USER MOD reduce.3.24.130724 H: found=0, std=0, add=539, rem=0, adj=25 USER MOD reduce.3.24.130724 removed 536 hydrogens (19 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 NoAdj-H: P 4 M3L H2 : P 4 M3L N : P 3 THR C :(H bumps) USER MOD NoAdj-H: P 4 M3L H : P 4 M3L N : P 3 THR C :(H bumps) USER MOD Set 1.1: A 74 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.13) USER MOD Set 1.2: A 78 ASN : amide:sc= -0.668 K(o=-0.67,f=-2.1!) USER MOD Set 2.1: A 66 LYS NZ :NH3+ 150:sc= -0.0609 (180deg=-0.639) USER MOD Set 2.2: A 68 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 29 CYS SG : rot -125:sc= -38! USER MOD Set 3.2: A 31 CYS SG : rot 83:sc= -39.2! USER MOD Set 3.3: A 56 CYS SG : rot -104:sc= -40.4! USER MOD Set 4.1: A 42 CYS SG : rot -101:sc= -61.5! USER MOD Set 4.2: A 73 CYS SG : rot -151:sc= -49.9! USER MOD Set 5.1: A 33 ASN : amide:sc= -10.1! C(o=-29!,f=-23!) USER MOD Set 5.2: A 36 TYR OH : rot 180:sc= -1.12! USER MOD Set 5.3: A 39 MET CE :methyl 156:sc= -5.88! (180deg=-4.09!) USER MOD Set 5.4: A 53 HIS : no HE2:sc= -11.8! C(o=-29!,f=-27!) USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 107:sc= -0.346! USER MOD Single : A 44 ASN : amide:sc= -18.5! C(o=-18!,f=-17!) USER MOD Single : A 54 TYR OH : rot 62:sc= 1.2 USER MOD Single : A 60 LYS NZ :NH3+ -113:sc= -0.811 (180deg=-2.93!) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-0.51) USER MOD Single : A 64 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.416) USER MOD Single : A 70 SER OG : rot -3:sc= 1.06 USER MOD Single : A 71 LYS NZ :NH3+ -170:sc= -0.599 (180deg=-0.92) USER MOD Single : A 79 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 81 SER OG : rot -120:sc= -0.142 USER MOD Single : A 82 LYS NZ :NH3+ -155:sc= -0.0959 (180deg=-0.781) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ -157:sc= -1.09 (180deg=-1.61) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD Single : P 5 GLN : amide:sc= -1.52 X(o=-1.5,f=-1.4) USER MOD Single : P 6 THR OG1 : rot 180:sc= -0.511 USER MOD Single : P 9 LYS NZ :NH3+ 159:sc= -0.242 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.097 16.844 3.610 1.00 25.00 N ATOM 2 CA GLN A 24 -5.804 17.118 2.993 1.00 25.00 C ATOM 3 C GLN A 24 -5.586 16.175 1.816 1.00 25.00 C ATOM 4 O GLN A 24 -6.032 15.027 1.839 1.00 25.00 O ATOM 5 CB GLN A 24 -4.686 16.952 4.025 1.00 50.00 C ATOM 6 CG GLN A 24 -4.866 17.995 5.136 1.00 50.00 C ATOM 7 CD GLN A 24 -3.810 17.808 6.224 1.00 50.00 C ATOM 8 OE1 GLN A 24 -3.087 16.811 6.229 1.00 50.00 O ATOM 9 NE2 GLN A 24 -3.679 18.715 7.153 1.00 50.00 N ATOM 0 HA GLN A 24 -5.790 18.145 2.628 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -4.710 15.947 4.446 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -3.714 17.075 3.548 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -4.790 18.998 4.716 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -5.862 17.905 5.569 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -4.278 19.540 7.148 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -2.977 18.599 7.884 1.00 50.00 H new ATOM 18 N GLU A 25 -4.917 16.673 0.779 1.00 50.00 N ATOM 19 CA GLU A 25 -4.670 15.871 -0.413 1.00 50.00 C ATOM 20 C GLU A 25 -3.177 15.625 -0.612 1.00 50.00 C ATOM 21 O GLU A 25 -2.405 16.558 -0.828 1.00 50.00 O ATOM 22 CB GLU A 25 -5.261 16.583 -1.633 1.00 50.00 C ATOM 23 CG GLU A 25 -6.790 16.463 -1.595 1.00 50.00 C ATOM 24 CD GLU A 25 -7.418 17.075 -2.850 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.685 17.625 -3.659 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.628 16.987 -2.982 1.00 50.00 O ATOM 0 H GLU A 25 -4.540 17.620 0.741 1.00 50.00 H new ATOM 0 HA GLU A 25 -5.151 14.901 -0.289 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.967 17.632 -1.635 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.872 16.141 -2.551 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.074 15.414 -1.516 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -7.176 16.966 -0.708 1.00 50.00 H new ATOM 33 N GLU A 26 -2.787 14.353 -0.535 1.00 12.50 N ATOM 34 CA GLU A 26 -1.389 13.963 -0.706 1.00 12.50 C ATOM 35 C GLU A 26 -1.301 12.679 -1.530 1.00 12.50 C ATOM 36 O GLU A 26 -2.017 11.713 -1.261 1.00 12.50 O ATOM 37 CB GLU A 26 -0.739 13.731 0.667 1.00 12.50 C ATOM 38 CG GLU A 26 -0.683 15.045 1.457 1.00 12.50 C ATOM 39 CD GLU A 26 0.208 16.064 0.746 1.00 50.00 C ATOM 40 OE1 GLU A 26 1.259 15.673 0.262 1.00 50.00 O ATOM 41 OE2 GLU A 26 -0.173 17.222 0.700 1.00 50.00 O ATOM 0 H GLU A 26 -3.421 13.575 -0.355 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.863 14.763 -1.227 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.307 12.987 1.225 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.267 13.333 0.538 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -1.689 15.450 1.571 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -0.300 14.856 2.460 1.00 12.50 H new ATOM 48 N VAL A 27 -0.417 12.671 -2.528 1.00 12.50 N ATOM 49 CA VAL A 27 -0.241 11.491 -3.376 1.00 12.50 C ATOM 50 C VAL A 27 0.470 10.398 -2.588 1.00 12.50 C ATOM 51 O VAL A 27 1.238 10.693 -1.672 1.00 12.50 O ATOM 52 CB VAL A 27 0.568 11.864 -4.627 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.926 10.605 -5.428 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.270 12.797 -5.501 1.00 16.66 C ATOM 0 H VAL A 27 0.183 13.460 -2.768 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.217 11.121 -3.691 1.00 12.50 H new ATOM 0 HB VAL A 27 1.489 12.360 -4.321 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.499 10.887 -6.311 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.522 9.936 -4.807 1.00 16.66 H new ATOM 0 HG13 VAL A 27 0.012 10.097 -5.735 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.297 13.067 -6.392 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.190 12.291 -5.795 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.515 13.699 -4.940 1.00 16.66 H new ATOM 64 N TYR A 28 0.204 9.138 -2.931 1.00 12.50 N ATOM 65 CA TYR A 28 0.829 8.031 -2.217 1.00 12.50 C ATOM 66 C TYR A 28 1.158 6.864 -3.152 1.00 12.50 C ATOM 67 O TYR A 28 2.279 6.768 -3.657 1.00 12.50 O ATOM 68 CB TYR A 28 -0.099 7.556 -1.094 1.00 12.50 C ATOM 69 CG TYR A 28 -0.108 8.566 0.030 1.00 12.50 C ATOM 70 CD1 TYR A 28 1.022 8.724 0.843 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.250 9.343 0.261 1.00 12.50 C ATOM 72 CE1 TYR A 28 1.008 9.656 1.888 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.262 10.274 1.304 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.134 10.431 2.118 1.00 12.50 C ATOM 75 OH TYR A 28 -0.149 11.350 3.147 1.00 12.50 O ATOM 0 H TYR A 28 -0.427 8.864 -3.684 1.00 12.50 H new ATOM 0 HA TYR A 28 1.768 8.390 -1.796 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.109 7.419 -1.479 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.234 6.587 -0.721 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.904 8.127 0.664 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.121 9.223 -0.366 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.878 9.777 2.516 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.143 10.873 1.482 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.017 11.804 3.167 1.00 12.50 H new ATOM 85 N CYS A 29 0.189 5.967 -3.359 1.00 12.50 N ATOM 86 CA CYS A 29 0.403 4.796 -4.216 1.00 12.50 C ATOM 87 C CYS A 29 0.855 5.202 -5.616 1.00 12.50 C ATOM 88 O CYS A 29 0.642 6.340 -6.041 1.00 12.50 O ATOM 89 CB CYS A 29 -0.880 3.945 -4.281 1.00 12.50 C ATOM 90 SG CYS A 29 -1.799 4.227 -5.842 1.00 12.50 S ATOM 0 H CYS A 29 -0.743 6.028 -2.949 1.00 12.50 H new ATOM 0 HA CYS A 29 1.201 4.197 -3.777 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.622 2.889 -4.196 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.520 4.186 -3.433 1.00 12.50 H new ATOM 0 HG CYS A 29 -3.020 4.581 -5.569 1.00 12.50 H new ATOM 95 N PHE A 30 1.493 4.262 -6.321 1.00 12.50 N ATOM 96 CA PHE A 30 1.990 4.520 -7.674 1.00 12.50 C ATOM 97 C PHE A 30 0.901 5.137 -8.542 1.00 12.50 C ATOM 98 O PHE A 30 1.170 5.657 -9.623 1.00 12.50 O ATOM 99 CB PHE A 30 2.496 3.220 -8.309 1.00 16.66 C ATOM 100 CG PHE A 30 1.333 2.296 -8.605 1.00 16.66 C ATOM 101 CD1 PHE A 30 0.874 1.410 -7.621 1.00 16.66 C ATOM 102 CD2 PHE A 30 0.723 2.317 -9.866 1.00 16.66 C ATOM 103 CE1 PHE A 30 -0.195 0.550 -7.898 1.00 50.00 C ATOM 104 CE2 PHE A 30 -0.345 1.456 -10.142 1.00 50.00 C ATOM 105 CZ PHE A 30 -0.804 0.572 -9.158 1.00 50.00 C ATOM 0 H PHE A 30 1.676 3.319 -5.978 1.00 12.50 H new ATOM 0 HA PHE A 30 2.817 5.227 -7.605 1.00 12.50 H new ATOM 0 HB2 PHE A 30 3.037 3.442 -9.229 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.199 2.728 -7.637 1.00 16.66 H new ATOM 0 HD1 PHE A 30 1.345 1.391 -6.649 1.00 16.66 H new ATOM 0 HD2 PHE A 30 1.077 2.998 -10.626 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -0.550 -0.131 -7.139 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -0.815 1.473 -11.114 1.00 50.00 H new ATOM 0 HZ PHE A 30 -1.628 -0.093 -9.371 1.00 50.00 H new ATOM 115 N CYS A 31 -0.322 5.087 -8.039 1.00 12.50 N ATOM 116 CA CYS A 31 -1.463 5.657 -8.737 1.00 12.50 C ATOM 117 C CYS A 31 -1.184 7.123 -9.060 1.00 12.50 C ATOM 118 O CYS A 31 -1.820 7.711 -9.934 1.00 12.50 O ATOM 119 CB CYS A 31 -2.712 5.535 -7.861 1.00 12.50 C ATOM 120 SG CYS A 31 -2.369 4.399 -6.466 1.00 12.50 S ATOM 0 H CYS A 31 -0.551 4.655 -7.144 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.631 5.116 -9.668 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.002 6.515 -7.483 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.549 5.161 -8.451 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.761 5.048 -5.517 1.00 12.50 H new ATOM 125 N ARG A 32 -0.203 7.691 -8.350 1.00 12.50 N ATOM 126 CA ARG A 32 0.204 9.081 -8.559 1.00 12.50 C ATOM 127 C ARG A 32 -0.912 10.058 -8.188 1.00 12.50 C ATOM 128 O ARG A 32 -0.796 11.262 -8.425 1.00 12.50 O ATOM 129 CB ARG A 32 0.609 9.298 -10.025 1.00 12.50 C ATOM 130 CG ARG A 32 2.018 8.733 -10.267 1.00 12.50 C ATOM 131 CD ARG A 32 2.439 8.988 -11.718 1.00 50.00 C ATOM 132 NE ARG A 32 2.677 10.413 -11.940 1.00 50.00 N ATOM 133 CZ ARG A 32 2.425 10.980 -13.119 1.00 50.00 C ATOM 134 NH1 ARG A 32 1.981 10.257 -14.113 1.00 50.00 N ATOM 135 NH2 ARG A 32 2.624 12.260 -13.283 1.00 50.00 N ATOM 0 H ARG A 32 0.324 7.206 -7.624 1.00 12.50 H new ATOM 0 HA ARG A 32 1.056 9.275 -7.908 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.107 8.809 -10.685 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.588 10.361 -10.264 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.729 9.200 -9.585 1.00 12.50 H new ATOM 0 HG3 ARG A 32 2.031 7.663 -10.058 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.343 8.423 -11.945 1.00 50.00 H new ATOM 0 HD3 ARG A 32 1.663 8.633 -12.396 1.00 50.00 H new ATOM 0 HE ARG A 32 3.043 10.984 -11.178 1.00 50.00 H new ATOM 0 HH11 ARG A 32 1.827 9.257 -13.987 1.00 50.00 H new ATOM 0 HH12 ARG A 32 1.789 10.693 -15.015 1.00 50.00 H new ATOM 0 HH21 ARG A 32 2.972 12.825 -12.509 1.00 50.00 H new ATOM 0 HH22 ARG A 32 2.431 12.695 -14.185 1.00 50.00 H new ATOM 149 N ASN A 33 -1.982 9.542 -7.598 1.00 12.50 N ATOM 150 CA ASN A 33 -3.092 10.389 -7.198 1.00 12.50 C ATOM 151 C ASN A 33 -3.149 10.476 -5.683 1.00 12.50 C ATOM 152 O ASN A 33 -2.361 9.838 -4.985 1.00 12.50 O ATOM 153 CB ASN A 33 -4.407 9.851 -7.762 1.00 12.50 C ATOM 154 CG ASN A 33 -4.484 8.347 -7.555 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.538 7.591 -8.522 1.00 50.00 O ATOM 156 ND2 ASN A 33 -4.500 7.868 -6.343 1.00 50.00 N ATOM 0 H ASN A 33 -2.103 8.551 -7.388 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.940 11.390 -7.601 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.249 10.338 -7.270 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.479 10.085 -8.824 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.558 6.861 -6.193 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.455 8.500 -5.544 1.00 50.00 H new ATOM 163 N VAL A 34 -4.051 11.304 -5.188 1.00 12.50 N ATOM 164 CA VAL A 34 -4.181 11.528 -3.757 1.00 12.50 C ATOM 165 C VAL A 34 -4.897 10.389 -3.033 1.00 12.50 C ATOM 166 O VAL A 34 -5.635 9.604 -3.630 1.00 12.50 O ATOM 167 CB VAL A 34 -4.930 12.841 -3.539 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.452 12.912 -2.107 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.975 14.010 -3.800 1.00 12.50 C ATOM 0 H VAL A 34 -4.708 11.836 -5.758 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.178 11.574 -3.333 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.776 12.896 -4.224 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.985 13.851 -1.960 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -6.130 12.078 -1.925 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.615 12.857 -1.411 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.502 14.952 -3.647 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.131 13.951 -3.113 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.612 13.961 -4.826 1.00 12.50 H new ATOM 179 N SER A 35 -4.662 10.335 -1.720 1.00 12.50 N ATOM 180 CA SER A 35 -5.266 9.331 -0.858 1.00 12.50 C ATOM 181 C SER A 35 -6.779 9.516 -0.816 1.00 12.50 C ATOM 182 O SER A 35 -7.280 10.415 -0.143 1.00 12.50 O ATOM 183 CB SER A 35 -4.695 9.469 0.558 1.00 12.50 C ATOM 184 OG SER A 35 -5.710 9.172 1.514 1.00 12.50 O ATOM 0 H SER A 35 -4.048 10.987 -1.231 1.00 12.50 H new ATOM 0 HA SER A 35 -5.041 8.340 -1.252 1.00 12.50 H new ATOM 0 HB2 SER A 35 -3.850 8.793 0.688 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.320 10.481 0.713 1.00 12.50 H new ATOM 0 HG SER A 35 -5.529 8.300 1.923 1.00 12.50 H new ATOM 190 N TYR A 36 -7.504 8.662 -1.531 1.00 12.50 N ATOM 191 CA TYR A 36 -8.958 8.757 -1.548 1.00 12.50 C ATOM 192 C TYR A 36 -9.516 8.647 -0.126 1.00 12.50 C ATOM 193 O TYR A 36 -10.197 9.551 0.361 1.00 12.50 O ATOM 194 CB TYR A 36 -9.572 7.646 -2.410 1.00 12.50 C ATOM 195 CG TYR A 36 -8.646 7.252 -3.541 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.267 8.192 -4.506 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.186 5.933 -3.633 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.430 7.813 -5.563 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.345 5.553 -4.685 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.968 6.492 -5.652 1.00 12.50 C ATOM 201 OH TYR A 36 -6.152 6.110 -6.698 1.00 12.50 O ATOM 0 H TYR A 36 -7.116 7.908 -2.098 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.220 9.726 -1.974 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -9.782 6.775 -1.789 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.525 7.984 -2.818 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.620 9.210 -4.436 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -8.481 5.207 -2.890 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -7.140 8.538 -6.309 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -6.987 4.536 -4.751 1.00 12.50 H new ATOM 0 HH TYR A 36 -5.924 5.161 -6.605 1.00 12.50 H new ATOM 211 N GLY A 37 -9.229 7.526 0.527 1.00 16.66 N ATOM 212 CA GLY A 37 -9.711 7.294 1.886 1.00 16.66 C ATOM 213 C GLY A 37 -9.253 5.930 2.399 1.00 16.66 C ATOM 214 O GLY A 37 -8.539 5.842 3.398 1.00 16.66 O ATOM 0 H GLY A 37 -8.668 6.767 0.141 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.342 8.079 2.546 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -10.800 7.348 1.905 1.00 16.66 H new ATOM 218 N PRO A 38 -9.642 4.879 1.719 1.00 12.50 N ATOM 219 CA PRO A 38 -9.263 3.481 2.083 1.00 12.50 C ATOM 220 C PRO A 38 -7.797 3.225 1.747 1.00 12.50 C ATOM 221 O PRO A 38 -7.439 3.113 0.576 1.00 12.50 O ATOM 222 CB PRO A 38 -10.196 2.621 1.227 1.00 50.00 C ATOM 223 CG PRO A 38 -10.556 3.468 0.053 1.00 50.00 C ATOM 224 CD PRO A 38 -10.487 4.921 0.518 1.00 50.00 C ATOM 0 HA PRO A 38 -9.364 3.266 3.147 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.702 1.702 0.911 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -11.084 2.329 1.787 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.868 3.294 -0.774 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.556 3.225 -0.307 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.056 5.564 -0.249 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.478 5.314 0.743 1.00 50.00 H new ATOM 232 N MET A 39 -6.940 3.184 2.772 1.00 12.50 N ATOM 233 CA MET A 39 -5.508 2.998 2.536 1.00 12.50 C ATOM 234 C MET A 39 -4.822 2.145 3.601 1.00 12.50 C ATOM 235 O MET A 39 -5.430 1.709 4.579 1.00 12.50 O ATOM 236 CB MET A 39 -4.814 4.360 2.503 1.00 12.50 C ATOM 237 CG MET A 39 -5.628 5.340 1.657 1.00 12.50 C ATOM 238 SD MET A 39 -4.683 6.856 1.397 1.00 12.50 S ATOM 239 CE MET A 39 -3.141 6.107 0.809 1.00 12.50 C ATOM 0 H MET A 39 -7.206 3.275 3.752 1.00 12.50 H new ATOM 0 HA MET A 39 -5.422 2.475 1.583 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.704 4.746 3.516 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.811 4.256 2.090 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.877 4.887 0.697 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.570 5.569 2.155 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.592 6.830 0.206 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.532 5.810 1.663 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.370 5.230 0.204 1.00 12.50 H new ATOM 249 N VAL A 40 -3.525 1.938 3.372 1.00 12.50 N ATOM 250 CA VAL A 40 -2.671 1.159 4.261 1.00 12.50 C ATOM 251 C VAL A 40 -1.214 1.576 4.044 1.00 12.50 C ATOM 252 O VAL A 40 -0.914 2.288 3.088 1.00 12.50 O ATOM 253 CB VAL A 40 -2.830 -0.331 3.953 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.468 -0.581 2.485 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.905 -1.157 4.859 1.00 12.50 C ATOM 0 H VAL A 40 -3.036 2.310 2.558 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.956 1.341 5.297 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.862 -0.630 4.136 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.579 -1.641 2.258 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.131 -0.001 1.843 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.436 -0.278 2.308 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.025 -2.216 4.633 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.870 -0.864 4.686 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.163 -0.978 5.903 1.00 12.50 H new ATOM 265 N ALA A 41 -0.313 1.136 4.921 1.00 12.50 N ATOM 266 CA ALA A 41 1.102 1.485 4.790 1.00 12.50 C ATOM 267 C ALA A 41 1.949 0.245 4.502 1.00 12.50 C ATOM 268 O ALA A 41 1.700 -0.826 5.052 1.00 12.50 O ATOM 269 CB ALA A 41 1.593 2.149 6.078 1.00 50.00 C ATOM 0 H ALA A 41 -0.533 0.544 5.722 1.00 12.50 H new ATOM 0 HA ALA A 41 1.206 2.177 3.954 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.647 2.407 5.975 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.014 3.054 6.264 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.468 1.460 6.913 1.00 50.00 H new ATOM 275 N CYS A 42 2.955 0.401 3.633 1.00 12.50 N ATOM 276 CA CYS A 42 3.836 -0.715 3.280 1.00 12.50 C ATOM 277 C CYS A 42 4.513 -1.291 4.525 1.00 12.50 C ATOM 278 O CYS A 42 5.353 -0.641 5.148 1.00 12.50 O ATOM 279 CB CYS A 42 4.913 -0.257 2.277 1.00 12.50 C ATOM 280 SG CYS A 42 5.149 -1.573 0.962 1.00 12.50 S ATOM 0 H CYS A 42 3.177 1.280 3.166 1.00 12.50 H new ATOM 0 HA CYS A 42 3.223 -1.490 2.821 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.617 0.684 1.814 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.854 -0.075 2.796 1.00 12.50 H new ATOM 0 HG CYS A 42 6.216 -2.266 1.228 1.00 12.50 H new ATOM 285 N ASP A 43 4.140 -2.521 4.875 1.00 12.50 N ATOM 286 CA ASP A 43 4.715 -3.192 6.037 1.00 12.50 C ATOM 287 C ASP A 43 5.908 -4.038 5.601 1.00 12.50 C ATOM 288 O ASP A 43 6.123 -5.144 6.098 1.00 12.50 O ATOM 289 CB ASP A 43 3.648 -4.078 6.698 1.00 12.50 C ATOM 290 CG ASP A 43 3.508 -3.741 8.183 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.613 -2.573 8.526 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.290 -4.658 8.960 1.00 12.50 O ATOM 0 H ASP A 43 3.444 -3.071 4.371 1.00 12.50 H new ATOM 0 HA ASP A 43 5.055 -2.449 6.758 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.690 -3.938 6.197 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.918 -5.128 6.582 1.00 12.50 H new ATOM 297 N ASN A 44 6.671 -3.499 4.653 1.00 12.50 N ATOM 298 CA ASN A 44 7.840 -4.192 4.117 1.00 12.50 C ATOM 299 C ASN A 44 9.122 -3.414 4.427 1.00 12.50 C ATOM 300 O ASN A 44 9.161 -2.191 4.280 1.00 12.50 O ATOM 301 CB ASN A 44 7.669 -4.341 2.600 1.00 12.50 C ATOM 302 CG ASN A 44 8.974 -4.770 1.943 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.412 -5.903 2.106 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.612 -3.924 1.192 1.00 12.50 N ATOM 0 H ASN A 44 6.500 -2.582 4.239 1.00 12.50 H new ATOM 0 HA ASN A 44 7.923 -5.174 4.583 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.892 -5.076 2.389 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.337 -3.395 2.173 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.481 -4.202 0.735 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.244 -2.982 1.059 1.00 12.50 H new ATOM 311 N PRO A 45 10.166 -4.100 4.847 1.00 12.50 N ATOM 312 CA PRO A 45 11.479 -3.465 5.180 1.00 12.50 C ATOM 313 C PRO A 45 11.909 -2.428 4.138 1.00 12.50 C ATOM 314 O PRO A 45 12.683 -1.517 4.442 1.00 12.50 O ATOM 315 CB PRO A 45 12.448 -4.649 5.210 1.00 25.00 C ATOM 316 CG PRO A 45 11.615 -5.825 5.592 1.00 25.00 C ATOM 317 CD PRO A 45 10.206 -5.559 5.058 1.00 25.00 C ATOM 0 HA PRO A 45 11.440 -2.911 6.118 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.918 -4.798 4.238 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.250 -4.484 5.930 1.00 25.00 H new ATOM 0 HG2 PRO A 45 12.023 -6.742 5.167 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.601 -5.954 6.674 1.00 25.00 H new ATOM 0 HD2 PRO A 45 10.024 -6.100 4.130 1.00 25.00 H new ATOM 0 HD3 PRO A 45 9.444 -5.879 5.769 1.00 25.00 H new ATOM 325 N ALA A 46 11.390 -2.564 2.917 1.00 12.50 N ATOM 326 CA ALA A 46 11.709 -1.625 1.843 1.00 12.50 C ATOM 327 C ALA A 46 10.458 -0.824 1.471 1.00 12.50 C ATOM 328 O ALA A 46 10.200 0.220 2.068 1.00 12.50 O ATOM 329 CB ALA A 46 12.264 -2.370 0.621 1.00 50.00 C ATOM 0 H ALA A 46 10.750 -3.312 2.649 1.00 12.50 H new ATOM 0 HA ALA A 46 12.478 -0.935 2.190 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.495 -1.654 -0.168 1.00 50.00 H new ATOM 0 HB2 ALA A 46 13.171 -2.906 0.902 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.521 -3.080 0.259 1.00 50.00 H new ATOM 335 N CYS A 47 9.674 -1.326 0.504 1.00 12.50 N ATOM 336 CA CYS A 47 8.443 -0.649 0.090 1.00 12.50 C ATOM 337 C CYS A 47 8.736 0.828 -0.235 1.00 12.50 C ATOM 338 O CYS A 47 8.825 1.660 0.668 1.00 12.50 O ATOM 339 CB CYS A 47 7.409 -0.731 1.224 1.00 12.50 C ATOM 340 SG CYS A 47 6.014 -1.875 0.816 1.00 12.50 S ATOM 0 H CYS A 47 9.871 -2.191 0.000 1.00 12.50 H new ATOM 0 HA CYS A 47 8.049 -1.137 -0.801 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.899 -1.070 2.137 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.013 0.264 1.425 1.00 12.50 H new ATOM 345 N PRO A 48 8.894 1.161 -1.496 1.00 12.50 N ATOM 346 CA PRO A 48 9.200 2.555 -1.948 1.00 12.50 C ATOM 347 C PRO A 48 8.513 3.640 -1.106 1.00 12.50 C ATOM 348 O PRO A 48 9.088 4.705 -0.875 1.00 12.50 O ATOM 349 CB PRO A 48 8.693 2.553 -3.389 1.00 25.00 C ATOM 350 CG PRO A 48 8.931 1.157 -3.869 1.00 25.00 C ATOM 351 CD PRO A 48 8.805 0.240 -2.644 1.00 25.00 C ATOM 0 HA PRO A 48 10.258 2.798 -1.848 1.00 12.50 H new ATOM 0 HB2 PRO A 48 7.636 2.815 -3.438 1.00 25.00 H new ATOM 0 HB3 PRO A 48 9.230 3.279 -3.999 1.00 25.00 H new ATOM 0 HG2 PRO A 48 8.205 0.882 -4.634 1.00 25.00 H new ATOM 0 HG3 PRO A 48 9.919 1.066 -4.320 1.00 25.00 H new ATOM 0 HD2 PRO A 48 7.860 -0.303 -2.648 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.600 -0.505 -2.620 1.00 25.00 H new ATOM 359 N PHE A 49 7.298 3.360 -0.637 1.00 12.50 N ATOM 360 CA PHE A 49 6.561 4.314 0.193 1.00 12.50 C ATOM 361 C PHE A 49 5.987 3.597 1.413 1.00 12.50 C ATOM 362 O PHE A 49 6.239 2.409 1.609 1.00 12.50 O ATOM 363 CB PHE A 49 5.429 4.965 -0.610 1.00 50.00 C ATOM 364 CG PHE A 49 6.010 5.771 -1.746 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.411 7.095 -1.534 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.140 5.196 -3.017 1.00 50.00 C ATOM 367 CE1 PHE A 49 6.945 7.843 -2.589 1.00 50.00 C ATOM 368 CE2 PHE A 49 6.673 5.943 -4.072 1.00 50.00 C ATOM 369 CZ PHE A 49 7.075 7.267 -3.859 1.00 50.00 C ATOM 0 H PHE A 49 6.804 2.485 -0.816 1.00 12.50 H new ATOM 0 HA PHE A 49 7.246 5.096 0.521 1.00 12.50 H new ATOM 0 HB2 PHE A 49 4.759 4.198 -1.000 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.834 5.608 0.038 1.00 50.00 H new ATOM 0 HD1 PHE A 49 6.308 7.540 -0.555 1.00 50.00 H new ATOM 0 HD2 PHE A 49 5.828 4.175 -3.182 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.257 8.864 -2.424 1.00 50.00 H new ATOM 0 HE2 PHE A 49 6.775 5.499 -5.051 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.485 7.844 -4.674 1.00 50.00 H new ATOM 379 N GLU A 50 5.216 4.314 2.227 1.00 12.50 N ATOM 380 CA GLU A 50 4.618 3.710 3.417 1.00 12.50 C ATOM 381 C GLU A 50 3.156 4.131 3.556 1.00 12.50 C ATOM 382 O GLU A 50 2.641 4.280 4.661 1.00 12.50 O ATOM 383 CB GLU A 50 5.416 4.096 4.672 1.00 12.50 C ATOM 384 CG GLU A 50 6.485 3.027 4.934 1.00 12.50 C ATOM 385 CD GLU A 50 7.061 3.175 6.342 1.00 12.50 C ATOM 386 OE1 GLU A 50 7.208 4.301 6.791 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.354 2.157 6.947 1.00 12.50 O ATOM 0 H GLU A 50 4.992 5.300 2.089 1.00 12.50 H new ATOM 0 HA GLU A 50 4.651 2.626 3.309 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.884 5.071 4.535 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.750 4.180 5.530 1.00 12.50 H new ATOM 0 HG2 GLU A 50 6.051 2.034 4.816 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.284 3.116 4.197 1.00 12.50 H new ATOM 394 N TRP A 51 2.499 4.297 2.412 1.00 12.50 N ATOM 395 CA TRP A 51 1.089 4.676 2.365 1.00 12.50 C ATOM 396 C TRP A 51 0.544 4.385 0.968 1.00 12.50 C ATOM 397 O TRP A 51 1.070 4.883 -0.024 1.00 12.50 O ATOM 398 CB TRP A 51 0.912 6.162 2.701 1.00 12.50 C ATOM 399 CG TRP A 51 0.951 6.363 4.187 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.808 7.190 4.828 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.121 5.753 5.224 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.564 7.125 6.186 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.536 6.254 6.482 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.937 4.825 5.199 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -0.074 5.848 7.670 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.554 4.417 6.394 1.00 12.50 C ATOM 407 CH2 TRP A 51 -1.123 4.926 7.626 1.00 12.50 C ATOM 0 H TRP A 51 2.926 4.173 1.494 1.00 12.50 H new ATOM 0 HA TRP A 51 0.538 4.096 3.106 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.700 6.746 2.226 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.036 6.523 2.302 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.561 7.802 4.355 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.082 7.657 6.886 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.277 4.424 4.256 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.263 6.244 8.617 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.366 3.706 6.362 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.601 4.606 8.540 1.00 12.50 H new ATOM 418 N PHE A 52 -0.482 3.542 0.894 1.00 12.50 N ATOM 419 CA PHE A 52 -1.068 3.156 -0.392 1.00 12.50 C ATOM 420 C PHE A 52 -2.579 3.044 -0.262 1.00 12.50 C ATOM 421 O PHE A 52 -3.091 2.694 0.802 1.00 12.50 O ATOM 422 CB PHE A 52 -0.479 1.817 -0.855 1.00 12.50 C ATOM 423 CG PHE A 52 1.030 1.911 -0.852 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.717 2.045 0.360 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.741 1.887 -2.058 1.00 12.50 C ATOM 426 CE1 PHE A 52 3.107 2.155 0.368 1.00 12.50 C ATOM 427 CE2 PHE A 52 3.138 1.991 -2.048 1.00 12.50 C ATOM 428 CZ PHE A 52 3.819 2.126 -0.834 1.00 12.50 C ATOM 0 H PHE A 52 -0.926 3.112 1.706 1.00 12.50 H new ATOM 0 HA PHE A 52 -0.833 3.920 -1.133 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.807 1.014 -0.195 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -0.838 1.574 -1.855 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.170 2.063 1.291 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.213 1.788 -2.995 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.634 2.263 1.304 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.689 1.967 -2.977 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.896 2.208 -0.825 1.00 12.50 H new ATOM 438 N HIS A 53 -3.292 3.367 -1.339 1.00 12.50 N ATOM 439 CA HIS A 53 -4.747 3.328 -1.314 1.00 12.50 C ATOM 440 C HIS A 53 -5.272 1.980 -1.779 1.00 12.50 C ATOM 441 O HIS A 53 -4.632 1.286 -2.570 1.00 12.50 O ATOM 442 CB HIS A 53 -5.377 4.421 -2.204 1.00 12.50 C ATOM 443 CG HIS A 53 -4.408 5.531 -2.567 1.00 12.50 C ATOM 444 ND1 HIS A 53 -4.793 6.570 -3.400 1.00 12.50 N ATOM 445 CD2 HIS A 53 -3.088 5.786 -2.256 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.734 7.381 -3.561 1.00 12.50 C ATOM 447 NE2 HIS A 53 -2.672 6.949 -2.893 1.00 12.50 N ATOM 0 H HIS A 53 -2.888 3.656 -2.230 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.031 3.504 -0.276 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.753 3.963 -3.119 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.235 4.851 -1.687 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -5.716 6.696 -3.816 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -2.471 5.174 -1.614 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -3.746 8.278 -4.163 1.00 12.50 H new ATOM 456 N TYR A 54 -6.457 1.627 -1.290 1.00 12.50 N ATOM 457 CA TYR A 54 -7.091 0.370 -1.665 1.00 12.50 C ATOM 458 C TYR A 54 -7.527 0.442 -3.120 1.00 12.50 C ATOM 459 O TYR A 54 -7.449 -0.547 -3.849 1.00 12.50 O ATOM 460 CB TYR A 54 -8.287 0.087 -0.747 1.00 12.50 C ATOM 461 CG TYR A 54 -7.805 -0.127 0.677 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.438 -0.040 0.991 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.728 -0.418 1.688 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.004 -0.243 2.302 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.289 -0.619 3.003 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.929 -0.532 3.309 1.00 50.00 C ATOM 467 OH TYR A 54 -6.500 -0.735 4.605 1.00 50.00 O ATOM 0 H TYR A 54 -6.996 2.193 -0.635 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.380 -0.448 -1.551 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -8.989 0.921 -0.782 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.823 -0.796 -1.095 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.721 0.185 0.215 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.780 -0.488 1.454 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -4.952 -0.177 2.538 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.003 -0.842 3.782 1.00 12.50 H new ATOM 0 HH TYR A 54 -6.078 0.083 4.942 1.00 50.00 H new ATOM 477 N GLY A 55 -7.942 1.634 -3.550 1.00 12.50 N ATOM 478 CA GLY A 55 -8.335 1.839 -4.938 1.00 12.50 C ATOM 479 C GLY A 55 -7.088 1.745 -5.807 1.00 12.50 C ATOM 480 O GLY A 55 -7.147 1.366 -6.981 1.00 12.50 O ATOM 0 H GLY A 55 -8.013 2.463 -2.961 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.066 1.089 -5.240 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.809 2.813 -5.058 1.00 12.50 H new ATOM 484 N CYS A 56 -5.954 2.069 -5.188 1.00 12.50 N ATOM 485 CA CYS A 56 -4.659 2.005 -5.849 1.00 12.50 C ATOM 486 C CYS A 56 -4.247 0.545 -5.987 1.00 12.50 C ATOM 487 O CYS A 56 -3.850 0.091 -7.061 1.00 12.50 O ATOM 488 CB CYS A 56 -3.617 2.741 -4.993 1.00 12.50 C ATOM 489 SG CYS A 56 -2.685 3.958 -5.992 1.00 12.50 S ATOM 0 H CYS A 56 -5.911 2.382 -4.218 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.722 2.470 -6.833 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.114 3.249 -4.166 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.927 2.020 -4.555 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.501 3.490 -6.253 1.00 12.50 H new ATOM 494 N VAL A 57 -4.351 -0.183 -4.874 1.00 12.50 N ATOM 495 CA VAL A 57 -3.988 -1.593 -4.844 1.00 12.50 C ATOM 496 C VAL A 57 -5.227 -2.481 -4.946 1.00 12.50 C ATOM 497 O VAL A 57 -6.121 -2.230 -5.757 1.00 12.50 O ATOM 498 CB VAL A 57 -3.246 -1.897 -3.542 1.00 12.50 C ATOM 499 CG1 VAL A 57 -2.028 -0.984 -3.414 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.188 -1.668 -2.358 1.00 12.50 C ATOM 0 H VAL A 57 -4.684 0.185 -3.983 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.345 -1.803 -5.699 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.913 -2.935 -3.549 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.503 -1.205 -2.484 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.358 -1.151 -4.257 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.352 0.057 -3.409 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.662 -1.884 -1.428 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.522 -0.630 -2.354 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -5.052 -2.327 -2.448 1.00 12.50 H new ATOM 510 N GLY A 58 -5.270 -3.529 -4.115 1.00 12.50 N ATOM 511 CA GLY A 58 -6.399 -4.452 -4.118 1.00 12.50 C ATOM 512 C GLY A 58 -6.645 -5.065 -2.738 1.00 12.50 C ATOM 513 O GLY A 58 -5.945 -5.995 -2.333 1.00 12.50 O ATOM 0 H GLY A 58 -4.540 -3.754 -3.439 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.296 -3.926 -4.446 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.214 -5.248 -4.840 1.00 12.50 H new ATOM 517 N LEU A 59 -7.664 -4.554 -2.036 1.00 12.50 N ATOM 518 CA LEU A 59 -8.035 -5.068 -0.709 1.00 12.50 C ATOM 519 C LEU A 59 -9.148 -4.229 -0.077 1.00 12.50 C ATOM 520 O LEU A 59 -9.587 -3.223 -0.638 1.00 12.50 O ATOM 521 CB LEU A 59 -6.837 -5.137 0.266 1.00 12.50 C ATOM 522 CG LEU A 59 -5.817 -3.995 0.066 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.461 -2.734 -0.508 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.207 -3.635 1.423 1.00 12.50 C ATOM 0 H LEU A 59 -8.248 -3.784 -2.364 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.392 -6.084 -0.877 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.209 -5.106 1.290 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.330 -6.093 0.140 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.064 -4.348 -0.639 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.702 -1.961 -0.630 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.906 -2.961 -1.477 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.235 -2.379 0.172 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.484 -2.829 1.295 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -5.996 -3.311 2.102 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.706 -4.509 1.840 1.00 12.50 H new ATOM 536 N LYS A 60 -9.597 -4.670 1.100 1.00 12.50 N ATOM 537 CA LYS A 60 -10.660 -3.984 1.834 1.00 12.50 C ATOM 538 C LYS A 60 -10.359 -4.002 3.327 1.00 12.50 C ATOM 539 O LYS A 60 -10.284 -5.070 3.939 1.00 12.50 O ATOM 540 CB LYS A 60 -12.000 -4.679 1.585 1.00 50.00 C ATOM 541 CG LYS A 60 -12.314 -4.667 0.086 1.00 50.00 C ATOM 542 CD LYS A 60 -13.746 -5.159 -0.150 1.00 50.00 C ATOM 543 CE LYS A 60 -13.840 -6.659 0.151 1.00 50.00 C ATOM 544 NZ LYS A 60 -14.119 -6.862 1.600 1.00 50.00 N ATOM 0 H LYS A 60 -9.238 -5.503 1.566 1.00 12.50 H new ATOM 0 HA LYS A 60 -10.714 -2.952 1.486 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -11.962 -5.705 1.951 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -12.792 -4.173 2.137 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.196 -3.659 -0.311 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.609 -5.304 -0.447 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.438 -4.608 0.486 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -14.040 -4.967 -1.182 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -14.630 -7.112 -0.449 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -12.908 -7.154 -0.123 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -13.297 -7.311 2.052 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -14.303 -5.943 2.050 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -14.952 -7.475 1.711 1.00 50.00 H new ATOM 558 N GLN A 61 -10.184 -2.815 3.905 1.00 12.50 N ATOM 559 CA GLN A 61 -9.883 -2.693 5.332 1.00 12.50 C ATOM 560 C GLN A 61 -8.612 -3.461 5.691 1.00 12.50 C ATOM 561 O GLN A 61 -8.258 -3.578 6.866 1.00 12.50 O ATOM 562 CB GLN A 61 -11.052 -3.223 6.169 1.00 25.00 C ATOM 563 CG GLN A 61 -12.307 -2.393 5.896 1.00 25.00 C ATOM 564 CD GLN A 61 -13.482 -2.946 6.697 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.662 -4.162 6.779 1.00 50.00 O ATOM 566 NE2 GLN A 61 -14.294 -2.123 7.300 1.00 50.00 N ATOM 0 H GLN A 61 -10.245 -1.926 3.409 1.00 12.50 H new ATOM 0 HA GLN A 61 -9.728 -1.637 5.552 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.238 -4.270 5.928 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -10.801 -3.180 7.229 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.130 -1.352 6.166 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -12.541 -2.411 4.832 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -14.144 -1.116 7.231 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.079 -2.486 7.840 1.00 50.00 H new ATOM 575 N ALA A 62 -7.936 -3.989 4.666 1.00 12.50 N ATOM 576 CA ALA A 62 -6.710 -4.761 4.860 1.00 12.50 C ATOM 577 C ALA A 62 -7.006 -6.030 5.663 1.00 12.50 C ATOM 578 O ALA A 62 -7.654 -5.972 6.709 1.00 12.50 O ATOM 579 CB ALA A 62 -5.653 -3.917 5.583 1.00 50.00 C ATOM 0 H ALA A 62 -8.220 -3.894 3.691 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.321 -5.044 3.882 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -4.747 -4.507 5.719 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -5.424 -3.033 4.988 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.036 -3.610 6.556 1.00 50.00 H new ATOM 585 N PRO A 63 -6.552 -7.170 5.196 1.00 16.66 N ATOM 586 CA PRO A 63 -6.782 -8.473 5.887 1.00 16.66 C ATOM 587 C PRO A 63 -6.589 -8.370 7.400 1.00 16.66 C ATOM 588 O PRO A 63 -5.854 -7.509 7.882 1.00 16.66 O ATOM 589 CB PRO A 63 -5.727 -9.390 5.269 1.00 16.66 C ATOM 590 CG PRO A 63 -5.491 -8.851 3.898 1.00 16.66 C ATOM 591 CD PRO A 63 -5.777 -7.347 3.954 1.00 16.66 C ATOM 0 HA PRO A 63 -7.803 -8.831 5.758 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -4.809 -9.385 5.857 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.076 -10.422 5.231 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.465 -9.037 3.582 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -6.142 -9.341 3.174 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.854 -6.767 3.975 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.342 -7.017 3.082 1.00 16.66 H new ATOM 599 N LYS A 64 -7.255 -9.255 8.138 1.00 25.00 N ATOM 600 CA LYS A 64 -7.154 -9.258 9.596 1.00 25.00 C ATOM 601 C LYS A 64 -5.715 -9.533 10.032 1.00 25.00 C ATOM 602 O LYS A 64 -5.354 -10.668 10.345 1.00 25.00 O ATOM 603 CB LYS A 64 -8.090 -10.324 10.187 1.00 25.00 C ATOM 604 CG LYS A 64 -9.505 -10.158 9.617 1.00 25.00 C ATOM 605 CD LYS A 64 -10.052 -8.770 9.970 1.00 25.00 C ATOM 606 CE LYS A 64 -11.584 -8.786 9.918 1.00 25.00 C ATOM 607 NZ LYS A 64 -12.038 -9.463 8.668 1.00 25.00 N ATOM 0 H LYS A 64 -7.867 -9.975 7.754 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.451 -8.276 9.965 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.711 -11.320 9.956 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -8.114 -10.236 11.273 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -9.488 -10.287 8.535 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -10.161 -10.930 10.019 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.716 -8.479 10.965 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -9.663 -8.028 9.273 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -11.982 -9.306 10.790 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -11.969 -7.767 9.952 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -13.035 -9.227 8.488 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -11.456 -9.142 7.868 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -11.940 -10.493 8.776 1.00 25.00 H new ATOM 621 N GLY A 65 -4.898 -8.481 10.045 1.00 25.00 N ATOM 622 CA GLY A 65 -3.498 -8.609 10.440 1.00 25.00 C ATOM 623 C GLY A 65 -2.654 -7.492 9.836 1.00 25.00 C ATOM 624 O GLY A 65 -2.461 -6.446 10.455 1.00 25.00 O ATOM 0 H GLY A 65 -5.180 -7.535 9.788 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -3.419 -8.582 11.527 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -3.112 -9.576 10.117 1.00 25.00 H new ATOM 628 N LYS A 66 -2.146 -7.723 8.627 1.00 12.50 N ATOM 629 CA LYS A 66 -1.317 -6.726 7.960 1.00 12.50 C ATOM 630 C LYS A 66 -1.356 -6.898 6.444 1.00 12.50 C ATOM 631 O LYS A 66 -1.413 -8.018 5.933 1.00 12.50 O ATOM 632 CB LYS A 66 0.129 -6.845 8.451 1.00 12.50 C ATOM 633 CG LYS A 66 0.682 -8.233 8.100 1.00 12.50 C ATOM 634 CD LYS A 66 2.118 -8.367 8.615 1.00 12.50 C ATOM 635 CE LYS A 66 2.592 -9.810 8.428 1.00 12.50 C ATOM 636 NZ LYS A 66 2.366 -10.225 7.014 1.00 12.50 N ATOM 0 H LYS A 66 -2.292 -8.581 8.096 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.712 -5.740 8.203 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.744 -6.071 7.992 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.171 -6.688 9.529 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.054 -9.007 8.542 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.658 -8.381 7.020 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.775 -7.684 8.076 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.166 -8.090 9.668 1.00 12.50 H new ATOM 0 HE2 LYS A 66 3.650 -9.893 8.678 1.00 12.50 H new ATOM 0 HE3 LYS A 66 2.052 -10.473 9.104 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.084 -10.925 6.739 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 1.419 -10.646 6.923 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 2.436 -9.394 6.393 1.00 12.50 H new ATOM 650 N TRP A 67 -1.307 -5.773 5.737 1.00 99.99 N ATOM 651 CA TRP A 67 -1.314 -5.780 4.281 1.00 99.99 C ATOM 652 C TRP A 67 0.013 -5.235 3.771 1.00 99.99 C ATOM 653 O TRP A 67 0.780 -4.640 4.530 1.00 99.99 O ATOM 654 CB TRP A 67 -2.481 -4.928 3.768 1.00 99.99 C ATOM 655 CG TRP A 67 -2.287 -4.571 2.325 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.677 -3.450 1.887 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.694 -5.305 1.134 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.699 -3.436 0.507 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.306 -4.562 -0.006 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.357 -6.527 0.932 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.564 -5.013 -1.298 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.619 -6.986 -0.370 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.222 -6.230 -1.483 1.00 99.99 C ATOM 0 H TRP A 67 -1.262 -4.842 6.152 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.442 -6.799 3.915 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.416 -5.474 3.889 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.563 -4.019 4.364 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.242 -2.687 2.515 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.313 -2.684 -0.064 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.667 -7.117 1.782 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.257 -4.425 -2.151 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -4.129 -7.927 -0.515 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.425 -6.589 -2.481 1.00 99.99 H new ATOM 674 N TYR A 68 0.283 -5.443 2.490 1.00 99.99 N ATOM 675 CA TYR A 68 1.522 -4.969 1.900 1.00 99.99 C ATOM 676 C TYR A 68 1.245 -3.894 0.869 1.00 99.99 C ATOM 677 O TYR A 68 0.492 -4.102 -0.078 1.00 99.99 O ATOM 678 CB TYR A 68 2.273 -6.132 1.277 1.00 99.99 C ATOM 679 CG TYR A 68 3.110 -6.775 2.356 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.325 -6.191 2.740 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.667 -7.945 2.984 1.00 99.99 C ATOM 682 CE1 TYR A 68 5.094 -6.779 3.749 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.438 -8.532 3.994 1.00 99.99 C ATOM 684 CZ TYR A 68 4.653 -7.949 4.375 1.00 99.99 C ATOM 685 OH TYR A 68 5.412 -8.527 5.372 1.00 99.99 O ATOM 0 H TYR A 68 -0.336 -5.934 1.845 1.00 99.99 H new ATOM 0 HA TYR A 68 2.141 -4.531 2.683 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.575 -6.854 0.854 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.905 -5.784 0.460 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.667 -5.288 2.257 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.730 -8.395 2.689 1.00 99.99 H new ATOM 0 HE1 TYR A 68 6.030 -6.329 4.045 1.00 99.99 H new ATOM 0 HE2 TYR A 68 3.096 -9.434 4.479 1.00 99.99 H new ATOM 0 HH TYR A 68 4.961 -9.333 5.701 1.00 99.99 H new ATOM 695 N CYS A 69 1.855 -2.743 1.099 1.00 99.99 N ATOM 696 CA CYS A 69 1.701 -1.568 0.249 1.00 99.99 C ATOM 697 C CYS A 69 1.328 -1.894 -1.198 1.00 99.99 C ATOM 698 O CYS A 69 0.579 -1.144 -1.822 1.00 99.99 O ATOM 699 CB CYS A 69 2.986 -0.745 0.274 1.00 99.99 C ATOM 700 SG CYS A 69 4.451 -1.795 0.660 1.00 99.99 S ATOM 0 H CYS A 69 2.480 -2.594 1.891 1.00 99.99 H new ATOM 0 HA CYS A 69 0.867 -0.999 0.660 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.128 -0.261 -0.692 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.898 0.047 1.018 1.00 99.99 H new ATOM 705 N SER A 70 1.846 -2.993 -1.732 1.00 99.99 N ATOM 706 CA SER A 70 1.546 -3.370 -3.110 1.00 99.99 C ATOM 707 C SER A 70 1.842 -4.845 -3.336 1.00 99.99 C ATOM 708 O SER A 70 2.514 -5.483 -2.525 1.00 99.99 O ATOM 709 CB SER A 70 2.385 -2.532 -4.076 1.00 99.99 C ATOM 710 OG SER A 70 1.903 -1.194 -4.077 1.00 99.99 O ATOM 0 H SER A 70 2.469 -3.633 -1.240 1.00 99.99 H new ATOM 0 HA SER A 70 0.487 -3.188 -3.293 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.433 -2.553 -3.778 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.331 -2.951 -5.081 1.00 99.99 H new ATOM 0 HG SER A 70 1.120 -1.128 -3.492 1.00 99.99 H new ATOM 716 N LYS A 71 1.346 -5.378 -4.451 1.00 99.99 N ATOM 717 CA LYS A 71 1.577 -6.778 -4.784 1.00 99.99 C ATOM 718 C LYS A 71 3.062 -7.095 -4.662 1.00 99.99 C ATOM 719 O LYS A 71 3.449 -8.233 -4.392 1.00 99.99 O ATOM 720 CB LYS A 71 1.100 -7.064 -6.207 1.00 99.99 C ATOM 721 CG LYS A 71 -0.394 -6.746 -6.324 1.00 99.99 C ATOM 722 CD LYS A 71 -0.923 -7.274 -7.661 1.00 99.99 C ATOM 723 CE LYS A 71 -2.353 -6.771 -7.908 1.00 99.99 C ATOM 724 NZ LYS A 71 -2.951 -6.268 -6.636 1.00 99.99 N ATOM 0 H LYS A 71 0.787 -4.865 -5.132 1.00 99.99 H new ATOM 0 HA LYS A 71 1.017 -7.406 -4.092 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.666 -6.463 -6.918 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.280 -8.109 -6.458 1.00 99.99 H new ATOM 0 HG2 LYS A 71 -0.940 -7.202 -5.498 1.00 99.99 H new ATOM 0 HG3 LYS A 71 -0.555 -5.670 -6.256 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -0.271 -6.948 -8.471 1.00 99.99 H new ATOM 0 HD3 LYS A 71 -0.909 -8.364 -7.660 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -2.343 -5.975 -8.653 1.00 99.99 H new ATOM 0 HE3 LYS A 71 -2.965 -7.577 -8.312 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -3.966 -6.090 -6.776 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -2.824 -6.979 -5.888 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -2.480 -5.384 -6.357 1.00 99.99 H new ATOM 738 N ASP A 72 3.886 -6.063 -4.845 1.00 99.99 N ATOM 739 CA ASP A 72 5.331 -6.208 -4.739 1.00 99.99 C ATOM 740 C ASP A 72 5.767 -5.977 -3.297 1.00 99.99 C ATOM 741 O ASP A 72 6.472 -6.800 -2.720 1.00 99.99 O ATOM 742 CB ASP A 72 6.030 -5.200 -5.657 1.00 99.99 C ATOM 743 CG ASP A 72 5.643 -5.440 -7.118 1.00 99.99 C ATOM 744 OD1 ASP A 72 5.105 -6.498 -7.409 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.893 -4.562 -7.926 1.00 99.99 O ATOM 0 H ASP A 72 3.573 -5.118 -5.067 1.00 99.99 H new ATOM 0 HA ASP A 72 5.609 -7.217 -5.043 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.758 -4.186 -5.365 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.111 -5.285 -5.543 1.00 99.99 H new ATOM 750 N CYS A 73 5.320 -4.856 -2.722 1.00 12.50 N ATOM 751 CA CYS A 73 5.639 -4.509 -1.331 1.00 12.50 C ATOM 752 C CYS A 73 5.696 -5.788 -0.476 1.00 12.50 C ATOM 753 O CYS A 73 6.537 -5.913 0.412 1.00 12.50 O ATOM 754 CB CYS A 73 4.555 -3.543 -0.812 1.00 12.50 C ATOM 755 SG CYS A 73 5.245 -2.198 0.281 1.00 12.50 S ATOM 0 H CYS A 73 4.734 -4.171 -3.199 1.00 12.50 H new ATOM 0 HA CYS A 73 6.613 -4.023 -1.270 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.044 -3.088 -1.661 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.807 -4.109 -0.256 1.00 12.50 H new ATOM 0 HG CYS A 73 4.338 -1.825 1.135 1.00 12.50 H new ATOM 760 N LYS A 74 4.817 -6.754 -0.783 1.00 12.50 N ATOM 761 CA LYS A 74 4.798 -8.033 -0.065 1.00 12.50 C ATOM 762 C LYS A 74 5.943 -8.919 -0.542 1.00 12.50 C ATOM 763 O LYS A 74 6.787 -9.344 0.247 1.00 12.50 O ATOM 764 CB LYS A 74 3.474 -8.768 -0.312 1.00 16.66 C ATOM 765 CG LYS A 74 3.430 -10.047 0.534 1.00 16.66 C ATOM 766 CD LYS A 74 2.018 -10.639 0.495 1.00 50.00 C ATOM 767 CE LYS A 74 1.900 -11.760 1.532 1.00 50.00 C ATOM 768 NZ LYS A 74 2.803 -12.885 1.158 1.00 50.00 N ATOM 0 H LYS A 74 4.115 -6.673 -1.519 1.00 12.50 H new ATOM 0 HA LYS A 74 4.907 -7.825 0.999 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.634 -8.122 -0.056 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.375 -9.015 -1.369 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.150 -10.772 0.154 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.714 -9.825 1.563 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.282 -9.862 0.700 1.00 50.00 H new ATOM 0 HD3 LYS A 74 1.803 -11.027 -0.501 1.00 50.00 H new ATOM 0 HE2 LYS A 74 2.162 -11.383 2.521 1.00 50.00 H new ATOM 0 HE3 LYS A 74 0.869 -12.111 1.587 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 2.600 -13.708 1.761 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 2.647 -13.139 0.162 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 3.793 -12.595 1.291 1.00 50.00 H new ATOM 782 N GLU A 75 5.956 -9.194 -1.846 1.00 12.50 N ATOM 783 CA GLU A 75 6.993 -10.028 -2.444 1.00 12.50 C ATOM 784 C GLU A 75 8.377 -9.483 -2.102 1.00 12.50 C ATOM 785 O GLU A 75 9.342 -10.241 -1.984 1.00 12.50 O ATOM 786 CB GLU A 75 6.807 -10.067 -3.966 1.00 50.00 C ATOM 787 CG GLU A 75 7.298 -11.410 -4.522 1.00 50.00 C ATOM 788 CD GLU A 75 6.503 -12.562 -3.908 1.00 50.00 C ATOM 789 OE1 GLU A 75 5.289 -12.554 -4.033 1.00 50.00 O ATOM 790 OE2 GLU A 75 7.120 -13.435 -3.322 1.00 50.00 O ATOM 0 H GLU A 75 5.259 -8.850 -2.507 1.00 12.50 H new ATOM 0 HA GLU A 75 6.909 -11.038 -2.043 1.00 12.50 H new ATOM 0 HB2 GLU A 75 5.756 -9.924 -4.216 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.359 -9.249 -4.429 1.00 50.00 H new ATOM 0 HG2 GLU A 75 7.191 -11.423 -5.607 1.00 50.00 H new ATOM 0 HG3 GLU A 75 8.359 -11.535 -4.305 1.00 50.00 H new ATOM 797 N ILE A 76 8.462 -8.165 -1.931 1.00 16.66 N ATOM 798 CA ILE A 76 9.725 -7.522 -1.588 1.00 16.66 C ATOM 799 C ILE A 76 10.147 -7.926 -0.178 1.00 16.66 C ATOM 800 O ILE A 76 11.338 -8.033 0.119 1.00 16.66 O ATOM 801 CB ILE A 76 9.574 -5.996 -1.677 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.212 -5.601 -3.117 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.891 -5.319 -1.286 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.641 -4.178 -3.142 1.00 50.00 C ATOM 0 H ILE A 76 7.673 -7.525 -2.024 1.00 16.66 H new ATOM 0 HA ILE A 76 10.493 -7.843 -2.292 1.00 16.66 H new ATOM 0 HB ILE A 76 8.786 -5.675 -0.996 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.096 -5.658 -3.752 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.482 -6.302 -3.523 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.777 -4.237 -1.351 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.153 -5.595 -0.265 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.681 -5.642 -1.963 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.387 -3.906 -4.166 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.745 -4.134 -2.522 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.384 -3.481 -2.755 1.00 50.00 H new ATOM 816 N ALA A 77 9.156 -8.160 0.682 1.00 50.00 N ATOM 817 CA ALA A 77 9.419 -8.564 2.059 1.00 50.00 C ATOM 818 C ALA A 77 9.852 -10.024 2.107 1.00 50.00 C ATOM 819 O ALA A 77 10.636 -10.422 2.969 1.00 50.00 O ATOM 820 CB ALA A 77 8.162 -8.363 2.914 1.00 50.00 C ATOM 0 H ALA A 77 8.167 -8.076 0.448 1.00 50.00 H new ATOM 0 HA ALA A 77 10.223 -7.946 2.458 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.368 -8.667 3.940 1.00 50.00 H new ATOM 0 HB2 ALA A 77 7.875 -7.312 2.898 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.348 -8.967 2.513 1.00 50.00 H new ATOM 826 N ASN A 78 9.346 -10.816 1.164 1.00 50.00 N ATOM 827 CA ASN A 78 9.697 -12.229 1.094 1.00 50.00 C ATOM 828 C ASN A 78 11.143 -12.379 0.626 1.00 50.00 C ATOM 829 O ASN A 78 11.811 -13.363 0.945 1.00 50.00 O ATOM 830 CB ASN A 78 8.750 -12.957 0.135 1.00 50.00 C ATOM 831 CG ASN A 78 7.303 -12.761 0.585 1.00 50.00 C ATOM 832 OD1 ASN A 78 6.422 -12.521 -0.241 1.00 50.00 O ATOM 833 ND2 ASN A 78 7.004 -12.852 1.853 1.00 50.00 N ATOM 0 H ASN A 78 8.696 -10.504 0.443 1.00 50.00 H new ATOM 0 HA ASN A 78 9.599 -12.673 2.085 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.880 -12.575 -0.878 1.00 50.00 H new ATOM 0 HB3 ASN A 78 8.991 -14.020 0.109 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.040 -12.724 2.160 1.00 50.00 H new ATOM 0 HD22 ASN A 78 7.735 -13.051 2.536 1.00 50.00 H new ATOM 840 N GLN A 79 11.616 -11.375 -0.115 1.00 25.00 N ATOM 841 CA GLN A 79 12.990 -11.355 -0.621 1.00 25.00 C ATOM 842 C GLN A 79 13.306 -12.583 -1.473 1.00 25.00 C ATOM 843 O GLN A 79 13.582 -13.662 -0.945 1.00 25.00 O ATOM 844 CB GLN A 79 13.977 -11.275 0.550 1.00 25.00 C ATOM 845 CG GLN A 79 13.712 -10.001 1.361 1.00 25.00 C ATOM 846 CD GLN A 79 14.632 -9.947 2.578 1.00 50.00 C ATOM 847 OE1 GLN A 79 15.203 -10.964 2.976 1.00 50.00 O ATOM 848 NE2 GLN A 79 14.811 -8.813 3.198 1.00 50.00 N ATOM 0 H GLN A 79 11.063 -10.560 -0.379 1.00 25.00 H new ATOM 0 HA GLN A 79 13.091 -10.474 -1.255 1.00 25.00 H new ATOM 0 HB2 GLN A 79 13.872 -12.153 1.188 1.00 25.00 H new ATOM 0 HB3 GLN A 79 15.001 -11.274 0.176 1.00 25.00 H new ATOM 0 HG2 GLN A 79 13.873 -9.123 0.735 1.00 25.00 H new ATOM 0 HG3 GLN A 79 12.671 -9.976 1.682 1.00 25.00 H new ATOM 0 HE21 GLN A 79 14.338 -7.971 2.868 1.00 50.00 H new ATOM 0 HE22 GLN A 79 15.424 -8.768 4.012 1.00 50.00 H new ATOM 857 N ARG A 80 13.284 -12.397 -2.794 1.00 25.00 N ATOM 858 CA ARG A 80 13.588 -13.473 -3.742 1.00 25.00 C ATOM 859 C ARG A 80 12.965 -14.801 -3.310 1.00 25.00 C ATOM 860 O ARG A 80 13.578 -15.576 -2.572 1.00 25.00 O ATOM 861 CB ARG A 80 15.107 -13.637 -3.872 1.00 50.00 C ATOM 862 CG ARG A 80 15.714 -12.350 -4.441 1.00 50.00 C ATOM 863 CD ARG A 80 17.225 -12.525 -4.606 1.00 50.00 C ATOM 864 NE ARG A 80 17.853 -11.240 -4.897 1.00 50.00 N ATOM 865 CZ ARG A 80 19.167 -11.139 -5.085 1.00 50.00 C ATOM 866 NH1 ARG A 80 19.924 -12.201 -5.012 1.00 50.00 N ATOM 867 NH2 ARG A 80 19.700 -9.976 -5.342 1.00 50.00 N ATOM 0 H ARG A 80 13.057 -11.506 -3.235 1.00 25.00 H new ATOM 0 HA ARG A 80 13.159 -13.198 -4.705 1.00 25.00 H new ATOM 0 HB2 ARG A 80 15.544 -13.858 -2.898 1.00 50.00 H new ATOM 0 HB3 ARG A 80 15.338 -14.480 -4.524 1.00 50.00 H new ATOM 0 HG2 ARG A 80 15.258 -12.115 -5.403 1.00 50.00 H new ATOM 0 HG3 ARG A 80 15.505 -11.512 -3.776 1.00 50.00 H new ATOM 0 HD2 ARG A 80 17.651 -12.948 -3.696 1.00 50.00 H new ATOM 0 HD3 ARG A 80 17.431 -13.229 -5.412 1.00 50.00 H new ATOM 0 HE ARG A 80 17.274 -10.403 -4.958 1.00 50.00 H new ATOM 0 HH11 ARG A 80 19.509 -13.111 -4.811 1.00 50.00 H new ATOM 0 HH12 ARG A 80 20.931 -12.121 -5.156 1.00 50.00 H new ATOM 0 HH21 ARG A 80 19.110 -9.146 -5.399 1.00 50.00 H new ATOM 0 HH22 ARG A 80 20.707 -9.897 -5.486 1.00 50.00 H new ATOM 881 N SER A 81 11.752 -15.062 -3.787 1.00 25.00 N ATOM 882 CA SER A 81 11.057 -16.302 -3.455 1.00 25.00 C ATOM 883 C SER A 81 10.296 -16.829 -4.667 1.00 25.00 C ATOM 884 O SER A 81 9.768 -16.051 -5.465 1.00 25.00 O ATOM 885 CB SER A 81 10.084 -16.064 -2.298 1.00 50.00 C ATOM 886 OG SER A 81 9.015 -15.243 -2.745 1.00 50.00 O ATOM 0 H SER A 81 11.232 -14.436 -4.401 1.00 25.00 H new ATOM 0 HA SER A 81 11.798 -17.044 -3.156 1.00 25.00 H new ATOM 0 HB2 SER A 81 9.698 -17.015 -1.931 1.00 50.00 H new ATOM 0 HB3 SER A 81 10.601 -15.587 -1.465 1.00 50.00 H new ATOM 0 HG SER A 81 8.991 -14.420 -2.214 1.00 50.00 H new ATOM 892 N LYS A 82 10.248 -18.152 -4.800 1.00 50.00 N ATOM 893 CA LYS A 82 9.552 -18.781 -5.920 1.00 50.00 C ATOM 894 C LYS A 82 8.072 -18.403 -5.919 1.00 50.00 C ATOM 895 O LYS A 82 7.422 -18.403 -6.965 1.00 50.00 O ATOM 896 CB LYS A 82 9.693 -20.304 -5.834 1.00 50.00 C ATOM 897 CG LYS A 82 11.157 -20.695 -6.062 1.00 50.00 C ATOM 898 CD LYS A 82 11.273 -22.219 -6.177 1.00 50.00 C ATOM 899 CE LYS A 82 12.750 -22.625 -6.206 1.00 50.00 C ATOM 900 NZ LYS A 82 13.512 -21.690 -7.083 1.00 50.00 N ATOM 0 H LYS A 82 10.681 -18.807 -4.149 1.00 50.00 H new ATOM 0 HA LYS A 82 10.003 -18.425 -6.847 1.00 50.00 H new ATOM 0 HB2 LYS A 82 9.359 -20.656 -4.858 1.00 50.00 H new ATOM 0 HB3 LYS A 82 9.057 -20.781 -6.580 1.00 50.00 H new ATOM 0 HG2 LYS A 82 11.532 -20.223 -6.970 1.00 50.00 H new ATOM 0 HG3 LYS A 82 11.772 -20.335 -5.237 1.00 50.00 H new ATOM 0 HD2 LYS A 82 10.772 -22.696 -5.335 1.00 50.00 H new ATOM 0 HD3 LYS A 82 10.773 -22.564 -7.082 1.00 50.00 H new ATOM 0 HE2 LYS A 82 13.161 -22.609 -5.197 1.00 50.00 H new ATOM 0 HE3 LYS A 82 12.849 -23.646 -6.574 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 14.363 -22.168 -7.443 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 12.914 -21.398 -7.882 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 13.792 -20.851 -6.536 1.00 50.00 H new ATOM 914 N SER A 83 7.550 -18.080 -4.737 1.00 50.00 N ATOM 915 CA SER A 83 6.148 -17.698 -4.605 1.00 50.00 C ATOM 916 C SER A 83 5.836 -16.482 -5.477 1.00 50.00 C ATOM 917 O SER A 83 6.496 -15.470 -5.306 1.00 0.00 O ATOM 918 CB SER A 83 5.830 -17.376 -3.143 1.00 50.00 C ATOM 919 OG SER A 83 5.859 -18.576 -2.382 1.00 50.00 O ATOM 0 H SER A 83 8.075 -18.075 -3.862 1.00 50.00 H new ATOM 0 HA SER A 83 5.531 -18.534 -4.936 1.00 50.00 H new ATOM 0 HB2 SER A 83 6.555 -16.664 -2.749 1.00 50.00 H new ATOM 0 HB3 SER A 83 4.849 -16.907 -3.067 1.00 50.00 H new ATOM 0 HG SER A 83 5.657 -18.374 -1.445 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.350 -3.886 9.644 1.00 0.00 N ATOM 927 CA ALA P 1 0.281 -2.709 8.980 1.00 0.00 C ATOM 928 C ALA P 1 -0.495 -1.444 9.335 1.00 0.00 C ATOM 929 O ALA P 1 -1.722 -1.468 9.432 1.00 0.00 O ATOM 930 CB ALA P 1 0.268 -2.917 7.462 1.00 0.00 C ATOM 0 H1 ALA P 1 0.351 -4.648 9.739 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.692 -3.611 10.587 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.150 -4.221 9.070 1.00 0.00 H new ATOM 0 HA ALA P 1 1.310 -2.604 9.323 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.729 -2.058 6.973 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.827 -3.819 7.214 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -0.761 -3.022 7.118 1.00 0.00 H new ATOM 938 N ARG P 2 0.226 -0.334 9.511 1.00 0.00 N ATOM 939 CA ARG P 2 -0.417 0.942 9.834 1.00 0.00 C ATOM 940 C ARG P 2 -1.354 1.319 8.693 1.00 0.00 C ATOM 941 O ARG P 2 -0.911 1.485 7.556 1.00 0.00 O ATOM 942 CB ARG P 2 0.630 2.054 10.032 1.00 0.00 C ATOM 943 CG ARG P 2 2.017 1.453 10.316 1.00 0.00 C ATOM 944 CD ARG P 2 2.781 1.272 8.998 1.00 0.00 C ATOM 945 NE ARG P 2 4.154 0.838 9.256 1.00 0.00 N ATOM 946 CZ ARG P 2 5.182 1.687 9.199 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.985 2.952 8.941 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.393 1.250 9.409 1.00 0.00 N ATOM 0 H ARG P 2 1.242 -0.292 9.437 1.00 0.00 H new ATOM 0 HA ARG P 2 -0.975 0.833 10.764 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.675 2.680 9.141 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.331 2.698 10.859 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.577 2.106 10.986 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.912 0.493 10.821 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.272 0.537 8.374 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.788 2.210 8.443 1.00 0.00 H new ATOM 0 HE ARG P 2 4.330 -0.140 9.486 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.039 3.299 8.781 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.777 3.593 8.900 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.551 0.264 9.616 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.182 1.895 9.367 1.00 0.00 H new ATOM 962 N THR P 3 -2.653 1.415 8.980 1.00 0.00 N ATOM 963 CA THR P 3 -3.616 1.727 7.929 1.00 0.00 C ATOM 964 C THR P 3 -4.489 2.934 8.247 1.00 0.00 C ATOM 965 O THR P 3 -4.757 3.256 9.406 1.00 0.00 O ATOM 966 CB THR P 3 -4.534 0.523 7.684 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.403 0.365 8.797 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.704 -0.750 7.500 1.00 0.00 C ATOM 0 H THR P 3 -3.054 1.284 9.909 1.00 0.00 H new ATOM 0 HA THR P 3 -3.027 1.965 7.043 1.00 0.00 H new ATOM 0 HB THR P 3 -5.116 0.697 6.779 1.00 0.00 H new ATOM 0 HG1 THR P 3 -5.993 -0.402 8.645 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.369 -1.596 7.327 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.039 -0.630 6.645 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.112 -0.931 8.397 1.00 0.00 H new HETATM 976 N M3L P 4 -4.966 3.547 7.172 1.00 0.00 N HETATM 977 CA M3L P 4 -5.871 4.684 7.239 1.00 0.00 C HETATM 978 CB M3L P 4 -5.105 6.013 7.010 1.00 0.00 C HETATM 979 CG M3L P 4 -5.440 6.628 5.638 1.00 0.00 C HETATM 980 CD M3L P 4 -5.093 8.126 5.606 1.00 0.00 C HETATM 981 CE M3L P 4 -3.631 8.372 6.030 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.743 8.510 4.826 1.00 0.00 N HETATM 983 C M3L P 4 -6.940 4.443 6.177 1.00 0.00 C HETATM 984 O M3L P 4 -6.641 4.430 4.983 1.00 0.00 O HETATM 985 CM1 M3L P 4 -3.189 9.659 3.971 1.00 0.00 C HETATM 986 CM2 M3L P 4 -2.784 7.248 4.029 1.00 0.00 C HETATM 987 CM3 M3L P 4 -1.342 8.756 5.282 1.00 0.00 C HETATM 0 HM33 M3L P 4 -1.307 9.672 5.872 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -1.006 7.918 5.893 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -0.690 8.858 4.415 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -2.435 6.418 4.644 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -3.807 7.055 3.705 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -2.140 7.348 3.156 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -4.213 9.488 3.637 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -3.145 10.582 4.550 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -2.534 9.743 3.104 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -4.887 6.106 4.857 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -6.500 6.492 5.423 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.571 9.275 6.637 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -3.284 7.546 6.651 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -5.253 8.517 4.601 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -5.763 8.671 6.271 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.359 6.721 7.799 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -4.032 5.832 7.077 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.331 4.775 8.223 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.169 4.181 6.611 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.233 3.876 5.660 1.00 0.00 C ATOM 1009 C GLN P 5 -10.423 4.823 5.788 1.00 0.00 C ATOM 1010 O GLN P 5 -10.558 5.551 6.772 1.00 0.00 O ATOM 1011 CB GLN P 5 -9.699 2.427 5.853 1.00 0.00 C ATOM 1012 CG GLN P 5 -10.490 2.299 7.161 1.00 0.00 C ATOM 1013 CD GLN P 5 -11.988 2.368 6.875 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -12.571 1.403 6.382 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -12.647 3.458 7.155 1.00 0.00 N ATOM 0 H GLN P 5 -8.449 4.173 7.592 1.00 0.00 H new ATOM 0 HA GLN P 5 -8.821 4.009 4.660 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -10.321 2.121 5.011 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -8.838 1.759 5.873 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -10.248 1.356 7.651 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -10.205 3.097 7.847 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -12.162 4.257 7.564 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -13.648 3.512 6.965 1.00 0.00 H new ATOM 1024 N THR P 6 -11.286 4.788 4.771 1.00 0.00 N ATOM 1025 CA THR P 6 -12.482 5.626 4.738 1.00 0.00 C ATOM 1026 C THR P 6 -13.514 5.026 3.781 1.00 0.00 C ATOM 1027 O THR P 6 -14.265 5.752 3.128 1.00 0.00 O ATOM 1028 CB THR P 6 -12.127 7.047 4.279 1.00 0.00 C ATOM 1029 OG1 THR P 6 -10.840 7.404 4.767 1.00 0.00 O ATOM 1030 CG2 THR P 6 -13.168 8.038 4.808 1.00 0.00 C ATOM 0 H THR P 6 -11.176 4.184 3.956 1.00 0.00 H new ATOM 0 HA THR P 6 -12.901 5.671 5.743 1.00 0.00 H new ATOM 0 HB THR P 6 -12.120 7.078 3.189 1.00 0.00 H new ATOM 0 HG1 THR P 6 -10.618 8.311 4.470 1.00 0.00 H new ATOM 0 HG21 THR P 6 -12.911 9.045 4.479 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.153 7.771 4.424 1.00 0.00 H new ATOM 0 HG23 THR P 6 -13.182 8.004 5.897 1.00 0.00 H new ATOM 1038 N ALA P 7 -13.538 3.694 3.703 1.00 0.00 N ATOM 1039 CA ALA P 7 -14.476 2.995 2.820 1.00 0.00 C ATOM 1040 C ALA P 7 -14.196 3.328 1.354 1.00 0.00 C ATOM 1041 O ALA P 7 -13.357 4.174 1.051 1.00 0.00 O ATOM 1042 CB ALA P 7 -15.916 3.376 3.170 1.00 0.00 C ATOM 0 H ALA P 7 -12.923 3.080 4.237 1.00 0.00 H new ATOM 0 HA ALA P 7 -14.342 1.923 2.965 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -16.603 2.850 2.507 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -16.125 3.098 4.203 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -16.047 4.451 3.050 1.00 0.00 H new ATOM 1048 N ARG P 8 -14.905 2.651 0.448 1.00 0.00 N ATOM 1049 CA ARG P 8 -14.724 2.877 -0.987 1.00 0.00 C ATOM 1050 C ARG P 8 -16.049 3.247 -1.652 1.00 0.00 C ATOM 1051 O ARG P 8 -17.110 2.758 -1.261 1.00 0.00 O ATOM 1052 CB ARG P 8 -14.164 1.612 -1.642 1.00 0.00 C ATOM 1053 CG ARG P 8 -13.420 1.984 -2.929 1.00 0.00 C ATOM 1054 CD ARG P 8 -13.269 0.747 -3.820 1.00 0.00 C ATOM 1055 NE ARG P 8 -12.896 -0.419 -3.019 1.00 0.00 N ATOM 1056 CZ ARG P 8 -13.788 -1.347 -2.674 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -15.038 -1.236 -3.040 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -13.413 -2.373 -1.963 1.00 0.00 N ATOM 0 H ARG P 8 -15.605 1.947 0.681 1.00 0.00 H new ATOM 0 HA ARG P 8 -14.025 3.703 -1.118 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -13.489 1.103 -0.954 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -14.974 0.918 -1.866 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -13.965 2.763 -3.462 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -12.438 2.391 -2.687 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -14.205 0.552 -4.343 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -12.511 0.930 -4.581 1.00 0.00 H new ATOM 0 HE ARG P 8 -11.928 -0.524 -2.717 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -15.338 -0.434 -3.594 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -15.714 -1.951 -2.771 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -12.439 -2.464 -1.672 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -14.093 -3.085 -1.697 1.00 0.00 H new ATOM 1072 N LYS P 9 -15.974 4.110 -2.666 1.00 0.00 N ATOM 1073 CA LYS P 9 -17.167 4.540 -3.392 1.00 0.00 C ATOM 1074 C LYS P 9 -17.582 3.490 -4.425 1.00 0.00 C ATOM 1075 O LYS P 9 -18.709 3.555 -4.886 1.00 0.00 O ATOM 1076 CB LYS P 9 -16.903 5.879 -4.094 1.00 0.00 C ATOM 1077 CG LYS P 9 -15.768 5.717 -5.115 1.00 0.00 C ATOM 1078 CD LYS P 9 -15.513 7.053 -5.825 1.00 0.00 C ATOM 1079 CE LYS P 9 -15.029 8.102 -4.816 1.00 0.00 C ATOM 1080 NZ LYS P 9 -13.990 7.505 -3.929 1.00 0.00 N ATOM 0 H LYS P 9 -15.103 4.523 -3.001 1.00 0.00 H new ATOM 0 HA LYS P 9 -17.978 4.662 -2.674 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -17.808 6.222 -4.595 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -16.638 6.639 -3.359 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -14.860 5.382 -4.613 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -16.030 4.951 -5.845 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -14.768 6.920 -6.609 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -16.427 7.397 -6.309 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -14.620 8.965 -5.342 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -15.868 8.461 -4.219 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -13.420 8.263 -3.503 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -14.451 6.954 -3.177 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -13.374 6.881 -4.488 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.290 -1.103 -0.354 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -3.045 5.033 -5.404 1.00 12.50 ZN