USER MOD reduce.3.24.130724 H: found=0, std=0, add=388, rem=0, adj=14 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 31 THR OG1 : rot -96:sc= 1.17 USER MOD Set 1.2: A 32 THR OG1 : rot 79:sc= 0.997 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -0.185 X(o=-0.18,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot -165:sc= 1.3 USER MOD Single : A 40 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 146:sc= 0.509 (180deg=0.148) 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 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 ASN : amide:sc= -0.701 X(o=-0.7,f=-0.81) USER MOD Single : A 55 LYS NZ :NH3+ 169:sc= -0.0301 (180deg=-0.167) USER MOD Single : A 56 SER OG : rot 180:sc= 0 USER MOD Single : A 59 SER OG : rot -180:sc= 1.29 USER MOD ----------------------------------------------------------------- ATOM 82 N PHE A 7 9.498 -9.609 2.112 1.00 12.34 N ATOM 83 CA PHE A 7 8.367 -9.461 1.201 1.00 72.33 C ATOM 84 C PHE A 7 7.122 -8.992 1.950 1.00 64.42 C ATOM 85 O PHE A 7 7.077 -9.024 3.180 1.00 12.34 O ATOM 86 CB PHE A 7 8.074 -10.783 0.481 1.00 10.32 C ATOM 87 CG PHE A 7 8.527 -12.003 1.232 1.00 63.12 C ATOM 88 CD1 PHE A 7 7.951 -12.340 2.446 1.00 51.23 C ATOM 89 CD2 PHE A 7 9.529 -12.814 0.723 1.00 14.34 C ATOM 90 CE1 PHE A 7 8.364 -13.461 3.139 1.00 21.01 C ATOM 91 CE2 PHE A 7 9.948 -13.937 1.411 1.00 1.23 C ATOM 92 CZ PHE A 7 9.365 -14.261 2.621 1.00 33.20 C ATOM 0 HA PHE A 7 8.633 -8.707 0.460 1.00 72.33 H new ATOM 0 HB2 PHE A 7 7.001 -10.857 0.302 1.00 10.32 H new ATOM 0 HB3 PHE A 7 8.560 -10.769 -0.495 1.00 10.32 H new ATOM 0 HD1 PHE A 7 7.169 -11.718 2.856 1.00 51.23 H new ATOM 0 HD2 PHE A 7 9.988 -12.565 -0.223 1.00 14.34 H new ATOM 0 HE1 PHE A 7 7.906 -13.712 4.084 1.00 21.01 H new ATOM 0 HE2 PHE A 7 10.730 -14.560 1.003 1.00 1.23 H new ATOM 0 HZ PHE A 7 9.691 -15.138 3.161 1.00 33.20 H new ATOM 102 N PRO A 8 6.090 -8.548 1.213 1.00 43.45 N ATOM 103 CA PRO A 8 4.840 -8.072 1.802 1.00 73.54 C ATOM 104 C PRO A 8 3.876 -9.213 2.102 1.00 53.23 C ATOM 105 O PRO A 8 4.257 -10.383 2.069 1.00 60.40 O ATOM 106 CB PRO A 8 4.280 -7.179 0.700 1.00 63.11 C ATOM 107 CG PRO A 8 4.718 -7.845 -0.560 1.00 22.45 C ATOM 108 CD PRO A 8 6.057 -8.475 -0.263 1.00 2.34 C ATOM 0 HA PRO A 8 4.989 -7.569 2.757 1.00 73.54 H new ATOM 0 HB2 PRO A 8 3.194 -7.108 0.757 1.00 63.11 H new ATOM 0 HB3 PRO A 8 4.670 -6.164 0.772 1.00 63.11 H new ATOM 0 HG2 PRO A 8 3.995 -8.598 -0.873 1.00 22.45 H new ATOM 0 HG3 PRO A 8 4.800 -7.124 -1.373 1.00 22.45 H new ATOM 0 HD2 PRO A 8 6.144 -9.463 -0.715 1.00 2.34 H new ATOM 0 HD3 PRO A 8 6.878 -7.873 -0.653 1.00 2.34 H new ATOM 116 N CYS A 9 2.624 -8.870 2.384 1.00 73.50 N ATOM 117 CA CYS A 9 1.612 -9.875 2.676 1.00 71.31 C ATOM 118 C CYS A 9 0.702 -10.089 1.470 1.00 50.22 C ATOM 119 O CYS A 9 0.162 -11.176 1.275 1.00 63.45 O ATOM 120 CB CYS A 9 0.784 -9.473 3.903 1.00 35.35 C ATOM 121 SG CYS A 9 -0.370 -8.087 3.627 1.00 61.45 S ATOM 0 H CYS A 9 2.288 -7.908 2.416 1.00 73.50 H new ATOM 0 HA CYS A 9 2.121 -10.813 2.897 1.00 71.31 H new ATOM 0 HB2 CYS A 9 0.215 -10.340 4.240 1.00 35.35 H new ATOM 0 HB3 CYS A 9 1.465 -9.205 4.711 1.00 35.35 H new ATOM 126 N TRP A 10 0.537 -9.045 0.662 1.00 35.33 N ATOM 127 CA TRP A 10 -0.308 -9.123 -0.521 1.00 21.04 C ATOM 128 C TRP A 10 0.320 -10.013 -1.590 1.00 44.23 C ATOM 129 O TRP A 10 -0.361 -10.469 -2.508 1.00 71.43 O ATOM 130 CB TRP A 10 -0.562 -7.724 -1.086 1.00 52.13 C ATOM 131 CG TRP A 10 0.683 -6.911 -1.274 1.00 25.45 C ATOM 132 CD1 TRP A 10 1.259 -6.068 -0.368 1.00 32.30 C ATOM 133 CD2 TRP A 10 1.498 -6.855 -2.447 1.00 64.51 C ATOM 134 NE1 TRP A 10 2.383 -5.490 -0.909 1.00 32.22 N ATOM 135 CE2 TRP A 10 2.551 -5.959 -2.184 1.00 35.24 C ATOM 136 CE3 TRP A 10 1.438 -7.477 -3.694 1.00 40.54 C ATOM 137 CZ2 TRP A 10 3.536 -5.671 -3.126 1.00 5.42 C ATOM 138 CZ3 TRP A 10 2.416 -7.192 -4.629 1.00 23.13 C ATOM 139 CH2 TRP A 10 3.453 -6.296 -4.340 1.00 22.11 C ATOM 0 H TRP A 10 0.978 -8.137 0.807 1.00 35.33 H new ATOM 0 HA TRP A 10 -1.259 -9.566 -0.225 1.00 21.04 H new ATOM 0 HB2 TRP A 10 -1.072 -7.817 -2.045 1.00 52.13 H new ATOM 0 HB3 TRP A 10 -1.236 -7.189 -0.417 1.00 52.13 H new ATOM 0 HD1 TRP A 10 0.886 -5.882 0.628 1.00 32.30 H new ATOM 0 HE1 TRP A 10 2.992 -4.821 -0.438 1.00 32.22 H new ATOM 0 HE3 TRP A 10 0.642 -8.169 -3.925 1.00 40.54 H new ATOM 0 HZ2 TRP A 10 4.336 -4.980 -2.906 1.00 5.42 H new ATOM 0 HZ3 TRP A 10 2.380 -7.668 -5.598 1.00 23.13 H new ATOM 0 HH2 TRP A 10 4.202 -6.094 -5.091 1.00 22.11 H new ATOM 150 N LEU A 11 1.620 -10.257 -1.466 1.00 50.21 N ATOM 151 CA LEU A 11 2.331 -11.093 -2.423 1.00 53.45 C ATOM 152 C LEU A 11 2.161 -12.575 -2.096 1.00 25.11 C ATOM 153 O LEU A 11 2.396 -13.436 -2.944 1.00 5.44 O ATOM 154 CB LEU A 11 3.815 -10.723 -2.446 1.00 42.15 C ATOM 155 CG LEU A 11 4.162 -9.534 -3.343 1.00 3.45 C ATOM 156 CD1 LEU A 11 5.643 -9.192 -3.234 1.00 40.54 C ATOM 157 CD2 LEU A 11 3.786 -9.833 -4.787 1.00 3.13 C ATOM 0 H LEU A 11 2.201 -9.888 -0.713 1.00 50.21 H new ATOM 0 HA LEU A 11 1.904 -10.915 -3.410 1.00 53.45 H new ATOM 0 HB2 LEU A 11 4.136 -10.499 -1.429 1.00 42.15 H new ATOM 0 HB3 LEU A 11 4.387 -11.590 -2.777 1.00 42.15 H new ATOM 0 HG LEU A 11 3.588 -8.670 -3.008 1.00 3.45 H new ATOM 0 HD11 LEU A 11 5.869 -8.344 -3.880 1.00 40.54 H new ATOM 0 HD12 LEU A 11 5.882 -8.936 -2.202 1.00 40.54 H new ATOM 0 HD13 LEU A 11 6.239 -10.051 -3.542 1.00 40.54 H new ATOM 0 HD21 LEU A 11 4.039 -8.978 -5.413 1.00 3.13 H new ATOM 0 HD22 LEU A 11 4.334 -10.710 -5.132 1.00 3.13 H new ATOM 0 HD23 LEU A 11 2.715 -10.026 -4.852 1.00 3.13 H new ATOM 169 N VAL A 12 1.747 -12.869 -0.866 1.00 72.05 N ATOM 170 CA VAL A 12 1.543 -14.249 -0.438 1.00 61.41 C ATOM 171 C VAL A 12 0.170 -14.446 0.207 1.00 70.23 C ATOM 172 O VAL A 12 -0.153 -15.541 0.667 1.00 21.03 O ATOM 173 CB VAL A 12 2.631 -14.692 0.559 1.00 12.31 C ATOM 174 CG1 VAL A 12 3.997 -14.700 -0.110 1.00 64.41 C ATOM 175 CG2 VAL A 12 2.633 -13.790 1.784 1.00 31.11 C ATOM 0 H VAL A 12 1.547 -12.171 -0.150 1.00 72.05 H new ATOM 0 HA VAL A 12 1.603 -14.863 -1.337 1.00 61.41 H new ATOM 0 HB VAL A 12 2.407 -15.707 0.886 1.00 12.31 H new ATOM 0 HG11 VAL A 12 4.753 -15.015 0.609 1.00 64.41 H new ATOM 0 HG12 VAL A 12 3.986 -15.393 -0.952 1.00 64.41 H new ATOM 0 HG13 VAL A 12 4.233 -13.698 -0.468 1.00 64.41 H new ATOM 0 HG21 VAL A 12 3.408 -14.119 2.477 1.00 31.11 H new ATOM 0 HG22 VAL A 12 2.831 -12.762 1.479 1.00 31.11 H new ATOM 0 HG23 VAL A 12 1.662 -13.842 2.276 1.00 31.11 H new ATOM 185 N GLU A 13 -0.637 -13.386 0.238 1.00 30.51 N ATOM 186 CA GLU A 13 -1.972 -13.458 0.828 1.00 62.23 C ATOM 187 C GLU A 13 -2.973 -12.650 0.009 1.00 71.05 C ATOM 188 O GLU A 13 -2.611 -12.007 -0.976 1.00 13.44 O ATOM 189 CB GLU A 13 -1.954 -12.932 2.266 1.00 35.34 C ATOM 190 CG GLU A 13 -1.010 -13.685 3.188 1.00 12.21 C ATOM 191 CD GLU A 13 -0.140 -12.762 4.018 1.00 22.13 C ATOM 192 OE1 GLU A 13 -0.642 -12.222 5.026 1.00 73.20 O ATOM 193 OE2 GLU A 13 1.043 -12.581 3.661 1.00 73.11 O ATOM 0 H GLU A 13 -0.390 -12.470 -0.137 1.00 30.51 H new ATOM 0 HA GLU A 13 -2.277 -14.504 0.830 1.00 62.23 H new ATOM 0 HB2 GLU A 13 -1.670 -11.880 2.253 1.00 35.34 H new ATOM 0 HB3 GLU A 13 -2.963 -12.985 2.674 1.00 35.34 H new ATOM 0 HG2 GLU A 13 -1.591 -14.324 3.853 1.00 12.21 H new ATOM 0 HG3 GLU A 13 -0.373 -14.340 2.593 1.00 12.21 H new ATOM 200 N GLU A 14 -4.231 -12.680 0.433 1.00 64.30 N ATOM 201 CA GLU A 14 -5.286 -11.940 -0.250 1.00 13.44 C ATOM 202 C GLU A 14 -5.455 -10.566 0.385 1.00 41.45 C ATOM 203 O GLU A 14 -5.784 -10.454 1.566 1.00 52.02 O ATOM 204 CB GLU A 14 -6.611 -12.703 -0.192 1.00 52.51 C ATOM 205 CG GLU A 14 -6.453 -14.216 -0.189 1.00 60.12 C ATOM 206 CD GLU A 14 -7.743 -14.938 -0.523 1.00 4.11 C ATOM 207 OE1 GLU A 14 -8.591 -15.090 0.381 1.00 13.01 O ATOM 208 OE2 GLU A 14 -7.905 -15.351 -1.691 1.00 61.43 O ATOM 0 H GLU A 14 -4.546 -13.209 1.247 1.00 64.30 H new ATOM 0 HA GLU A 14 -4.999 -11.822 -1.295 1.00 13.44 H new ATOM 0 HB2 GLU A 14 -7.153 -12.403 0.705 1.00 52.51 H new ATOM 0 HB3 GLU A 14 -7.223 -12.413 -1.046 1.00 52.51 H new ATOM 0 HG2 GLU A 14 -5.686 -14.499 -0.910 1.00 60.12 H new ATOM 0 HG3 GLU A 14 -6.104 -14.539 0.792 1.00 60.12 H new ATOM 215 N PHE A 15 -5.217 -9.523 -0.399 1.00 62.02 N ATOM 216 CA PHE A 15 -5.332 -8.156 0.096 1.00 62.31 C ATOM 217 C PHE A 15 -6.602 -7.483 -0.407 1.00 64.22 C ATOM 218 O PHE A 15 -7.155 -7.860 -1.441 1.00 62.13 O ATOM 219 CB PHE A 15 -4.102 -7.341 -0.316 1.00 15.21 C ATOM 220 CG PHE A 15 -4.108 -6.917 -1.759 1.00 71.32 C ATOM 221 CD1 PHE A 15 -4.797 -5.782 -2.157 1.00 73.42 C ATOM 222 CD2 PHE A 15 -3.425 -7.651 -2.714 1.00 11.34 C ATOM 223 CE1 PHE A 15 -4.805 -5.389 -3.481 1.00 0.35 C ATOM 224 CE2 PHE A 15 -3.430 -7.262 -4.040 1.00 35.01 C ATOM 225 CZ PHE A 15 -4.120 -6.130 -4.424 1.00 31.13 C ATOM 0 H PHE A 15 -4.943 -9.596 -1.379 1.00 62.02 H new ATOM 0 HA PHE A 15 -5.387 -8.198 1.184 1.00 62.31 H new ATOM 0 HB2 PHE A 15 -4.039 -6.453 0.313 1.00 15.21 H new ATOM 0 HB3 PHE A 15 -3.206 -7.932 -0.125 1.00 15.21 H new ATOM 0 HD1 PHE A 15 -5.334 -5.198 -1.424 1.00 73.42 H new ATOM 0 HD2 PHE A 15 -2.882 -8.537 -2.419 1.00 11.34 H new ATOM 0 HE1 PHE A 15 -5.346 -4.503 -3.779 1.00 0.35 H new ATOM 0 HE2 PHE A 15 -2.894 -7.844 -4.776 1.00 35.01 H new ATOM 0 HZ PHE A 15 -4.124 -5.824 -5.460 1.00 31.13 H new ATOM 235 N VAL A 16 -7.054 -6.479 0.334 1.00 2.41 N ATOM 236 CA VAL A 16 -8.254 -5.739 -0.026 1.00 31.43 C ATOM 237 C VAL A 16 -8.027 -4.238 0.111 1.00 22.11 C ATOM 238 O VAL A 16 -7.729 -3.743 1.197 1.00 75.14 O ATOM 239 CB VAL A 16 -9.455 -6.146 0.849 1.00 42.12 C ATOM 240 CG1 VAL A 16 -10.014 -7.488 0.399 1.00 43.11 C ATOM 241 CG2 VAL A 16 -9.056 -6.191 2.317 1.00 44.24 C ATOM 0 H VAL A 16 -6.604 -6.158 1.192 1.00 2.41 H new ATOM 0 HA VAL A 16 -8.477 -5.982 -1.065 1.00 31.43 H new ATOM 0 HB VAL A 16 -10.237 -5.396 0.732 1.00 42.12 H new ATOM 0 HG11 VAL A 16 -10.861 -7.759 1.029 1.00 43.11 H new ATOM 0 HG12 VAL A 16 -10.341 -7.417 -0.638 1.00 43.11 H new ATOM 0 HG13 VAL A 16 -9.240 -8.251 0.484 1.00 43.11 H new ATOM 0 HG21 VAL A 16 -9.917 -6.480 2.919 1.00 44.24 H new ATOM 0 HG22 VAL A 16 -8.256 -6.919 2.454 1.00 44.24 H new ATOM 0 HG23 VAL A 16 -8.709 -5.206 2.630 1.00 44.24 H new ATOM 251 N VAL A 17 -8.164 -3.516 -0.997 1.00 45.11 N ATOM 252 CA VAL A 17 -7.968 -2.072 -0.992 1.00 30.33 C ATOM 253 C VAL A 17 -8.924 -1.390 -0.021 1.00 63.52 C ATOM 254 O VAL A 17 -10.057 -1.064 -0.376 1.00 3.11 O ATOM 255 CB VAL A 17 -8.166 -1.469 -2.395 1.00 32.22 C ATOM 256 CG1 VAL A 17 -7.754 -0.003 -2.410 1.00 52.00 C ATOM 257 CG2 VAL A 17 -7.383 -2.261 -3.432 1.00 3.11 C ATOM 0 H VAL A 17 -8.409 -3.907 -1.907 1.00 45.11 H new ATOM 0 HA VAL A 17 -6.941 -1.897 -0.672 1.00 30.33 H new ATOM 0 HB VAL A 17 -9.224 -1.528 -2.650 1.00 32.22 H new ATOM 0 HG11 VAL A 17 -7.901 0.406 -3.410 1.00 52.00 H new ATOM 0 HG12 VAL A 17 -8.363 0.553 -1.697 1.00 52.00 H new ATOM 0 HG13 VAL A 17 -6.703 0.082 -2.134 1.00 52.00 H new ATOM 0 HG21 VAL A 17 -7.535 -1.820 -4.417 1.00 3.11 H new ATOM 0 HG22 VAL A 17 -6.322 -2.237 -3.183 1.00 3.11 H new ATOM 0 HG23 VAL A 17 -7.730 -3.294 -3.439 1.00 3.11 H new ATOM 267 N ALA A 18 -8.457 -1.171 1.204 1.00 24.25 N ATOM 268 CA ALA A 18 -9.267 -0.519 2.224 1.00 24.50 C ATOM 269 C ALA A 18 -9.123 0.995 2.137 1.00 10.51 C ATOM 270 O ALA A 18 -10.034 1.740 2.500 1.00 72.45 O ATOM 271 CB ALA A 18 -8.873 -1.013 3.608 1.00 51.34 C ATOM 0 H ALA A 18 -7.522 -1.436 1.513 1.00 24.25 H new ATOM 0 HA ALA A 18 -10.312 -0.774 2.049 1.00 24.50 H new ATOM 0 HB1 ALA A 18 -9.487 -0.517 4.360 1.00 51.34 H new ATOM 0 HB2 ALA A 18 -9.027 -2.090 3.667 1.00 51.34 H new ATOM 0 HB3 ALA A 18 -7.823 -0.786 3.790 1.00 51.34 H new ATOM 277 N GLU A 19 -7.971 1.441 1.650 1.00 44.14 N ATOM 278 CA GLU A 19 -7.695 2.864 1.507 1.00 31.20 C ATOM 279 C GLU A 19 -7.021 3.147 0.170 1.00 13.33 C ATOM 280 O GLU A 19 -5.874 2.758 -0.049 1.00 51.44 O ATOM 281 CB GLU A 19 -6.802 3.348 2.651 1.00 2.32 C ATOM 282 CG GLU A 19 -7.299 2.937 4.028 1.00 73.04 C ATOM 283 CD GLU A 19 -7.363 4.101 4.998 1.00 2.05 C ATOM 284 OE1 GLU A 19 -7.988 5.126 4.655 1.00 60.55 O ATOM 285 OE2 GLU A 19 -6.787 3.987 6.101 1.00 12.41 O ATOM 0 H GLU A 19 -7.210 0.834 1.346 1.00 44.14 H new ATOM 0 HA GLU A 19 -8.642 3.402 1.543 1.00 31.20 H new ATOM 0 HB2 GLU A 19 -5.795 2.956 2.506 1.00 2.32 H new ATOM 0 HB3 GLU A 19 -6.730 4.435 2.610 1.00 2.32 H new ATOM 0 HG2 GLU A 19 -8.290 2.492 3.934 1.00 73.04 H new ATOM 0 HG3 GLU A 19 -6.641 2.168 4.433 1.00 73.04 H new ATOM 292 N GLU A 20 -7.734 3.830 -0.722 1.00 40.43 N ATOM 293 CA GLU A 20 -7.192 4.165 -2.037 1.00 21.44 C ATOM 294 C GLU A 20 -5.802 4.774 -1.902 1.00 4.42 C ATOM 295 O GLU A 20 -5.438 5.276 -0.839 1.00 22.04 O ATOM 296 CB GLU A 20 -8.124 5.132 -2.766 1.00 70.02 C ATOM 297 CG GLU A 20 -9.484 4.537 -3.092 1.00 42.32 C ATOM 298 CD GLU A 20 -9.428 3.549 -4.240 1.00 42.34 C ATOM 299 OE1 GLU A 20 -8.567 3.719 -5.127 1.00 64.14 O ATOM 300 OE2 GLU A 20 -10.247 2.605 -4.252 1.00 12.54 O ATOM 0 H GLU A 20 -8.685 4.161 -0.560 1.00 40.43 H new ATOM 0 HA GLU A 20 -7.114 3.248 -2.621 1.00 21.44 H new ATOM 0 HB2 GLU A 20 -8.264 6.021 -2.152 1.00 70.02 H new ATOM 0 HB3 GLU A 20 -7.647 5.455 -3.691 1.00 70.02 H new ATOM 0 HG2 GLU A 20 -9.880 4.038 -2.207 1.00 42.32 H new ATOM 0 HG3 GLU A 20 -10.177 5.340 -3.342 1.00 42.32 H new ATOM 307 N CYS A 21 -5.021 4.714 -2.973 1.00 30.53 N ATOM 308 CA CYS A 21 -3.668 5.251 -2.942 1.00 64.42 C ATOM 309 C CYS A 21 -3.665 6.761 -3.143 1.00 40.01 C ATOM 310 O CYS A 21 -4.442 7.299 -3.933 1.00 62.45 O ATOM 311 CB CYS A 21 -2.784 4.568 -3.988 1.00 45.44 C ATOM 312 SG CYS A 21 -3.229 4.927 -5.716 1.00 71.30 S ATOM 0 H CYS A 21 -5.298 4.303 -3.865 1.00 30.53 H new ATOM 0 HA CYS A 21 -3.255 5.043 -1.955 1.00 64.42 H new ATOM 0 HB2 CYS A 21 -1.750 4.871 -3.823 1.00 45.44 H new ATOM 0 HB3 CYS A 21 -2.828 3.490 -3.833 1.00 45.44 H new ATOM 317 N SER A 22 -2.788 7.436 -2.408 1.00 65.32 N ATOM 318 CA SER A 22 -2.676 8.889 -2.485 1.00 10.12 C ATOM 319 C SER A 22 -1.216 9.327 -2.559 1.00 65.14 C ATOM 320 O SER A 22 -0.310 8.546 -2.272 1.00 32.50 O ATOM 321 CB SER A 22 -3.356 9.537 -1.278 1.00 25.22 C ATOM 322 OG SER A 22 -4.727 9.782 -1.534 1.00 65.11 O ATOM 0 H SER A 22 -2.142 6.999 -1.750 1.00 65.32 H new ATOM 0 HA SER A 22 -3.176 9.216 -3.397 1.00 10.12 H new ATOM 0 HB2 SER A 22 -3.256 8.887 -0.409 1.00 25.22 H new ATOM 0 HB3 SER A 22 -2.855 10.474 -1.035 1.00 25.22 H new ATOM 0 HG SER A 22 -5.138 10.195 -0.746 1.00 65.11 H new ATOM 328 N PRO A 23 -0.974 10.592 -2.947 1.00 12.03 N ATOM 329 CA PRO A 23 0.381 11.140 -3.066 1.00 21.13 C ATOM 330 C PRO A 23 1.236 10.869 -1.832 1.00 45.21 C ATOM 331 O PRO A 23 0.718 10.596 -0.750 1.00 51.53 O ATOM 332 CB PRO A 23 0.141 12.641 -3.232 1.00 35.35 C ATOM 333 CG PRO A 23 -1.206 12.735 -3.859 1.00 55.13 C ATOM 334 CD PRO A 23 -2.003 11.588 -3.301 1.00 54.30 C ATOM 0 HA PRO A 23 0.930 10.686 -3.891 1.00 21.13 H new ATOM 0 HB2 PRO A 23 0.169 13.156 -2.272 1.00 35.35 H new ATOM 0 HB3 PRO A 23 0.905 13.098 -3.861 1.00 35.35 H new ATOM 0 HG2 PRO A 23 -1.679 13.689 -3.626 1.00 55.13 H new ATOM 0 HG3 PRO A 23 -1.136 12.670 -4.945 1.00 55.13 H new ATOM 0 HD2 PRO A 23 -2.585 11.890 -2.430 1.00 54.30 H new ATOM 0 HD3 PRO A 23 -2.707 11.194 -4.034 1.00 54.30 H new ATOM 342 N CYS A 24 2.551 10.946 -2.009 1.00 64.21 N ATOM 343 CA CYS A 24 3.489 10.709 -0.918 1.00 41.12 C ATOM 344 C CYS A 24 4.251 11.984 -0.571 1.00 42.30 C ATOM 345 O CYS A 24 4.964 12.538 -1.408 1.00 75.22 O ATOM 346 CB CYS A 24 4.471 9.602 -1.301 1.00 22.43 C ATOM 347 SG CYS A 24 3.684 7.999 -1.656 1.00 62.54 S ATOM 0 H CYS A 24 2.992 11.171 -2.901 1.00 64.21 H new ATOM 0 HA CYS A 24 2.922 10.397 -0.041 1.00 41.12 H new ATOM 0 HB2 CYS A 24 5.035 9.919 -2.178 1.00 22.43 H new ATOM 0 HB3 CYS A 24 5.188 9.471 -0.491 1.00 22.43 H new ATOM 352 N SER A 25 4.096 12.444 0.665 1.00 62.44 N ATOM 353 CA SER A 25 4.772 13.654 1.122 1.00 2.22 C ATOM 354 C SER A 25 6.284 13.529 0.963 1.00 70.25 C ATOM 355 O SER A 25 6.775 12.597 0.327 1.00 14.45 O ATOM 356 CB SER A 25 4.423 13.936 2.585 1.00 74.44 C ATOM 357 OG SER A 25 3.025 13.854 2.802 1.00 60.02 O ATOM 0 H SER A 25 3.508 11.998 1.369 1.00 62.44 H new ATOM 0 HA SER A 25 4.429 14.485 0.506 1.00 2.22 H new ATOM 0 HB2 SER A 25 4.936 13.222 3.229 1.00 74.44 H new ATOM 0 HB3 SER A 25 4.779 14.928 2.862 1.00 74.44 H new ATOM 0 HG SER A 25 2.829 14.037 3.745 1.00 60.02 H new ATOM 363 N ASN A 26 7.016 14.475 1.543 1.00 2.45 N ATOM 364 CA ASN A 26 8.473 14.470 1.465 1.00 61.34 C ATOM 365 C ASN A 26 9.046 13.185 2.052 1.00 52.52 C ATOM 366 O ASN A 26 9.784 12.460 1.385 1.00 3.14 O ATOM 367 CB ASN A 26 9.048 15.682 2.199 1.00 2.43 C ATOM 368 CG ASN A 26 8.709 16.990 1.511 1.00 24.53 C ATOM 369 OD1 ASN A 26 8.161 17.905 2.127 1.00 4.30 O ATOM 370 ND2 ASN A 26 9.034 17.085 0.228 1.00 71.53 N ATOM 0 H ASN A 26 6.625 15.254 2.072 1.00 2.45 H new ATOM 0 HA ASN A 26 8.755 14.524 0.414 1.00 61.34 H new ATOM 0 HB2 ASN A 26 8.664 15.701 3.219 1.00 2.43 H new ATOM 0 HB3 ASN A 26 10.131 15.581 2.268 1.00 2.43 H new ATOM 0 HD21 ASN A 26 8.831 17.941 -0.288 1.00 71.53 H new ATOM 0 HD22 ASN A 26 9.487 16.302 -0.243 1.00 71.53 H new ATOM 377 N PHE A 27 8.700 12.908 3.305 1.00 41.14 N ATOM 378 CA PHE A 27 9.178 11.708 3.983 1.00 41.32 C ATOM 379 C PHE A 27 8.384 10.482 3.545 1.00 71.23 C ATOM 380 O PHE A 27 8.892 9.361 3.567 1.00 42.14 O ATOM 381 CB PHE A 27 9.077 11.882 5.500 1.00 24.41 C ATOM 382 CG PHE A 27 10.288 12.528 6.112 1.00 14.35 C ATOM 383 CD1 PHE A 27 11.535 11.933 6.007 1.00 4.42 C ATOM 384 CD2 PHE A 27 10.177 13.730 6.793 1.00 64.20 C ATOM 385 CE1 PHE A 27 12.650 12.525 6.569 1.00 72.30 C ATOM 386 CE2 PHE A 27 11.289 14.327 7.357 1.00 5.30 C ATOM 387 CZ PHE A 27 12.527 13.723 7.245 1.00 64.12 C ATOM 0 H PHE A 27 8.091 13.498 3.871 1.00 41.14 H new ATOM 0 HA PHE A 27 10.222 11.557 3.710 1.00 41.32 H new ATOM 0 HB2 PHE A 27 8.198 12.484 5.731 1.00 24.41 H new ATOM 0 HB3 PHE A 27 8.924 10.906 5.960 1.00 24.41 H new ATOM 0 HD1 PHE A 27 11.637 10.996 5.480 1.00 4.42 H new ATOM 0 HD2 PHE A 27 9.211 14.205 6.884 1.00 64.20 H new ATOM 0 HE1 PHE A 27 13.616 12.051 6.480 1.00 72.30 H new ATOM 0 HE2 PHE A 27 11.190 15.264 7.884 1.00 5.30 H new ATOM 0 HZ PHE A 27 13.397 14.187 7.685 1.00 64.12 H new ATOM 397 N ARG A 28 7.134 10.702 3.149 1.00 22.22 N ATOM 398 CA ARG A 28 6.267 9.617 2.706 1.00 53.32 C ATOM 399 C ARG A 28 6.880 8.875 1.522 1.00 23.30 C ATOM 400 O ARG A 28 7.002 7.650 1.540 1.00 30.43 O ATOM 401 CB ARG A 28 4.889 10.162 2.326 1.00 15.32 C ATOM 402 CG ARG A 28 3.741 9.253 2.733 1.00 53.34 C ATOM 403 CD ARG A 28 3.891 7.864 2.137 1.00 33.12 C ATOM 404 NE ARG A 28 2.964 6.907 2.739 1.00 10.41 N ATOM 405 CZ ARG A 28 3.075 6.448 3.983 1.00 5.44 C ATOM 406 NH1 ARG A 28 4.071 6.854 4.760 1.00 3.24 N ATOM 407 NH2 ARG A 28 2.189 5.581 4.451 1.00 51.31 N ATOM 0 H ARG A 28 6.699 11.624 3.126 1.00 22.22 H new ATOM 0 HA ARG A 28 6.157 8.913 3.531 1.00 53.32 H new ATOM 0 HB2 ARG A 28 4.752 11.137 2.793 1.00 15.32 H new ATOM 0 HB3 ARG A 28 4.854 10.317 1.248 1.00 15.32 H new ATOM 0 HG2 ARG A 28 3.701 9.181 3.820 1.00 53.34 H new ATOM 0 HG3 ARG A 28 2.797 9.690 2.407 1.00 53.34 H new ATOM 0 HD2 ARG A 28 3.717 7.910 1.062 1.00 33.12 H new ATOM 0 HD3 ARG A 28 4.914 7.517 2.280 1.00 33.12 H new ATOM 0 HE ARG A 28 2.186 6.571 2.172 1.00 10.41 H new ATOM 0 HH11 ARG A 28 4.756 7.521 4.404 1.00 3.24 H new ATOM 0 HH12 ARG A 28 4.152 6.499 5.713 1.00 3.24 H new ATOM 0 HH21 ARG A 28 1.422 5.265 3.858 1.00 51.31 H new ATOM 0 HH22 ARG A 28 2.274 5.229 5.405 1.00 51.31 H new ATOM 421 N ALA A 29 7.261 9.624 0.492 1.00 64.15 N ATOM 422 CA ALA A 29 7.857 9.036 -0.702 1.00 43.54 C ATOM 423 C ALA A 29 9.337 8.737 -0.491 1.00 41.43 C ATOM 424 O ALA A 29 9.861 7.749 -1.005 1.00 0.32 O ATOM 425 CB ALA A 29 7.670 9.960 -1.894 1.00 22.10 C ATOM 0 H ALA A 29 7.168 10.639 0.460 1.00 64.15 H new ATOM 0 HA ALA A 29 7.349 8.093 -0.902 1.00 43.54 H new ATOM 0 HB1 ALA A 29 8.120 9.509 -2.778 1.00 22.10 H new ATOM 0 HB2 ALA A 29 6.606 10.118 -2.069 1.00 22.10 H new ATOM 0 HB3 ALA A 29 8.150 10.917 -1.691 1.00 22.10 H new ATOM 431 N LYS A 30 10.008 9.598 0.268 1.00 63.32 N ATOM 432 CA LYS A 30 11.431 9.426 0.544 1.00 21.21 C ATOM 433 C LYS A 30 11.700 8.087 1.223 1.00 71.31 C ATOM 434 O LYS A 30 12.782 7.516 1.082 1.00 20.25 O ATOM 435 CB LYS A 30 11.940 10.568 1.427 1.00 54.31 C ATOM 436 CG LYS A 30 12.345 11.807 0.645 1.00 43.22 C ATOM 437 CD LYS A 30 13.616 11.569 -0.156 1.00 73.04 C ATOM 438 CE LYS A 30 13.556 12.255 -1.512 1.00 54.22 C ATOM 439 NZ LYS A 30 14.060 13.654 -1.449 1.00 13.54 N ATOM 0 H LYS A 30 9.590 10.421 0.703 1.00 63.32 H new ATOM 0 HA LYS A 30 11.963 9.442 -0.407 1.00 21.21 H new ATOM 0 HB2 LYS A 30 11.163 10.838 2.142 1.00 54.31 H new ATOM 0 HB3 LYS A 30 12.796 10.217 2.004 1.00 54.31 H new ATOM 0 HG2 LYS A 30 11.537 12.094 -0.029 1.00 43.22 H new ATOM 0 HG3 LYS A 30 12.497 12.639 1.333 1.00 43.22 H new ATOM 0 HD2 LYS A 30 14.475 11.940 0.403 1.00 73.04 H new ATOM 0 HD3 LYS A 30 13.765 10.498 -0.295 1.00 73.04 H new ATOM 0 HE2 LYS A 30 14.147 11.688 -2.232 1.00 54.22 H new ATOM 0 HE3 LYS A 30 12.528 12.256 -1.873 1.00 54.22 H new ATOM 0 HZ1 LYS A 30 14.002 14.087 -2.393 1.00 13.54 H new ATOM 0 HZ2 LYS A 30 13.481 14.202 -0.781 1.00 13.54 H new ATOM 0 HZ3 LYS A 30 15.049 13.652 -1.129 1.00 13.54 H new ATOM 453 N THR A 31 10.712 7.590 1.959 1.00 61.53 N ATOM 454 CA THR A 31 10.848 6.317 2.659 1.00 13.24 C ATOM 455 C THR A 31 10.077 5.213 1.942 1.00 42.45 C ATOM 456 O THR A 31 10.591 4.113 1.743 1.00 34.10 O ATOM 457 CB THR A 31 10.349 6.448 4.100 1.00 11.02 C ATOM 458 OG1 THR A 31 8.974 6.784 4.126 1.00 32.44 O ATOM 459 CG2 THR A 31 11.093 7.498 4.896 1.00 22.32 C ATOM 0 H THR A 31 9.810 8.048 2.087 1.00 61.53 H new ATOM 0 HA THR A 31 11.905 6.049 2.668 1.00 13.24 H new ATOM 0 HB THR A 31 10.526 5.474 4.557 1.00 11.02 H new ATOM 0 HG1 THR A 31 8.876 7.754 4.230 1.00 32.44 H new ATOM 0 HG21 THR A 31 10.691 7.540 5.908 1.00 22.32 H new ATOM 0 HG22 THR A 31 12.152 7.241 4.937 1.00 22.32 H new ATOM 0 HG23 THR A 31 10.974 8.470 4.417 1.00 22.32 H new ATOM 467 N THR A 32 8.841 5.513 1.557 1.00 45.15 N ATOM 468 CA THR A 32 7.999 4.546 0.864 1.00 43.11 C ATOM 469 C THR A 32 8.442 4.377 -0.590 1.00 2.54 C ATOM 470 O THR A 32 8.378 5.322 -1.377 1.00 63.31 O ATOM 471 CB THR A 32 6.535 4.987 0.912 1.00 61.10 C ATOM 472 OG1 THR A 32 6.150 5.299 2.240 1.00 32.05 O ATOM 473 CG2 THR A 32 5.576 3.938 0.392 1.00 2.45 C ATOM 0 H THR A 32 8.400 6.419 1.714 1.00 45.15 H new ATOM 0 HA THR A 32 8.101 3.586 1.370 1.00 43.11 H new ATOM 0 HB THR A 32 6.475 5.863 0.266 1.00 61.10 H new ATOM 0 HG1 THR A 32 6.476 6.193 2.474 1.00 32.05 H new ATOM 0 HG21 THR A 32 4.555 4.315 0.454 1.00 2.45 H new ATOM 0 HG22 THR A 32 5.815 3.709 -0.646 1.00 2.45 H new ATOM 0 HG23 THR A 32 5.666 3.033 0.993 1.00 2.45 H new ATOM 481 N PRO A 33 8.900 3.169 -0.969 1.00 11.43 N ATOM 482 CA PRO A 33 9.352 2.891 -2.337 1.00 45.13 C ATOM 483 C PRO A 33 8.195 2.717 -3.317 1.00 31.43 C ATOM 484 O PRO A 33 8.411 2.520 -4.513 1.00 12.40 O ATOM 485 CB PRO A 33 10.122 1.582 -2.187 1.00 10.30 C ATOM 486 CG PRO A 33 9.469 0.894 -1.039 1.00 12.03 C ATOM 487 CD PRO A 33 9.015 1.981 -0.100 1.00 41.42 C ATOM 0 HA PRO A 33 9.941 3.712 -2.745 1.00 45.13 H new ATOM 0 HB2 PRO A 33 10.064 0.981 -3.095 1.00 10.30 H new ATOM 0 HB3 PRO A 33 11.179 1.763 -1.992 1.00 10.30 H new ATOM 0 HG2 PRO A 33 8.625 0.292 -1.375 1.00 12.03 H new ATOM 0 HG3 PRO A 33 10.165 0.217 -0.544 1.00 12.03 H new ATOM 0 HD2 PRO A 33 8.062 1.734 0.368 1.00 41.42 H new ATOM 0 HD3 PRO A 33 9.733 2.141 0.704 1.00 41.42 H new ATOM 495 N GLU A 34 6.967 2.791 -2.810 1.00 11.32 N ATOM 496 CA GLU A 34 5.784 2.639 -3.649 1.00 53.25 C ATOM 497 C GLU A 34 5.278 3.995 -4.138 1.00 10.23 C ATOM 498 O GLU A 34 4.099 4.151 -4.450 1.00 54.24 O ATOM 499 CB GLU A 34 4.677 1.918 -2.879 1.00 63.21 C ATOM 500 CG GLU A 34 4.795 0.402 -2.921 1.00 20.42 C ATOM 501 CD GLU A 34 6.157 -0.090 -2.471 1.00 61.21 C ATOM 502 OE1 GLU A 34 6.413 -0.090 -1.248 1.00 20.23 O ATOM 503 OE2 GLU A 34 6.967 -0.473 -3.340 1.00 71.10 O ATOM 0 H GLU A 34 6.766 2.955 -1.823 1.00 11.32 H new ATOM 0 HA GLU A 34 6.063 2.043 -4.518 1.00 53.25 H new ATOM 0 HB2 GLU A 34 4.695 2.247 -1.840 1.00 63.21 H new ATOM 0 HB3 GLU A 34 3.710 2.211 -3.289 1.00 63.21 H new ATOM 0 HG2 GLU A 34 4.026 -0.036 -2.285 1.00 20.42 H new ATOM 0 HG3 GLU A 34 4.605 0.055 -3.936 1.00 20.42 H new ATOM 510 N CYS A 35 6.179 4.972 -4.205 1.00 34.03 N ATOM 511 CA CYS A 35 5.824 6.312 -4.658 1.00 51.31 C ATOM 512 C CYS A 35 6.688 6.737 -5.843 1.00 2.43 C ATOM 513 O CYS A 35 6.733 7.916 -6.198 1.00 20.32 O ATOM 514 CB CYS A 35 5.981 7.312 -3.512 1.00 24.41 C ATOM 515 SG CYS A 35 5.258 6.750 -1.937 1.00 51.41 S ATOM 0 H CYS A 35 7.160 4.860 -3.951 1.00 34.03 H new ATOM 0 HA CYS A 35 4.783 6.297 -4.982 1.00 51.31 H new ATOM 0 HB2 CYS A 35 7.042 7.514 -3.362 1.00 24.41 H new ATOM 0 HB3 CYS A 35 5.514 8.254 -3.799 1.00 24.41 H new ATOM 520 N GLY A 36 7.377 5.774 -6.451 1.00 63.22 N ATOM 521 CA GLY A 36 8.232 6.073 -7.585 1.00 52.33 C ATOM 522 C GLY A 36 7.479 6.107 -8.904 1.00 55.01 C ATOM 523 O GLY A 36 7.638 7.045 -9.684 1.00 64.32 O ATOM 0 H GLY A 36 7.358 4.792 -6.177 1.00 63.22 H new ATOM 0 HA2 GLY A 36 8.716 7.037 -7.424 1.00 52.33 H new ATOM 0 HA3 GLY A 36 9.023 5.325 -7.644 1.00 52.33 H new ATOM 527 N PRO A 37 6.651 5.086 -9.190 1.00 73.14 N ATOM 528 CA PRO A 37 5.890 5.025 -10.437 1.00 23.15 C ATOM 529 C PRO A 37 4.672 5.948 -10.436 1.00 63.30 C ATOM 530 O PRO A 37 4.706 7.030 -11.022 1.00 0.41 O ATOM 531 CB PRO A 37 5.470 3.556 -10.528 1.00 62.32 C ATOM 532 CG PRO A 37 5.469 3.046 -9.124 1.00 11.42 C ATOM 533 CD PRO A 37 6.403 3.919 -8.324 1.00 1.33 C ATOM 0 HA PRO A 37 6.481 5.362 -11.289 1.00 23.15 H new ATOM 0 HB2 PRO A 37 4.483 3.459 -10.980 1.00 62.32 H new ATOM 0 HB3 PRO A 37 6.163 2.989 -11.150 1.00 62.32 H new ATOM 0 HG2 PRO A 37 4.463 3.077 -8.706 1.00 11.42 H new ATOM 0 HG3 PRO A 37 5.795 2.006 -9.093 1.00 11.42 H new ATOM 0 HD2 PRO A 37 5.954 4.216 -7.376 1.00 1.33 H new ATOM 0 HD3 PRO A 37 7.330 3.396 -8.088 1.00 1.33 H new ATOM 541 N THR A 38 3.596 5.520 -9.781 1.00 72.51 N ATOM 542 CA THR A 38 2.375 6.315 -9.716 1.00 5.33 C ATOM 543 C THR A 38 2.529 7.478 -8.746 1.00 31.43 C ATOM 544 O THR A 38 1.896 8.522 -8.908 1.00 73.30 O ATOM 545 CB THR A 38 1.195 5.446 -9.271 1.00 71.42 C ATOM 546 OG1 THR A 38 0.039 6.238 -9.070 1.00 73.30 O ATOM 547 CG2 THR A 38 1.460 4.691 -7.987 1.00 44.04 C ATOM 0 H THR A 38 3.546 4.628 -9.289 1.00 72.51 H new ATOM 0 HA THR A 38 2.185 6.709 -10.714 1.00 5.33 H new ATOM 0 HB THR A 38 1.047 4.725 -10.075 1.00 71.42 H new ATOM 0 HG1 THR A 38 -0.627 5.723 -8.569 1.00 73.30 H new ATOM 0 HG21 THR A 38 0.585 4.095 -7.728 1.00 44.04 H new ATOM 0 HG22 THR A 38 2.319 4.034 -8.122 1.00 44.04 H new ATOM 0 HG23 THR A 38 1.667 5.399 -7.185 1.00 44.04 H new ATOM 555 N GLY A 39 3.350 7.282 -7.720 1.00 33.13 N ATOM 556 CA GLY A 39 3.539 8.315 -6.721 1.00 62.14 C ATOM 557 C GLY A 39 2.416 8.311 -5.697 1.00 14.14 C ATOM 558 O GLY A 39 2.413 9.106 -4.758 1.00 32.31 O ATOM 0 H GLY A 39 3.886 6.429 -7.563 1.00 33.13 H new ATOM 0 HA2 GLY A 39 4.493 8.165 -6.217 1.00 62.14 H new ATOM 0 HA3 GLY A 39 3.586 9.289 -7.208 1.00 62.14 H new ATOM 562 N TYR A 40 1.461 7.402 -5.889 1.00 12.43 N ATOM 563 CA TYR A 40 0.320 7.267 -4.998 1.00 72.12 C ATOM 564 C TYR A 40 0.364 5.912 -4.296 1.00 52.23 C ATOM 565 O TYR A 40 0.502 4.877 -4.948 1.00 63.24 O ATOM 566 CB TYR A 40 -0.981 7.393 -5.796 1.00 3.43 C ATOM 567 CG TYR A 40 -1.287 8.799 -6.264 1.00 2.20 C ATOM 568 CD1 TYR A 40 -0.349 9.539 -6.974 1.00 11.45 C ATOM 569 CD2 TYR A 40 -2.518 9.386 -5.999 1.00 71.14 C ATOM 570 CE1 TYR A 40 -0.629 10.821 -7.407 1.00 41.14 C ATOM 571 CE2 TYR A 40 -2.806 10.667 -6.428 1.00 4.45 C ATOM 572 CZ TYR A 40 -1.859 11.380 -7.131 1.00 61.44 C ATOM 573 OH TYR A 40 -2.142 12.657 -7.560 1.00 3.50 O ATOM 0 H TYR A 40 1.461 6.742 -6.666 1.00 12.43 H new ATOM 0 HA TYR A 40 0.360 8.058 -4.249 1.00 72.12 H new ATOM 0 HB2 TYR A 40 -0.927 6.737 -6.665 1.00 3.43 H new ATOM 0 HB3 TYR A 40 -1.808 7.039 -5.180 1.00 3.43 H new ATOM 0 HD1 TYR A 40 0.616 9.104 -7.191 1.00 11.45 H new ATOM 0 HD2 TYR A 40 -3.263 8.831 -5.448 1.00 71.14 H new ATOM 0 HE1 TYR A 40 0.111 11.382 -7.958 1.00 41.14 H new ATOM 0 HE2 TYR A 40 -3.768 11.108 -6.214 1.00 4.45 H new ATOM 0 HH TYR A 40 -3.050 12.901 -7.285 1.00 3.50 H new ATOM 583 N VAL A 41 0.256 5.914 -2.971 1.00 42.43 N ATOM 584 CA VAL A 41 0.296 4.668 -2.211 1.00 62.13 C ATOM 585 C VAL A 41 -1.005 4.415 -1.454 1.00 74.32 C ATOM 586 O VAL A 41 -1.504 5.285 -0.740 1.00 3.13 O ATOM 587 CB VAL A 41 1.466 4.650 -1.213 1.00 24.30 C ATOM 588 CG1 VAL A 41 2.796 4.740 -1.945 1.00 2.21 C ATOM 589 CG2 VAL A 41 1.327 5.778 -0.201 1.00 64.44 C ATOM 0 H VAL A 41 0.141 6.755 -2.405 1.00 42.43 H new ATOM 0 HA VAL A 41 0.436 3.874 -2.944 1.00 62.13 H new ATOM 0 HB VAL A 41 1.440 3.704 -0.671 1.00 24.30 H new ATOM 0 HG11 VAL A 41 3.611 4.726 -1.222 1.00 2.21 H new ATOM 0 HG12 VAL A 41 2.897 3.892 -2.622 1.00 2.21 H new ATOM 0 HG13 VAL A 41 2.835 5.667 -2.517 1.00 2.21 H new ATOM 0 HG21 VAL A 41 2.165 5.747 0.496 1.00 64.44 H new ATOM 0 HG22 VAL A 41 1.323 6.736 -0.722 1.00 64.44 H new ATOM 0 HG23 VAL A 41 0.393 5.660 0.349 1.00 64.44 H new ATOM 599 N GLU A 42 -1.543 3.209 -1.623 1.00 61.52 N ATOM 600 CA GLU A 42 -2.787 2.807 -0.969 1.00 3.23 C ATOM 601 C GLU A 42 -2.514 1.935 0.251 1.00 23.24 C ATOM 602 O GLU A 42 -1.377 1.533 0.503 1.00 50.54 O ATOM 603 CB GLU A 42 -3.670 2.037 -1.954 1.00 62.53 C ATOM 604 CG GLU A 42 -2.911 0.998 -2.759 1.00 13.02 C ATOM 605 CD GLU A 42 -3.639 -0.330 -2.836 1.00 72.20 C ATOM 606 OE1 GLU A 42 -4.866 -0.350 -2.605 1.00 2.41 O ATOM 607 OE2 GLU A 42 -2.981 -1.351 -3.127 1.00 31.14 O ATOM 0 H GLU A 42 -1.132 2.486 -2.214 1.00 61.52 H new ATOM 0 HA GLU A 42 -3.299 3.711 -0.641 1.00 3.23 H new ATOM 0 HB2 GLU A 42 -4.472 1.545 -1.404 1.00 62.53 H new ATOM 0 HB3 GLU A 42 -4.140 2.744 -2.638 1.00 62.53 H new ATOM 0 HG2 GLU A 42 -2.746 1.376 -3.768 1.00 13.02 H new ATOM 0 HG3 GLU A 42 -1.929 0.844 -2.311 1.00 13.02 H new ATOM 614 N LYS A 43 -3.573 1.636 0.999 1.00 11.22 N ATOM 615 CA LYS A 43 -3.465 0.801 2.189 1.00 62.41 C ATOM 616 C LYS A 43 -4.321 -0.453 2.042 1.00 53.12 C ATOM 617 O LYS A 43 -5.526 -0.429 2.297 1.00 1.11 O ATOM 618 CB LYS A 43 -3.888 1.585 3.433 1.00 42.13 C ATOM 619 CG LYS A 43 -2.918 1.450 4.595 1.00 13.50 C ATOM 620 CD LYS A 43 -2.975 2.661 5.511 1.00 11.04 C ATOM 621 CE LYS A 43 -2.842 2.262 6.972 1.00 11.11 C ATOM 622 NZ LYS A 43 -1.455 1.838 7.308 1.00 54.40 N ATOM 0 H LYS A 43 -4.519 1.962 0.800 1.00 11.22 H new ATOM 0 HA LYS A 43 -2.423 0.500 2.303 1.00 62.41 H new ATOM 0 HB2 LYS A 43 -3.986 2.639 3.172 1.00 42.13 H new ATOM 0 HB3 LYS A 43 -4.873 1.243 3.751 1.00 42.13 H new ATOM 0 HG2 LYS A 43 -3.153 0.551 5.164 1.00 13.50 H new ATOM 0 HG3 LYS A 43 -1.905 1.329 4.212 1.00 13.50 H new ATOM 0 HD2 LYS A 43 -2.177 3.355 5.248 1.00 11.04 H new ATOM 0 HD3 LYS A 43 -3.917 3.188 5.361 1.00 11.04 H new ATOM 0 HE2 LYS A 43 -3.128 3.102 7.605 1.00 11.11 H new ATOM 0 HE3 LYS A 43 -3.533 1.448 7.190 1.00 11.11 H new ATOM 0 HZ1 LYS A 43 -1.233 2.120 8.284 1.00 54.40 H new ATOM 0 HZ2 LYS A 43 -1.377 0.805 7.219 1.00 54.40 H new ATOM 0 HZ3 LYS A 43 -0.785 2.293 6.655 1.00 54.40 H new ATOM 636 N ILE A 44 -3.693 -1.546 1.623 1.00 32.43 N ATOM 637 CA ILE A 44 -4.396 -2.809 1.434 1.00 61.52 C ATOM 638 C ILE A 44 -4.133 -3.770 2.591 1.00 63.40 C ATOM 639 O ILE A 44 -2.984 -4.011 2.960 1.00 33.33 O ATOM 640 CB ILE A 44 -3.984 -3.487 0.112 1.00 31.32 C ATOM 641 CG1 ILE A 44 -2.463 -3.456 -0.054 1.00 72.31 C ATOM 642 CG2 ILE A 44 -4.664 -2.805 -1.066 1.00 10.33 C ATOM 643 CD1 ILE A 44 -1.894 -4.737 -0.620 1.00 31.45 C ATOM 0 H ILE A 44 -2.697 -1.582 1.408 1.00 32.43 H new ATOM 0 HA ILE A 44 -5.460 -2.575 1.399 1.00 61.52 H new ATOM 0 HB ILE A 44 -4.305 -4.528 0.141 1.00 31.32 H new ATOM 0 HG12 ILE A 44 -2.193 -2.627 -0.709 1.00 72.31 H new ATOM 0 HG13 ILE A 44 -2.003 -3.260 0.915 1.00 72.31 H new ATOM 0 HG21 ILE A 44 -4.364 -3.294 -1.993 1.00 10.33 H new ATOM 0 HG22 ILE A 44 -5.746 -2.876 -0.952 1.00 10.33 H new ATOM 0 HG23 ILE A 44 -4.370 -1.756 -1.098 1.00 10.33 H new ATOM 0 HD11 ILE A 44 -0.812 -4.645 -0.711 1.00 31.45 H new ATOM 0 HD12 ILE A 44 -2.133 -5.567 0.045 1.00 31.45 H new ATOM 0 HD13 ILE A 44 -2.326 -4.924 -1.603 1.00 31.45 H new ATOM 655 N THR A 45 -5.207 -4.316 3.155 1.00 55.41 N ATOM 656 CA THR A 45 -5.098 -5.252 4.269 1.00 51.25 C ATOM 657 C THR A 45 -5.223 -6.691 3.782 1.00 40.22 C ATOM 658 O THR A 45 -6.044 -6.994 2.916 1.00 1.12 O ATOM 659 CB THR A 45 -6.176 -4.961 5.314 1.00 15.12 C ATOM 660 OG1 THR A 45 -6.315 -3.565 5.516 1.00 3.01 O ATOM 661 CG2 THR A 45 -5.894 -5.595 6.659 1.00 42.42 C ATOM 0 H THR A 45 -6.164 -4.126 2.858 1.00 55.41 H new ATOM 0 HA THR A 45 -4.116 -5.124 4.724 1.00 51.25 H new ATOM 0 HB THR A 45 -7.092 -5.395 4.912 1.00 15.12 H new ATOM 0 HG1 THR A 45 -7.010 -3.399 6.186 1.00 3.01 H new ATOM 0 HG21 THR A 45 -6.698 -5.349 7.353 1.00 42.42 H new ATOM 0 HG22 THR A 45 -5.832 -6.677 6.545 1.00 42.42 H new ATOM 0 HG23 THR A 45 -4.949 -5.216 7.049 1.00 42.42 H new ATOM 669 N CYS A 46 -4.405 -7.578 4.342 1.00 64.32 N ATOM 670 CA CYS A 46 -4.427 -8.984 3.959 1.00 13.53 C ATOM 671 C CYS A 46 -5.335 -9.790 4.878 1.00 55.44 C ATOM 672 O CYS A 46 -5.108 -9.860 6.085 1.00 70.35 O ATOM 673 CB CYS A 46 -3.014 -9.571 3.980 1.00 22.14 C ATOM 674 SG CYS A 46 -1.937 -8.938 2.652 1.00 51.55 S ATOM 0 H CYS A 46 -3.720 -7.347 5.062 1.00 64.32 H new ATOM 0 HA CYS A 46 -4.821 -9.044 2.945 1.00 13.53 H new ATOM 0 HB2 CYS A 46 -2.554 -9.353 4.944 1.00 22.14 H new ATOM 0 HB3 CYS A 46 -3.080 -10.656 3.896 1.00 22.14 H new ATOM 679 N SER A 47 -6.358 -10.410 4.296 1.00 45.25 N ATOM 680 CA SER A 47 -7.293 -11.226 5.062 1.00 42.35 C ATOM 681 C SER A 47 -6.538 -12.223 5.932 1.00 14.03 C ATOM 682 O SER A 47 -7.012 -12.622 6.996 1.00 21.44 O ATOM 683 CB SER A 47 -8.245 -11.968 4.120 1.00 63.32 C ATOM 684 OG SER A 47 -8.992 -12.948 4.818 1.00 14.35 O ATOM 0 H SER A 47 -6.560 -10.362 3.297 1.00 45.25 H new ATOM 0 HA SER A 47 -7.877 -10.569 5.707 1.00 42.35 H new ATOM 0 HB2 SER A 47 -8.923 -11.257 3.649 1.00 63.32 H new ATOM 0 HB3 SER A 47 -7.675 -12.442 3.321 1.00 63.32 H new ATOM 0 HG SER A 47 -9.593 -13.406 4.195 1.00 14.35 H new ATOM 690 N SER A 48 -5.352 -12.609 5.473 1.00 3.45 N ATOM 691 CA SER A 48 -4.517 -13.544 6.207 1.00 4.33 C ATOM 692 C SER A 48 -3.658 -12.801 7.222 1.00 11.24 C ATOM 693 O SER A 48 -2.653 -12.182 6.871 1.00 45.14 O ATOM 694 CB SER A 48 -3.631 -14.338 5.246 1.00 32.31 C ATOM 695 OG SER A 48 -4.022 -15.699 5.199 1.00 44.11 O ATOM 0 H SER A 48 -4.949 -12.286 4.593 1.00 3.45 H new ATOM 0 HA SER A 48 -5.164 -14.241 6.739 1.00 4.33 H new ATOM 0 HB2 SER A 48 -3.692 -13.904 4.248 1.00 32.31 H new ATOM 0 HB3 SER A 48 -2.590 -14.266 5.562 1.00 32.31 H new ATOM 0 HG SER A 48 -3.442 -16.185 4.577 1.00 44.11 H new ATOM 701 N SER A 49 -4.080 -12.861 8.480 1.00 21.11 N ATOM 702 CA SER A 49 -3.383 -12.198 9.585 1.00 51.02 C ATOM 703 C SER A 49 -3.708 -10.709 9.633 1.00 25.33 C ATOM 704 O SER A 49 -3.077 -9.958 10.377 1.00 51.41 O ATOM 705 CB SER A 49 -1.862 -12.395 9.488 1.00 14.34 C ATOM 706 OG SER A 49 -1.408 -13.331 10.450 1.00 42.14 O ATOM 0 H SER A 49 -4.916 -13.370 8.767 1.00 21.11 H new ATOM 0 HA SER A 49 -3.736 -12.662 10.506 1.00 51.02 H new ATOM 0 HB2 SER A 49 -1.600 -12.740 8.488 1.00 14.34 H new ATOM 0 HB3 SER A 49 -1.358 -11.440 9.638 1.00 14.34 H new ATOM 0 HG SER A 49 -0.438 -13.441 10.367 1.00 42.14 H new ATOM 712 N LYS A 50 -4.691 -10.282 8.836 1.00 72.14 N ATOM 713 CA LYS A 50 -5.086 -8.876 8.792 1.00 20.52 C ATOM 714 C LYS A 50 -3.855 -7.977 8.796 1.00 2.24 C ATOM 715 O LYS A 50 -3.528 -7.355 9.807 1.00 33.43 O ATOM 716 CB LYS A 50 -5.989 -8.540 9.982 1.00 22.21 C ATOM 717 CG LYS A 50 -7.467 -8.500 9.630 1.00 61.25 C ATOM 718 CD LYS A 50 -7.813 -7.261 8.820 1.00 54.41 C ATOM 719 CE LYS A 50 -9.310 -7.157 8.576 1.00 54.43 C ATOM 720 NZ LYS A 50 -9.771 -5.741 8.548 1.00 32.11 N ATOM 0 H LYS A 50 -5.225 -10.890 8.215 1.00 72.14 H new ATOM 0 HA LYS A 50 -5.641 -8.702 7.870 1.00 20.52 H new ATOM 0 HB2 LYS A 50 -5.831 -9.279 10.768 1.00 22.21 H new ATOM 0 HB3 LYS A 50 -5.695 -7.573 10.390 1.00 22.21 H new ATOM 0 HG2 LYS A 50 -7.731 -9.392 9.063 1.00 61.25 H new ATOM 0 HG3 LYS A 50 -8.060 -8.516 10.544 1.00 61.25 H new ATOM 0 HD2 LYS A 50 -7.466 -6.372 9.347 1.00 54.41 H new ATOM 0 HD3 LYS A 50 -7.289 -7.291 7.865 1.00 54.41 H new ATOM 0 HE2 LYS A 50 -9.558 -7.638 7.630 1.00 54.43 H new ATOM 0 HE3 LYS A 50 -9.844 -7.697 9.358 1.00 54.43 H new ATOM 0 HZ1 LYS A 50 -10.797 -5.713 8.379 1.00 32.11 H new ATOM 0 HZ2 LYS A 50 -9.558 -5.288 9.460 1.00 32.11 H new ATOM 0 HZ3 LYS A 50 -9.281 -5.231 7.785 1.00 32.11 H new ATOM 734 N ARG A 51 -3.165 -7.931 7.664 1.00 1.11 N ATOM 735 CA ARG A 51 -1.958 -7.128 7.541 1.00 14.13 C ATOM 736 C ARG A 51 -2.117 -6.053 6.473 1.00 53.14 C ATOM 737 O ARG A 51 -2.344 -6.351 5.301 1.00 22.30 O ATOM 738 CB ARG A 51 -0.765 -8.030 7.220 1.00 42.52 C ATOM 739 CG ARG A 51 0.344 -7.965 8.257 1.00 52.54 C ATOM 740 CD ARG A 51 1.554 -8.779 7.828 1.00 73.22 C ATOM 741 NE ARG A 51 2.714 -8.527 8.680 1.00 64.03 N ATOM 742 CZ ARG A 51 3.769 -9.333 8.753 1.00 42.13 C ATOM 743 NH1 ARG A 51 3.816 -10.445 8.029 1.00 21.42 N ATOM 744 NH2 ARG A 51 4.782 -9.029 9.553 1.00 50.42 N ATOM 0 H ARG A 51 -3.421 -8.441 6.818 1.00 1.11 H new ATOM 0 HA ARG A 51 -1.781 -6.626 8.492 1.00 14.13 H new ATOM 0 HB2 ARG A 51 -1.112 -9.060 7.135 1.00 42.52 H new ATOM 0 HB3 ARG A 51 -0.359 -7.749 6.248 1.00 42.52 H new ATOM 0 HG2 ARG A 51 0.638 -6.927 8.412 1.00 52.54 H new ATOM 0 HG3 ARG A 51 -0.027 -8.337 9.212 1.00 52.54 H new ATOM 0 HD2 ARG A 51 1.306 -9.840 7.858 1.00 73.22 H new ATOM 0 HD3 ARG A 51 1.804 -8.539 6.795 1.00 73.22 H new ATOM 0 HE ARG A 51 2.714 -7.683 9.253 1.00 64.03 H new ATOM 0 HH11 ARG A 51 3.040 -10.685 7.412 1.00 21.42 H new ATOM 0 HH12 ARG A 51 4.628 -11.059 8.090 1.00 21.42 H new ATOM 0 HH21 ARG A 51 4.752 -8.177 10.113 1.00 50.42 H new ATOM 0 HH22 ARG A 51 5.591 -9.647 9.609 1.00 50.42 H new ATOM 758 N ASN A 52 -1.994 -4.801 6.895 1.00 34.42 N ATOM 759 CA ASN A 52 -2.120 -3.669 5.982 1.00 23.12 C ATOM 760 C ASN A 52 -0.761 -3.267 5.424 1.00 31.12 C ATOM 761 O ASN A 52 0.103 -2.780 6.152 1.00 2.31 O ATOM 762 CB ASN A 52 -2.775 -2.476 6.687 1.00 20.24 C ATOM 763 CG ASN A 52 -2.221 -2.246 8.079 1.00 4.31 C ATOM 764 OD1 ASN A 52 -2.850 -2.601 9.076 1.00 5.34 O ATOM 765 ND2 ASN A 52 -1.040 -1.648 8.155 1.00 3.21 N ATOM 0 H ASN A 52 -1.807 -4.542 7.864 1.00 34.42 H new ATOM 0 HA ASN A 52 -2.756 -3.977 5.152 1.00 23.12 H new ATOM 0 HB2 ASN A 52 -2.626 -1.578 6.088 1.00 20.24 H new ATOM 0 HB3 ASN A 52 -3.850 -2.642 6.751 1.00 20.24 H new ATOM 0 HD21 ASN A 52 -0.618 -1.466 9.066 1.00 3.21 H new ATOM 0 HD22 ASN A 52 -0.553 -1.370 7.303 1.00 3.21 H new ATOM 772 N GLU A 53 -0.580 -3.481 4.126 1.00 41.33 N ATOM 773 CA GLU A 53 0.673 -3.146 3.466 1.00 4.05 C ATOM 774 C GLU A 53 0.553 -1.830 2.705 1.00 61.35 C ATOM 775 O GLU A 53 -0.550 -1.355 2.434 1.00 75.32 O ATOM 776 CB GLU A 53 1.081 -4.267 2.508 1.00 12.24 C ATOM 777 CG GLU A 53 2.143 -5.196 3.074 1.00 2.20 C ATOM 778 CD GLU A 53 3.378 -4.451 3.543 1.00 62.15 C ATOM 779 OE1 GLU A 53 4.262 -4.179 2.703 1.00 30.34 O ATOM 780 OE2 GLU A 53 3.461 -4.141 4.750 1.00 35.21 O ATOM 0 H GLU A 53 -1.286 -3.885 3.511 1.00 41.33 H new ATOM 0 HA GLU A 53 1.440 -3.032 4.232 1.00 4.05 H new ATOM 0 HB2 GLU A 53 0.198 -4.852 2.250 1.00 12.24 H new ATOM 0 HB3 GLU A 53 1.452 -3.826 1.583 1.00 12.24 H new ATOM 0 HG2 GLU A 53 1.723 -5.757 3.909 1.00 2.20 H new ATOM 0 HG3 GLU A 53 2.428 -5.922 2.313 1.00 2.20 H new ATOM 787 N PHE A 54 1.696 -1.249 2.361 1.00 62.12 N ATOM 788 CA PHE A 54 1.723 0.009 1.628 1.00 52.31 C ATOM 789 C PHE A 54 2.055 -0.233 0.160 1.00 20.21 C ATOM 790 O PHE A 54 3.221 -0.361 -0.211 1.00 71.11 O ATOM 791 CB PHE A 54 2.748 0.963 2.244 1.00 31.23 C ATOM 792 CG PHE A 54 2.254 1.660 3.480 1.00 44.21 C ATOM 793 CD1 PHE A 54 1.072 2.383 3.456 1.00 53.04 C ATOM 794 CD2 PHE A 54 2.970 1.592 4.665 1.00 60.55 C ATOM 795 CE1 PHE A 54 0.613 3.025 4.591 1.00 20.43 C ATOM 796 CE2 PHE A 54 2.516 2.231 5.802 1.00 31.14 C ATOM 797 CZ PHE A 54 1.336 2.949 5.766 1.00 5.43 C ATOM 0 H PHE A 54 2.617 -1.630 2.579 1.00 62.12 H new ATOM 0 HA PHE A 54 0.734 0.463 1.693 1.00 52.31 H new ATOM 0 HB2 PHE A 54 3.651 0.404 2.489 1.00 31.23 H new ATOM 0 HB3 PHE A 54 3.027 1.711 1.502 1.00 31.23 H new ATOM 0 HD1 PHE A 54 0.503 2.446 2.540 1.00 53.04 H new ATOM 0 HD2 PHE A 54 3.893 1.033 4.699 1.00 60.55 H new ATOM 0 HE1 PHE A 54 -0.310 3.585 4.559 1.00 20.43 H new ATOM 0 HE2 PHE A 54 3.083 2.170 6.719 1.00 31.14 H new ATOM 0 HZ PHE A 54 0.980 3.450 6.654 1.00 5.43 H new ATOM 807 N LYS A 55 1.019 -0.300 -0.669 1.00 44.01 N ATOM 808 CA LYS A 55 1.196 -0.533 -2.098 1.00 73.11 C ATOM 809 C LYS A 55 0.917 0.739 -2.892 1.00 63.12 C ATOM 810 O LYS A 55 0.549 1.763 -2.325 1.00 60.32 O ATOM 811 CB LYS A 55 0.274 -1.661 -2.566 1.00 13.23 C ATOM 812 CG LYS A 55 1.001 -2.767 -3.314 1.00 41.25 C ATOM 813 CD LYS A 55 0.258 -4.090 -3.216 1.00 62.10 C ATOM 814 CE LYS A 55 -1.139 -3.990 -3.809 1.00 31.24 C ATOM 815 NZ LYS A 55 -1.106 -3.624 -5.251 1.00 13.13 N ATOM 0 H LYS A 55 0.047 -0.196 -0.376 1.00 44.01 H new ATOM 0 HA LYS A 55 2.231 -0.826 -2.273 1.00 73.11 H new ATOM 0 HB2 LYS A 55 -0.231 -2.090 -1.700 1.00 13.23 H new ATOM 0 HB3 LYS A 55 -0.499 -1.244 -3.212 1.00 13.23 H new ATOM 0 HG2 LYS A 55 1.111 -2.487 -4.362 1.00 41.25 H new ATOM 0 HG3 LYS A 55 2.006 -2.882 -2.908 1.00 41.25 H new ATOM 0 HD2 LYS A 55 0.821 -4.864 -3.737 1.00 62.10 H new ATOM 0 HD3 LYS A 55 0.190 -4.394 -2.171 1.00 62.10 H new ATOM 0 HE2 LYS A 55 -1.653 -4.943 -3.688 1.00 31.24 H new ATOM 0 HE3 LYS A 55 -1.714 -3.245 -3.259 1.00 31.24 H new ATOM 0 HZ1 LYS A 55 -2.053 -3.747 -5.662 1.00 13.13 H new ATOM 0 HZ2 LYS A 55 -0.811 -2.632 -5.351 1.00 13.13 H new ATOM 0 HZ3 LYS A 55 -0.430 -4.237 -5.749 1.00 13.13 H new ATOM 829 N SER A 56 1.094 0.663 -4.207 1.00 61.14 N ATOM 830 CA SER A 56 0.857 1.809 -5.079 1.00 14.20 C ATOM 831 C SER A 56 -0.234 1.489 -6.096 1.00 33.41 C ATOM 832 O SER A 56 -0.252 0.401 -6.672 1.00 61.31 O ATOM 833 CB SER A 56 2.148 2.205 -5.800 1.00 42.24 C ATOM 834 OG SER A 56 2.335 1.435 -6.976 1.00 4.04 O ATOM 0 H SER A 56 1.401 -0.180 -4.693 1.00 61.14 H new ATOM 0 HA SER A 56 0.527 2.647 -4.465 1.00 14.20 H new ATOM 0 HB2 SER A 56 2.114 3.264 -6.057 1.00 42.24 H new ATOM 0 HB3 SER A 56 2.998 2.066 -5.132 1.00 42.24 H new ATOM 0 HG SER A 56 3.166 1.709 -7.418 1.00 4.04 H new ATOM 840 N CYS A 57 -1.145 2.434 -6.316 1.00 64.24 N ATOM 841 CA CYS A 57 -2.232 2.221 -7.271 1.00 63.31 C ATOM 842 C CYS A 57 -2.346 3.385 -8.245 1.00 53.51 C ATOM 843 O CYS A 57 -1.584 4.349 -8.174 1.00 2.13 O ATOM 844 CB CYS A 57 -3.564 1.986 -6.536 1.00 44.32 C ATOM 845 SG CYS A 57 -4.568 3.477 -6.188 1.00 74.43 S ATOM 0 H CYS A 57 -1.154 3.343 -5.854 1.00 64.24 H new ATOM 0 HA CYS A 57 -2.000 1.327 -7.850 1.00 63.31 H new ATOM 0 HB2 CYS A 57 -4.166 1.298 -7.129 1.00 44.32 H new ATOM 0 HB3 CYS A 57 -3.350 1.488 -5.590 1.00 44.32 H new ATOM 850 N ARG A 58 -3.307 3.288 -9.154 1.00 31.41 N ATOM 851 CA ARG A 58 -3.528 4.330 -10.145 1.00 62.35 C ATOM 852 C ARG A 58 -4.574 5.323 -9.653 1.00 33.04 C ATOM 853 O ARG A 58 -5.700 4.944 -9.335 1.00 54.43 O ATOM 854 CB ARG A 58 -3.970 3.718 -11.476 1.00 21.10 C ATOM 855 CG ARG A 58 -3.325 2.375 -11.786 1.00 44.23 C ATOM 856 CD ARG A 58 -4.067 1.645 -12.894 1.00 3.11 C ATOM 857 NE ARG A 58 -3.503 1.930 -14.210 1.00 31.04 N ATOM 858 CZ ARG A 58 -3.713 1.176 -15.287 1.00 14.44 C ATOM 859 NH1 ARG A 58 -4.473 0.090 -15.206 1.00 70.32 N ATOM 860 NH2 ARG A 58 -3.162 1.507 -16.446 1.00 52.21 N ATOM 0 H ARG A 58 -3.946 2.496 -9.225 1.00 31.41 H new ATOM 0 HA ARG A 58 -2.588 4.860 -10.298 1.00 62.35 H new ATOM 0 HB2 ARG A 58 -5.053 3.595 -11.465 1.00 21.10 H new ATOM 0 HB3 ARG A 58 -3.736 4.416 -12.280 1.00 21.10 H new ATOM 0 HG2 ARG A 58 -2.287 2.528 -12.081 1.00 44.23 H new ATOM 0 HG3 ARG A 58 -3.314 1.759 -10.887 1.00 44.23 H new ATOM 0 HD2 ARG A 58 -4.030 0.572 -12.709 1.00 3.11 H new ATOM 0 HD3 ARG A 58 -5.118 1.935 -12.879 1.00 3.11 H new ATOM 0 HE ARG A 58 -2.913 2.756 -14.310 1.00 31.04 H new ATOM 0 HH11 ARG A 58 -4.899 -0.169 -14.316 1.00 70.32 H new ATOM 0 HH12 ARG A 58 -4.631 -0.485 -16.034 1.00 70.32 H new ATOM 0 HH21 ARG A 58 -2.577 2.340 -16.513 1.00 52.21 H new ATOM 0 HH22 ARG A 58 -3.323 0.929 -17.271 1.00 52.21 H new ATOM 874 N SER A 59 -4.195 6.593 -9.589 1.00 52.53 N ATOM 875 CA SER A 59 -5.102 7.637 -9.131 1.00 74.44 C ATOM 876 C SER A 59 -5.780 8.329 -10.310 1.00 41.43 C ATOM 877 O SER A 59 -6.906 8.813 -10.195 1.00 4.30 O ATOM 878 CB SER A 59 -4.345 8.661 -8.285 1.00 45.24 C ATOM 879 OG SER A 59 -5.020 8.914 -7.064 1.00 1.43 O ATOM 0 H SER A 59 -3.266 6.925 -9.848 1.00 52.53 H new ATOM 0 HA SER A 59 -5.874 7.171 -8.519 1.00 74.44 H new ATOM 0 HB2 SER A 59 -3.339 8.295 -8.079 1.00 45.24 H new ATOM 0 HB3 SER A 59 -4.237 9.591 -8.844 1.00 45.24 H new ATOM 0 HG SER A 59 -4.519 9.577 -6.544 1.00 1.43 H new