USER MOD reduce.3.24.130724 H: found=0, std=0, add=371, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 372 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 84 GLN : amide:sc= 0 K(o=0,f=-3.2!) USER MOD Set 1.2: A 121 THR OG1 : rot 180:sc= 0 USER MOD Set 2.1: A 87 ASN : amide:sc= 2.67 K(o=3.3,f=-8!) USER MOD Set 2.2: A 90 THR OG1 : rot 168:sc= 0.61 USER MOD Single : A 81 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 LYS NZ :NH3+ 162:sc= 0.985 (180deg=0.825) USER MOD Single : A 85 TYR OH : rot 180:sc= 0 USER MOD Single : A 86 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 89 HIS : no HD1:sc= -0.113 X(o=-0.11,f=0) USER MOD Single : A 96 THR OG1 : rot 180:sc= 0.169 USER MOD Single : A 97 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0364) USER MOD Single : A 100 ASN : amide:sc= -0.16 K(o=-0.16,f=-1.2) USER MOD Single : A 101 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 102 LYS NZ :NH3+ 163:sc= 1.22 (180deg=1.09) USER MOD Single : A 103 THR OG1 : rot 180:sc= 0 USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 110 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 118 SER OG : rot 86:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 79 -1.058 6.667 9.561 1.00 1.00 N ATOM 2 CA ALA A 79 0.068 6.060 8.799 1.00 1.00 C ATOM 3 C ALA A 79 0.396 6.865 7.541 1.00 1.00 C ATOM 4 O ALA A 79 -0.460 7.557 7.002 1.00 1.00 O ATOM 5 CB ALA A 79 -0.285 4.603 8.442 1.00 1.00 C ATOM 0 HA ALA A 79 0.959 6.073 9.426 1.00 1.00 H new ATOM 0 HB1 ALA A 79 0.537 4.156 7.884 1.00 1.00 H new ATOM 0 HB2 ALA A 79 -0.454 4.035 9.357 1.00 1.00 H new ATOM 0 HB3 ALA A 79 -1.188 4.586 7.832 1.00 1.00 H new ATOM 11 N ARG A 80 1.628 6.753 7.033 1.00 1.00 N ATOM 12 CA ARG A 80 2.118 7.378 5.776 1.00 1.00 C ATOM 13 C ARG A 80 1.491 6.754 4.510 1.00 1.00 C ATOM 14 O ARG A 80 2.173 6.149 3.691 1.00 1.00 O ATOM 15 CB ARG A 80 3.663 7.376 5.765 1.00 1.00 C ATOM 16 CG ARG A 80 4.227 8.278 6.876 1.00 1.00 C ATOM 17 CD ARG A 80 4.218 9.766 6.511 1.00 1.00 C ATOM 18 NE ARG A 80 4.333 10.601 7.725 1.00 1.00 N ATOM 19 CZ ARG A 80 3.345 11.169 8.391 1.00 1.00 C ATOM 20 NH1 ARG A 80 2.101 11.081 8.033 1.00 1.00 N ATOM 21 NH2 ARG A 80 3.561 11.911 9.429 1.00 1.00 N ATOM 0 H ARG A 80 2.350 6.203 7.498 1.00 1.00 H new ATOM 0 HA ARG A 80 1.786 8.416 5.753 1.00 1.00 H new ATOM 0 HB2 ARG A 80 4.029 6.358 5.898 1.00 1.00 H new ATOM 0 HB3 ARG A 80 4.023 7.720 4.795 1.00 1.00 H new ATOM 0 HG2 ARG A 80 3.644 8.130 7.785 1.00 1.00 H new ATOM 0 HG3 ARG A 80 5.249 7.972 7.099 1.00 1.00 H new ATOM 0 HD2 ARG A 80 5.043 9.985 5.833 1.00 1.00 H new ATOM 0 HD3 ARG A 80 3.297 10.010 5.981 1.00 1.00 H new ATOM 0 HE ARG A 80 5.275 10.754 8.086 1.00 1.00 H new ATOM 0 HH11 ARG A 80 1.847 10.552 7.199 1.00 1.00 H new ATOM 0 HH12 ARG A 80 1.377 11.541 8.586 1.00 1.00 H new ATOM 0 HH21 ARG A 80 4.515 12.070 9.753 1.00 1.00 H new ATOM 0 HH22 ARG A 80 2.777 12.337 9.924 1.00 1.00 H new ATOM 35 N LYS A 81 0.165 6.851 4.394 1.00 1.00 N ATOM 36 CA LYS A 81 -0.689 6.375 3.307 1.00 1.00 C ATOM 37 C LYS A 81 -0.268 7.000 1.982 1.00 1.00 C ATOM 38 O LYS A 81 -0.070 8.208 1.850 1.00 1.00 O ATOM 39 CB LYS A 81 -2.146 6.747 3.629 1.00 1.00 C ATOM 40 CG LYS A 81 -2.740 5.956 4.808 1.00 1.00 C ATOM 41 CD LYS A 81 -3.834 6.754 5.535 1.00 1.00 C ATOM 42 CE LYS A 81 -4.569 5.857 6.545 1.00 1.00 C ATOM 43 NZ LYS A 81 -5.368 6.658 7.516 1.00 1.00 N ATOM 0 H LYS A 81 -0.386 7.305 5.123 1.00 1.00 H new ATOM 0 HA LYS A 81 -0.593 5.293 3.214 1.00 1.00 H new ATOM 0 HB2 LYS A 81 -2.198 7.812 3.854 1.00 1.00 H new ATOM 0 HB3 LYS A 81 -2.759 6.578 2.744 1.00 1.00 H new ATOM 0 HG2 LYS A 81 -3.156 5.017 4.443 1.00 1.00 H new ATOM 0 HG3 LYS A 81 -1.947 5.701 5.511 1.00 1.00 H new ATOM 0 HD2 LYS A 81 -3.390 7.606 6.051 1.00 1.00 H new ATOM 0 HD3 LYS A 81 -4.543 7.154 4.811 1.00 1.00 H new ATOM 0 HE2 LYS A 81 -5.227 5.171 6.011 1.00 1.00 H new ATOM 0 HE3 LYS A 81 -3.844 5.248 7.085 1.00 1.00 H new ATOM 0 HZ1 LYS A 81 -5.849 6.019 8.181 1.00 1.00 H new ATOM 0 HZ2 LYS A 81 -4.737 7.295 8.043 1.00 1.00 H new ATOM 0 HZ3 LYS A 81 -6.076 7.220 7.002 1.00 1.00 H new ATOM 57 N VAL A 82 -0.140 6.125 1.003 1.00 1.00 N ATOM 58 CA VAL A 82 0.084 6.455 -0.403 1.00 1.00 C ATOM 59 C VAL A 82 -1.164 7.071 -1.025 1.00 1.00 C ATOM 60 O VAL A 82 -2.273 6.549 -0.898 1.00 1.00 O ATOM 61 CB VAL A 82 0.433 5.184 -1.199 1.00 1.00 C ATOM 62 CG1 VAL A 82 0.578 5.455 -2.706 1.00 1.00 C ATOM 63 CG2 VAL A 82 1.721 4.542 -0.685 1.00 1.00 C ATOM 0 H VAL A 82 -0.191 5.119 1.167 1.00 1.00 H new ATOM 0 HA VAL A 82 0.906 7.169 -0.444 1.00 1.00 H new ATOM 0 HB VAL A 82 -0.403 4.500 -1.050 1.00 1.00 H new ATOM 0 HG11 VAL A 82 0.824 4.526 -3.221 1.00 1.00 H new ATOM 0 HG12 VAL A 82 -0.360 5.849 -3.097 1.00 1.00 H new ATOM 0 HG13 VAL A 82 1.373 6.182 -2.870 1.00 1.00 H new ATOM 0 HG21 VAL A 82 1.939 3.647 -1.268 1.00 1.00 H new ATOM 0 HG22 VAL A 82 2.545 5.249 -0.784 1.00 1.00 H new ATOM 0 HG23 VAL A 82 1.599 4.271 0.364 1.00 1.00 H new ATOM 73 N LYS A 83 -0.976 8.155 -1.771 1.00 1.00 N ATOM 74 CA LYS A 83 -1.981 8.730 -2.647 1.00 1.00 C ATOM 75 C LYS A 83 -1.545 8.433 -4.071 1.00 1.00 C ATOM 76 O LYS A 83 -0.436 8.779 -4.485 1.00 1.00 O ATOM 77 CB LYS A 83 -2.153 10.239 -2.453 1.00 1.00 C ATOM 78 CG LYS A 83 -3.346 10.541 -1.544 1.00 1.00 C ATOM 79 CD LYS A 83 -3.426 12.051 -1.306 1.00 1.00 C ATOM 80 CE LYS A 83 -4.748 12.434 -0.642 1.00 1.00 C ATOM 81 NZ LYS A 83 -4.663 13.772 -0.018 1.00 1.00 N ATOM 0 H LYS A 83 -0.095 8.669 -1.780 1.00 1.00 H new ATOM 0 HA LYS A 83 -2.951 8.289 -2.415 1.00 1.00 H new ATOM 0 HB2 LYS A 83 -1.245 10.660 -2.020 1.00 1.00 H new ATOM 0 HB3 LYS A 83 -2.297 10.720 -3.421 1.00 1.00 H new ATOM 0 HG2 LYS A 83 -4.268 10.183 -2.003 1.00 1.00 H new ATOM 0 HG3 LYS A 83 -3.238 10.016 -0.595 1.00 1.00 H new ATOM 0 HD2 LYS A 83 -2.594 12.368 -0.677 1.00 1.00 H new ATOM 0 HD3 LYS A 83 -3.326 12.578 -2.255 1.00 1.00 H new ATOM 0 HE2 LYS A 83 -5.547 12.425 -1.384 1.00 1.00 H new ATOM 0 HE3 LYS A 83 -5.007 11.693 0.114 1.00 1.00 H new ATOM 0 HZ1 LYS A 83 -5.622 14.137 0.152 1.00 1.00 H new ATOM 0 HZ2 LYS A 83 -4.154 13.702 0.886 1.00 1.00 H new ATOM 0 HZ3 LYS A 83 -4.153 14.419 -0.653 1.00 1.00 H new ATOM 95 N GLN A 84 -2.391 7.716 -4.798 1.00 1.00 N ATOM 96 CA GLN A 84 -2.224 7.594 -6.228 1.00 1.00 C ATOM 97 C GLN A 84 -2.852 8.877 -6.763 1.00 1.00 C ATOM 98 O GLN A 84 -3.879 9.333 -6.262 1.00 1.00 O ATOM 99 CB GLN A 84 -2.887 6.317 -6.783 1.00 1.00 C ATOM 100 CG GLN A 84 -3.618 6.484 -8.120 1.00 1.00 C ATOM 101 CD GLN A 84 -4.215 5.167 -8.608 1.00 1.00 C ATOM 102 OE1 GLN A 84 -5.413 4.938 -8.523 1.00 1.00 O ATOM 103 NE2 GLN A 84 -3.418 4.253 -9.123 1.00 1.00 N ATOM 0 H GLN A 84 -3.194 7.215 -4.418 1.00 1.00 H new ATOM 0 HA GLN A 84 -1.183 7.488 -6.532 1.00 1.00 H new ATOM 0 HB2 GLN A 84 -2.120 5.551 -6.901 1.00 1.00 H new ATOM 0 HB3 GLN A 84 -3.597 5.946 -6.044 1.00 1.00 H new ATOM 0 HG2 GLN A 84 -4.411 7.224 -8.011 1.00 1.00 H new ATOM 0 HG3 GLN A 84 -2.924 6.868 -8.868 1.00 1.00 H new ATOM 0 HE21 GLN A 84 -2.417 4.433 -9.199 1.00 1.00 H new ATOM 0 HE22 GLN A 84 -3.802 3.365 -9.446 1.00 1.00 H new ATOM 112 N TYR A 85 -2.263 9.416 -7.814 1.00 1.00 N ATOM 113 CA TYR A 85 -2.810 10.547 -8.550 1.00 1.00 C ATOM 114 C TYR A 85 -2.869 10.160 -10.027 1.00 1.00 C ATOM 115 O TYR A 85 -1.961 9.494 -10.519 1.00 1.00 O ATOM 116 CB TYR A 85 -1.938 11.792 -8.313 1.00 1.00 C ATOM 117 CG TYR A 85 -1.698 12.187 -6.868 1.00 1.00 C ATOM 118 CD1 TYR A 85 -2.648 12.982 -6.201 1.00 1.00 C ATOM 119 CD2 TYR A 85 -0.501 11.833 -6.214 1.00 1.00 C ATOM 120 CE1 TYR A 85 -2.406 13.448 -4.896 1.00 1.00 C ATOM 121 CE2 TYR A 85 -0.244 12.296 -4.909 1.00 1.00 C ATOM 122 CZ TYR A 85 -1.190 13.117 -4.252 1.00 1.00 C ATOM 123 OH TYR A 85 -0.946 13.584 -2.999 1.00 1.00 O ATOM 0 H TYR A 85 -1.377 9.077 -8.188 1.00 1.00 H new ATOM 0 HA TYR A 85 -3.816 10.793 -8.208 1.00 1.00 H new ATOM 0 HB2 TYR A 85 -0.970 11.625 -8.786 1.00 1.00 H new ATOM 0 HB3 TYR A 85 -2.402 12.635 -8.824 1.00 1.00 H new ATOM 0 HD1 TYR A 85 -3.573 13.237 -6.696 1.00 1.00 H new ATOM 0 HD2 TYR A 85 0.221 11.205 -6.715 1.00 1.00 H new ATOM 0 HE1 TYR A 85 -3.143 14.054 -4.389 1.00 1.00 H new ATOM 0 HE2 TYR A 85 0.675 12.024 -4.410 1.00 1.00 H new ATOM 0 HH TYR A 85 -0.069 13.267 -2.697 1.00 1.00 H new ATOM 133 N LYS A 86 -3.911 10.580 -10.745 1.00 1.00 N ATOM 134 CA LYS A 86 -4.099 10.327 -12.182 1.00 1.00 C ATOM 135 C LYS A 86 -4.466 11.630 -12.886 1.00 1.00 C ATOM 136 O LYS A 86 -5.201 12.433 -12.325 1.00 1.00 O ATOM 137 CB LYS A 86 -5.176 9.240 -12.350 1.00 1.00 C ATOM 138 CG LYS A 86 -5.547 8.979 -13.821 1.00 1.00 C ATOM 139 CD LYS A 86 -6.354 7.683 -13.960 1.00 1.00 C ATOM 140 CE LYS A 86 -6.655 7.404 -15.439 1.00 1.00 C ATOM 141 NZ LYS A 86 -7.482 6.176 -15.608 1.00 1.00 N ATOM 0 H LYS A 86 -4.672 11.122 -10.335 1.00 1.00 H new ATOM 0 HA LYS A 86 -3.179 9.965 -12.642 1.00 1.00 H new ATOM 0 HB2 LYS A 86 -4.821 8.312 -11.901 1.00 1.00 H new ATOM 0 HB3 LYS A 86 -6.071 9.536 -11.803 1.00 1.00 H new ATOM 0 HG2 LYS A 86 -6.127 9.817 -14.208 1.00 1.00 H new ATOM 0 HG3 LYS A 86 -4.641 8.914 -14.423 1.00 1.00 H new ATOM 0 HD2 LYS A 86 -5.796 6.851 -13.531 1.00 1.00 H new ATOM 0 HD3 LYS A 86 -7.286 7.764 -13.400 1.00 1.00 H new ATOM 0 HE2 LYS A 86 -7.177 8.257 -15.872 1.00 1.00 H new ATOM 0 HE3 LYS A 86 -5.719 7.291 -15.986 1.00 1.00 H new ATOM 0 HZ1 LYS A 86 -7.666 6.018 -16.619 1.00 1.00 H new ATOM 0 HZ2 LYS A 86 -6.973 5.358 -15.217 1.00 1.00 H new ATOM 0 HZ3 LYS A 86 -8.385 6.294 -15.106 1.00 1.00 H new ATOM 155 N ASN A 87 -3.963 11.836 -14.097 1.00 1.00 N ATOM 156 CA ASN A 87 -4.113 13.100 -14.818 1.00 1.00 C ATOM 157 C ASN A 87 -5.074 12.992 -16.027 1.00 1.00 C ATOM 158 O ASN A 87 -4.702 12.395 -17.042 1.00 1.00 O ATOM 159 CB ASN A 87 -2.711 13.557 -15.219 1.00 1.00 C ATOM 160 CG ASN A 87 -2.684 14.944 -15.821 1.00 1.00 C ATOM 161 OD1 ASN A 87 -3.634 15.429 -16.416 1.00 1.00 O ATOM 162 ND2 ASN A 87 -1.604 15.654 -15.657 1.00 1.00 N ATOM 0 H ASN A 87 -3.437 11.130 -14.611 1.00 1.00 H new ATOM 0 HA ASN A 87 -4.581 13.844 -14.173 1.00 1.00 H new ATOM 0 HB2 ASN A 87 -2.065 13.537 -14.341 1.00 1.00 H new ATOM 0 HB3 ASN A 87 -2.297 12.849 -15.937 1.00 1.00 H new ATOM 0 HD21 ASN A 87 -1.558 16.605 -16.024 1.00 1.00 H new ATOM 0 HD22 ASN A 87 -0.804 15.259 -15.162 1.00 1.00 H new ATOM 169 N PRO A 88 -6.280 13.603 -15.965 1.00 1.00 N ATOM 170 CA PRO A 88 -7.239 13.656 -17.074 1.00 1.00 C ATOM 171 C PRO A 88 -6.688 14.192 -18.411 1.00 1.00 C ATOM 172 O PRO A 88 -7.196 13.829 -19.474 1.00 1.00 O ATOM 173 CB PRO A 88 -8.385 14.550 -16.575 1.00 1.00 C ATOM 174 CG PRO A 88 -8.331 14.407 -15.057 1.00 1.00 C ATOM 175 CD PRO A 88 -6.841 14.258 -14.787 1.00 1.00 C ATOM 0 HA PRO A 88 -7.541 12.638 -17.318 1.00 1.00 H new ATOM 0 HB2 PRO A 88 -8.246 15.586 -16.883 1.00 1.00 H new ATOM 0 HB3 PRO A 88 -9.347 14.225 -16.973 1.00 1.00 H new ATOM 0 HG2 PRO A 88 -8.748 15.279 -14.553 1.00 1.00 H new ATOM 0 HG3 PRO A 88 -8.894 13.540 -14.712 1.00 1.00 H new ATOM 0 HD2 PRO A 88 -6.376 15.230 -14.623 1.00 1.00 H new ATOM 0 HD3 PRO A 88 -6.665 13.664 -13.890 1.00 1.00 H new ATOM 183 N HIS A 89 -5.662 15.054 -18.379 1.00 1.00 N ATOM 184 CA HIS A 89 -5.114 15.752 -19.555 1.00 1.00 C ATOM 185 C HIS A 89 -3.995 14.983 -20.276 1.00 1.00 C ATOM 186 O HIS A 89 -3.744 15.244 -21.454 1.00 1.00 O ATOM 187 CB HIS A 89 -4.614 17.142 -19.125 1.00 1.00 C ATOM 188 CG HIS A 89 -5.646 17.955 -18.381 1.00 1.00 C ATOM 189 ND1 HIS A 89 -6.711 18.637 -18.944 1.00 1.00 N ATOM 190 CD2 HIS A 89 -5.690 18.147 -17.028 1.00 1.00 C ATOM 191 CE1 HIS A 89 -7.389 19.244 -17.949 1.00 1.00 C ATOM 192 NE2 HIS A 89 -6.780 18.964 -16.776 1.00 1.00 N ATOM 0 H HIS A 89 -5.177 15.292 -17.514 1.00 1.00 H new ATOM 0 HA HIS A 89 -5.924 15.836 -20.279 1.00 1.00 H new ATOM 0 HB2 HIS A 89 -3.734 17.022 -18.493 1.00 1.00 H new ATOM 0 HB3 HIS A 89 -4.298 17.694 -20.010 1.00 1.00 H new ATOM 0 HD2 HIS A 89 -5.007 17.740 -16.297 1.00 1.00 H new ATOM 0 HE1 HIS A 89 -8.273 19.853 -18.070 1.00 1.00 H new ATOM 0 HE2 HIS A 89 -7.074 19.298 -15.858 1.00 1.00 H new ATOM 201 N THR A 90 -3.327 14.045 -19.593 1.00 1.00 N ATOM 202 CA THR A 90 -2.120 13.353 -20.100 1.00 1.00 C ATOM 203 C THR A 90 -2.206 11.823 -20.058 1.00 1.00 C ATOM 204 O THR A 90 -1.440 11.150 -20.753 1.00 1.00 O ATOM 205 CB THR A 90 -0.868 13.790 -19.320 1.00 1.00 C ATOM 206 OG1 THR A 90 -0.969 13.337 -17.992 1.00 1.00 O ATOM 207 CG2 THR A 90 -0.688 15.303 -19.244 1.00 1.00 C ATOM 0 H THR A 90 -3.607 13.737 -18.662 1.00 1.00 H new ATOM 0 HA THR A 90 -2.051 13.648 -21.147 1.00 1.00 H new ATOM 0 HB THR A 90 -0.021 13.364 -19.857 1.00 1.00 H new ATOM 0 HG1 THR A 90 -0.101 13.433 -17.547 1.00 1.00 H new ATOM 0 HG21 THR A 90 0.215 15.534 -18.679 1.00 1.00 H new ATOM 0 HG22 THR A 90 -0.600 15.710 -20.251 1.00 1.00 H new ATOM 0 HG23 THR A 90 -1.550 15.747 -18.747 1.00 1.00 H new ATOM 215 N GLY A 91 -3.132 11.255 -19.270 1.00 1.00 N ATOM 216 CA GLY A 91 -3.238 9.808 -19.045 1.00 1.00 C ATOM 217 C GLY A 91 -2.113 9.220 -18.171 1.00 1.00 C ATOM 218 O GLY A 91 -1.966 7.999 -18.089 1.00 1.00 O ATOM 0 H GLY A 91 -3.835 11.795 -18.766 1.00 1.00 H new ATOM 0 HA2 GLY A 91 -4.198 9.594 -18.574 1.00 1.00 H new ATOM 0 HA3 GLY A 91 -3.236 9.301 -20.010 1.00 1.00 H new ATOM 222 N GLU A 92 -1.308 10.069 -17.527 1.00 1.00 N ATOM 223 CA GLU A 92 -0.281 9.702 -16.572 1.00 1.00 C ATOM 224 C GLU A 92 -0.924 9.383 -15.220 1.00 1.00 C ATOM 225 O GLU A 92 -1.933 9.962 -14.816 1.00 1.00 O ATOM 226 CB GLU A 92 0.682 10.880 -16.364 1.00 1.00 C ATOM 227 CG GLU A 92 1.542 11.258 -17.573 1.00 1.00 C ATOM 228 CD GLU A 92 2.342 12.550 -17.298 1.00 1.00 C ATOM 229 OE1 GLU A 92 1.738 13.569 -16.877 1.00 1.00 O ATOM 230 OE2 GLU A 92 3.579 12.549 -17.520 1.00 1.00 O ATOM 0 H GLU A 92 -1.364 11.077 -17.670 1.00 1.00 H new ATOM 0 HA GLU A 92 0.255 8.834 -16.957 1.00 1.00 H new ATOM 0 HB2 GLU A 92 0.100 11.753 -16.069 1.00 1.00 H new ATOM 0 HB3 GLU A 92 1.344 10.641 -15.531 1.00 1.00 H new ATOM 0 HG2 GLU A 92 2.228 10.443 -17.805 1.00 1.00 H new ATOM 0 HG3 GLU A 92 0.906 11.398 -18.447 1.00 1.00 H new ATOM 237 N VAL A 93 -0.263 8.504 -14.485 1.00 1.00 N ATOM 238 CA VAL A 93 -0.560 8.122 -13.102 1.00 1.00 C ATOM 239 C VAL A 93 0.744 8.138 -12.290 1.00 1.00 C ATOM 240 O VAL A 93 1.842 7.955 -12.820 1.00 1.00 O ATOM 241 CB VAL A 93 -1.207 6.725 -13.057 1.00 1.00 C ATOM 242 CG1 VAL A 93 -1.735 6.315 -11.667 1.00 1.00 C ATOM 243 CG2 VAL A 93 -2.387 6.628 -14.035 1.00 1.00 C ATOM 0 H VAL A 93 0.546 8.004 -14.855 1.00 1.00 H new ATOM 0 HA VAL A 93 -1.265 8.832 -12.671 1.00 1.00 H new ATOM 0 HB VAL A 93 -0.398 6.048 -13.332 1.00 1.00 H new ATOM 0 HG11 VAL A 93 -2.174 5.319 -11.724 1.00 1.00 H new ATOM 0 HG12 VAL A 93 -0.912 6.308 -10.953 1.00 1.00 H new ATOM 0 HG13 VAL A 93 -2.493 7.028 -11.341 1.00 1.00 H new ATOM 0 HG21 VAL A 93 -2.823 5.631 -13.981 1.00 1.00 H new ATOM 0 HG22 VAL A 93 -3.141 7.369 -13.770 1.00 1.00 H new ATOM 0 HG23 VAL A 93 -2.035 6.815 -15.049 1.00 1.00 H new ATOM 253 N ILE A 94 0.601 8.333 -10.986 1.00 1.00 N ATOM 254 CA ILE A 94 1.655 8.344 -9.967 1.00 1.00 C ATOM 255 C ILE A 94 1.122 7.730 -8.672 1.00 1.00 C ATOM 256 O ILE A 94 -0.086 7.607 -8.485 1.00 1.00 O ATOM 257 CB ILE A 94 2.175 9.769 -9.630 1.00 1.00 C ATOM 258 CG1 ILE A 94 1.536 10.925 -10.431 1.00 1.00 C ATOM 259 CG2 ILE A 94 3.708 9.819 -9.737 1.00 1.00 C ATOM 260 CD1 ILE A 94 1.921 12.296 -9.872 1.00 1.00 C ATOM 0 H ILE A 94 -0.319 8.500 -10.578 1.00 1.00 H new ATOM 0 HA ILE A 94 2.483 7.770 -10.384 1.00 1.00 H new ATOM 0 HB ILE A 94 1.857 9.943 -8.602 1.00 1.00 H new ATOM 0 HG12 ILE A 94 1.848 10.859 -11.473 1.00 1.00 H new ATOM 0 HG13 ILE A 94 0.451 10.820 -10.416 1.00 1.00 H new ATOM 0 HG21 ILE A 94 4.057 10.824 -9.498 1.00 1.00 H new ATOM 0 HG22 ILE A 94 4.145 9.107 -9.037 1.00 1.00 H new ATOM 0 HG23 ILE A 94 4.010 9.562 -10.752 1.00 1.00 H new ATOM 0 HD11 ILE A 94 1.448 13.077 -10.467 1.00 1.00 H new ATOM 0 HD12 ILE A 94 1.586 12.375 -8.838 1.00 1.00 H new ATOM 0 HD13 ILE A 94 3.004 12.414 -9.912 1.00 1.00 H new ATOM 272 N GLU A 95 2.037 7.458 -7.747 1.00 1.00 N ATOM 273 CA GLU A 95 1.813 7.006 -6.373 1.00 1.00 C ATOM 274 C GLU A 95 2.908 7.572 -5.460 1.00 1.00 C ATOM 275 O GLU A 95 4.094 7.303 -5.672 1.00 1.00 O ATOM 276 CB GLU A 95 1.887 5.476 -6.320 1.00 1.00 C ATOM 277 CG GLU A 95 0.569 4.822 -6.720 1.00 1.00 C ATOM 278 CD GLU A 95 0.703 3.288 -6.796 1.00 1.00 C ATOM 279 OE1 GLU A 95 0.989 2.640 -5.760 1.00 1.00 O ATOM 280 OE2 GLU A 95 0.528 2.715 -7.900 1.00 1.00 O ATOM 0 H GLU A 95 3.032 7.554 -7.952 1.00 1.00 H new ATOM 0 HA GLU A 95 0.833 7.349 -6.042 1.00 1.00 H new ATOM 0 HB2 GLU A 95 2.679 5.129 -6.984 1.00 1.00 H new ATOM 0 HB3 GLU A 95 2.155 5.162 -5.311 1.00 1.00 H new ATOM 0 HG2 GLU A 95 -0.204 5.086 -5.998 1.00 1.00 H new ATOM 0 HG3 GLU A 95 0.248 5.209 -7.687 1.00 1.00 H new ATOM 287 N THR A 96 2.519 8.359 -4.455 1.00 1.00 N ATOM 288 CA THR A 96 3.449 9.003 -3.506 1.00 1.00 C ATOM 289 C THR A 96 2.790 9.107 -2.124 1.00 1.00 C ATOM 290 O THR A 96 1.568 9.214 -2.027 1.00 1.00 O ATOM 291 CB THR A 96 3.936 10.394 -3.993 1.00 1.00 C ATOM 292 OG1 THR A 96 3.304 11.447 -3.295 1.00 1.00 O ATOM 293 CG2 THR A 96 3.707 10.706 -5.483 1.00 1.00 C ATOM 0 H THR A 96 1.539 8.574 -4.269 1.00 1.00 H new ATOM 0 HA THR A 96 4.337 8.374 -3.439 1.00 1.00 H new ATOM 0 HB THR A 96 5.008 10.333 -3.805 1.00 1.00 H new ATOM 0 HG1 THR A 96 3.637 12.306 -3.628 1.00 1.00 H new ATOM 0 HG21 THR A 96 4.086 11.703 -5.708 1.00 1.00 H new ATOM 0 HG22 THR A 96 4.232 9.971 -6.093 1.00 1.00 H new ATOM 0 HG23 THR A 96 2.640 10.665 -5.704 1.00 1.00 H new ATOM 301 N LYS A 97 3.563 9.069 -1.035 1.00 1.00 N ATOM 302 CA LYS A 97 3.047 9.245 0.341 1.00 1.00 C ATOM 303 C LYS A 97 3.114 10.721 0.798 1.00 1.00 C ATOM 304 O LYS A 97 2.945 11.017 1.984 1.00 1.00 O ATOM 305 CB LYS A 97 3.828 8.334 1.302 1.00 1.00 C ATOM 306 CG LYS A 97 3.874 6.851 0.890 1.00 1.00 C ATOM 307 CD LYS A 97 4.939 6.056 1.664 1.00 1.00 C ATOM 308 CE LYS A 97 5.275 4.712 1.001 1.00 1.00 C ATOM 309 NZ LYS A 97 6.079 4.893 -0.242 1.00 1.00 N ATOM 0 H LYS A 97 4.571 8.915 -1.075 1.00 1.00 H new ATOM 0 HA LYS A 97 1.995 8.961 0.352 1.00 1.00 H new ATOM 0 HB2 LYS A 97 4.849 8.706 1.384 1.00 1.00 H new ATOM 0 HB3 LYS A 97 3.382 8.408 2.294 1.00 1.00 H new ATOM 0 HG2 LYS A 97 2.896 6.400 1.058 1.00 1.00 H new ATOM 0 HG3 LYS A 97 4.078 6.780 -0.178 1.00 1.00 H new ATOM 0 HD2 LYS A 97 5.847 6.654 1.743 1.00 1.00 H new ATOM 0 HD3 LYS A 97 4.586 5.877 2.680 1.00 1.00 H new ATOM 0 HE2 LYS A 97 5.828 4.088 1.704 1.00 1.00 H new ATOM 0 HE3 LYS A 97 4.352 4.183 0.763 1.00 1.00 H new ATOM 0 HZ1 LYS A 97 6.400 3.966 -0.586 1.00 1.00 H new ATOM 0 HZ2 LYS A 97 5.494 5.349 -0.971 1.00 1.00 H new ATOM 0 HZ3 LYS A 97 6.905 5.491 -0.037 1.00 1.00 H new ATOM 323 N GLY A 98 3.414 11.624 -0.140 1.00 1.00 N ATOM 324 CA GLY A 98 3.716 13.037 0.063 1.00 1.00 C ATOM 325 C GLY A 98 5.027 13.479 -0.596 1.00 1.00 C ATOM 326 O GLY A 98 5.608 12.768 -1.426 1.00 1.00 O ATOM 0 H GLY A 98 3.454 11.366 -1.126 1.00 1.00 H new ATOM 0 HA2 GLY A 98 2.897 13.637 -0.335 1.00 1.00 H new ATOM 0 HA3 GLY A 98 3.769 13.240 1.133 1.00 1.00 H new ATOM 330 N GLY A 99 5.486 14.665 -0.202 1.00 1.00 N ATOM 331 CA GLY A 99 6.797 15.215 -0.526 1.00 1.00 C ATOM 332 C GLY A 99 6.983 15.774 -1.946 1.00 1.00 C ATOM 333 O GLY A 99 6.181 15.575 -2.861 1.00 1.00 O ATOM 0 H GLY A 99 4.929 15.294 0.376 1.00 1.00 H new ATOM 0 HA2 GLY A 99 7.016 16.012 0.184 1.00 1.00 H new ATOM 0 HA3 GLY A 99 7.541 14.434 -0.368 1.00 1.00 H new ATOM 337 N ASN A 100 8.103 16.480 -2.106 1.00 1.00 N ATOM 338 CA ASN A 100 8.675 16.958 -3.363 1.00 1.00 C ATOM 339 C ASN A 100 8.910 15.749 -4.305 1.00 1.00 C ATOM 340 O ASN A 100 9.830 14.956 -4.097 1.00 1.00 O ATOM 341 CB ASN A 100 9.952 17.733 -2.971 1.00 1.00 C ATOM 342 CG ASN A 100 11.013 17.939 -4.042 1.00 1.00 C ATOM 343 OD1 ASN A 100 10.801 17.796 -5.239 1.00 1.00 O ATOM 344 ND2 ASN A 100 12.197 18.307 -3.604 1.00 1.00 N ATOM 0 H ASN A 100 8.673 16.751 -1.305 1.00 1.00 H new ATOM 0 HA ASN A 100 8.024 17.629 -3.924 1.00 1.00 H new ATOM 0 HB2 ASN A 100 9.649 18.714 -2.606 1.00 1.00 H new ATOM 0 HB3 ASN A 100 10.417 17.211 -2.135 1.00 1.00 H new ATOM 0 HD21 ASN A 100 12.955 18.478 -4.265 1.00 1.00 H new ATOM 0 HD22 ASN A 100 12.358 18.422 -2.603 1.00 1.00 H new ATOM 351 N HIS A 101 8.021 15.566 -5.298 1.00 1.00 N ATOM 352 CA HIS A 101 8.099 14.505 -6.319 1.00 1.00 C ATOM 353 C HIS A 101 7.916 15.085 -7.736 1.00 1.00 C ATOM 354 O HIS A 101 6.994 15.869 -7.950 1.00 1.00 O ATOM 355 CB HIS A 101 7.095 13.394 -5.946 1.00 1.00 C ATOM 356 CG HIS A 101 7.301 12.103 -6.702 1.00 1.00 C ATOM 357 ND1 HIS A 101 8.232 11.115 -6.415 1.00 1.00 N ATOM 358 CD2 HIS A 101 6.590 11.692 -7.796 1.00 1.00 C ATOM 359 CE1 HIS A 101 8.088 10.130 -7.322 1.00 1.00 C ATOM 360 NE2 HIS A 101 7.101 10.461 -8.179 1.00 1.00 N ATOM 0 H HIS A 101 7.206 16.168 -5.416 1.00 1.00 H new ATOM 0 HA HIS A 101 9.090 14.052 -6.337 1.00 1.00 H new ATOM 0 HB2 HIS A 101 7.171 13.194 -4.877 1.00 1.00 H new ATOM 0 HB3 HIS A 101 6.083 13.755 -6.132 1.00 1.00 H new ATOM 0 HD2 HIS A 101 5.782 12.226 -8.273 1.00 1.00 H new ATOM 0 HE1 HIS A 101 8.670 9.221 -7.357 1.00 1.00 H new ATOM 0 HE2 HIS A 101 6.785 9.903 -8.972 1.00 1.00 H new ATOM 369 N LYS A 102 8.751 14.673 -8.704 1.00 1.00 N ATOM 370 CA LYS A 102 8.881 15.264 -10.061 1.00 1.00 C ATOM 371 C LYS A 102 7.553 15.466 -10.806 1.00 1.00 C ATOM 372 O LYS A 102 7.103 16.598 -10.951 1.00 1.00 O ATOM 373 CB LYS A 102 9.944 14.450 -10.832 1.00 1.00 C ATOM 374 CG LYS A 102 10.521 15.182 -12.034 1.00 1.00 C ATOM 375 CD LYS A 102 9.719 14.955 -13.317 1.00 1.00 C ATOM 376 CE LYS A 102 10.462 15.777 -14.352 1.00 1.00 C ATOM 377 NZ LYS A 102 9.879 15.629 -15.714 1.00 1.00 N ATOM 0 H LYS A 102 9.384 13.886 -8.564 1.00 1.00 H new ATOM 0 HA LYS A 102 9.224 16.295 -9.969 1.00 1.00 H new ATOM 0 HB2 LYS A 102 10.755 14.192 -10.151 1.00 1.00 H new ATOM 0 HB3 LYS A 102 9.499 13.513 -11.167 1.00 1.00 H new ATOM 0 HG2 LYS A 102 10.556 16.250 -11.819 1.00 1.00 H new ATOM 0 HG3 LYS A 102 11.549 14.855 -12.192 1.00 1.00 H new ATOM 0 HD2 LYS A 102 9.689 13.900 -13.589 1.00 1.00 H new ATOM 0 HD3 LYS A 102 8.686 15.286 -13.208 1.00 1.00 H new ATOM 0 HE2 LYS A 102 10.441 16.828 -14.062 1.00 1.00 H new ATOM 0 HE3 LYS A 102 11.508 15.473 -14.372 1.00 1.00 H new ATOM 0 HZ1 LYS A 102 10.215 16.403 -16.321 1.00 1.00 H new ATOM 0 HZ2 LYS A 102 10.173 14.718 -16.120 1.00 1.00 H new ATOM 0 HZ3 LYS A 102 8.841 15.662 -15.653 1.00 1.00 H new ATOM 391 N THR A 103 6.878 14.392 -11.221 1.00 1.00 N ATOM 392 CA THR A 103 5.643 14.485 -12.038 1.00 1.00 C ATOM 393 C THR A 103 4.520 15.213 -11.296 1.00 1.00 C ATOM 394 O THR A 103 3.830 16.058 -11.867 1.00 1.00 O ATOM 395 CB THR A 103 5.165 13.098 -12.487 1.00 1.00 C ATOM 396 OG1 THR A 103 6.228 12.439 -13.143 1.00 1.00 O ATOM 397 CG2 THR A 103 3.988 13.215 -13.451 1.00 1.00 C ATOM 0 H THR A 103 7.161 13.435 -11.008 1.00 1.00 H new ATOM 0 HA THR A 103 5.897 15.070 -12.922 1.00 1.00 H new ATOM 0 HB THR A 103 4.845 12.536 -11.609 1.00 1.00 H new ATOM 0 HG1 THR A 103 5.933 11.550 -13.433 1.00 1.00 H new ATOM 0 HG21 THR A 103 3.667 12.219 -13.755 1.00 1.00 H new ATOM 0 HG22 THR A 103 3.163 13.727 -12.957 1.00 1.00 H new ATOM 0 HG23 THR A 103 4.293 13.782 -14.330 1.00 1.00 H new ATOM 405 N LEU A 104 4.394 14.951 -9.989 1.00 1.00 N ATOM 406 CA LEU A 104 3.421 15.598 -9.103 1.00 1.00 C ATOM 407 C LEU A 104 3.605 17.128 -9.081 1.00 1.00 C ATOM 408 O LEU A 104 2.622 17.866 -9.128 1.00 1.00 O ATOM 409 CB LEU A 104 3.557 14.952 -7.706 1.00 1.00 C ATOM 410 CG LEU A 104 2.528 15.397 -6.651 1.00 1.00 C ATOM 411 CD1 LEU A 104 1.099 15.064 -7.077 1.00 1.00 C ATOM 412 CD2 LEU A 104 2.807 14.675 -5.334 1.00 1.00 C ATOM 0 H LEU A 104 4.979 14.268 -9.508 1.00 1.00 H new ATOM 0 HA LEU A 104 2.406 15.443 -9.469 1.00 1.00 H new ATOM 0 HB2 LEU A 104 3.486 13.870 -7.820 1.00 1.00 H new ATOM 0 HB3 LEU A 104 4.555 15.167 -7.324 1.00 1.00 H new ATOM 0 HG LEU A 104 2.621 16.477 -6.539 1.00 1.00 H new ATOM 0 HD11 LEU A 104 0.403 15.394 -6.306 1.00 1.00 H new ATOM 0 HD12 LEU A 104 0.871 15.573 -8.014 1.00 1.00 H new ATOM 0 HD13 LEU A 104 1.002 13.987 -7.216 1.00 1.00 H new ATOM 0 HD21 LEU A 104 2.079 14.989 -4.586 1.00 1.00 H new ATOM 0 HD22 LEU A 104 2.730 13.598 -5.486 1.00 1.00 H new ATOM 0 HD23 LEU A 104 3.811 14.922 -4.989 1.00 1.00 H new ATOM 424 N LYS A 105 4.857 17.613 -9.086 1.00 1.00 N ATOM 425 CA LYS A 105 5.175 19.045 -9.163 1.00 1.00 C ATOM 426 C LYS A 105 4.797 19.650 -10.513 1.00 1.00 C ATOM 427 O LYS A 105 4.304 20.774 -10.548 1.00 1.00 O ATOM 428 CB LYS A 105 6.666 19.262 -8.824 1.00 1.00 C ATOM 429 CG LYS A 105 7.145 20.724 -8.901 1.00 1.00 C ATOM 430 CD LYS A 105 6.444 21.708 -7.945 1.00 1.00 C ATOM 431 CE LYS A 105 6.866 21.475 -6.487 1.00 1.00 C ATOM 432 NZ LYS A 105 6.187 22.427 -5.563 1.00 1.00 N ATOM 0 H LYS A 105 5.683 17.016 -9.036 1.00 1.00 H new ATOM 0 HA LYS A 105 4.571 19.573 -8.425 1.00 1.00 H new ATOM 0 HB2 LYS A 105 6.853 18.887 -7.818 1.00 1.00 H new ATOM 0 HB3 LYS A 105 7.269 18.662 -9.505 1.00 1.00 H new ATOM 0 HG2 LYS A 105 8.215 20.748 -8.696 1.00 1.00 H new ATOM 0 HG3 LYS A 105 7.008 21.079 -9.923 1.00 1.00 H new ATOM 0 HD2 LYS A 105 6.683 22.731 -8.235 1.00 1.00 H new ATOM 0 HD3 LYS A 105 5.363 21.596 -8.034 1.00 1.00 H new ATOM 0 HE2 LYS A 105 6.627 20.452 -6.197 1.00 1.00 H new ATOM 0 HE3 LYS A 105 7.946 21.587 -6.397 1.00 1.00 H new ATOM 0 HZ1 LYS A 105 6.494 22.242 -4.587 1.00 1.00 H new ATOM 0 HZ2 LYS A 105 6.435 23.402 -5.825 1.00 1.00 H new ATOM 0 HZ3 LYS A 105 5.157 22.302 -5.631 1.00 1.00 H new ATOM 446 N GLU A 106 4.947 18.918 -11.616 1.00 1.00 N ATOM 447 CA GLU A 106 4.590 19.451 -12.936 1.00 1.00 C ATOM 448 C GLU A 106 3.090 19.660 -13.060 1.00 1.00 C ATOM 449 O GLU A 106 2.633 20.685 -13.547 1.00 1.00 O ATOM 450 CB GLU A 106 5.028 18.533 -14.075 1.00 1.00 C ATOM 451 CG GLU A 106 6.465 18.074 -13.912 1.00 1.00 C ATOM 452 CD GLU A 106 7.064 17.578 -15.238 1.00 1.00 C ATOM 453 OE1 GLU A 106 7.455 18.417 -16.084 1.00 1.00 O ATOM 454 OE2 GLU A 106 7.203 16.346 -15.429 1.00 1.00 O ATOM 0 H GLU A 106 5.309 17.964 -11.626 1.00 1.00 H new ATOM 0 HA GLU A 106 5.116 20.402 -13.019 1.00 1.00 H new ATOM 0 HB2 GLU A 106 4.372 17.664 -14.113 1.00 1.00 H new ATOM 0 HB3 GLU A 106 4.920 19.056 -15.025 1.00 1.00 H new ATOM 0 HG2 GLU A 106 7.067 18.897 -13.527 1.00 1.00 H new ATOM 0 HG3 GLU A 106 6.509 17.274 -13.173 1.00 1.00 H new ATOM 461 N TRP A 107 2.320 18.702 -12.561 1.00 1.00 N ATOM 462 CA TRP A 107 0.857 18.819 -12.538 1.00 1.00 C ATOM 463 C TRP A 107 0.370 20.008 -11.692 1.00 1.00 C ATOM 464 O TRP A 107 -0.564 20.710 -12.086 1.00 1.00 O ATOM 465 CB TRP A 107 0.228 17.517 -12.049 1.00 1.00 C ATOM 466 CG TRP A 107 0.451 16.259 -12.834 1.00 1.00 C ATOM 467 CD1 TRP A 107 1.233 16.080 -13.928 1.00 1.00 C ATOM 468 CD2 TRP A 107 -0.135 14.954 -12.551 1.00 1.00 C ATOM 469 NE1 TRP A 107 1.192 14.751 -14.308 1.00 1.00 N ATOM 470 CE2 TRP A 107 0.446 14.001 -13.432 1.00 1.00 C ATOM 471 CE3 TRP A 107 -1.095 14.478 -11.634 1.00 1.00 C ATOM 472 CZ2 TRP A 107 0.179 12.632 -13.337 1.00 1.00 C ATOM 473 CZ3 TRP A 107 -1.451 13.115 -11.606 1.00 1.00 C ATOM 474 CH2 TRP A 107 -0.793 12.188 -12.433 1.00 1.00 C ATOM 0 H TRP A 107 2.678 17.833 -12.165 1.00 1.00 H new ATOM 0 HA TRP A 107 0.536 19.010 -13.562 1.00 1.00 H new ATOM 0 HB2 TRP A 107 0.587 17.339 -11.035 1.00 1.00 H new ATOM 0 HB3 TRP A 107 -0.848 17.677 -11.983 1.00 1.00 H new ATOM 0 HD1 TRP A 107 1.799 16.854 -14.424 1.00 1.00 H new ATOM 0 HE1 TRP A 107 1.657 14.375 -15.134 1.00 1.00 H new ATOM 0 HE3 TRP A 107 -1.563 15.166 -10.945 1.00 1.00 H new ATOM 0 HZ2 TRP A 107 0.716 11.926 -13.953 1.00 1.00 H new ATOM 0 HZ3 TRP A 107 -2.236 12.780 -10.944 1.00 1.00 H new ATOM 0 HH2 TRP A 107 -1.036 11.138 -12.371 1.00 1.00 H new ATOM 485 N LYS A 108 1.036 20.301 -10.565 1.00 1.00 N ATOM 486 CA LYS A 108 0.756 21.514 -9.771 1.00 1.00 C ATOM 487 C LYS A 108 1.091 22.797 -10.539 1.00 1.00 C ATOM 488 O LYS A 108 0.372 23.785 -10.412 1.00 1.00 O ATOM 489 CB LYS A 108 1.547 21.510 -8.457 1.00 1.00 C ATOM 490 CG LYS A 108 1.025 20.460 -7.481 1.00 1.00 C ATOM 491 CD LYS A 108 1.719 20.642 -6.132 1.00 1.00 C ATOM 492 CE LYS A 108 1.328 19.490 -5.206 1.00 1.00 C ATOM 493 NZ LYS A 108 1.854 19.715 -3.840 1.00 1.00 N ATOM 0 H LYS A 108 1.776 19.714 -10.179 1.00 1.00 H new ATOM 0 HA LYS A 108 -0.313 21.499 -9.560 1.00 1.00 H new ATOM 0 HB2 LYS A 108 2.599 21.319 -8.667 1.00 1.00 H new ATOM 0 HB3 LYS A 108 1.489 22.496 -7.995 1.00 1.00 H new ATOM 0 HG2 LYS A 108 -0.054 20.558 -7.365 1.00 1.00 H new ATOM 0 HG3 LYS A 108 1.214 19.459 -7.869 1.00 1.00 H new ATOM 0 HD2 LYS A 108 2.800 20.666 -6.266 1.00 1.00 H new ATOM 0 HD3 LYS A 108 1.432 21.595 -5.688 1.00 1.00 H new ATOM 0 HE2 LYS A 108 0.243 19.396 -5.172 1.00 1.00 H new ATOM 0 HE3 LYS A 108 1.717 18.551 -5.601 1.00 1.00 H new ATOM 0 HZ1 LYS A 108 1.578 18.922 -3.227 1.00 1.00 H new ATOM 0 HZ2 LYS A 108 2.891 19.781 -3.874 1.00 1.00 H new ATOM 0 HZ3 LYS A 108 1.463 20.600 -3.459 1.00 1.00 H new ATOM 507 N ALA A 109 2.157 22.781 -11.350 1.00 1.00 N ATOM 508 CA ALA A 109 2.535 23.910 -12.189 1.00 1.00 C ATOM 509 C ALA A 109 1.489 24.148 -13.287 1.00 1.00 C ATOM 510 O ALA A 109 1.025 25.271 -13.508 1.00 1.00 O ATOM 511 CB ALA A 109 3.901 23.625 -12.829 1.00 1.00 C ATOM 0 H ALA A 109 2.780 21.978 -11.438 1.00 1.00 H new ATOM 0 HA ALA A 109 2.592 24.806 -11.571 1.00 1.00 H new ATOM 0 HB1 ALA A 109 4.190 24.466 -13.459 1.00 1.00 H new ATOM 0 HB2 ALA A 109 4.647 23.484 -12.047 1.00 1.00 H new ATOM 0 HB3 ALA A 109 3.837 22.722 -13.437 1.00 1.00 H new ATOM 517 N LYS A 110 1.132 23.055 -13.975 1.00 1.00 N ATOM 518 CA LYS A 110 0.317 23.043 -15.174 1.00 1.00 C ATOM 519 C LYS A 110 -1.156 23.411 -14.925 1.00 1.00 C ATOM 520 O LYS A 110 -1.747 24.108 -15.751 1.00 1.00 O ATOM 521 CB LYS A 110 0.423 21.672 -15.856 1.00 1.00 C ATOM 522 CG LYS A 110 1.694 21.474 -16.695 1.00 1.00 C ATOM 523 CD LYS A 110 1.587 20.112 -17.402 1.00 1.00 C ATOM 524 CE LYS A 110 2.840 19.664 -18.160 1.00 1.00 C ATOM 525 NZ LYS A 110 3.159 20.533 -19.329 1.00 1.00 N ATOM 0 H LYS A 110 1.422 22.120 -13.690 1.00 1.00 H new ATOM 0 HA LYS A 110 0.710 23.820 -15.829 1.00 1.00 H new ATOM 0 HB2 LYS A 110 0.383 20.896 -15.091 1.00 1.00 H new ATOM 0 HB3 LYS A 110 -0.446 21.532 -16.498 1.00 1.00 H new ATOM 0 HG2 LYS A 110 1.797 22.276 -17.426 1.00 1.00 H new ATOM 0 HG3 LYS A 110 2.579 21.506 -16.060 1.00 1.00 H new ATOM 0 HD2 LYS A 110 1.343 19.354 -16.658 1.00 1.00 H new ATOM 0 HD3 LYS A 110 0.753 20.150 -18.103 1.00 1.00 H new ATOM 0 HE2 LYS A 110 3.689 19.659 -17.476 1.00 1.00 H new ATOM 0 HE3 LYS A 110 2.702 18.639 -18.504 1.00 1.00 H new ATOM 0 HZ1 LYS A 110 4.016 20.180 -19.801 1.00 1.00 H new ATOM 0 HZ2 LYS A 110 2.364 20.519 -19.999 1.00 1.00 H new ATOM 0 HZ3 LYS A 110 3.320 21.508 -19.003 1.00 1.00 H new ATOM 539 N TRP A 111 -1.726 22.973 -13.792 1.00 1.00 N ATOM 540 CA TRP A 111 -3.152 23.160 -13.456 1.00 1.00 C ATOM 541 C TRP A 111 -3.387 23.652 -12.017 1.00 1.00 C ATOM 542 O TRP A 111 -4.029 24.690 -11.840 1.00 1.00 O ATOM 543 CB TRP A 111 -3.934 21.864 -13.725 1.00 1.00 C ATOM 544 CG TRP A 111 -3.805 21.325 -15.119 1.00 1.00 C ATOM 545 CD1 TRP A 111 -4.473 21.769 -16.207 1.00 1.00 C ATOM 546 CD2 TRP A 111 -2.896 20.295 -15.606 1.00 1.00 C ATOM 547 NE1 TRP A 111 -4.027 21.100 -17.332 1.00 1.00 N ATOM 548 CE2 TRP A 111 -3.034 20.196 -17.021 1.00 1.00 C ATOM 549 CE3 TRP A 111 -1.941 19.464 -14.993 1.00 1.00 C ATOM 550 CZ2 TRP A 111 -2.253 19.318 -17.790 1.00 1.00 C ATOM 551 CZ3 TRP A 111 -1.136 18.597 -15.756 1.00 1.00 C ATOM 552 CH2 TRP A 111 -1.299 18.509 -17.149 1.00 1.00 C ATOM 0 H TRP A 111 -1.205 22.472 -13.072 1.00 1.00 H new ATOM 0 HA TRP A 111 -3.523 23.953 -14.106 1.00 1.00 H new ATOM 0 HB2 TRP A 111 -3.596 21.101 -13.024 1.00 1.00 H new ATOM 0 HB3 TRP A 111 -4.989 22.044 -13.517 1.00 1.00 H new ATOM 0 HD1 TRP A 111 -5.239 22.531 -16.199 1.00 1.00 H new ATOM 0 HE1 TRP A 111 -4.387 21.256 -18.273 1.00 1.00 H new ATOM 0 HE3 TRP A 111 -1.823 19.491 -13.920 1.00 1.00 H new ATOM 0 HZ2 TRP A 111 -2.384 19.265 -18.861 1.00 1.00 H new ATOM 0 HZ3 TRP A 111 -0.386 17.994 -15.266 1.00 1.00 H new ATOM 0 HH2 TRP A 111 -0.694 17.823 -17.724 1.00 1.00 H new ATOM 563 N GLY A 112 -2.862 22.955 -10.998 1.00 1.00 N ATOM 564 CA GLY A 112 -2.883 23.420 -9.598 1.00 1.00 C ATOM 565 C GLY A 112 -2.981 22.305 -8.547 1.00 1.00 C ATOM 566 O GLY A 112 -3.487 21.223 -8.847 1.00 1.00 O ATOM 0 H GLY A 112 -2.409 22.049 -11.120 1.00 1.00 H new ATOM 0 HA2 GLY A 112 -1.979 23.999 -9.409 1.00 1.00 H new ATOM 0 HA3 GLY A 112 -3.727 24.097 -9.468 1.00 1.00 H new ATOM 570 N PRO A 113 -2.555 22.542 -7.292 1.00 1.00 N ATOM 571 CA PRO A 113 -2.591 21.528 -6.232 1.00 1.00 C ATOM 572 C PRO A 113 -4.010 21.068 -5.860 1.00 1.00 C ATOM 573 O PRO A 113 -4.207 19.908 -5.510 1.00 1.00 O ATOM 574 CB PRO A 113 -1.855 22.141 -5.036 1.00 1.00 C ATOM 575 CG PRO A 113 -1.929 23.647 -5.286 1.00 1.00 C ATOM 576 CD PRO A 113 -1.942 23.771 -6.806 1.00 1.00 C ATOM 0 HA PRO A 113 -2.108 20.614 -6.578 1.00 1.00 H new ATOM 0 HB2 PRO A 113 -2.330 21.869 -4.093 1.00 1.00 H new ATOM 0 HB3 PRO A 113 -0.822 21.796 -4.983 1.00 1.00 H new ATOM 0 HG2 PRO A 113 -2.825 24.081 -4.843 1.00 1.00 H new ATOM 0 HG3 PRO A 113 -1.075 24.166 -4.851 1.00 1.00 H new ATOM 0 HD2 PRO A 113 -2.510 24.645 -7.123 1.00 1.00 H new ATOM 0 HD3 PRO A 113 -0.932 23.888 -7.199 1.00 1.00 H new ATOM 584 N GLU A 114 -5.008 21.946 -5.994 1.00 1.00 N ATOM 585 CA GLU A 114 -6.424 21.629 -5.748 1.00 1.00 C ATOM 586 C GLU A 114 -6.922 20.553 -6.712 1.00 1.00 C ATOM 587 O GLU A 114 -7.543 19.565 -6.323 1.00 1.00 O ATOM 588 CB GLU A 114 -7.288 22.877 -5.953 1.00 1.00 C ATOM 589 CG GLU A 114 -6.737 24.135 -5.280 1.00 1.00 C ATOM 590 CD GLU A 114 -7.761 25.286 -5.322 1.00 1.00 C ATOM 591 OE1 GLU A 114 -7.768 26.066 -6.307 1.00 1.00 O ATOM 592 OE2 GLU A 114 -8.566 25.424 -4.367 1.00 1.00 O ATOM 0 H GLU A 114 -4.856 22.913 -6.281 1.00 1.00 H new ATOM 0 HA GLU A 114 -6.503 21.270 -4.722 1.00 1.00 H new ATOM 0 HB2 GLU A 114 -7.389 23.064 -7.022 1.00 1.00 H new ATOM 0 HB3 GLU A 114 -8.289 22.680 -5.568 1.00 1.00 H new ATOM 0 HG2 GLU A 114 -6.479 23.913 -4.245 1.00 1.00 H new ATOM 0 HG3 GLU A 114 -5.818 24.444 -5.779 1.00 1.00 H new ATOM 599 N ALA A 115 -6.590 20.760 -7.988 1.00 1.00 N ATOM 600 CA ALA A 115 -6.885 19.850 -9.088 1.00 1.00 C ATOM 601 C ALA A 115 -6.249 18.483 -8.821 1.00 1.00 C ATOM 602 O ALA A 115 -6.908 17.446 -8.802 1.00 1.00 O ATOM 603 CB ALA A 115 -6.320 20.452 -10.378 1.00 1.00 C ATOM 0 H ALA A 115 -6.091 21.596 -8.291 1.00 1.00 H new ATOM 0 HA ALA A 115 -7.962 19.714 -9.183 1.00 1.00 H new ATOM 0 HB1 ALA A 115 -6.531 19.785 -11.214 1.00 1.00 H new ATOM 0 HB2 ALA A 115 -6.784 21.421 -10.561 1.00 1.00 H new ATOM 0 HB3 ALA A 115 -5.242 20.579 -10.278 1.00 1.00 H new ATOM 609 N VAL A 116 -4.947 18.533 -8.540 1.00 1.00 N ATOM 610 CA VAL A 116 -4.082 17.391 -8.318 1.00 1.00 C ATOM 611 C VAL A 116 -4.588 16.507 -7.176 1.00 1.00 C ATOM 612 O VAL A 116 -4.742 15.300 -7.354 1.00 1.00 O ATOM 613 CB VAL A 116 -2.654 17.911 -8.094 1.00 1.00 C ATOM 614 CG1 VAL A 116 -1.674 16.891 -7.513 1.00 1.00 C ATOM 615 CG2 VAL A 116 -2.098 18.413 -9.434 1.00 1.00 C ATOM 0 H VAL A 116 -4.449 19.419 -8.459 1.00 1.00 H new ATOM 0 HA VAL A 116 -4.085 16.741 -9.193 1.00 1.00 H new ATOM 0 HB VAL A 116 -2.740 18.702 -7.349 1.00 1.00 H new ATOM 0 HG11 VAL A 116 -0.695 17.355 -7.393 1.00 1.00 H new ATOM 0 HG12 VAL A 116 -2.036 16.550 -6.543 1.00 1.00 H new ATOM 0 HG13 VAL A 116 -1.592 16.040 -8.189 1.00 1.00 H new ATOM 0 HG21 VAL A 116 -1.084 18.786 -9.290 1.00 1.00 H new ATOM 0 HG22 VAL A 116 -2.085 17.593 -10.153 1.00 1.00 H new ATOM 0 HG23 VAL A 116 -2.730 19.217 -9.812 1.00 1.00 H new ATOM 625 N GLU A 117 -4.938 17.101 -6.031 1.00 1.00 N ATOM 626 CA GLU A 117 -5.558 16.398 -4.902 1.00 1.00 C ATOM 627 C GLU A 117 -6.950 15.842 -5.245 1.00 1.00 C ATOM 628 O GLU A 117 -7.305 14.744 -4.813 1.00 1.00 O ATOM 629 CB GLU A 117 -5.728 17.386 -3.733 1.00 1.00 C ATOM 630 CG GLU A 117 -4.444 17.643 -2.940 1.00 1.00 C ATOM 631 CD GLU A 117 -4.274 16.564 -1.848 1.00 1.00 C ATOM 632 OE1 GLU A 117 -4.099 15.371 -2.181 1.00 1.00 O ATOM 633 OE2 GLU A 117 -4.402 16.870 -0.638 1.00 1.00 O ATOM 0 H GLU A 117 -4.797 18.097 -5.859 1.00 1.00 H new ATOM 0 HA GLU A 117 -4.906 15.563 -4.645 1.00 1.00 H new ATOM 0 HB2 GLU A 117 -6.097 18.334 -4.124 1.00 1.00 H new ATOM 0 HB3 GLU A 117 -6.490 17.002 -3.055 1.00 1.00 H new ATOM 0 HG2 GLU A 117 -3.584 17.633 -3.610 1.00 1.00 H new ATOM 0 HG3 GLU A 117 -4.480 18.632 -2.483 1.00 1.00 H new ATOM 640 N SER A 118 -7.745 16.582 -6.030 1.00 1.00 N ATOM 641 CA SER A 118 -9.113 16.178 -6.400 1.00 1.00 C ATOM 642 C SER A 118 -9.138 14.916 -7.267 1.00 1.00 C ATOM 643 O SER A 118 -10.087 14.131 -7.193 1.00 1.00 O ATOM 644 CB SER A 118 -9.868 17.306 -7.118 1.00 1.00 C ATOM 645 OG SER A 118 -10.014 18.439 -6.279 1.00 1.00 O ATOM 0 H SER A 118 -7.460 17.477 -6.427 1.00 1.00 H new ATOM 0 HA SER A 118 -9.618 15.956 -5.460 1.00 1.00 H new ATOM 0 HB2 SER A 118 -9.331 17.588 -8.024 1.00 1.00 H new ATOM 0 HB3 SER A 118 -10.851 16.950 -7.427 1.00 1.00 H new ATOM 0 HG SER A 118 -9.217 19.005 -6.352 1.00 1.00 H new ATOM 651 N TRP A 119 -8.083 14.685 -8.052 1.00 1.00 N ATOM 652 CA TRP A 119 -7.891 13.467 -8.846 1.00 1.00 C ATOM 653 C TRP A 119 -7.339 12.264 -8.046 1.00 1.00 C ATOM 654 O TRP A 119 -7.193 11.182 -8.618 1.00 1.00 O ATOM 655 CB TRP A 119 -6.942 13.754 -10.020 1.00 1.00 C ATOM 656 CG TRP A 119 -7.180 14.967 -10.875 1.00 1.00 C ATOM 657 CD1 TRP A 119 -8.374 15.537 -11.156 1.00 1.00 C ATOM 658 CD2 TRP A 119 -6.185 15.769 -11.590 1.00 1.00 C ATOM 659 NE1 TRP A 119 -8.188 16.652 -11.950 1.00 1.00 N ATOM 660 CE2 TRP A 119 -6.855 16.841 -12.252 1.00 1.00 C ATOM 661 CE3 TRP A 119 -4.782 15.693 -11.755 1.00 1.00 C ATOM 662 CZ2 TRP A 119 -6.171 17.799 -13.014 1.00 1.00 C ATOM 663 CZ3 TRP A 119 -4.087 16.643 -12.530 1.00 1.00 C ATOM 664 CH2 TRP A 119 -4.776 17.698 -13.152 1.00 1.00 C ATOM 0 H TRP A 119 -7.320 15.354 -8.156 1.00 1.00 H new ATOM 0 HA TRP A 119 -8.885 13.185 -9.193 1.00 1.00 H new ATOM 0 HB2 TRP A 119 -5.933 13.831 -9.615 1.00 1.00 H new ATOM 0 HB3 TRP A 119 -6.957 12.883 -10.675 1.00 1.00 H new ATOM 0 HD1 TRP A 119 -9.331 15.174 -10.811 1.00 1.00 H new ATOM 0 HE1 TRP A 119 -8.941 17.259 -12.272 1.00 1.00 H new ATOM 0 HE3 TRP A 119 -4.234 14.893 -11.279 1.00 1.00 H new ATOM 0 HZ2 TRP A 119 -6.710 18.605 -13.489 1.00 1.00 H new ATOM 0 HZ3 TRP A 119 -3.017 16.560 -12.647 1.00 1.00 H new ATOM 0 HH2 TRP A 119 -4.235 18.429 -13.734 1.00 1.00 H new ATOM 675 N ALA A 120 -6.971 12.422 -6.766 1.00 1.00 N ATOM 676 CA ALA A 120 -6.309 11.377 -6.003 1.00 1.00 C ATOM 677 C ALA A 120 -7.201 10.181 -5.623 1.00 1.00 C ATOM 678 O ALA A 120 -8.434 10.194 -5.678 1.00 1.00 O ATOM 679 CB ALA A 120 -5.628 11.958 -4.754 1.00 1.00 C ATOM 0 H ALA A 120 -7.128 13.281 -6.239 1.00 1.00 H new ATOM 0 HA ALA A 120 -5.559 10.971 -6.681 1.00 1.00 H new ATOM 0 HB1 ALA A 120 -5.140 11.156 -4.200 1.00 1.00 H new ATOM 0 HB2 ALA A 120 -4.885 12.696 -5.055 1.00 1.00 H new ATOM 0 HB3 ALA A 120 -6.376 12.434 -4.120 1.00 1.00 H new ATOM 685 N THR A 121 -6.488 9.170 -5.148 1.00 1.00 N ATOM 686 CA THR A 121 -6.916 7.833 -4.709 1.00 1.00 C ATOM 687 C THR A 121 -6.093 7.432 -3.494 1.00 1.00 C ATOM 688 O THR A 121 -4.877 7.576 -3.497 1.00 1.00 O ATOM 689 CB THR A 121 -6.644 6.821 -5.822 1.00 1.00 C ATOM 690 OG1 THR A 121 -7.413 7.118 -6.973 1.00 1.00 O ATOM 691 CG2 THR A 121 -7.015 5.415 -5.358 1.00 1.00 C ATOM 0 H THR A 121 -5.478 9.271 -5.046 1.00 1.00 H new ATOM 0 HA THR A 121 -7.979 7.850 -4.469 1.00 1.00 H new ATOM 0 HB THR A 121 -5.582 6.875 -6.063 1.00 1.00 H new ATOM 0 HG1 THR A 121 -7.222 6.459 -7.673 1.00 1.00 H new ATOM 0 HG21 THR A 121 -6.817 4.703 -6.159 1.00 1.00 H new ATOM 0 HG22 THR A 121 -6.420 5.152 -4.483 1.00 1.00 H new ATOM 0 HG23 THR A 121 -8.073 5.385 -5.099 1.00 1.00 H new ATOM 699 N LEU A 122 -6.745 6.881 -2.478 1.00 1.00 N ATOM 700 CA LEU A 122 -6.115 6.393 -1.254 1.00 1.00 C ATOM 701 C LEU A 122 -5.678 4.935 -1.430 1.00 1.00 C ATOM 702 O LEU A 122 -6.486 4.069 -1.766 1.00 1.00 O ATOM 703 CB LEU A 122 -7.124 6.550 -0.105 1.00 1.00 C ATOM 704 CG LEU A 122 -6.744 5.823 1.201 1.00 1.00 C ATOM 705 CD1 LEU A 122 -5.402 6.267 1.788 1.00 1.00 C ATOM 706 CD2 LEU A 122 -7.823 6.053 2.260 1.00 1.00 C ATOM 0 H LEU A 122 -7.757 6.757 -2.481 1.00 1.00 H new ATOM 0 HA LEU A 122 -5.218 6.969 -1.024 1.00 1.00 H new ATOM 0 HB2 LEU A 122 -7.244 7.612 0.110 1.00 1.00 H new ATOM 0 HB3 LEU A 122 -8.093 6.181 -0.440 1.00 1.00 H new ATOM 0 HG LEU A 122 -6.657 4.769 0.936 1.00 1.00 H new ATOM 0 HD11 LEU A 122 -5.204 5.711 2.705 1.00 1.00 H new ATOM 0 HD12 LEU A 122 -4.608 6.073 1.067 1.00 1.00 H new ATOM 0 HD13 LEU A 122 -5.437 7.333 2.011 1.00 1.00 H new ATOM 0 HD21 LEU A 122 -7.547 5.536 3.179 1.00 1.00 H new ATOM 0 HD22 LEU A 122 -7.917 7.121 2.458 1.00 1.00 H new ATOM 0 HD23 LEU A 122 -8.776 5.666 1.899 1.00 1.00 H new ATOM 718 N LEU A 123 -4.404 4.685 -1.144 1.00 1.00 N ATOM 719 CA LEU A 123 -3.742 3.390 -1.162 1.00 1.00 C ATOM 720 C LEU A 123 -2.938 3.180 0.138 1.00 1.00 C ATOM 721 O LEU A 123 -2.356 4.099 0.717 1.00 1.00 O ATOM 722 CB LEU A 123 -2.822 3.331 -2.397 1.00 1.00 C ATOM 723 CG LEU A 123 -3.526 3.565 -3.742 1.00 1.00 C ATOM 724 CD1 LEU A 123 -2.469 3.561 -4.838 1.00 1.00 C ATOM 725 CD2 LEU A 123 -4.544 2.477 -4.096 1.00 1.00 C ATOM 0 H LEU A 123 -3.766 5.434 -0.876 1.00 1.00 H new ATOM 0 HA LEU A 123 -4.481 2.591 -1.222 1.00 1.00 H new ATOM 0 HB2 LEU A 123 -2.035 4.076 -2.281 1.00 1.00 H new ATOM 0 HB3 LEU A 123 -2.336 2.356 -2.423 1.00 1.00 H new ATOM 0 HG LEU A 123 -4.060 4.512 -3.660 1.00 1.00 H new ATOM 0 HD11 LEU A 123 -2.946 3.726 -5.804 1.00 1.00 H new ATOM 0 HD12 LEU A 123 -1.747 4.355 -4.650 1.00 1.00 H new ATOM 0 HD13 LEU A 123 -1.956 2.599 -4.846 1.00 1.00 H new ATOM 0 HD21 LEU A 123 -5.002 2.707 -5.058 1.00 1.00 H new ATOM 0 HD22 LEU A 123 -4.040 1.512 -4.155 1.00 1.00 H new ATOM 0 HD23 LEU A 123 -5.315 2.436 -3.327 1.00 1.00 H new