USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 LYS NZ :NH3+ -159:sc= 0.266 (180deg=0.188) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0.139 K(o=0.14,f=-1.8) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 152:sc= 0 (180deg=-0.0139) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 10.022 3.121 3.461 1.00 0.00 N ATOM 19 CA CYS A 2 9.389 1.768 3.431 1.00 0.00 C ATOM 20 C CYS A 2 8.210 1.721 4.409 1.00 0.00 C ATOM 21 O CYS A 2 8.328 2.112 5.556 1.00 0.00 O ATOM 22 CB CYS A 2 10.495 0.804 3.868 1.00 0.00 C ATOM 23 SG CYS A 2 9.805 -0.855 4.095 1.00 0.00 S ATOM 0 HA CYS A 2 8.996 1.512 2.447 1.00 0.00 H new ATOM 0 HB2 CYS A 2 11.286 0.780 3.119 1.00 0.00 H new ATOM 0 HB3 CYS A 2 10.947 1.151 4.797 1.00 0.00 H new ATOM 28 N LYS A 3 7.074 1.245 3.963 1.00 0.00 N ATOM 29 CA LYS A 3 5.885 1.170 4.865 1.00 0.00 C ATOM 30 C LYS A 3 5.478 -0.290 5.087 1.00 0.00 C ATOM 31 O LYS A 3 5.780 -1.158 4.288 1.00 0.00 O ATOM 32 CB LYS A 3 4.782 1.942 4.139 1.00 0.00 C ATOM 33 CG LYS A 3 4.763 3.388 4.642 1.00 0.00 C ATOM 34 CD LYS A 3 3.869 4.237 3.736 1.00 0.00 C ATOM 35 CE LYS A 3 3.323 5.430 4.527 1.00 0.00 C ATOM 36 NZ LYS A 3 2.072 5.829 3.820 1.00 0.00 N ATOM 0 H LYS A 3 6.919 0.905 3.014 1.00 0.00 H new ATOM 0 HA LYS A 3 6.087 1.590 5.850 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.955 1.921 3.063 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.815 1.470 4.316 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.395 3.422 5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 3 5.775 3.793 4.653 1.00 0.00 H new ATOM 0 HD2 LYS A 3 4.436 4.588 2.874 1.00 0.00 H new ATOM 0 HD3 LYS A 3 3.046 3.634 3.352 1.00 0.00 H new ATOM 0 HE2 LYS A 3 3.120 5.156 5.562 1.00 0.00 H new ATOM 0 HE3 LYS A 3 4.041 6.250 4.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.836 6.813 4.060 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 2.213 5.747 2.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.293 5.205 4.113 1.00 0.00 H new ATOM 50 N GLY A 4 4.800 -0.564 6.174 1.00 0.00 N ATOM 51 CA GLY A 4 4.374 -1.965 6.467 1.00 0.00 C ATOM 52 C GLY A 4 2.957 -2.206 5.942 1.00 0.00 C ATOM 53 O GLY A 4 2.342 -1.335 5.354 1.00 0.00 O ATOM 0 H GLY A 4 4.523 0.126 6.873 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.066 -2.668 6.003 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.408 -2.146 7.541 1.00 0.00 H new ATOM 57 N PHE A 5 2.434 -3.388 6.157 1.00 0.00 N ATOM 58 CA PHE A 5 1.054 -3.704 5.679 1.00 0.00 C ATOM 59 C PHE A 5 0.014 -3.033 6.588 1.00 0.00 C ATOM 60 O PHE A 5 0.185 -2.956 7.790 1.00 0.00 O ATOM 61 CB PHE A 5 0.949 -5.234 5.759 1.00 0.00 C ATOM 62 CG PHE A 5 -0.494 -5.661 5.618 1.00 0.00 C ATOM 63 CD1 PHE A 5 -1.129 -5.585 4.374 1.00 0.00 C ATOM 64 CD2 PHE A 5 -1.196 -6.132 6.734 1.00 0.00 C ATOM 65 CE1 PHE A 5 -2.467 -5.977 4.245 1.00 0.00 C ATOM 66 CE2 PHE A 5 -2.532 -6.525 6.606 1.00 0.00 C ATOM 67 CZ PHE A 5 -3.168 -6.448 5.361 1.00 0.00 C ATOM 0 H PHE A 5 2.906 -4.150 6.645 1.00 0.00 H new ATOM 0 HA PHE A 5 0.868 -3.339 4.669 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.550 -5.690 4.972 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.350 -5.585 6.710 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.587 -5.224 3.513 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.705 -6.192 7.694 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.958 -5.916 3.285 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.073 -6.888 7.467 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.200 -6.752 5.262 1.00 0.00 H new ATOM 77 N GLY A 6 -1.060 -2.545 6.018 1.00 0.00 N ATOM 78 CA GLY A 6 -2.111 -1.876 6.841 1.00 0.00 C ATOM 79 C GLY A 6 -1.806 -0.376 6.984 1.00 0.00 C ATOM 80 O GLY A 6 -2.472 0.325 7.722 1.00 0.00 O ATOM 0 H GLY A 6 -1.253 -2.582 5.017 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -3.087 -2.012 6.376 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.160 -2.339 7.826 1.00 0.00 H new ATOM 84 N LYS A 7 -0.812 0.125 6.284 1.00 0.00 N ATOM 85 CA LYS A 7 -0.477 1.578 6.383 1.00 0.00 C ATOM 86 C LYS A 7 -1.238 2.358 5.304 1.00 0.00 C ATOM 87 O LYS A 7 -1.181 2.024 4.137 1.00 0.00 O ATOM 88 CB LYS A 7 1.036 1.653 6.149 1.00 0.00 C ATOM 89 CG LYS A 7 1.528 3.085 6.375 1.00 0.00 C ATOM 90 CD LYS A 7 1.620 3.369 7.877 1.00 0.00 C ATOM 91 CE LYS A 7 1.603 4.882 8.113 1.00 0.00 C ATOM 92 NZ LYS A 7 1.923 5.057 9.559 1.00 0.00 N ATOM 0 H LYS A 7 -0.221 -0.412 5.650 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.755 2.010 7.344 1.00 0.00 H new ATOM 0 HB2 LYS A 7 1.552 0.971 6.825 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.272 1.334 5.134 1.00 0.00 H new ATOM 0 HG2 LYS A 7 2.504 3.222 5.909 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.847 3.793 5.903 1.00 0.00 H new ATOM 0 HD2 LYS A 7 0.786 2.900 8.398 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.534 2.937 8.284 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.336 5.387 7.484 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.629 5.307 7.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.929 6.070 9.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 1.205 4.573 10.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.859 4.650 9.759 1.00 0.00 H new ATOM 106 N SER A 8 -1.956 3.387 5.692 1.00 0.00 N ATOM 107 CA SER A 8 -2.740 4.192 4.697 1.00 0.00 C ATOM 108 C SER A 8 -1.872 4.565 3.485 1.00 0.00 C ATOM 109 O SER A 8 -0.761 5.041 3.629 1.00 0.00 O ATOM 110 CB SER A 8 -3.173 5.450 5.452 1.00 0.00 C ATOM 111 OG SER A 8 -4.322 6.001 4.823 1.00 0.00 O ATOM 0 H SER A 8 -2.033 3.705 6.658 1.00 0.00 H new ATOM 0 HA SER A 8 -3.591 3.633 4.308 1.00 0.00 H new ATOM 0 HB2 SER A 8 -3.394 5.207 6.491 1.00 0.00 H new ATOM 0 HB3 SER A 8 -2.363 6.180 5.461 1.00 0.00 H new ATOM 0 HG SER A 8 -4.604 6.807 5.305 1.00 0.00 H new ATOM 117 N CYS A 9 -2.374 4.343 2.293 1.00 0.00 N ATOM 118 CA CYS A 9 -1.587 4.672 1.065 1.00 0.00 C ATOM 119 C CYS A 9 -2.513 4.790 -0.155 1.00 0.00 C ATOM 120 O CYS A 9 -3.565 4.179 -0.209 1.00 0.00 O ATOM 121 CB CYS A 9 -0.620 3.497 0.890 1.00 0.00 C ATOM 122 SG CYS A 9 0.373 3.747 -0.603 1.00 0.00 S ATOM 0 H CYS A 9 -3.298 3.947 2.119 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.066 5.625 1.156 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.029 3.414 1.762 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.176 2.563 0.817 1.00 0.00 H new ATOM 127 N VAL A 10 -2.118 5.564 -1.136 1.00 0.00 N ATOM 128 CA VAL A 10 -2.958 5.722 -2.365 1.00 0.00 C ATOM 129 C VAL A 10 -2.393 4.843 -3.493 1.00 0.00 C ATOM 130 O VAL A 10 -1.199 4.840 -3.732 1.00 0.00 O ATOM 131 CB VAL A 10 -2.857 7.210 -2.733 1.00 0.00 C ATOM 132 CG1 VAL A 10 -3.508 7.453 -4.099 1.00 0.00 C ATOM 133 CG2 VAL A 10 -3.576 8.053 -1.674 1.00 0.00 C ATOM 0 H VAL A 10 -1.247 6.095 -1.139 1.00 0.00 H new ATOM 0 HA VAL A 10 -3.993 5.419 -2.207 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.806 7.495 -2.776 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -3.433 8.510 -4.355 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -2.996 6.859 -4.857 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -4.558 7.163 -4.059 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.503 9.108 -1.938 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -4.626 7.762 -1.629 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -3.112 7.889 -0.702 1.00 0.00 H new ATOM 143 N PRO A 11 -3.272 4.124 -4.154 1.00 0.00 N ATOM 144 CA PRO A 11 -2.847 3.237 -5.269 1.00 0.00 C ATOM 145 C PRO A 11 -2.455 4.070 -6.496 1.00 0.00 C ATOM 146 O PRO A 11 -3.143 5.003 -6.868 1.00 0.00 O ATOM 147 CB PRO A 11 -4.089 2.397 -5.554 1.00 0.00 C ATOM 148 CG PRO A 11 -5.235 3.228 -5.073 1.00 0.00 C ATOM 149 CD PRO A 11 -4.725 4.068 -3.932 1.00 0.00 C ATOM 0 HA PRO A 11 -1.976 2.629 -5.025 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -4.181 2.176 -6.617 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.048 1.441 -5.032 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -5.616 3.859 -5.876 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -6.060 2.595 -4.746 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.169 5.064 -3.940 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -4.965 3.620 -2.968 1.00 0.00 H new ATOM 157 N GLY A 12 -1.351 3.742 -7.123 1.00 0.00 N ATOM 158 CA GLY A 12 -0.904 4.513 -8.324 1.00 0.00 C ATOM 159 C GLY A 12 0.492 5.091 -8.069 1.00 0.00 C ATOM 160 O GLY A 12 1.366 5.010 -8.911 1.00 0.00 O ATOM 0 H GLY A 12 -0.739 2.972 -6.853 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.886 3.865 -9.200 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.609 5.317 -8.537 1.00 0.00 H new ATOM 164 N LYS A 13 0.709 5.665 -6.911 1.00 0.00 N ATOM 165 CA LYS A 13 2.053 6.246 -6.594 1.00 0.00 C ATOM 166 C LYS A 13 2.963 5.183 -5.956 1.00 0.00 C ATOM 167 O LYS A 13 4.170 5.334 -5.935 1.00 0.00 O ATOM 168 CB LYS A 13 1.778 7.378 -5.598 1.00 0.00 C ATOM 169 CG LYS A 13 1.518 8.681 -6.358 1.00 0.00 C ATOM 170 CD LYS A 13 1.707 9.874 -5.416 1.00 0.00 C ATOM 171 CE LYS A 13 0.370 10.223 -4.752 1.00 0.00 C ATOM 172 NZ LYS A 13 0.603 11.530 -4.074 1.00 0.00 N ATOM 0 H LYS A 13 0.014 5.757 -6.170 1.00 0.00 H new ATOM 0 HA LYS A 13 2.562 6.603 -7.489 1.00 0.00 H new ATOM 0 HB2 LYS A 13 0.917 7.129 -4.978 1.00 0.00 H new ATOM 0 HB3 LYS A 13 2.629 7.500 -4.927 1.00 0.00 H new ATOM 0 HG2 LYS A 13 2.200 8.762 -7.204 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.506 8.682 -6.763 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.451 9.635 -4.656 1.00 0.00 H new ATOM 0 HD3 LYS A 13 2.084 10.733 -5.972 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.429 10.298 -5.490 1.00 0.00 H new ATOM 0 HE3 LYS A 13 0.072 9.456 -4.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -0.270 11.834 -3.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 1.364 11.426 -3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 0.878 12.243 -4.780 1.00 0.00 H new ATOM 186 N ASN A 14 2.389 4.116 -5.434 1.00 0.00 N ATOM 187 CA ASN A 14 3.202 3.032 -4.789 1.00 0.00 C ATOM 188 C ASN A 14 4.013 3.607 -3.623 1.00 0.00 C ATOM 189 O ASN A 14 5.209 3.816 -3.725 1.00 0.00 O ATOM 190 CB ASN A 14 4.126 2.481 -5.884 1.00 0.00 C ATOM 191 CG ASN A 14 3.291 1.791 -6.967 1.00 0.00 C ATOM 192 OD1 ASN A 14 2.768 0.715 -6.754 1.00 0.00 O ATOM 193 ND2 ASN A 14 3.145 2.368 -8.129 1.00 0.00 N ATOM 0 H ASN A 14 1.382 3.952 -5.429 1.00 0.00 H new ATOM 0 HA ASN A 14 2.572 2.242 -4.380 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.709 3.291 -6.322 1.00 0.00 H new ATOM 0 HB3 ASN A 14 4.835 1.774 -5.453 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.592 1.916 -8.857 1.00 0.00 H new ATOM 0 HD22 ASN A 14 3.584 3.271 -8.309 1.00 0.00 H new ATOM 200 N GLU A 15 3.363 3.866 -2.518 1.00 0.00 N ATOM 201 CA GLU A 15 4.078 4.431 -1.335 1.00 0.00 C ATOM 202 C GLU A 15 4.338 3.334 -0.292 1.00 0.00 C ATOM 203 O GLU A 15 4.147 3.534 0.893 1.00 0.00 O ATOM 204 CB GLU A 15 3.132 5.505 -0.783 1.00 0.00 C ATOM 205 CG GLU A 15 3.897 6.818 -0.607 1.00 0.00 C ATOM 206 CD GLU A 15 4.622 6.809 0.741 1.00 0.00 C ATOM 207 OE1 GLU A 15 4.020 7.222 1.718 1.00 0.00 O ATOM 208 OE2 GLU A 15 5.767 6.386 0.774 1.00 0.00 O ATOM 0 H GLU A 15 2.364 3.710 -2.384 1.00 0.00 H new ATOM 0 HA GLU A 15 5.053 4.844 -1.595 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.292 5.649 -1.463 1.00 0.00 H new ATOM 0 HB3 GLU A 15 2.717 5.183 0.172 1.00 0.00 H new ATOM 0 HG2 GLU A 15 4.615 6.944 -1.417 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.209 7.662 -0.656 1.00 0.00 H new ATOM 215 N CYS A 16 4.776 2.176 -0.725 1.00 0.00 N ATOM 216 CA CYS A 16 5.054 1.065 0.237 1.00 0.00 C ATOM 217 C CYS A 16 6.411 0.422 -0.074 1.00 0.00 C ATOM 218 O CYS A 16 7.091 0.807 -1.008 1.00 0.00 O ATOM 219 CB CYS A 16 3.919 0.061 0.022 1.00 0.00 C ATOM 220 SG CYS A 16 2.531 0.477 1.107 1.00 0.00 S ATOM 0 H CYS A 16 4.953 1.953 -1.704 1.00 0.00 H new ATOM 0 HA CYS A 16 5.099 1.413 1.269 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.598 0.077 -1.019 1.00 0.00 H new ATOM 0 HB3 CYS A 16 4.269 -0.950 0.232 1.00 0.00 H new ATOM 225 N CYS A 17 6.810 -0.556 0.703 1.00 0.00 N ATOM 226 CA CYS A 17 8.125 -1.229 0.457 1.00 0.00 C ATOM 227 C CYS A 17 8.046 -2.131 -0.783 1.00 0.00 C ATOM 228 O CYS A 17 6.977 -2.394 -1.304 1.00 0.00 O ATOM 229 CB CYS A 17 8.389 -2.066 1.713 1.00 0.00 C ATOM 230 SG CYS A 17 10.070 -1.753 2.305 1.00 0.00 S ATOM 0 H CYS A 17 6.282 -0.918 1.497 1.00 0.00 H new ATOM 0 HA CYS A 17 8.922 -0.509 0.271 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.666 -1.814 2.489 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.262 -3.125 1.490 1.00 0.00 H new ATOM 235 N SER A 18 9.175 -2.607 -1.256 1.00 0.00 N ATOM 236 CA SER A 18 9.180 -3.496 -2.461 1.00 0.00 C ATOM 237 C SER A 18 8.372 -4.769 -2.181 1.00 0.00 C ATOM 238 O SER A 18 8.613 -5.468 -1.214 1.00 0.00 O ATOM 239 CB SER A 18 10.653 -3.838 -2.702 1.00 0.00 C ATOM 240 OG SER A 18 11.294 -2.737 -3.333 1.00 0.00 O ATOM 0 H SER A 18 10.095 -2.417 -0.858 1.00 0.00 H new ATOM 0 HA SER A 18 8.729 -3.015 -3.329 1.00 0.00 H new ATOM 0 HB2 SER A 18 11.145 -4.067 -1.756 1.00 0.00 H new ATOM 0 HB3 SER A 18 10.734 -4.728 -3.327 1.00 0.00 H new ATOM 0 HG SER A 18 12.238 -2.952 -3.487 1.00 0.00 H new ATOM 246 N GLY A 19 7.407 -5.066 -3.017 1.00 0.00 N ATOM 247 CA GLY A 19 6.570 -6.285 -2.803 1.00 0.00 C ATOM 248 C GLY A 19 5.196 -5.880 -2.252 1.00 0.00 C ATOM 249 O GLY A 19 4.203 -6.533 -2.511 1.00 0.00 O ATOM 0 H GLY A 19 7.163 -4.515 -3.840 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.451 -6.825 -3.742 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.067 -6.961 -2.107 1.00 0.00 H new ATOM 253 N TYR A 20 5.133 -4.809 -1.496 1.00 0.00 N ATOM 254 CA TYR A 20 3.824 -4.359 -0.927 1.00 0.00 C ATOM 255 C TYR A 20 3.218 -3.264 -1.815 1.00 0.00 C ATOM 256 O TYR A 20 3.834 -2.243 -2.059 1.00 0.00 O ATOM 257 CB TYR A 20 4.155 -3.801 0.463 1.00 0.00 C ATOM 258 CG TYR A 20 4.805 -4.875 1.309 1.00 0.00 C ATOM 259 CD1 TYR A 20 4.012 -5.756 2.055 1.00 0.00 C ATOM 260 CD2 TYR A 20 6.200 -4.987 1.346 1.00 0.00 C ATOM 261 CE1 TYR A 20 4.615 -6.748 2.837 1.00 0.00 C ATOM 262 CE2 TYR A 20 6.803 -5.979 2.127 1.00 0.00 C ATOM 263 CZ TYR A 20 6.011 -6.859 2.873 1.00 0.00 C ATOM 264 OH TYR A 20 6.606 -7.837 3.645 1.00 0.00 O ATOM 0 H TYR A 20 5.933 -4.227 -1.249 1.00 0.00 H new ATOM 0 HA TYR A 20 3.098 -5.170 -0.872 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.823 -2.945 0.371 1.00 0.00 H new ATOM 0 HB3 TYR A 20 3.246 -3.445 0.947 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.936 -5.670 2.027 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.811 -4.307 0.771 1.00 0.00 H new ATOM 0 HE1 TYR A 20 4.004 -7.428 3.413 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.879 -6.066 2.154 1.00 0.00 H new ATOM 0 HH TYR A 20 7.580 -7.776 3.556 1.00 0.00 H new ATOM 274 N ALA A 21 2.018 -3.473 -2.300 1.00 0.00 N ATOM 275 CA ALA A 21 1.366 -2.451 -3.178 1.00 0.00 C ATOM 276 C ALA A 21 0.171 -1.811 -2.460 1.00 0.00 C ATOM 277 O ALA A 21 -0.440 -2.411 -1.595 1.00 0.00 O ATOM 278 CB ALA A 21 0.897 -3.228 -4.410 1.00 0.00 C ATOM 0 H ALA A 21 1.461 -4.309 -2.125 1.00 0.00 H new ATOM 0 HA ALA A 21 2.047 -1.641 -3.439 1.00 0.00 H new ATOM 0 HB1 ALA A 21 0.407 -2.546 -5.105 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.756 -3.688 -4.898 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.194 -4.003 -4.105 1.00 0.00 H new ATOM 284 N CYS A 22 -0.164 -0.596 -2.818 1.00 0.00 N ATOM 285 CA CYS A 22 -1.319 0.092 -2.161 1.00 0.00 C ATOM 286 C CYS A 22 -2.619 -0.211 -2.916 1.00 0.00 C ATOM 287 O CYS A 22 -2.641 -0.275 -4.132 1.00 0.00 O ATOM 288 CB CYS A 22 -0.992 1.585 -2.229 1.00 0.00 C ATOM 289 SG CYS A 22 0.580 1.896 -1.384 1.00 0.00 S ATOM 0 H CYS A 22 0.312 -0.051 -3.537 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.464 -0.243 -1.134 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.929 1.908 -3.268 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.789 2.165 -1.763 1.00 0.00 H new ATOM 294 N ASN A 23 -3.700 -0.401 -2.201 1.00 0.00 N ATOM 295 CA ASN A 23 -5.006 -0.706 -2.865 1.00 0.00 C ATOM 296 C ASN A 23 -5.976 0.475 -2.714 1.00 0.00 C ATOM 297 O ASN A 23 -5.773 1.356 -1.900 1.00 0.00 O ATOM 298 CB ASN A 23 -5.541 -1.939 -2.131 1.00 0.00 C ATOM 299 CG ASN A 23 -6.585 -2.647 -2.998 1.00 0.00 C ATOM 300 OD1 ASN A 23 -7.763 -2.609 -2.702 1.00 0.00 O ATOM 301 ND2 ASN A 23 -6.202 -3.296 -4.064 1.00 0.00 N ATOM 0 H ASN A 23 -3.735 -0.358 -1.183 1.00 0.00 H new ATOM 0 HA ASN A 23 -4.893 -0.882 -3.935 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -4.722 -2.621 -1.902 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -5.985 -1.643 -1.180 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -6.891 -3.770 -4.647 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -5.214 -3.329 -4.314 1.00 0.00 H new ATOM 308 N SER A 24 -7.032 0.491 -3.492 1.00 0.00 N ATOM 309 CA SER A 24 -8.026 1.606 -3.398 1.00 0.00 C ATOM 310 C SER A 24 -9.227 1.192 -2.534 1.00 0.00 C ATOM 311 O SER A 24 -9.897 2.028 -1.958 1.00 0.00 O ATOM 312 CB SER A 24 -8.468 1.872 -4.837 1.00 0.00 C ATOM 313 OG SER A 24 -8.837 3.238 -4.969 1.00 0.00 O ATOM 0 H SER A 24 -7.248 -0.222 -4.189 1.00 0.00 H new ATOM 0 HA SER A 24 -7.597 2.493 -2.932 1.00 0.00 H new ATOM 0 HB2 SER A 24 -7.660 1.633 -5.528 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.309 1.229 -5.096 1.00 0.00 H new ATOM 0 HG SER A 24 -9.119 3.413 -5.891 1.00 0.00 H new ATOM 319 N ARG A 25 -9.504 -0.090 -2.438 1.00 0.00 N ATOM 320 CA ARG A 25 -10.661 -0.553 -1.606 1.00 0.00 C ATOM 321 C ARG A 25 -10.429 -0.182 -0.135 1.00 0.00 C ATOM 322 O ARG A 25 -11.275 0.417 0.501 1.00 0.00 O ATOM 323 CB ARG A 25 -10.705 -2.075 -1.785 1.00 0.00 C ATOM 324 CG ARG A 25 -12.156 -2.561 -1.713 1.00 0.00 C ATOM 325 CD ARG A 25 -12.557 -3.192 -3.051 1.00 0.00 C ATOM 326 NE ARG A 25 -13.212 -2.094 -3.820 1.00 0.00 N ATOM 327 CZ ARG A 25 -14.214 -2.361 -4.616 1.00 0.00 C ATOM 328 NH1 ARG A 25 -15.414 -2.530 -4.123 1.00 0.00 N ATOM 329 NH2 ARG A 25 -14.015 -2.457 -5.905 1.00 0.00 N ATOM 0 H ARG A 25 -8.979 -0.833 -2.899 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.600 -0.089 -1.907 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.266 -2.351 -2.744 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.110 -2.559 -1.011 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.266 -3.289 -0.909 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -12.818 -1.727 -1.481 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.686 -3.579 -3.581 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -13.238 -4.030 -2.903 1.00 0.00 H new ATOM 0 HE ARG A 25 -12.878 -1.135 -3.725 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -15.568 -2.453 -3.118 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -16.196 -2.738 -4.744 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -13.079 -2.324 -6.288 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -14.796 -2.665 -6.527 1.00 0.00 H new ATOM 343 N ASP A 26 -9.280 -0.519 0.399 1.00 0.00 N ATOM 344 CA ASP A 26 -8.973 -0.176 1.823 1.00 0.00 C ATOM 345 C ASP A 26 -8.101 1.090 1.896 1.00 0.00 C ATOM 346 O ASP A 26 -7.898 1.643 2.961 1.00 0.00 O ATOM 347 CB ASP A 26 -8.205 -1.383 2.369 1.00 0.00 C ATOM 348 CG ASP A 26 -8.620 -1.651 3.818 1.00 0.00 C ATOM 349 OD1 ASP A 26 -8.326 -0.821 4.664 1.00 0.00 O ATOM 350 OD2 ASP A 26 -9.219 -2.686 4.059 1.00 0.00 O ATOM 0 H ASP A 26 -8.539 -1.019 -0.092 1.00 0.00 H new ATOM 0 HA ASP A 26 -9.877 0.028 2.397 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -8.406 -2.261 1.755 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -7.132 -1.197 2.317 1.00 0.00 H new ATOM 355 N LYS A 27 -7.583 1.546 0.771 1.00 0.00 N ATOM 356 CA LYS A 27 -6.719 2.771 0.756 1.00 0.00 C ATOM 357 C LYS A 27 -5.521 2.598 1.702 1.00 0.00 C ATOM 358 O LYS A 27 -5.195 3.484 2.472 1.00 0.00 O ATOM 359 CB LYS A 27 -7.622 3.923 1.219 1.00 0.00 C ATOM 360 CG LYS A 27 -8.767 4.116 0.221 1.00 0.00 C ATOM 361 CD LYS A 27 -9.493 5.432 0.520 1.00 0.00 C ATOM 362 CE LYS A 27 -10.344 5.280 1.786 1.00 0.00 C ATOM 363 NZ LYS A 27 -11.632 4.682 1.328 1.00 0.00 N ATOM 0 H LYS A 27 -7.726 1.115 -0.142 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.308 2.963 -0.235 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.023 3.708 2.210 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.041 4.842 1.303 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.378 4.127 -0.797 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.465 3.281 0.286 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.769 6.236 0.652 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -10.126 5.709 -0.323 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -9.851 4.639 2.516 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -10.508 6.244 2.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -12.052 4.128 2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.287 5.440 1.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -11.456 4.061 0.513 1.00 0.00 H new ATOM 377 N TRP A 28 -4.862 1.465 1.647 1.00 0.00 N ATOM 378 CA TRP A 28 -3.684 1.237 2.541 1.00 0.00 C ATOM 379 C TRP A 28 -2.657 0.309 1.874 1.00 0.00 C ATOM 380 O TRP A 28 -2.733 0.030 0.692 1.00 0.00 O ATOM 381 CB TRP A 28 -4.263 0.627 3.833 1.00 0.00 C ATOM 382 CG TRP A 28 -4.715 -0.799 3.646 1.00 0.00 C ATOM 383 CD1 TRP A 28 -4.734 -1.495 2.481 1.00 0.00 C ATOM 384 CD2 TRP A 28 -5.221 -1.706 4.664 1.00 0.00 C ATOM 385 NE1 TRP A 28 -5.213 -2.769 2.728 1.00 0.00 N ATOM 386 CE2 TRP A 28 -5.529 -2.946 4.059 1.00 0.00 C ATOM 387 CE3 TRP A 28 -5.439 -1.568 6.045 1.00 0.00 C ATOM 388 CZ2 TRP A 28 -6.035 -4.015 4.799 1.00 0.00 C ATOM 389 CZ3 TRP A 28 -5.949 -2.641 6.794 1.00 0.00 C ATOM 390 CH2 TRP A 28 -6.246 -3.861 6.172 1.00 0.00 C ATOM 0 H TRP A 28 -5.089 0.691 1.023 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.145 2.161 2.752 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.509 0.666 4.619 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -5.106 1.231 4.170 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -4.425 -1.116 1.518 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -5.319 -3.489 2.014 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -5.213 -0.632 6.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -6.262 -4.953 4.315 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -6.113 -2.525 7.855 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -6.638 -4.682 6.754 1.00 0.00 H new ATOM 401 N CYS A 29 -1.694 -0.160 2.627 1.00 0.00 N ATOM 402 CA CYS A 29 -0.654 -1.064 2.049 1.00 0.00 C ATOM 403 C CYS A 29 -1.143 -2.515 2.067 1.00 0.00 C ATOM 404 O CYS A 29 -1.829 -2.938 2.980 1.00 0.00 O ATOM 405 CB CYS A 29 0.569 -0.897 2.953 1.00 0.00 C ATOM 406 SG CYS A 29 2.070 -1.269 2.013 1.00 0.00 S ATOM 0 H CYS A 29 -1.583 0.045 3.620 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.427 -0.819 1.011 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.612 0.121 3.340 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.492 -1.562 3.813 1.00 0.00 H new ATOM 411 N LYS A 30 -0.790 -3.279 1.065 1.00 0.00 N ATOM 412 CA LYS A 30 -1.225 -4.706 1.012 1.00 0.00 C ATOM 413 C LYS A 30 -0.088 -5.583 0.479 1.00 0.00 C ATOM 414 O LYS A 30 0.510 -5.285 -0.539 1.00 0.00 O ATOM 415 CB LYS A 30 -2.419 -4.727 0.053 1.00 0.00 C ATOM 416 CG LYS A 30 -3.285 -5.957 0.341 1.00 0.00 C ATOM 417 CD LYS A 30 -3.172 -6.949 -0.820 1.00 0.00 C ATOM 418 CE LYS A 30 -4.153 -6.554 -1.930 1.00 0.00 C ATOM 419 NZ LYS A 30 -4.666 -7.842 -2.477 1.00 0.00 N ATOM 0 H LYS A 30 -0.217 -2.974 0.278 1.00 0.00 H new ATOM 0 HA LYS A 30 -1.491 -5.093 1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -3.009 -3.818 0.170 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -2.069 -4.749 -0.979 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.965 -6.430 1.269 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -4.324 -5.658 0.477 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -2.153 -6.957 -1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.389 -7.959 -0.471 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -4.965 -5.942 -1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.657 -5.968 -2.703 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.344 -7.649 -3.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -3.873 -8.401 -2.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -5.140 -8.376 -1.721 1.00 0.00 H new ATOM 433 N VAL A 31 0.214 -6.661 1.160 1.00 0.00 N ATOM 434 CA VAL A 31 1.316 -7.561 0.694 1.00 0.00 C ATOM 435 C VAL A 31 0.941 -8.212 -0.645 1.00 0.00 C ATOM 436 O VAL A 31 -0.174 -8.660 -0.839 1.00 0.00 O ATOM 437 CB VAL A 31 1.482 -8.618 1.799 1.00 0.00 C ATOM 438 CG1 VAL A 31 0.240 -9.514 1.872 1.00 0.00 C ATOM 439 CG2 VAL A 31 2.712 -9.479 1.498 1.00 0.00 C ATOM 0 H VAL A 31 -0.254 -6.957 2.017 1.00 0.00 H new ATOM 0 HA VAL A 31 2.246 -7.017 0.526 1.00 0.00 H new ATOM 0 HB VAL A 31 1.609 -8.111 2.756 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.373 -10.257 2.659 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.636 -8.904 2.093 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.099 -10.019 0.916 1.00 0.00 H new ATOM 0 HG21 VAL A 31 2.831 -10.229 2.280 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.582 -9.975 0.536 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.599 -8.847 1.463 1.00 0.00 H new