USER MOD reduce.3.24.130724 H: found=0, std=0, add=510, rem=0, adj=14 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 145:sc= 0.321 USER MOD Set 1.2: A 33 THR OG1 : rot -142:sc= 0.143 USER MOD Set 1.3: A 56 HIS : no HD1:sc=-0.00611 X(o=0.59,f=0.49) USER MOD Set 1.4: A 59 SER OG : rot 110:sc= 0.137 USER MOD Set 1.5: A 60 MET CE :methyl 171:sc= 0 (180deg=-0.0811) USER MOD Single : A 1 GLY N :NH3+ -134:sc= 0.0601 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0486 USER MOD Single : A 5 MET CE :methyl -175:sc= 0 (180deg=-0.0357) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.079) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0.541 K(o=0.54,f=-0.46) 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 180:sc= -0.306 USER MOD Single : A 28 CYS SG : rot 180:sc= 0.00826 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ -174:sc=-0.000893 (180deg=-0.0206) 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 HE2:sc= 0.29 K(o=0.29,f=-3.6!) 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 -21.539 13.638 -31.651 1.00 66.23 N ATOM 2 CA GLY A 1 -20.848 12.871 -30.603 1.00 65.07 C ATOM 3 C GLY A 1 -21.807 12.457 -29.498 1.00 64.63 C ATOM 4 O GLY A 1 -23.025 12.449 -29.690 1.00 65.30 O ATOM 0 H1 GLY A 1 -21.256 13.281 -32.586 1.00 66.23 H new ATOM 0 H2 GLY A 1 -22.567 13.533 -31.537 1.00 66.23 H new ATOM 0 H3 GLY A 1 -21.282 14.643 -31.572 1.00 66.23 H new ATOM 0 HA2 GLY A 1 -20.390 11.984 -31.041 1.00 65.07 H new ATOM 0 HA3 GLY A 1 -20.042 13.471 -30.182 1.00 65.07 H new ATOM 10 N SER A 2 -21.271 12.127 -28.322 1.00 63.58 N ATOM 11 CA SER A 2 -22.054 11.775 -27.129 1.00 63.14 C ATOM 12 C SER A 2 -22.840 12.960 -26.552 1.00 63.19 C ATOM 13 O SER A 2 -22.509 14.125 -26.799 1.00 63.35 O ATOM 14 CB SER A 2 -21.136 11.194 -26.043 1.00 62.07 C ATOM 15 OG SER A 2 -20.192 12.160 -25.612 1.00 61.66 O ATOM 0 H SER A 2 -20.264 12.095 -28.166 1.00 63.58 H new ATOM 0 HA SER A 2 -22.782 11.029 -27.448 1.00 63.14 H new ATOM 0 HB2 SER A 2 -21.734 10.860 -25.195 1.00 62.07 H new ATOM 0 HB3 SER A 2 -20.616 10.318 -26.431 1.00 62.07 H new ATOM 0 HG SER A 2 -19.618 11.771 -24.919 1.00 61.66 H new ATOM 21 N PHE A 3 -23.844 12.652 -25.726 1.00 63.10 N ATOM 22 CA PHE A 3 -24.485 13.603 -24.809 1.00 63.04 C ATOM 23 C PHE A 3 -23.970 13.400 -23.375 1.00 61.59 C ATOM 24 O PHE A 3 -23.700 12.264 -22.965 1.00 60.88 O ATOM 25 CB PHE A 3 -26.014 13.476 -24.893 1.00 64.05 C ATOM 26 CG PHE A 3 -26.576 12.114 -24.522 1.00 64.21 C ATOM 27 CD1 PHE A 3 -26.809 11.784 -23.171 1.00 64.03 C ATOM 28 CD2 PHE A 3 -26.881 11.177 -25.529 1.00 64.64 C ATOM 29 CE1 PHE A 3 -27.315 10.516 -22.831 1.00 64.27 C ATOM 30 CE2 PHE A 3 -27.393 9.912 -25.189 1.00 64.87 C ATOM 31 CZ PHE A 3 -27.601 9.579 -23.838 1.00 64.68 C ATOM 0 H PHE A 3 -24.243 11.715 -25.674 1.00 63.10 H new ATOM 0 HA PHE A 3 -24.222 14.618 -25.108 1.00 63.04 H new ATOM 0 HB2 PHE A 3 -26.460 14.225 -24.239 1.00 64.05 H new ATOM 0 HB3 PHE A 3 -26.326 13.714 -25.910 1.00 64.05 H new ATOM 0 HD1 PHE A 3 -26.599 12.506 -22.396 1.00 64.03 H new ATOM 0 HD2 PHE A 3 -26.721 11.431 -26.566 1.00 64.64 H new ATOM 0 HE1 PHE A 3 -27.484 10.263 -21.795 1.00 64.27 H new ATOM 0 HE2 PHE A 3 -27.626 9.197 -25.964 1.00 64.87 H new ATOM 0 HZ PHE A 3 -27.981 8.603 -23.575 1.00 64.68 H new ATOM 41 N THR A 4 -23.865 14.483 -22.599 1.00 61.23 N ATOM 42 CA THR A 4 -23.469 14.427 -21.179 1.00 59.94 C ATOM 43 C THR A 4 -24.675 14.424 -20.223 1.00 60.24 C ATOM 44 O THR A 4 -25.832 14.570 -20.630 1.00 61.30 O ATOM 45 CB THR A 4 -22.379 15.464 -20.848 1.00 59.23 C ATOM 46 OG1 THR A 4 -21.693 15.033 -19.697 1.00 58.33 O ATOM 47 CG2 THR A 4 -22.883 16.878 -20.591 1.00 59.77 C ATOM 0 H THR A 4 -24.052 15.428 -22.934 1.00 61.23 H new ATOM 0 HA THR A 4 -22.999 13.459 -21.006 1.00 59.94 H new ATOM 0 HB THR A 4 -21.746 15.522 -21.734 1.00 59.23 H new ATOM 0 HG1 THR A 4 -20.993 15.681 -19.472 1.00 58.33 H new ATOM 0 HG21 THR A 4 -22.039 17.530 -20.367 1.00 59.77 H new ATOM 0 HG22 THR A 4 -23.401 17.246 -21.476 1.00 59.77 H new ATOM 0 HG23 THR A 4 -23.570 16.871 -19.745 1.00 59.77 H new ATOM 55 N MET A 5 -24.415 14.145 -18.944 1.00 59.35 N ATOM 56 CA MET A 5 -25.416 13.817 -17.916 1.00 59.48 C ATOM 57 C MET A 5 -25.050 14.470 -16.559 1.00 58.64 C ATOM 58 O MET A 5 -23.965 15.053 -16.444 1.00 57.77 O ATOM 59 CB MET A 5 -25.532 12.279 -17.816 1.00 59.10 C ATOM 60 CG MET A 5 -25.862 11.596 -19.153 1.00 59.89 C ATOM 61 SD MET A 5 -26.204 9.815 -19.073 1.00 59.72 S ATOM 62 CE MET A 5 -24.618 9.173 -18.466 1.00 58.82 C ATOM 0 H MET A 5 -23.463 14.140 -18.577 1.00 59.35 H new ATOM 0 HA MET A 5 -26.388 14.223 -18.196 1.00 59.48 H new ATOM 0 HB2 MET A 5 -24.593 11.877 -17.435 1.00 59.10 H new ATOM 0 HB3 MET A 5 -26.305 12.028 -17.090 1.00 59.10 H new ATOM 0 HG2 MET A 5 -26.729 12.093 -19.588 1.00 59.89 H new ATOM 0 HG3 MET A 5 -25.027 11.755 -19.836 1.00 59.89 H new ATOM 0 HE1 MET A 5 -24.648 8.084 -18.452 1.00 58.82 H new ATOM 0 HE2 MET A 5 -23.815 9.505 -19.124 1.00 58.82 H new ATOM 0 HE3 MET A 5 -24.437 9.544 -17.457 1.00 58.82 H new ATOM 72 N PRO A 6 -25.908 14.418 -15.520 1.00 58.93 N ATOM 73 CA PRO A 6 -25.586 14.976 -14.203 1.00 58.22 C ATOM 74 C PRO A 6 -24.336 14.345 -13.562 1.00 56.82 C ATOM 75 O PRO A 6 -24.169 13.122 -13.548 1.00 56.49 O ATOM 76 CB PRO A 6 -26.840 14.776 -13.344 1.00 59.03 C ATOM 77 CG PRO A 6 -27.962 14.740 -14.379 1.00 60.45 C ATOM 78 CD PRO A 6 -27.306 14.008 -15.547 1.00 60.15 C ATOM 0 HA PRO A 6 -25.327 16.031 -14.293 1.00 58.22 H new ATOM 0 HB2 PRO A 6 -26.792 13.852 -12.768 1.00 59.03 H new ATOM 0 HB3 PRO A 6 -26.975 15.589 -12.631 1.00 59.03 H new ATOM 0 HG2 PRO A 6 -28.840 14.210 -14.009 1.00 60.45 H new ATOM 0 HG3 PRO A 6 -28.289 15.741 -14.659 1.00 60.45 H new ATOM 0 HD2 PRO A 6 -27.401 12.928 -15.438 1.00 60.15 H new ATOM 0 HD3 PRO A 6 -27.776 14.276 -16.493 1.00 60.15 H new ATOM 86 N GLY A 7 -23.460 15.180 -13.002 1.00 56.06 N ATOM 87 CA GLY A 7 -22.231 14.762 -12.311 1.00 54.80 C ATOM 88 C GLY A 7 -21.075 14.279 -13.196 1.00 54.07 C ATOM 89 O GLY A 7 -20.121 13.681 -12.695 1.00 53.07 O ATOM 0 H GLY A 7 -23.585 16.192 -13.015 1.00 56.06 H new ATOM 0 HA2 GLY A 7 -21.875 15.601 -11.713 1.00 54.80 H new ATOM 0 HA3 GLY A 7 -22.486 13.961 -11.617 1.00 54.80 H new ATOM 93 N LEU A 8 -21.130 14.524 -14.503 1.00 54.61 N ATOM 94 CA LEU A 8 -20.020 14.258 -15.429 1.00 54.13 C ATOM 95 C LEU A 8 -18.978 15.391 -15.323 1.00 53.49 C ATOM 96 O LEU A 8 -18.955 16.349 -16.105 1.00 54.04 O ATOM 97 CB LEU A 8 -20.563 13.994 -16.843 1.00 55.13 C ATOM 98 CG LEU A 8 -21.048 12.554 -17.127 1.00 55.38 C ATOM 99 CD1 LEU A 8 -19.890 11.561 -17.237 1.00 54.65 C ATOM 100 CD2 LEU A 8 -22.030 11.992 -16.095 1.00 55.47 C ATOM 0 H LEU A 8 -21.953 14.917 -14.959 1.00 54.61 H new ATOM 0 HA LEU A 8 -19.489 13.346 -15.158 1.00 54.13 H new ATOM 0 HB2 LEU A 8 -21.392 14.678 -17.025 1.00 55.13 H new ATOM 0 HB3 LEU A 8 -19.782 14.241 -17.562 1.00 55.13 H new ATOM 0 HG LEU A 8 -21.569 12.657 -18.079 1.00 55.38 H new ATOM 0 HD11 LEU A 8 -20.283 10.564 -17.437 1.00 54.65 H new ATOM 0 HD12 LEU A 8 -19.230 11.861 -18.051 1.00 54.65 H new ATOM 0 HD13 LEU A 8 -19.330 11.549 -16.302 1.00 54.65 H new ATOM 0 HD21 LEU A 8 -22.314 10.978 -16.378 1.00 55.47 H new ATOM 0 HD22 LEU A 8 -21.557 11.976 -15.113 1.00 55.47 H new ATOM 0 HD23 LEU A 8 -22.919 12.621 -16.059 1.00 55.47 H new ATOM 112 N VAL A 9 -18.155 15.284 -14.275 1.00 52.38 N ATOM 113 CA VAL A 9 -17.099 16.216 -13.868 1.00 51.62 C ATOM 114 C VAL A 9 -15.883 15.392 -13.449 1.00 50.29 C ATOM 115 O VAL A 9 -15.920 14.683 -12.439 1.00 49.86 O ATOM 116 CB VAL A 9 -17.540 17.112 -12.684 1.00 51.83 C ATOM 117 CG1 VAL A 9 -16.478 18.182 -12.393 1.00 51.94 C ATOM 118 CG2 VAL A 9 -18.875 17.830 -12.921 1.00 52.85 C ATOM 0 H VAL A 9 -18.214 14.485 -13.643 1.00 52.38 H new ATOM 0 HA VAL A 9 -16.869 16.873 -14.706 1.00 51.62 H new ATOM 0 HB VAL A 9 -17.663 16.433 -11.840 1.00 51.83 H new ATOM 0 HG11 VAL A 9 -16.805 18.802 -11.558 1.00 51.94 H new ATOM 0 HG12 VAL A 9 -15.535 17.699 -12.138 1.00 51.94 H new ATOM 0 HG13 VAL A 9 -16.339 18.806 -13.276 1.00 51.94 H new ATOM 0 HG21 VAL A 9 -19.120 18.439 -12.051 1.00 52.85 H new ATOM 0 HG22 VAL A 9 -18.793 18.470 -13.800 1.00 52.85 H new ATOM 0 HG23 VAL A 9 -19.661 17.092 -13.081 1.00 52.85 H new ATOM 128 N ASP A 10 -14.803 15.488 -14.217 1.00 49.70 N ATOM 129 CA ASP A 10 -13.501 14.871 -13.922 1.00 48.45 C ATOM 130 C ASP A 10 -12.689 15.748 -12.946 1.00 47.65 C ATOM 131 O ASP A 10 -12.168 16.806 -13.320 1.00 47.81 O ATOM 132 CB ASP A 10 -12.738 14.568 -15.223 1.00 48.45 C ATOM 133 CG ASP A 10 -13.467 13.533 -16.082 1.00 49.08 C ATOM 134 OD1 ASP A 10 -13.293 12.310 -15.848 1.00 48.76 O ATOM 135 OD2 ASP A 10 -14.249 13.949 -16.970 1.00 50.00 O ATOM 0 H ASP A 10 -14.803 16.013 -15.092 1.00 49.70 H new ATOM 0 HA ASP A 10 -13.666 13.916 -13.423 1.00 48.45 H new ATOM 0 HB2 ASP A 10 -12.611 15.489 -15.793 1.00 48.45 H new ATOM 0 HB3 ASP A 10 -11.740 14.202 -14.982 1.00 48.45 H new ATOM 140 N SER A 11 -12.624 15.324 -11.679 1.00 46.88 N ATOM 141 CA SER A 11 -12.029 16.080 -10.562 1.00 46.16 C ATOM 142 C SER A 11 -10.488 16.065 -10.545 1.00 45.01 C ATOM 143 O SER A 11 -9.862 15.108 -11.013 1.00 44.61 O ATOM 144 CB SER A 11 -12.573 15.541 -9.235 1.00 46.07 C ATOM 145 OG SER A 11 -12.465 16.512 -8.215 1.00 46.26 O ATOM 0 H SER A 11 -12.994 14.419 -11.390 1.00 46.88 H new ATOM 0 HA SER A 11 -12.316 17.122 -10.704 1.00 46.16 H new ATOM 0 HB2 SER A 11 -13.616 15.250 -9.356 1.00 46.07 H new ATOM 0 HB3 SER A 11 -12.023 14.644 -8.949 1.00 46.07 H new ATOM 0 HG SER A 11 -12.820 16.147 -7.377 1.00 46.26 H new ATOM 151 N ASN A 12 -9.877 17.102 -9.957 1.00 44.56 N ATOM 152 CA ASN A 12 -8.429 17.386 -9.958 1.00 43.68 C ATOM 153 C ASN A 12 -7.468 16.472 -9.143 1.00 42.29 C ATOM 154 O ASN A 12 -6.255 16.604 -9.360 1.00 41.79 O ATOM 155 CB ASN A 12 -8.211 18.862 -9.570 1.00 44.03 C ATOM 156 CG ASN A 12 -8.443 19.131 -8.091 1.00 44.04 C ATOM 157 OD1 ASN A 12 -7.556 18.964 -7.260 1.00 43.42 O ATOM 158 ND2 ASN A 12 -9.629 19.533 -7.721 1.00 44.84 N ATOM 0 H ASN A 12 -10.404 17.805 -9.439 1.00 44.56 H new ATOM 0 HA ASN A 12 -8.136 17.152 -10.981 1.00 43.68 H new ATOM 0 HB2 ASN A 12 -7.194 19.154 -9.831 1.00 44.03 H new ATOM 0 HB3 ASN A 12 -8.883 19.489 -10.157 1.00 44.03 H new ATOM 0 HD21 ASN A 12 -9.823 19.710 -6.735 1.00 44.84 H new ATOM 0 HD22 ASN A 12 -10.361 19.670 -8.418 1.00 44.84 H new ATOM 165 N PRO A 13 -7.898 15.576 -8.231 1.00 41.73 N ATOM 166 CA PRO A 13 -6.989 14.614 -7.598 1.00 40.51 C ATOM 167 C PRO A 13 -6.317 13.643 -8.585 1.00 39.72 C ATOM 168 O PRO A 13 -6.814 13.408 -9.693 1.00 40.08 O ATOM 169 CB PRO A 13 -7.828 13.878 -6.553 1.00 40.47 C ATOM 170 CG PRO A 13 -8.872 14.918 -6.168 1.00 41.37 C ATOM 171 CD PRO A 13 -9.169 15.568 -7.517 1.00 42.30 C ATOM 0 HA PRO A 13 -6.146 15.140 -7.150 1.00 40.51 H new ATOM 0 HB2 PRO A 13 -8.286 12.977 -6.962 1.00 40.47 H new ATOM 0 HB3 PRO A 13 -7.229 13.570 -5.696 1.00 40.47 H new ATOM 0 HG2 PRO A 13 -9.760 14.464 -5.728 1.00 41.37 H new ATOM 0 HG3 PRO A 13 -8.488 15.636 -5.443 1.00 41.37 H new ATOM 0 HD2 PRO A 13 -9.925 15.006 -8.066 1.00 42.30 H new ATOM 0 HD3 PRO A 13 -9.554 16.580 -7.389 1.00 42.30 H new ATOM 179 N ALA A 14 -5.187 13.069 -8.162 1.00 38.73 N ATOM 180 CA ALA A 14 -4.297 12.217 -8.962 1.00 37.93 C ATOM 181 C ALA A 14 -3.813 12.855 -10.294 1.00 37.77 C ATOM 182 O ALA A 14 -4.026 12.287 -11.371 1.00 37.91 O ATOM 183 CB ALA A 14 -4.913 10.815 -9.109 1.00 38.20 C ATOM 0 H ALA A 14 -4.850 13.191 -7.207 1.00 38.73 H new ATOM 0 HA ALA A 14 -3.362 12.110 -8.413 1.00 37.93 H new ATOM 0 HB1 ALA A 14 -4.250 10.187 -9.703 1.00 38.20 H new ATOM 0 HB2 ALA A 14 -5.046 10.371 -8.123 1.00 38.20 H new ATOM 0 HB3 ALA A 14 -5.880 10.893 -9.606 1.00 38.20 H new ATOM 189 N PRO A 15 -3.133 14.022 -10.255 1.00 37.62 N ATOM 190 CA PRO A 15 -2.407 14.553 -11.415 1.00 37.45 C ATOM 191 C PRO A 15 -1.226 13.639 -11.806 1.00 36.37 C ATOM 192 O PRO A 15 -0.784 12.825 -10.981 1.00 35.63 O ATOM 193 CB PRO A 15 -1.923 15.941 -10.975 1.00 37.64 C ATOM 194 CG PRO A 15 -1.706 15.777 -9.473 1.00 37.26 C ATOM 195 CD PRO A 15 -2.826 14.818 -9.070 1.00 37.63 C ATOM 0 HA PRO A 15 -3.038 14.606 -12.302 1.00 37.45 H new ATOM 0 HB2 PRO A 15 -1.003 16.227 -11.486 1.00 37.64 H new ATOM 0 HB3 PRO A 15 -2.662 16.712 -11.193 1.00 37.64 H new ATOM 0 HG2 PRO A 15 -0.722 15.366 -9.249 1.00 37.26 H new ATOM 0 HG3 PRO A 15 -1.780 16.729 -8.948 1.00 37.26 H new ATOM 0 HD2 PRO A 15 -2.512 14.180 -8.244 1.00 37.63 H new ATOM 0 HD3 PRO A 15 -3.705 15.367 -8.733 1.00 37.63 H new ATOM 203 N PRO A 16 -0.663 13.767 -13.025 1.00 36.37 N ATOM 204 CA PRO A 16 0.544 13.041 -13.409 1.00 35.50 C ATOM 205 C PRO A 16 1.770 13.565 -12.650 1.00 34.67 C ATOM 206 O PRO A 16 1.874 14.761 -12.362 1.00 35.04 O ATOM 207 CB PRO A 16 0.684 13.236 -14.918 1.00 36.07 C ATOM 208 CG PRO A 16 0.053 14.607 -15.139 1.00 37.04 C ATOM 209 CD PRO A 16 -1.074 14.658 -14.102 1.00 37.34 C ATOM 0 HA PRO A 16 0.474 11.983 -13.157 1.00 35.50 H new ATOM 0 HB2 PRO A 16 1.727 13.215 -15.234 1.00 36.07 H new ATOM 0 HB3 PRO A 16 0.166 12.457 -15.477 1.00 36.07 H new ATOM 0 HG2 PRO A 16 0.775 15.410 -14.986 1.00 37.04 H new ATOM 0 HG3 PRO A 16 -0.331 14.712 -16.154 1.00 37.04 H new ATOM 0 HD2 PRO A 16 -1.222 15.674 -13.735 1.00 37.34 H new ATOM 0 HD3 PRO A 16 -2.020 14.336 -14.537 1.00 37.34 H new ATOM 217 N GLU A 17 2.700 12.651 -12.369 1.00 33.69 N ATOM 218 CA GLU A 17 3.857 12.801 -11.479 1.00 32.82 C ATOM 219 C GLU A 17 3.502 13.127 -10.015 1.00 32.24 C ATOM 220 O GLU A 17 2.801 14.093 -9.702 1.00 32.75 O ATOM 221 CB GLU A 17 4.913 13.759 -12.065 1.00 33.17 C ATOM 222 CG GLU A 17 6.214 13.687 -11.255 1.00 32.40 C ATOM 223 CD GLU A 17 7.360 14.456 -11.915 1.00 32.89 C ATOM 224 OE1 GLU A 17 7.361 15.708 -11.873 1.00 33.52 O ATOM 225 OE2 GLU A 17 8.291 13.807 -12.447 1.00 32.77 O ATOM 0 H GLU A 17 2.664 11.721 -12.785 1.00 33.69 H new ATOM 0 HA GLU A 17 4.309 11.811 -11.429 1.00 32.82 H new ATOM 0 HB2 GLU A 17 5.111 13.499 -13.105 1.00 33.17 H new ATOM 0 HB3 GLU A 17 4.530 14.779 -12.059 1.00 33.17 H new ATOM 0 HG2 GLU A 17 6.039 14.088 -10.257 1.00 32.40 H new ATOM 0 HG3 GLU A 17 6.504 12.644 -11.133 1.00 32.40 H new ATOM 232 N SER A 18 4.041 12.338 -9.087 1.00 31.26 N ATOM 233 CA SER A 18 4.016 12.622 -7.652 1.00 30.69 C ATOM 234 C SER A 18 5.151 13.585 -7.281 1.00 30.18 C ATOM 235 O SER A 18 6.327 13.294 -7.530 1.00 29.73 O ATOM 236 CB SER A 18 4.140 11.314 -6.876 1.00 30.05 C ATOM 237 OG SER A 18 4.001 11.546 -5.490 1.00 29.81 O ATOM 0 H SER A 18 4.517 11.465 -9.316 1.00 31.26 H new ATOM 0 HA SER A 18 3.071 13.099 -7.392 1.00 30.69 H new ATOM 0 HB2 SER A 18 3.377 10.612 -7.211 1.00 30.05 H new ATOM 0 HB3 SER A 18 5.107 10.854 -7.079 1.00 30.05 H new ATOM 0 HG SER A 18 4.081 10.697 -5.007 1.00 29.81 H new ATOM 243 N GLN A 19 4.809 14.733 -6.692 1.00 30.41 N ATOM 244 CA GLN A 19 5.756 15.777 -6.283 1.00 30.17 C ATOM 245 C GLN A 19 5.728 15.975 -4.755 1.00 29.42 C ATOM 246 O GLN A 19 5.445 17.061 -4.237 1.00 30.18 O ATOM 247 CB GLN A 19 5.553 17.048 -7.131 1.00 31.50 C ATOM 248 CG GLN A 19 5.773 16.762 -8.634 1.00 32.10 C ATOM 249 CD GLN A 19 5.778 18.008 -9.516 1.00 33.12 C ATOM 250 OE1 GLN A 19 5.743 19.145 -9.056 1.00 33.35 O ATOM 251 NE2 GLN A 19 5.894 17.859 -10.818 1.00 33.89 N ATOM 0 H GLN A 19 3.840 14.970 -6.480 1.00 30.41 H new ATOM 0 HA GLN A 19 6.779 15.466 -6.492 1.00 30.17 H new ATOM 0 HB2 GLN A 19 4.546 17.434 -6.976 1.00 31.50 H new ATOM 0 HB3 GLN A 19 6.245 17.822 -6.801 1.00 31.50 H new ATOM 0 HG2 GLN A 19 6.722 16.240 -8.758 1.00 32.10 H new ATOM 0 HG3 GLN A 19 4.990 16.088 -8.982 1.00 32.10 H new ATOM 0 HE21 GLN A 19 5.925 16.924 -11.223 1.00 33.89 H new ATOM 0 HE22 GLN A 19 5.953 18.679 -11.422 1.00 33.89 H new ATOM 260 N GLU A 20 6.013 14.881 -4.042 1.00 28.04 N ATOM 261 CA GLU A 20 6.219 14.814 -2.586 1.00 27.17 C ATOM 262 C GLU A 20 7.635 14.312 -2.239 1.00 25.38 C ATOM 263 O GLU A 20 8.251 13.585 -3.030 1.00 24.85 O ATOM 264 CB GLU A 20 5.133 13.939 -1.922 1.00 27.40 C ATOM 265 CG GLU A 20 5.335 12.424 -2.133 1.00 27.30 C ATOM 266 CD GLU A 20 4.186 11.564 -1.587 1.00 27.53 C ATOM 267 OE1 GLU A 20 3.624 11.860 -0.506 1.00 27.92 O ATOM 268 OE2 GLU A 20 3.835 10.546 -2.234 1.00 27.55 O ATOM 0 H GLU A 20 6.112 13.968 -4.486 1.00 28.04 H new ATOM 0 HA GLU A 20 6.129 15.824 -2.187 1.00 27.17 H new ATOM 0 HB2 GLU A 20 5.116 14.148 -0.852 1.00 27.40 H new ATOM 0 HB3 GLU A 20 4.158 14.224 -2.318 1.00 27.40 H new ATOM 0 HG2 GLU A 20 5.449 12.227 -3.199 1.00 27.30 H new ATOM 0 HG3 GLU A 20 6.264 12.120 -1.651 1.00 27.30 H new ATOM 275 N LYS A 21 8.130 14.668 -1.048 1.00 24.60 N ATOM 276 CA LYS A 21 9.414 14.256 -0.458 1.00 22.98 C ATOM 277 C LYS A 21 9.197 13.841 1.005 1.00 21.87 C ATOM 278 O LYS A 21 8.777 14.670 1.814 1.00 22.56 O ATOM 279 CB LYS A 21 10.393 15.441 -0.578 1.00 23.53 C ATOM 280 CG LYS A 21 11.809 15.146 -0.060 1.00 22.59 C ATOM 281 CD LYS A 21 12.700 16.402 0.009 1.00 23.78 C ATOM 282 CE LYS A 21 12.981 17.049 -1.357 1.00 24.61 C ATOM 283 NZ LYS A 21 12.278 18.342 -1.554 1.00 25.73 N ATOM 0 H LYS A 21 7.613 15.292 -0.429 1.00 24.60 H new ATOM 0 HA LYS A 21 9.832 13.396 -0.981 1.00 22.98 H new ATOM 0 HB2 LYS A 21 10.456 15.740 -1.624 1.00 23.53 H new ATOM 0 HB3 LYS A 21 9.987 16.290 -0.028 1.00 23.53 H new ATOM 0 HG2 LYS A 21 11.741 14.701 0.933 1.00 22.59 H new ATOM 0 HG3 LYS A 21 12.281 14.408 -0.709 1.00 22.59 H new ATOM 0 HD2 LYS A 21 12.222 17.138 0.656 1.00 23.78 H new ATOM 0 HD3 LYS A 21 13.649 16.136 0.475 1.00 23.78 H new ATOM 0 HE2 LYS A 21 14.054 17.208 -1.461 1.00 24.61 H new ATOM 0 HE3 LYS A 21 12.683 16.358 -2.146 1.00 24.61 H new ATOM 0 HZ1 LYS A 21 12.510 18.724 -2.493 1.00 25.73 H new ATOM 0 HZ2 LYS A 21 11.251 18.193 -1.485 1.00 25.73 H new ATOM 0 HZ3 LYS A 21 12.580 19.016 -0.822 1.00 25.73 H new ATOM 297 N LYS A 22 9.486 12.584 1.356 1.00 20.29 N ATOM 298 CA LYS A 22 9.276 11.997 2.696 1.00 19.13 C ATOM 299 C LYS A 22 10.481 11.120 3.101 1.00 17.59 C ATOM 300 O LYS A 22 10.635 10.030 2.546 1.00 16.96 O ATOM 301 CB LYS A 22 7.955 11.203 2.687 1.00 18.82 C ATOM 302 CG LYS A 22 7.590 10.517 4.019 1.00 18.85 C ATOM 303 CD LYS A 22 7.388 11.456 5.219 1.00 19.72 C ATOM 304 CE LYS A 22 6.272 12.496 5.041 1.00 21.63 C ATOM 305 NZ LYS A 22 4.943 11.881 4.808 1.00 22.72 N ATOM 0 H LYS A 22 9.887 11.918 0.696 1.00 20.29 H new ATOM 0 HA LYS A 22 9.201 12.786 3.444 1.00 19.13 H new ATOM 0 HB2 LYS A 22 7.146 11.879 2.412 1.00 18.82 H new ATOM 0 HB3 LYS A 22 8.013 10.442 1.909 1.00 18.82 H new ATOM 0 HG2 LYS A 22 6.675 9.943 3.872 1.00 18.85 H new ATOM 0 HG3 LYS A 22 8.377 9.805 4.267 1.00 18.85 H new ATOM 0 HD2 LYS A 22 7.167 10.854 6.101 1.00 19.72 H new ATOM 0 HD3 LYS A 22 8.324 11.978 5.416 1.00 19.72 H new ATOM 0 HE2 LYS A 22 6.225 13.126 5.929 1.00 21.63 H new ATOM 0 HE3 LYS A 22 6.518 13.146 4.201 1.00 21.63 H new ATOM 0 HZ1 LYS A 22 4.229 12.629 4.695 1.00 22.72 H new ATOM 0 HZ2 LYS A 22 4.975 11.300 3.946 1.00 22.72 H new ATOM 0 HZ3 LYS A 22 4.691 11.282 5.620 1.00 22.72 H new ATOM 319 N PRO A 23 11.335 11.569 4.039 1.00 17.16 N ATOM 320 CA PRO A 23 12.567 10.870 4.407 1.00 15.94 C ATOM 321 C PRO A 23 12.357 9.716 5.401 1.00 14.17 C ATOM 322 O PRO A 23 11.382 9.681 6.158 1.00 13.84 O ATOM 323 CB PRO A 23 13.473 11.957 5.000 1.00 16.42 C ATOM 324 CG PRO A 23 12.471 12.896 5.669 1.00 17.34 C ATOM 325 CD PRO A 23 11.287 12.867 4.704 1.00 18.13 C ATOM 0 HA PRO A 23 13.001 10.383 3.533 1.00 15.94 H new ATOM 0 HB2 PRO A 23 14.184 11.546 5.716 1.00 16.42 H new ATOM 0 HB3 PRO A 23 14.054 12.465 4.230 1.00 16.42 H new ATOM 0 HG2 PRO A 23 12.191 12.548 6.663 1.00 17.34 H new ATOM 0 HG3 PRO A 23 12.874 13.902 5.785 1.00 17.34 H new ATOM 0 HD2 PRO A 23 10.346 12.996 5.239 1.00 18.13 H new ATOM 0 HD3 PRO A 23 11.356 13.678 3.979 1.00 18.13 H new ATOM 333 N LEU A 24 13.332 8.802 5.450 1.00 13.25 N ATOM 334 CA LEU A 24 13.484 7.790 6.500 1.00 11.68 C ATOM 335 C LEU A 24 14.095 8.413 7.767 1.00 11.17 C ATOM 336 O LEU A 24 15.144 9.070 7.702 1.00 11.90 O ATOM 337 CB LEU A 24 14.341 6.633 5.951 1.00 11.64 C ATOM 338 CG LEU A 24 14.574 5.483 6.950 1.00 11.05 C ATOM 339 CD1 LEU A 24 13.278 4.762 7.324 1.00 10.87 C ATOM 340 CD2 LEU A 24 15.527 4.463 6.338 1.00 11.56 C ATOM 0 H LEU A 24 14.060 8.745 4.738 1.00 13.25 H new ATOM 0 HA LEU A 24 12.509 7.395 6.786 1.00 11.68 H new ATOM 0 HB2 LEU A 24 13.859 6.231 5.060 1.00 11.64 H new ATOM 0 HB3 LEU A 24 15.308 7.029 5.640 1.00 11.64 H new ATOM 0 HG LEU A 24 14.993 5.926 7.854 1.00 11.05 H new ATOM 0 HD11 LEU A 24 13.498 3.961 8.030 1.00 10.87 H new ATOM 0 HD12 LEU A 24 12.587 5.470 7.782 1.00 10.87 H new ATOM 0 HD13 LEU A 24 12.824 4.341 6.427 1.00 10.87 H new ATOM 0 HD21 LEU A 24 15.692 3.650 7.044 1.00 11.56 H new ATOM 0 HD22 LEU A 24 15.093 4.065 5.421 1.00 11.56 H new ATOM 0 HD23 LEU A 24 16.478 4.944 6.111 1.00 11.56 H new ATOM 352 N LYS A 25 13.435 8.208 8.916 1.00 10.21 N ATOM 353 CA LYS A 25 13.723 8.901 10.186 1.00 10.03 C ATOM 354 C LYS A 25 13.432 8.049 11.442 1.00 8.64 C ATOM 355 O LYS A 25 12.702 7.054 11.351 1.00 7.77 O ATOM 356 CB LYS A 25 12.947 10.238 10.190 1.00 11.01 C ATOM 357 CG LYS A 25 11.422 10.060 10.067 1.00 11.77 C ATOM 358 CD LYS A 25 10.648 11.374 9.909 1.00 13.19 C ATOM 359 CE LYS A 25 10.755 12.271 11.144 1.00 13.87 C ATOM 360 NZ LYS A 25 9.829 13.418 11.042 1.00 15.37 N ATOM 0 H LYS A 25 12.668 7.541 8.993 1.00 10.21 H new ATOM 0 HA LYS A 25 14.795 9.090 10.241 1.00 10.03 H new ATOM 0 HB2 LYS A 25 13.169 10.776 11.111 1.00 11.01 H new ATOM 0 HB3 LYS A 25 13.301 10.857 9.366 1.00 11.01 H new ATOM 0 HG2 LYS A 25 11.210 9.421 9.210 1.00 11.77 H new ATOM 0 HG3 LYS A 25 11.055 9.539 10.952 1.00 11.77 H new ATOM 0 HD2 LYS A 25 11.026 11.912 9.040 1.00 13.19 H new ATOM 0 HD3 LYS A 25 9.599 11.152 9.715 1.00 13.19 H new ATOM 0 HE2 LYS A 25 10.527 11.693 12.040 1.00 13.87 H new ATOM 0 HE3 LYS A 25 11.778 12.632 11.249 1.00 13.87 H new ATOM 0 HZ1 LYS A 25 9.918 14.013 11.890 1.00 15.37 H new ATOM 0 HZ2 LYS A 25 10.064 13.980 10.199 1.00 15.37 H new ATOM 0 HZ3 LYS A 25 8.852 13.070 10.965 1.00 15.37 H new ATOM 374 N PRO A 26 13.920 8.453 12.635 1.00 8.80 N ATOM 375 CA PRO A 26 13.632 7.768 13.906 1.00 7.91 C ATOM 376 C PRO A 26 12.158 7.766 14.354 1.00 6.98 C ATOM 377 O PRO A 26 11.803 7.005 15.255 1.00 6.92 O ATOM 378 CB PRO A 26 14.532 8.427 14.958 1.00 9.09 C ATOM 379 CG PRO A 26 15.680 8.994 14.132 1.00 10.30 C ATOM 380 CD PRO A 26 14.998 9.416 12.835 1.00 10.23 C ATOM 0 HA PRO A 26 13.839 6.706 13.771 1.00 7.91 H new ATOM 0 HB2 PRO A 26 14.005 9.209 15.505 1.00 9.09 H new ATOM 0 HB3 PRO A 26 14.885 7.705 15.695 1.00 9.09 H new ATOM 0 HG2 PRO A 26 16.156 9.838 14.630 1.00 10.30 H new ATOM 0 HG3 PRO A 26 16.456 8.249 13.956 1.00 10.30 H new ATOM 0 HD2 PRO A 26 14.609 10.432 12.908 1.00 10.23 H new ATOM 0 HD3 PRO A 26 15.698 9.401 12.000 1.00 10.23 H new ATOM 388 N CYS A 27 11.275 8.555 13.732 1.00 6.89 N ATOM 389 CA CYS A 27 9.824 8.368 13.860 1.00 6.35 C ATOM 390 C CYS A 27 9.374 7.156 13.023 1.00 4.95 C ATOM 391 O CYS A 27 9.414 7.195 11.787 1.00 5.79 O ATOM 392 CB CYS A 27 9.076 9.644 13.448 1.00 7.88 C ATOM 393 SG CYS A 27 9.496 11.025 14.550 1.00 9.32 S ATOM 0 H CYS A 27 11.542 9.335 13.131 1.00 6.89 H new ATOM 0 HA CYS A 27 9.582 8.169 14.904 1.00 6.35 H new ATOM 0 HB2 CYS A 27 9.330 9.903 12.420 1.00 7.88 H new ATOM 0 HB3 CYS A 27 8.001 9.465 13.476 1.00 7.88 H new ATOM 0 HG CYS A 27 8.851 12.090 14.176 1.00 9.32 H new ATOM 399 N CYS A 28 8.947 6.081 13.689 1.00 3.52 N ATOM 400 CA CYS A 28 8.622 4.800 13.055 1.00 2.62 C ATOM 401 C CYS A 28 7.355 4.832 12.174 1.00 2.38 C ATOM 402 O CYS A 28 6.495 5.709 12.306 1.00 2.77 O ATOM 403 CB CYS A 28 8.563 3.694 14.122 1.00 2.62 C ATOM 404 SG CYS A 28 7.172 3.956 15.260 1.00 3.46 S ATOM 0 H CYS A 28 8.815 6.075 14.700 1.00 3.52 H new ATOM 0 HA CYS A 28 9.427 4.578 12.354 1.00 2.62 H new ATOM 0 HB2 CYS A 28 8.463 2.723 13.638 1.00 2.62 H new ATOM 0 HB3 CYS A 28 9.497 3.676 14.683 1.00 2.62 H new ATOM 0 HG CYS A 28 7.150 3.004 16.145 1.00 3.46 H new ATOM 410 N ALA A 29 7.256 3.865 11.262 1.00 1.92 N ATOM 411 CA ALA A 29 6.146 3.672 10.325 1.00 1.77 C ATOM 412 C ALA A 29 5.834 2.169 10.147 1.00 1.49 C ATOM 413 O ALA A 29 6.380 1.332 10.872 1.00 1.54 O ATOM 414 CB ALA A 29 6.555 4.335 9.001 1.00 1.94 C ATOM 0 H ALA A 29 7.984 3.159 11.150 1.00 1.92 H new ATOM 0 HA ALA A 29 5.230 4.128 10.701 1.00 1.77 H new ATOM 0 HB1 ALA A 29 5.754 4.215 8.271 1.00 1.94 H new ATOM 0 HB2 ALA A 29 6.738 5.397 9.167 1.00 1.94 H new ATOM 0 HB3 ALA A 29 7.463 3.865 8.624 1.00 1.94 H new ATOM 420 N SER A 30 5.024 1.814 9.145 1.00 1.39 N ATOM 421 CA SER A 30 4.938 0.459 8.582 1.00 1.22 C ATOM 422 C SER A 30 5.643 0.411 7.212 1.00 0.98 C ATOM 423 O SER A 30 4.976 0.425 6.172 1.00 1.05 O ATOM 424 CB SER A 30 3.472 0.017 8.503 1.00 1.46 C ATOM 425 OG SER A 30 2.936 -0.081 9.812 1.00 2.01 O ATOM 0 H SER A 30 4.394 2.475 8.691 1.00 1.39 H new ATOM 0 HA SER A 30 5.453 -0.246 9.234 1.00 1.22 H new ATOM 0 HB2 SER A 30 2.897 0.733 7.916 1.00 1.46 H new ATOM 0 HB3 SER A 30 3.398 -0.945 7.995 1.00 1.46 H new ATOM 0 HG SER A 30 1.995 0.193 9.802 1.00 2.01 H new ATOM 431 N PRO A 31 6.992 0.430 7.169 1.00 0.90 N ATOM 432 CA PRO A 31 7.752 0.550 5.924 1.00 0.95 C ATOM 433 C PRO A 31 7.520 -0.599 4.932 1.00 0.84 C ATOM 434 O PRO A 31 7.631 -0.379 3.731 1.00 0.89 O ATOM 435 CB PRO A 31 9.223 0.631 6.342 1.00 1.18 C ATOM 436 CG PRO A 31 9.254 -0.054 7.705 1.00 1.18 C ATOM 437 CD PRO A 31 7.913 0.361 8.296 1.00 1.03 C ATOM 0 HA PRO A 31 7.422 1.435 5.380 1.00 0.95 H new ATOM 0 HB2 PRO A 31 9.871 0.125 5.626 1.00 1.18 H new ATOM 0 HB3 PRO A 31 9.564 1.664 6.406 1.00 1.18 H new ATOM 0 HG2 PRO A 31 9.344 -1.137 7.616 1.00 1.18 H new ATOM 0 HG3 PRO A 31 10.092 0.286 8.314 1.00 1.18 H new ATOM 0 HD2 PRO A 31 7.571 -0.361 9.038 1.00 1.03 H new ATOM 0 HD3 PRO A 31 7.988 1.324 8.800 1.00 1.03 H new ATOM 445 N GLU A 32 7.152 -1.799 5.386 1.00 0.83 N ATOM 446 CA GLU A 32 6.963 -2.971 4.514 1.00 0.83 C ATOM 447 C GLU A 32 5.647 -2.877 3.727 1.00 0.83 C ATOM 448 O GLU A 32 5.602 -3.194 2.531 1.00 0.80 O ATOM 449 CB GLU A 32 7.012 -4.269 5.344 1.00 0.94 C ATOM 450 CG GLU A 32 8.321 -4.381 6.138 1.00 1.73 C ATOM 451 CD GLU A 32 8.387 -5.633 7.015 1.00 2.34 C ATOM 452 OE1 GLU A 32 7.524 -5.812 7.912 1.00 3.10 O ATOM 453 OE2 GLU A 32 9.356 -6.417 6.876 1.00 3.01 O ATOM 0 H GLU A 32 6.975 -1.991 6.372 1.00 0.83 H new ATOM 0 HA GLU A 32 7.778 -2.988 3.791 1.00 0.83 H new ATOM 0 HB2 GLU A 32 6.166 -4.295 6.030 1.00 0.94 H new ATOM 0 HB3 GLU A 32 6.912 -5.129 4.682 1.00 0.94 H new ATOM 0 HG2 GLU A 32 9.161 -4.387 5.443 1.00 1.73 H new ATOM 0 HG3 GLU A 32 8.434 -3.498 6.767 1.00 1.73 H new ATOM 460 N THR A 33 4.579 -2.378 4.365 1.00 0.91 N ATOM 461 CA THR A 33 3.308 -2.122 3.671 1.00 0.90 C ATOM 462 C THR A 33 3.415 -0.895 2.762 1.00 0.91 C ATOM 463 O THR A 33 2.845 -0.895 1.674 1.00 0.89 O ATOM 464 CB THR A 33 2.106 -1.998 4.623 1.00 1.06 C ATOM 465 OG1 THR A 33 2.217 -0.888 5.477 1.00 1.19 O ATOM 466 CG2 THR A 33 1.940 -3.215 5.529 1.00 1.06 C ATOM 0 H THR A 33 4.569 -2.144 5.358 1.00 0.91 H new ATOM 0 HA THR A 33 3.118 -3.001 3.054 1.00 0.90 H new ATOM 0 HB THR A 33 1.248 -1.898 3.958 1.00 1.06 H new ATOM 0 HG1 THR A 33 1.876 -1.123 6.365 1.00 1.19 H new ATOM 0 HG21 THR A 33 1.076 -3.070 6.178 1.00 1.06 H new ATOM 0 HG22 THR A 33 1.790 -4.105 4.918 1.00 1.06 H new ATOM 0 HG23 THR A 33 2.835 -3.340 6.138 1.00 1.06 H new ATOM 474 N LYS A 34 4.230 0.104 3.138 1.00 0.98 N ATOM 475 CA LYS A 34 4.644 1.227 2.275 1.00 1.03 C ATOM 476 C LYS A 34 5.427 0.754 1.041 1.00 0.97 C ATOM 477 O LYS A 34 5.085 1.153 -0.073 1.00 0.95 O ATOM 478 CB LYS A 34 5.407 2.259 3.134 1.00 1.22 C ATOM 479 CG LYS A 34 6.495 3.046 2.385 1.00 1.15 C ATOM 480 CD LYS A 34 7.146 4.091 3.292 1.00 1.95 C ATOM 481 CE LYS A 34 8.450 4.580 2.656 1.00 2.18 C ATOM 482 NZ LYS A 34 9.012 5.714 3.423 1.00 3.55 N ATOM 0 H LYS A 34 4.631 0.156 4.075 1.00 0.98 H new ATOM 0 HA LYS A 34 3.761 1.716 1.863 1.00 1.03 H new ATOM 0 HB2 LYS A 34 4.689 2.966 3.550 1.00 1.22 H new ATOM 0 HB3 LYS A 34 5.868 1.741 3.975 1.00 1.22 H new ATOM 0 HG2 LYS A 34 7.255 2.358 2.015 1.00 1.15 H new ATOM 0 HG3 LYS A 34 6.059 3.537 1.515 1.00 1.15 H new ATOM 0 HD2 LYS A 34 6.467 4.930 3.444 1.00 1.95 H new ATOM 0 HD3 LYS A 34 7.347 3.661 4.273 1.00 1.95 H new ATOM 0 HE2 LYS A 34 9.172 3.764 2.622 1.00 2.18 H new ATOM 0 HE3 LYS A 34 8.266 4.886 1.626 1.00 2.18 H new ATOM 0 HZ1 LYS A 34 9.896 6.031 2.976 1.00 3.55 H new ATOM 0 HZ2 LYS A 34 8.329 6.498 3.434 1.00 3.55 H new ATOM 0 HZ3 LYS A 34 9.207 5.411 4.398 1.00 3.55 H new ATOM 496 N LYS A 35 6.420 -0.129 1.205 1.00 0.97 N ATOM 497 CA LYS A 35 7.198 -0.699 0.090 1.00 0.93 C ATOM 498 C LYS A 35 6.297 -1.462 -0.878 1.00 0.74 C ATOM 499 O LYS A 35 6.434 -1.277 -2.088 1.00 0.71 O ATOM 500 CB LYS A 35 8.346 -1.599 0.601 1.00 1.09 C ATOM 501 CG LYS A 35 9.736 -0.951 0.482 1.00 1.30 C ATOM 502 CD LYS A 35 10.065 0.077 1.578 1.00 1.59 C ATOM 503 CE LYS A 35 11.396 0.805 1.325 1.00 1.75 C ATOM 504 NZ LYS A 35 12.542 -0.103 1.071 1.00 3.28 N ATOM 0 H LYS A 35 6.711 -0.473 2.120 1.00 0.97 H new ATOM 0 HA LYS A 35 7.647 0.133 -0.452 1.00 0.93 H new ATOM 0 HB2 LYS A 35 8.161 -1.852 1.645 1.00 1.09 H new ATOM 0 HB3 LYS A 35 8.341 -2.534 0.040 1.00 1.09 H new ATOM 0 HG2 LYS A 35 10.491 -1.737 0.503 1.00 1.30 H new ATOM 0 HG3 LYS A 35 9.811 -0.462 -0.489 1.00 1.30 H new ATOM 0 HD2 LYS A 35 9.260 0.809 1.638 1.00 1.59 H new ATOM 0 HD3 LYS A 35 10.109 -0.428 2.543 1.00 1.59 H new ATOM 0 HE2 LYS A 35 11.277 1.471 0.470 1.00 1.75 H new ATOM 0 HE3 LYS A 35 11.626 1.431 2.187 1.00 1.75 H new ATOM 0 HZ1 LYS A 35 13.419 0.453 1.011 1.00 3.28 H new ATOM 0 HZ2 LYS A 35 12.620 -0.789 1.848 1.00 3.28 H new ATOM 0 HZ3 LYS A 35 12.391 -0.610 0.175 1.00 3.28 H new ATOM 518 N ALA A 36 5.348 -2.254 -0.367 1.00 0.70 N ATOM 519 CA ALA A 36 4.376 -2.963 -1.204 1.00 0.61 C ATOM 520 C ALA A 36 3.347 -2.026 -1.885 1.00 0.61 C ATOM 521 O ALA A 36 3.045 -2.212 -3.067 1.00 0.57 O ATOM 522 CB ALA A 36 3.721 -4.055 -0.351 1.00 0.65 C ATOM 0 H ALA A 36 5.233 -2.421 0.633 1.00 0.70 H new ATOM 0 HA ALA A 36 4.898 -3.422 -2.043 1.00 0.61 H new ATOM 0 HB1 ALA A 36 2.992 -4.598 -0.952 1.00 0.65 H new ATOM 0 HB2 ALA A 36 4.485 -4.746 0.005 1.00 0.65 H new ATOM 0 HB3 ALA A 36 3.219 -3.598 0.502 1.00 0.65 H new ATOM 528 N ARG A 37 2.862 -0.980 -1.193 1.00 0.76 N ATOM 529 CA ARG A 37 2.017 0.097 -1.756 1.00 0.86 C ATOM 530 C ARG A 37 2.707 0.740 -2.955 1.00 0.86 C ATOM 531 O ARG A 37 2.150 0.735 -4.049 1.00 0.88 O ATOM 532 CB ARG A 37 1.664 1.112 -0.651 1.00 1.03 C ATOM 533 CG ARG A 37 1.030 2.418 -1.153 1.00 1.22 C ATOM 534 CD ARG A 37 -0.330 2.215 -1.818 1.00 1.26 C ATOM 535 NE ARG A 37 -0.722 3.419 -2.558 1.00 2.31 N ATOM 536 CZ ARG A 37 -1.464 4.442 -2.102 1.00 2.78 C ATOM 537 NH1 ARG A 37 -1.939 4.478 -0.846 1.00 3.01 N ATOM 538 NH2 ARG A 37 -1.725 5.456 -2.937 1.00 4.00 N ATOM 0 H ARG A 37 3.050 -0.854 -0.199 1.00 0.76 H new ATOM 0 HA ARG A 37 1.079 -0.319 -2.124 1.00 0.86 H new ATOM 0 HB2 ARG A 37 0.978 0.639 0.052 1.00 1.03 H new ATOM 0 HB3 ARG A 37 2.571 1.355 -0.097 1.00 1.03 H new ATOM 0 HG2 ARG A 37 0.917 3.104 -0.314 1.00 1.22 H new ATOM 0 HG3 ARG A 37 1.707 2.892 -1.864 1.00 1.22 H new ATOM 0 HD2 ARG A 37 -0.287 1.362 -2.495 1.00 1.26 H new ATOM 0 HD3 ARG A 37 -1.081 1.984 -1.062 1.00 1.26 H new ATOM 0 HE ARG A 37 -0.396 3.487 -3.522 1.00 2.31 H new ATOM 0 HH11 ARG A 37 -1.740 3.712 -0.203 1.00 3.01 H new ATOM 0 HH12 ARG A 37 -2.499 5.272 -0.535 1.00 3.01 H new ATOM 0 HH21 ARG A 37 -1.363 5.438 -3.890 1.00 4.00 H new ATOM 0 HH22 ARG A 37 -2.286 6.247 -2.619 1.00 4.00 H new ATOM 552 N ASP A 38 3.932 1.224 -2.770 1.00 0.88 N ATOM 553 CA ASP A 38 4.721 1.840 -3.834 1.00 0.94 C ATOM 554 C ASP A 38 5.037 0.838 -4.950 1.00 0.88 C ATOM 555 O ASP A 38 4.953 1.195 -6.120 1.00 0.89 O ATOM 556 CB ASP A 38 6.012 2.428 -3.244 1.00 1.04 C ATOM 557 CG ASP A 38 5.822 3.747 -2.487 1.00 1.96 C ATOM 558 OD1 ASP A 38 4.749 4.396 -2.585 1.00 3.23 O ATOM 559 OD2 ASP A 38 6.821 4.229 -1.900 1.00 2.65 O ATOM 0 H ASP A 38 4.410 1.200 -1.869 1.00 0.88 H new ATOM 0 HA ASP A 38 4.134 2.643 -4.280 1.00 0.94 H new ATOM 0 HB2 ASP A 38 6.454 1.696 -2.568 1.00 1.04 H new ATOM 0 HB3 ASP A 38 6.726 2.587 -4.052 1.00 1.04 H new ATOM 564 N ALA A 39 5.318 -0.430 -4.627 1.00 0.84 N ATOM 565 CA ALA A 39 5.633 -1.450 -5.621 1.00 0.78 C ATOM 566 C ALA A 39 4.459 -1.708 -6.578 1.00 0.61 C ATOM 567 O ALA A 39 4.664 -1.684 -7.792 1.00 0.79 O ATOM 568 CB ALA A 39 6.084 -2.742 -4.931 1.00 0.81 C ATOM 0 H ALA A 39 5.332 -0.773 -3.667 1.00 0.84 H new ATOM 0 HA ALA A 39 6.455 -1.076 -6.231 1.00 0.78 H new ATOM 0 HB1 ALA A 39 6.316 -3.495 -5.684 1.00 0.81 H new ATOM 0 HB2 ALA A 39 6.972 -2.543 -4.331 1.00 0.81 H new ATOM 0 HB3 ALA A 39 5.285 -3.108 -4.286 1.00 0.81 H new ATOM 574 N CYS A 40 3.239 -1.880 -6.053 1.00 0.43 N ATOM 575 CA CYS A 40 2.036 -2.083 -6.868 1.00 0.34 C ATOM 576 C CYS A 40 1.632 -0.798 -7.621 1.00 0.48 C ATOM 577 O CYS A 40 1.271 -0.857 -8.797 1.00 0.62 O ATOM 578 CB CYS A 40 0.917 -2.619 -5.958 1.00 0.33 C ATOM 579 SG CYS A 40 -0.505 -3.358 -6.819 1.00 0.48 S ATOM 0 H CYS A 40 3.059 -1.882 -5.049 1.00 0.43 H new ATOM 0 HA CYS A 40 2.236 -2.819 -7.647 1.00 0.34 H new ATOM 0 HB2 CYS A 40 1.343 -3.367 -5.289 1.00 0.33 H new ATOM 0 HB3 CYS A 40 0.557 -1.801 -5.334 1.00 0.33 H new ATOM 584 N ILE A 41 1.768 0.382 -7.000 1.00 0.62 N ATOM 585 CA ILE A 41 1.504 1.673 -7.661 1.00 0.88 C ATOM 586 C ILE A 41 2.528 1.969 -8.773 1.00 1.12 C ATOM 587 O ILE A 41 2.166 2.589 -9.776 1.00 1.37 O ATOM 588 CB ILE A 41 1.375 2.794 -6.600 1.00 1.11 C ATOM 589 CG1 ILE A 41 -0.077 2.921 -6.080 1.00 1.09 C ATOM 590 CG2 ILE A 41 1.765 4.187 -7.118 1.00 1.48 C ATOM 591 CD1 ILE A 41 -0.763 1.646 -5.576 1.00 0.87 C ATOM 0 H ILE A 41 2.063 0.471 -6.028 1.00 0.62 H new ATOM 0 HA ILE A 41 0.546 1.622 -8.179 1.00 0.88 H new ATOM 0 HB ILE A 41 2.065 2.490 -5.813 1.00 1.11 H new ATOM 0 HG12 ILE A 41 -0.081 3.648 -5.268 1.00 1.09 H new ATOM 0 HG13 ILE A 41 -0.687 3.336 -6.883 1.00 1.09 H new ATOM 0 HG21 ILE A 41 1.649 4.918 -6.318 1.00 1.48 H new ATOM 0 HG22 ILE A 41 2.803 4.174 -7.450 1.00 1.48 H new ATOM 0 HG23 ILE A 41 1.120 4.458 -7.954 1.00 1.48 H new ATOM 0 HD11 ILE A 41 -1.773 1.884 -5.243 1.00 0.87 H new ATOM 0 HD12 ILE A 41 -0.809 0.915 -6.383 1.00 0.87 H new ATOM 0 HD13 ILE A 41 -0.195 1.232 -4.743 1.00 0.87 H new ATOM 603 N ILE A 42 3.770 1.489 -8.657 1.00 1.12 N ATOM 604 CA ILE A 42 4.753 1.528 -9.756 1.00 1.35 C ATOM 605 C ILE A 42 4.415 0.497 -10.851 1.00 1.35 C ATOM 606 O ILE A 42 4.500 0.824 -12.038 1.00 1.56 O ATOM 607 CB ILE A 42 6.188 1.362 -9.191 1.00 1.45 C ATOM 608 CG1 ILE A 42 6.592 2.648 -8.431 1.00 1.63 C ATOM 609 CG2 ILE A 42 7.226 1.067 -10.294 1.00 1.71 C ATOM 610 CD1 ILE A 42 7.834 2.495 -7.544 1.00 2.37 C ATOM 0 H ILE A 42 4.127 1.062 -7.802 1.00 1.12 H new ATOM 0 HA ILE A 42 4.705 2.503 -10.241 1.00 1.35 H new ATOM 0 HB ILE A 42 6.178 0.506 -8.517 1.00 1.45 H new ATOM 0 HG12 ILE A 42 6.773 3.442 -9.155 1.00 1.63 H new ATOM 0 HG13 ILE A 42 5.754 2.967 -7.811 1.00 1.63 H new ATOM 0 HG21 ILE A 42 8.213 0.960 -9.845 1.00 1.71 H new ATOM 0 HG22 ILE A 42 6.959 0.144 -10.808 1.00 1.71 H new ATOM 0 HG23 ILE A 42 7.240 1.889 -11.010 1.00 1.71 H new ATOM 0 HD11 ILE A 42 8.046 3.442 -7.049 1.00 2.37 H new ATOM 0 HD12 ILE A 42 7.652 1.726 -6.793 1.00 2.37 H new ATOM 0 HD13 ILE A 42 8.687 2.208 -8.159 1.00 2.37 H new ATOM 622 N GLU A 43 4.031 -0.725 -10.468 1.00 1.17 N ATOM 623 CA GLU A 43 3.862 -1.909 -11.333 1.00 1.23 C ATOM 624 C GLU A 43 2.545 -1.927 -12.137 1.00 1.11 C ATOM 625 O GLU A 43 2.572 -2.216 -13.336 1.00 1.41 O ATOM 626 CB GLU A 43 4.010 -3.144 -10.421 1.00 1.32 C ATOM 627 CG GLU A 43 3.688 -4.527 -10.995 1.00 1.70 C ATOM 628 CD GLU A 43 4.530 -4.930 -12.212 1.00 2.43 C ATOM 629 OE1 GLU A 43 5.760 -5.149 -12.076 1.00 3.01 O ATOM 630 OE2 GLU A 43 3.944 -5.122 -13.306 1.00 3.52 O ATOM 0 H GLU A 43 3.816 -0.932 -9.492 1.00 1.17 H new ATOM 0 HA GLU A 43 4.625 -1.897 -12.112 1.00 1.23 H new ATOM 0 HB2 GLU A 43 5.039 -3.167 -10.061 1.00 1.32 H new ATOM 0 HB3 GLU A 43 3.371 -2.991 -9.551 1.00 1.32 H new ATOM 0 HG2 GLU A 43 3.828 -5.272 -10.211 1.00 1.70 H new ATOM 0 HG3 GLU A 43 2.635 -4.553 -11.275 1.00 1.70 H new ATOM 637 N LYS A 44 1.403 -1.597 -11.514 1.00 0.78 N ATOM 638 CA LYS A 44 0.065 -1.530 -12.144 1.00 0.87 C ATOM 639 C LYS A 44 -0.595 -0.156 -12.064 1.00 0.87 C ATOM 640 O LYS A 44 -1.331 0.201 -12.986 1.00 1.15 O ATOM 641 CB LYS A 44 -0.903 -2.534 -11.501 1.00 0.91 C ATOM 642 CG LYS A 44 -0.556 -4.011 -11.728 1.00 1.29 C ATOM 643 CD LYS A 44 -1.714 -4.897 -11.247 1.00 1.60 C ATOM 644 CE LYS A 44 -1.440 -6.375 -11.533 1.00 2.38 C ATOM 645 NZ LYS A 44 -2.562 -7.221 -11.063 1.00 2.98 N ATOM 0 H LYS A 44 1.380 -1.360 -10.522 1.00 0.78 H new ATOM 0 HA LYS A 44 0.251 -1.765 -13.192 1.00 0.87 H new ATOM 0 HB2 LYS A 44 -0.937 -2.346 -10.428 1.00 0.91 H new ATOM 0 HB3 LYS A 44 -1.905 -2.349 -11.889 1.00 0.91 H new ATOM 0 HG2 LYS A 44 -0.364 -4.190 -12.786 1.00 1.29 H new ATOM 0 HG3 LYS A 44 0.357 -4.266 -11.190 1.00 1.29 H new ATOM 0 HD2 LYS A 44 -1.864 -4.753 -10.177 1.00 1.60 H new ATOM 0 HD3 LYS A 44 -2.637 -4.594 -11.742 1.00 1.60 H new ATOM 0 HE2 LYS A 44 -1.292 -6.521 -12.603 1.00 2.38 H new ATOM 0 HE3 LYS A 44 -0.517 -6.680 -11.039 1.00 2.38 H new ATOM 0 HZ1 LYS A 44 -2.354 -8.219 -11.268 1.00 2.98 H new ATOM 0 HZ2 LYS A 44 -2.685 -7.096 -10.038 1.00 2.98 H new ATOM 0 HZ3 LYS A 44 -3.436 -6.942 -11.553 1.00 2.98 H new ATOM 659 N GLY A 45 -0.373 0.587 -10.981 1.00 0.71 N ATOM 660 CA GLY A 45 -1.099 1.829 -10.699 1.00 0.77 C ATOM 661 C GLY A 45 -2.363 1.646 -9.850 1.00 0.68 C ATOM 662 O GLY A 45 -2.805 0.533 -9.563 1.00 0.74 O ATOM 0 H GLY A 45 0.318 0.345 -10.270 1.00 0.71 H new ATOM 0 HA2 GLY A 45 -0.429 2.519 -10.186 1.00 0.77 H new ATOM 0 HA3 GLY A 45 -1.376 2.296 -11.644 1.00 0.77 H new ATOM 666 N GLU A 46 -2.938 2.765 -9.406 1.00 0.85 N ATOM 667 CA GLU A 46 -3.894 2.806 -8.288 1.00 1.00 C ATOM 668 C GLU A 46 -5.229 2.070 -8.529 1.00 0.98 C ATOM 669 O GLU A 46 -5.869 1.651 -7.563 1.00 1.19 O ATOM 670 CB GLU A 46 -4.184 4.271 -7.914 1.00 1.25 C ATOM 671 CG GLU A 46 -3.044 4.913 -7.111 1.00 1.60 C ATOM 672 CD GLU A 46 -3.329 6.380 -6.767 1.00 2.13 C ATOM 673 OE1 GLU A 46 -4.369 6.687 -6.129 1.00 3.25 O ATOM 674 OE2 GLU A 46 -2.532 7.261 -7.187 1.00 2.53 O ATOM 0 H GLU A 46 -2.754 3.681 -9.815 1.00 0.85 H new ATOM 0 HA GLU A 46 -3.407 2.267 -7.476 1.00 1.00 H new ATOM 0 HB2 GLU A 46 -4.352 4.848 -8.824 1.00 1.25 H new ATOM 0 HB3 GLU A 46 -5.104 4.318 -7.332 1.00 1.25 H new ATOM 0 HG2 GLU A 46 -2.889 4.350 -6.191 1.00 1.60 H new ATOM 0 HG3 GLU A 46 -2.119 4.849 -7.684 1.00 1.60 H new ATOM 681 N GLU A 47 -5.678 1.892 -9.777 1.00 0.85 N ATOM 682 CA GLU A 47 -6.998 1.300 -10.076 1.00 0.95 C ATOM 683 C GLU A 47 -7.012 -0.247 -10.041 1.00 0.97 C ATOM 684 O GLU A 47 -8.088 -0.851 -10.086 1.00 1.59 O ATOM 685 CB GLU A 47 -7.547 1.848 -11.409 1.00 1.10 C ATOM 686 CG GLU A 47 -7.717 3.382 -11.472 1.00 2.67 C ATOM 687 CD GLU A 47 -8.793 3.963 -10.534 1.00 4.27 C ATOM 688 OE1 GLU A 47 -9.717 3.228 -10.105 1.00 5.32 O ATOM 689 OE2 GLU A 47 -8.759 5.185 -10.244 1.00 5.21 O ATOM 0 H GLU A 47 -5.144 2.151 -10.607 1.00 0.85 H new ATOM 0 HA GLU A 47 -7.664 1.607 -9.270 1.00 0.95 H new ATOM 0 HB2 GLU A 47 -6.878 1.540 -12.213 1.00 1.10 H new ATOM 0 HB3 GLU A 47 -8.514 1.384 -11.603 1.00 1.10 H new ATOM 0 HG2 GLU A 47 -6.761 3.847 -11.234 1.00 2.67 H new ATOM 0 HG3 GLU A 47 -7.961 3.662 -12.497 1.00 2.67 H new ATOM 696 N HIS A 48 -5.849 -0.902 -9.910 1.00 0.73 N ATOM 697 CA HIS A 48 -5.707 -2.371 -9.823 1.00 0.74 C ATOM 698 C HIS A 48 -4.971 -2.862 -8.552 1.00 0.66 C ATOM 699 O HIS A 48 -4.600 -4.034 -8.462 1.00 0.81 O ATOM 700 CB HIS A 48 -5.068 -2.905 -11.118 1.00 0.94 C ATOM 701 CG HIS A 48 -5.954 -2.805 -12.336 1.00 1.25 C ATOM 702 ND1 HIS A 48 -5.809 -1.926 -13.384 1.00 1.55 N ATOM 703 CD2 HIS A 48 -7.004 -3.626 -12.648 1.00 1.99 C ATOM 704 CE1 HIS A 48 -6.745 -2.211 -14.302 1.00 1.73 C ATOM 705 NE2 HIS A 48 -7.510 -3.238 -13.897 1.00 2.07 N ATOM 0 H HIS A 48 -4.954 -0.415 -9.860 1.00 0.73 H new ATOM 0 HA HIS A 48 -6.709 -2.787 -9.723 1.00 0.74 H new ATOM 0 HB2 HIS A 48 -4.146 -2.355 -11.308 1.00 0.94 H new ATOM 0 HB3 HIS A 48 -4.792 -3.949 -10.969 1.00 0.94 H new ATOM 0 HD2 HIS A 48 -7.378 -4.434 -12.037 1.00 1.99 H new ATOM 0 HE1 HIS A 48 -6.867 -1.687 -15.238 1.00 1.73 H new ATOM 0 HE2 HIS A 48 -8.298 -3.651 -14.396 1.00 2.07 H new ATOM 713 N CYS A 49 -4.775 -1.982 -7.563 1.00 0.58 N ATOM 714 CA CYS A 49 -4.053 -2.255 -6.311 1.00 0.57 C ATOM 715 C CYS A 49 -4.922 -2.049 -5.051 1.00 0.61 C ATOM 716 O CYS A 49 -4.393 -1.769 -3.972 1.00 0.61 O ATOM 717 CB CYS A 49 -2.778 -1.397 -6.284 1.00 0.51 C ATOM 718 SG CYS A 49 -1.568 -1.790 -7.570 1.00 0.42 S ATOM 0 H CYS A 49 -5.127 -1.026 -7.613 1.00 0.58 H new ATOM 0 HA CYS A 49 -3.783 -3.311 -6.290 1.00 0.57 H new ATOM 0 HB2 CYS A 49 -3.061 -0.349 -6.380 1.00 0.51 H new ATOM 0 HB3 CYS A 49 -2.302 -1.511 -5.310 1.00 0.51 H new ATOM 723 N GLY A 50 -6.253 -2.125 -5.170 1.00 0.65 N ATOM 724 CA GLY A 50 -7.198 -1.734 -4.116 1.00 0.64 C ATOM 725 C GLY A 50 -6.976 -2.421 -2.764 1.00 0.55 C ATOM 726 O GLY A 50 -6.930 -1.735 -1.739 1.00 0.51 O ATOM 0 H GLY A 50 -6.712 -2.465 -6.015 1.00 0.65 H new ATOM 0 HA2 GLY A 50 -7.135 -0.655 -3.974 1.00 0.64 H new ATOM 0 HA3 GLY A 50 -8.210 -1.952 -4.456 1.00 0.64 H new ATOM 730 N HIS A 51 -6.756 -3.739 -2.734 1.00 0.63 N ATOM 731 CA HIS A 51 -6.493 -4.461 -1.480 1.00 0.63 C ATOM 732 C HIS A 51 -5.095 -4.175 -0.891 1.00 0.67 C ATOM 733 O HIS A 51 -4.917 -4.239 0.332 1.00 0.67 O ATOM 734 CB HIS A 51 -6.780 -5.960 -1.662 1.00 0.93 C ATOM 735 CG HIS A 51 -8.254 -6.241 -1.819 1.00 1.78 C ATOM 736 ND1 HIS A 51 -9.239 -5.914 -0.914 1.00 2.65 N ATOM 737 CD2 HIS A 51 -8.873 -6.820 -2.894 1.00 2.95 C ATOM 738 CE1 HIS A 51 -10.424 -6.256 -1.433 1.00 3.50 C ATOM 739 NE2 HIS A 51 -10.253 -6.823 -2.641 1.00 3.70 N ATOM 0 H HIS A 51 -6.754 -4.331 -3.565 1.00 0.63 H new ATOM 0 HA HIS A 51 -7.183 -4.079 -0.727 1.00 0.63 H new ATOM 0 HB2 HIS A 51 -6.246 -6.327 -2.539 1.00 0.93 H new ATOM 0 HB3 HIS A 51 -6.396 -6.509 -0.802 1.00 0.93 H new ATOM 0 HD1 HIS A 51 -9.090 -5.483 -0.001 1.00 2.65 H new ATOM 0 HD2 HIS A 51 -8.387 -7.205 -3.778 1.00 2.95 H new ATOM 0 HE1 HIS A 51 -11.378 -6.100 -0.952 1.00 3.50 H new ATOM 747 N LEU A 52 -4.112 -3.783 -1.705 1.00 0.74 N ATOM 748 CA LEU A 52 -2.817 -3.299 -1.219 1.00 0.82 C ATOM 749 C LEU A 52 -2.935 -1.889 -0.601 1.00 0.75 C ATOM 750 O LEU A 52 -2.436 -1.641 0.495 1.00 0.77 O ATOM 751 CB LEU A 52 -1.788 -3.357 -2.371 1.00 1.01 C ATOM 752 CG LEU A 52 -0.361 -3.751 -1.944 1.00 0.81 C ATOM 753 CD1 LEU A 52 0.120 -2.976 -0.718 1.00 0.78 C ATOM 754 CD2 LEU A 52 -0.262 -5.246 -1.634 1.00 1.11 C ATOM 0 H LEU A 52 -4.192 -3.792 -2.722 1.00 0.74 H new ATOM 0 HA LEU A 52 -2.467 -3.947 -0.415 1.00 0.82 H new ATOM 0 HB2 LEU A 52 -2.139 -4.070 -3.117 1.00 1.01 H new ATOM 0 HB3 LEU A 52 -1.751 -2.381 -2.855 1.00 1.01 H new ATOM 0 HG LEU A 52 0.276 -3.501 -2.792 1.00 0.81 H new ATOM 0 HD11 LEU A 52 1.131 -3.293 -0.461 1.00 0.78 H new ATOM 0 HD12 LEU A 52 0.120 -1.909 -0.939 1.00 0.78 H new ATOM 0 HD13 LEU A 52 -0.547 -3.173 0.122 1.00 0.78 H new ATOM 0 HD21 LEU A 52 0.758 -5.489 -1.336 1.00 1.11 H new ATOM 0 HD22 LEU A 52 -0.946 -5.495 -0.823 1.00 1.11 H new ATOM 0 HD23 LEU A 52 -0.527 -5.820 -2.522 1.00 1.11 H new ATOM 766 N ILE A 53 -3.662 -0.981 -1.260 1.00 0.71 N ATOM 767 CA ILE A 53 -3.959 0.376 -0.762 1.00 0.75 C ATOM 768 C ILE A 53 -4.698 0.305 0.588 1.00 0.64 C ATOM 769 O ILE A 53 -4.360 1.032 1.523 1.00 0.73 O ATOM 770 CB ILE A 53 -4.763 1.149 -1.832 1.00 0.82 C ATOM 771 CG1 ILE A 53 -3.882 1.392 -3.080 1.00 1.03 C ATOM 772 CG2 ILE A 53 -5.296 2.501 -1.323 1.00 0.96 C ATOM 773 CD1 ILE A 53 -4.715 1.787 -4.298 1.00 0.96 C ATOM 0 H ILE A 53 -4.072 -1.168 -2.175 1.00 0.71 H new ATOM 0 HA ILE A 53 -3.030 0.918 -0.583 1.00 0.75 H new ATOM 0 HB ILE A 53 -5.624 0.529 -2.082 1.00 0.82 H new ATOM 0 HG12 ILE A 53 -3.158 2.178 -2.865 1.00 1.03 H new ATOM 0 HG13 ILE A 53 -3.315 0.489 -3.305 1.00 1.03 H new ATOM 0 HG21 ILE A 53 -5.852 2.996 -2.119 1.00 0.96 H new ATOM 0 HG22 ILE A 53 -5.954 2.335 -0.470 1.00 0.96 H new ATOM 0 HG23 ILE A 53 -4.460 3.130 -1.019 1.00 0.96 H new ATOM 0 HD11 ILE A 53 -4.057 1.948 -5.152 1.00 0.96 H new ATOM 0 HD12 ILE A 53 -5.422 0.990 -4.530 1.00 0.96 H new ATOM 0 HD13 ILE A 53 -5.262 2.705 -4.083 1.00 0.96 H new ATOM 785 N GLU A 54 -5.657 -0.617 0.697 1.00 0.51 N ATOM 786 CA GLU A 54 -6.416 -0.988 1.904 1.00 0.55 C ATOM 787 C GLU A 54 -5.501 -1.490 3.044 1.00 0.52 C ATOM 788 O GLU A 54 -5.548 -0.986 4.173 1.00 0.56 O ATOM 789 CB GLU A 54 -7.416 -2.059 1.434 1.00 0.69 C ATOM 790 CG GLU A 54 -8.324 -2.740 2.452 1.00 1.04 C ATOM 791 CD GLU A 54 -9.059 -3.888 1.739 1.00 1.54 C ATOM 792 OE1 GLU A 54 -10.132 -3.666 1.122 1.00 2.42 O ATOM 793 OE2 GLU A 54 -8.525 -5.021 1.691 1.00 2.45 O ATOM 0 H GLU A 54 -5.948 -1.166 -0.112 1.00 0.51 H new ATOM 0 HA GLU A 54 -6.927 -0.128 2.337 1.00 0.55 H new ATOM 0 HB2 GLU A 54 -8.057 -1.599 0.682 1.00 0.69 H new ATOM 0 HB3 GLU A 54 -6.845 -2.840 0.932 1.00 0.69 H new ATOM 0 HG2 GLU A 54 -7.739 -3.123 3.288 1.00 1.04 H new ATOM 0 HG3 GLU A 54 -9.039 -2.027 2.863 1.00 1.04 H new ATOM 800 N ALA A 55 -4.604 -2.431 2.729 1.00 0.53 N ATOM 801 CA ALA A 55 -3.644 -2.983 3.687 1.00 0.60 C ATOM 802 C ALA A 55 -2.686 -1.912 4.236 1.00 0.65 C ATOM 803 O ALA A 55 -2.505 -1.817 5.452 1.00 0.65 O ATOM 804 CB ALA A 55 -2.874 -4.126 3.014 1.00 0.71 C ATOM 0 H ALA A 55 -4.525 -2.833 1.795 1.00 0.53 H new ATOM 0 HA ALA A 55 -4.192 -3.366 4.547 1.00 0.60 H new ATOM 0 HB1 ALA A 55 -2.156 -4.545 3.719 1.00 0.71 H new ATOM 0 HB2 ALA A 55 -3.573 -4.902 2.704 1.00 0.71 H new ATOM 0 HB3 ALA A 55 -2.345 -3.744 2.141 1.00 0.71 H new ATOM 810 N HIS A 56 -2.115 -1.076 3.360 1.00 0.79 N ATOM 811 CA HIS A 56 -1.239 0.039 3.738 1.00 0.91 C ATOM 812 C HIS A 56 -1.975 1.093 4.572 1.00 0.89 C ATOM 813 O HIS A 56 -1.450 1.517 5.602 1.00 0.93 O ATOM 814 CB HIS A 56 -0.619 0.647 2.470 1.00 1.02 C ATOM 815 CG HIS A 56 0.106 1.962 2.675 1.00 1.10 C ATOM 816 ND1 HIS A 56 -0.344 3.197 2.266 1.00 1.31 N ATOM 817 CD2 HIS A 56 1.325 2.165 3.267 1.00 1.85 C ATOM 818 CE1 HIS A 56 0.580 4.117 2.588 1.00 2.04 C ATOM 819 NE2 HIS A 56 1.633 3.535 3.188 1.00 2.44 N ATOM 0 H HIS A 56 -2.251 -1.157 2.352 1.00 0.79 H new ATOM 0 HA HIS A 56 -0.442 -0.344 4.375 1.00 0.91 H new ATOM 0 HB2 HIS A 56 0.080 -0.073 2.045 1.00 1.02 H new ATOM 0 HB3 HIS A 56 -1.409 0.796 1.734 1.00 1.02 H new ATOM 0 HD2 HIS A 56 1.944 1.403 3.717 1.00 1.85 H new ATOM 0 HE1 HIS A 56 0.490 5.175 2.392 1.00 2.04 H new ATOM 0 HE2 HIS A 56 2.482 3.994 3.518 1.00 2.44 H new ATOM 827 N LYS A 57 -3.200 1.490 4.193 1.00 0.88 N ATOM 828 CA LYS A 57 -3.918 2.548 4.918 1.00 0.99 C ATOM 829 C LYS A 57 -4.333 2.123 6.323 1.00 0.88 C ATOM 830 O LYS A 57 -4.168 2.907 7.253 1.00 1.04 O ATOM 831 CB LYS A 57 -5.071 3.126 4.087 1.00 1.10 C ATOM 832 CG LYS A 57 -6.323 2.245 4.002 1.00 0.91 C ATOM 833 CD LYS A 57 -7.363 2.883 3.082 1.00 1.34 C ATOM 834 CE LYS A 57 -8.724 2.200 3.228 1.00 1.98 C ATOM 835 NZ LYS A 57 -9.689 2.771 2.266 1.00 1.94 N ATOM 0 H LYS A 57 -3.708 1.100 3.399 1.00 0.88 H new ATOM 0 HA LYS A 57 -3.214 3.366 5.068 1.00 0.99 H new ATOM 0 HB2 LYS A 57 -5.353 4.090 4.509 1.00 1.10 H new ATOM 0 HB3 LYS A 57 -4.710 3.314 3.076 1.00 1.10 H new ATOM 0 HG2 LYS A 57 -6.055 1.257 3.628 1.00 0.91 H new ATOM 0 HG3 LYS A 57 -6.745 2.106 4.997 1.00 0.91 H new ATOM 0 HD2 LYS A 57 -7.458 3.943 3.317 1.00 1.34 H new ATOM 0 HD3 LYS A 57 -7.028 2.814 2.047 1.00 1.34 H new ATOM 0 HE2 LYS A 57 -8.621 1.128 3.058 1.00 1.98 H new ATOM 0 HE3 LYS A 57 -9.095 2.327 4.245 1.00 1.98 H new ATOM 0 HZ1 LYS A 57 -10.609 2.299 2.375 1.00 1.94 H new ATOM 0 HZ2 LYS A 57 -9.799 3.789 2.447 1.00 1.94 H new ATOM 0 HZ3 LYS A 57 -9.339 2.628 1.297 1.00 1.94 H new ATOM 849 N GLU A 58 -4.777 0.879 6.512 1.00 0.67 N ATOM 850 CA GLU A 58 -5.049 0.376 7.873 1.00 0.70 C ATOM 851 C GLU A 58 -3.759 0.166 8.692 1.00 0.66 C ATOM 852 O GLU A 58 -3.695 0.555 9.867 1.00 0.87 O ATOM 853 CB GLU A 58 -5.904 -0.900 7.821 1.00 0.80 C ATOM 854 CG GLU A 58 -7.349 -0.578 7.402 1.00 1.03 C ATOM 855 CD GLU A 58 -8.303 -1.773 7.593 1.00 1.42 C ATOM 856 OE1 GLU A 58 -8.198 -2.472 8.632 1.00 2.25 O ATOM 857 OE2 GLU A 58 -9.232 -1.988 6.776 1.00 2.30 O ATOM 0 H GLU A 58 -4.955 0.209 5.763 1.00 0.67 H new ATOM 0 HA GLU A 58 -5.619 1.145 8.395 1.00 0.70 H new ATOM 0 HB2 GLU A 58 -5.466 -1.607 7.116 1.00 0.80 H new ATOM 0 HB3 GLU A 58 -5.904 -1.382 8.798 1.00 0.80 H new ATOM 0 HG2 GLU A 58 -7.712 0.268 7.985 1.00 1.03 H new ATOM 0 HG3 GLU A 58 -7.360 -0.273 6.356 1.00 1.03 H new ATOM 864 N SER A 59 -2.702 -0.353 8.054 1.00 0.62 N ATOM 865 CA SER A 59 -1.379 -0.558 8.667 1.00 0.83 C ATOM 866 C SER A 59 -0.710 0.739 9.120 1.00 1.11 C ATOM 867 O SER A 59 0.004 0.752 10.120 1.00 1.44 O ATOM 868 CB SER A 59 -0.465 -1.242 7.653 1.00 1.13 C ATOM 869 OG SER A 59 0.790 -1.561 8.212 1.00 1.38 O ATOM 0 H SER A 59 -2.741 -0.648 7.079 1.00 0.62 H new ATOM 0 HA SER A 59 -1.535 -1.170 9.555 1.00 0.83 H new ATOM 0 HB2 SER A 59 -0.943 -2.152 7.289 1.00 1.13 H new ATOM 0 HB3 SER A 59 -0.324 -0.589 6.792 1.00 1.13 H new ATOM 0 HG SER A 59 0.866 -2.533 8.313 1.00 1.38 H new ATOM 875 N MET A 60 -0.940 1.843 8.405 1.00 1.16 N ATOM 876 CA MET A 60 -0.472 3.173 8.791 1.00 1.52 C ATOM 877 C MET A 60 -1.477 3.932 9.682 1.00 1.57 C ATOM 878 O MET A 60 -1.058 4.783 10.468 1.00 1.82 O ATOM 879 CB MET A 60 -0.049 3.950 7.539 1.00 1.91 C ATOM 880 CG MET A 60 1.144 4.872 7.809 1.00 1.75 C ATOM 881 SD MET A 60 2.729 4.021 8.082 1.00 2.05 S ATOM 882 CE MET A 60 3.091 3.436 6.402 1.00 2.28 C ATOM 0 H MET A 60 -1.464 1.836 7.530 1.00 1.16 H new ATOM 0 HA MET A 60 0.406 3.061 9.426 1.00 1.52 H new ATOM 0 HB2 MET A 60 0.208 3.247 6.747 1.00 1.91 H new ATOM 0 HB3 MET A 60 -0.890 4.542 7.179 1.00 1.91 H new ATOM 0 HG2 MET A 60 1.255 5.553 6.965 1.00 1.75 H new ATOM 0 HG3 MET A 60 0.921 5.482 8.684 1.00 1.75 H new ATOM 0 HE1 MET A 60 4.104 3.034 6.367 1.00 2.28 H new ATOM 0 HE2 MET A 60 2.381 2.656 6.128 1.00 2.28 H new ATOM 0 HE3 MET A 60 3.006 4.267 5.701 1.00 2.28 H new ATOM 892 N ARG A 61 -2.781 3.588 9.677 1.00 1.42 N ATOM 893 CA ARG A 61 -3.719 4.035 10.732 1.00 1.61 C ATOM 894 C ARG A 61 -3.332 3.471 12.102 1.00 1.54 C ATOM 895 O ARG A 61 -3.481 4.169 13.106 1.00 1.77 O ATOM 896 CB ARG A 61 -5.160 3.643 10.357 1.00 1.58 C ATOM 897 CG ARG A 61 -6.191 4.115 11.397 1.00 1.92 C ATOM 898 CD ARG A 61 -7.626 3.756 10.997 1.00 2.59 C ATOM 899 NE ARG A 61 -8.536 3.824 12.153 1.00 3.04 N ATOM 900 CZ ARG A 61 -9.096 4.934 12.668 1.00 5.02 C ATOM 901 NH1 ARG A 61 -8.910 6.143 12.118 1.00 6.50 N ATOM 902 NH2 ARG A 61 -9.859 4.832 13.765 1.00 6.00 N ATOM 0 H ARG A 61 -3.209 3.005 8.958 1.00 1.42 H new ATOM 0 HA ARG A 61 -3.661 5.121 10.804 1.00 1.61 H new ATOM 0 HB2 ARG A 61 -5.408 4.070 9.385 1.00 1.58 H new ATOM 0 HB3 ARG A 61 -5.223 2.560 10.254 1.00 1.58 H new ATOM 0 HG2 ARG A 61 -5.962 3.665 12.363 1.00 1.92 H new ATOM 0 HG3 ARG A 61 -6.110 5.195 11.521 1.00 1.92 H new ATOM 0 HD2 ARG A 61 -7.971 4.438 10.219 1.00 2.59 H new ATOM 0 HD3 ARG A 61 -7.647 2.752 10.573 1.00 2.59 H new ATOM 0 HE ARG A 61 -8.765 2.941 12.609 1.00 3.04 H new ATOM 0 HH11 ARG A 61 -8.330 6.240 11.285 1.00 6.50 H new ATOM 0 HH12 ARG A 61 -9.349 6.965 12.533 1.00 6.50 H new ATOM 0 HH21 ARG A 61 -10.009 3.921 14.199 1.00 6.00 H new ATOM 0 HH22 ARG A 61 -10.290 5.665 14.166 1.00 6.00 H new ATOM 916 N ALA A 62 -2.712 2.290 12.150 1.00 1.28 N ATOM 917 CA ALA A 62 -2.089 1.785 13.381 1.00 1.27 C ATOM 918 C ALA A 62 -0.970 2.706 13.942 1.00 1.37 C ATOM 919 O ALA A 62 -0.636 2.591 15.126 1.00 1.44 O ATOM 920 CB ALA A 62 -1.598 0.354 13.137 1.00 1.17 C ATOM 0 H ALA A 62 -2.627 1.663 11.350 1.00 1.28 H new ATOM 0 HA ALA A 62 -2.848 1.782 14.164 1.00 1.27 H new ATOM 0 HB1 ALA A 62 -1.133 -0.031 14.045 1.00 1.17 H new ATOM 0 HB2 ALA A 62 -2.443 -0.279 12.865 1.00 1.17 H new ATOM 0 HB3 ALA A 62 -0.868 0.353 12.327 1.00 1.17 H new ATOM 926 N LEU A 63 -0.440 3.649 13.140 1.00 1.47 N ATOM 927 CA LEU A 63 0.492 4.705 13.579 1.00 1.70 C ATOM 928 C LEU A 63 -0.177 6.089 13.723 1.00 2.14 C ATOM 929 O LEU A 63 0.442 7.024 14.228 1.00 2.47 O ATOM 930 CB LEU A 63 1.702 4.785 12.629 1.00 1.74 C ATOM 931 CG LEU A 63 2.735 3.644 12.662 1.00 1.58 C ATOM 932 CD1 LEU A 63 3.219 3.292 14.069 1.00 1.62 C ATOM 933 CD2 LEU A 63 2.225 2.385 11.978 1.00 1.36 C ATOM 0 H LEU A 63 -0.654 3.699 12.144 1.00 1.47 H new ATOM 0 HA LEU A 63 0.831 4.423 14.576 1.00 1.70 H new ATOM 0 HB2 LEU A 63 1.320 4.858 11.611 1.00 1.74 H new ATOM 0 HB3 LEU A 63 2.229 5.716 12.840 1.00 1.74 H new ATOM 0 HG LEU A 63 3.587 4.036 12.107 1.00 1.58 H new ATOM 0 HD11 LEU A 63 3.944 2.480 14.012 1.00 1.62 H new ATOM 0 HD12 LEU A 63 3.687 4.166 14.522 1.00 1.62 H new ATOM 0 HD13 LEU A 63 2.371 2.979 14.678 1.00 1.62 H new ATOM 0 HD21 LEU A 63 2.989 1.609 12.027 1.00 1.36 H new ATOM 0 HD22 LEU A 63 1.322 2.038 12.481 1.00 1.36 H new ATOM 0 HD23 LEU A 63 1.998 2.604 10.935 1.00 1.36 H new ATOM 945 N GLY A 64 -1.440 6.241 13.315 1.00 2.20 N ATOM 946 CA GLY A 64 -2.275 7.417 13.596 1.00 2.53 C ATOM 947 C GLY A 64 -2.104 8.612 12.649 1.00 2.77 C ATOM 948 O GLY A 64 -2.725 9.657 12.873 1.00 3.08 O ATOM 0 H GLY A 64 -1.925 5.532 12.765 1.00 2.20 H new ATOM 0 HA2 GLY A 64 -3.320 7.108 13.573 1.00 2.53 H new ATOM 0 HA3 GLY A 64 -2.064 7.752 14.612 1.00 2.53 H new ATOM 952 N PHE A 65 -1.289 8.487 11.593 1.00 2.70 N ATOM 953 CA PHE A 65 -0.947 9.598 10.687 1.00 2.98 C ATOM 954 C PHE A 65 -1.450 9.445 9.239 1.00 2.95 C ATOM 955 O PHE A 65 -0.894 10.060 8.324 1.00 3.15 O ATOM 956 CB PHE A 65 0.548 9.929 10.816 1.00 3.09 C ATOM 957 CG PHE A 65 1.569 8.851 10.472 1.00 2.95 C ATOM 958 CD1 PHE A 65 1.829 8.493 9.132 1.00 3.57 C ATOM 959 CD2 PHE A 65 2.360 8.291 11.495 1.00 2.86 C ATOM 960 CE1 PHE A 65 2.863 7.592 8.822 1.00 3.52 C ATOM 961 CE2 PHE A 65 3.403 7.400 11.183 1.00 2.85 C ATOM 962 CZ PHE A 65 3.651 7.046 9.846 1.00 2.89 C ATOM 0 H PHE A 65 -0.843 7.605 11.339 1.00 2.70 H new ATOM 0 HA PHE A 65 -1.513 10.469 11.017 1.00 2.98 H new ATOM 0 HB2 PHE A 65 0.751 10.791 10.181 1.00 3.09 H new ATOM 0 HB3 PHE A 65 0.730 10.240 11.845 1.00 3.09 H new ATOM 0 HD1 PHE A 65 1.229 8.914 8.339 1.00 3.57 H new ATOM 0 HD2 PHE A 65 2.164 8.548 12.526 1.00 2.86 H new ATOM 0 HE1 PHE A 65 3.051 7.320 7.794 1.00 3.52 H new ATOM 0 HE2 PHE A 65 4.014 6.987 11.972 1.00 2.85 H new ATOM 0 HZ PHE A 65 4.446 6.355 9.607 1.00 2.89 H new ATOM 972 N LYS A 66 -2.500 8.640 9.012 1.00 2.78 N ATOM 973 CA LYS A 66 -2.939 8.245 7.658 1.00 2.82 C ATOM 974 C LYS A 66 -4.417 8.511 7.335 1.00 3.06 C ATOM 975 O LYS A 66 -4.673 9.264 6.398 1.00 3.49 O ATOM 976 CB LYS A 66 -2.495 6.795 7.407 1.00 2.56 C ATOM 977 CG LYS A 66 -2.784 6.279 5.980 1.00 2.74 C ATOM 978 CD LYS A 66 -1.957 6.938 4.857 1.00 3.09 C ATOM 979 CE LYS A 66 -2.661 8.130 4.190 1.00 3.19 C ATOM 980 NZ LYS A 66 -1.861 8.674 3.066 1.00 3.67 N ATOM 0 H LYS A 66 -3.070 8.243 9.759 1.00 2.78 H new ATOM 0 HA LYS A 66 -2.445 8.905 6.945 1.00 2.82 H new ATOM 0 HB2 LYS A 66 -1.425 6.717 7.599 1.00 2.56 H new ATOM 0 HB3 LYS A 66 -2.996 6.145 8.124 1.00 2.56 H new ATOM 0 HG2 LYS A 66 -2.604 5.204 5.957 1.00 2.74 H new ATOM 0 HG3 LYS A 66 -3.842 6.430 5.765 1.00 2.74 H new ATOM 0 HD2 LYS A 66 -1.005 7.273 5.268 1.00 3.09 H new ATOM 0 HD3 LYS A 66 -1.731 6.190 4.098 1.00 3.09 H new ATOM 0 HE2 LYS A 66 -3.639 7.818 3.824 1.00 3.19 H new ATOM 0 HE3 LYS A 66 -2.832 8.913 4.929 1.00 3.19 H new ATOM 0 HZ1 LYS A 66 -2.365 9.477 2.638 1.00 3.67 H new ATOM 0 HZ2 LYS A 66 -0.937 8.994 3.420 1.00 3.67 H new ATOM 0 HZ3 LYS A 66 -1.719 7.933 2.350 1.00 3.67 H new ATOM 994 N ILE A 67 -5.376 7.922 8.057 1.00 2.95 N ATOM 995 CA ILE A 67 -6.840 8.014 7.798 1.00 3.22 C ATOM 996 C ILE A 67 -7.677 8.113 9.071 1.00 3.30 C ATOM 997 O ILE A 67 -8.807 8.648 8.984 1.00 3.93 O ATOM 998 CB ILE A 67 -7.351 6.850 6.912 1.00 3.31 C ATOM 999 CG1 ILE A 67 -6.840 5.485 7.407 1.00 2.82 C ATOM 1000 CG2 ILE A 67 -7.001 7.102 5.438 1.00 3.81 C ATOM 1001 CD1 ILE A 67 -7.639 4.290 6.878 1.00 2.69 C ATOM 1002 OXT ILE A 67 -7.198 7.689 10.147 1.00 3.51 O ATOM 0 H ILE A 67 -5.160 7.345 8.870 1.00 2.95 H new ATOM 0 HA ILE A 67 -6.971 8.949 7.253 1.00 3.22 H new ATOM 0 HB ILE A 67 -8.437 6.815 6.993 1.00 3.31 H new ATOM 0 HG12 ILE A 67 -5.797 5.371 7.112 1.00 2.82 H new ATOM 0 HG13 ILE A 67 -6.866 5.472 8.497 1.00 2.82 H new ATOM 0 HG21 ILE A 67 -7.367 6.275 4.830 1.00 3.81 H new ATOM 0 HG22 ILE A 67 -7.467 8.030 5.107 1.00 3.81 H new ATOM 0 HG23 ILE A 67 -5.919 7.181 5.329 1.00 3.81 H new ATOM 0 HD11 ILE A 67 -7.216 3.366 7.273 1.00 2.69 H new ATOM 0 HD12 ILE A 67 -8.678 4.378 7.195 1.00 2.69 H new ATOM 0 HD13 ILE A 67 -7.592 4.274 5.789 1.00 2.69 H new TER 1014 ILE A 67