USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 170 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 8 CYS SG : rot 170:sc= -0.793 USER MOD Set 1.2: A 10 CYS SG : rot -102:sc= -0.772 USER MOD Single : A 1 LYS N :NH3+ -150:sc= -0.114 (180deg=-0.516) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ -147:sc= -0.21 (180deg=-0.397) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HE2:sc= -0.591 K(o=-0.59,f=-1.6) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.639 -3.961 3.951 1.00 0.00 N ATOM 2 CA LYS A 1 11.036 -3.458 2.610 1.00 0.00 C ATOM 3 C LYS A 1 9.917 -3.658 1.593 1.00 0.00 C ATOM 4 O LYS A 1 9.988 -4.547 0.743 1.00 0.00 O ATOM 5 CB LYS A 1 12.296 -4.203 2.165 1.00 0.00 C ATOM 6 CG LYS A 1 13.375 -4.269 3.234 1.00 0.00 C ATOM 7 CD LYS A 1 13.760 -2.882 3.724 1.00 0.00 C ATOM 8 CE LYS A 1 14.962 -2.934 4.654 1.00 0.00 C ATOM 9 NZ LYS A 1 14.901 -1.877 5.700 1.00 0.00 N ATOM 0 H1 LYS A 1 11.121 -3.406 4.687 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.610 -3.868 4.066 1.00 0.00 H new ATOM 0 H3 LYS A 1 10.908 -4.962 4.040 1.00 0.00 H new ATOM 0 HA LYS A 1 11.234 -2.388 2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.024 -5.217 1.873 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.703 -3.714 1.280 1.00 0.00 H new ATOM 0 HG2 LYS A 1 13.021 -4.867 4.074 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.255 -4.772 2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 1 13.986 -2.243 2.870 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.915 -2.431 4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.010 -3.913 5.130 1.00 0.00 H new ATOM 0 HE3 LYS A 1 15.876 -2.817 4.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 15.738 -1.947 6.313 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 14.880 -0.941 5.247 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 14.042 -2.004 6.272 1.00 0.00 H new ATOM 25 N VAL A 2 8.885 -2.826 1.686 1.00 0.00 N ATOM 26 CA VAL A 2 7.750 -2.911 0.775 1.00 0.00 C ATOM 27 C VAL A 2 7.770 -1.775 -0.238 1.00 0.00 C ATOM 28 O VAL A 2 8.376 -0.730 -0.002 1.00 0.00 O ATOM 29 CB VAL A 2 6.409 -2.863 1.536 1.00 0.00 C ATOM 30 CG1 VAL A 2 6.251 -1.534 2.264 1.00 0.00 C ATOM 31 CG2 VAL A 2 5.243 -3.093 0.582 1.00 0.00 C ATOM 0 H VAL A 2 8.811 -2.085 2.383 1.00 0.00 H new ATOM 0 HA VAL A 2 7.839 -3.866 0.258 1.00 0.00 H new ATOM 0 HB VAL A 2 6.408 -3.661 2.278 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.299 -1.521 2.794 1.00 0.00 H new ATOM 0 HG12 VAL A 2 7.066 -1.411 2.978 1.00 0.00 H new ATOM 0 HG13 VAL A 2 6.275 -0.718 1.541 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.306 -3.056 1.137 1.00 0.00 H new ATOM 0 HG22 VAL A 2 5.242 -2.318 -0.185 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.346 -4.070 0.110 1.00 0.00 H new ATOM 41 N GLY A 3 7.084 -1.978 -1.355 1.00 0.00 N ATOM 42 CA GLY A 3 7.016 -0.951 -2.371 1.00 0.00 C ATOM 43 C GLY A 3 6.052 0.147 -1.978 1.00 0.00 C ATOM 44 O GLY A 3 4.895 0.136 -2.386 1.00 0.00 O ATOM 0 H GLY A 3 6.575 -2.834 -1.574 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.008 -0.528 -2.530 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.702 -1.392 -3.317 1.00 0.00 H new ATOM 48 N ARG A 4 6.531 1.082 -1.156 1.00 0.00 N ATOM 49 CA ARG A 4 5.713 2.197 -0.667 1.00 0.00 C ATOM 50 C ARG A 4 4.746 2.729 -1.727 1.00 0.00 C ATOM 51 O ARG A 4 3.674 3.233 -1.394 1.00 0.00 O ATOM 52 CB ARG A 4 6.588 3.343 -0.144 1.00 0.00 C ATOM 53 CG ARG A 4 7.977 3.417 -0.759 1.00 0.00 C ATOM 54 CD ARG A 4 9.001 3.884 0.257 1.00 0.00 C ATOM 55 NE ARG A 4 10.325 3.323 0.001 1.00 0.00 N ATOM 56 CZ ARG A 4 11.109 3.700 -1.005 1.00 0.00 C ATOM 57 NH1 ARG A 4 10.708 4.643 -1.850 1.00 0.00 N ATOM 58 NH2 ARG A 4 12.298 3.135 -1.168 1.00 0.00 N ATOM 0 H ARG A 4 7.491 1.090 -0.811 1.00 0.00 H new ATOM 0 HA ARG A 4 5.118 1.796 0.154 1.00 0.00 H new ATOM 0 HB2 ARG A 4 6.074 4.287 -0.327 1.00 0.00 H new ATOM 0 HB3 ARG A 4 6.689 3.240 0.936 1.00 0.00 H new ATOM 0 HG2 ARG A 4 8.261 2.437 -1.142 1.00 0.00 H new ATOM 0 HG3 ARG A 4 7.966 4.100 -1.609 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.059 4.972 0.238 1.00 0.00 H new ATOM 0 HD3 ARG A 4 8.674 3.599 1.257 1.00 0.00 H new ATOM 0 HE ARG A 4 10.669 2.599 0.631 1.00 0.00 H new ATOM 0 HH11 ARG A 4 9.795 5.082 -1.729 1.00 0.00 H new ATOM 0 HH12 ARG A 4 11.313 4.929 -2.620 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.611 2.411 -0.522 1.00 0.00 H new ATOM 0 HH22 ARG A 4 12.899 3.425 -1.940 1.00 0.00 H new ATOM 72 N ASN A 5 5.121 2.616 -2.998 1.00 0.00 N ATOM 73 CA ASN A 5 4.268 3.090 -4.086 1.00 0.00 C ATOM 74 C ASN A 5 3.031 2.202 -4.262 1.00 0.00 C ATOM 75 O ASN A 5 2.202 2.451 -5.138 1.00 0.00 O ATOM 76 CB ASN A 5 5.060 3.140 -5.395 1.00 0.00 C ATOM 77 CG ASN A 5 4.563 4.226 -6.329 1.00 0.00 C ATOM 78 OD1 ASN A 5 4.436 5.386 -5.940 1.00 0.00 O ATOM 79 ND2 ASN A 5 4.277 3.852 -7.571 1.00 0.00 N ATOM 0 H ASN A 5 6.004 2.203 -3.300 1.00 0.00 H new ATOM 0 HA ASN A 5 3.929 4.093 -3.826 1.00 0.00 H new ATOM 0 HB2 ASN A 5 6.114 3.309 -5.173 1.00 0.00 H new ATOM 0 HB3 ASN A 5 4.991 2.174 -5.896 1.00 0.00 H new ATOM 0 HD21 ASN A 5 3.937 4.538 -8.245 1.00 0.00 H new ATOM 0 HD22 ASN A 5 4.397 2.879 -7.851 1.00 0.00 H new ATOM 86 N ASP A 6 2.912 1.168 -3.430 1.00 0.00 N ATOM 87 CA ASP A 6 1.784 0.249 -3.497 1.00 0.00 C ATOM 88 C ASP A 6 0.856 0.452 -2.300 1.00 0.00 C ATOM 89 O ASP A 6 1.311 0.755 -1.198 1.00 0.00 O ATOM 90 CB ASP A 6 2.291 -1.199 -3.525 1.00 0.00 C ATOM 91 CG ASP A 6 1.172 -2.220 -3.446 1.00 0.00 C ATOM 92 OD1 ASP A 6 0.736 -2.537 -2.320 1.00 0.00 O ATOM 93 OD2 ASP A 6 0.733 -2.704 -4.511 1.00 0.00 O ATOM 0 H ASP A 6 3.589 0.948 -2.699 1.00 0.00 H new ATOM 0 HA ASP A 6 1.224 0.451 -4.410 1.00 0.00 H new ATOM 0 HB2 ASP A 6 2.860 -1.361 -4.441 1.00 0.00 H new ATOM 0 HB3 ASP A 6 2.977 -1.354 -2.692 1.00 0.00 H new ATOM 98 N PRO A 7 -0.462 0.279 -2.500 1.00 0.00 N ATOM 99 CA PRO A 7 -1.454 0.438 -1.436 1.00 0.00 C ATOM 100 C PRO A 7 -1.019 -0.233 -0.135 1.00 0.00 C ATOM 101 O PRO A 7 -0.733 -1.430 -0.109 1.00 0.00 O ATOM 102 CB PRO A 7 -2.713 -0.246 -2.002 1.00 0.00 C ATOM 103 CG PRO A 7 -2.303 -0.851 -3.310 1.00 0.00 C ATOM 104 CD PRO A 7 -1.096 -0.087 -3.768 1.00 0.00 C ATOM 0 HA PRO A 7 -1.608 1.486 -1.180 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -3.083 -1.010 -1.318 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -3.519 0.474 -2.141 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -2.072 -1.910 -3.193 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -3.109 -0.780 -4.041 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -0.440 -0.696 -4.390 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -1.368 0.790 -4.355 1.00 0.00 H new ATOM 112 N CYS A 8 -0.967 0.552 0.940 1.00 0.00 N ATOM 113 CA CYS A 8 -0.565 0.051 2.254 1.00 0.00 C ATOM 114 C CYS A 8 -1.172 -1.325 2.539 1.00 0.00 C ATOM 115 O CYS A 8 -2.354 -1.554 2.282 1.00 0.00 O ATOM 116 CB CYS A 8 -0.990 1.041 3.344 1.00 0.00 C ATOM 117 SG CYS A 8 -0.295 0.693 4.976 1.00 0.00 S ATOM 0 H CYS A 8 -1.200 1.545 0.926 1.00 0.00 H new ATOM 0 HA CYS A 8 0.520 -0.051 2.255 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -0.693 2.045 3.042 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.078 1.038 3.417 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.535 1.692 5.772 1.00 0.00 H new ATOM 123 N PRO A 9 -0.367 -2.265 3.071 1.00 0.00 N ATOM 124 CA PRO A 9 -0.832 -3.620 3.384 1.00 0.00 C ATOM 125 C PRO A 9 -2.062 -3.621 4.287 1.00 0.00 C ATOM 126 O PRO A 9 -2.814 -4.596 4.322 1.00 0.00 O ATOM 127 CB PRO A 9 0.363 -4.266 4.102 1.00 0.00 C ATOM 128 CG PRO A 9 1.275 -3.139 4.454 1.00 0.00 C ATOM 129 CD PRO A 9 1.052 -2.087 3.409 1.00 0.00 C ATOM 0 HA PRO A 9 -1.139 -4.155 2.485 1.00 0.00 H new ATOM 0 HB2 PRO A 9 0.041 -4.803 4.994 1.00 0.00 H new ATOM 0 HB3 PRO A 9 0.863 -4.989 3.458 1.00 0.00 H new ATOM 0 HG2 PRO A 9 1.053 -2.754 5.449 1.00 0.00 H new ATOM 0 HG3 PRO A 9 2.315 -3.466 4.463 1.00 0.00 H new ATOM 0 HD2 PRO A 9 1.255 -1.087 3.791 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.696 -2.234 2.542 1.00 0.00 H new ATOM 137 N CYS A 10 -2.263 -2.528 5.016 1.00 0.00 N ATOM 138 CA CYS A 10 -3.405 -2.412 5.916 1.00 0.00 C ATOM 139 C CYS A 10 -4.718 -2.575 5.154 1.00 0.00 C ATOM 140 O CYS A 10 -5.699 -3.089 5.691 1.00 0.00 O ATOM 141 CB CYS A 10 -3.382 -1.061 6.634 1.00 0.00 C ATOM 142 SG CYS A 10 -3.587 0.362 5.539 1.00 0.00 S ATOM 0 H CYS A 10 -1.652 -1.712 5.001 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.334 -3.209 6.656 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -4.174 -1.046 7.383 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.437 -0.962 7.168 1.00 0.00 H new ATOM 0 HG CYS A 10 -2.430 0.915 5.325 1.00 0.00 H new ATOM 148 N GLY A 11 -4.725 -2.135 3.900 1.00 0.00 N ATOM 149 CA GLY A 11 -5.920 -2.242 3.082 1.00 0.00 C ATOM 150 C GLY A 11 -6.914 -1.130 3.355 1.00 0.00 C ATOM 151 O GLY A 11 -8.124 -1.352 3.335 1.00 0.00 O ATOM 0 H GLY A 11 -3.925 -1.706 3.435 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -5.638 -2.222 2.029 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.397 -3.204 3.266 1.00 0.00 H new ATOM 155 N SER A 12 -6.402 0.071 3.608 1.00 0.00 N ATOM 156 CA SER A 12 -7.255 1.220 3.885 1.00 0.00 C ATOM 157 C SER A 12 -7.607 1.961 2.598 1.00 0.00 C ATOM 158 O SER A 12 -8.759 2.335 2.381 1.00 0.00 O ATOM 159 CB SER A 12 -6.563 2.172 4.862 1.00 0.00 C ATOM 160 OG SER A 12 -7.511 2.917 5.607 1.00 0.00 O ATOM 0 H SER A 12 -5.402 0.273 3.627 1.00 0.00 H new ATOM 0 HA SER A 12 -8.178 0.855 4.336 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.928 1.603 5.541 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.912 2.852 4.312 1.00 0.00 H new ATOM 0 HG SER A 12 -7.043 3.516 6.225 1.00 0.00 H new ATOM 166 N GLY A 13 -6.606 2.169 1.748 1.00 0.00 N ATOM 167 CA GLY A 13 -6.833 2.865 0.494 1.00 0.00 C ATOM 168 C GLY A 13 -5.637 3.694 0.066 1.00 0.00 C ATOM 169 O GLY A 13 -5.431 3.930 -1.125 1.00 0.00 O ATOM 0 H GLY A 13 -5.644 1.869 1.904 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -7.065 2.138 -0.285 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -7.703 3.513 0.594 1.00 0.00 H new ATOM 173 N LYS A 14 -4.847 4.137 1.038 1.00 0.00 N ATOM 174 CA LYS A 14 -3.666 4.945 0.756 1.00 0.00 C ATOM 175 C LYS A 14 -2.415 4.075 0.696 1.00 0.00 C ATOM 176 O LYS A 14 -2.346 3.025 1.335 1.00 0.00 O ATOM 177 CB LYS A 14 -3.496 6.027 1.823 1.00 0.00 C ATOM 178 CG LYS A 14 -4.728 6.897 2.010 1.00 0.00 C ATOM 179 CD LYS A 14 -4.356 8.352 2.244 1.00 0.00 C ATOM 180 CE LYS A 14 -4.499 9.175 0.975 1.00 0.00 C ATOM 181 NZ LYS A 14 -3.527 8.756 -0.073 1.00 0.00 N ATOM 0 H LYS A 14 -5.003 3.950 2.029 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.805 5.420 -0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.249 5.553 2.773 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.651 6.661 1.554 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.365 6.821 1.129 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -5.309 6.529 2.856 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.992 8.770 3.024 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.329 8.413 2.604 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -5.514 9.074 0.590 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.350 10.229 1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.245 9.584 -0.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.686 8.342 0.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -3.970 8.049 -0.694 1.00 0.00 H new ATOM 195 N LYS A 15 -1.428 4.519 -0.075 1.00 0.00 N ATOM 196 CA LYS A 15 -0.179 3.781 -0.216 1.00 0.00 C ATOM 197 C LYS A 15 0.649 3.870 1.061 1.00 0.00 C ATOM 198 O LYS A 15 0.375 4.694 1.934 1.00 0.00 O ATOM 199 CB LYS A 15 0.626 4.319 -1.400 1.00 0.00 C ATOM 200 CG LYS A 15 -0.112 4.229 -2.727 1.00 0.00 C ATOM 201 CD LYS A 15 -0.385 5.606 -3.311 1.00 0.00 C ATOM 202 CE LYS A 15 -1.786 6.088 -2.971 1.00 0.00 C ATOM 203 NZ LYS A 15 -2.363 6.930 -4.055 1.00 0.00 N ATOM 0 H LYS A 15 -1.469 5.386 -0.611 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.422 2.734 -0.399 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.887 5.360 -1.209 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.561 3.764 -1.475 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.478 3.644 -3.433 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.055 3.700 -2.585 1.00 0.00 H new ATOM 0 HD2 LYS A 15 0.348 6.316 -2.929 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.263 5.574 -4.394 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.433 5.228 -2.796 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -1.758 6.660 -2.043 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.319 7.238 -3.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -1.760 7.764 -4.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -2.414 6.377 -4.934 1.00 0.00 H new ATOM 217 N TYR A 16 1.662 3.014 1.167 1.00 0.00 N ATOM 218 CA TYR A 16 2.533 2.990 2.338 1.00 0.00 C ATOM 219 C TYR A 16 3.009 4.395 2.702 1.00 0.00 C ATOM 220 O TYR A 16 2.640 4.936 3.744 1.00 0.00 O ATOM 221 CB TYR A 16 3.738 2.089 2.071 1.00 0.00 C ATOM 222 CG TYR A 16 4.156 1.248 3.256 1.00 0.00 C ATOM 223 CD1 TYR A 16 3.212 0.643 4.076 1.00 0.00 C ATOM 224 CD2 TYR A 16 5.501 1.061 3.553 1.00 0.00 C ATOM 225 CE1 TYR A 16 3.595 -0.125 5.160 1.00 0.00 C ATOM 226 CE2 TYR A 16 5.892 0.295 4.635 1.00 0.00 C ATOM 227 CZ TYR A 16 4.936 -0.295 5.435 1.00 0.00 C ATOM 228 OH TYR A 16 5.322 -1.059 6.513 1.00 0.00 O ATOM 0 H TYR A 16 1.900 2.326 0.453 1.00 0.00 H new ATOM 0 HA TYR A 16 1.961 2.596 3.178 1.00 0.00 H new ATOM 0 HB2 TYR A 16 3.506 1.429 1.235 1.00 0.00 H new ATOM 0 HB3 TYR A 16 4.580 2.709 1.764 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.161 0.775 3.863 1.00 0.00 H new ATOM 0 HD2 TYR A 16 6.252 1.521 2.929 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.849 -0.589 5.788 1.00 0.00 H new ATOM 0 HE2 TYR A 16 6.941 0.159 4.853 1.00 0.00 H new ATOM 0 HH TYR A 16 6.300 -1.079 6.566 1.00 0.00 H new ATOM 238 N LYS A 17 3.832 4.980 1.836 1.00 0.00 N ATOM 239 CA LYS A 17 4.362 6.321 2.064 1.00 0.00 C ATOM 240 C LYS A 17 3.243 7.325 2.333 1.00 0.00 C ATOM 241 O LYS A 17 3.471 8.370 2.942 1.00 0.00 O ATOM 242 CB LYS A 17 5.188 6.774 0.859 1.00 0.00 C ATOM 243 CG LYS A 17 4.392 6.839 -0.435 1.00 0.00 C ATOM 244 CD LYS A 17 4.402 8.239 -1.030 1.00 0.00 C ATOM 245 CE LYS A 17 4.107 8.214 -2.521 1.00 0.00 C ATOM 246 NZ LYS A 17 5.348 8.341 -3.335 1.00 0.00 N ATOM 0 H LYS A 17 4.147 4.546 0.968 1.00 0.00 H new ATOM 0 HA LYS A 17 5.001 6.281 2.946 1.00 0.00 H new ATOM 0 HB2 LYS A 17 5.609 7.758 1.067 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.026 6.090 0.726 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.809 6.134 -1.155 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.364 6.531 -0.246 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.661 8.856 -0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.374 8.701 -0.858 1.00 0.00 H new ATOM 0 HE2 LYS A 17 3.600 7.283 -2.775 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.425 9.027 -2.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 5.104 8.320 -4.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 5.819 9.241 -3.112 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 5.989 7.551 -3.117 1.00 0.00 H new ATOM 260 N GLN A 18 2.038 7.006 1.874 1.00 0.00 N ATOM 261 CA GLN A 18 0.889 7.885 2.064 1.00 0.00 C ATOM 262 C GLN A 18 0.052 7.462 3.267 1.00 0.00 C ATOM 263 O GLN A 18 -1.044 7.982 3.476 1.00 0.00 O ATOM 264 CB GLN A 18 0.006 7.874 0.819 1.00 0.00 C ATOM 265 CG GLN A 18 0.779 8.029 -0.481 1.00 0.00 C ATOM 266 CD GLN A 18 0.587 9.394 -1.114 1.00 0.00 C ATOM 267 OE1 GLN A 18 1.465 10.253 -1.044 1.00 0.00 O ATOM 268 NE2 GLN A 18 -0.570 9.600 -1.736 1.00 0.00 N ATOM 0 H GLN A 18 1.831 6.145 1.368 1.00 0.00 H new ATOM 0 HA GLN A 18 1.274 8.889 2.242 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.553 6.939 0.789 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -0.724 8.680 0.895 1.00 0.00 H new ATOM 0 HG2 GLN A 18 1.840 7.867 -0.290 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.460 7.259 -1.183 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.270 8.859 -1.770 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -0.758 10.499 -2.180 1.00 0.00 H new ATOM 277 N CYS A 19 0.553 6.512 4.049 1.00 0.00 N ATOM 278 CA CYS A 19 -0.188 6.034 5.206 1.00 0.00 C ATOM 279 C CYS A 19 0.745 5.552 6.317 1.00 0.00 C ATOM 280 O CYS A 19 0.847 6.186 7.367 1.00 0.00 O ATOM 281 CB CYS A 19 -1.134 4.912 4.779 1.00 0.00 C ATOM 282 SG CYS A 19 -2.644 4.800 5.769 1.00 0.00 S ATOM 0 H CYS A 19 1.458 6.064 3.904 1.00 0.00 H new ATOM 0 HA CYS A 19 -0.766 6.866 5.608 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -1.408 5.060 3.734 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -0.603 3.962 4.838 1.00 0.00 H new ATOM 0 HG CYS A 19 -3.380 3.823 5.329 1.00 0.00 H new ATOM 288 N HIS A 20 1.416 4.428 6.086 1.00 0.00 N ATOM 289 CA HIS A 20 2.328 3.870 7.081 1.00 0.00 C ATOM 290 C HIS A 20 3.776 4.243 6.776 1.00 0.00 C ATOM 291 O HIS A 20 4.485 4.769 7.634 1.00 0.00 O ATOM 292 CB HIS A 20 2.183 2.349 7.141 1.00 0.00 C ATOM 293 CG HIS A 20 1.141 1.888 8.110 1.00 0.00 C ATOM 294 ND1 HIS A 20 0.527 0.656 8.030 1.00 0.00 N ATOM 295 CD2 HIS A 20 0.604 2.504 9.189 1.00 0.00 C ATOM 296 CE1 HIS A 20 -0.344 0.534 9.016 1.00 0.00 C ATOM 297 NE2 HIS A 20 -0.315 1.642 9.734 1.00 0.00 N ATOM 0 H HIS A 20 1.347 3.887 5.224 1.00 0.00 H new ATOM 0 HA HIS A 20 2.064 4.294 8.050 1.00 0.00 H new ATOM 0 HB2 HIS A 20 1.935 1.976 6.147 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.143 1.911 7.415 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.716 -0.051 7.320 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.852 3.490 9.553 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.972 -0.325 9.203 1.00 0.00 H new ATOM 306 N GLY A 21 4.211 3.961 5.550 1.00 0.00 N ATOM 307 CA GLY A 21 5.574 4.268 5.150 1.00 0.00 C ATOM 308 C GLY A 21 6.015 5.662 5.564 1.00 0.00 C ATOM 309 O GLY A 21 7.201 5.904 5.782 1.00 0.00 O ATOM 0 H GLY A 21 3.642 3.524 4.825 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.250 3.534 5.589 1.00 0.00 H new ATOM 0 HA3 GLY A 21 5.659 4.172 4.068 1.00 0.00 H new ATOM 313 N ARG A 22 5.057 6.578 5.672 1.00 0.00 N ATOM 314 CA ARG A 22 5.354 7.952 6.063 1.00 0.00 C ATOM 315 C ARG A 22 6.042 7.994 7.424 1.00 0.00 C ATOM 316 O ARG A 22 5.392 7.627 8.426 1.00 0.00 O ATOM 317 CB ARG A 22 4.071 8.784 6.102 1.00 0.00 C ATOM 318 CG ARG A 22 3.001 8.210 7.016 1.00 0.00 C ATOM 319 CD ARG A 22 1.626 8.765 6.679 1.00 0.00 C ATOM 320 NE ARG A 22 1.636 10.222 6.570 1.00 0.00 N ATOM 321 CZ ARG A 22 0.698 10.925 5.939 1.00 0.00 C ATOM 322 NH1 ARG A 22 -0.327 10.310 5.361 1.00 0.00 N ATOM 323 NH2 ARG A 22 0.784 12.248 5.886 1.00 0.00 N ATOM 324 OXT ARG A 22 7.224 8.393 7.477 1.00 0.00 O ATOM 0 H ARG A 22 4.070 6.394 5.494 1.00 0.00 H new ATOM 0 HA ARG A 22 6.030 8.375 5.320 1.00 0.00 H new ATOM 0 HB2 ARG A 22 4.313 9.795 6.430 1.00 0.00 H new ATOM 0 HB3 ARG A 22 3.669 8.864 5.092 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.988 7.124 6.926 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.244 8.441 8.053 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.281 8.333 5.739 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.915 8.464 7.448 1.00 0.00 H new ATOM 0 HE ARG A 22 2.407 10.730 7.003 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -0.399 9.293 5.399 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -1.042 10.854 4.879 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.569 12.726 6.329 1.00 0.00 H new ATOM 0 HH22 ARG A 22 0.065 12.787 5.403 1.00 0.00 H new TER 338 ARG A 22