USER MOD reduce.3.24.130724 H: found=0, std=0, add=222, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 223 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 5 THR OG1 : rot 180:sc= -0.272 USER MOD Single : A 7 LYS NZ :NH3+ -157:sc= -0.087 (180deg=-0.477) USER MOD Single : A 15 LYS NZ :NH3+ 131:sc= 1.33 (180deg=0.672) USER MOD Single : A 17 THR OG1 : rot -34:sc= 0.114 USER MOD Single : A 19 CYS SG : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0472) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0.0896 K(o=0.09,f=-3.5!) USER MOD Single : A 28 LYS NZ :NH3+ 157:sc= -0.098 (180deg=-0.644) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -0.196 K(o=-0.2,f=-0.92) USER MOD ----------------------------------------------------------------- ATOM 24 N CYS A 3 -6.433 -2.621 -4.007 1.00 0.70 N ATOM 25 CA CYS A 3 -6.411 -2.682 -2.557 1.00 0.56 C ATOM 26 C CYS A 3 -7.790 -2.801 -1.945 1.00 0.61 C ATOM 27 O CYS A 3 -8.813 -2.478 -2.552 1.00 0.78 O ATOM 28 CB CYS A 3 -5.716 -1.454 -1.988 1.00 0.61 C ATOM 29 SG CYS A 3 -5.741 -1.316 -0.182 1.00 1.11 S ATOM 0 HA CYS A 3 -5.860 -3.586 -2.298 1.00 0.56 H new ATOM 0 HB2 CYS A 3 -4.678 -1.458 -2.321 1.00 0.61 H new ATOM 0 HB3 CYS A 3 -6.183 -0.564 -2.410 1.00 0.61 H new ATOM 34 N ARG A 4 -7.764 -3.321 -0.740 1.00 0.59 N ATOM 35 CA ARG A 4 -8.902 -3.409 0.130 1.00 0.69 C ATOM 36 C ARG A 4 -8.544 -2.844 1.501 1.00 0.61 C ATOM 37 O ARG A 4 -9.391 -2.324 2.220 1.00 0.77 O ATOM 38 CB ARG A 4 -9.277 -4.871 0.278 1.00 0.84 C ATOM 39 CG ARG A 4 -10.075 -5.427 -0.879 1.00 1.19 C ATOM 40 CD ARG A 4 -9.921 -6.935 -0.976 1.00 1.97 C ATOM 41 NE ARG A 4 -8.537 -7.316 -1.255 1.00 2.75 N ATOM 42 CZ ARG A 4 -8.170 -8.508 -1.719 1.00 3.73 C ATOM 43 NH1 ARG A 4 -9.077 -9.458 -1.915 1.00 4.13 N ATOM 44 NH2 ARG A 4 -6.894 -8.761 -1.964 1.00 4.64 N ATOM 0 H ARG A 4 -6.915 -3.708 -0.328 1.00 0.59 H new ATOM 0 HA ARG A 4 -9.734 -2.841 -0.286 1.00 0.69 H new ATOM 0 HB2 ARG A 4 -8.366 -5.458 0.392 1.00 0.84 H new ATOM 0 HB3 ARG A 4 -9.853 -4.996 1.195 1.00 0.84 H new ATOM 0 HG2 ARG A 4 -11.128 -5.173 -0.754 1.00 1.19 H new ATOM 0 HG3 ARG A 4 -9.744 -4.964 -1.809 1.00 1.19 H new ATOM 0 HD2 ARG A 4 -10.245 -7.396 -0.043 1.00 1.97 H new ATOM 0 HD3 ARG A 4 -10.571 -7.318 -1.763 1.00 1.97 H new ATOM 0 HE ARG A 4 -7.807 -6.625 -1.083 1.00 2.75 H new ATOM 0 HH11 ARG A 4 -10.059 -9.275 -1.710 1.00 4.13 H new ATOM 0 HH12 ARG A 4 -8.791 -10.370 -2.271 1.00 4.13 H new ATOM 0 HH21 ARG A 4 -6.190 -8.042 -1.797 1.00 4.64 H new ATOM 0 HH22 ARG A 4 -6.614 -9.675 -2.320 1.00 4.64 H new ATOM 58 N THR A 5 -7.262 -2.942 1.830 1.00 0.46 N ATOM 59 CA THR A 5 -6.734 -2.585 3.136 1.00 0.40 C ATOM 60 C THR A 5 -5.252 -2.206 3.014 1.00 0.34 C ATOM 61 O THR A 5 -4.611 -2.571 2.039 1.00 0.41 O ATOM 62 CB THR A 5 -6.867 -3.758 4.134 1.00 0.40 C ATOM 63 OG1 THR A 5 -6.514 -4.992 3.487 1.00 0.49 O ATOM 64 CG2 THR A 5 -8.280 -3.857 4.700 1.00 0.65 C ATOM 0 H THR A 5 -6.549 -3.278 1.183 1.00 0.46 H new ATOM 0 HA THR A 5 -7.311 -1.738 3.508 1.00 0.40 H new ATOM 0 HB THR A 5 -6.186 -3.569 4.964 1.00 0.40 H new ATOM 0 HG1 THR A 5 -6.598 -5.731 4.125 1.00 0.49 H new ATOM 0 HG21 THR A 5 -8.335 -4.693 5.397 1.00 0.65 H new ATOM 0 HG22 THR A 5 -8.529 -2.933 5.221 1.00 0.65 H new ATOM 0 HG23 THR A 5 -8.988 -4.016 3.886 1.00 0.65 H new ATOM 72 N PRO A 6 -4.686 -1.483 3.988 1.00 0.42 N ATOM 73 CA PRO A 6 -3.287 -1.038 3.937 1.00 0.54 C ATOM 74 C PRO A 6 -2.325 -2.175 3.611 1.00 0.54 C ATOM 75 O PRO A 6 -1.474 -2.052 2.729 1.00 0.67 O ATOM 76 CB PRO A 6 -3.044 -0.520 5.355 1.00 0.64 C ATOM 77 CG PRO A 6 -4.379 -0.101 5.827 1.00 0.74 C ATOM 78 CD PRO A 6 -5.342 -1.063 5.225 1.00 0.50 C ATOM 0 HA PRO A 6 -3.117 -0.297 3.156 1.00 0.54 H new ATOM 0 HB2 PRO A 6 -2.622 -1.295 5.994 1.00 0.64 H new ATOM 0 HB3 PRO A 6 -2.342 0.314 5.359 1.00 0.64 H new ATOM 0 HG2 PRO A 6 -4.433 -0.123 6.915 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -4.601 0.920 5.517 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -5.529 -1.909 5.886 1.00 0.50 H new ATOM 0 HD3 PRO A 6 -6.306 -0.594 5.028 1.00 0.50 H new ATOM 86 N LYS A 7 -2.489 -3.295 4.310 1.00 0.50 N ATOM 87 CA LYS A 7 -1.666 -4.465 4.111 1.00 0.64 C ATOM 88 C LYS A 7 -1.915 -5.102 2.740 1.00 0.56 C ATOM 89 O LYS A 7 -1.113 -5.900 2.256 1.00 0.65 O ATOM 90 CB LYS A 7 -1.951 -5.460 5.238 1.00 0.84 C ATOM 91 CG LYS A 7 -1.271 -6.800 5.084 1.00 1.56 C ATOM 92 CD LYS A 7 -1.582 -7.699 6.260 1.00 1.95 C ATOM 93 CE LYS A 7 -1.255 -9.142 5.943 1.00 2.39 C ATOM 94 NZ LYS A 7 -2.157 -9.694 4.897 1.00 3.13 N ATOM 0 H LYS A 7 -3.202 -3.408 5.031 1.00 0.50 H new ATOM 0 HA LYS A 7 -0.616 -4.173 4.134 1.00 0.64 H new ATOM 0 HB2 LYS A 7 -1.639 -5.016 6.184 1.00 0.84 H new ATOM 0 HB3 LYS A 7 -3.028 -5.619 5.300 1.00 0.84 H new ATOM 0 HG2 LYS A 7 -1.600 -7.276 4.160 1.00 1.56 H new ATOM 0 HG3 LYS A 7 -0.193 -6.659 5.004 1.00 1.56 H new ATOM 0 HD2 LYS A 7 -1.010 -7.376 7.130 1.00 1.95 H new ATOM 0 HD3 LYS A 7 -2.637 -7.611 6.521 1.00 1.95 H new ATOM 0 HE2 LYS A 7 -0.221 -9.215 5.607 1.00 2.39 H new ATOM 0 HE3 LYS A 7 -1.339 -9.742 6.849 1.00 2.39 H new ATOM 0 HZ1 LYS A 7 -2.184 -10.731 4.974 1.00 3.13 H new ATOM 0 HZ2 LYS A 7 -3.115 -9.312 5.028 1.00 3.13 H new ATOM 0 HZ3 LYS A 7 -1.803 -9.426 3.957 1.00 3.13 H new ATOM 108 N ASP A 8 -3.012 -4.728 2.092 1.00 0.46 N ATOM 109 CA ASP A 8 -3.337 -5.303 0.790 1.00 0.49 C ATOM 110 C ASP A 8 -2.471 -4.650 -0.284 1.00 0.46 C ATOM 111 O ASP A 8 -2.426 -5.105 -1.426 1.00 0.56 O ATOM 112 CB ASP A 8 -4.833 -5.133 0.486 1.00 0.55 C ATOM 113 CG ASP A 8 -5.329 -6.040 -0.620 1.00 0.71 C ATOM 114 OD1 ASP A 8 -4.785 -7.153 -0.768 1.00 1.12 O ATOM 115 OD2 ASP A 8 -6.229 -5.631 -1.385 1.00 1.29 O ATOM 0 H ASP A 8 -3.682 -4.041 2.438 1.00 0.46 H new ATOM 0 HA ASP A 8 -3.126 -6.372 0.801 1.00 0.49 H new ATOM 0 HB2 ASP A 8 -5.405 -5.331 1.392 1.00 0.55 H new ATOM 0 HB3 ASP A 8 -5.024 -4.096 0.209 1.00 0.55 H new ATOM 120 N CYS A 9 -1.765 -3.588 0.091 1.00 0.45 N ATOM 121 CA CYS A 9 -0.811 -2.943 -0.784 1.00 0.47 C ATOM 122 C CYS A 9 0.608 -3.267 -0.364 1.00 0.40 C ATOM 123 O CYS A 9 1.550 -2.609 -0.808 1.00 0.41 O ATOM 124 CB CYS A 9 -0.977 -1.433 -0.755 1.00 0.59 C ATOM 125 SG CYS A 9 -2.622 -0.831 -1.177 1.00 1.03 S ATOM 0 H CYS A 9 -1.843 -3.156 1.011 1.00 0.45 H new ATOM 0 HA CYS A 9 -0.998 -3.316 -1.791 1.00 0.47 H new ATOM 0 HB2 CYS A 9 -0.722 -1.075 0.242 1.00 0.59 H new ATOM 0 HB3 CYS A 9 -0.258 -0.992 -1.446 1.00 0.59 H new ATOM 130 N ALA A 10 0.775 -4.277 0.468 1.00 0.43 N ATOM 131 CA ALA A 10 2.099 -4.624 0.963 1.00 0.46 C ATOM 132 C ALA A 10 2.991 -5.133 -0.156 1.00 0.40 C ATOM 133 O ALA A 10 4.210 -4.990 -0.098 1.00 0.43 O ATOM 134 CB ALA A 10 2.013 -5.645 2.088 1.00 0.59 C ATOM 0 H ALA A 10 0.020 -4.869 0.815 1.00 0.43 H new ATOM 0 HA ALA A 10 2.548 -3.715 1.363 1.00 0.46 H new ATOM 0 HB1 ALA A 10 3.017 -5.886 2.438 1.00 0.59 H new ATOM 0 HB2 ALA A 10 1.431 -5.231 2.911 1.00 0.59 H new ATOM 0 HB3 ALA A 10 1.530 -6.551 1.721 1.00 0.59 H new ATOM 140 N ASP A 11 2.384 -5.700 -1.183 1.00 0.42 N ATOM 141 CA ASP A 11 3.136 -6.186 -2.330 1.00 0.47 C ATOM 142 C ASP A 11 3.444 -5.033 -3.284 1.00 0.41 C ATOM 143 O ASP A 11 4.588 -4.865 -3.698 1.00 0.42 O ATOM 144 CB ASP A 11 2.388 -7.306 -3.060 1.00 0.64 C ATOM 145 CG ASP A 11 3.254 -7.993 -4.100 1.00 0.79 C ATOM 146 OD1 ASP A 11 3.365 -7.466 -5.221 1.00 0.89 O ATOM 147 OD2 ASP A 11 3.830 -9.063 -3.797 1.00 0.96 O ATOM 0 H ASP A 11 1.375 -5.836 -1.248 1.00 0.42 H new ATOM 0 HA ASP A 11 4.074 -6.604 -1.965 1.00 0.47 H new ATOM 0 HB2 ASP A 11 2.042 -8.042 -2.334 1.00 0.64 H new ATOM 0 HB3 ASP A 11 1.502 -6.894 -3.543 1.00 0.64 H new ATOM 152 N PRO A 12 2.431 -4.214 -3.656 1.00 0.43 N ATOM 153 CA PRO A 12 2.659 -3.016 -4.462 1.00 0.49 C ATOM 154 C PRO A 12 3.649 -2.059 -3.818 1.00 0.41 C ATOM 155 O PRO A 12 4.479 -1.479 -4.501 1.00 0.47 O ATOM 156 CB PRO A 12 1.283 -2.363 -4.568 1.00 0.62 C ATOM 157 CG PRO A 12 0.309 -3.453 -4.304 1.00 0.65 C ATOM 158 CD PRO A 12 0.995 -4.402 -3.368 1.00 0.53 C ATOM 0 HA PRO A 12 3.093 -3.270 -5.429 1.00 0.49 H new ATOM 0 HB2 PRO A 12 1.175 -1.555 -3.844 1.00 0.62 H new ATOM 0 HB3 PRO A 12 1.129 -1.929 -5.556 1.00 0.62 H new ATOM 0 HG2 PRO A 12 -0.606 -3.060 -3.860 1.00 0.65 H new ATOM 0 HG3 PRO A 12 0.024 -3.955 -5.229 1.00 0.65 H new ATOM 0 HD2 PRO A 12 0.763 -4.173 -2.328 1.00 0.53 H new ATOM 0 HD3 PRO A 12 0.684 -5.432 -3.545 1.00 0.53 H new ATOM 166 N CYS A 13 3.572 -1.898 -2.506 1.00 0.36 N ATOM 167 CA CYS A 13 4.501 -1.010 -1.805 1.00 0.37 C ATOM 168 C CYS A 13 5.881 -1.633 -1.733 1.00 0.31 C ATOM 169 O CYS A 13 6.892 -0.937 -1.812 1.00 0.39 O ATOM 170 CB CYS A 13 3.987 -0.695 -0.414 1.00 0.44 C ATOM 171 SG CYS A 13 4.917 0.604 0.438 1.00 1.49 S ATOM 0 H CYS A 13 2.888 -2.361 -1.908 1.00 0.36 H new ATOM 0 HA CYS A 13 4.574 -0.078 -2.365 1.00 0.37 H new ATOM 0 HB2 CYS A 13 2.942 -0.393 -0.484 1.00 0.44 H new ATOM 0 HB3 CYS A 13 4.017 -1.603 0.188 1.00 0.44 H new ATOM 176 N ARG A 14 5.922 -2.941 -1.588 1.00 0.25 N ATOM 177 CA ARG A 14 7.178 -3.671 -1.711 1.00 0.29 C ATOM 178 C ARG A 14 7.782 -3.462 -3.096 1.00 0.35 C ATOM 179 O ARG A 14 8.998 -3.453 -3.263 1.00 0.44 O ATOM 180 CB ARG A 14 6.967 -5.161 -1.446 1.00 0.36 C ATOM 181 CG ARG A 14 8.171 -6.028 -1.785 1.00 0.53 C ATOM 182 CD ARG A 14 7.886 -7.495 -1.524 1.00 0.98 C ATOM 183 NE ARG A 14 7.655 -7.755 -0.112 1.00 1.37 N ATOM 184 CZ ARG A 14 6.794 -8.659 0.348 1.00 2.12 C ATOM 185 NH1 ARG A 14 6.064 -9.377 -0.483 1.00 2.66 N ATOM 186 NH2 ARG A 14 6.668 -8.850 1.656 1.00 2.88 N ATOM 0 H ARG A 14 5.109 -3.522 -1.386 1.00 0.25 H new ATOM 0 HA ARG A 14 7.871 -3.284 -0.964 1.00 0.29 H new ATOM 0 HB2 ARG A 14 6.717 -5.300 -0.394 1.00 0.36 H new ATOM 0 HB3 ARG A 14 6.110 -5.505 -2.026 1.00 0.36 H new ATOM 0 HG2 ARG A 14 8.439 -5.888 -2.832 1.00 0.53 H new ATOM 0 HG3 ARG A 14 9.029 -5.711 -1.192 1.00 0.53 H new ATOM 0 HD2 ARG A 14 7.013 -7.804 -2.099 1.00 0.98 H new ATOM 0 HD3 ARG A 14 8.726 -8.096 -1.872 1.00 0.98 H new ATOM 0 HE ARG A 14 8.186 -7.211 0.568 1.00 1.37 H new ATOM 0 HH11 ARG A 14 6.156 -9.242 -1.490 1.00 2.66 H new ATOM 0 HH12 ARG A 14 5.407 -10.067 -0.119 1.00 2.66 H new ATOM 0 HH21 ARG A 14 7.231 -8.304 2.308 1.00 2.88 H new ATOM 0 HH22 ARG A 14 6.008 -9.543 2.009 1.00 2.88 H new ATOM 200 N LYS A 15 6.925 -3.274 -4.080 1.00 0.38 N ATOM 201 CA LYS A 15 7.367 -3.052 -5.444 1.00 0.49 C ATOM 202 C LYS A 15 7.731 -1.584 -5.638 1.00 0.55 C ATOM 203 O LYS A 15 8.653 -1.240 -6.378 1.00 0.65 O ATOM 204 CB LYS A 15 6.243 -3.451 -6.391 1.00 0.59 C ATOM 205 CG LYS A 15 6.707 -4.097 -7.686 1.00 1.29 C ATOM 206 CD LYS A 15 5.974 -5.409 -7.923 1.00 1.63 C ATOM 207 CE LYS A 15 6.350 -6.452 -6.878 1.00 2.43 C ATOM 208 NZ LYS A 15 5.471 -7.651 -6.927 1.00 3.13 N ATOM 0 H LYS A 15 5.912 -3.271 -3.960 1.00 0.38 H new ATOM 0 HA LYS A 15 8.251 -3.654 -5.654 1.00 0.49 H new ATOM 0 HB2 LYS A 15 5.578 -4.142 -5.874 1.00 0.59 H new ATOM 0 HB3 LYS A 15 5.657 -2.564 -6.632 1.00 0.59 H new ATOM 0 HG2 LYS A 15 6.529 -3.419 -8.521 1.00 1.29 H new ATOM 0 HG3 LYS A 15 7.781 -4.277 -7.644 1.00 1.29 H new ATOM 0 HD2 LYS A 15 4.898 -5.236 -7.896 1.00 1.63 H new ATOM 0 HD3 LYS A 15 6.212 -5.786 -8.918 1.00 1.63 H new ATOM 0 HE2 LYS A 15 7.385 -6.758 -7.031 1.00 2.43 H new ATOM 0 HE3 LYS A 15 6.293 -6.004 -5.886 1.00 2.43 H new ATOM 0 HZ1 LYS A 15 6.056 -8.511 -6.935 1.00 3.13 H new ATOM 0 HZ2 LYS A 15 4.852 -7.662 -6.091 1.00 3.13 H new ATOM 0 HZ3 LYS A 15 4.889 -7.620 -7.789 1.00 3.13 H new ATOM 222 N GLU A 16 6.982 -0.735 -4.955 1.00 0.55 N ATOM 223 CA GLU A 16 7.143 0.688 -5.000 1.00 0.69 C ATOM 224 C GLU A 16 8.386 1.156 -4.253 1.00 0.69 C ATOM 225 O GLU A 16 9.287 1.756 -4.840 1.00 0.82 O ATOM 226 CB GLU A 16 5.900 1.303 -4.376 1.00 0.78 C ATOM 227 CG GLU A 16 4.833 1.702 -5.379 1.00 1.06 C ATOM 228 CD GLU A 16 5.237 2.892 -6.218 1.00 1.90 C ATOM 229 OE1 GLU A 16 6.063 2.728 -7.139 1.00 2.59 O ATOM 230 OE2 GLU A 16 4.721 3.997 -5.970 1.00 2.52 O ATOM 0 H GLU A 16 6.227 -1.037 -4.340 1.00 0.55 H new ATOM 0 HA GLU A 16 7.270 1.001 -6.036 1.00 0.69 H new ATOM 0 HB2 GLU A 16 5.471 0.592 -3.670 1.00 0.78 H new ATOM 0 HB3 GLU A 16 6.192 2.183 -3.803 1.00 0.78 H new ATOM 0 HG2 GLU A 16 4.621 0.856 -6.033 1.00 1.06 H new ATOM 0 HG3 GLU A 16 3.910 1.934 -4.848 1.00 1.06 H new ATOM 237 N THR A 17 8.441 0.871 -2.964 1.00 0.61 N ATOM 238 CA THR A 17 9.505 1.400 -2.125 1.00 0.70 C ATOM 239 C THR A 17 10.327 0.265 -1.519 1.00 0.60 C ATOM 240 O THR A 17 11.415 0.482 -0.986 1.00 0.74 O ATOM 241 CB THR A 17 8.942 2.315 -1.010 1.00 0.83 C ATOM 242 OG1 THR A 17 9.997 3.031 -0.359 1.00 1.42 O ATOM 243 CG2 THR A 17 8.174 1.518 0.024 1.00 1.43 C ATOM 0 H THR A 17 7.767 0.280 -2.477 1.00 0.61 H new ATOM 0 HA THR A 17 10.156 2.004 -2.757 1.00 0.70 H new ATOM 0 HB THR A 17 8.263 3.021 -1.488 1.00 0.83 H new ATOM 0 HG1 THR A 17 10.803 2.474 -0.332 1.00 1.42 H new ATOM 0 HG21 THR A 17 7.793 2.191 0.792 1.00 1.43 H new ATOM 0 HG22 THR A 17 7.340 1.006 -0.457 1.00 1.43 H new ATOM 0 HG23 THR A 17 8.836 0.783 0.482 1.00 1.43 H new ATOM 251 N GLY A 18 9.803 -0.937 -1.621 1.00 0.47 N ATOM 252 CA GLY A 18 10.501 -2.094 -1.100 1.00 0.48 C ATOM 253 C GLY A 18 10.084 -2.442 0.309 1.00 0.49 C ATOM 254 O GLY A 18 10.612 -3.378 0.910 1.00 0.69 O ATOM 0 H GLY A 18 8.903 -1.139 -2.056 1.00 0.47 H new ATOM 0 HA2 GLY A 18 10.315 -2.948 -1.751 1.00 0.48 H new ATOM 0 HA3 GLY A 18 11.574 -1.905 -1.120 1.00 0.48 H new ATOM 258 N CYS A 19 9.134 -1.693 0.836 1.00 0.44 N ATOM 259 CA CYS A 19 8.627 -1.917 2.171 1.00 0.51 C ATOM 260 C CYS A 19 7.183 -2.386 2.100 1.00 0.38 C ATOM 261 O CYS A 19 6.392 -1.837 1.341 1.00 0.33 O ATOM 262 CB CYS A 19 8.726 -0.623 2.974 1.00 0.69 C ATOM 263 SG CYS A 19 10.413 0.000 3.165 1.00 1.17 S ATOM 0 H CYS A 19 8.694 -0.913 0.348 1.00 0.44 H new ATOM 0 HA CYS A 19 9.220 -2.687 2.664 1.00 0.51 H new ATOM 0 HB2 CYS A 19 8.121 0.142 2.487 1.00 0.69 H new ATOM 0 HB3 CYS A 19 8.297 -0.788 3.962 1.00 0.69 H new ATOM 0 HG CYS A 19 10.394 1.100 3.857 1.00 1.17 H new ATOM 269 N PRO A 20 6.812 -3.409 2.881 1.00 0.39 N ATOM 270 CA PRO A 20 5.454 -3.955 2.865 1.00 0.35 C ATOM 271 C PRO A 20 4.476 -3.146 3.727 1.00 0.29 C ATOM 272 O PRO A 20 3.704 -3.708 4.504 1.00 0.37 O ATOM 273 CB PRO A 20 5.656 -5.356 3.441 1.00 0.48 C ATOM 274 CG PRO A 20 6.800 -5.214 4.387 1.00 0.55 C ATOM 275 CD PRO A 20 7.682 -4.118 3.837 1.00 0.53 C ATOM 0 HA PRO A 20 5.011 -3.938 1.869 1.00 0.35 H new ATOM 0 HB2 PRO A 20 4.760 -5.707 3.953 1.00 0.48 H new ATOM 0 HB3 PRO A 20 5.878 -6.079 2.656 1.00 0.48 H new ATOM 0 HG2 PRO A 20 6.447 -4.962 5.387 1.00 0.55 H new ATOM 0 HG3 PRO A 20 7.352 -6.150 4.471 1.00 0.55 H new ATOM 0 HD2 PRO A 20 8.033 -3.454 4.627 1.00 0.53 H new ATOM 0 HD3 PRO A 20 8.566 -4.525 3.347 1.00 0.53 H new ATOM 283 N TYR A 21 4.519 -1.828 3.583 1.00 0.26 N ATOM 284 CA TYR A 21 3.653 -0.942 4.338 1.00 0.27 C ATOM 285 C TYR A 21 2.690 -0.231 3.400 1.00 0.37 C ATOM 286 O TYR A 21 2.664 -0.509 2.205 1.00 0.60 O ATOM 287 CB TYR A 21 4.497 0.075 5.088 1.00 0.44 C ATOM 288 CG TYR A 21 5.511 -0.527 6.034 1.00 0.49 C ATOM 289 CD1 TYR A 21 5.109 -1.276 7.133 1.00 0.96 C ATOM 290 CD2 TYR A 21 6.872 -0.348 5.826 1.00 0.60 C ATOM 291 CE1 TYR A 21 6.037 -1.830 7.997 1.00 1.32 C ATOM 292 CE2 TYR A 21 7.803 -0.900 6.685 1.00 0.78 C ATOM 293 CZ TYR A 21 7.382 -1.638 7.765 1.00 1.14 C ATOM 294 OH TYR A 21 8.316 -2.186 8.621 1.00 1.51 O ATOM 0 H TYR A 21 5.152 -1.349 2.943 1.00 0.26 H new ATOM 0 HA TYR A 21 3.076 -1.527 5.054 1.00 0.27 H new ATOM 0 HB2 TYR A 21 5.020 0.699 4.363 1.00 0.44 H new ATOM 0 HB3 TYR A 21 3.835 0.731 5.654 1.00 0.44 H new ATOM 0 HD1 TYR A 21 4.056 -1.428 7.316 1.00 0.96 H new ATOM 0 HD2 TYR A 21 7.208 0.232 4.979 1.00 0.60 H new ATOM 0 HE1 TYR A 21 5.710 -2.409 8.848 1.00 1.32 H new ATOM 0 HE2 TYR A 21 8.858 -0.752 6.508 1.00 0.78 H new ATOM 0 HH TYR A 21 9.217 -1.956 8.312 1.00 1.51 H new ATOM 304 N GLY A 22 1.894 0.660 3.944 1.00 0.39 N ATOM 305 CA GLY A 22 1.018 1.461 3.118 1.00 0.50 C ATOM 306 C GLY A 22 -0.302 1.756 3.781 1.00 0.45 C ATOM 307 O GLY A 22 -0.513 1.421 4.947 1.00 0.57 O ATOM 0 H GLY A 22 1.834 0.848 4.945 1.00 0.39 H new ATOM 0 HA2 GLY A 22 1.515 2.400 2.874 1.00 0.50 H new ATOM 0 HA3 GLY A 22 0.838 0.942 2.177 1.00 0.50 H new ATOM 311 N LYS A 23 -1.187 2.391 3.036 1.00 0.42 N ATOM 312 CA LYS A 23 -2.515 2.716 3.515 1.00 0.42 C ATOM 313 C LYS A 23 -3.478 2.674 2.342 1.00 0.40 C ATOM 314 O LYS A 23 -3.079 2.865 1.199 1.00 0.54 O ATOM 315 CB LYS A 23 -2.529 4.103 4.159 1.00 0.52 C ATOM 316 CG LYS A 23 -3.651 4.299 5.168 1.00 0.71 C ATOM 317 CD LYS A 23 -3.534 5.626 5.906 1.00 1.57 C ATOM 318 CE LYS A 23 -2.241 5.710 6.707 1.00 2.04 C ATOM 319 NZ LYS A 23 -1.232 6.597 6.066 1.00 2.59 N ATOM 0 H LYS A 23 -1.004 2.696 2.080 1.00 0.42 H new ATOM 0 HA LYS A 23 -2.818 1.991 4.270 1.00 0.42 H new ATOM 0 HB2 LYS A 23 -1.573 4.273 4.655 1.00 0.52 H new ATOM 0 HB3 LYS A 23 -2.621 4.856 3.376 1.00 0.52 H new ATOM 0 HG2 LYS A 23 -4.611 4.254 4.654 1.00 0.71 H new ATOM 0 HG3 LYS A 23 -3.636 3.482 5.889 1.00 0.71 H new ATOM 0 HD2 LYS A 23 -3.573 6.446 5.189 1.00 1.57 H new ATOM 0 HD3 LYS A 23 -4.386 5.747 6.575 1.00 1.57 H new ATOM 0 HE2 LYS A 23 -2.461 6.079 7.709 1.00 2.04 H new ATOM 0 HE3 LYS A 23 -1.822 4.710 6.821 1.00 2.04 H new ATOM 0 HZ1 LYS A 23 -0.314 6.478 6.540 1.00 2.59 H new ATOM 0 HZ2 LYS A 23 -1.138 6.346 5.061 1.00 2.59 H new ATOM 0 HZ3 LYS A 23 -1.538 7.587 6.148 1.00 2.59 H new ATOM 333 N CYS A 24 -4.735 2.434 2.610 1.00 0.38 N ATOM 334 CA CYS A 24 -5.703 2.267 1.546 1.00 0.35 C ATOM 335 C CYS A 24 -6.729 3.396 1.603 1.00 0.36 C ATOM 336 O CYS A 24 -7.212 3.736 2.682 1.00 0.53 O ATOM 337 CB CYS A 24 -6.386 0.906 1.707 1.00 0.51 C ATOM 338 SG CYS A 24 -7.051 0.182 0.181 1.00 0.57 S ATOM 0 H CYS A 24 -5.116 2.349 3.552 1.00 0.38 H new ATOM 0 HA CYS A 24 -5.206 2.305 0.577 1.00 0.35 H new ATOM 0 HB2 CYS A 24 -5.669 0.207 2.138 1.00 0.51 H new ATOM 0 HB3 CYS A 24 -7.200 1.010 2.424 1.00 0.51 H new ATOM 343 N MET A 25 -7.053 3.990 0.456 1.00 0.36 N ATOM 344 CA MET A 25 -8.065 5.037 0.431 1.00 0.50 C ATOM 345 C MET A 25 -9.425 4.379 0.249 1.00 0.69 C ATOM 346 O MET A 25 -9.477 3.165 0.052 1.00 0.93 O ATOM 347 CB MET A 25 -7.760 6.039 -0.675 1.00 0.68 C ATOM 348 CG MET A 25 -8.544 7.342 -0.591 1.00 1.00 C ATOM 349 SD MET A 25 -8.028 8.545 -1.833 1.00 2.05 S ATOM 350 CE MET A 25 -9.108 9.921 -1.441 1.00 2.34 C ATOM 0 H MET A 25 -6.638 3.769 -0.449 1.00 0.36 H new ATOM 0 HA MET A 25 -8.067 5.595 1.367 1.00 0.50 H new ATOM 0 HB2 MET A 25 -6.695 6.270 -0.653 1.00 0.68 H new ATOM 0 HB3 MET A 25 -7.964 5.570 -1.637 1.00 0.68 H new ATOM 0 HG2 MET A 25 -9.606 7.131 -0.715 1.00 1.00 H new ATOM 0 HG3 MET A 25 -8.418 7.774 0.402 1.00 1.00 H new ATOM 0 HE1 MET A 25 -8.909 10.746 -2.125 1.00 2.34 H new ATOM 0 HE2 MET A 25 -10.147 9.608 -1.543 1.00 2.34 H new ATOM 0 HE3 MET A 25 -8.925 10.246 -0.417 1.00 2.34 H new ATOM 360 N ASN A 26 -10.502 5.168 0.334 1.00 0.73 N ATOM 361 CA ASN A 26 -11.886 4.671 0.205 1.00 0.98 C ATOM 362 C ASN A 26 -11.978 3.457 -0.706 1.00 0.94 C ATOM 363 O ASN A 26 -12.469 2.403 -0.304 1.00 1.33 O ATOM 364 CB ASN A 26 -12.814 5.768 -0.309 1.00 1.24 C ATOM 365 CG ASN A 26 -12.997 6.912 0.664 1.00 1.98 C ATOM 366 OD1 ASN A 26 -12.092 7.263 1.420 1.00 2.63 O ATOM 367 ND2 ASN A 26 -14.181 7.507 0.651 1.00 2.59 N ATOM 0 H ASN A 26 -10.443 6.174 0.495 1.00 0.73 H new ATOM 0 HA ASN A 26 -12.202 4.368 1.203 1.00 0.98 H new ATOM 0 HB2 ASN A 26 -12.417 6.159 -1.246 1.00 1.24 H new ATOM 0 HB3 ASN A 26 -13.788 5.333 -0.533 1.00 1.24 H new ATOM 0 HD21 ASN A 26 -14.367 8.286 1.283 1.00 2.59 H new ATOM 0 HD22 ASN A 26 -14.906 7.186 0.009 1.00 2.59 H new ATOM 374 N ARG A 27 -11.501 3.620 -1.930 1.00 0.67 N ATOM 375 CA ARG A 27 -11.328 2.505 -2.851 1.00 0.69 C ATOM 376 C ARG A 27 -10.054 2.701 -3.651 1.00 0.73 C ATOM 377 O ARG A 27 -10.007 2.473 -4.859 1.00 0.99 O ATOM 378 CB ARG A 27 -12.537 2.347 -3.780 1.00 0.81 C ATOM 379 CG ARG A 27 -13.731 1.686 -3.112 1.00 1.34 C ATOM 380 CD ARG A 27 -13.359 0.330 -2.521 1.00 1.23 C ATOM 381 NE ARG A 27 -12.924 -0.610 -3.546 1.00 1.00 N ATOM 382 CZ ARG A 27 -12.110 -1.640 -3.319 1.00 1.31 C ATOM 383 NH1 ARG A 27 -11.535 -1.795 -2.134 1.00 2.08 N ATOM 384 NH2 ARG A 27 -11.828 -2.492 -4.299 1.00 1.65 N ATOM 0 H ARG A 27 -11.224 4.524 -2.313 1.00 0.67 H new ATOM 0 HA ARG A 27 -11.249 1.586 -2.270 1.00 0.69 H new ATOM 0 HB2 ARG A 27 -12.834 3.329 -4.148 1.00 0.81 H new ATOM 0 HB3 ARG A 27 -12.244 1.757 -4.648 1.00 0.81 H new ATOM 0 HG2 ARG A 27 -14.114 2.335 -2.324 1.00 1.34 H new ATOM 0 HG3 ARG A 27 -14.533 1.560 -3.839 1.00 1.34 H new ATOM 0 HD2 ARG A 27 -12.564 0.460 -1.787 1.00 1.23 H new ATOM 0 HD3 ARG A 27 -14.218 -0.083 -1.991 1.00 1.23 H new ATOM 0 HE ARG A 27 -13.264 -0.471 -4.497 1.00 1.00 H new ATOM 0 HH11 ARG A 27 -11.715 -1.123 -1.388 1.00 2.08 H new ATOM 0 HH12 ARG A 27 -10.913 -2.586 -1.968 1.00 2.08 H new ATOM 0 HH21 ARG A 27 -12.235 -2.357 -5.225 1.00 1.65 H new ATOM 0 HH22 ARG A 27 -11.205 -3.281 -4.126 1.00 1.65 H new ATOM 398 N LYS A 28 -9.015 3.140 -2.955 1.00 0.61 N ATOM 399 CA LYS A 28 -7.731 3.411 -3.573 1.00 0.68 C ATOM 400 C LYS A 28 -6.636 2.813 -2.720 1.00 0.63 C ATOM 401 O LYS A 28 -6.883 2.344 -1.624 1.00 1.05 O ATOM 402 CB LYS A 28 -7.518 4.919 -3.713 1.00 0.84 C ATOM 403 CG LYS A 28 -6.327 5.323 -4.574 1.00 1.18 C ATOM 404 CD LYS A 28 -6.520 4.936 -6.032 1.00 1.79 C ATOM 405 CE LYS A 28 -7.450 5.896 -6.755 1.00 1.94 C ATOM 406 NZ LYS A 28 -6.917 7.284 -6.764 1.00 1.65 N ATOM 0 H LYS A 28 -9.041 3.317 -1.951 1.00 0.61 H new ATOM 0 HA LYS A 28 -7.707 2.965 -4.567 1.00 0.68 H new ATOM 0 HB2 LYS A 28 -8.420 5.361 -4.137 1.00 0.84 H new ATOM 0 HB3 LYS A 28 -7.390 5.347 -2.719 1.00 0.84 H new ATOM 0 HG2 LYS A 28 -6.176 6.400 -4.502 1.00 1.18 H new ATOM 0 HG3 LYS A 28 -5.424 4.848 -4.189 1.00 1.18 H new ATOM 0 HD2 LYS A 28 -5.553 4.920 -6.534 1.00 1.79 H new ATOM 0 HD3 LYS A 28 -6.925 3.926 -6.089 1.00 1.79 H new ATOM 0 HE2 LYS A 28 -7.596 5.557 -7.780 1.00 1.94 H new ATOM 0 HE3 LYS A 28 -8.428 5.886 -6.274 1.00 1.94 H new ATOM 0 HZ1 LYS A 28 -7.336 7.812 -7.556 1.00 1.65 H new ATOM 0 HZ2 LYS A 28 -7.158 7.754 -5.868 1.00 1.65 H new ATOM 0 HZ3 LYS A 28 -5.883 7.258 -6.874 1.00 1.65 H new ATOM 420 N CYS A 29 -5.436 2.848 -3.223 1.00 0.58 N ATOM 421 CA CYS A 29 -4.292 2.312 -2.528 1.00 0.56 C ATOM 422 C CYS A 29 -3.156 3.300 -2.508 1.00 0.50 C ATOM 423 O CYS A 29 -2.894 3.996 -3.493 1.00 0.56 O ATOM 424 CB CYS A 29 -3.825 1.034 -3.192 1.00 0.83 C ATOM 425 SG CYS A 29 -2.193 0.459 -2.670 1.00 1.23 S ATOM 0 H CYS A 29 -5.218 3.252 -4.134 1.00 0.58 H new ATOM 0 HA CYS A 29 -4.597 2.104 -1.502 1.00 0.56 H new ATOM 0 HB2 CYS A 29 -4.553 0.249 -2.989 1.00 0.83 H new ATOM 0 HB3 CYS A 29 -3.813 1.186 -4.271 1.00 0.83 H new ATOM 430 N LYS A 30 -2.496 3.365 -1.378 1.00 0.51 N ATOM 431 CA LYS A 30 -1.289 4.155 -1.248 1.00 0.56 C ATOM 432 C LYS A 30 -0.222 3.382 -0.487 1.00 0.62 C ATOM 433 O LYS A 30 -0.515 2.602 0.407 1.00 0.90 O ATOM 434 CB LYS A 30 -1.596 5.453 -0.531 1.00 0.66 C ATOM 435 CG LYS A 30 -0.566 6.549 -0.754 1.00 0.79 C ATOM 436 CD LYS A 30 -1.044 7.860 -0.161 1.00 1.31 C ATOM 437 CE LYS A 30 -2.298 8.351 -0.864 1.00 1.99 C ATOM 438 NZ LYS A 30 -3.270 8.937 0.090 1.00 2.72 N ATOM 0 H LYS A 30 -2.775 2.877 -0.527 1.00 0.51 H new ATOM 0 HA LYS A 30 -0.911 4.377 -2.246 1.00 0.56 H new ATOM 0 HB2 LYS A 30 -2.571 5.814 -0.859 1.00 0.66 H new ATOM 0 HB3 LYS A 30 -1.673 5.255 0.538 1.00 0.66 H new ATOM 0 HG2 LYS A 30 0.382 6.262 -0.299 1.00 0.79 H new ATOM 0 HG3 LYS A 30 -0.383 6.672 -1.822 1.00 0.79 H new ATOM 0 HD2 LYS A 30 -1.246 7.730 0.902 1.00 1.31 H new ATOM 0 HD3 LYS A 30 -0.258 8.610 -0.247 1.00 1.31 H new ATOM 0 HE2 LYS A 30 -2.027 9.097 -1.611 1.00 1.99 H new ATOM 0 HE3 LYS A 30 -2.765 7.522 -1.396 1.00 1.99 H new ATOM 0 HZ1 LYS A 30 -4.112 9.261 -0.427 1.00 2.72 H new ATOM 0 HZ2 LYS A 30 -3.548 8.218 0.788 1.00 2.72 H new ATOM 0 HZ3 LYS A 30 -2.833 9.744 0.579 1.00 2.72 H new ATOM 452 N CYS A 31 1.010 3.594 -0.864 1.00 0.48 N ATOM 453 CA CYS A 31 2.125 2.963 -0.197 1.00 0.49 C ATOM 454 C CYS A 31 2.940 3.979 0.561 1.00 0.56 C ATOM 455 O CYS A 31 2.921 5.173 0.254 1.00 0.69 O ATOM 456 CB CYS A 31 2.989 2.237 -1.219 1.00 0.62 C ATOM 457 SG CYS A 31 4.770 2.164 -0.834 1.00 1.39 S ATOM 0 H CYS A 31 1.272 4.205 -1.638 1.00 0.48 H new ATOM 0 HA CYS A 31 1.741 2.239 0.522 1.00 0.49 H new ATOM 0 HB2 CYS A 31 2.616 1.218 -1.325 1.00 0.62 H new ATOM 0 HB3 CYS A 31 2.864 2.725 -2.186 1.00 0.62 H new ATOM 462 N ASN A 32 3.661 3.491 1.557 1.00 0.64 N ATOM 463 CA ASN A 32 4.531 4.338 2.364 1.00 0.87 C ATOM 464 C ASN A 32 5.862 4.529 1.647 1.00 1.12 C ATOM 465 O ASN A 32 6.940 4.236 2.177 1.00 1.42 O ATOM 466 CB ASN A 32 4.732 3.729 3.759 1.00 1.14 C ATOM 467 CG ASN A 32 5.507 4.638 4.696 1.00 1.58 C ATOM 468 OD1 ASN A 32 5.453 5.864 4.584 1.00 2.12 O ATOM 469 ND2 ASN A 32 6.217 4.045 5.645 1.00 1.83 N ATOM 0 H ASN A 32 3.662 2.508 1.829 1.00 0.64 H new ATOM 0 HA ASN A 32 4.064 5.314 2.496 1.00 0.87 H new ATOM 0 HB2 ASN A 32 3.759 3.509 4.197 1.00 1.14 H new ATOM 0 HB3 ASN A 32 5.260 2.780 3.663 1.00 1.14 H new ATOM 0 HD21 ASN A 32 6.743 4.607 6.314 1.00 1.83 H new ATOM 0 HD22 ASN A 32 6.237 3.027 5.706 1.00 1.83 H new