USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 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+ -172:sc= 0 (180deg=-0.107) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot 40:sc= 0.292 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 33:sc= 0.65 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.198 K(o=-0.2,f=-7.6!) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N CYS A 2 -5.658 6.784 -4.888 1.00 0.00 N ATOM 19 CA CYS A 2 -5.069 5.797 -3.931 1.00 0.00 C ATOM 20 C CYS A 2 -3.648 5.407 -4.363 1.00 0.00 C ATOM 21 O CYS A 2 -3.148 5.868 -5.373 1.00 0.00 O ATOM 22 CB CYS A 2 -6.008 4.585 -3.978 1.00 0.00 C ATOM 23 SG CYS A 2 -6.240 4.043 -5.693 1.00 0.00 S ATOM 0 HA CYS A 2 -4.984 6.204 -2.923 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -5.593 3.771 -3.384 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -6.971 4.843 -3.537 1.00 0.00 H new ATOM 28 N LYS A 3 -2.996 4.561 -3.603 1.00 0.00 N ATOM 29 CA LYS A 3 -1.605 4.139 -3.965 1.00 0.00 C ATOM 30 C LYS A 3 -1.649 2.848 -4.791 1.00 0.00 C ATOM 31 O LYS A 3 -2.321 1.898 -4.437 1.00 0.00 O ATOM 32 CB LYS A 3 -0.888 3.903 -2.629 1.00 0.00 C ATOM 33 CG LYS A 3 -0.937 5.176 -1.773 1.00 0.00 C ATOM 34 CD LYS A 3 -0.042 6.257 -2.391 1.00 0.00 C ATOM 35 CE LYS A 3 -0.801 7.589 -2.431 1.00 0.00 C ATOM 36 NZ LYS A 3 0.186 8.619 -1.994 1.00 0.00 N ATOM 0 H LYS A 3 -3.366 4.144 -2.748 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.091 4.888 -4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.359 3.078 -2.095 1.00 0.00 H new ATOM 0 HB3 LYS A 3 0.148 3.616 -2.809 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -1.963 5.538 -1.703 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.607 4.955 -0.758 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.872 6.365 -1.807 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.256 5.966 -3.398 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -1.172 7.800 -3.434 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.667 7.568 -1.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.297 9.531 -1.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.617 8.327 -1.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.927 8.718 -2.717 1.00 0.00 H new ATOM 50 N GLY A 4 -0.942 2.810 -5.894 1.00 0.00 N ATOM 51 CA GLY A 4 -0.946 1.587 -6.753 1.00 0.00 C ATOM 52 C GLY A 4 0.059 0.567 -6.213 1.00 0.00 C ATOM 53 O GLY A 4 -0.304 -0.365 -5.521 1.00 0.00 O ATOM 0 H GLY A 4 -0.361 3.576 -6.236 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.944 1.150 -6.774 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -0.692 1.852 -7.779 1.00 0.00 H new ATOM 57 N PHE A 5 1.320 0.736 -6.527 1.00 0.00 N ATOM 58 CA PHE A 5 2.354 -0.224 -6.035 1.00 0.00 C ATOM 59 C PHE A 5 3.702 0.488 -5.868 1.00 0.00 C ATOM 60 O PHE A 5 4.162 1.184 -6.755 1.00 0.00 O ATOM 61 CB PHE A 5 2.441 -1.308 -7.115 1.00 0.00 C ATOM 62 CG PHE A 5 3.535 -2.289 -6.762 1.00 0.00 C ATOM 63 CD1 PHE A 5 3.448 -3.042 -5.584 1.00 0.00 C ATOM 64 CD2 PHE A 5 4.638 -2.440 -7.610 1.00 0.00 C ATOM 65 CE1 PHE A 5 4.465 -3.946 -5.256 1.00 0.00 C ATOM 66 CE2 PHE A 5 5.655 -3.344 -7.282 1.00 0.00 C ATOM 67 CZ PHE A 5 5.568 -4.097 -6.104 1.00 0.00 C ATOM 0 H PHE A 5 1.677 1.498 -7.103 1.00 0.00 H new ATOM 0 HA PHE A 5 2.098 -0.644 -5.062 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.487 -1.828 -7.201 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.645 -0.854 -8.085 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.597 -2.925 -4.929 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.705 -1.859 -8.518 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.398 -4.527 -4.348 1.00 0.00 H new ATOM 0 HE2 PHE A 5 6.506 -3.461 -7.937 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.353 -4.794 -5.850 1.00 0.00 H new ATOM 77 N GLY A 6 4.334 0.318 -4.733 1.00 0.00 N ATOM 78 CA GLY A 6 5.650 0.982 -4.492 1.00 0.00 C ATOM 79 C GLY A 6 5.428 2.466 -4.181 1.00 0.00 C ATOM 80 O GLY A 6 6.216 3.310 -4.562 1.00 0.00 O ATOM 0 H GLY A 6 3.993 -0.255 -3.961 1.00 0.00 H new ATOM 0 HA2 GLY A 6 6.166 0.499 -3.662 1.00 0.00 H new ATOM 0 HA3 GLY A 6 6.288 0.875 -5.369 1.00 0.00 H new ATOM 84 N LYS A 7 4.357 2.787 -3.493 1.00 0.00 N ATOM 85 CA LYS A 7 4.075 4.216 -3.155 1.00 0.00 C ATOM 86 C LYS A 7 3.884 4.375 -1.644 1.00 0.00 C ATOM 87 O LYS A 7 3.109 3.665 -1.032 1.00 0.00 O ATOM 88 CB LYS A 7 2.778 4.552 -3.897 1.00 0.00 C ATOM 89 CG LYS A 7 2.973 5.826 -4.725 1.00 0.00 C ATOM 90 CD LYS A 7 3.081 7.035 -3.792 1.00 0.00 C ATOM 91 CE LYS A 7 3.109 8.323 -4.621 1.00 0.00 C ATOM 92 NZ LYS A 7 4.553 8.680 -4.741 1.00 0.00 N ATOM 0 H LYS A 7 3.666 2.119 -3.151 1.00 0.00 H new ATOM 0 HA LYS A 7 4.893 4.877 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.494 3.724 -4.547 1.00 0.00 H new ATOM 0 HB3 LYS A 7 1.965 4.691 -3.184 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.874 5.742 -5.333 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.136 5.957 -5.411 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.236 7.052 -3.103 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.984 6.960 -3.187 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.658 8.170 -5.602 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.546 9.118 -4.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.650 9.553 -5.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 4.954 8.827 -3.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.063 7.908 -5.217 1.00 0.00 H new ATOM 106 N SER A 8 4.589 5.304 -1.043 1.00 0.00 N ATOM 107 CA SER A 8 4.465 5.525 0.434 1.00 0.00 C ATOM 108 C SER A 8 2.992 5.669 0.844 1.00 0.00 C ATOM 109 O SER A 8 2.259 6.469 0.292 1.00 0.00 O ATOM 110 CB SER A 8 5.229 6.824 0.710 1.00 0.00 C ATOM 111 OG SER A 8 4.686 7.874 -0.084 1.00 0.00 O ATOM 0 H SER A 8 5.249 5.922 -1.515 1.00 0.00 H new ATOM 0 HA SER A 8 4.864 4.686 1.003 1.00 0.00 H new ATOM 0 HB2 SER A 8 5.160 7.081 1.767 1.00 0.00 H new ATOM 0 HB3 SER A 8 6.287 6.691 0.482 1.00 0.00 H new ATOM 0 HG SER A 8 3.710 7.793 -0.110 1.00 0.00 H new ATOM 117 N CYS A 9 2.559 4.894 1.808 1.00 0.00 N ATOM 118 CA CYS A 9 1.137 4.972 2.264 1.00 0.00 C ATOM 119 C CYS A 9 1.044 4.688 3.770 1.00 0.00 C ATOM 120 O CYS A 9 2.035 4.411 4.420 1.00 0.00 O ATOM 121 CB CYS A 9 0.401 3.896 1.459 1.00 0.00 C ATOM 122 SG CYS A 9 0.862 2.254 2.066 1.00 0.00 S ATOM 0 H CYS A 9 3.132 4.208 2.300 1.00 0.00 H new ATOM 0 HA CYS A 9 0.706 5.960 2.106 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.676 4.037 1.546 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.650 3.986 0.402 1.00 0.00 H new ATOM 127 N VAL A 10 -0.140 4.755 4.328 1.00 0.00 N ATOM 128 CA VAL A 10 -0.298 4.490 5.792 1.00 0.00 C ATOM 129 C VAL A 10 -1.130 3.216 6.016 1.00 0.00 C ATOM 130 O VAL A 10 -2.295 3.171 5.669 1.00 0.00 O ATOM 131 CB VAL A 10 -1.029 5.721 6.344 1.00 0.00 C ATOM 132 CG1 VAL A 10 -1.358 5.509 7.825 1.00 0.00 C ATOM 133 CG2 VAL A 10 -0.139 6.959 6.196 1.00 0.00 C ATOM 0 H VAL A 10 -1.003 4.981 3.834 1.00 0.00 H new ATOM 0 HA VAL A 10 0.659 4.331 6.289 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.953 5.866 5.784 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.877 6.386 8.212 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -1.996 4.632 7.934 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.435 5.357 8.385 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.661 7.831 6.589 1.00 0.00 H new ATOM 0 HG22 VAL A 10 0.787 6.810 6.751 1.00 0.00 H new ATOM 0 HG23 VAL A 10 0.091 7.118 5.142 1.00 0.00 H new ATOM 143 N PRO A 11 -0.501 2.220 6.598 1.00 0.00 N ATOM 144 CA PRO A 11 -1.199 0.939 6.877 1.00 0.00 C ATOM 145 C PRO A 11 -2.161 1.100 8.061 1.00 0.00 C ATOM 146 O PRO A 11 -1.823 1.693 9.070 1.00 0.00 O ATOM 147 CB PRO A 11 -0.064 -0.023 7.219 1.00 0.00 C ATOM 148 CG PRO A 11 1.054 0.844 7.704 1.00 0.00 C ATOM 149 CD PRO A 11 0.900 2.190 7.040 1.00 0.00 C ATOM 0 HA PRO A 11 -1.805 0.590 6.041 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -0.370 -0.736 7.985 1.00 0.00 H new ATOM 0 HB3 PRO A 11 0.237 -0.602 6.346 1.00 0.00 H new ATOM 0 HG2 PRO A 11 1.019 0.945 8.789 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.019 0.401 7.456 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.115 3.003 7.734 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.585 2.299 6.199 1.00 0.00 H new ATOM 157 N GLY A 12 -3.358 0.580 7.941 1.00 0.00 N ATOM 158 CA GLY A 12 -4.349 0.702 9.053 1.00 0.00 C ATOM 159 C GLY A 12 -5.733 0.995 8.470 1.00 0.00 C ATOM 160 O GLY A 12 -6.672 0.250 8.676 1.00 0.00 O ATOM 0 H GLY A 12 -3.691 0.076 7.119 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -4.375 -0.219 9.635 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.052 1.500 9.733 1.00 0.00 H new ATOM 164 N LYS A 13 -5.862 2.073 7.737 1.00 0.00 N ATOM 165 CA LYS A 13 -7.184 2.419 7.126 1.00 0.00 C ATOM 166 C LYS A 13 -7.252 1.939 5.666 1.00 0.00 C ATOM 167 O LYS A 13 -8.230 2.171 4.981 1.00 0.00 O ATOM 168 CB LYS A 13 -7.267 3.946 7.196 1.00 0.00 C ATOM 169 CG LYS A 13 -8.080 4.362 8.425 1.00 0.00 C ATOM 170 CD LYS A 13 -7.668 5.772 8.856 1.00 0.00 C ATOM 171 CE LYS A 13 -8.656 6.297 9.904 1.00 0.00 C ATOM 172 NZ LYS A 13 -8.982 7.687 9.472 1.00 0.00 N ATOM 0 H LYS A 13 -5.108 2.730 7.535 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.012 1.940 7.648 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.265 4.372 7.249 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.732 4.337 6.291 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.145 4.337 8.195 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.913 3.658 9.240 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.659 5.757 9.268 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.650 6.437 7.992 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.552 5.677 9.946 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.215 6.288 10.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.654 8.110 10.143 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.112 8.256 9.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.407 7.665 8.523 1.00 0.00 H new ATOM 186 N ASN A 14 -6.219 1.270 5.190 1.00 0.00 N ATOM 187 CA ASN A 14 -6.203 0.762 3.780 1.00 0.00 C ATOM 188 C ASN A 14 -6.366 1.919 2.788 1.00 0.00 C ATOM 189 O ASN A 14 -7.377 2.049 2.122 1.00 0.00 O ATOM 190 CB ASN A 14 -7.373 -0.227 3.679 1.00 0.00 C ATOM 191 CG ASN A 14 -7.113 -1.427 4.593 1.00 0.00 C ATOM 192 OD1 ASN A 14 -7.614 -1.482 5.699 1.00 0.00 O ATOM 193 ND2 ASN A 14 -6.345 -2.397 4.176 1.00 0.00 N ATOM 0 H ASN A 14 -5.380 1.055 5.728 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.257 0.278 3.535 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -8.303 0.265 3.964 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -7.492 -0.561 2.648 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.166 -3.200 4.778 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.924 -2.351 3.248 1.00 0.00 H new ATOM 200 N GLU A 15 -5.365 2.756 2.683 1.00 0.00 N ATOM 201 CA GLU A 15 -5.436 3.909 1.731 1.00 0.00 C ATOM 202 C GLU A 15 -4.986 3.481 0.325 1.00 0.00 C ATOM 203 O GLU A 15 -5.197 4.191 -0.640 1.00 0.00 O ATOM 204 CB GLU A 15 -4.483 4.960 2.306 1.00 0.00 C ATOM 205 CG GLU A 15 -5.282 5.982 3.125 1.00 0.00 C ATOM 206 CD GLU A 15 -5.064 5.754 4.627 1.00 0.00 C ATOM 207 OE1 GLU A 15 -3.953 5.429 5.010 1.00 0.00 O ATOM 208 OE2 GLU A 15 -6.016 5.918 5.370 1.00 0.00 O ATOM 0 H GLU A 15 -4.498 2.691 3.217 1.00 0.00 H new ATOM 0 HA GLU A 15 -6.452 4.291 1.629 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -3.733 4.481 2.935 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -3.949 5.462 1.499 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -4.975 6.993 2.856 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -6.343 5.898 2.888 1.00 0.00 H new ATOM 215 N CYS A 16 -4.371 2.326 0.201 1.00 0.00 N ATOM 216 CA CYS A 16 -3.911 1.852 -1.142 1.00 0.00 C ATOM 217 C CYS A 16 -5.113 1.591 -2.060 1.00 0.00 C ATOM 218 O CYS A 16 -6.248 1.564 -1.620 1.00 0.00 O ATOM 219 CB CYS A 16 -3.160 0.546 -0.867 1.00 0.00 C ATOM 220 SG CYS A 16 -1.390 0.885 -0.734 1.00 0.00 S ATOM 0 H CYS A 16 -4.169 1.692 0.974 1.00 0.00 H new ATOM 0 HA CYS A 16 -3.284 2.590 -1.642 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.524 0.092 0.054 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.345 -0.168 -1.669 1.00 0.00 H new ATOM 225 N CYS A 17 -4.867 1.394 -3.332 1.00 0.00 N ATOM 226 CA CYS A 17 -5.990 1.127 -4.285 1.00 0.00 C ATOM 227 C CYS A 17 -6.609 -0.247 -3.996 1.00 0.00 C ATOM 228 O CYS A 17 -6.041 -1.054 -3.281 1.00 0.00 O ATOM 229 CB CYS A 17 -5.353 1.142 -5.678 1.00 0.00 C ATOM 230 SG CYS A 17 -4.693 2.791 -6.037 1.00 0.00 S ATOM 0 H CYS A 17 -3.938 1.406 -3.752 1.00 0.00 H new ATOM 0 HA CYS A 17 -6.787 1.866 -4.197 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.554 0.402 -5.730 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -6.093 0.866 -6.429 1.00 0.00 H new ATOM 235 N SER A 18 -7.768 -0.517 -4.545 1.00 0.00 N ATOM 236 CA SER A 18 -8.429 -1.840 -4.305 1.00 0.00 C ATOM 237 C SER A 18 -7.534 -2.981 -4.810 1.00 0.00 C ATOM 238 O SER A 18 -7.163 -3.026 -5.969 1.00 0.00 O ATOM 239 CB SER A 18 -9.743 -1.783 -5.091 1.00 0.00 C ATOM 240 OG SER A 18 -9.465 -1.606 -6.475 1.00 0.00 O ATOM 0 H SER A 18 -8.286 0.121 -5.149 1.00 0.00 H new ATOM 0 HA SER A 18 -8.605 -2.027 -3.246 1.00 0.00 H new ATOM 0 HB2 SER A 18 -10.310 -2.701 -4.938 1.00 0.00 H new ATOM 0 HB3 SER A 18 -10.361 -0.963 -4.726 1.00 0.00 H new ATOM 0 HG SER A 18 -8.626 -2.060 -6.701 1.00 0.00 H new ATOM 246 N GLY A 19 -7.178 -3.895 -3.941 1.00 0.00 N ATOM 247 CA GLY A 19 -6.298 -5.031 -4.354 1.00 0.00 C ATOM 248 C GLY A 19 -4.934 -4.903 -3.666 1.00 0.00 C ATOM 249 O GLY A 19 -4.359 -5.883 -3.230 1.00 0.00 O ATOM 0 H GLY A 19 -7.460 -3.903 -2.961 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.763 -5.980 -4.087 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.172 -5.031 -5.437 1.00 0.00 H new ATOM 253 N TYR A 20 -4.412 -3.703 -3.566 1.00 0.00 N ATOM 254 CA TYR A 20 -3.083 -3.511 -2.905 1.00 0.00 C ATOM 255 C TYR A 20 -3.275 -3.089 -1.442 1.00 0.00 C ATOM 256 O TYR A 20 -4.248 -2.445 -1.095 1.00 0.00 O ATOM 257 CB TYR A 20 -2.388 -2.394 -3.695 1.00 0.00 C ATOM 258 CG TYR A 20 -2.355 -2.742 -5.167 1.00 0.00 C ATOM 259 CD1 TYR A 20 -1.745 -3.928 -5.597 1.00 0.00 C ATOM 260 CD2 TYR A 20 -2.936 -1.877 -6.101 1.00 0.00 C ATOM 261 CE1 TYR A 20 -1.718 -4.246 -6.959 1.00 0.00 C ATOM 262 CE2 TYR A 20 -2.909 -2.195 -7.463 1.00 0.00 C ATOM 263 CZ TYR A 20 -2.300 -3.380 -7.893 1.00 0.00 C ATOM 264 OH TYR A 20 -2.275 -3.695 -9.236 1.00 0.00 O ATOM 0 H TYR A 20 -4.849 -2.849 -3.914 1.00 0.00 H new ATOM 0 HA TYR A 20 -2.495 -4.429 -2.902 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.915 -1.451 -3.548 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.373 -2.253 -3.324 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.296 -4.596 -4.877 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.406 -0.963 -5.770 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -1.248 -5.160 -7.290 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.358 -1.526 -8.183 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.723 -2.988 -9.746 1.00 0.00 H new ATOM 274 N ALA A 21 -2.350 -3.449 -0.585 1.00 0.00 N ATOM 275 CA ALA A 21 -2.466 -3.074 0.858 1.00 0.00 C ATOM 276 C ALA A 21 -1.131 -2.521 1.374 1.00 0.00 C ATOM 277 O ALA A 21 -0.072 -2.857 0.874 1.00 0.00 O ATOM 278 CB ALA A 21 -2.824 -4.375 1.580 1.00 0.00 C ATOM 0 H ALA A 21 -1.518 -3.988 -0.824 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.214 -2.298 1.022 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.927 -4.182 2.648 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.765 -4.761 1.189 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -2.035 -5.110 1.418 1.00 0.00 H new ATOM 284 N CYS A 22 -1.177 -1.674 2.373 1.00 0.00 N ATOM 285 CA CYS A 22 0.084 -1.091 2.930 1.00 0.00 C ATOM 286 C CYS A 22 0.819 -2.125 3.794 1.00 0.00 C ATOM 287 O CYS A 22 0.209 -2.867 4.541 1.00 0.00 O ATOM 288 CB CYS A 22 -0.367 0.094 3.785 1.00 0.00 C ATOM 289 SG CYS A 22 -0.877 1.458 2.711 1.00 0.00 S ATOM 0 H CYS A 22 -2.035 -1.361 2.828 1.00 0.00 H new ATOM 0 HA CYS A 22 0.775 -0.788 2.143 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.194 -0.204 4.430 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.445 0.415 4.437 1.00 0.00 H new ATOM 294 N ASN A 23 2.125 -2.174 3.696 1.00 0.00 N ATOM 295 CA ASN A 23 2.909 -3.158 4.509 1.00 0.00 C ATOM 296 C ASN A 23 3.694 -2.441 5.619 1.00 0.00 C ATOM 297 O ASN A 23 3.639 -1.232 5.750 1.00 0.00 O ATOM 298 CB ASN A 23 3.855 -3.846 3.511 1.00 0.00 C ATOM 299 CG ASN A 23 4.912 -2.863 2.981 1.00 0.00 C ATOM 300 OD1 ASN A 23 4.799 -1.664 3.149 1.00 0.00 O ATOM 301 ND2 ASN A 23 5.945 -3.330 2.336 1.00 0.00 N ATOM 0 H ASN A 23 2.683 -1.575 3.088 1.00 0.00 H new ATOM 0 HA ASN A 23 2.265 -3.880 5.011 1.00 0.00 H new ATOM 0 HB2 ASN A 23 4.348 -4.689 3.995 1.00 0.00 H new ATOM 0 HB3 ASN A 23 3.279 -4.249 2.678 1.00 0.00 H new ATOM 0 HD21 ASN A 23 6.653 -2.690 1.975 1.00 0.00 H new ATOM 0 HD22 ASN A 23 6.045 -4.335 2.192 1.00 0.00 H new ATOM 308 N SER A 24 4.421 -3.182 6.422 1.00 0.00 N ATOM 309 CA SER A 24 5.208 -2.549 7.528 1.00 0.00 C ATOM 310 C SER A 24 6.719 -2.609 7.244 1.00 0.00 C ATOM 311 O SER A 24 7.514 -2.096 8.009 1.00 0.00 O ATOM 312 CB SER A 24 4.869 -3.369 8.774 1.00 0.00 C ATOM 313 OG SER A 24 3.560 -3.032 9.217 1.00 0.00 O ATOM 0 H SER A 24 4.503 -4.197 6.359 1.00 0.00 H new ATOM 0 HA SER A 24 4.960 -1.494 7.643 1.00 0.00 H new ATOM 0 HB2 SER A 24 4.926 -4.434 8.549 1.00 0.00 H new ATOM 0 HB3 SER A 24 5.595 -3.170 9.563 1.00 0.00 H new ATOM 0 HG SER A 24 3.339 -3.557 10.014 1.00 0.00 H new ATOM 319 N ARG A 25 7.126 -3.226 6.157 1.00 0.00 N ATOM 320 CA ARG A 25 8.587 -3.308 5.841 1.00 0.00 C ATOM 321 C ARG A 25 9.044 -2.044 5.099 1.00 0.00 C ATOM 322 O ARG A 25 9.985 -1.387 5.502 1.00 0.00 O ATOM 323 CB ARG A 25 8.738 -4.545 4.949 1.00 0.00 C ATOM 324 CG ARG A 25 10.032 -5.281 5.310 1.00 0.00 C ATOM 325 CD ARG A 25 10.168 -6.541 4.447 1.00 0.00 C ATOM 326 NE ARG A 25 10.915 -7.511 5.298 1.00 0.00 N ATOM 327 CZ ARG A 25 10.309 -8.565 5.776 1.00 0.00 C ATOM 328 NH1 ARG A 25 10.222 -9.652 5.056 1.00 0.00 N ATOM 329 NH2 ARG A 25 9.792 -8.531 6.976 1.00 0.00 N ATOM 0 H ARG A 25 6.510 -3.674 5.478 1.00 0.00 H new ATOM 0 HA ARG A 25 9.198 -3.383 6.741 1.00 0.00 H new ATOM 0 HB2 ARG A 25 7.882 -5.207 5.080 1.00 0.00 H new ATOM 0 HB3 ARG A 25 8.756 -4.250 3.900 1.00 0.00 H new ATOM 0 HG2 ARG A 25 10.890 -4.627 5.153 1.00 0.00 H new ATOM 0 HG3 ARG A 25 10.026 -5.551 6.366 1.00 0.00 H new ATOM 0 HD2 ARG A 25 9.191 -6.934 4.165 1.00 0.00 H new ATOM 0 HD3 ARG A 25 10.706 -6.330 3.523 1.00 0.00 H new ATOM 0 HE ARG A 25 11.900 -7.351 5.507 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.627 -9.678 4.120 1.00 0.00 H new ATOM 0 HH12 ARG A 25 9.749 -10.475 5.430 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.862 -7.682 7.538 1.00 0.00 H new ATOM 0 HH22 ARG A 25 9.318 -9.353 7.351 1.00 0.00 H new ATOM 343 N ASP A 26 8.380 -1.701 4.023 1.00 0.00 N ATOM 344 CA ASP A 26 8.764 -0.479 3.251 1.00 0.00 C ATOM 345 C ASP A 26 7.758 0.660 3.494 1.00 0.00 C ATOM 346 O ASP A 26 7.908 1.744 2.960 1.00 0.00 O ATOM 347 CB ASP A 26 8.735 -0.916 1.783 1.00 0.00 C ATOM 348 CG ASP A 26 9.809 -0.160 0.996 1.00 0.00 C ATOM 349 OD1 ASP A 26 9.574 0.990 0.664 1.00 0.00 O ATOM 350 OD2 ASP A 26 10.846 -0.746 0.737 1.00 0.00 O ATOM 0 H ASP A 26 7.585 -2.217 3.645 1.00 0.00 H new ATOM 0 HA ASP A 26 9.741 -0.098 3.550 1.00 0.00 H new ATOM 0 HB2 ASP A 26 8.906 -1.990 1.710 1.00 0.00 H new ATOM 0 HB3 ASP A 26 7.752 -0.720 1.355 1.00 0.00 H new ATOM 355 N LYS A 27 6.737 0.424 4.293 1.00 0.00 N ATOM 356 CA LYS A 27 5.718 1.486 4.577 1.00 0.00 C ATOM 357 C LYS A 27 5.141 2.053 3.269 1.00 0.00 C ATOM 358 O LYS A 27 4.935 3.246 3.135 1.00 0.00 O ATOM 359 CB LYS A 27 6.471 2.567 5.366 1.00 0.00 C ATOM 360 CG LYS A 27 6.257 2.349 6.866 1.00 0.00 C ATOM 361 CD LYS A 27 7.559 2.638 7.619 1.00 0.00 C ATOM 362 CE LYS A 27 7.238 3.284 8.971 1.00 0.00 C ATOM 363 NZ LYS A 27 8.288 2.782 9.902 1.00 0.00 N ATOM 0 H LYS A 27 6.568 -0.466 4.762 1.00 0.00 H new ATOM 0 HA LYS A 27 4.869 1.097 5.139 1.00 0.00 H new ATOM 0 HB2 LYS A 27 7.535 2.529 5.131 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.116 3.556 5.077 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.463 3.002 7.229 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.937 1.324 7.053 1.00 0.00 H new ATOM 0 HD2 LYS A 27 8.117 1.714 7.769 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.193 3.300 7.029 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.259 4.372 8.903 1.00 0.00 H new ATOM 0 HE3 LYS A 27 6.242 3.006 9.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.133 3.183 10.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.240 1.744 9.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 9.226 3.068 9.555 1.00 0.00 H new ATOM 377 N TRP A 28 4.873 1.202 2.307 1.00 0.00 N ATOM 378 CA TRP A 28 4.302 1.685 1.011 1.00 0.00 C ATOM 379 C TRP A 28 3.214 0.727 0.506 1.00 0.00 C ATOM 380 O TRP A 28 2.778 -0.162 1.215 1.00 0.00 O ATOM 381 CB TRP A 28 5.493 1.768 0.034 1.00 0.00 C ATOM 382 CG TRP A 28 6.034 0.408 -0.332 1.00 0.00 C ATOM 383 CD1 TRP A 28 5.594 -0.787 0.138 1.00 0.00 C ATOM 384 CD2 TRP A 28 7.123 0.101 -1.249 1.00 0.00 C ATOM 385 NE1 TRP A 28 6.342 -1.799 -0.437 1.00 0.00 N ATOM 386 CE2 TRP A 28 7.298 -1.301 -1.297 1.00 0.00 C ATOM 387 CE3 TRP A 28 7.969 0.902 -2.038 1.00 0.00 C ATOM 388 CZ2 TRP A 28 8.278 -1.889 -2.099 1.00 0.00 C ATOM 389 CZ3 TRP A 28 8.956 0.314 -2.845 1.00 0.00 C ATOM 390 CH2 TRP A 28 9.109 -1.079 -2.876 1.00 0.00 C ATOM 0 H TRP A 28 5.025 0.195 2.364 1.00 0.00 H new ATOM 0 HA TRP A 28 3.818 2.656 1.116 1.00 0.00 H new ATOM 0 HB2 TRP A 28 5.180 2.287 -0.872 1.00 0.00 H new ATOM 0 HB3 TRP A 28 6.288 2.363 0.484 1.00 0.00 H new ATOM 0 HD1 TRP A 28 4.790 -0.925 0.846 1.00 0.00 H new ATOM 0 HE1 TRP A 28 6.203 -2.792 -0.248 1.00 0.00 H new ATOM 0 HE3 TRP A 28 7.858 1.976 -2.023 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 8.393 -2.963 -2.118 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 9.601 0.939 -3.445 1.00 0.00 H new ATOM 0 HH2 TRP A 28 9.869 -1.526 -3.500 1.00 0.00 H new ATOM 401 N CYS A 29 2.764 0.911 -0.709 1.00 0.00 N ATOM 402 CA CYS A 29 1.698 0.021 -1.256 1.00 0.00 C ATOM 403 C CYS A 29 2.294 -1.313 -1.718 1.00 0.00 C ATOM 404 O CYS A 29 3.263 -1.352 -2.453 1.00 0.00 O ATOM 405 CB CYS A 29 1.104 0.784 -2.441 1.00 0.00 C ATOM 406 SG CYS A 29 -0.662 0.417 -2.559 1.00 0.00 S ATOM 0 H CYS A 29 3.089 1.639 -1.345 1.00 0.00 H new ATOM 0 HA CYS A 29 0.943 -0.216 -0.506 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.257 1.856 -2.313 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.610 0.498 -3.363 1.00 0.00 H new ATOM 411 N LYS A 30 1.714 -2.404 -1.288 1.00 0.00 N ATOM 412 CA LYS A 30 2.227 -3.748 -1.690 1.00 0.00 C ATOM 413 C LYS A 30 1.054 -4.695 -1.969 1.00 0.00 C ATOM 414 O LYS A 30 0.103 -4.753 -1.213 1.00 0.00 O ATOM 415 CB LYS A 30 3.041 -4.238 -0.490 1.00 0.00 C ATOM 416 CG LYS A 30 3.688 -5.586 -0.822 1.00 0.00 C ATOM 417 CD LYS A 30 4.694 -5.958 0.271 1.00 0.00 C ATOM 418 CE LYS A 30 6.120 -5.791 -0.264 1.00 0.00 C ATOM 419 NZ LYS A 30 6.640 -7.179 -0.428 1.00 0.00 N ATOM 0 H LYS A 30 0.902 -2.421 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 30 2.828 -3.708 -2.598 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.809 -3.507 -0.236 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.396 -4.338 0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 30 2.922 -6.358 -0.903 1.00 0.00 H new ATOM 0 HG3 LYS A 30 4.190 -5.532 -1.788 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.547 -5.325 1.146 1.00 0.00 H new ATOM 0 HD3 LYS A 30 4.533 -6.987 0.592 1.00 0.00 H new ATOM 0 HE2 LYS A 30 6.125 -5.254 -1.213 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.736 -5.219 0.429 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 7.614 -7.144 -0.792 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.631 -7.664 0.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.038 -7.698 -1.099 1.00 0.00 H new ATOM 433 N VAL A 31 1.117 -5.437 -3.046 1.00 0.00 N ATOM 434 CA VAL A 31 0.004 -6.384 -3.374 1.00 0.00 C ATOM 435 C VAL A 31 -0.089 -7.490 -2.309 1.00 0.00 C ATOM 436 O VAL A 31 0.904 -7.903 -1.738 1.00 0.00 O ATOM 437 CB VAL A 31 0.350 -6.964 -4.756 1.00 0.00 C ATOM 438 CG1 VAL A 31 1.712 -7.670 -4.716 1.00 0.00 C ATOM 439 CG2 VAL A 31 -0.731 -7.966 -5.174 1.00 0.00 C ATOM 0 H VAL A 31 1.889 -5.429 -3.712 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.967 -5.888 -3.388 1.00 0.00 H new ATOM 0 HB VAL A 31 0.398 -6.148 -5.477 1.00 0.00 H new ATOM 0 HG11 VAL A 31 1.941 -8.075 -5.702 1.00 0.00 H new ATOM 0 HG12 VAL A 31 2.484 -6.956 -4.428 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.680 -8.482 -3.989 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -0.487 -8.377 -6.153 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.781 -8.773 -4.443 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -1.696 -7.461 -5.223 1.00 0.00 H new