USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 389 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 43 LYS NZ :NH3+ 138:sc= 0.964 (180deg=0.12) USER MOD Set 1.2: A 52 ASN : amide:sc= -1.42 X(o=-0.46,f=-0.85) USER MOD Set 2.1: A 38 THR OG1 : rot 72:sc= -0.0536 USER MOD Set 2.2: A 59 SER OG : rot -137:sc= 1.45 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.0321 USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot -50:sc= 0.845 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 150:sc= -0.338 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 170:sc= -0.0016 (180deg=-0.108) USER MOD Single : A 55 LYS NZ :NH3+ 166:sc= -0.0977 (180deg=-0.427) USER MOD Single : A 56 SER OG : rot 180:sc= -0.212 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.616 -8.975 2.744 1.00 12.34 N ATOM 83 CA PHE A 7 8.520 -8.943 1.781 1.00 72.33 C ATOM 84 C PHE A 7 7.213 -8.533 2.455 1.00 64.42 C ATOM 85 O PHE A 7 7.112 -8.522 3.682 1.00 12.34 O ATOM 86 CB PHE A 7 8.352 -10.308 1.104 1.00 10.32 C ATOM 87 CG PHE A 7 8.846 -11.464 1.928 1.00 63.12 C ATOM 88 CD1 PHE A 7 10.188 -11.811 1.926 1.00 51.23 C ATOM 89 CD2 PHE A 7 7.968 -12.205 2.704 1.00 14.34 C ATOM 90 CE1 PHE A 7 10.644 -12.874 2.683 1.00 21.01 C ATOM 91 CE2 PHE A 7 8.418 -13.267 3.462 1.00 1.23 C ATOM 92 CZ PHE A 7 9.758 -13.603 3.452 1.00 33.20 C ATOM 0 HA PHE A 7 8.767 -8.202 1.021 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.297 -10.462 0.876 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.885 -10.299 0.153 1.00 10.32 H new ATOM 0 HD1 PHE A 7 10.885 -11.245 1.326 1.00 51.23 H new ATOM 0 HD2 PHE A 7 6.919 -11.948 2.715 1.00 14.34 H new ATOM 0 HE1 PHE A 7 11.692 -13.134 2.673 1.00 21.01 H new ATOM 0 HE2 PHE A 7 7.723 -13.835 4.063 1.00 1.23 H new ATOM 0 HZ PHE A 7 10.112 -14.434 4.044 1.00 33.20 H new ATOM 102 N PRO A 8 6.190 -8.191 1.654 1.00 43.45 N ATOM 103 CA PRO A 8 4.885 -7.780 2.164 1.00 73.54 C ATOM 104 C PRO A 8 3.970 -8.970 2.429 1.00 53.23 C ATOM 105 O PRO A 8 4.419 -10.116 2.446 1.00 60.40 O ATOM 106 CB PRO A 8 4.342 -6.937 1.016 1.00 63.11 C ATOM 107 CG PRO A 8 4.883 -7.596 -0.208 1.00 22.45 C ATOM 108 CD PRO A 8 6.223 -8.176 0.177 1.00 2.34 C ATOM 0 HA PRO A 8 4.949 -7.257 3.118 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.252 -6.923 1.013 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.674 -5.901 1.091 1.00 63.11 H new ATOM 0 HG2 PRO A 8 4.208 -8.377 -0.559 1.00 22.45 H new ATOM 0 HG3 PRO A 8 4.990 -6.878 -1.021 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.357 -9.178 -0.230 1.00 2.34 H new ATOM 0 HD3 PRO A 8 7.045 -7.567 -0.199 1.00 2.34 H new ATOM 116 N CYS A 9 2.685 -8.695 2.625 1.00 73.50 N ATOM 117 CA CYS A 9 1.715 -9.752 2.877 1.00 71.31 C ATOM 118 C CYS A 9 0.868 -10.015 1.637 1.00 50.22 C ATOM 119 O CYS A 9 0.383 -11.126 1.432 1.00 63.45 O ATOM 120 CB CYS A 9 0.816 -9.394 4.066 1.00 35.35 C ATOM 121 SG CYS A 9 -0.355 -8.030 3.752 1.00 61.45 S ATOM 0 H CYS A 9 2.293 -7.753 2.614 1.00 73.50 H new ATOM 0 HA CYS A 9 2.265 -10.661 3.121 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.251 -10.280 4.357 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.447 -9.125 4.913 1.00 35.35 H new ATOM 126 N TRP A 10 0.687 -8.985 0.815 1.00 35.33 N ATOM 127 CA TRP A 10 -0.107 -9.109 -0.398 1.00 21.04 C ATOM 128 C TRP A 10 0.595 -9.982 -1.431 1.00 44.23 C ATOM 129 O TRP A 10 -0.048 -10.566 -2.303 1.00 71.43 O ATOM 130 CB TRP A 10 -0.397 -7.727 -0.988 1.00 52.13 C ATOM 131 CG TRP A 10 0.813 -6.851 -1.113 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.312 -5.995 -0.173 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.668 -6.738 -2.252 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.427 -5.356 -0.662 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.666 -5.797 -1.936 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.686 -7.342 -3.509 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.671 -5.447 -2.835 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.683 -6.995 -4.401 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.664 -6.056 -4.060 1.00 22.11 C ATOM 0 H TRP A 10 1.080 -8.057 0.969 1.00 35.33 H new ATOM 0 HA TRP A 10 -1.049 -9.588 -0.133 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -0.846 -7.851 -1.973 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.134 -7.224 -0.362 1.00 52.13 H new ATOM 0 HD1 TRP A 10 0.892 -5.842 0.810 1.00 32.30 H new ATOM 0 HE1 TRP A 10 2.985 -4.666 -0.158 1.00 32.22 H new ATOM 0 HE3 TRP A 10 0.934 -8.068 -3.781 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.428 -4.722 -2.575 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.706 -7.456 -5.377 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.431 -5.807 -4.779 1.00 22.11 H new ATOM 150 N LEU A 11 1.915 -10.071 -1.326 1.00 50.21 N ATOM 151 CA LEU A 11 2.697 -10.878 -2.252 1.00 53.45 C ATOM 152 C LEU A 11 2.550 -12.367 -1.944 1.00 25.11 C ATOM 153 O LEU A 11 2.846 -13.216 -2.784 1.00 5.44 O ATOM 154 CB LEU A 11 4.168 -10.466 -2.199 1.00 42.15 C ATOM 155 CG LEU A 11 4.519 -9.243 -3.045 1.00 3.45 C ATOM 156 CD1 LEU A 11 5.972 -8.838 -2.831 1.00 40.54 C ATOM 157 CD2 LEU A 11 4.254 -9.524 -4.517 1.00 3.13 C ATOM 0 H LEU A 11 2.465 -9.595 -0.611 1.00 50.21 H new ATOM 0 HA LEU A 11 2.317 -10.704 -3.259 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.437 -10.263 -1.162 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.779 -11.306 -2.529 1.00 42.15 H new ATOM 0 HG LEU A 11 3.885 -8.414 -2.730 1.00 3.45 H new ATOM 0 HD11 LEU A 11 6.200 -7.965 -3.443 1.00 40.54 H new ATOM 0 HD12 LEU A 11 6.131 -8.596 -1.780 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.625 -9.662 -3.117 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.509 -8.644 -5.107 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.863 -10.367 -4.842 1.00 3.13 H new ATOM 0 HD23 LEU A 11 3.200 -9.763 -4.658 1.00 3.13 H new ATOM 169 N VAL A 12 2.087 -12.678 -0.735 1.00 72.05 N ATOM 170 CA VAL A 12 1.897 -14.065 -0.323 1.00 61.41 C ATOM 171 C VAL A 12 0.492 -14.302 0.232 1.00 70.23 C ATOM 172 O VAL A 12 0.162 -15.413 0.649 1.00 21.03 O ATOM 173 CB VAL A 12 2.930 -14.480 0.741 1.00 12.31 C ATOM 174 CG1 VAL A 12 4.289 -14.721 0.102 1.00 64.41 C ATOM 175 CG2 VAL A 12 3.026 -13.426 1.835 1.00 31.11 C ATOM 0 H VAL A 12 1.837 -11.989 -0.026 1.00 72.05 H new ATOM 0 HA VAL A 12 2.033 -14.674 -1.217 1.00 61.41 H new ATOM 0 HB VAL A 12 2.598 -15.413 1.197 1.00 12.31 H new ATOM 0 HG11 VAL A 12 5.005 -15.013 0.870 1.00 64.41 H new ATOM 0 HG12 VAL A 12 4.207 -15.516 -0.639 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.630 -13.807 -0.383 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.761 -13.738 2.577 1.00 31.11 H new ATOM 0 HG22 VAL A 12 3.332 -12.475 1.398 1.00 31.11 H new ATOM 0 HG23 VAL A 12 2.054 -13.309 2.314 1.00 31.11 H new ATOM 185 N GLU A 13 -0.336 -13.257 0.238 1.00 30.51 N ATOM 186 CA GLU A 13 -1.702 -13.363 0.745 1.00 62.23 C ATOM 187 C GLU A 13 -2.664 -12.550 -0.115 1.00 71.05 C ATOM 188 O GLU A 13 -2.250 -11.860 -1.046 1.00 13.44 O ATOM 189 CB GLU A 13 -1.781 -12.870 2.194 1.00 35.34 C ATOM 190 CG GLU A 13 -0.866 -13.615 3.154 1.00 12.21 C ATOM 191 CD GLU A 13 -0.062 -12.685 4.038 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.620 -12.189 5.040 1.00 73.20 O ATOM 193 OE2 GLU A 13 1.127 -12.455 3.734 1.00 73.11 O ATOM 0 H GLU A 13 -0.084 -12.329 -0.102 1.00 30.51 H new ATOM 0 HA GLU A 13 -1.988 -14.414 0.706 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.531 -11.809 2.220 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.809 -12.964 2.543 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.465 -14.277 3.780 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.185 -14.246 2.583 1.00 12.21 H new ATOM 200 N GLU A 14 -3.949 -12.625 0.217 1.00 64.30 N ATOM 201 CA GLU A 14 -4.971 -11.885 -0.513 1.00 13.44 C ATOM 202 C GLU A 14 -5.219 -10.540 0.158 1.00 41.45 C ATOM 203 O GLU A 14 -5.566 -10.481 1.337 1.00 52.02 O ATOM 204 CB GLU A 14 -6.276 -12.681 -0.576 1.00 52.51 C ATOM 205 CG GLU A 14 -6.073 -14.180 -0.736 1.00 60.12 C ATOM 206 CD GLU A 14 -7.376 -14.953 -0.676 1.00 4.11 C ATOM 207 OE1 GLU A 14 -8.260 -14.565 0.116 1.00 13.01 O ATOM 208 OE2 GLU A 14 -7.511 -15.946 -1.420 1.00 61.43 O ATOM 0 H GLU A 14 -4.307 -13.191 0.987 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.615 -11.721 -1.530 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -6.848 -12.496 0.333 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -6.875 -12.314 -1.409 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -5.581 -14.377 -1.689 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -5.405 -14.538 0.048 1.00 60.12 H new ATOM 215 N PHE A 15 -5.027 -9.463 -0.592 1.00 62.02 N ATOM 216 CA PHE A 15 -5.217 -8.120 -0.056 1.00 62.31 C ATOM 217 C PHE A 15 -6.488 -7.476 -0.594 1.00 64.22 C ATOM 218 O PHE A 15 -7.007 -7.867 -1.640 1.00 62.13 O ATOM 219 CB PHE A 15 -4.005 -7.243 -0.382 1.00 15.21 C ATOM 220 CG PHE A 15 -3.931 -6.819 -1.822 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.610 -5.693 -2.261 1.00 73.42 C ATOM 222 CD2 PHE A 15 -3.184 -7.544 -2.736 1.00 11.34 C ATOM 223 CE1 PHE A 15 -4.543 -5.299 -3.583 1.00 0.35 C ATOM 224 CE2 PHE A 15 -3.114 -7.155 -4.059 1.00 35.01 C ATOM 225 CZ PHE A 15 -3.795 -6.031 -4.483 1.00 31.13 C ATOM 0 H PHE A 15 -4.741 -9.492 -1.571 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.318 -8.207 1.026 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -4.032 -6.354 0.248 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -3.096 -7.787 -0.126 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -5.198 -5.117 -1.561 1.00 73.42 H new ATOM 0 HD2 PHE A 15 -2.650 -8.424 -2.410 1.00 11.34 H new ATOM 0 HE1 PHE A 15 -5.075 -4.419 -3.912 1.00 0.35 H new ATOM 0 HE2 PHE A 15 -2.528 -7.729 -4.761 1.00 35.01 H new ATOM 0 HZ PHE A 15 -3.742 -5.725 -5.517 1.00 31.13 H new ATOM 235 N VAL A 16 -6.977 -6.480 0.134 1.00 2.41 N ATOM 236 CA VAL A 16 -8.182 -5.764 -0.256 1.00 31.43 C ATOM 237 C VAL A 16 -7.998 -4.261 -0.083 1.00 22.11 C ATOM 238 O VAL A 16 -7.721 -3.784 1.018 1.00 75.14 O ATOM 239 CB VAL A 16 -9.403 -6.217 0.566 1.00 42.12 C ATOM 240 CG1 VAL A 16 -9.937 -7.542 0.047 1.00 43.11 C ATOM 241 CG2 VAL A 16 -9.048 -6.319 2.042 1.00 44.24 C ATOM 0 H VAL A 16 -6.554 -6.150 1.001 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.361 -5.993 -1.306 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.187 -5.468 0.456 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.799 -7.845 0.641 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.236 -7.431 -0.995 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -9.160 -8.302 0.123 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -9.924 -6.640 2.606 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.245 -7.045 2.174 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.720 -5.345 2.405 1.00 44.24 H new ATOM 251 N VAL A 17 -8.148 -3.517 -1.173 1.00 45.11 N ATOM 252 CA VAL A 17 -7.991 -2.068 -1.132 1.00 30.33 C ATOM 253 C VAL A 17 -8.973 -1.437 -0.151 1.00 63.52 C ATOM 254 O VAL A 17 -10.111 -1.132 -0.506 1.00 3.11 O ATOM 255 CB VAL A 17 -8.194 -1.435 -2.522 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.872 0.052 -2.486 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.344 -2.147 -3.564 1.00 3.11 C ATOM 0 H VAL A 17 -8.377 -3.892 -2.093 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.971 -1.873 -0.801 1.00 30.33 H new ATOM 0 HB VAL A 17 -9.241 -1.549 -2.802 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -8.021 0.481 -3.477 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.529 0.549 -1.773 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.835 0.192 -2.183 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.501 -1.686 -4.539 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.292 -2.068 -3.291 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.629 -3.198 -3.610 1.00 3.11 H new ATOM 267 N ALA A 18 -8.521 -1.238 1.083 1.00 24.25 N ATOM 268 CA ALA A 18 -9.358 -0.634 2.112 1.00 24.50 C ATOM 269 C ALA A 18 -9.270 0.886 2.049 1.00 10.51 C ATOM 270 O ALA A 18 -10.208 1.591 2.420 1.00 72.45 O ATOM 271 CB ALA A 18 -8.946 -1.133 3.489 1.00 51.34 C ATOM 0 H ALA A 18 -7.582 -1.486 1.394 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.392 -0.926 1.931 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.580 -0.673 4.247 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -9.057 -2.217 3.532 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -7.906 -0.867 3.676 1.00 51.34 H new ATOM 277 N GLU A 19 -8.133 1.380 1.570 1.00 44.14 N ATOM 278 CA GLU A 19 -7.909 2.814 1.448 1.00 31.20 C ATOM 279 C GLU A 19 -7.188 3.130 0.142 1.00 13.33 C ATOM 280 O GLU A 19 -6.036 2.745 -0.048 1.00 51.44 O ATOM 281 CB GLU A 19 -7.085 3.324 2.632 1.00 2.32 C ATOM 282 CG GLU A 19 -7.631 2.893 3.983 1.00 73.04 C ATOM 283 CD GLU A 19 -7.698 4.037 4.978 1.00 2.05 C ATOM 284 OE1 GLU A 19 -6.953 5.023 4.799 1.00 60.55 O ATOM 285 OE2 GLU A 19 -8.497 3.946 5.933 1.00 12.41 O ATOM 0 H GLU A 19 -7.350 0.805 1.259 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.877 3.315 1.447 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -6.060 2.966 2.532 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -7.047 4.413 2.595 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.628 2.473 3.850 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -7.002 2.100 4.388 1.00 73.04 H new ATOM 292 N GLU A 20 -7.871 3.836 -0.757 1.00 40.43 N ATOM 293 CA GLU A 20 -7.284 4.201 -2.044 1.00 21.44 C ATOM 294 C GLU A 20 -5.897 4.802 -1.845 1.00 4.42 C ATOM 295 O GLU A 20 -5.550 5.226 -0.742 1.00 22.04 O ATOM 296 CB GLU A 20 -8.187 5.190 -2.780 1.00 70.02 C ATOM 297 CG GLU A 20 -9.539 4.611 -3.162 1.00 42.32 C ATOM 298 CD GLU A 20 -10.679 5.578 -2.912 1.00 42.34 C ATOM 299 OE1 GLU A 20 -10.571 6.393 -1.972 1.00 12.54 O ATOM 300 OE2 GLU A 20 -11.680 5.521 -3.657 1.00 64.14 O ATOM 0 H GLU A 20 -8.827 4.165 -0.619 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.189 3.299 -2.648 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.341 6.066 -2.150 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.679 5.531 -3.682 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -9.527 4.334 -4.216 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -9.712 3.697 -2.594 1.00 42.32 H new ATOM 307 N CYS A 21 -5.098 4.822 -2.905 1.00 30.53 N ATOM 308 CA CYS A 21 -3.748 5.358 -2.810 1.00 64.42 C ATOM 309 C CYS A 21 -3.737 6.871 -2.979 1.00 40.01 C ATOM 310 O CYS A 21 -4.500 7.427 -3.769 1.00 62.45 O ATOM 311 CB CYS A 21 -2.824 4.694 -3.834 1.00 45.44 C ATOM 312 SG CYS A 21 -3.154 5.142 -5.567 1.00 71.30 S ATOM 0 H CYS A 21 -5.358 4.478 -3.829 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.374 5.131 -1.812 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.793 4.957 -3.596 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.909 3.612 -3.731 1.00 45.44 H new ATOM 317 N SER A 22 -2.870 7.530 -2.219 1.00 65.32 N ATOM 318 CA SER A 22 -2.755 8.984 -2.267 1.00 10.12 C ATOM 319 C SER A 22 -1.296 9.422 -2.339 1.00 65.14 C ATOM 320 O SER A 22 -0.390 8.650 -2.028 1.00 32.50 O ATOM 321 CB SER A 22 -3.428 9.609 -1.044 1.00 25.22 C ATOM 322 OG SER A 22 -4.805 9.844 -1.283 1.00 65.11 O ATOM 0 H SER A 22 -2.235 7.080 -1.560 1.00 65.32 H new ATOM 0 HA SER A 22 -3.258 9.330 -3.170 1.00 10.12 H new ATOM 0 HB2 SER A 22 -3.313 8.949 -0.185 1.00 25.22 H new ATOM 0 HB3 SER A 22 -2.934 10.548 -0.793 1.00 25.22 H new ATOM 0 HG SER A 22 -5.212 10.242 -0.485 1.00 65.11 H new ATOM 328 N PRO A 23 -1.052 10.679 -2.753 1.00 12.03 N ATOM 329 CA PRO A 23 0.295 11.240 -2.877 1.00 21.13 C ATOM 330 C PRO A 23 1.195 10.893 -1.696 1.00 45.21 C ATOM 331 O PRO A 23 0.720 10.600 -0.599 1.00 51.53 O ATOM 332 CB PRO A 23 0.059 12.760 -2.948 1.00 35.35 C ATOM 333 CG PRO A 23 -1.413 12.962 -2.764 1.00 55.13 C ATOM 334 CD PRO A 23 -2.069 11.663 -3.131 1.00 54.30 C ATOM 0 HA PRO A 23 0.812 10.837 -3.748 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.623 13.278 -2.173 1.00 35.35 H new ATOM 0 HB3 PRO A 23 0.391 13.161 -3.906 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.642 13.235 -1.734 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -1.776 13.772 -3.396 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -3.002 11.512 -2.588 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.307 11.614 -4.194 1.00 54.30 H new ATOM 342 N CYS A 24 2.502 10.931 -1.937 1.00 64.21 N ATOM 343 CA CYS A 24 3.488 10.624 -0.907 1.00 41.12 C ATOM 344 C CYS A 24 4.257 11.878 -0.506 1.00 42.30 C ATOM 345 O CYS A 24 4.940 12.489 -1.328 1.00 75.22 O ATOM 346 CB CYS A 24 4.458 9.556 -1.412 1.00 22.43 C ATOM 347 SG CYS A 24 3.685 7.936 -1.715 1.00 62.54 S ATOM 0 H CYS A 24 2.904 11.173 -2.843 1.00 64.21 H new ATOM 0 HA CYS A 24 2.963 10.245 -0.030 1.00 41.12 H new ATOM 0 HB2 CYS A 24 4.918 9.906 -2.336 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.259 9.434 -0.683 1.00 22.43 H new ATOM 352 N SER A 25 4.139 12.256 0.762 1.00 62.44 N ATOM 353 CA SER A 25 4.820 13.439 1.277 1.00 2.22 C ATOM 354 C SER A 25 6.322 13.364 1.015 1.00 70.25 C ATOM 355 O SER A 25 6.804 12.433 0.370 1.00 14.45 O ATOM 356 CB SER A 25 4.560 13.589 2.776 1.00 74.44 C ATOM 357 OG SER A 25 3.226 13.239 3.101 1.00 60.02 O ATOM 0 H SER A 25 3.577 11.760 1.454 1.00 62.44 H new ATOM 0 HA SER A 25 4.423 14.310 0.756 1.00 2.22 H new ATOM 0 HB2 SER A 25 5.251 12.956 3.333 1.00 74.44 H new ATOM 0 HB3 SER A 25 4.754 14.618 3.080 1.00 74.44 H new ATOM 0 HG SER A 25 3.087 13.342 4.066 1.00 60.02 H new ATOM 363 N ASN A 26 7.055 14.351 1.521 1.00 2.45 N ATOM 364 CA ASN A 26 8.502 14.398 1.341 1.00 61.34 C ATOM 365 C ASN A 26 9.160 13.138 1.895 1.00 52.52 C ATOM 366 O ASN A 26 10.003 12.527 1.238 1.00 3.14 O ATOM 367 CB ASN A 26 9.082 15.634 2.030 1.00 2.43 C ATOM 368 CG ASN A 26 9.153 16.832 1.103 1.00 24.53 C ATOM 369 OD1 ASN A 26 10.224 17.194 0.617 1.00 4.30 O ATOM 370 ND2 ASN A 26 8.007 17.456 0.854 1.00 71.53 N ATOM 0 H ASN A 26 6.671 15.128 2.058 1.00 2.45 H new ATOM 0 HA ASN A 26 8.709 14.455 0.272 1.00 61.34 H new ATOM 0 HB2 ASN A 26 8.470 15.884 2.897 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.081 15.405 2.401 1.00 2.43 H new ATOM 0 HD21 ASN A 26 7.992 18.269 0.238 1.00 71.53 H new ATOM 0 HD22 ASN A 26 7.142 17.122 1.278 1.00 71.53 H new ATOM 377 N PHE A 27 8.769 12.755 3.105 1.00 41.14 N ATOM 378 CA PHE A 27 9.321 11.567 3.747 1.00 41.32 C ATOM 379 C PHE A 27 8.547 10.316 3.339 1.00 71.23 C ATOM 380 O PHE A 27 9.086 9.210 3.354 1.00 42.14 O ATOM 381 CB PHE A 27 9.292 11.726 5.268 1.00 24.41 C ATOM 382 CG PHE A 27 10.505 11.163 5.953 1.00 14.35 C ATOM 383 CD1 PHE A 27 10.614 9.802 6.187 1.00 64.20 C ATOM 384 CD2 PHE A 27 11.535 11.995 6.362 1.00 4.42 C ATOM 385 CE1 PHE A 27 11.730 9.280 6.816 1.00 5.30 C ATOM 386 CE2 PHE A 27 12.651 11.480 6.992 1.00 72.30 C ATOM 387 CZ PHE A 27 12.749 10.121 7.220 1.00 64.12 C ATOM 0 H PHE A 27 8.072 13.250 3.662 1.00 41.14 H new ATOM 0 HA PHE A 27 10.354 11.454 3.419 1.00 41.32 H new ATOM 0 HB2 PHE A 27 9.205 12.785 5.513 1.00 24.41 H new ATOM 0 HB3 PHE A 27 8.402 11.234 5.660 1.00 24.41 H new ATOM 0 HD1 PHE A 27 9.819 9.141 5.875 1.00 64.20 H new ATOM 0 HD2 PHE A 27 11.464 13.058 6.186 1.00 4.42 H new ATOM 0 HE1 PHE A 27 11.805 8.217 6.991 1.00 5.30 H new ATOM 0 HE2 PHE A 27 13.447 12.139 7.306 1.00 72.30 H new ATOM 0 HZ PHE A 27 13.621 9.717 7.713 1.00 64.12 H new ATOM 397 N ARG A 28 7.280 10.500 2.976 1.00 22.22 N ATOM 398 CA ARG A 28 6.432 9.386 2.564 1.00 53.32 C ATOM 399 C ARG A 28 7.059 8.619 1.402 1.00 23.30 C ATOM 400 O ARG A 28 7.261 7.407 1.484 1.00 30.43 O ATOM 401 CB ARG A 28 5.047 9.896 2.167 1.00 15.32 C ATOM 402 CG ARG A 28 3.931 8.897 2.432 1.00 53.34 C ATOM 403 CD ARG A 28 4.012 7.705 1.491 1.00 33.12 C ATOM 404 NE ARG A 28 4.364 6.475 2.197 1.00 10.41 N ATOM 405 CZ ARG A 28 3.518 5.789 2.960 1.00 5.44 C ATOM 406 NH1 ARG A 28 2.268 6.207 3.121 1.00 3.24 N ATOM 407 NH2 ARG A 28 3.921 4.679 3.565 1.00 51.31 N ATOM 0 H ARG A 28 6.819 11.410 2.959 1.00 22.22 H new ATOM 0 HA ARG A 28 6.334 8.705 3.409 1.00 53.32 H new ATOM 0 HB2 ARG A 28 4.837 10.816 2.713 1.00 15.32 H new ATOM 0 HB3 ARG A 28 5.052 10.149 1.107 1.00 15.32 H new ATOM 0 HG2 ARG A 28 3.989 8.551 3.464 1.00 53.34 H new ATOM 0 HG3 ARG A 28 2.966 9.389 2.314 1.00 53.34 H new ATOM 0 HD2 ARG A 28 3.054 7.573 0.989 1.00 33.12 H new ATOM 0 HD3 ARG A 28 4.753 7.904 0.717 1.00 33.12 H new ATOM 0 HE ARG A 28 5.316 6.121 2.099 1.00 10.41 H new ATOM 0 HH11 ARG A 28 1.952 7.059 2.658 1.00 3.24 H new ATOM 0 HH12 ARG A 28 1.624 5.676 3.708 1.00 3.24 H new ATOM 0 HH21 ARG A 28 4.880 4.352 3.445 1.00 51.31 H new ATOM 0 HH22 ARG A 28 3.272 4.153 4.150 1.00 51.31 H new ATOM 421 N ALA A 29 7.363 9.331 0.323 1.00 64.15 N ATOM 422 CA ALA A 29 7.965 8.716 -0.855 1.00 43.54 C ATOM 423 C ALA A 29 9.454 8.456 -0.646 1.00 41.43 C ATOM 424 O ALA A 29 10.020 7.533 -1.232 1.00 0.32 O ATOM 425 CB ALA A 29 7.749 9.596 -2.077 1.00 22.10 C ATOM 0 H ALA A 29 7.203 10.335 0.239 1.00 64.15 H new ATOM 0 HA ALA A 29 7.477 7.755 -1.019 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.203 9.125 -2.949 1.00 22.10 H new ATOM 0 HB2 ALA A 29 6.680 9.724 -2.249 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.209 10.570 -1.910 1.00 22.10 H new ATOM 431 N LYS A 30 10.084 9.274 0.190 1.00 63.32 N ATOM 432 CA LYS A 30 11.509 9.131 0.472 1.00 21.21 C ATOM 433 C LYS A 30 11.817 7.753 1.052 1.00 71.31 C ATOM 434 O LYS A 30 12.911 7.222 0.864 1.00 20.25 O ATOM 435 CB LYS A 30 11.970 10.220 1.443 1.00 54.31 C ATOM 436 CG LYS A 30 13.452 10.152 1.777 1.00 43.22 C ATOM 437 CD LYS A 30 14.258 11.122 0.929 1.00 73.04 C ATOM 438 CE LYS A 30 14.605 10.524 -0.424 1.00 54.22 C ATOM 439 NZ LYS A 30 15.492 11.420 -1.217 1.00 13.54 N ATOM 0 H LYS A 30 9.631 10.043 0.684 1.00 63.32 H new ATOM 0 HA LYS A 30 12.051 9.237 -0.468 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.748 11.196 1.012 1.00 54.31 H new ATOM 0 HB3 LYS A 30 11.394 10.140 2.365 1.00 54.31 H new ATOM 0 HG2 LYS A 30 13.599 10.380 2.833 1.00 43.22 H new ATOM 0 HG3 LYS A 30 13.816 9.137 1.617 1.00 43.22 H new ATOM 0 HD2 LYS A 30 13.690 12.041 0.787 1.00 73.04 H new ATOM 0 HD3 LYS A 30 15.174 11.392 1.454 1.00 73.04 H new ATOM 0 HE2 LYS A 30 15.096 9.562 -0.280 1.00 54.22 H new ATOM 0 HE3 LYS A 30 13.689 10.334 -0.983 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 15.705 10.976 -2.133 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 15.014 12.330 -1.377 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 16.378 11.581 -0.696 1.00 13.54 H new ATOM 453 N THR A 31 10.848 7.180 1.758 1.00 61.53 N ATOM 454 CA THR A 31 11.022 5.865 2.366 1.00 13.24 C ATOM 455 C THR A 31 10.175 4.815 1.654 1.00 42.45 C ATOM 456 O THR A 31 10.525 3.635 1.627 1.00 34.10 O ATOM 457 CB THR A 31 10.653 5.914 3.849 1.00 11.02 C ATOM 458 OG1 THR A 31 10.922 4.671 4.474 1.00 32.44 O ATOM 459 CG2 THR A 31 9.197 6.244 4.095 1.00 22.32 C ATOM 0 H THR A 31 9.935 7.604 1.923 1.00 61.53 H new ATOM 0 HA THR A 31 12.071 5.585 2.267 1.00 13.24 H new ATOM 0 HB THR A 31 11.265 6.711 4.271 1.00 11.02 H new ATOM 0 HG1 THR A 31 10.681 4.723 5.422 1.00 32.44 H new ATOM 0 HG21 THR A 31 9.004 6.262 5.168 1.00 22.32 H new ATOM 0 HG22 THR A 31 8.968 7.221 3.668 1.00 22.32 H new ATOM 0 HG23 THR A 31 8.568 5.487 3.626 1.00 22.32 H new ATOM 467 N THR A 32 9.056 5.248 1.080 1.00 45.15 N ATOM 468 CA THR A 32 8.160 4.343 0.372 1.00 43.11 C ATOM 469 C THR A 32 8.498 4.290 -1.117 1.00 2.54 C ATOM 470 O THR A 32 8.194 5.222 -1.861 1.00 63.31 O ATOM 471 CB THR A 32 6.707 4.784 0.559 1.00 61.10 C ATOM 472 OG1 THR A 32 6.382 4.869 1.935 1.00 32.05 O ATOM 473 CG2 THR A 32 5.710 3.851 -0.092 1.00 2.45 C ATOM 0 H THR A 32 8.749 6.221 1.092 1.00 45.15 H new ATOM 0 HA THR A 32 8.290 3.345 0.790 1.00 43.11 H new ATOM 0 HB THR A 32 6.636 5.759 0.076 1.00 61.10 H new ATOM 0 HG1 THR A 32 6.650 4.042 2.386 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.699 4.222 0.079 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.903 3.803 -1.164 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.808 2.855 0.339 1.00 2.45 H new ATOM 481 N PRO A 33 9.131 3.194 -1.578 1.00 11.43 N ATOM 482 CA PRO A 33 9.502 3.033 -2.988 1.00 45.13 C ATOM 483 C PRO A 33 8.286 2.861 -3.895 1.00 31.43 C ATOM 484 O PRO A 33 8.401 2.924 -5.119 1.00 12.40 O ATOM 485 CB PRO A 33 10.355 1.763 -2.992 1.00 10.30 C ATOM 486 CG PRO A 33 9.906 1.000 -1.795 1.00 12.03 C ATOM 487 CD PRO A 33 9.531 2.028 -0.766 1.00 41.42 C ATOM 0 HA PRO A 33 10.021 3.911 -3.372 1.00 45.13 H new ATOM 0 HB2 PRO A 33 10.205 1.189 -3.906 1.00 10.30 H new ATOM 0 HB3 PRO A 33 11.417 2.000 -2.935 1.00 10.30 H new ATOM 0 HG2 PRO A 33 9.057 0.361 -2.036 1.00 12.03 H new ATOM 0 HG3 PRO A 33 10.700 0.350 -1.426 1.00 12.03 H new ATOM 0 HD2 PRO A 33 8.716 1.682 -0.131 1.00 41.42 H new ATOM 0 HD3 PRO A 33 10.369 2.264 -0.110 1.00 41.42 H new ATOM 495 N GLU A 34 7.122 2.645 -3.289 1.00 11.32 N ATOM 496 CA GLU A 34 5.886 2.465 -4.044 1.00 53.25 C ATOM 497 C GLU A 34 5.416 3.783 -4.664 1.00 10.23 C ATOM 498 O GLU A 34 4.484 3.801 -5.467 1.00 54.24 O ATOM 499 CB GLU A 34 4.794 1.891 -3.138 1.00 63.21 C ATOM 500 CG GLU A 34 4.199 0.591 -3.652 1.00 20.42 C ATOM 501 CD GLU A 34 5.095 -0.604 -3.393 1.00 61.21 C ATOM 502 OE1 GLU A 34 6.185 -0.673 -3.999 1.00 20.23 O ATOM 503 OE2 GLU A 34 4.707 -1.472 -2.583 1.00 71.10 O ATOM 0 H GLU A 34 7.009 2.590 -2.277 1.00 11.32 H new ATOM 0 HA GLU A 34 6.086 1.764 -4.854 1.00 53.25 H new ATOM 0 HB2 GLU A 34 5.209 1.723 -2.144 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.998 2.628 -3.031 1.00 63.21 H new ATOM 0 HG2 GLU A 34 3.232 0.425 -3.176 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.016 0.678 -4.723 1.00 20.42 H new ATOM 510 N CYS A 35 6.064 4.882 -4.287 1.00 34.03 N ATOM 511 CA CYS A 35 5.708 6.199 -4.807 1.00 51.31 C ATOM 512 C CYS A 35 6.578 6.565 -6.008 1.00 2.43 C ATOM 513 O CYS A 35 6.861 7.739 -6.247 1.00 20.32 O ATOM 514 CB CYS A 35 5.863 7.254 -3.711 1.00 24.41 C ATOM 515 SG CYS A 35 5.265 6.717 -2.075 1.00 51.41 S ATOM 0 H CYS A 35 6.838 4.887 -3.623 1.00 34.03 H new ATOM 0 HA CYS A 35 4.668 6.168 -5.133 1.00 51.31 H new ATOM 0 HB2 CYS A 35 6.915 7.527 -3.630 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.322 8.153 -4.007 1.00 24.41 H new ATOM 520 N GLY A 36 7.010 5.551 -6.754 1.00 63.22 N ATOM 521 CA GLY A 36 7.854 5.785 -7.912 1.00 52.33 C ATOM 522 C GLY A 36 7.089 5.861 -9.224 1.00 55.01 C ATOM 523 O GLY A 36 7.307 6.780 -10.013 1.00 64.32 O ATOM 0 H GLY A 36 6.790 4.571 -6.576 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.403 6.716 -7.768 1.00 52.33 H new ATOM 0 HA3 GLY A 36 8.593 4.986 -7.979 1.00 52.33 H new ATOM 527 N PRO A 37 6.191 4.899 -9.499 1.00 73.14 N ATOM 528 CA PRO A 37 5.419 4.876 -10.742 1.00 23.15 C ATOM 529 C PRO A 37 4.192 5.780 -10.697 1.00 63.30 C ATOM 530 O PRO A 37 3.950 6.560 -11.620 1.00 0.41 O ATOM 531 CB PRO A 37 5.004 3.413 -10.854 1.00 62.32 C ATOM 532 CG PRO A 37 4.887 2.943 -9.444 1.00 11.42 C ATOM 533 CD PRO A 37 5.868 3.752 -8.631 1.00 1.33 C ATOM 0 HA PRO A 37 5.997 5.245 -11.589 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.058 3.309 -11.386 1.00 62.32 H new ATOM 0 HB3 PRO A 37 5.744 2.833 -11.405 1.00 62.32 H new ATOM 0 HG2 PRO A 37 3.871 3.081 -9.074 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.110 1.879 -9.372 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.431 4.077 -7.687 1.00 1.33 H new ATOM 0 HD3 PRO A 37 6.758 3.172 -8.388 1.00 1.33 H new ATOM 541 N THR A 38 3.419 5.673 -9.623 1.00 72.51 N ATOM 542 CA THR A 38 2.215 6.483 -9.466 1.00 5.33 C ATOM 543 C THR A 38 2.443 7.602 -8.461 1.00 31.43 C ATOM 544 O THR A 38 1.890 8.694 -8.594 1.00 73.30 O ATOM 545 CB THR A 38 1.031 5.618 -9.009 1.00 71.42 C ATOM 546 OG1 THR A 38 0.060 6.409 -8.345 1.00 73.30 O ATOM 547 CG2 THR A 38 1.420 4.495 -8.071 1.00 44.04 C ATOM 0 H THR A 38 3.603 5.035 -8.849 1.00 72.51 H new ATOM 0 HA THR A 38 1.982 6.920 -10.437 1.00 5.33 H new ATOM 0 HB THR A 38 0.634 5.179 -9.924 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.409 6.968 -8.999 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.531 3.929 -7.792 1.00 44.04 H new ATOM 0 HG22 THR A 38 2.129 3.834 -8.569 1.00 44.04 H new ATOM 0 HG23 THR A 38 1.880 4.912 -7.175 1.00 44.04 H new ATOM 555 N GLY A 39 3.242 7.315 -7.441 1.00 33.13 N ATOM 556 CA GLY A 39 3.502 8.299 -6.411 1.00 62.14 C ATOM 557 C GLY A 39 2.441 8.269 -5.327 1.00 14.14 C ATOM 558 O GLY A 39 2.615 8.852 -4.257 1.00 32.31 O ATOM 0 H GLY A 39 3.713 6.420 -7.310 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.480 8.113 -5.968 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.538 9.293 -6.858 1.00 62.14 H new ATOM 562 N TYR A 40 1.337 7.579 -5.610 1.00 12.43 N ATOM 563 CA TYR A 40 0.235 7.453 -4.669 1.00 72.12 C ATOM 564 C TYR A 40 0.280 6.088 -3.989 1.00 52.23 C ATOM 565 O TYR A 40 0.436 5.064 -4.656 1.00 63.24 O ATOM 566 CB TYR A 40 -1.099 7.625 -5.402 1.00 3.43 C ATOM 567 CG TYR A 40 -1.405 9.048 -5.831 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.431 10.041 -5.800 1.00 71.14 C ATOM 569 CD2 TYR A 40 -2.676 9.395 -6.274 1.00 11.45 C ATOM 570 CE1 TYR A 40 -0.715 11.333 -6.196 1.00 4.45 C ATOM 571 CE2 TYR A 40 -2.967 10.685 -6.675 1.00 41.14 C ATOM 572 CZ TYR A 40 -1.984 11.651 -6.634 1.00 61.44 C ATOM 573 OH TYR A 40 -2.269 12.937 -7.030 1.00 3.50 O ATOM 0 H TYR A 40 1.186 7.095 -6.495 1.00 12.43 H new ATOM 0 HA TYR A 40 0.329 8.230 -3.910 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -1.099 6.985 -6.285 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.902 7.274 -4.754 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.565 9.797 -5.460 1.00 71.14 H new ATOM 0 HD2 TYR A 40 -3.450 8.643 -6.305 1.00 11.45 H new ATOM 0 HE1 TYR A 40 0.053 12.091 -6.163 1.00 4.45 H new ATOM 0 HE2 TYR A 40 -3.960 10.935 -7.019 1.00 41.14 H new ATOM 0 HH TYR A 40 -3.206 12.993 -7.311 1.00 3.50 H new ATOM 583 N VAL A 41 0.147 6.068 -2.665 1.00 42.43 N ATOM 584 CA VAL A 41 0.181 4.811 -1.922 1.00 62.13 C ATOM 585 C VAL A 41 -1.138 4.539 -1.205 1.00 74.32 C ATOM 586 O VAL A 41 -1.669 5.401 -0.503 1.00 3.13 O ATOM 587 CB VAL A 41 1.325 4.789 -0.895 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.672 4.874 -1.593 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.165 5.918 0.111 1.00 64.44 C ATOM 0 H VAL A 41 0.016 6.900 -2.089 1.00 42.43 H new ATOM 0 HA VAL A 41 0.350 4.027 -2.660 1.00 62.13 H new ATOM 0 HB VAL A 41 1.282 3.844 -0.353 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.469 4.857 -0.849 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.787 4.025 -2.267 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.728 5.801 -2.164 1.00 2.21 H new ATOM 0 HG21 VAL A 41 1.985 5.885 0.829 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.178 6.875 -0.411 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.217 5.805 0.637 1.00 64.44 H new ATOM 599 N GLU A 42 -1.659 3.329 -1.395 1.00 61.52 N ATOM 600 CA GLU A 42 -2.918 2.914 -0.781 1.00 3.23 C ATOM 601 C GLU A 42 -2.676 2.022 0.432 1.00 23.24 C ATOM 602 O GLU A 42 -1.546 1.613 0.703 1.00 50.54 O ATOM 603 CB GLU A 42 -3.773 2.160 -1.804 1.00 62.53 C ATOM 604 CG GLU A 42 -2.984 1.169 -2.640 1.00 13.02 C ATOM 605 CD GLU A 42 -3.745 -0.117 -2.899 1.00 72.20 C ATOM 606 OE1 GLU A 42 -4.951 -0.170 -2.579 1.00 31.14 O ATOM 607 OE2 GLU A 42 -3.134 -1.072 -3.425 1.00 2.41 O ATOM 0 H GLU A 42 -1.223 2.612 -1.975 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.441 3.811 -0.450 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.568 1.629 -1.280 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.253 2.881 -2.466 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.724 1.630 -3.593 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -2.048 0.936 -2.132 1.00 13.02 H new ATOM 614 N LYS A 43 -3.752 1.716 1.153 1.00 11.22 N ATOM 615 CA LYS A 43 -3.668 0.863 2.333 1.00 62.41 C ATOM 616 C LYS A 43 -4.469 -0.420 2.126 1.00 53.12 C ATOM 617 O LYS A 43 -5.681 -0.453 2.349 1.00 1.11 O ATOM 618 CB LYS A 43 -4.178 1.606 3.570 1.00 42.13 C ATOM 619 CG LYS A 43 -3.269 1.467 4.780 1.00 13.50 C ATOM 620 CD LYS A 43 -3.261 2.735 5.618 1.00 11.04 C ATOM 621 CE LYS A 43 -3.131 2.421 7.100 1.00 11.11 C ATOM 622 NZ LYS A 43 -1.709 2.273 7.515 1.00 54.40 N ATOM 0 H LYS A 43 -4.693 2.047 0.939 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.622 0.600 2.489 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -4.289 2.663 3.329 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -5.169 1.232 3.826 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.601 0.628 5.391 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -2.255 1.241 4.451 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -2.434 3.374 5.306 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -4.180 3.294 5.443 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -3.598 3.216 7.682 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -3.672 1.502 7.325 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -1.563 2.747 8.429 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -1.478 1.263 7.608 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -1.091 2.705 6.798 1.00 54.40 H new ATOM 636 N ILE A 44 -3.785 -1.470 1.691 1.00 32.43 N ATOM 637 CA ILE A 44 -4.426 -2.757 1.447 1.00 61.52 C ATOM 638 C ILE A 44 -4.217 -3.711 2.617 1.00 63.40 C ATOM 639 O ILE A 44 -3.103 -3.854 3.121 1.00 33.33 O ATOM 640 CB ILE A 44 -3.886 -3.411 0.161 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.368 -3.592 0.253 1.00 72.31 C ATOM 642 CG2 ILE A 44 -4.255 -2.577 -1.057 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.941 -5.037 0.366 1.00 31.45 C ATOM 0 H ILE A 44 -2.783 -1.456 1.499 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.493 -2.564 1.332 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.344 -4.394 0.052 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -1.903 -3.152 -0.629 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -1.996 -3.042 1.118 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -3.865 -3.054 -1.956 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.340 -2.498 -1.129 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -3.825 -1.580 -0.960 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.854 -5.091 0.427 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.377 -5.476 1.263 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.283 -5.587 -0.511 1.00 31.45 H new ATOM 655 N THR A 45 -5.294 -4.364 3.045 1.00 55.41 N ATOM 656 CA THR A 45 -5.226 -5.306 4.157 1.00 51.25 C ATOM 657 C THR A 45 -5.288 -6.745 3.657 1.00 40.22 C ATOM 658 O THR A 45 -6.081 -7.071 2.773 1.00 1.12 O ATOM 659 CB THR A 45 -6.369 -5.047 5.141 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.534 -3.658 5.364 1.00 3.01 O ATOM 661 CG2 THR A 45 -6.162 -5.708 6.487 1.00 42.42 C ATOM 0 H THR A 45 -6.223 -4.258 2.639 1.00 55.41 H new ATOM 0 HA THR A 45 -4.274 -5.159 4.667 1.00 51.25 H new ATOM 0 HB THR A 45 -7.254 -5.480 4.675 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.270 -3.513 5.994 1.00 3.01 H new ATOM 0 HG21 THR A 45 -7.008 -5.484 7.136 1.00 42.42 H new ATOM 0 HG22 THR A 45 -6.082 -6.787 6.354 1.00 42.42 H new ATOM 0 HG23 THR A 45 -5.246 -5.330 6.941 1.00 42.42 H new ATOM 669 N CYS A 46 -4.447 -7.604 4.226 1.00 64.32 N ATOM 670 CA CYS A 46 -4.412 -9.008 3.833 1.00 13.53 C ATOM 671 C CYS A 46 -5.354 -9.843 4.689 1.00 55.44 C ATOM 672 O CYS A 46 -5.191 -9.930 5.905 1.00 70.35 O ATOM 673 CB CYS A 46 -2.988 -9.563 3.936 1.00 22.14 C ATOM 674 SG CYS A 46 -1.847 -8.897 2.679 1.00 51.55 S ATOM 0 H CYS A 46 -3.783 -7.353 4.958 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.743 -9.068 2.796 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.592 -9.341 4.927 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -3.023 -10.648 3.843 1.00 22.14 H new ATOM 679 N SER A 47 -6.337 -10.467 4.043 1.00 45.25 N ATOM 680 CA SER A 47 -7.300 -11.308 4.743 1.00 42.35 C ATOM 681 C SER A 47 -6.576 -12.305 5.639 1.00 14.03 C ATOM 682 O SER A 47 -7.099 -12.727 6.671 1.00 21.44 O ATOM 683 CB SER A 47 -8.182 -12.051 3.738 1.00 63.32 C ATOM 684 OG SER A 47 -8.967 -13.040 4.381 1.00 14.35 O ATOM 0 H SER A 47 -6.486 -10.405 3.036 1.00 45.25 H new ATOM 0 HA SER A 47 -7.932 -10.672 5.363 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.833 -11.342 3.227 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.557 -12.517 2.976 1.00 63.32 H new ATOM 0 HG SER A 47 -9.523 -13.499 3.717 1.00 14.35 H new ATOM 690 N SER A 48 -5.361 -12.665 5.239 1.00 3.45 N ATOM 691 CA SER A 48 -4.549 -13.597 6.000 1.00 4.33 C ATOM 692 C SER A 48 -3.758 -12.856 7.070 1.00 11.24 C ATOM 693 O SER A 48 -2.750 -12.212 6.779 1.00 45.14 O ATOM 694 CB SER A 48 -3.600 -14.356 5.072 1.00 32.31 C ATOM 695 OG SER A 48 -2.500 -14.892 5.788 1.00 44.11 O ATOM 0 H SER A 48 -4.918 -12.321 4.387 1.00 3.45 H new ATOM 0 HA SER A 48 -5.209 -14.315 6.487 1.00 4.33 H new ATOM 0 HB2 SER A 48 -4.141 -15.161 4.575 1.00 32.31 H new ATOM 0 HB3 SER A 48 -3.238 -13.686 4.292 1.00 32.31 H new ATOM 0 HG SER A 48 -2.194 -15.714 5.350 1.00 44.11 H new ATOM 701 N SER A 49 -4.239 -12.947 8.304 1.00 21.11 N ATOM 702 CA SER A 49 -3.612 -12.291 9.453 1.00 51.02 C ATOM 703 C SER A 49 -3.974 -10.810 9.513 1.00 25.33 C ATOM 704 O SER A 49 -3.401 -10.061 10.303 1.00 51.41 O ATOM 705 CB SER A 49 -2.084 -12.448 9.426 1.00 14.34 C ATOM 706 OG SER A 49 -1.653 -13.395 10.389 1.00 42.14 O ATOM 0 H SER A 49 -5.077 -13.478 8.540 1.00 21.11 H new ATOM 0 HA SER A 49 -3.997 -12.783 10.346 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.765 -12.763 8.433 1.00 14.34 H new ATOM 0 HB3 SER A 49 -1.612 -11.485 9.622 1.00 14.34 H new ATOM 0 HG SER A 49 -0.677 -13.479 10.351 1.00 42.14 H new ATOM 712 N LYS A 50 -4.925 -10.390 8.675 1.00 72.14 N ATOM 713 CA LYS A 50 -5.351 -8.992 8.636 1.00 20.52 C ATOM 714 C LYS A 50 -4.143 -8.067 8.733 1.00 2.24 C ATOM 715 O LYS A 50 -3.891 -7.460 9.774 1.00 33.43 O ATOM 716 CB LYS A 50 -6.330 -8.703 9.777 1.00 22.21 C ATOM 717 CG LYS A 50 -7.785 -8.688 9.340 1.00 61.25 C ATOM 718 CD LYS A 50 -8.098 -7.467 8.491 1.00 54.41 C ATOM 719 CE LYS A 50 -9.576 -7.397 8.140 1.00 54.43 C ATOM 720 NZ LYS A 50 -10.416 -7.094 9.331 1.00 32.11 N ATOM 0 H LYS A 50 -5.413 -10.998 8.017 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.855 -8.809 7.687 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -6.201 -9.455 10.555 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -6.083 -7.739 10.222 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -8.005 -9.593 8.773 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -8.430 -8.697 10.219 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -7.807 -6.564 9.029 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -7.507 -7.497 7.576 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -9.733 -6.631 7.381 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -9.891 -8.346 7.705 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -11.389 -6.888 9.026 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -10.420 -7.914 9.971 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -10.027 -6.268 9.829 1.00 32.11 H new ATOM 734 N ARG A 51 -3.389 -7.980 7.645 1.00 1.11 N ATOM 735 CA ARG A 51 -2.196 -7.149 7.611 1.00 14.13 C ATOM 736 C ARG A 51 -2.330 -6.033 6.583 1.00 53.14 C ATOM 737 O ARG A 51 -2.501 -6.285 5.390 1.00 22.30 O ATOM 738 CB ARG A 51 -0.971 -8.013 7.310 1.00 42.52 C ATOM 739 CG ARG A 51 0.097 -7.953 8.390 1.00 52.54 C ATOM 740 CD ARG A 51 1.351 -8.705 7.974 1.00 73.22 C ATOM 741 NE ARG A 51 2.488 -8.390 8.835 1.00 64.03 N ATOM 742 CZ ARG A 51 3.585 -9.139 8.919 1.00 42.13 C ATOM 743 NH1 ARG A 51 3.697 -10.246 8.196 1.00 21.42 N ATOM 744 NH2 ARG A 51 4.573 -8.780 9.727 1.00 50.42 N ATOM 0 H ARG A 51 -3.584 -8.475 6.775 1.00 1.11 H new ATOM 0 HA ARG A 51 -2.073 -6.684 8.589 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -1.289 -9.048 7.183 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.536 -7.694 6.363 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.347 -6.913 8.599 1.00 52.54 H new ATOM 0 HG3 ARG A 51 -0.294 -8.378 9.314 1.00 52.54 H new ATOM 0 HD2 ARG A 51 1.158 -9.777 8.006 1.00 73.22 H new ATOM 0 HD3 ARG A 51 1.598 -8.456 6.942 1.00 73.22 H new ATOM 0 HE ARG A 51 2.438 -7.546 9.406 1.00 64.03 H new ATOM 0 HH11 ARG A 51 2.940 -10.526 7.572 1.00 21.42 H new ATOM 0 HH12 ARG A 51 4.540 -10.816 8.264 1.00 21.42 H new ATOM 0 HH21 ARG A 51 4.492 -7.930 10.284 1.00 50.42 H new ATOM 0 HH22 ARG A 51 5.414 -9.354 9.791 1.00 50.42 H new ATOM 758 N ASN A 52 -2.251 -4.797 7.061 1.00 34.42 N ATOM 759 CA ASN A 52 -2.362 -3.629 6.196 1.00 23.12 C ATOM 760 C ASN A 52 -0.995 -3.204 5.677 1.00 31.12 C ATOM 761 O ASN A 52 -0.167 -2.684 6.426 1.00 2.31 O ATOM 762 CB ASN A 52 -3.018 -2.468 6.947 1.00 20.24 C ATOM 763 CG ASN A 52 -2.208 -2.025 8.149 1.00 4.31 C ATOM 764 OD1 ASN A 52 -1.376 -1.122 8.053 1.00 5.34 O ATOM 765 ND2 ASN A 52 -2.446 -2.661 9.290 1.00 3.21 N ATOM 0 H ASN A 52 -2.110 -4.577 8.047 1.00 34.42 H new ATOM 0 HA ASN A 52 -2.987 -3.900 5.345 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -3.145 -1.625 6.268 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -4.014 -2.767 7.274 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -1.930 -2.407 10.133 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -3.145 -3.403 9.324 1.00 3.21 H new ATOM 772 N GLU A 53 -0.764 -3.426 4.389 1.00 41.33 N ATOM 773 CA GLU A 53 0.502 -3.066 3.766 1.00 4.05 C ATOM 774 C GLU A 53 0.377 -1.748 3.009 1.00 61.35 C ATOM 775 O GLU A 53 -0.729 -1.291 2.717 1.00 75.32 O ATOM 776 CB GLU A 53 0.961 -4.173 2.815 1.00 12.24 C ATOM 777 CG GLU A 53 2.072 -5.041 3.381 1.00 2.20 C ATOM 778 CD GLU A 53 3.265 -4.230 3.847 1.00 62.15 C ATOM 779 OE1 GLU A 53 3.851 -3.506 3.016 1.00 35.21 O ATOM 780 OE2 GLU A 53 3.613 -4.319 5.044 1.00 30.34 O ATOM 0 H GLU A 53 -1.439 -3.854 3.755 1.00 41.33 H new ATOM 0 HA GLU A 53 1.245 -2.944 4.554 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.108 -4.805 2.568 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.303 -3.721 1.884 1.00 12.24 H new ATOM 0 HG2 GLU A 53 1.684 -5.622 4.217 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.395 -5.752 2.621 1.00 2.20 H new ATOM 787 N PHE A 54 1.517 -1.147 2.695 1.00 62.12 N ATOM 788 CA PHE A 54 1.537 0.118 1.969 1.00 52.31 C ATOM 789 C PHE A 54 1.916 -0.107 0.509 1.00 20.21 C ATOM 790 O PHE A 54 3.095 -0.202 0.170 1.00 71.11 O ATOM 791 CB PHE A 54 2.521 1.089 2.621 1.00 31.23 C ATOM 792 CG PHE A 54 1.921 1.888 3.743 1.00 44.21 C ATOM 793 CD1 PHE A 54 0.972 2.864 3.486 1.00 53.04 C ATOM 794 CD2 PHE A 54 2.306 1.662 5.056 1.00 60.55 C ATOM 795 CE1 PHE A 54 0.418 3.600 4.516 1.00 20.43 C ATOM 796 CE2 PHE A 54 1.757 2.394 6.090 1.00 31.14 C ATOM 797 CZ PHE A 54 0.811 3.365 5.820 1.00 5.43 C ATOM 0 H PHE A 54 2.439 -1.514 2.931 1.00 62.12 H new ATOM 0 HA PHE A 54 0.537 0.550 2.007 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.375 0.528 3.001 1.00 31.23 H new ATOM 0 HB3 PHE A 54 2.901 1.772 1.862 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.662 3.052 2.469 1.00 53.04 H new ATOM 0 HD2 PHE A 54 3.044 0.904 5.272 1.00 60.55 H new ATOM 0 HE1 PHE A 54 -0.321 4.358 4.302 1.00 20.43 H new ATOM 0 HE2 PHE A 54 2.066 2.208 7.108 1.00 31.14 H new ATOM 0 HZ PHE A 54 0.380 3.939 6.627 1.00 5.43 H new ATOM 807 N LYS A 55 0.906 -0.191 -0.349 1.00 44.01 N ATOM 808 CA LYS A 55 1.129 -0.406 -1.773 1.00 73.11 C ATOM 809 C LYS A 55 0.844 0.866 -2.563 1.00 63.12 C ATOM 810 O LYS A 55 0.445 1.880 -1.996 1.00 60.32 O ATOM 811 CB LYS A 55 0.248 -1.551 -2.281 1.00 13.23 C ATOM 812 CG LYS A 55 1.022 -2.614 -3.044 1.00 41.25 C ATOM 813 CD LYS A 55 0.327 -3.963 -2.983 1.00 62.10 C ATOM 814 CE LYS A 55 -1.024 -3.926 -3.677 1.00 31.24 C ATOM 815 NZ LYS A 55 -0.913 -3.454 -5.085 1.00 13.13 N ATOM 0 H LYS A 55 -0.076 -0.113 -0.083 1.00 44.01 H new ATOM 0 HA LYS A 55 2.175 -0.674 -1.918 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.255 -2.016 -1.433 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.529 -1.143 -2.928 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.133 -2.308 -4.084 1.00 41.25 H new ATOM 0 HG3 LYS A 55 2.026 -2.702 -2.629 1.00 41.25 H new ATOM 0 HD2 LYS A 55 0.957 -4.719 -3.451 1.00 62.10 H new ATOM 0 HD3 LYS A 55 0.194 -4.258 -1.942 1.00 62.10 H new ATOM 0 HE2 LYS A 55 -1.467 -4.922 -3.662 1.00 31.24 H new ATOM 0 HE3 LYS A 55 -1.697 -3.269 -3.126 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 -1.796 -3.664 -5.592 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -0.744 -2.428 -5.095 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -0.121 -3.940 -5.553 1.00 13.13 H new ATOM 829 N SER A 56 1.053 0.807 -3.873 1.00 61.14 N ATOM 830 CA SER A 56 0.814 1.959 -4.737 1.00 14.20 C ATOM 831 C SER A 56 -0.233 1.629 -5.794 1.00 33.41 C ATOM 832 O SER A 56 -0.227 0.537 -6.362 1.00 61.31 O ATOM 833 CB SER A 56 2.115 2.396 -5.413 1.00 42.24 C ATOM 834 OG SER A 56 2.503 1.474 -6.418 1.00 4.04 O ATOM 0 H SER A 56 1.387 -0.024 -4.360 1.00 61.14 H new ATOM 0 HA SER A 56 0.443 2.777 -4.120 1.00 14.20 H new ATOM 0 HB2 SER A 56 1.986 3.385 -5.853 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.906 2.480 -4.667 1.00 42.24 H new ATOM 0 HG SER A 56 3.336 1.777 -6.836 1.00 4.04 H new ATOM 840 N CYS A 57 -1.130 2.574 -6.062 1.00 64.24 N ATOM 841 CA CYS A 57 -2.170 2.358 -7.062 1.00 63.31 C ATOM 842 C CYS A 57 -2.167 3.481 -8.095 1.00 53.51 C ATOM 843 O CYS A 57 -1.589 4.543 -7.868 1.00 2.13 O ATOM 844 CB CYS A 57 -3.553 2.219 -6.398 1.00 44.32 C ATOM 845 SG CYS A 57 -4.508 3.766 -6.185 1.00 74.43 S ATOM 0 H CYS A 57 -1.158 3.486 -5.607 1.00 64.24 H new ATOM 0 HA CYS A 57 -1.955 1.423 -7.580 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.150 1.527 -6.992 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.418 1.762 -5.418 1.00 44.32 H new ATOM 850 N ARG A 58 -2.805 3.239 -9.232 1.00 31.41 N ATOM 851 CA ARG A 58 -2.861 4.233 -10.294 1.00 62.35 C ATOM 852 C ARG A 58 -3.543 5.507 -9.809 1.00 33.04 C ATOM 853 O ARG A 58 -4.477 5.458 -9.009 1.00 54.43 O ATOM 854 CB ARG A 58 -3.603 3.673 -11.506 1.00 21.10 C ATOM 855 CG ARG A 58 -3.162 4.287 -12.824 1.00 44.23 C ATOM 856 CD ARG A 58 -4.317 4.389 -13.809 1.00 3.11 C ATOM 857 NE ARG A 58 -4.029 3.696 -15.062 1.00 31.04 N ATOM 858 CZ ARG A 58 -3.070 4.062 -15.909 1.00 14.44 C ATOM 859 NH1 ARG A 58 -2.304 5.112 -15.641 1.00 70.32 N ATOM 860 NH2 ARG A 58 -2.875 3.376 -17.027 1.00 52.21 N ATOM 0 H ARG A 58 -3.289 2.366 -9.442 1.00 31.41 H new ATOM 0 HA ARG A 58 -1.839 4.477 -10.584 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -3.452 2.594 -11.548 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -4.672 3.840 -11.376 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -2.748 5.279 -12.643 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -2.365 3.684 -13.258 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -5.216 3.967 -13.359 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -4.527 5.439 -14.015 1.00 3.11 H new ATOM 0 HE ARG A 58 -4.597 2.883 -15.302 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -2.449 5.643 -14.782 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -1.570 5.388 -16.294 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -3.460 2.568 -17.238 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -2.140 3.657 -17.676 1.00 52.21 H new ATOM 874 N SER A 59 -3.067 6.647 -10.295 1.00 52.53 N ATOM 875 CA SER A 59 -3.628 7.937 -9.909 1.00 74.44 C ATOM 876 C SER A 59 -4.402 8.565 -11.065 1.00 41.43 C ATOM 877 O SER A 59 -5.329 9.346 -10.853 1.00 4.30 O ATOM 878 CB SER A 59 -2.516 8.882 -9.455 1.00 45.24 C ATOM 879 OG SER A 59 -1.649 8.243 -8.534 1.00 1.43 O ATOM 0 H SER A 59 -2.294 6.705 -10.957 1.00 52.53 H new ATOM 0 HA SER A 59 -4.318 7.771 -9.082 1.00 74.44 H new ATOM 0 HB2 SER A 59 -1.947 9.221 -10.320 1.00 45.24 H new ATOM 0 HB3 SER A 59 -2.953 9.768 -8.994 1.00 45.24 H new ATOM 0 HG SER A 59 -1.447 8.855 -7.796 1.00 1.43 H new