USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 227 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 25 MET CE :methyl -168:sc= -0.0135 (180deg=-0.241) USER MOD Set 1.2: A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 179:sc= -0.0319 (180deg=-0.0361) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 169:sc= -0.0106 (180deg=-0.154) USER MOD Single : A 18 HIS : no HD1:sc= -0.0204 X(o=-0.02,f=0) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= 1.22 (180deg=1.09) USER MOD Single : A 24 LYS NZ :NH3+ 172:sc=-0.000117 (180deg=-0.0622) USER MOD Single : A 26 LYS NZ :NH3+ 140:sc= 0.736 (180deg=0.417) USER MOD ----------------------------------------------------------------- ATOM 15 N CYS A 2 7.424 -9.180 0.832 1.00 0.00 N ATOM 16 CA CYS A 2 7.111 -7.809 0.782 1.00 0.00 C ATOM 17 C CYS A 2 6.992 -7.351 -0.628 1.00 0.00 C ATOM 18 O CYS A 2 7.484 -7.999 -1.570 1.00 0.00 O ATOM 19 CB CYS A 2 8.138 -6.980 1.503 1.00 0.00 C ATOM 20 SG CYS A 2 9.858 -7.161 0.920 1.00 0.00 S ATOM 0 HA CYS A 2 6.153 -7.675 1.285 1.00 0.00 H new ATOM 0 HB2 CYS A 2 7.854 -5.931 1.419 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.105 -7.235 2.562 1.00 0.00 H new ATOM 25 N ARG A 3 6.319 -6.287 -0.775 1.00 0.00 N ATOM 26 CA ARG A 3 6.140 -5.644 -2.037 1.00 0.00 C ATOM 27 C ARG A 3 7.187 -4.577 -2.214 1.00 0.00 C ATOM 28 O ARG A 3 7.474 -3.813 -1.271 1.00 0.00 O ATOM 29 CB ARG A 3 4.725 -5.048 -2.168 1.00 0.00 C ATOM 30 CG ARG A 3 3.680 -6.003 -2.742 1.00 0.00 C ATOM 31 CD ARG A 3 3.421 -7.237 -1.880 1.00 0.00 C ATOM 32 NE ARG A 3 2.632 -6.965 -0.668 1.00 0.00 N ATOM 33 CZ ARG A 3 2.390 -7.870 0.309 1.00 0.00 C ATOM 34 NH1 ARG A 3 2.979 -9.063 0.290 1.00 0.00 N ATOM 35 NH2 ARG A 3 1.570 -7.584 1.305 1.00 0.00 N ATOM 0 H ARG A 3 5.854 -5.810 -0.003 1.00 0.00 H new ATOM 0 HA ARG A 3 6.252 -6.389 -2.824 1.00 0.00 H new ATOM 0 HB2 ARG A 3 4.393 -4.717 -1.184 1.00 0.00 H new ATOM 0 HB3 ARG A 3 4.776 -4.163 -2.802 1.00 0.00 H new ATOM 0 HG2 ARG A 3 2.743 -5.462 -2.874 1.00 0.00 H new ATOM 0 HG3 ARG A 3 4.003 -6.326 -3.732 1.00 0.00 H new ATOM 0 HD2 ARG A 3 2.901 -7.984 -2.480 1.00 0.00 H new ATOM 0 HD3 ARG A 3 4.377 -7.671 -1.589 1.00 0.00 H new ATOM 0 HE ARG A 3 2.240 -6.030 -0.556 1.00 0.00 H new ATOM 0 HH11 ARG A 3 3.620 -9.303 -0.466 1.00 0.00 H new ATOM 0 HH12 ARG A 3 2.789 -9.737 1.031 1.00 0.00 H new ATOM 0 HH21 ARG A 3 1.112 -6.673 1.343 1.00 0.00 H new ATOM 0 HH22 ARG A 3 1.395 -8.274 2.036 1.00 0.00 H new ATOM 49 N TYR A 4 7.797 -4.551 -3.381 1.00 0.00 N ATOM 50 CA TYR A 4 8.747 -3.562 -3.706 1.00 0.00 C ATOM 51 C TYR A 4 8.038 -2.331 -4.236 1.00 0.00 C ATOM 52 O TYR A 4 6.818 -2.192 -4.077 1.00 0.00 O ATOM 53 CB TYR A 4 9.749 -4.098 -4.711 1.00 0.00 C ATOM 54 CG TYR A 4 10.747 -5.080 -4.144 1.00 0.00 C ATOM 55 CD1 TYR A 4 10.818 -6.384 -4.606 1.00 0.00 C ATOM 56 CD2 TYR A 4 11.631 -4.692 -3.138 1.00 0.00 C ATOM 57 CE1 TYR A 4 11.739 -7.272 -4.083 1.00 0.00 C ATOM 58 CE2 TYR A 4 12.547 -5.573 -2.617 1.00 0.00 C ATOM 59 CZ TYR A 4 12.600 -6.855 -3.090 1.00 0.00 C ATOM 60 OH TYR A 4 13.512 -7.734 -2.557 1.00 0.00 O ATOM 0 H TYR A 4 7.631 -5.231 -4.123 1.00 0.00 H new ATOM 0 HA TYR A 4 9.299 -3.283 -2.809 1.00 0.00 H new ATOM 0 HB2 TYR A 4 9.206 -4.581 -5.523 1.00 0.00 H new ATOM 0 HB3 TYR A 4 10.292 -3.259 -5.145 1.00 0.00 H new ATOM 0 HD1 TYR A 4 10.145 -6.711 -5.385 1.00 0.00 H new ATOM 0 HD2 TYR A 4 11.595 -3.680 -2.762 1.00 0.00 H new ATOM 0 HE1 TYR A 4 11.784 -8.287 -4.450 1.00 0.00 H new ATOM 0 HE2 TYR A 4 13.223 -5.255 -1.837 1.00 0.00 H new ATOM 0 HH TYR A 4 14.042 -7.279 -1.870 1.00 0.00 H new ATOM 70 N MET A 5 8.779 -1.437 -4.846 1.00 0.00 N ATOM 71 CA MET A 5 8.210 -0.204 -5.327 1.00 0.00 C ATOM 72 C MET A 5 7.196 -0.515 -6.406 1.00 0.00 C ATOM 73 O MET A 5 7.451 -1.346 -7.272 1.00 0.00 O ATOM 74 CB MET A 5 9.283 0.726 -5.880 1.00 0.00 C ATOM 75 CG MET A 5 8.835 2.164 -5.954 1.00 0.00 C ATOM 76 SD MET A 5 10.040 3.240 -6.730 1.00 0.00 S ATOM 77 CE MET A 5 9.351 4.822 -6.271 1.00 0.00 C ATOM 0 H MET A 5 9.778 -1.542 -5.020 1.00 0.00 H new ATOM 0 HA MET A 5 7.727 0.304 -4.492 1.00 0.00 H new ATOM 0 HB2 MET A 5 10.172 0.660 -5.253 1.00 0.00 H new ATOM 0 HB3 MET A 5 9.570 0.389 -6.876 1.00 0.00 H new ATOM 0 HG2 MET A 5 7.899 2.218 -6.509 1.00 0.00 H new ATOM 0 HG3 MET A 5 8.630 2.526 -4.947 1.00 0.00 H new ATOM 0 HE1 MET A 5 9.985 5.621 -6.656 1.00 0.00 H new ATOM 0 HE2 MET A 5 8.350 4.919 -6.691 1.00 0.00 H new ATOM 0 HE3 MET A 5 9.297 4.894 -5.185 1.00 0.00 H new ATOM 87 N PHE A 6 6.043 0.134 -6.302 1.00 0.00 N ATOM 88 CA PHE A 6 4.892 -0.019 -7.205 1.00 0.00 C ATOM 89 C PHE A 6 4.105 -1.292 -6.904 1.00 0.00 C ATOM 90 O PHE A 6 3.110 -1.596 -7.576 1.00 0.00 O ATOM 91 CB PHE A 6 5.263 0.085 -8.698 1.00 0.00 C ATOM 92 CG PHE A 6 5.994 1.350 -9.041 1.00 0.00 C ATOM 93 CD1 PHE A 6 5.319 2.547 -9.171 1.00 0.00 C ATOM 94 CD2 PHE A 6 7.364 1.336 -9.224 1.00 0.00 C ATOM 95 CE1 PHE A 6 6.001 3.706 -9.476 1.00 0.00 C ATOM 96 CE2 PHE A 6 8.046 2.480 -9.525 1.00 0.00 C ATOM 97 CZ PHE A 6 7.368 3.669 -9.652 1.00 0.00 C ATOM 0 H PHE A 6 5.870 0.810 -5.559 1.00 0.00 H new ATOM 0 HA PHE A 6 4.240 0.831 -7.003 1.00 0.00 H new ATOM 0 HB2 PHE A 6 5.882 -0.770 -8.972 1.00 0.00 H new ATOM 0 HB3 PHE A 6 4.354 0.025 -9.296 1.00 0.00 H new ATOM 0 HD1 PHE A 6 4.248 2.576 -9.033 1.00 0.00 H new ATOM 0 HD2 PHE A 6 7.904 0.405 -9.127 1.00 0.00 H new ATOM 0 HE1 PHE A 6 5.466 4.639 -9.577 1.00 0.00 H new ATOM 0 HE2 PHE A 6 9.117 2.451 -9.663 1.00 0.00 H new ATOM 0 HZ PHE A 6 7.906 4.575 -9.890 1.00 0.00 H new ATOM 107 N GLY A 7 4.544 -2.029 -5.896 1.00 0.00 N ATOM 108 CA GLY A 7 3.811 -3.184 -5.446 1.00 0.00 C ATOM 109 C GLY A 7 2.624 -2.733 -4.643 1.00 0.00 C ATOM 110 O GLY A 7 2.657 -1.645 -4.072 1.00 0.00 O ATOM 0 H GLY A 7 5.404 -1.842 -5.380 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.484 -3.777 -6.300 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.453 -3.824 -4.841 1.00 0.00 H new ATOM 114 N ASP A 8 1.603 -3.539 -4.590 1.00 0.00 N ATOM 115 CA ASP A 8 0.347 -3.164 -3.936 1.00 0.00 C ATOM 116 C ASP A 8 0.462 -3.195 -2.452 1.00 0.00 C ATOM 117 O ASP A 8 1.152 -4.062 -1.881 1.00 0.00 O ATOM 118 CB ASP A 8 -0.766 -4.071 -4.394 1.00 0.00 C ATOM 119 CG ASP A 8 -2.106 -3.786 -3.768 1.00 0.00 C ATOM 120 OD1 ASP A 8 -2.512 -4.511 -2.836 1.00 0.00 O ATOM 121 OD2 ASP A 8 -2.809 -2.865 -4.227 1.00 0.00 O ATOM 0 H ASP A 8 1.601 -4.476 -4.993 1.00 0.00 H new ATOM 0 HA ASP A 8 0.118 -2.138 -4.224 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -0.861 -3.989 -5.477 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -0.490 -5.102 -4.175 1.00 0.00 H new ATOM 126 N CYS A 9 -0.194 -2.274 -1.815 1.00 0.00 N ATOM 127 CA CYS A 9 -0.105 -2.189 -0.408 1.00 0.00 C ATOM 128 C CYS A 9 -1.361 -1.602 0.184 1.00 0.00 C ATOM 129 O CYS A 9 -2.120 -0.903 -0.503 1.00 0.00 O ATOM 130 CB CYS A 9 1.096 -1.331 -0.049 1.00 0.00 C ATOM 131 SG CYS A 9 0.950 0.431 -0.539 1.00 0.00 S ATOM 0 H CYS A 9 -0.794 -1.576 -2.255 1.00 0.00 H new ATOM 0 HA CYS A 9 0.013 -3.191 0.004 1.00 0.00 H new ATOM 0 HB2 CYS A 9 1.254 -1.383 1.028 1.00 0.00 H new ATOM 0 HB3 CYS A 9 1.982 -1.754 -0.522 1.00 0.00 H new ATOM 136 N GLU A 10 -1.608 -1.937 1.429 1.00 0.00 N ATOM 137 CA GLU A 10 -2.661 -1.341 2.204 1.00 0.00 C ATOM 138 C GLU A 10 -2.008 -0.533 3.306 1.00 0.00 C ATOM 139 O GLU A 10 -2.471 0.554 3.678 1.00 0.00 O ATOM 140 CB GLU A 10 -3.559 -2.411 2.817 1.00 0.00 C ATOM 141 CG GLU A 10 -4.354 -3.217 1.811 1.00 0.00 C ATOM 142 CD GLU A 10 -5.300 -2.354 1.023 1.00 0.00 C ATOM 143 OE1 GLU A 10 -6.313 -1.895 1.589 1.00 0.00 O ATOM 144 OE2 GLU A 10 -5.059 -2.117 -0.179 1.00 0.00 O ATOM 0 H GLU A 10 -1.073 -2.642 1.936 1.00 0.00 H new ATOM 0 HA GLU A 10 -3.282 -0.712 1.567 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.942 -3.092 3.403 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.252 -1.933 3.509 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.670 -3.722 1.129 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -4.917 -3.992 2.331 1.00 0.00 H new ATOM 151 N LYS A 11 -0.914 -1.068 3.808 1.00 0.00 N ATOM 152 CA LYS A 11 -0.139 -0.466 4.841 1.00 0.00 C ATOM 153 C LYS A 11 1.326 -0.711 4.558 1.00 0.00 C ATOM 154 O LYS A 11 1.663 -1.396 3.593 1.00 0.00 O ATOM 155 CB LYS A 11 -0.565 -0.988 6.211 1.00 0.00 C ATOM 156 CG LYS A 11 -0.533 -2.500 6.354 1.00 0.00 C ATOM 157 CD LYS A 11 -1.118 -2.947 7.685 1.00 0.00 C ATOM 158 CE LYS A 11 -2.604 -2.592 7.798 1.00 0.00 C ATOM 159 NZ LYS A 11 -3.174 -2.992 9.095 1.00 0.00 N ATOM 0 H LYS A 11 -0.539 -1.962 3.490 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.309 0.611 4.858 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.085 -0.551 6.969 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -1.576 -0.639 6.419 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.094 -2.956 5.538 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.495 -2.853 6.270 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.992 -4.024 7.795 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.568 -2.477 8.500 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.730 -1.518 7.663 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.155 -3.081 6.995 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.181 -2.732 9.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.078 -4.021 9.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -2.667 -2.506 9.862 1.00 0.00 H new ATOM 173 N ASP A 12 2.195 -0.191 5.394 1.00 0.00 N ATOM 174 CA ASP A 12 3.646 -0.260 5.141 1.00 0.00 C ATOM 175 C ASP A 12 4.167 -1.661 5.322 1.00 0.00 C ATOM 176 O ASP A 12 5.228 -2.001 4.817 1.00 0.00 O ATOM 177 CB ASP A 12 4.438 0.694 6.039 1.00 0.00 C ATOM 178 CG ASP A 12 4.002 2.123 5.923 1.00 0.00 C ATOM 179 OD1 ASP A 12 3.460 2.672 6.922 1.00 0.00 O ATOM 180 OD2 ASP A 12 4.149 2.729 4.851 1.00 0.00 O ATOM 0 H ASP A 12 1.939 0.287 6.258 1.00 0.00 H new ATOM 0 HA ASP A 12 3.788 0.047 4.105 1.00 0.00 H new ATOM 0 HB2 ASP A 12 4.335 0.374 7.076 1.00 0.00 H new ATOM 0 HB3 ASP A 12 5.496 0.623 5.787 1.00 0.00 H new ATOM 185 N GLU A 13 3.383 -2.489 6.009 1.00 0.00 N ATOM 186 CA GLU A 13 3.740 -3.892 6.274 1.00 0.00 C ATOM 187 C GLU A 13 3.815 -4.662 4.989 1.00 0.00 C ATOM 188 O GLU A 13 4.515 -5.672 4.883 1.00 0.00 O ATOM 189 CB GLU A 13 2.688 -4.567 7.127 1.00 0.00 C ATOM 190 CG GLU A 13 2.397 -3.865 8.436 1.00 0.00 C ATOM 191 CD GLU A 13 3.647 -3.530 9.202 1.00 0.00 C ATOM 192 OE1 GLU A 13 4.265 -4.444 9.787 1.00 0.00 O ATOM 193 OE2 GLU A 13 4.027 -2.338 9.250 1.00 0.00 O ATOM 0 H GLU A 13 2.482 -2.212 6.400 1.00 0.00 H new ATOM 0 HA GLU A 13 4.702 -3.885 6.787 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.764 -4.637 6.554 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.010 -5.586 7.340 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.841 -2.949 8.237 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.758 -4.499 9.050 1.00 0.00 H new ATOM 200 N ASP A 14 3.077 -4.189 4.026 1.00 0.00 N ATOM 201 CA ASP A 14 3.004 -4.820 2.748 1.00 0.00 C ATOM 202 C ASP A 14 4.282 -4.594 1.985 1.00 0.00 C ATOM 203 O ASP A 14 4.713 -5.433 1.209 1.00 0.00 O ATOM 204 CB ASP A 14 1.825 -4.278 1.948 1.00 0.00 C ATOM 205 CG ASP A 14 0.485 -4.562 2.573 1.00 0.00 C ATOM 206 OD1 ASP A 14 0.051 -5.713 2.533 1.00 0.00 O ATOM 207 OD2 ASP A 14 -0.173 -3.637 3.084 1.00 0.00 O ATOM 0 H ASP A 14 2.506 -3.348 4.111 1.00 0.00 H new ATOM 0 HA ASP A 14 2.861 -5.890 2.902 1.00 0.00 H new ATOM 0 HB2 ASP A 14 1.941 -3.200 1.833 1.00 0.00 H new ATOM 0 HB3 ASP A 14 1.848 -4.710 0.947 1.00 0.00 H new ATOM 212 N CYS A 15 4.909 -3.494 2.257 1.00 0.00 N ATOM 213 CA CYS A 15 6.102 -3.091 1.568 1.00 0.00 C ATOM 214 C CYS A 15 7.331 -3.599 2.293 1.00 0.00 C ATOM 215 O CYS A 15 7.257 -4.020 3.451 1.00 0.00 O ATOM 216 CB CYS A 15 6.149 -1.581 1.508 1.00 0.00 C ATOM 217 SG CYS A 15 4.617 -0.847 0.875 1.00 0.00 S ATOM 0 H CYS A 15 4.605 -2.837 2.975 1.00 0.00 H new ATOM 0 HA CYS A 15 6.090 -3.510 0.562 1.00 0.00 H new ATOM 0 HB2 CYS A 15 6.347 -1.190 2.506 1.00 0.00 H new ATOM 0 HB3 CYS A 15 6.981 -1.274 0.874 1.00 0.00 H new ATOM 222 N CYS A 16 8.438 -3.608 1.601 1.00 0.00 N ATOM 223 CA CYS A 16 9.706 -3.978 2.168 1.00 0.00 C ATOM 224 C CYS A 16 10.230 -2.898 3.142 1.00 0.00 C ATOM 225 O CYS A 16 9.618 -1.823 3.298 1.00 0.00 O ATOM 226 CB CYS A 16 10.696 -4.223 1.045 1.00 0.00 C ATOM 227 SG CYS A 16 10.152 -5.473 -0.174 1.00 0.00 S ATOM 0 H CYS A 16 8.485 -3.355 0.614 1.00 0.00 H new ATOM 0 HA CYS A 16 9.580 -4.892 2.748 1.00 0.00 H new ATOM 0 HB2 CYS A 16 10.880 -3.282 0.526 1.00 0.00 H new ATOM 0 HB3 CYS A 16 11.646 -4.541 1.476 1.00 0.00 H new ATOM 232 N LYS A 17 11.375 -3.180 3.745 1.00 0.00 N ATOM 233 CA LYS A 17 11.983 -2.345 4.798 1.00 0.00 C ATOM 234 C LYS A 17 12.230 -0.937 4.337 1.00 0.00 C ATOM 235 O LYS A 17 11.743 0.024 4.927 1.00 0.00 O ATOM 236 CB LYS A 17 13.317 -2.937 5.232 1.00 0.00 C ATOM 237 CG LYS A 17 13.243 -4.289 5.876 1.00 0.00 C ATOM 238 CD LYS A 17 12.546 -4.231 7.225 1.00 0.00 C ATOM 239 CE LYS A 17 12.520 -5.588 7.914 1.00 0.00 C ATOM 240 NZ LYS A 17 13.875 -6.080 8.243 1.00 0.00 N ATOM 0 H LYS A 17 11.926 -4.008 3.520 1.00 0.00 H new ATOM 0 HA LYS A 17 11.275 -2.325 5.627 1.00 0.00 H new ATOM 0 HB2 LYS A 17 13.966 -3.004 4.359 1.00 0.00 H new ATOM 0 HB3 LYS A 17 13.792 -2.247 5.930 1.00 0.00 H new ATOM 0 HG2 LYS A 17 12.709 -4.976 5.220 1.00 0.00 H new ATOM 0 HG3 LYS A 17 14.250 -4.687 6.003 1.00 0.00 H new ATOM 0 HD2 LYS A 17 13.054 -3.510 7.865 1.00 0.00 H new ATOM 0 HD3 LYS A 17 11.525 -3.874 7.090 1.00 0.00 H new ATOM 0 HE2 LYS A 17 11.931 -5.517 8.828 1.00 0.00 H new ATOM 0 HE3 LYS A 17 12.021 -6.311 7.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 13.801 -6.907 8.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 14.368 -6.351 7.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 14.410 -5.328 8.723 1.00 0.00 H new ATOM 254 N HIS A 18 12.965 -0.834 3.278 1.00 0.00 N ATOM 255 CA HIS A 18 13.376 0.458 2.711 1.00 0.00 C ATOM 256 C HIS A 18 12.253 1.149 1.924 1.00 0.00 C ATOM 257 O HIS A 18 12.515 2.058 1.145 1.00 0.00 O ATOM 258 CB HIS A 18 14.623 0.292 1.808 1.00 0.00 C ATOM 259 CG HIS A 18 15.893 -0.079 2.538 1.00 0.00 C ATOM 260 ND1 HIS A 18 17.007 0.732 2.606 1.00 0.00 N ATOM 261 CD2 HIS A 18 16.219 -1.205 3.215 1.00 0.00 C ATOM 262 CE1 HIS A 18 17.947 0.090 3.303 1.00 0.00 C ATOM 263 NE2 HIS A 18 17.520 -1.094 3.698 1.00 0.00 N ATOM 0 H HIS A 18 13.313 -1.640 2.759 1.00 0.00 H new ATOM 0 HA HIS A 18 13.622 1.098 3.558 1.00 0.00 H new ATOM 0 HB2 HIS A 18 14.413 -0.474 1.061 1.00 0.00 H new ATOM 0 HB3 HIS A 18 14.790 1.225 1.269 1.00 0.00 H new ATOM 0 HD2 HIS A 18 15.571 -2.057 3.358 1.00 0.00 H new ATOM 0 HE1 HIS A 18 18.928 0.488 3.516 1.00 0.00 H new ATOM 0 HE2 HIS A 18 18.036 -1.784 4.244 1.00 0.00 H new ATOM 271 N LEU A 19 11.019 0.770 2.163 1.00 0.00 N ATOM 272 CA LEU A 19 9.899 1.311 1.421 1.00 0.00 C ATOM 273 C LEU A 19 8.777 1.733 2.366 1.00 0.00 C ATOM 274 O LEU A 19 8.783 1.401 3.559 1.00 0.00 O ATOM 275 CB LEU A 19 9.377 0.248 0.439 1.00 0.00 C ATOM 276 CG LEU A 19 10.358 -0.240 -0.637 1.00 0.00 C ATOM 277 CD1 LEU A 19 9.837 -1.465 -1.302 1.00 0.00 C ATOM 278 CD2 LEU A 19 10.565 0.807 -1.692 1.00 0.00 C ATOM 0 H LEU A 19 10.762 0.083 2.872 1.00 0.00 H new ATOM 0 HA LEU A 19 10.235 2.190 0.871 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.048 -0.616 1.016 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.496 0.651 -0.061 1.00 0.00 H new ATOM 0 HG LEU A 19 11.303 -0.454 -0.138 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.545 -1.796 -2.061 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.705 -2.253 -0.561 1.00 0.00 H new ATOM 0 HD13 LEU A 19 8.878 -1.244 -1.772 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.264 0.435 -2.441 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.612 1.038 -2.168 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.970 1.710 -1.234 1.00 0.00 H new ATOM 290 N GLY A 20 7.841 2.460 1.823 1.00 0.00 N ATOM 291 CA GLY A 20 6.683 2.905 2.542 1.00 0.00 C ATOM 292 C GLY A 20 5.500 2.905 1.613 1.00 0.00 C ATOM 293 O GLY A 20 5.662 3.127 0.412 1.00 0.00 O ATOM 0 H GLY A 20 7.863 2.765 0.850 1.00 0.00 H new ATOM 0 HA2 GLY A 20 6.494 2.251 3.393 1.00 0.00 H new ATOM 0 HA3 GLY A 20 6.849 3.906 2.940 1.00 0.00 H new ATOM 297 N CYS A 21 4.347 2.669 2.129 1.00 0.00 N ATOM 298 CA CYS A 21 3.158 2.554 1.308 1.00 0.00 C ATOM 299 C CYS A 21 2.553 3.924 1.018 1.00 0.00 C ATOM 300 O CYS A 21 2.362 4.736 1.926 1.00 0.00 O ATOM 301 CB CYS A 21 2.134 1.639 2.011 1.00 0.00 C ATOM 302 SG CYS A 21 0.517 1.442 1.170 1.00 0.00 S ATOM 0 H CYS A 21 4.183 2.548 3.128 1.00 0.00 H new ATOM 0 HA CYS A 21 3.434 2.112 0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.581 0.652 2.130 1.00 0.00 H new ATOM 0 HB3 CYS A 21 1.954 2.031 3.012 1.00 0.00 H new ATOM 307 N LYS A 22 2.306 4.215 -0.235 1.00 0.00 N ATOM 308 CA LYS A 22 1.602 5.410 -0.578 1.00 0.00 C ATOM 309 C LYS A 22 0.160 5.153 -0.580 1.00 0.00 C ATOM 310 O LYS A 22 -0.356 4.451 -1.457 1.00 0.00 O ATOM 311 CB LYS A 22 2.008 6.023 -1.910 1.00 0.00 C ATOM 312 CG LYS A 22 3.279 6.806 -1.858 1.00 0.00 C ATOM 313 CD LYS A 22 3.214 7.877 -0.782 1.00 0.00 C ATOM 314 CE LYS A 22 4.331 8.913 -0.929 1.00 0.00 C ATOM 315 NZ LYS A 22 5.691 8.319 -1.003 1.00 0.00 N ATOM 0 H LYS A 22 2.584 3.637 -1.028 1.00 0.00 H new ATOM 0 HA LYS A 22 1.872 6.140 0.185 1.00 0.00 H new ATOM 0 HB2 LYS A 22 2.114 5.227 -2.647 1.00 0.00 H new ATOM 0 HB3 LYS A 22 1.206 6.675 -2.258 1.00 0.00 H new ATOM 0 HG2 LYS A 22 4.115 6.136 -1.659 1.00 0.00 H new ATOM 0 HG3 LYS A 22 3.465 7.269 -2.827 1.00 0.00 H new ATOM 0 HD2 LYS A 22 2.247 8.378 -0.829 1.00 0.00 H new ATOM 0 HD3 LYS A 22 3.283 7.408 0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 22 4.152 9.502 -1.829 1.00 0.00 H new ATOM 0 HE3 LYS A 22 4.290 9.601 -0.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.404 9.071 -0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 5.813 7.633 -0.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 5.810 7.836 -1.916 1.00 0.00 H new ATOM 329 N ARG A 23 -0.500 5.768 0.354 1.00 0.00 N ATOM 330 CA ARG A 23 -1.920 5.627 0.546 1.00 0.00 C ATOM 331 C ARG A 23 -2.697 6.364 -0.515 1.00 0.00 C ATOM 332 O ARG A 23 -3.910 6.207 -0.632 1.00 0.00 O ATOM 333 CB ARG A 23 -2.357 6.124 1.925 1.00 0.00 C ATOM 334 CG ARG A 23 -2.024 5.222 3.104 1.00 0.00 C ATOM 335 CD ARG A 23 -0.551 5.100 3.422 1.00 0.00 C ATOM 336 NE ARG A 23 -0.355 4.246 4.612 1.00 0.00 N ATOM 337 CZ ARG A 23 0.822 3.855 5.111 1.00 0.00 C ATOM 338 NH1 ARG A 23 1.939 4.146 4.483 1.00 0.00 N ATOM 339 NH2 ARG A 23 0.869 3.143 6.236 1.00 0.00 N ATOM 0 H ARG A 23 -0.059 6.399 1.023 1.00 0.00 H new ATOM 0 HA ARG A 23 -2.136 4.561 0.471 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -1.898 7.097 2.099 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.436 6.279 1.907 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -2.540 5.599 3.987 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -2.420 4.227 2.903 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -0.021 4.675 2.569 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -0.127 6.088 3.601 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.194 3.926 5.096 1.00 0.00 H new ATOM 0 HH11 ARG A 23 1.911 4.673 3.610 1.00 0.00 H new ATOM 0 HH12 ARG A 23 2.834 3.845 4.869 1.00 0.00 H new ATOM 0 HH21 ARG A 23 0.006 2.895 6.719 1.00 0.00 H new ATOM 0 HH22 ARG A 23 1.768 2.846 6.614 1.00 0.00 H new ATOM 353 N LYS A 24 -2.010 7.150 -1.290 1.00 0.00 N ATOM 354 CA LYS A 24 -2.663 7.926 -2.305 1.00 0.00 C ATOM 355 C LYS A 24 -2.717 7.103 -3.565 1.00 0.00 C ATOM 356 O LYS A 24 -3.637 7.213 -4.374 1.00 0.00 O ATOM 357 CB LYS A 24 -1.886 9.232 -2.562 1.00 0.00 C ATOM 358 CG LYS A 24 -2.561 10.202 -3.530 1.00 0.00 C ATOM 359 CD LYS A 24 -3.851 10.766 -2.948 1.00 0.00 C ATOM 360 CE LYS A 24 -4.567 11.698 -3.924 1.00 0.00 C ATOM 361 NZ LYS A 24 -5.072 10.991 -5.126 1.00 0.00 N ATOM 0 H LYS A 24 -0.999 7.271 -1.240 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.671 8.188 -1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -1.733 9.740 -1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -0.900 8.980 -2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -1.878 11.019 -3.763 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -2.777 9.690 -4.468 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.515 9.945 -2.679 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.626 11.308 -2.029 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.401 12.180 -3.414 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -3.883 12.488 -4.233 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -5.663 11.638 -5.686 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -4.269 10.669 -5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.639 10.170 -4.833 1.00 0.00 H new ATOM 375 N MET A 25 -1.741 6.244 -3.698 1.00 0.00 N ATOM 376 CA MET A 25 -1.552 5.507 -4.916 1.00 0.00 C ATOM 377 C MET A 25 -1.820 4.017 -4.738 1.00 0.00 C ATOM 378 O MET A 25 -2.066 3.302 -5.708 1.00 0.00 O ATOM 379 CB MET A 25 -0.139 5.743 -5.408 1.00 0.00 C ATOM 380 CG MET A 25 0.207 7.208 -5.644 1.00 0.00 C ATOM 381 SD MET A 25 -0.871 8.011 -6.848 1.00 0.00 S ATOM 382 CE MET A 25 -0.427 7.137 -8.344 1.00 0.00 C ATOM 0 H MET A 25 -1.059 6.037 -2.968 1.00 0.00 H new ATOM 0 HA MET A 25 -2.272 5.862 -5.653 1.00 0.00 H new ATOM 0 HB2 MET A 25 0.560 5.329 -4.681 1.00 0.00 H new ATOM 0 HB3 MET A 25 0.006 5.193 -6.338 1.00 0.00 H new ATOM 0 HG2 MET A 25 0.147 7.745 -4.698 1.00 0.00 H new ATOM 0 HG3 MET A 25 1.239 7.280 -5.986 1.00 0.00 H new ATOM 0 HE1 MET A 25 -0.845 7.656 -9.206 1.00 0.00 H new ATOM 0 HE2 MET A 25 0.659 7.099 -8.435 1.00 0.00 H new ATOM 0 HE3 MET A 25 -0.823 6.122 -8.304 1.00 0.00 H new ATOM 392 N LYS A 26 -1.760 3.575 -3.490 1.00 0.00 N ATOM 393 CA LYS A 26 -1.944 2.181 -3.071 1.00 0.00 C ATOM 394 C LYS A 26 -0.794 1.321 -3.515 1.00 0.00 C ATOM 395 O LYS A 26 -0.941 0.125 -3.806 1.00 0.00 O ATOM 396 CB LYS A 26 -3.307 1.604 -3.475 1.00 0.00 C ATOM 397 CG LYS A 26 -4.490 2.373 -2.884 1.00 0.00 C ATOM 398 CD LYS A 26 -4.361 2.528 -1.364 1.00 0.00 C ATOM 399 CE LYS A 26 -4.381 1.184 -0.625 1.00 0.00 C ATOM 400 NZ LYS A 26 -5.632 0.419 -0.833 1.00 0.00 N ATOM 0 H LYS A 26 -1.574 4.199 -2.705 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.947 2.179 -1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.387 1.607 -4.562 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.363 0.564 -3.155 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.552 3.358 -3.347 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.418 1.851 -3.120 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.432 3.050 -1.134 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.176 3.151 -0.997 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.536 0.582 -0.958 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.245 1.362 0.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.407 -0.590 -0.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.257 0.545 -0.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.112 0.764 -1.689 1.00 0.00 H new ATOM 414 N TYR A 27 0.367 1.912 -3.473 1.00 0.00 N ATOM 415 CA TYR A 27 1.579 1.191 -3.846 1.00 0.00 C ATOM 416 C TYR A 27 2.744 1.599 -3.007 1.00 0.00 C ATOM 417 O TYR A 27 2.752 2.687 -2.419 1.00 0.00 O ATOM 418 CB TYR A 27 1.951 1.245 -5.359 1.00 0.00 C ATOM 419 CG TYR A 27 2.363 2.594 -5.952 1.00 0.00 C ATOM 420 CD1 TYR A 27 3.530 3.242 -5.542 1.00 0.00 C ATOM 421 CD2 TYR A 27 1.614 3.192 -6.945 1.00 0.00 C ATOM 422 CE1 TYR A 27 3.923 4.438 -6.089 1.00 0.00 C ATOM 423 CE2 TYR A 27 2.004 4.397 -7.501 1.00 0.00 C ATOM 424 CZ TYR A 27 3.158 5.015 -7.065 1.00 0.00 C ATOM 425 OH TYR A 27 3.544 6.220 -7.612 1.00 0.00 O ATOM 0 H TYR A 27 0.513 2.881 -3.189 1.00 0.00 H new ATOM 0 HA TYR A 27 1.334 0.148 -3.647 1.00 0.00 H new ATOM 0 HB2 TYR A 27 2.768 0.543 -5.527 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.095 0.879 -5.926 1.00 0.00 H new ATOM 0 HD1 TYR A 27 4.140 2.790 -4.774 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.711 2.713 -7.293 1.00 0.00 H new ATOM 0 HE1 TYR A 27 4.829 4.919 -5.751 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.406 4.854 -8.276 1.00 0.00 H new ATOM 0 HH TYR A 27 2.894 6.494 -8.292 1.00 0.00 H new ATOM 435 N CYS A 28 3.724 0.762 -2.985 1.00 0.00 N ATOM 436 CA CYS A 28 4.900 0.991 -2.210 1.00 0.00 C ATOM 437 C CYS A 28 5.834 1.948 -2.919 1.00 0.00 C ATOM 438 O CYS A 28 6.123 1.797 -4.113 1.00 0.00 O ATOM 439 CB CYS A 28 5.597 -0.327 -1.919 1.00 0.00 C ATOM 440 SG CYS A 28 4.550 -1.516 -1.031 1.00 0.00 S ATOM 0 H CYS A 28 3.734 -0.112 -3.510 1.00 0.00 H new ATOM 0 HA CYS A 28 4.610 1.448 -1.264 1.00 0.00 H new ATOM 0 HB2 CYS A 28 5.923 -0.772 -2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 28 6.494 -0.133 -1.330 1.00 0.00 H new ATOM 445 N ALA A 29 6.259 2.933 -2.204 1.00 0.00 N ATOM 446 CA ALA A 29 7.189 3.908 -2.668 1.00 0.00 C ATOM 447 C ALA A 29 8.375 3.837 -1.739 1.00 0.00 C ATOM 448 O ALA A 29 8.385 2.991 -0.853 1.00 0.00 O ATOM 449 CB ALA A 29 6.552 5.279 -2.638 1.00 0.00 C ATOM 0 H ALA A 29 5.957 3.088 -1.242 1.00 0.00 H new ATOM 0 HA ALA A 29 7.497 3.720 -3.697 1.00 0.00 H new ATOM 0 HB1 ALA A 29 7.267 6.020 -2.994 1.00 0.00 H new ATOM 0 HB2 ALA A 29 5.672 5.286 -3.282 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.256 5.521 -1.617 1.00 0.00 H new ATOM 455 N TRP A 30 9.340 4.715 -1.879 1.00 0.00 N ATOM 456 CA TRP A 30 10.537 4.641 -1.043 1.00 0.00 C ATOM 457 C TRP A 30 10.314 5.121 0.375 1.00 0.00 C ATOM 458 O TRP A 30 11.191 4.982 1.241 1.00 0.00 O ATOM 459 CB TRP A 30 11.735 5.323 -1.689 1.00 0.00 C ATOM 460 CG TRP A 30 12.211 4.609 -2.903 1.00 0.00 C ATOM 461 CD1 TRP A 30 12.037 4.960 -4.191 1.00 0.00 C ATOM 462 CD2 TRP A 30 12.930 3.399 -2.913 1.00 0.00 C ATOM 463 NE1 TRP A 30 12.610 4.024 -5.008 1.00 0.00 N ATOM 464 CE2 TRP A 30 13.170 3.050 -4.235 1.00 0.00 C ATOM 465 CE3 TRP A 30 13.386 2.593 -1.914 1.00 0.00 C ATOM 466 CZ2 TRP A 30 13.863 1.892 -4.584 1.00 0.00 C ATOM 467 CZ3 TRP A 30 14.076 1.442 -2.230 1.00 0.00 C ATOM 468 CH2 TRP A 30 14.311 1.099 -3.561 1.00 0.00 C ATOM 0 H TRP A 30 9.331 5.482 -2.551 1.00 0.00 H new ATOM 0 HA TRP A 30 10.770 3.579 -0.966 1.00 0.00 H new ATOM 0 HB2 TRP A 30 11.467 6.346 -1.955 1.00 0.00 H new ATOM 0 HB3 TRP A 30 12.548 5.384 -0.965 1.00 0.00 H new ATOM 0 HD1 TRP A 30 11.522 5.847 -4.529 1.00 0.00 H new ATOM 0 HE1 TRP A 30 12.617 4.050 -6.028 1.00 0.00 H new ATOM 0 HE3 TRP A 30 13.208 2.854 -0.881 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 14.039 1.631 -5.617 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 14.438 0.801 -1.440 1.00 0.00 H new ATOM 0 HH2 TRP A 30 14.855 0.194 -3.789 1.00 0.00 H new ATOM 479 N ASP A 31 9.151 5.641 0.620 1.00 0.00 N ATOM 480 CA ASP A 31 8.769 6.139 1.879 1.00 0.00 C ATOM 481 C ASP A 31 7.289 6.403 1.767 1.00 0.00 C ATOM 482 O ASP A 31 6.740 6.427 0.657 1.00 0.00 O ATOM 483 CB ASP A 31 9.540 7.434 2.173 1.00 0.00 C ATOM 484 CG ASP A 31 9.445 7.920 3.612 1.00 0.00 C ATOM 485 OD1 ASP A 31 10.476 7.916 4.319 1.00 0.00 O ATOM 486 OD2 ASP A 31 8.368 8.309 4.064 1.00 0.00 O ATOM 0 H ASP A 31 8.422 5.727 -0.089 1.00 0.00 H new ATOM 0 HA ASP A 31 8.986 5.445 2.691 1.00 0.00 H new ATOM 0 HB2 ASP A 31 10.590 7.279 1.925 1.00 0.00 H new ATOM 0 HB3 ASP A 31 9.169 8.219 1.514 1.00 0.00 H new