USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 244 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -124:sc= 0.109 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0.0115 USER MOD Single : A 28 SER OG : rot 180:sc= 0.803 USER MOD Single : A 30 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 45 N LYS A 3 -12.158 -4.893 1.065 1.00 0.00 N ATOM 46 CA LYS A 3 -12.521 -3.746 0.175 1.00 0.00 C ATOM 47 C LYS A 3 -11.499 -2.582 0.350 1.00 0.00 C ATOM 48 O LYS A 3 -11.671 -1.722 1.218 1.00 0.00 O ATOM 49 CB LYS A 3 -14.006 -3.281 0.255 1.00 0.00 C ATOM 50 CG LYS A 3 -15.036 -4.313 -0.256 1.00 0.00 C ATOM 51 CD LYS A 3 -16.495 -3.829 -0.117 1.00 0.00 C ATOM 52 CE LYS A 3 -17.561 -4.826 -0.613 1.00 0.00 C ATOM 53 NZ LYS A 3 -17.590 -4.968 -2.082 1.00 0.00 N ATOM 0 HA LYS A 3 -12.447 -4.121 -0.846 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.240 -3.037 1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.116 -2.363 -0.322 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.831 -4.535 -1.303 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.914 -5.244 0.297 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -16.689 -3.604 0.932 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.607 -2.896 -0.669 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -17.373 -5.801 -0.164 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -18.542 -4.500 -0.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -18.327 -5.651 -2.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.798 -4.046 -2.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -16.665 -5.307 -2.416 1.00 0.00 H new ATOM 66 N CYS A 4 -10.419 -2.624 -0.458 1.00 0.00 N ATOM 67 CA CYS A 4 -9.202 -1.768 -0.344 1.00 0.00 C ATOM 68 C CYS A 4 -8.504 -1.635 1.058 1.00 0.00 C ATOM 69 O CYS A 4 -9.020 -2.072 2.090 1.00 0.00 O ATOM 70 CB CYS A 4 -9.459 -0.425 -1.030 1.00 0.00 C ATOM 71 SG CYS A 4 -10.698 0.565 -0.172 1.00 0.00 S ATOM 0 H CYS A 4 -10.361 -3.277 -1.240 1.00 0.00 H new ATOM 0 HA CYS A 4 -8.428 -2.326 -0.871 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -8.526 0.135 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -9.786 -0.601 -2.055 1.00 0.00 H new ATOM 76 N ILE A 5 -7.300 -1.025 1.062 1.00 0.00 N ATOM 77 CA ILE A 5 -6.478 -0.774 2.267 1.00 0.00 C ATOM 78 C ILE A 5 -6.675 0.735 2.607 1.00 0.00 C ATOM 79 O ILE A 5 -6.147 1.605 1.905 1.00 0.00 O ATOM 80 CB ILE A 5 -4.977 -1.095 1.950 1.00 0.00 C ATOM 81 CG1 ILE A 5 -4.664 -2.526 1.418 1.00 0.00 C ATOM 82 CG2 ILE A 5 -4.055 -0.700 3.108 1.00 0.00 C ATOM 83 CD1 ILE A 5 -4.447 -3.657 2.413 1.00 0.00 C ATOM 0 H ILE A 5 -6.861 -0.685 0.207 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.769 -1.401 3.110 1.00 0.00 H new ATOM 0 HB ILE A 5 -4.761 -0.460 1.091 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -5.484 -2.819 0.762 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.769 -2.458 0.799 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.023 -0.939 2.849 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -4.144 0.370 3.295 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -4.341 -1.250 4.005 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -4.241 -4.581 1.874 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.602 -3.417 3.058 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -5.343 -3.784 3.021 1.00 0.00 H new ATOM 95 N ALA A 6 -7.401 1.041 3.690 1.00 0.00 N ATOM 96 CA ALA A 6 -7.617 2.446 4.130 1.00 0.00 C ATOM 97 C ALA A 6 -6.614 2.811 5.256 1.00 0.00 C ATOM 98 O ALA A 6 -6.955 2.906 6.440 1.00 0.00 O ATOM 99 CB ALA A 6 -9.099 2.616 4.492 1.00 0.00 C ATOM 0 H ALA A 6 -7.852 0.344 4.283 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.409 3.161 3.334 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -9.279 3.641 4.818 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.714 2.400 3.619 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.358 1.929 5.297 1.00 0.00 H new ATOM 105 N LYS A 7 -5.350 2.978 4.829 1.00 0.00 N ATOM 106 CA LYS A 7 -4.174 3.152 5.710 1.00 0.00 C ATOM 107 C LYS A 7 -2.974 3.392 4.758 1.00 0.00 C ATOM 108 O LYS A 7 -2.631 2.547 3.921 1.00 0.00 O ATOM 109 CB LYS A 7 -3.919 1.911 6.622 1.00 0.00 C ATOM 110 CG LYS A 7 -2.667 1.964 7.528 1.00 0.00 C ATOM 111 CD LYS A 7 -2.499 0.699 8.391 1.00 0.00 C ATOM 112 CE LYS A 7 -1.147 0.663 9.126 1.00 0.00 C ATOM 113 NZ LYS A 7 -0.993 -0.575 9.909 1.00 0.00 N ATOM 0 H LYS A 7 -5.108 2.997 3.838 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.331 3.984 6.396 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.793 1.769 7.257 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.842 1.030 5.985 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.781 2.095 6.907 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.732 2.836 8.179 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.307 0.651 9.121 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.588 -0.184 7.758 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.336 0.741 8.402 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.068 1.526 9.787 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.072 -0.568 10.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -1.754 -0.636 10.615 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.044 -1.396 9.273 1.00 0.00 H new ATOM 126 N ASP A 8 -2.281 4.523 4.963 1.00 0.00 N ATOM 127 CA ASP A 8 -0.986 4.817 4.354 1.00 0.00 C ATOM 128 C ASP A 8 0.095 3.976 5.087 1.00 0.00 C ATOM 129 O ASP A 8 0.193 4.004 6.319 1.00 0.00 O ATOM 130 CB ASP A 8 -0.760 6.324 4.599 1.00 0.00 C ATOM 131 CG ASP A 8 -1.640 7.307 3.803 1.00 0.00 C ATOM 132 OD1 ASP A 8 -1.396 7.658 2.650 1.00 0.00 O ATOM 133 OD2 ASP A 8 -2.720 7.738 4.530 1.00 0.00 O ATOM 0 H ASP A 8 -2.617 5.270 5.570 1.00 0.00 H new ATOM 0 HA ASP A 8 -0.941 4.580 3.291 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.910 6.520 5.661 1.00 0.00 H new ATOM 0 HB3 ASP A 8 0.283 6.549 4.378 1.00 0.00 H new ATOM 139 N TYR A 9 0.897 3.237 4.308 1.00 0.00 N ATOM 140 CA TYR A 9 1.838 2.203 4.799 1.00 0.00 C ATOM 141 C TYR A 9 1.129 0.866 5.251 1.00 0.00 C ATOM 142 O TYR A 9 1.603 0.159 6.150 1.00 0.00 O ATOM 143 CB TYR A 9 2.881 2.626 5.878 1.00 0.00 C ATOM 144 CG TYR A 9 3.659 3.943 5.750 1.00 0.00 C ATOM 145 CD1 TYR A 9 4.895 3.969 5.098 1.00 0.00 C ATOM 146 CD2 TYR A 9 3.195 5.102 6.384 1.00 0.00 C ATOM 147 CE1 TYR A 9 5.651 5.139 5.080 1.00 0.00 C ATOM 148 CE2 TYR A 9 3.939 6.274 6.346 1.00 0.00 C ATOM 149 CZ TYR A 9 5.179 6.288 5.713 1.00 0.00 C ATOM 150 OH TYR A 9 5.924 7.438 5.693 1.00 0.00 O ATOM 0 H TYR A 9 0.915 3.339 3.293 1.00 0.00 H new ATOM 0 HA TYR A 9 2.419 2.031 3.893 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.358 2.655 6.834 1.00 0.00 H new ATOM 0 HB3 TYR A 9 3.617 1.825 5.942 1.00 0.00 H new ATOM 0 HD1 TYR A 9 5.265 3.081 4.607 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.250 5.084 6.907 1.00 0.00 H new ATOM 0 HE1 TYR A 9 6.605 5.156 4.574 1.00 0.00 H new ATOM 0 HE2 TYR A 9 3.556 7.173 6.807 1.00 0.00 H new ATOM 0 HH TYR A 9 5.449 8.144 6.180 1.00 0.00 H new ATOM 160 N GLY A 10 -0.012 0.524 4.635 1.00 0.00 N ATOM 161 CA GLY A 10 -0.883 -0.571 5.100 1.00 0.00 C ATOM 162 C GLY A 10 -0.608 -1.884 4.361 1.00 0.00 C ATOM 163 O GLY A 10 -0.693 -1.925 3.137 1.00 0.00 O ATOM 0 H GLY A 10 -0.359 0.997 3.801 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.736 -0.721 6.170 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.926 -0.288 4.958 1.00 0.00 H new ATOM 167 N ARG A 11 -0.466 -2.918 5.200 1.00 0.00 N ATOM 168 CA ARG A 11 0.040 -4.277 4.958 1.00 0.00 C ATOM 169 C ARG A 11 -0.685 -5.043 3.836 1.00 0.00 C ATOM 170 O ARG A 11 -1.594 -5.866 3.976 1.00 0.00 O ATOM 171 CB ARG A 11 0.069 -5.106 6.278 1.00 0.00 C ATOM 172 CG ARG A 11 0.839 -4.535 7.496 1.00 0.00 C ATOM 173 CD ARG A 11 2.355 -4.340 7.288 1.00 0.00 C ATOM 174 NE ARG A 11 2.988 -3.831 8.546 1.00 0.00 N ATOM 175 CZ ARG A 11 4.159 -3.387 8.779 1.00 0.00 C ATOM 176 NH1 ARG A 11 5.101 -3.299 7.847 1.00 0.00 N ATOM 177 NH2 ARG A 11 4.451 -2.998 10.006 1.00 0.00 N ATOM 0 H ARG A 11 -0.734 -2.810 6.178 1.00 0.00 H new ATOM 0 HA ARG A 11 1.059 -4.143 4.596 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.963 -5.272 6.587 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.494 -6.083 6.046 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.400 -3.574 7.764 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.689 -5.202 8.345 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.814 -5.285 6.998 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.530 -3.637 6.474 1.00 0.00 H new ATOM 0 HE ARG A 11 2.373 -3.842 9.360 1.00 0.00 H new ATOM 0 HH11 ARG A 11 4.902 -3.595 6.891 1.00 0.00 H new ATOM 0 HH12 ARG A 11 6.023 -2.936 8.087 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.746 -3.057 10.741 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.381 -2.639 10.219 1.00 0.00 H new ATOM 190 N CYS A 12 -0.150 -4.643 2.711 1.00 0.00 N ATOM 191 CA CYS A 12 -0.729 -4.957 1.370 1.00 0.00 C ATOM 192 C CYS A 12 -0.182 -6.276 0.760 1.00 0.00 C ATOM 193 O CYS A 12 0.711 -6.932 1.307 1.00 0.00 O ATOM 194 CB CYS A 12 -0.602 -3.744 0.450 1.00 0.00 C ATOM 195 SG CYS A 12 1.107 -3.483 0.077 1.00 0.00 S ATOM 0 H CYS A 12 0.704 -4.086 2.667 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.793 -5.157 1.496 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.167 -3.906 -0.468 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.022 -2.861 0.931 1.00 0.00 H new ATOM 200 N LYS A 13 -0.781 -6.671 -0.378 1.00 0.00 N ATOM 201 CA LYS A 13 -0.401 -7.909 -1.105 1.00 0.00 C ATOM 202 C LYS A 13 -0.687 -7.700 -2.618 1.00 0.00 C ATOM 203 O LYS A 13 -1.801 -7.338 -3.015 1.00 0.00 O ATOM 204 CB LYS A 13 -1.152 -9.130 -0.494 1.00 0.00 C ATOM 205 CG LYS A 13 -0.608 -10.533 -0.852 1.00 0.00 C ATOM 206 CD LYS A 13 -1.322 -11.226 -2.027 1.00 0.00 C ATOM 207 CE LYS A 13 -0.659 -12.563 -2.407 1.00 0.00 C ATOM 208 NZ LYS A 13 -1.358 -13.223 -3.523 1.00 0.00 N ATOM 0 H LYS A 13 -1.537 -6.150 -0.822 1.00 0.00 H new ATOM 0 HA LYS A 13 0.663 -8.122 -0.999 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.140 -9.028 0.591 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.195 -9.080 -0.808 1.00 0.00 H new ATOM 0 HG2 LYS A 13 0.452 -10.445 -1.091 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.685 -11.172 0.028 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.365 -11.402 -1.763 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.320 -10.563 -2.892 1.00 0.00 H new ATOM 0 HE2 LYS A 13 0.381 -12.388 -2.682 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -0.652 -13.224 -1.541 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -1.644 -14.181 -3.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.202 -12.672 -3.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -0.722 -13.283 -4.344 1.00 0.00 H new ATOM 221 N TRP A 14 0.331 -7.986 -3.454 1.00 0.00 N ATOM 222 CA TRP A 14 0.182 -8.041 -4.938 1.00 0.00 C ATOM 223 C TRP A 14 -0.510 -9.386 -5.312 1.00 0.00 C ATOM 224 O TRP A 14 0.054 -10.472 -5.141 1.00 0.00 O ATOM 225 CB TRP A 14 1.556 -7.884 -5.649 1.00 0.00 C ATOM 226 CG TRP A 14 2.132 -6.467 -5.853 1.00 0.00 C ATOM 227 CD1 TRP A 14 1.501 -5.207 -5.674 1.00 0.00 C ATOM 228 CD2 TRP A 14 3.390 -6.168 -6.360 1.00 0.00 C ATOM 229 NE1 TRP A 14 2.318 -4.147 -6.105 1.00 0.00 N ATOM 230 CE2 TRP A 14 3.490 -4.761 -6.503 1.00 0.00 C ATOM 231 CE3 TRP A 14 4.491 -7.000 -6.695 1.00 0.00 C ATOM 232 CZ2 TRP A 14 4.692 -4.175 -6.966 1.00 0.00 C ATOM 233 CZ3 TRP A 14 5.665 -6.400 -7.153 1.00 0.00 C ATOM 234 CH2 TRP A 14 5.765 -5.010 -7.284 1.00 0.00 C ATOM 0 H TRP A 14 1.278 -8.186 -3.131 1.00 0.00 H new ATOM 0 HA TRP A 14 -0.436 -7.210 -5.278 1.00 0.00 H new ATOM 0 HB2 TRP A 14 2.288 -8.459 -5.082 1.00 0.00 H new ATOM 0 HB3 TRP A 14 1.475 -8.351 -6.630 1.00 0.00 H new ATOM 0 HD1 TRP A 14 0.513 -5.079 -5.257 1.00 0.00 H new ATOM 0 HE1 TRP A 14 2.096 -3.152 -6.120 1.00 0.00 H new ATOM 0 HE3 TRP A 14 4.421 -8.073 -6.598 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 4.778 -3.104 -7.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 6.511 -7.019 -7.411 1.00 0.00 H new ATOM 0 HH2 TRP A 14 6.689 -4.576 -7.637 1.00 0.00 H new ATOM 245 N GLY A 15 -1.757 -9.264 -5.788 1.00 0.00 N ATOM 246 CA GLY A 15 -2.696 -10.406 -5.930 1.00 0.00 C ATOM 247 C GLY A 15 -3.710 -10.560 -4.756 1.00 0.00 C ATOM 248 O GLY A 15 -4.086 -11.686 -4.419 1.00 0.00 O ATOM 0 H GLY A 15 -2.152 -8.373 -6.088 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -3.252 -10.289 -6.860 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -2.118 -11.326 -6.017 1.00 0.00 H new ATOM 252 N GLY A 16 -4.153 -9.438 -4.161 1.00 0.00 N ATOM 253 CA GLY A 16 -5.054 -9.408 -2.994 1.00 0.00 C ATOM 254 C GLY A 16 -6.027 -8.232 -3.124 1.00 0.00 C ATOM 255 O GLY A 16 -6.533 -7.881 -4.197 1.00 0.00 O ATOM 0 H GLY A 16 -3.889 -8.507 -4.484 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -5.607 -10.345 -2.925 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -4.473 -9.313 -2.076 1.00 0.00 H new ATOM 259 N THR A 17 -6.235 -7.615 -1.964 1.00 0.00 N ATOM 260 CA THR A 17 -6.933 -6.298 -1.844 1.00 0.00 C ATOM 261 C THR A 17 -6.100 -5.185 -2.581 1.00 0.00 C ATOM 262 O THR A 17 -4.877 -5.168 -2.384 1.00 0.00 O ATOM 263 CB THR A 17 -7.160 -5.837 -0.354 1.00 0.00 C ATOM 264 OG1 THR A 17 -7.118 -6.905 0.590 1.00 0.00 O ATOM 265 CG2 THR A 17 -8.473 -5.096 -0.145 1.00 0.00 C ATOM 0 H THR A 17 -5.932 -7.998 -1.069 1.00 0.00 H new ATOM 0 HA THR A 17 -7.913 -6.435 -2.300 1.00 0.00 H new ATOM 0 HB THR A 17 -6.322 -5.163 -0.176 1.00 0.00 H new ATOM 0 HG1 THR A 17 -7.264 -6.550 1.492 1.00 0.00 H new ATOM 0 HG21 THR A 17 -8.565 -4.808 0.902 1.00 0.00 H new ATOM 0 HG22 THR A 17 -8.491 -4.203 -0.770 1.00 0.00 H new ATOM 0 HG23 THR A 17 -9.305 -5.746 -0.417 1.00 0.00 H new ATOM 273 N PRO A 18 -6.660 -4.225 -3.377 1.00 0.00 N ATOM 274 CA PRO A 18 -5.890 -3.033 -3.847 1.00 0.00 C ATOM 275 C PRO A 18 -5.526 -2.093 -2.643 1.00 0.00 C ATOM 276 O PRO A 18 -5.787 -2.425 -1.484 1.00 0.00 O ATOM 277 CB PRO A 18 -6.923 -2.388 -4.806 1.00 0.00 C ATOM 278 CG PRO A 18 -8.232 -2.624 -4.057 1.00 0.00 C ATOM 279 CD PRO A 18 -8.108 -4.093 -3.660 1.00 0.00 C ATOM 0 HA PRO A 18 -4.930 -3.253 -4.314 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.728 -1.327 -4.964 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.922 -2.862 -5.787 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.328 -1.973 -3.188 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -9.102 -2.444 -4.688 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -8.716 -4.331 -2.787 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.428 -4.759 -4.462 1.00 0.00 H new ATOM 287 N CYS A 19 -4.964 -0.914 -2.917 1.00 0.00 N ATOM 288 CA CYS A 19 -4.850 0.144 -1.882 1.00 0.00 C ATOM 289 C CYS A 19 -5.968 1.196 -2.138 1.00 0.00 C ATOM 290 O CYS A 19 -6.383 1.448 -3.278 1.00 0.00 O ATOM 291 CB CYS A 19 -3.490 0.840 -1.911 1.00 0.00 C ATOM 292 SG CYS A 19 -2.097 -0.298 -1.795 1.00 0.00 S ATOM 0 H CYS A 19 -4.583 -0.659 -3.828 1.00 0.00 H new ATOM 0 HA CYS A 19 -4.956 -0.322 -0.902 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.404 1.414 -2.834 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.437 1.551 -1.087 1.00 0.00 H new ATOM 297 N CYS A 20 -6.443 1.820 -1.054 1.00 0.00 N ATOM 298 CA CYS A 20 -7.601 2.755 -1.106 1.00 0.00 C ATOM 299 C CYS A 20 -7.143 4.240 -1.249 1.00 0.00 C ATOM 300 O CYS A 20 -7.520 4.910 -2.213 1.00 0.00 O ATOM 301 CB CYS A 20 -8.543 2.575 0.107 1.00 0.00 C ATOM 302 SG CYS A 20 -10.228 2.462 -0.490 1.00 0.00 S ATOM 0 H CYS A 20 -6.049 1.701 -0.121 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.169 2.500 -2.001 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.277 1.675 0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.440 3.415 0.794 1.00 0.00 H new ATOM 307 N ARG A 21 -6.363 4.732 -0.260 1.00 0.00 N ATOM 308 CA ARG A 21 -5.999 6.161 -0.096 1.00 0.00 C ATOM 309 C ARG A 21 -4.486 6.237 0.272 1.00 0.00 C ATOM 310 O ARG A 21 -4.100 6.232 1.446 1.00 0.00 O ATOM 311 CB ARG A 21 -6.938 6.873 0.926 1.00 0.00 C ATOM 312 CG ARG A 21 -7.186 6.205 2.304 1.00 0.00 C ATOM 313 CD ARG A 21 -7.869 7.163 3.300 1.00 0.00 C ATOM 314 NE ARG A 21 -8.099 6.559 4.637 1.00 0.00 N ATOM 315 CZ ARG A 21 -7.193 6.517 5.636 1.00 0.00 C ATOM 316 NH1 ARG A 21 -5.944 6.969 5.531 1.00 0.00 N ATOM 317 NH2 ARG A 21 -7.567 5.996 6.790 1.00 0.00 N ATOM 0 H ARG A 21 -5.960 4.136 0.462 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.146 6.707 -1.028 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -6.532 7.868 1.110 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.907 7.008 0.445 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.807 5.319 2.170 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.236 5.868 2.719 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.254 8.056 3.414 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -8.824 7.485 2.886 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.013 6.143 4.814 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.622 7.378 4.654 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -5.310 6.906 6.328 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.516 5.641 6.905 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.907 5.949 7.566 1.00 0.00 H new ATOM 330 N GLY A 22 -3.641 6.271 -0.772 1.00 0.00 N ATOM 331 CA GLY A 22 -2.172 6.126 -0.636 1.00 0.00 C ATOM 332 C GLY A 22 -1.759 4.730 -1.126 1.00 0.00 C ATOM 333 O GLY A 22 -2.185 3.742 -0.524 1.00 0.00 O ATOM 0 H GLY A 22 -3.951 6.399 -1.735 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.663 6.895 -1.217 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.875 6.263 0.404 1.00 0.00 H new ATOM 337 N ARG A 23 -0.957 4.649 -2.207 1.00 0.00 N ATOM 338 CA ARG A 23 -0.717 3.368 -2.929 1.00 0.00 C ATOM 339 C ARG A 23 0.753 3.104 -3.375 1.00 0.00 C ATOM 340 O ARG A 23 1.679 3.895 -3.176 1.00 0.00 O ATOM 341 CB ARG A 23 -1.782 3.256 -4.064 1.00 0.00 C ATOM 342 CG ARG A 23 -1.619 4.199 -5.280 1.00 0.00 C ATOM 343 CD ARG A 23 -2.921 4.404 -6.077 1.00 0.00 C ATOM 344 NE ARG A 23 -2.747 5.473 -7.090 1.00 0.00 N ATOM 345 CZ ARG A 23 -3.751 6.122 -7.709 1.00 0.00 C ATOM 346 NH1 ARG A 23 -5.041 5.859 -7.511 1.00 0.00 N ATOM 347 NH2 ARG A 23 -3.437 7.080 -8.562 1.00 0.00 N ATOM 0 H ARG A 23 -0.463 5.448 -2.604 1.00 0.00 H new ATOM 0 HA ARG A 23 -0.849 2.546 -2.226 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.780 2.229 -4.430 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -2.764 3.436 -3.626 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -1.258 5.167 -4.933 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -0.856 3.794 -5.944 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -3.205 3.473 -6.567 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -3.732 4.667 -5.398 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.793 5.737 -7.337 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -5.318 5.127 -6.857 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -5.753 6.389 -8.014 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -2.458 7.308 -8.735 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.173 7.592 -9.048 1.00 0.00 H new ATOM 360 N GLY A 24 0.905 1.899 -3.945 1.00 0.00 N ATOM 361 CA GLY A 24 2.197 1.279 -4.294 1.00 0.00 C ATOM 362 C GLY A 24 2.590 0.301 -3.198 1.00 0.00 C ATOM 363 O GLY A 24 2.918 0.663 -2.068 1.00 0.00 O ATOM 0 H GLY A 24 0.108 1.309 -4.184 1.00 0.00 H new ATOM 0 HA2 GLY A 24 2.120 0.761 -5.250 1.00 0.00 H new ATOM 0 HA3 GLY A 24 2.964 2.045 -4.407 1.00 0.00 H new ATOM 367 N CYS A 25 2.498 -0.949 -3.601 1.00 0.00 N ATOM 368 CA CYS A 25 2.592 -2.109 -2.684 1.00 0.00 C ATOM 369 C CYS A 25 3.918 -2.902 -2.896 1.00 0.00 C ATOM 370 O CYS A 25 3.913 -4.009 -3.444 1.00 0.00 O ATOM 371 CB CYS A 25 1.302 -2.961 -2.802 1.00 0.00 C ATOM 372 SG CYS A 25 1.442 -4.332 -1.685 1.00 0.00 S ATOM 0 H CYS A 25 2.355 -1.210 -4.577 1.00 0.00 H new ATOM 0 HA CYS A 25 2.648 -1.767 -1.651 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.426 -2.360 -2.559 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.172 -3.315 -3.825 1.00 0.00 H new ATOM 377 N ILE A 26 5.052 -2.358 -2.402 1.00 0.00 N ATOM 378 CA ILE A 26 6.350 -3.104 -2.338 1.00 0.00 C ATOM 379 C ILE A 26 6.427 -3.855 -0.981 1.00 0.00 C ATOM 380 O ILE A 26 5.972 -3.340 0.051 1.00 0.00 O ATOM 381 CB ILE A 26 7.619 -2.197 -2.484 1.00 0.00 C ATOM 382 CG1 ILE A 26 7.636 -1.254 -3.724 1.00 0.00 C ATOM 383 CG2 ILE A 26 8.943 -2.998 -2.344 1.00 0.00 C ATOM 384 CD1 ILE A 26 7.435 -1.910 -5.101 1.00 0.00 C ATOM 0 H ILE A 26 5.105 -1.406 -2.039 1.00 0.00 H new ATOM 0 HA ILE A 26 6.358 -3.787 -3.188 1.00 0.00 H new ATOM 0 HB ILE A 26 7.545 -1.518 -1.634 1.00 0.00 H new ATOM 0 HG12 ILE A 26 6.858 -0.503 -3.589 1.00 0.00 H new ATOM 0 HG13 ILE A 26 8.590 -0.726 -3.736 1.00 0.00 H new ATOM 0 HG21 ILE A 26 9.791 -2.322 -2.453 1.00 0.00 H new ATOM 0 HG22 ILE A 26 8.980 -3.471 -1.363 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.988 -3.764 -3.118 1.00 0.00 H new ATOM 0 HD11 ILE A 26 7.468 -1.145 -5.877 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.226 -2.639 -5.276 1.00 0.00 H new ATOM 0 HD13 ILE A 26 6.468 -2.412 -5.127 1.00 0.00 H new ATOM 396 N CYS A 27 7.046 -5.062 -1.042 1.00 0.00 N ATOM 397 CA CYS A 27 7.279 -5.908 0.157 1.00 0.00 C ATOM 398 C CYS A 27 8.761 -5.908 0.621 1.00 0.00 C ATOM 399 O CYS A 27 9.676 -5.649 -0.172 1.00 0.00 O ATOM 400 CB CYS A 27 6.923 -7.428 0.157 1.00 0.00 C ATOM 401 SG CYS A 27 5.349 -7.815 -0.602 1.00 0.00 S ATOM 0 H CYS A 27 7.393 -5.471 -1.910 1.00 0.00 H new ATOM 0 HA CYS A 27 6.560 -5.398 0.798 1.00 0.00 H new ATOM 0 HB2 CYS A 27 7.709 -7.973 -0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 27 6.915 -7.788 1.186 1.00 0.00 H new ATOM 406 N SER A 28 9.012 -6.320 1.885 1.00 0.00 N ATOM 407 CA SER A 28 10.311 -6.837 2.270 1.00 0.00 C ATOM 408 C SER A 28 11.460 -5.882 2.617 1.00 0.00 C ATOM 409 O SER A 28 11.335 -4.667 2.795 1.00 0.00 O ATOM 410 CB SER A 28 10.440 -8.292 1.662 1.00 0.00 C ATOM 411 OG SER A 28 11.747 -8.816 1.460 1.00 0.00 O ATOM 0 H SER A 28 8.326 -6.298 2.639 1.00 0.00 H new ATOM 0 HA SER A 28 10.475 -6.987 3.337 1.00 0.00 H new ATOM 0 HB2 SER A 28 9.903 -8.977 2.318 1.00 0.00 H new ATOM 0 HB3 SER A 28 9.925 -8.300 0.702 1.00 0.00 H new ATOM 0 HG SER A 28 11.683 -9.718 1.083 1.00 0.00 H new ATOM 417 N ILE A 29 12.546 -6.602 2.858 1.00 0.00 N ATOM 418 CA ILE A 29 13.741 -6.154 3.645 1.00 0.00 C ATOM 419 C ILE A 29 13.218 -6.103 5.141 1.00 0.00 C ATOM 420 O ILE A 29 13.122 -5.043 5.763 1.00 0.00 O ATOM 421 CB ILE A 29 14.525 -4.923 3.066 1.00 0.00 C ATOM 422 CG1 ILE A 29 14.946 -5.141 1.574 1.00 0.00 C ATOM 423 CG2 ILE A 29 15.785 -4.612 3.911 1.00 0.00 C ATOM 424 CD1 ILE A 29 14.024 -4.489 0.533 1.00 0.00 C ATOM 0 H ILE A 29 12.647 -7.555 2.508 1.00 0.00 H new ATOM 0 HA ILE A 29 14.580 -6.846 3.578 1.00 0.00 H new ATOM 0 HB ILE A 29 13.841 -4.076 3.111 1.00 0.00 H new ATOM 0 HG12 ILE A 29 15.955 -4.752 1.437 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.989 -6.212 1.378 1.00 0.00 H new ATOM 0 HG21 ILE A 29 16.306 -3.755 3.485 1.00 0.00 H new ATOM 0 HG22 ILE A 29 15.489 -4.384 4.935 1.00 0.00 H new ATOM 0 HG23 ILE A 29 16.447 -5.478 3.909 1.00 0.00 H new ATOM 0 HD11 ILE A 29 14.401 -4.698 -0.468 1.00 0.00 H new ATOM 0 HD12 ILE A 29 13.017 -4.895 0.634 1.00 0.00 H new ATOM 0 HD13 ILE A 29 13.999 -3.411 0.694 1.00 0.00 H new ATOM 436 N MET A 30 12.855 -7.313 5.626 1.00 0.00 N ATOM 437 CA MET A 30 12.008 -7.623 6.814 1.00 0.00 C ATOM 438 C MET A 30 11.056 -8.764 6.316 1.00 0.00 C ATOM 439 O MET A 30 11.016 -9.844 6.911 1.00 0.00 O ATOM 440 CB MET A 30 11.159 -6.522 7.542 1.00 0.00 C ATOM 441 CG MET A 30 11.722 -6.034 8.884 1.00 0.00 C ATOM 442 SD MET A 30 13.325 -5.232 8.678 1.00 0.00 S ATOM 443 CE MET A 30 13.728 -4.842 10.392 1.00 0.00 C ATOM 0 H MET A 30 13.168 -8.168 5.165 1.00 0.00 H new ATOM 0 HA MET A 30 12.719 -7.845 7.610 1.00 0.00 H new ATOM 0 HB2 MET A 30 11.060 -5.665 6.876 1.00 0.00 H new ATOM 0 HB3 MET A 30 10.156 -6.913 7.709 1.00 0.00 H new ATOM 0 HG2 MET A 30 11.021 -5.336 9.341 1.00 0.00 H new ATOM 0 HG3 MET A 30 11.822 -6.878 9.566 1.00 0.00 H new ATOM 0 HE1 MET A 30 14.695 -4.341 10.433 1.00 0.00 H new ATOM 0 HE2 MET A 30 12.961 -4.187 10.806 1.00 0.00 H new ATOM 0 HE3 MET A 30 13.772 -5.763 10.974 1.00 0.00 H new ATOM 453 N GLY A 31 10.268 -8.489 5.256 1.00 0.00 N ATOM 454 CA GLY A 31 9.170 -9.328 4.773 1.00 0.00 C ATOM 455 C GLY A 31 7.970 -9.601 5.661 1.00 0.00 C ATOM 456 O GLY A 31 7.507 -10.739 5.775 1.00 0.00 O ATOM 0 H GLY A 31 10.390 -7.644 4.698 1.00 0.00 H new ATOM 0 HA2 GLY A 31 8.796 -8.874 3.855 1.00 0.00 H new ATOM 0 HA3 GLY A 31 9.597 -10.293 4.501 1.00 0.00 H new ATOM 460 N THR A 32 7.475 -8.479 6.237 1.00 0.00 N ATOM 461 CA THR A 32 6.045 -8.388 6.597 1.00 0.00 C ATOM 462 C THR A 32 5.653 -7.592 5.323 1.00 0.00 C ATOM 463 O THR A 32 6.025 -6.445 5.032 1.00 0.00 O ATOM 464 CB THR A 32 5.489 -7.806 7.878 1.00 0.00 C ATOM 465 OG1 THR A 32 5.584 -6.387 7.942 1.00 0.00 O ATOM 466 CG2 THR A 32 6.122 -8.392 9.150 1.00 0.00 C ATOM 0 H THR A 32 8.027 -7.650 6.456 1.00 0.00 H new ATOM 0 HA THR A 32 5.638 -9.366 6.852 1.00 0.00 H new ATOM 0 HB THR A 32 4.438 -8.093 7.846 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.208 -6.072 8.790 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.673 -7.926 10.027 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.948 -9.468 9.181 1.00 0.00 H new ATOM 0 HG23 THR A 32 7.195 -8.198 9.145 1.00 0.00 H new ATOM 474 N ASN A 33 5.079 -8.472 4.526 1.00 0.00 N ATOM 475 CA ASN A 33 5.135 -8.430 3.089 1.00 0.00 C ATOM 476 C ASN A 33 4.111 -7.639 2.250 1.00 0.00 C ATOM 477 O ASN A 33 3.391 -8.096 1.361 1.00 0.00 O ATOM 478 CB ASN A 33 5.711 -9.753 2.547 1.00 0.00 C ATOM 479 CG ASN A 33 4.873 -11.038 2.676 1.00 0.00 C ATOM 480 OD1 ASN A 33 4.940 -11.738 3.685 1.00 0.00 O ATOM 481 ND2 ASN A 33 4.080 -11.371 1.669 1.00 0.00 N ATOM 0 H ASN A 33 4.542 -9.263 4.881 1.00 0.00 H new ATOM 0 HA ASN A 33 5.840 -7.628 2.868 1.00 0.00 H new ATOM 0 HB2 ASN A 33 5.931 -9.608 1.489 1.00 0.00 H new ATOM 0 HB3 ASN A 33 6.662 -9.928 3.049 1.00 0.00 H new ATOM 0 HD21 ASN A 33 3.514 -12.218 1.724 1.00 0.00 H new ATOM 0 HD22 ASN A 33 4.035 -10.780 0.839 1.00 0.00 H new ATOM 488 N CYS A 34 4.455 -6.395 2.517 1.00 0.00 N ATOM 489 CA CYS A 34 4.196 -5.125 1.839 1.00 0.00 C ATOM 490 C CYS A 34 3.500 -4.082 2.737 1.00 0.00 C ATOM 491 O CYS A 34 3.180 -4.308 3.903 1.00 0.00 O ATOM 492 CB CYS A 34 3.688 -5.236 0.384 1.00 0.00 C ATOM 493 SG CYS A 34 4.438 -6.101 -1.017 1.00 0.00 S ATOM 0 H CYS A 34 5.015 -6.219 3.351 1.00 0.00 H new ATOM 0 HA CYS A 34 5.182 -4.693 1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 34 2.686 -5.657 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.574 -4.205 0.048 1.00 0.00 H new ATOM 498 N GLU A 35 3.445 -2.879 2.158 1.00 0.00 N ATOM 499 CA GLU A 35 2.860 -1.654 2.760 1.00 0.00 C ATOM 500 C GLU A 35 2.321 -0.792 1.574 1.00 0.00 C ATOM 501 O GLU A 35 2.931 -0.747 0.500 1.00 0.00 O ATOM 502 CB GLU A 35 3.946 -0.845 3.530 1.00 0.00 C ATOM 503 CG GLU A 35 4.448 -1.468 4.850 1.00 0.00 C ATOM 504 CD GLU A 35 5.449 -0.587 5.604 1.00 0.00 C ATOM 505 OE1 GLU A 35 5.199 -0.049 6.681 1.00 0.00 O ATOM 506 OE2 GLU A 35 6.653 -0.492 4.953 1.00 0.00 O ATOM 0 H GLU A 35 3.817 -2.714 1.223 1.00 0.00 H new ATOM 0 HA GLU A 35 2.073 -1.914 3.468 1.00 0.00 H new ATOM 0 HB2 GLU A 35 4.802 -0.705 2.870 1.00 0.00 H new ATOM 0 HB3 GLU A 35 3.546 0.145 3.748 1.00 0.00 H new ATOM 0 HG2 GLU A 35 3.593 -1.666 5.496 1.00 0.00 H new ATOM 0 HG3 GLU A 35 4.914 -2.429 4.634 1.00 0.00 H new ATOM 514 N CYS A 36 1.177 -0.103 1.753 1.00 0.00 N ATOM 515 CA CYS A 36 0.565 0.740 0.681 1.00 0.00 C ATOM 516 C CYS A 36 1.156 2.166 0.820 1.00 0.00 C ATOM 517 O CYS A 36 0.564 3.018 1.486 1.00 0.00 O ATOM 518 CB CYS A 36 -0.972 0.755 0.855 1.00 0.00 C ATOM 519 SG CYS A 36 -1.775 -0.678 0.137 1.00 0.00 S ATOM 0 H CYS A 36 0.650 -0.107 2.626 1.00 0.00 H new ATOM 0 HA CYS A 36 0.784 0.345 -0.311 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.211 0.804 1.917 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.375 1.658 0.396 1.00 0.00 H new ATOM 524 N LYS A 37 2.326 2.409 0.190 1.00 0.00 N ATOM 525 CA LYS A 37 3.170 3.620 0.412 1.00 0.00 C ATOM 526 C LYS A 37 2.398 4.981 0.449 1.00 0.00 C ATOM 527 O LYS A 37 1.388 5.101 -0.252 1.00 0.00 O ATOM 528 CB LYS A 37 4.371 3.623 -0.581 1.00 0.00 C ATOM 529 CG LYS A 37 5.655 2.931 -0.062 1.00 0.00 C ATOM 530 CD LYS A 37 5.572 1.393 0.077 1.00 0.00 C ATOM 531 CE LYS A 37 6.869 0.701 0.539 1.00 0.00 C ATOM 532 NZ LYS A 37 7.220 0.997 1.942 1.00 0.00 N ATOM 0 H LYS A 37 2.722 1.767 -0.496 1.00 0.00 H new ATOM 0 HA LYS A 37 3.554 3.540 1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 37 4.060 3.133 -1.504 1.00 0.00 H new ATOM 0 HB3 LYS A 37 4.611 4.656 -0.834 1.00 0.00 H new ATOM 0 HG2 LYS A 37 6.476 3.174 -0.737 1.00 0.00 H new ATOM 0 HG3 LYS A 37 5.907 3.353 0.911 1.00 0.00 H new ATOM 0 HD2 LYS A 37 4.779 1.151 0.785 1.00 0.00 H new ATOM 0 HD3 LYS A 37 5.279 0.973 -0.885 1.00 0.00 H new ATOM 0 HE2 LYS A 37 6.761 -0.377 0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.689 1.013 -0.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 8.101 0.503 2.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 7.353 2.022 2.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 6.454 0.675 2.567 1.00 0.00 H new