USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 351 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 42 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 50 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0429) USER MOD Single : A 1 GLY N :NH3+ -177:sc= 0 (180deg=-0.00803) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 49:sc= 0.373 USER MOD Single : A 5 SER OG : rot 43:sc= 0.831 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0178) USER MOD Single : A 9 LYS NZ :NH3+ 155:sc= 0 (180deg=-0.526) USER MOD Single : A 10 ASN : amide:sc= -0.805 X(o=-0.81,f=-0.61) USER MOD Single : A 13 ASN : amide:sc= -0.391 X(o=-0.39,f=-0.002) USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 18 ASN : amide:sc= -0.252 K(o=-0.25,f=-2.2) USER MOD Single : A 22 HIS :FLIP no HD1:sc= -1.03 F(o=-2!,f=-1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 HIS : no HD1:sc= -11.3! C(o=-11!,f=-13!) USER MOD Single : A 35 THR OG1 : rot -63:sc= 0.384 USER MOD Single : A 37 LYS NZ :NH3+ -155:sc= -0.15 (180deg=-0.707) USER MOD Single : A 39 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 40 GLN : amide:sc= -0.0572 K(o=-0.057,f=-1.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 18.243 -13.289 12.394 1.00 0.00 N ATOM 2 CA GLY A 1 19.676 -13.101 12.267 1.00 0.00 C ATOM 3 C GLY A 1 20.216 -12.080 13.249 1.00 0.00 C ATOM 4 O GLY A 1 21.248 -12.304 13.883 1.00 0.00 O ATOM 0 H1 GLY A 1 17.931 -14.032 11.737 1.00 0.00 H new ATOM 0 H2 GLY A 1 18.015 -13.570 13.369 1.00 0.00 H new ATOM 0 H3 GLY A 1 17.755 -12.399 12.167 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.180 -14.055 12.425 1.00 0.00 H new ATOM 0 HA3 GLY A 1 19.909 -12.782 11.251 1.00 0.00 H new ATOM 8 N SER A 2 19.520 -10.955 13.374 1.00 0.00 N ATOM 9 CA SER A 2 19.938 -9.893 14.281 1.00 0.00 C ATOM 10 C SER A 2 21.444 -9.662 14.189 1.00 0.00 C ATOM 11 O SER A 2 22.118 -9.480 15.203 1.00 0.00 O ATOM 12 CB SER A 2 19.551 -10.241 15.720 1.00 0.00 C ATOM 13 OG SER A 2 18.144 -10.248 15.882 1.00 0.00 O ATOM 0 H SER A 2 18.663 -10.755 12.858 1.00 0.00 H new ATOM 0 HA SER A 2 19.428 -8.976 13.987 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.955 -11.219 15.982 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.995 -9.518 16.404 1.00 0.00 H new ATOM 0 HG SER A 2 17.923 -10.475 16.809 1.00 0.00 H new ATOM 19 N SER A 3 21.964 -9.672 12.966 1.00 0.00 N ATOM 20 CA SER A 3 23.390 -9.468 12.740 1.00 0.00 C ATOM 21 C SER A 3 23.648 -8.111 12.093 1.00 0.00 C ATOM 22 O SER A 3 23.275 -7.877 10.944 1.00 0.00 O ATOM 23 CB SER A 3 23.953 -10.582 11.856 1.00 0.00 C ATOM 24 OG SER A 3 23.932 -11.828 12.532 1.00 0.00 O ATOM 0 H SER A 3 21.419 -9.819 12.116 1.00 0.00 H new ATOM 0 HA SER A 3 23.893 -9.492 13.707 1.00 0.00 H new ATOM 0 HB2 SER A 3 23.369 -10.653 10.938 1.00 0.00 H new ATOM 0 HB3 SER A 3 24.975 -10.339 11.566 1.00 0.00 H new ATOM 0 HG SER A 3 23.048 -11.969 12.931 1.00 0.00 H new ATOM 30 N GLY A 4 24.290 -7.218 12.840 1.00 0.00 N ATOM 31 CA GLY A 4 24.588 -5.895 12.324 1.00 0.00 C ATOM 32 C GLY A 4 23.337 -5.090 12.034 1.00 0.00 C ATOM 33 O GLY A 4 23.260 -4.389 11.025 1.00 0.00 O ATOM 0 H GLY A 4 24.609 -7.387 13.794 1.00 0.00 H new ATOM 0 HA2 GLY A 4 25.203 -5.357 13.045 1.00 0.00 H new ATOM 0 HA3 GLY A 4 25.176 -5.989 11.411 1.00 0.00 H new ATOM 37 N SER A 5 22.352 -5.191 12.921 1.00 0.00 N ATOM 38 CA SER A 5 21.095 -4.471 12.753 1.00 0.00 C ATOM 39 C SER A 5 21.121 -3.147 13.511 1.00 0.00 C ATOM 40 O SER A 5 20.816 -3.096 14.703 1.00 0.00 O ATOM 41 CB SER A 5 19.923 -5.327 13.238 1.00 0.00 C ATOM 42 OG SER A 5 20.077 -5.674 14.604 1.00 0.00 O ATOM 0 H SER A 5 22.400 -5.764 13.763 1.00 0.00 H new ATOM 0 HA SER A 5 20.966 -4.259 11.692 1.00 0.00 H new ATOM 0 HB2 SER A 5 18.989 -4.782 13.101 1.00 0.00 H new ATOM 0 HB3 SER A 5 19.855 -6.232 12.635 1.00 0.00 H new ATOM 0 HG SER A 5 20.390 -4.893 15.107 1.00 0.00 H new ATOM 48 N SER A 6 21.488 -2.079 12.811 1.00 0.00 N ATOM 49 CA SER A 6 21.559 -0.755 13.418 1.00 0.00 C ATOM 50 C SER A 6 20.725 0.250 12.629 1.00 0.00 C ATOM 51 O SER A 6 21.252 1.012 11.820 1.00 0.00 O ATOM 52 CB SER A 6 23.012 -0.281 13.493 1.00 0.00 C ATOM 53 OG SER A 6 23.089 1.059 13.945 1.00 0.00 O ATOM 0 H SER A 6 21.741 -2.104 11.823 1.00 0.00 H new ATOM 0 HA SER A 6 21.154 -0.824 14.428 1.00 0.00 H new ATOM 0 HB2 SER A 6 23.574 -0.928 14.166 1.00 0.00 H new ATOM 0 HB3 SER A 6 23.476 -0.364 12.510 1.00 0.00 H new ATOM 0 HG SER A 6 24.028 1.337 13.986 1.00 0.00 H new ATOM 59 N GLY A 7 19.418 0.245 12.872 1.00 0.00 N ATOM 60 CA GLY A 7 18.530 1.159 12.177 1.00 0.00 C ATOM 61 C GLY A 7 17.506 0.436 11.324 1.00 0.00 C ATOM 62 O GLY A 7 17.828 -0.068 10.248 1.00 0.00 O ATOM 0 H GLY A 7 18.958 -0.376 13.538 1.00 0.00 H new ATOM 0 HA2 GLY A 7 18.015 1.785 12.906 1.00 0.00 H new ATOM 0 HA3 GLY A 7 19.119 1.824 11.546 1.00 0.00 H new ATOM 66 N LYS A 8 16.269 0.384 11.805 1.00 0.00 N ATOM 67 CA LYS A 8 15.193 -0.282 11.080 1.00 0.00 C ATOM 68 C LYS A 8 14.039 0.680 10.815 1.00 0.00 C ATOM 69 O LYS A 8 13.550 1.346 11.727 1.00 0.00 O ATOM 70 CB LYS A 8 14.691 -1.492 11.870 1.00 0.00 C ATOM 71 CG LYS A 8 13.788 -2.411 11.066 1.00 0.00 C ATOM 72 CD LYS A 8 13.105 -3.438 11.954 1.00 0.00 C ATOM 73 CE LYS A 8 14.076 -4.516 12.410 1.00 0.00 C ATOM 74 NZ LYS A 8 14.372 -5.491 11.324 1.00 0.00 N ATOM 0 H LYS A 8 15.986 0.795 12.695 1.00 0.00 H new ATOM 0 HA LYS A 8 15.589 -0.620 10.122 1.00 0.00 H new ATOM 0 HB2 LYS A 8 15.548 -2.062 12.229 1.00 0.00 H new ATOM 0 HB3 LYS A 8 14.150 -1.142 12.749 1.00 0.00 H new ATOM 0 HG2 LYS A 8 13.034 -1.819 10.547 1.00 0.00 H new ATOM 0 HG3 LYS A 8 14.374 -2.922 10.302 1.00 0.00 H new ATOM 0 HD2 LYS A 8 12.677 -2.941 12.824 1.00 0.00 H new ATOM 0 HD3 LYS A 8 12.279 -3.897 11.411 1.00 0.00 H new ATOM 0 HE2 LYS A 8 15.004 -4.051 12.744 1.00 0.00 H new ATOM 0 HE3 LYS A 8 13.657 -5.043 13.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 14.955 -6.265 11.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 13.481 -5.878 10.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 14.887 -5.012 10.558 1.00 0.00 H new ATOM 88 N LYS A 9 13.606 0.746 9.560 1.00 0.00 N ATOM 89 CA LYS A 9 12.508 1.623 9.174 1.00 0.00 C ATOM 90 C LYS A 9 11.822 1.113 7.911 1.00 0.00 C ATOM 91 O LYS A 9 12.429 0.409 7.105 1.00 0.00 O ATOM 92 CB LYS A 9 13.020 3.048 8.949 1.00 0.00 C ATOM 93 CG LYS A 9 13.047 3.892 10.211 1.00 0.00 C ATOM 94 CD LYS A 9 13.450 5.326 9.914 1.00 0.00 C ATOM 95 CE LYS A 9 14.957 5.511 9.999 1.00 0.00 C ATOM 96 NZ LYS A 9 15.620 5.267 8.689 1.00 0.00 N ATOM 0 H LYS A 9 14.000 0.202 8.793 1.00 0.00 H new ATOM 0 HA LYS A 9 11.780 1.629 9.985 1.00 0.00 H new ATOM 0 HB2 LYS A 9 14.026 3.002 8.532 1.00 0.00 H new ATOM 0 HB3 LYS A 9 12.389 3.539 8.208 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.063 3.879 10.679 1.00 0.00 H new ATOM 0 HG3 LYS A 9 13.746 3.457 10.926 1.00 0.00 H new ATOM 0 HD2 LYS A 9 13.104 5.603 8.918 1.00 0.00 H new ATOM 0 HD3 LYS A 9 12.960 5.996 10.620 1.00 0.00 H new ATOM 0 HE2 LYS A 9 15.180 6.523 10.336 1.00 0.00 H new ATOM 0 HE3 LYS A 9 15.365 4.829 10.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 16.521 5.785 8.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 15.802 4.249 8.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 15.001 5.596 7.920 1.00 0.00 H new ATOM 110 N ASN A 10 10.553 1.473 7.746 1.00 0.00 N ATOM 111 CA ASN A 10 9.785 1.052 6.580 1.00 0.00 C ATOM 112 C ASN A 10 9.185 2.256 5.860 1.00 0.00 C ATOM 113 O ASN A 10 8.772 3.238 6.477 1.00 0.00 O ATOM 114 CB ASN A 10 8.673 0.087 6.997 1.00 0.00 C ATOM 115 CG ASN A 10 9.216 -1.201 7.584 1.00 0.00 C ATOM 116 OD1 ASN A 10 9.824 -1.201 8.654 1.00 0.00 O ATOM 117 ND2 ASN A 10 8.998 -2.308 6.883 1.00 0.00 N ATOM 0 H ASN A 10 10.035 2.055 8.405 1.00 0.00 H new ATOM 0 HA ASN A 10 10.462 0.542 5.895 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.029 0.574 7.729 1.00 0.00 H new ATOM 0 HB3 ASN A 10 8.053 -0.145 6.131 1.00 0.00 H new ATOM 0 HD21 ASN A 10 9.340 -3.205 7.227 1.00 0.00 H new ATOM 0 HD22 ASN A 10 8.489 -2.261 6.000 1.00 0.00 H new ATOM 124 N PRO A 11 9.134 2.180 4.521 1.00 0.00 N ATOM 125 CA PRO A 11 8.585 3.254 3.688 1.00 0.00 C ATOM 126 C PRO A 11 7.073 3.387 3.836 1.00 0.00 C ATOM 127 O PRO A 11 6.492 4.411 3.474 1.00 0.00 O ATOM 128 CB PRO A 11 8.947 2.819 2.265 1.00 0.00 C ATOM 129 CG PRO A 11 9.076 1.337 2.344 1.00 0.00 C ATOM 130 CD PRO A 11 9.607 1.039 3.719 1.00 0.00 C ATOM 0 HA PRO A 11 8.984 4.230 3.965 1.00 0.00 H new ATOM 0 HB2 PRO A 11 8.175 3.112 1.553 1.00 0.00 H new ATOM 0 HB3 PRO A 11 9.878 3.280 1.934 1.00 0.00 H new ATOM 0 HG2 PRO A 11 8.113 0.853 2.185 1.00 0.00 H new ATOM 0 HG3 PRO A 11 9.752 0.963 1.575 1.00 0.00 H new ATOM 0 HD2 PRO A 11 9.224 0.093 4.101 1.00 0.00 H new ATOM 0 HD3 PRO A 11 10.695 0.968 3.723 1.00 0.00 H new ATOM 138 N CYS A 12 6.442 2.348 4.370 1.00 0.00 N ATOM 139 CA CYS A 12 4.997 2.348 4.566 1.00 0.00 C ATOM 140 C CYS A 12 4.543 3.629 5.261 1.00 0.00 C ATOM 141 O CYS A 12 3.493 4.183 4.939 1.00 0.00 O ATOM 142 CB CYS A 12 4.572 1.131 5.390 1.00 0.00 C ATOM 143 SG CYS A 12 4.570 -0.434 4.456 1.00 0.00 S ATOM 0 H CYS A 12 6.909 1.494 4.675 1.00 0.00 H new ATOM 0 HA CYS A 12 4.523 2.298 3.586 1.00 0.00 H new ATOM 0 HB2 CYS A 12 5.242 1.032 6.244 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.572 1.306 5.788 1.00 0.00 H new ATOM 148 N ASN A 13 5.343 4.093 6.215 1.00 0.00 N ATOM 149 CA ASN A 13 5.024 5.308 6.956 1.00 0.00 C ATOM 150 C ASN A 13 6.085 6.381 6.726 1.00 0.00 C ATOM 151 O ASN A 13 5.965 7.502 7.217 1.00 0.00 O ATOM 152 CB ASN A 13 4.907 5.004 8.451 1.00 0.00 C ATOM 153 CG ASN A 13 3.695 4.152 8.774 1.00 0.00 C ATOM 154 OD1 ASN A 13 2.737 4.623 9.388 1.00 0.00 O ATOM 155 ND2 ASN A 13 3.732 2.890 8.362 1.00 0.00 N ATOM 0 H ASN A 13 6.217 3.646 6.493 1.00 0.00 H new ATOM 0 HA ASN A 13 4.068 5.684 6.592 1.00 0.00 H new ATOM 0 HB2 ASN A 13 5.808 4.491 8.786 1.00 0.00 H new ATOM 0 HB3 ASN A 13 4.848 5.940 9.006 1.00 0.00 H new ATOM 0 HD21 ASN A 13 2.946 2.268 8.551 1.00 0.00 H new ATOM 0 HD22 ASN A 13 4.547 2.542 7.856 1.00 0.00 H new ATOM 162 N ALA A 14 7.122 6.027 5.974 1.00 0.00 N ATOM 163 CA ALA A 14 8.202 6.959 5.676 1.00 0.00 C ATOM 164 C ALA A 14 7.779 7.968 4.613 1.00 0.00 C ATOM 165 O ALA A 14 7.704 9.167 4.879 1.00 0.00 O ATOM 166 CB ALA A 14 9.442 6.202 5.224 1.00 0.00 C ATOM 0 H ALA A 14 7.237 5.102 5.560 1.00 0.00 H new ATOM 0 HA ALA A 14 8.437 7.508 6.588 1.00 0.00 H new ATOM 0 HB1 ALA A 14 10.241 6.910 5.005 1.00 0.00 H new ATOM 0 HB2 ALA A 14 9.764 5.526 6.016 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.211 5.627 4.327 1.00 0.00 H new ATOM 172 N GLU A 15 7.505 7.474 3.410 1.00 0.00 N ATOM 173 CA GLU A 15 7.091 8.334 2.308 1.00 0.00 C ATOM 174 C GLU A 15 5.755 7.875 1.732 1.00 0.00 C ATOM 175 O GLU A 15 4.961 8.686 1.255 1.00 0.00 O ATOM 176 CB GLU A 15 8.157 8.341 1.210 1.00 0.00 C ATOM 177 CG GLU A 15 9.464 8.988 1.634 1.00 0.00 C ATOM 178 CD GLU A 15 10.219 8.162 2.656 1.00 0.00 C ATOM 179 OE1 GLU A 15 10.512 6.983 2.368 1.00 0.00 O ATOM 180 OE2 GLU A 15 10.518 8.695 3.746 1.00 0.00 O ATOM 0 H GLU A 15 7.562 6.483 3.174 1.00 0.00 H new ATOM 0 HA GLU A 15 6.971 9.346 2.695 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.353 7.315 0.900 1.00 0.00 H new ATOM 0 HB3 GLU A 15 7.766 8.868 0.340 1.00 0.00 H new ATOM 0 HG2 GLU A 15 10.093 9.137 0.756 1.00 0.00 H new ATOM 0 HG3 GLU A 15 9.259 9.974 2.050 1.00 0.00 H new ATOM 187 N PHE A 16 5.513 6.570 1.780 1.00 0.00 N ATOM 188 CA PHE A 16 4.274 6.002 1.262 1.00 0.00 C ATOM 189 C PHE A 16 3.174 6.043 2.319 1.00 0.00 C ATOM 190 O PHE A 16 2.169 5.340 2.210 1.00 0.00 O ATOM 191 CB PHE A 16 4.501 4.560 0.802 1.00 0.00 C ATOM 192 CG PHE A 16 5.378 4.450 -0.413 1.00 0.00 C ATOM 193 CD1 PHE A 16 6.736 4.712 -0.330 1.00 0.00 C ATOM 194 CD2 PHE A 16 4.843 4.084 -1.637 1.00 0.00 C ATOM 195 CE1 PHE A 16 7.544 4.613 -1.446 1.00 0.00 C ATOM 196 CE2 PHE A 16 5.647 3.982 -2.758 1.00 0.00 C ATOM 197 CZ PHE A 16 6.999 4.246 -2.661 1.00 0.00 C ATOM 0 H PHE A 16 6.159 5.885 2.173 1.00 0.00 H new ATOM 0 HA PHE A 16 3.958 6.602 0.409 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.951 3.993 1.617 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.537 4.099 0.587 1.00 0.00 H new ATOM 0 HD1 PHE A 16 7.168 4.997 0.618 1.00 0.00 H new ATOM 0 HD2 PHE A 16 3.786 3.876 -1.717 1.00 0.00 H new ATOM 0 HE1 PHE A 16 8.601 4.822 -1.369 1.00 0.00 H new ATOM 0 HE2 PHE A 16 5.218 3.696 -3.707 1.00 0.00 H new ATOM 0 HZ PHE A 16 7.630 4.166 -3.534 1.00 0.00 H new ATOM 207 N GLN A 17 3.373 6.869 3.340 1.00 0.00 N ATOM 208 CA GLN A 17 2.399 7.001 4.417 1.00 0.00 C ATOM 209 C GLN A 17 1.034 7.405 3.870 1.00 0.00 C ATOM 210 O GLN A 17 0.002 6.912 4.324 1.00 0.00 O ATOM 211 CB GLN A 17 2.876 8.031 5.442 1.00 0.00 C ATOM 212 CG GLN A 17 3.131 9.407 4.848 1.00 0.00 C ATOM 213 CD GLN A 17 3.945 10.297 5.766 1.00 0.00 C ATOM 214 OE1 GLN A 17 3.958 10.107 6.983 1.00 0.00 O ATOM 215 NE2 GLN A 17 4.629 11.277 5.188 1.00 0.00 N ATOM 0 H GLN A 17 4.200 7.457 3.445 1.00 0.00 H new ATOM 0 HA GLN A 17 2.302 6.031 4.905 1.00 0.00 H new ATOM 0 HB2 GLN A 17 2.130 8.118 6.232 1.00 0.00 H new ATOM 0 HB3 GLN A 17 3.793 7.670 5.908 1.00 0.00 H new ATOM 0 HG2 GLN A 17 3.653 9.297 3.898 1.00 0.00 H new ATOM 0 HG3 GLN A 17 2.177 9.888 4.634 1.00 0.00 H new ATOM 0 HE21 GLN A 17 4.590 11.398 4.176 1.00 0.00 H new ATOM 0 HE22 GLN A 17 5.194 11.909 5.756 1.00 0.00 H new ATOM 224 N ASN A 18 1.036 8.305 2.892 1.00 0.00 N ATOM 225 CA ASN A 18 -0.203 8.776 2.284 1.00 0.00 C ATOM 226 C ASN A 18 -0.571 7.925 1.072 1.00 0.00 C ATOM 227 O ASN A 18 -1.238 8.395 0.150 1.00 0.00 O ATOM 228 CB ASN A 18 -0.066 10.242 1.869 1.00 0.00 C ATOM 229 CG ASN A 18 -0.049 11.181 3.060 1.00 0.00 C ATOM 230 OD1 ASN A 18 -0.029 10.742 4.210 1.00 0.00 O ATOM 231 ND2 ASN A 18 -0.058 12.481 2.789 1.00 0.00 N ATOM 0 H ASN A 18 1.882 8.723 2.504 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.999 8.687 3.024 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.852 10.370 1.296 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.893 10.509 1.211 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.048 13.161 3.550 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.075 12.800 1.820 1.00 0.00 H new ATOM 238 N PHE A 19 -0.133 6.671 1.082 1.00 0.00 N ATOM 239 CA PHE A 19 -0.416 5.754 -0.016 1.00 0.00 C ATOM 240 C PHE A 19 -1.586 4.836 0.329 1.00 0.00 C ATOM 241 O PHE A 19 -2.657 4.924 -0.271 1.00 0.00 O ATOM 242 CB PHE A 19 0.823 4.918 -0.344 1.00 0.00 C ATOM 243 CG PHE A 19 0.719 4.176 -1.645 1.00 0.00 C ATOM 244 CD1 PHE A 19 -0.202 3.153 -1.803 1.00 0.00 C ATOM 245 CD2 PHE A 19 1.541 4.502 -2.712 1.00 0.00 C ATOM 246 CE1 PHE A 19 -0.299 2.468 -2.999 1.00 0.00 C ATOM 247 CE2 PHE A 19 1.448 3.820 -3.911 1.00 0.00 C ATOM 248 CZ PHE A 19 0.526 2.803 -4.055 1.00 0.00 C ATOM 0 H PHE A 19 0.419 6.266 1.838 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.687 6.347 -0.890 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.694 5.572 -0.377 1.00 0.00 H new ATOM 0 HB3 PHE A 19 0.992 4.202 0.461 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.852 2.888 -0.982 1.00 0.00 H new ATOM 0 HD2 PHE A 19 2.263 5.298 -2.606 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.020 1.671 -3.108 1.00 0.00 H new ATOM 0 HE2 PHE A 19 2.096 4.083 -4.734 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.450 2.270 -4.991 1.00 0.00 H new ATOM 258 N CYS A 20 -1.371 3.955 1.301 1.00 0.00 N ATOM 259 CA CYS A 20 -2.405 3.019 1.727 1.00 0.00 C ATOM 260 C CYS A 20 -3.495 3.737 2.518 1.00 0.00 C ATOM 261 O CYS A 20 -3.514 3.693 3.749 1.00 0.00 O ATOM 262 CB CYS A 20 -1.793 1.904 2.577 1.00 0.00 C ATOM 263 SG CYS A 20 -0.074 1.492 2.138 1.00 0.00 S ATOM 0 H CYS A 20 -0.490 3.870 1.808 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.855 2.582 0.836 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.828 2.200 3.625 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.406 1.008 2.478 1.00 0.00 H new ATOM 268 N ILE A 21 -4.401 4.396 1.803 1.00 0.00 N ATOM 269 CA ILE A 21 -5.494 5.121 2.438 1.00 0.00 C ATOM 270 C ILE A 21 -6.062 4.338 3.616 1.00 0.00 C ATOM 271 O ILE A 21 -5.979 4.775 4.765 1.00 0.00 O ATOM 272 CB ILE A 21 -6.628 5.417 1.438 1.00 0.00 C ATOM 273 CG1 ILE A 21 -6.109 6.277 0.284 1.00 0.00 C ATOM 274 CG2 ILE A 21 -7.787 6.108 2.142 1.00 0.00 C ATOM 275 CD1 ILE A 21 -6.858 6.063 -1.013 1.00 0.00 C ATOM 0 H ILE A 21 -4.399 4.443 0.784 1.00 0.00 H new ATOM 0 HA ILE A 21 -5.081 6.064 2.797 1.00 0.00 H new ATOM 0 HB ILE A 21 -6.987 4.473 1.029 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -6.178 7.328 0.565 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -5.053 6.058 0.125 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -8.581 6.311 1.423 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -8.170 5.462 2.932 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -7.442 7.047 2.576 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -6.437 6.705 -1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -6.768 5.020 -1.317 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -7.910 6.310 -0.871 1.00 0.00 H new ATOM 287 N HIS A 22 -6.638 3.176 3.325 1.00 0.00 N ATOM 288 CA HIS A 22 -7.218 2.329 4.362 1.00 0.00 C ATOM 289 C HIS A 22 -6.796 0.875 4.175 1.00 0.00 C ATOM 290 O HIS A 22 -7.225 0.210 3.233 1.00 0.00 O ATOM 291 CB HIS A 22 -8.744 2.436 4.343 1.00 0.00 C ATOM 292 CG HIS A 22 -9.258 3.748 4.850 1.00 0.00 C ATOM 293 ND1 HIS A 22 -10.017 4.693 4.247 1.00 0.00 N flip ATOM 294 CD2 HIS A 22 -9.002 4.217 6.121 1.00 0.00 C flip ATOM 295 CE1 HIS A 22 -10.205 5.705 5.157 1.00 0.00 C flip ATOM 296 NE2 HIS A 22 -9.583 5.393 6.279 1.00 0.00 N flip ATOM 0 H HIS A 22 -6.716 2.799 2.380 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.849 2.675 5.328 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.098 2.286 3.323 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.164 1.632 4.948 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -8.418 3.703 6.870 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -10.770 6.609 4.983 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -9.556 5.963 7.124 1.00 0.00 H new ATOM 305 N GLY A 23 -5.952 0.388 5.080 1.00 0.00 N ATOM 306 CA GLY A 23 -5.485 -0.984 4.996 1.00 0.00 C ATOM 307 C GLY A 23 -4.107 -1.165 5.600 1.00 0.00 C ATOM 308 O GLY A 23 -3.452 -0.191 5.971 1.00 0.00 O ATOM 0 H GLY A 23 -5.584 0.919 5.869 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.192 -1.637 5.508 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.464 -1.294 3.951 1.00 0.00 H new ATOM 312 N GLU A 24 -3.666 -2.415 5.700 1.00 0.00 N ATOM 313 CA GLU A 24 -2.357 -2.720 6.266 1.00 0.00 C ATOM 314 C GLU A 24 -1.279 -2.699 5.186 1.00 0.00 C ATOM 315 O GLU A 24 -1.444 -3.285 4.116 1.00 0.00 O ATOM 316 CB GLU A 24 -2.379 -4.087 6.953 1.00 0.00 C ATOM 317 CG GLU A 24 -1.335 -4.235 8.047 1.00 0.00 C ATOM 318 CD GLU A 24 -1.399 -3.118 9.070 1.00 0.00 C ATOM 319 OE1 GLU A 24 -2.477 -2.921 9.668 1.00 0.00 O ATOM 320 OE2 GLU A 24 -0.370 -2.440 9.273 1.00 0.00 O ATOM 0 H GLU A 24 -4.195 -3.232 5.397 1.00 0.00 H new ATOM 0 HA GLU A 24 -2.122 -1.954 7.005 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -3.368 -4.253 7.381 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -2.221 -4.863 6.204 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -1.475 -5.192 8.550 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -0.343 -4.254 7.597 1.00 0.00 H new ATOM 327 N CYS A 25 -0.174 -2.019 5.474 1.00 0.00 N ATOM 328 CA CYS A 25 0.932 -1.919 4.530 1.00 0.00 C ATOM 329 C CYS A 25 1.993 -2.976 4.821 1.00 0.00 C ATOM 330 O CYS A 25 2.257 -3.305 5.978 1.00 0.00 O ATOM 331 CB CYS A 25 1.556 -0.524 4.588 1.00 0.00 C ATOM 332 SG CYS A 25 2.826 -0.223 3.317 1.00 0.00 S ATOM 0 H CYS A 25 -0.021 -1.528 6.355 1.00 0.00 H new ATOM 0 HA CYS A 25 0.538 -2.091 3.528 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.767 0.220 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.001 -0.377 5.572 1.00 0.00 H new ATOM 337 N LYS A 26 2.600 -3.505 3.764 1.00 0.00 N ATOM 338 CA LYS A 26 3.634 -4.523 3.904 1.00 0.00 C ATOM 339 C LYS A 26 4.783 -4.268 2.935 1.00 0.00 C ATOM 340 O LYS A 26 4.653 -4.487 1.730 1.00 0.00 O ATOM 341 CB LYS A 26 3.045 -5.914 3.659 1.00 0.00 C ATOM 342 CG LYS A 26 3.801 -7.027 4.364 1.00 0.00 C ATOM 343 CD LYS A 26 3.425 -7.113 5.834 1.00 0.00 C ATOM 344 CE LYS A 26 4.004 -8.359 6.485 1.00 0.00 C ATOM 345 NZ LYS A 26 3.206 -9.575 6.163 1.00 0.00 N ATOM 0 H LYS A 26 2.393 -3.245 2.800 1.00 0.00 H new ATOM 0 HA LYS A 26 4.022 -4.474 4.921 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.007 -5.924 3.992 1.00 0.00 H new ATOM 0 HB3 LYS A 26 3.038 -6.113 2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 26 3.587 -7.978 3.877 1.00 0.00 H new ATOM 0 HG3 LYS A 26 4.873 -6.855 4.271 1.00 0.00 H new ATOM 0 HD2 LYS A 26 3.787 -6.227 6.356 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.340 -7.120 5.933 1.00 0.00 H new ATOM 0 HE2 LYS A 26 5.032 -8.500 6.150 1.00 0.00 H new ATOM 0 HE3 LYS A 26 4.037 -8.222 7.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.633 -10.403 6.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 2.232 -9.452 6.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 3.195 -9.721 5.133 1.00 0.00 H new ATOM 359 N TYR A 27 5.909 -3.806 3.467 1.00 0.00 N ATOM 360 CA TYR A 27 7.081 -3.521 2.649 1.00 0.00 C ATOM 361 C TYR A 27 8.048 -4.702 2.651 1.00 0.00 C ATOM 362 O TYR A 27 8.547 -5.108 3.701 1.00 0.00 O ATOM 363 CB TYR A 27 7.792 -2.265 3.158 1.00 0.00 C ATOM 364 CG TYR A 27 9.093 -1.974 2.444 1.00 0.00 C ATOM 365 CD1 TYR A 27 9.103 -1.340 1.208 1.00 0.00 C ATOM 366 CD2 TYR A 27 10.311 -2.333 3.007 1.00 0.00 C ATOM 367 CE1 TYR A 27 10.289 -1.073 0.552 1.00 0.00 C ATOM 368 CE2 TYR A 27 11.503 -2.068 2.359 1.00 0.00 C ATOM 369 CZ TYR A 27 11.486 -1.439 1.132 1.00 0.00 C ATOM 370 OH TYR A 27 12.670 -1.173 0.483 1.00 0.00 O ATOM 0 H TYR A 27 6.035 -3.621 4.462 1.00 0.00 H new ATOM 0 HA TYR A 27 6.745 -3.351 1.626 1.00 0.00 H new ATOM 0 HB2 TYR A 27 7.126 -1.410 3.045 1.00 0.00 H new ATOM 0 HB3 TYR A 27 7.989 -2.376 4.224 1.00 0.00 H new ATOM 0 HD1 TYR A 27 8.168 -1.051 0.752 1.00 0.00 H new ATOM 0 HD2 TYR A 27 10.327 -2.827 3.967 1.00 0.00 H new ATOM 0 HE1 TYR A 27 10.279 -0.581 -0.409 1.00 0.00 H new ATOM 0 HE2 TYR A 27 12.442 -2.352 2.811 1.00 0.00 H new ATOM 0 HH TYR A 27 13.420 -1.493 1.026 1.00 0.00 H new ATOM 380 N ILE A 28 8.307 -5.247 1.467 1.00 0.00 N ATOM 381 CA ILE A 28 9.214 -6.380 1.331 1.00 0.00 C ATOM 382 C ILE A 28 10.634 -5.913 1.026 1.00 0.00 C ATOM 383 O ILE A 28 10.836 -4.951 0.287 1.00 0.00 O ATOM 384 CB ILE A 28 8.752 -7.341 0.221 1.00 0.00 C ATOM 385 CG1 ILE A 28 7.289 -7.735 0.433 1.00 0.00 C ATOM 386 CG2 ILE A 28 9.640 -8.577 0.186 1.00 0.00 C ATOM 387 CD1 ILE A 28 6.308 -6.809 -0.251 1.00 0.00 C ATOM 0 H ILE A 28 7.902 -4.923 0.589 1.00 0.00 H new ATOM 0 HA ILE A 28 9.204 -6.909 2.284 1.00 0.00 H new ATOM 0 HB ILE A 28 8.835 -6.831 -0.738 1.00 0.00 H new ATOM 0 HG12 ILE A 28 7.137 -8.749 0.063 1.00 0.00 H new ATOM 0 HG13 ILE A 28 7.077 -7.750 1.502 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.300 -9.247 -0.604 1.00 0.00 H new ATOM 0 HG22 ILE A 28 10.670 -8.279 -0.009 1.00 0.00 H new ATOM 0 HG23 ILE A 28 9.586 -9.091 1.146 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.291 -7.149 -0.057 1.00 0.00 H new ATOM 0 HD12 ILE A 28 6.432 -5.798 0.136 1.00 0.00 H new ATOM 0 HD13 ILE A 28 6.493 -6.812 -1.325 1.00 0.00 H new ATOM 399 N GLU A 29 11.614 -6.604 1.600 1.00 0.00 N ATOM 400 CA GLU A 29 13.015 -6.261 1.388 1.00 0.00 C ATOM 401 C GLU A 29 13.566 -6.961 0.149 1.00 0.00 C ATOM 402 O GLU A 29 14.042 -6.314 -0.784 1.00 0.00 O ATOM 403 CB GLU A 29 13.848 -6.641 2.615 1.00 0.00 C ATOM 404 CG GLU A 29 15.063 -5.753 2.824 1.00 0.00 C ATOM 405 CD GLU A 29 16.270 -6.220 2.035 1.00 0.00 C ATOM 406 OE1 GLU A 29 16.361 -7.434 1.754 1.00 0.00 O ATOM 407 OE2 GLU A 29 17.124 -5.374 1.699 1.00 0.00 O ATOM 0 H GLU A 29 11.464 -7.404 2.215 1.00 0.00 H new ATOM 0 HA GLU A 29 13.079 -5.184 1.234 1.00 0.00 H new ATOM 0 HB2 GLU A 29 13.216 -6.593 3.502 1.00 0.00 H new ATOM 0 HB3 GLU A 29 14.177 -7.675 2.514 1.00 0.00 H new ATOM 0 HG2 GLU A 29 14.816 -4.732 2.533 1.00 0.00 H new ATOM 0 HG3 GLU A 29 15.314 -5.730 3.885 1.00 0.00 H new ATOM 414 N HIS A 30 13.498 -8.289 0.148 1.00 0.00 N ATOM 415 CA HIS A 30 13.989 -9.078 -0.976 1.00 0.00 C ATOM 416 C HIS A 30 13.455 -8.534 -2.297 1.00 0.00 C ATOM 417 O HIS A 30 14.003 -8.815 -3.364 1.00 0.00 O ATOM 418 CB HIS A 30 13.583 -10.543 -0.813 1.00 0.00 C ATOM 419 CG HIS A 30 12.207 -10.843 -1.321 1.00 0.00 C ATOM 420 ND1 HIS A 30 11.080 -10.771 -0.529 1.00 0.00 N ATOM 421 CD2 HIS A 30 11.778 -11.217 -2.549 1.00 0.00 C ATOM 422 CE1 HIS A 30 10.018 -11.089 -1.248 1.00 0.00 C ATOM 423 NE2 HIS A 30 10.414 -11.363 -2.477 1.00 0.00 N ATOM 0 H HIS A 30 13.108 -8.840 0.912 1.00 0.00 H new ATOM 0 HA HIS A 30 15.077 -9.009 -0.989 1.00 0.00 H new ATOM 0 HB2 HIS A 30 14.301 -11.171 -1.340 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.639 -10.812 0.242 1.00 0.00 H new ATOM 0 HD2 HIS A 30 12.394 -11.372 -3.423 1.00 0.00 H new ATOM 0 HE1 HIS A 30 8.999 -11.120 -0.891 1.00 0.00 H new ATOM 0 HE2 HIS A 30 9.806 -11.638 -3.248 1.00 0.00 H new ATOM 432 N LEU A 31 12.383 -7.754 -2.219 1.00 0.00 N ATOM 433 CA LEU A 31 11.773 -7.170 -3.410 1.00 0.00 C ATOM 434 C LEU A 31 11.926 -5.652 -3.411 1.00 0.00 C ATOM 435 O LEU A 31 11.778 -5.005 -4.447 1.00 0.00 O ATOM 436 CB LEU A 31 10.292 -7.545 -3.485 1.00 0.00 C ATOM 437 CG LEU A 31 9.965 -8.838 -4.232 1.00 0.00 C ATOM 438 CD1 LEU A 31 8.569 -9.323 -3.873 1.00 0.00 C ATOM 439 CD2 LEU A 31 10.090 -8.632 -5.735 1.00 0.00 C ATOM 0 H LEU A 31 11.918 -7.511 -1.344 1.00 0.00 H new ATOM 0 HA LEU A 31 12.287 -7.569 -4.284 1.00 0.00 H new ATOM 0 HB2 LEU A 31 9.907 -7.629 -2.469 1.00 0.00 H new ATOM 0 HB3 LEU A 31 9.754 -6.726 -3.963 1.00 0.00 H new ATOM 0 HG LEU A 31 10.682 -9.601 -3.929 1.00 0.00 H new ATOM 0 HD11 LEU A 31 8.354 -10.244 -4.414 1.00 0.00 H new ATOM 0 HD12 LEU A 31 8.514 -9.511 -2.801 1.00 0.00 H new ATOM 0 HD13 LEU A 31 7.838 -8.562 -4.147 1.00 0.00 H new ATOM 0 HD21 LEU A 31 9.854 -9.563 -6.251 1.00 0.00 H new ATOM 0 HD22 LEU A 31 9.397 -7.854 -6.055 1.00 0.00 H new ATOM 0 HD23 LEU A 31 11.109 -8.332 -5.978 1.00 0.00 H new ATOM 451 N GLU A 32 12.224 -5.092 -2.243 1.00 0.00 N ATOM 452 CA GLU A 32 12.398 -3.650 -2.110 1.00 0.00 C ATOM 453 C GLU A 32 11.196 -2.902 -2.682 1.00 0.00 C ATOM 454 O GLU A 32 11.350 -1.905 -3.386 1.00 0.00 O ATOM 455 CB GLU A 32 13.677 -3.201 -2.820 1.00 0.00 C ATOM 456 CG GLU A 32 14.929 -3.901 -2.320 1.00 0.00 C ATOM 457 CD GLU A 32 16.201 -3.193 -2.741 1.00 0.00 C ATOM 458 OE1 GLU A 32 16.327 -2.864 -3.940 1.00 0.00 O ATOM 459 OE2 GLU A 32 17.071 -2.967 -1.874 1.00 0.00 O ATOM 0 H GLU A 32 12.350 -5.614 -1.376 1.00 0.00 H new ATOM 0 HA GLU A 32 12.479 -3.416 -1.049 1.00 0.00 H new ATOM 0 HB2 GLU A 32 13.572 -3.383 -3.889 1.00 0.00 H new ATOM 0 HB3 GLU A 32 13.796 -2.125 -2.690 1.00 0.00 H new ATOM 0 HG2 GLU A 32 14.896 -3.964 -1.232 1.00 0.00 H new ATOM 0 HG3 GLU A 32 14.945 -4.923 -2.698 1.00 0.00 H new ATOM 466 N ALA A 33 10.000 -3.393 -2.373 1.00 0.00 N ATOM 467 CA ALA A 33 8.773 -2.771 -2.854 1.00 0.00 C ATOM 468 C ALA A 33 7.720 -2.711 -1.752 1.00 0.00 C ATOM 469 O ALA A 33 7.586 -3.640 -0.956 1.00 0.00 O ATOM 470 CB ALA A 33 8.235 -3.529 -4.059 1.00 0.00 C ATOM 0 H ALA A 33 9.855 -4.219 -1.792 1.00 0.00 H new ATOM 0 HA ALA A 33 9.006 -1.750 -3.155 1.00 0.00 H new ATOM 0 HB1 ALA A 33 7.318 -3.054 -4.408 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.977 -3.517 -4.857 1.00 0.00 H new ATOM 0 HB3 ALA A 33 8.024 -4.560 -3.776 1.00 0.00 H new ATOM 476 N VAL A 34 6.975 -1.611 -1.712 1.00 0.00 N ATOM 477 CA VAL A 34 5.933 -1.429 -0.708 1.00 0.00 C ATOM 478 C VAL A 34 4.582 -1.912 -1.224 1.00 0.00 C ATOM 479 O VAL A 34 4.261 -1.753 -2.402 1.00 0.00 O ATOM 480 CB VAL A 34 5.811 0.047 -0.287 1.00 0.00 C ATOM 481 CG1 VAL A 34 5.415 0.911 -1.475 1.00 0.00 C ATOM 482 CG2 VAL A 34 4.810 0.196 0.849 1.00 0.00 C ATOM 0 H VAL A 34 7.074 -0.832 -2.363 1.00 0.00 H new ATOM 0 HA VAL A 34 6.222 -2.024 0.159 1.00 0.00 H new ATOM 0 HB VAL A 34 6.784 0.386 0.070 1.00 0.00 H new ATOM 0 HG11 VAL A 34 5.334 1.951 -1.158 1.00 0.00 H new ATOM 0 HG12 VAL A 34 6.173 0.828 -2.254 1.00 0.00 H new ATOM 0 HG13 VAL A 34 4.454 0.575 -1.865 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.736 1.246 1.134 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.833 -0.161 0.522 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.142 -0.390 1.706 1.00 0.00 H new ATOM 492 N THR A 35 3.792 -2.504 -0.333 1.00 0.00 N ATOM 493 CA THR A 35 2.475 -3.012 -0.697 1.00 0.00 C ATOM 494 C THR A 35 1.408 -2.517 0.272 1.00 0.00 C ATOM 495 O THR A 35 1.688 -2.269 1.446 1.00 0.00 O ATOM 496 CB THR A 35 2.455 -4.552 -0.725 1.00 0.00 C ATOM 497 OG1 THR A 35 2.493 -5.066 0.611 1.00 0.00 O ATOM 498 CG2 THR A 35 3.635 -5.095 -1.517 1.00 0.00 C ATOM 0 H THR A 35 4.042 -2.643 0.646 1.00 0.00 H new ATOM 0 HA THR A 35 2.256 -2.636 -1.696 1.00 0.00 H new ATOM 0 HB THR A 35 1.534 -4.873 -1.212 1.00 0.00 H new ATOM 0 HG1 THR A 35 3.334 -4.801 1.040 1.00 0.00 H new ATOM 0 HG21 THR A 35 3.599 -6.184 -1.522 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.587 -4.725 -2.541 1.00 0.00 H new ATOM 0 HG23 THR A 35 4.566 -4.765 -1.056 1.00 0.00 H new ATOM 506 N CYS A 36 0.184 -2.377 -0.224 1.00 0.00 N ATOM 507 CA CYS A 36 -0.927 -1.912 0.598 1.00 0.00 C ATOM 508 C CYS A 36 -2.106 -2.877 0.514 1.00 0.00 C ATOM 509 O CYS A 36 -2.810 -2.930 -0.495 1.00 0.00 O ATOM 510 CB CYS A 36 -1.365 -0.514 0.157 1.00 0.00 C ATOM 511 SG CYS A 36 -0.059 0.748 0.282 1.00 0.00 S ATOM 0 H CYS A 36 -0.064 -2.579 -1.192 1.00 0.00 H new ATOM 0 HA CYS A 36 -0.588 -1.869 1.633 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.711 -0.562 -0.875 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.215 -0.203 0.764 1.00 0.00 H new ATOM 516 N LYS A 37 -2.317 -3.639 1.582 1.00 0.00 N ATOM 517 CA LYS A 37 -3.411 -4.602 1.633 1.00 0.00 C ATOM 518 C LYS A 37 -4.735 -3.905 1.929 1.00 0.00 C ATOM 519 O LYS A 37 -4.771 -2.887 2.620 1.00 0.00 O ATOM 520 CB LYS A 37 -3.133 -5.666 2.697 1.00 0.00 C ATOM 521 CG LYS A 37 -4.292 -6.622 2.918 1.00 0.00 C ATOM 522 CD LYS A 37 -5.251 -6.100 3.975 1.00 0.00 C ATOM 523 CE LYS A 37 -4.827 -6.527 5.372 1.00 0.00 C ATOM 524 NZ LYS A 37 -4.860 -8.007 5.534 1.00 0.00 N ATOM 0 H LYS A 37 -1.744 -3.608 2.425 1.00 0.00 H new ATOM 0 HA LYS A 37 -3.484 -5.084 0.658 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -2.252 -6.238 2.406 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -2.895 -5.172 3.639 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -4.828 -6.769 1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -3.909 -7.596 3.222 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -5.294 -5.012 3.923 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -6.256 -6.469 3.770 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -3.820 -6.162 5.573 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -5.486 -6.066 6.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.987 -8.244 6.539 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -5.651 -8.399 4.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -3.966 -8.414 5.193 1.00 0.00 H new ATOM 538 N CYS A 38 -5.821 -4.461 1.403 1.00 0.00 N ATOM 539 CA CYS A 38 -7.148 -3.894 1.611 1.00 0.00 C ATOM 540 C CYS A 38 -8.030 -4.853 2.406 1.00 0.00 C ATOM 541 O CYS A 38 -8.108 -6.041 2.095 1.00 0.00 O ATOM 542 CB CYS A 38 -7.806 -3.573 0.268 1.00 0.00 C ATOM 543 SG CYS A 38 -6.668 -2.864 -0.966 1.00 0.00 S ATOM 0 H CYS A 38 -5.808 -5.304 0.829 1.00 0.00 H new ATOM 0 HA CYS A 38 -7.036 -2.972 2.182 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -8.243 -4.485 -0.138 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -8.626 -2.874 0.435 1.00 0.00 H new ATOM 548 N GLN A 39 -8.693 -4.327 3.431 1.00 0.00 N ATOM 549 CA GLN A 39 -9.569 -5.136 4.270 1.00 0.00 C ATOM 550 C GLN A 39 -10.647 -5.818 3.433 1.00 0.00 C ATOM 551 O GLN A 39 -10.731 -5.608 2.223 1.00 0.00 O ATOM 552 CB GLN A 39 -10.218 -4.270 5.351 1.00 0.00 C ATOM 553 CG GLN A 39 -9.344 -4.075 6.579 1.00 0.00 C ATOM 554 CD GLN A 39 -9.546 -5.161 7.617 1.00 0.00 C ATOM 555 OE1 GLN A 39 -9.523 -6.351 7.300 1.00 0.00 O ATOM 556 NE2 GLN A 39 -9.744 -4.757 8.867 1.00 0.00 N ATOM 0 H GLN A 39 -8.640 -3.345 3.700 1.00 0.00 H new ATOM 0 HA GLN A 39 -8.963 -5.906 4.747 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -10.459 -3.295 4.928 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -11.160 -4.727 5.654 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -8.297 -4.057 6.276 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -9.563 -3.105 7.026 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -9.755 -3.761 9.085 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -9.885 -5.443 9.609 1.00 0.00 H new ATOM 565 N GLN A 40 -11.468 -6.634 4.085 1.00 0.00 N ATOM 566 CA GLN A 40 -12.539 -7.347 3.400 1.00 0.00 C ATOM 567 C GLN A 40 -13.520 -6.370 2.759 1.00 0.00 C ATOM 568 O GLN A 40 -14.102 -6.657 1.714 1.00 0.00 O ATOM 569 CB GLN A 40 -13.278 -8.262 4.378 1.00 0.00 C ATOM 570 CG GLN A 40 -13.881 -7.526 5.564 1.00 0.00 C ATOM 571 CD GLN A 40 -15.079 -8.246 6.150 1.00 0.00 C ATOM 572 OE1 GLN A 40 -15.406 -9.362 5.746 1.00 0.00 O ATOM 573 NE2 GLN A 40 -15.741 -7.610 7.109 1.00 0.00 N ATOM 0 H GLN A 40 -11.412 -6.818 5.087 1.00 0.00 H new ATOM 0 HA GLN A 40 -12.092 -7.954 2.613 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -14.071 -8.785 3.844 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -12.587 -9.021 4.745 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -13.121 -7.405 6.336 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -14.180 -6.525 5.252 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -15.435 -6.686 7.413 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -16.556 -8.046 7.542 1.00 0.00 H new ATOM 582 N GLU A 41 -13.698 -5.216 3.394 1.00 0.00 N ATOM 583 CA GLU A 41 -14.610 -4.198 2.885 1.00 0.00 C ATOM 584 C GLU A 41 -13.986 -3.445 1.713 1.00 0.00 C ATOM 585 O GLU A 41 -14.652 -3.166 0.716 1.00 0.00 O ATOM 586 CB GLU A 41 -14.982 -3.214 3.997 1.00 0.00 C ATOM 587 CG GLU A 41 -15.741 -3.854 5.147 1.00 0.00 C ATOM 588 CD GLU A 41 -17.179 -4.176 4.790 1.00 0.00 C ATOM 589 OE1 GLU A 41 -17.789 -3.398 4.026 1.00 0.00 O ATOM 590 OE2 GLU A 41 -17.695 -5.205 5.274 1.00 0.00 O ATOM 0 H GLU A 41 -13.224 -4.963 4.261 1.00 0.00 H new ATOM 0 HA GLU A 41 -15.513 -4.698 2.534 1.00 0.00 H new ATOM 0 HB2 GLU A 41 -14.072 -2.755 4.384 1.00 0.00 H new ATOM 0 HB3 GLU A 41 -15.588 -2.413 3.574 1.00 0.00 H new ATOM 0 HG2 GLU A 41 -15.232 -4.769 5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 41 -15.725 -3.183 6.006 1.00 0.00 H new ATOM 597 N TYR A 42 -12.704 -3.120 1.842 1.00 0.00 N ATOM 598 CA TYR A 42 -11.991 -2.398 0.795 1.00 0.00 C ATOM 599 C TYR A 42 -11.315 -3.366 -0.171 1.00 0.00 C ATOM 600 O TYR A 42 -11.220 -4.564 0.096 1.00 0.00 O ATOM 601 CB TYR A 42 -10.948 -1.464 1.412 1.00 0.00 C ATOM 602 CG TYR A 42 -11.520 -0.507 2.433 1.00 0.00 C ATOM 603 CD1 TYR A 42 -11.802 -0.927 3.727 1.00 0.00 C ATOM 604 CD2 TYR A 42 -11.780 0.818 2.103 1.00 0.00 C ATOM 605 CE1 TYR A 42 -12.326 -0.057 4.663 1.00 0.00 C ATOM 606 CE2 TYR A 42 -12.302 1.696 3.033 1.00 0.00 C ATOM 607 CZ TYR A 42 -12.573 1.254 4.311 1.00 0.00 C ATOM 608 OH TYR A 42 -13.095 2.125 5.240 1.00 0.00 O ATOM 0 H TYR A 42 -12.138 -3.345 2.660 1.00 0.00 H new ATOM 0 HA TYR A 42 -12.717 -1.805 0.238 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.170 -2.064 1.885 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.470 -0.891 0.617 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -11.608 -1.952 4.006 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -11.570 1.167 1.103 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -12.541 -0.401 5.664 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -12.497 2.723 2.761 1.00 0.00 H new ATOM 0 HH TYR A 42 -13.208 3.009 4.832 1.00 0.00 H new ATOM 618 N PHE A 43 -10.847 -2.837 -1.297 1.00 0.00 N ATOM 619 CA PHE A 43 -10.180 -3.652 -2.305 1.00 0.00 C ATOM 620 C PHE A 43 -9.279 -2.795 -3.189 1.00 0.00 C ATOM 621 O PHE A 43 -9.296 -1.568 -3.107 1.00 0.00 O ATOM 622 CB PHE A 43 -11.213 -4.382 -3.167 1.00 0.00 C ATOM 623 CG PHE A 43 -12.107 -3.457 -3.942 1.00 0.00 C ATOM 624 CD1 PHE A 43 -13.189 -2.844 -3.331 1.00 0.00 C ATOM 625 CD2 PHE A 43 -11.866 -3.201 -5.282 1.00 0.00 C ATOM 626 CE1 PHE A 43 -14.014 -1.994 -4.043 1.00 0.00 C ATOM 627 CE2 PHE A 43 -12.687 -2.351 -5.999 1.00 0.00 C ATOM 628 CZ PHE A 43 -13.762 -1.746 -5.378 1.00 0.00 C ATOM 0 H PHE A 43 -10.918 -1.847 -1.534 1.00 0.00 H new ATOM 0 HA PHE A 43 -9.561 -4.387 -1.790 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -10.694 -5.040 -3.863 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -11.827 -5.016 -2.527 1.00 0.00 H new ATOM 0 HD1 PHE A 43 -13.390 -3.033 -2.287 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -11.026 -3.671 -5.772 1.00 0.00 H new ATOM 0 HE1 PHE A 43 -14.855 -1.524 -3.556 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -12.488 -2.160 -7.043 1.00 0.00 H new ATOM 0 HZ PHE A 43 -14.404 -1.080 -5.935 1.00 0.00 H new ATOM 638 N GLY A 44 -8.490 -3.452 -4.034 1.00 0.00 N ATOM 639 CA GLY A 44 -7.592 -2.736 -4.921 1.00 0.00 C ATOM 640 C GLY A 44 -6.187 -2.631 -4.362 1.00 0.00 C ATOM 641 O GLY A 44 -5.743 -3.503 -3.616 1.00 0.00 O ATOM 0 H GLY A 44 -8.457 -4.468 -4.120 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -7.559 -3.242 -5.886 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -7.984 -1.735 -5.100 1.00 0.00 H new ATOM 645 N GLU A 45 -5.486 -1.561 -4.723 1.00 0.00 N ATOM 646 CA GLU A 45 -4.122 -1.347 -4.254 1.00 0.00 C ATOM 647 C GLU A 45 -4.093 -0.339 -3.108 1.00 0.00 C ATOM 648 O GLU A 45 -3.667 -0.658 -1.998 1.00 0.00 O ATOM 649 CB GLU A 45 -3.235 -0.859 -5.401 1.00 0.00 C ATOM 650 CG GLU A 45 -1.793 -0.611 -4.992 1.00 0.00 C ATOM 651 CD GLU A 45 -1.202 -1.767 -4.209 1.00 0.00 C ATOM 652 OE1 GLU A 45 -0.971 -2.836 -4.812 1.00 0.00 O ATOM 653 OE2 GLU A 45 -0.969 -1.602 -2.993 1.00 0.00 O ATOM 0 H GLU A 45 -5.840 -0.829 -5.339 1.00 0.00 H new ATOM 0 HA GLU A 45 -3.737 -2.299 -3.887 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -3.255 -1.597 -6.203 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -3.653 0.063 -5.805 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -1.191 -0.436 -5.884 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -1.741 0.296 -4.389 1.00 0.00 H new ATOM 660 N ARG A 46 -4.548 0.878 -3.387 1.00 0.00 N ATOM 661 CA ARG A 46 -4.572 1.933 -2.382 1.00 0.00 C ATOM 662 C ARG A 46 -5.477 1.551 -1.214 1.00 0.00 C ATOM 663 O ARG A 46 -5.205 1.897 -0.064 1.00 0.00 O ATOM 664 CB ARG A 46 -5.049 3.248 -3.002 1.00 0.00 C ATOM 665 CG ARG A 46 -4.052 3.859 -3.973 1.00 0.00 C ATOM 666 CD ARG A 46 -3.091 4.801 -3.266 1.00 0.00 C ATOM 667 NE ARG A 46 -2.533 5.798 -4.175 1.00 0.00 N ATOM 668 CZ ARG A 46 -2.055 6.972 -3.775 1.00 0.00 C ATOM 669 NH1 ARG A 46 -2.066 7.292 -2.488 1.00 0.00 N ATOM 670 NH2 ARG A 46 -1.563 7.826 -4.663 1.00 0.00 N ATOM 0 H ARG A 46 -4.905 1.157 -4.301 1.00 0.00 H new ATOM 0 HA ARG A 46 -3.557 2.064 -2.006 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -5.991 3.074 -3.522 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -5.253 3.963 -2.205 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.489 3.066 -4.465 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -4.587 4.401 -4.752 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -3.611 5.304 -2.451 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -2.281 4.224 -2.819 1.00 0.00 H new ATOM 0 HE ARG A 46 -2.509 5.582 -5.172 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -2.442 6.637 -1.803 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -1.699 8.193 -2.183 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -1.551 7.582 -5.653 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -1.196 8.727 -4.355 1.00 0.00 H new ATOM 684 N CYS A 47 -6.556 0.837 -1.518 1.00 0.00 N ATOM 685 CA CYS A 47 -7.503 0.409 -0.496 1.00 0.00 C ATOM 686 C CYS A 47 -8.271 1.601 0.068 1.00 0.00 C ATOM 687 O CYS A 47 -8.501 1.691 1.273 1.00 0.00 O ATOM 688 CB CYS A 47 -6.772 -0.321 0.633 1.00 0.00 C ATOM 689 SG CYS A 47 -5.516 -1.509 0.059 1.00 0.00 S ATOM 0 H CYS A 47 -6.796 0.543 -2.465 1.00 0.00 H new ATOM 0 HA CYS A 47 -8.215 -0.273 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 47 -6.292 0.416 1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 47 -7.504 -0.849 1.244 1.00 0.00 H new ATOM 694 N GLY A 48 -8.665 2.515 -0.813 1.00 0.00 N ATOM 695 CA GLY A 48 -9.402 3.689 -0.385 1.00 0.00 C ATOM 696 C GLY A 48 -10.816 3.717 -0.931 1.00 0.00 C ATOM 697 O GLY A 48 -11.348 4.782 -1.240 1.00 0.00 O ATOM 0 H GLY A 48 -8.487 2.463 -1.816 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -9.436 3.716 0.704 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -8.873 4.585 -0.710 1.00 0.00 H new ATOM 701 N GLU A 49 -11.426 2.541 -1.050 1.00 0.00 N ATOM 702 CA GLU A 49 -12.786 2.435 -1.565 1.00 0.00 C ATOM 703 C GLU A 49 -13.466 1.170 -1.050 1.00 0.00 C ATOM 704 O GLU A 49 -12.806 0.249 -0.568 1.00 0.00 O ATOM 705 CB GLU A 49 -12.777 2.436 -3.095 1.00 0.00 C ATOM 706 CG GLU A 49 -12.042 1.252 -3.700 1.00 0.00 C ATOM 707 CD GLU A 49 -11.608 1.504 -5.131 1.00 0.00 C ATOM 708 OE1 GLU A 49 -12.487 1.561 -6.016 1.00 0.00 O ATOM 709 OE2 GLU A 49 -10.389 1.644 -5.365 1.00 0.00 O ATOM 0 H GLU A 49 -11.000 1.650 -0.797 1.00 0.00 H new ATOM 0 HA GLU A 49 -13.349 3.299 -1.212 1.00 0.00 H new ATOM 0 HB2 GLU A 49 -13.805 2.437 -3.456 1.00 0.00 H new ATOM 0 HB3 GLU A 49 -12.314 3.358 -3.447 1.00 0.00 H new ATOM 0 HG2 GLU A 49 -11.166 1.025 -3.093 1.00 0.00 H new ATOM 0 HG3 GLU A 49 -12.687 0.374 -3.669 1.00 0.00 H new ATOM 716 N LYS A 50 -14.790 1.133 -1.154 1.00 0.00 N ATOM 717 CA LYS A 50 -15.561 -0.018 -0.700 1.00 0.00 C ATOM 718 C LYS A 50 -17.021 0.102 -1.128 1.00 0.00 C ATOM 719 O LYS A 50 -17.499 1.194 -1.438 1.00 0.00 O ATOM 720 CB LYS A 50 -15.474 -0.149 0.822 1.00 0.00 C ATOM 721 CG LYS A 50 -16.060 1.036 1.569 1.00 0.00 C ATOM 722 CD LYS A 50 -15.800 0.939 3.063 1.00 0.00 C ATOM 723 CE LYS A 50 -16.579 1.992 3.835 1.00 0.00 C ATOM 724 NZ LYS A 50 -16.187 3.373 3.438 1.00 0.00 N ATOM 0 H LYS A 50 -15.352 1.887 -1.549 1.00 0.00 H new ATOM 0 HA LYS A 50 -15.138 -0.911 -1.160 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -15.994 -1.056 1.131 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -14.429 -0.268 1.109 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -15.629 1.960 1.183 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -17.134 1.086 1.388 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -16.078 -0.053 3.418 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -14.734 1.059 3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -17.646 1.854 3.662 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -16.409 1.859 4.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -16.690 4.061 4.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -15.161 3.492 3.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -16.435 3.531 2.441 1.00 0.00 H new TER 738 LYS A 50