00 2.71 H new ATOM 0 HB2 PHE A 65 -2.318 10.113 13.390 1.00 2.89 H new ATOM 0 HB3 PHE A 65 -2.558 9.587 15.045 1.00 2.89 H new ATOM 0 HD1 PHE A 65 -1.569 7.881 11.765 1.00 2.94 H new ATOM 0 HD2 PHE A 65 -0.842 8.459 15.973 1.00 4.18 H new ATOM 0 HE1 PHE A 65 0.555 6.610 11.586 1.00 2.92 H new ATOM 0 HE2 PHE A 65 1.265 7.165 15.789 1.00 4.34 H new ATOM 0 HZ PHE A 65 1.978 6.254 13.590 1.00 3.13 H new ATOM 972 N LYS A 66 -5.511 8.302 11.823 1.00 2.53 N ATOM 973 CA LYS A 66 -5.961 8.179 10.427 1.00 2.39 C ATOM 974 C LYS A 66 -7.453 8.456 10.178 1.00 2.42 C ATOM 975 O LYS A 66 -7.755 9.126 9.191 1.00 2.46 O ATOM 976 CB LYS A 66 -5.525 6.784 9.938 1.00 2.33 C ATOM 977 CG LYS A 66 -5.652 6.527 8.426 1.00 2.07 C ATOM 978 CD LYS A 66 -4.664 7.332 7.559 1.00 2.09 C ATOM 979 CE LYS A 66 -5.278 8.620 7.002 1.00 2.36 C ATOM 980 NZ LYS A 66 -4.307 9.364 6.168 1.00 2.57 N ATOM 0 H LYS A 66 -6.197 7.980 12.506 1.00 2.53 H new ATOM 0 HA LYS A 66 -5.489 8.972 9.847 1.00 2.39 H new ATOM 0 HB2 LYS A 66 -4.485 6.629 10.226 1.00 2.33 H new ATOM 0 HB3 LYS A 66 -6.117 6.035 10.464 1.00 2.33 H new ATOM 0 HG2 LYS A 66 -5.501 5.464 8.236 1.00 2.07 H new ATOM 0 HG3 LYS A 66 -6.669 6.765 8.113 1.00 2.07 H new ATOM 0 HD2 LYS A 66 -3.785 7.581 8.154 1.00 2.09 H new ATOM 0 HD3 LYS A 66 -4.323 6.710 6.732 1.00 2.09 H new ATOM 0 HE2 LYS A 66 -6.159 8.378 6.408 1.00 2.36 H new ATOM 0 HE3 LYS A 66 -5.612 9.251 7.825 1.00 2.36 H new ATOM 0 HZ1 LYS A 66 -4.753 10.231 5.806 1.00 2.57 H new ATOM 0 HZ2 LYS A 66 -3.477 9.616 6.742 1.00 2.57 H new ATOM 0 HZ3 LYS A 66 -4.008 8.769 5.369 1.00 2.57 H new ATOM 994 N ILE A 67 -8.375 7.957 11.017 1.00 2.66 N ATOM 995 CA ILE A 67 -9.832 7.902 10.721 1.00 2.70 C ATOM 996 C ILE A 67 -10.696 8.386 11.890 1.00 3.01 C ATOM 997 O ILE A 67 -10.927 7.616 12.850 1.00 3.33 O ATOM 998 CB ILE A 67 -10.251 6.499 10.198 1.00 2.74 C ATOM 999 CG1 ILE A 67 -9.230 5.904 9.193 1.00 2.20 C ATOM 1000 CG2 ILE A 67 -11.646 6.621 9.564 1.00 4.04 C ATOM 1001 CD1 ILE A 67 -9.683 4.656 8.422 1.00 2.13 C ATOM 1002 OXT ILE A 67 -11.177 9.541 11.835 1.00 3.77 O ATOM 0 H ILE A 67 -8.136 7.574 11.932 1.00 2.66 H new ATOM 0 HA ILE A 67 -10.020 8.611 9.914 1.00 2.70 H new ATOM 0 HB ILE A 67 -10.274 5.805 11.038 1.00 2.74 H new ATOM 0 HG12 ILE A 67 -8.971 6.678 8.470 1.00 2.20 H new ATOM 0 HG13 ILE A 67 -8.318 5.658 9.737 1.00 2.20 H new ATOM 0 HG21 ILE A 67 -11.962 5.647 9.189 1.00 4.04 H new ATOM 0 HG22 ILE A 67 -12.357 6.969 10.313 1.00 4.04 H new ATOM 0 HG23 ILE A 67 -11.610 7.333 8.739 1.00 4.04 H new ATOM 0 HD11 ILE A 67 -8.886 4.333 7.752 1.00 2.13 H new ATOM 0 HD12 ILE A 67 -9.911 3.856 9.126 1.00 2.13 H new ATOM 0 HD13 ILE A 67 -10.574 4.891 7.840 1.00 2.13 H new TER 1014 ILE A 67