USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 191 hydrogens (2 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 7 THR OG1 : rot 180:sc= 0.871 USER MOD Set 1.2: A 12 LYS NZ :NH3+ 163:sc= 2.01 (180deg=-0.245!) USER MOD Set 1.3: A 13 GLN : amide:sc= -0.242 K(o=3.8,f=3) USER MOD Set 1.4: A 22 TYR OH : rot -120:sc= 1.19 USER MOD Single : A 1 HIS : no HD1:sc= -0.0664 X(o=-0.066,f=-0.18) USER MOD Single : A 1 HIS N :NH3+ -105:sc= 0.125 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.924 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0.00492 USER MOD Single : A 20 HIS : no HD1:sc= -0.0106 X(o=-0.011,f=-0.014) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 11.018 -3.646 7.404 1.00 0.00 N ATOM 2 CA HIS A 1 11.819 -4.343 6.403 1.00 0.00 C ATOM 3 C HIS A 1 10.903 -5.249 5.597 1.00 0.00 C ATOM 4 O HIS A 1 9.855 -5.668 6.096 1.00 0.00 O ATOM 5 CB HIS A 1 12.942 -5.175 7.086 1.00 0.00 C ATOM 6 CG HIS A 1 13.851 -5.929 6.130 1.00 0.00 C ATOM 7 ND1 HIS A 1 13.605 -7.215 5.691 1.00 0.00 N ATOM 8 CD2 HIS A 1 15.007 -5.549 5.525 1.00 0.00 C ATOM 9 CE1 HIS A 1 14.577 -7.576 4.863 1.00 0.00 C ATOM 10 NE2 HIS A 1 15.467 -6.600 4.721 1.00 0.00 N ATOM 0 H1 HIS A 1 10.880 -2.658 7.111 1.00 0.00 H new ATOM 0 H2 HIS A 1 10.093 -4.113 7.495 1.00 0.00 H new ATOM 0 H3 HIS A 1 11.509 -3.670 8.320 1.00 0.00 H new ATOM 0 HA HIS A 1 12.296 -3.618 5.743 1.00 0.00 H new ATOM 0 HB2 HIS A 1 13.552 -4.506 7.693 1.00 0.00 H new ATOM 0 HB3 HIS A 1 12.481 -5.891 7.767 1.00 0.00 H new ATOM 0 HD2 HIS A 1 15.492 -4.592 5.645 1.00 0.00 H new ATOM 0 HE1 HIS A 1 14.637 -8.535 4.370 1.00 0.00 H new ATOM 0 HE2 HIS A 1 16.310 -6.613 4.146 1.00 0.00 H new ATOM 20 N GLY A 2 11.281 -5.533 4.370 1.00 0.00 N ATOM 21 CA GLY A 2 10.511 -6.408 3.547 1.00 0.00 C ATOM 22 C GLY A 2 10.904 -6.294 2.101 1.00 0.00 C ATOM 23 O GLY A 2 12.101 -6.376 1.766 1.00 0.00 O ATOM 0 H GLY A 2 12.123 -5.163 3.928 1.00 0.00 H new ATOM 0 HA2 GLY A 2 10.646 -7.436 3.882 1.00 0.00 H new ATOM 0 HA3 GLY A 2 9.452 -6.174 3.657 1.00 0.00 H new ATOM 27 N GLU A 3 9.927 -6.066 1.257 1.00 0.00 N ATOM 28 CA GLU A 3 10.109 -5.971 -0.179 1.00 0.00 C ATOM 29 C GLU A 3 8.896 -5.238 -0.764 1.00 0.00 C ATOM 30 O GLU A 3 7.988 -4.854 -0.011 1.00 0.00 O ATOM 31 CB GLU A 3 10.242 -7.385 -0.759 1.00 0.00 C ATOM 32 CG GLU A 3 9.049 -8.257 -0.451 1.00 0.00 C ATOM 33 CD GLU A 3 9.274 -9.707 -0.732 1.00 0.00 C ATOM 34 OE1 GLU A 3 9.249 -10.112 -1.900 1.00 0.00 O ATOM 35 OE2 GLU A 3 9.457 -10.490 0.226 1.00 0.00 O ATOM 0 H GLU A 3 8.959 -5.938 1.552 1.00 0.00 H new ATOM 0 HA GLU A 3 11.013 -5.416 -0.430 1.00 0.00 H new ATOM 0 HB2 GLU A 3 10.369 -7.319 -1.840 1.00 0.00 H new ATOM 0 HB3 GLU A 3 11.142 -7.854 -0.360 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.784 -8.137 0.600 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.197 -7.911 -1.036 1.00 0.00 H new ATOM 42 N GLY A 4 8.846 -5.067 -2.065 1.00 0.00 N ATOM 43 CA GLY A 4 7.756 -4.322 -2.674 1.00 0.00 C ATOM 44 C GLY A 4 6.566 -5.190 -3.046 1.00 0.00 C ATOM 45 O GLY A 4 6.118 -5.172 -4.194 1.00 0.00 O ATOM 0 H GLY A 4 9.538 -5.428 -2.721 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.428 -3.544 -1.985 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.124 -3.820 -3.569 1.00 0.00 H new ATOM 49 N THR A 5 6.040 -5.926 -2.091 1.00 0.00 N ATOM 50 CA THR A 5 4.916 -6.808 -2.339 1.00 0.00 C ATOM 51 C THR A 5 3.608 -6.033 -2.379 1.00 0.00 C ATOM 52 O THR A 5 2.934 -5.976 -3.415 1.00 0.00 O ATOM 53 CB THR A 5 4.810 -7.892 -1.248 1.00 0.00 C ATOM 54 OG1 THR A 5 6.056 -8.579 -1.140 1.00 0.00 O ATOM 55 CG2 THR A 5 3.698 -8.897 -1.564 1.00 0.00 C ATOM 0 H THR A 5 6.375 -5.932 -1.128 1.00 0.00 H new ATOM 0 HA THR A 5 5.090 -7.279 -3.307 1.00 0.00 H new ATOM 0 HB THR A 5 4.567 -7.403 -0.305 1.00 0.00 H new ATOM 0 HG1 THR A 5 5.991 -9.267 -0.446 1.00 0.00 H new ATOM 0 HG21 THR A 5 3.651 -9.647 -0.775 1.00 0.00 H new ATOM 0 HG22 THR A 5 2.743 -8.375 -1.626 1.00 0.00 H new ATOM 0 HG23 THR A 5 3.908 -9.385 -2.516 1.00 0.00 H new ATOM 63 N PHE A 6 3.264 -5.420 -1.276 1.00 0.00 N ATOM 64 CA PHE A 6 2.003 -4.774 -1.168 1.00 0.00 C ATOM 65 C PHE A 6 2.231 -3.324 -0.844 1.00 0.00 C ATOM 66 O PHE A 6 2.771 -2.985 0.205 1.00 0.00 O ATOM 67 CB PHE A 6 1.172 -5.455 -0.082 1.00 0.00 C ATOM 68 CG PHE A 6 -0.298 -5.169 -0.153 1.00 0.00 C ATOM 69 CD1 PHE A 6 -1.113 -5.949 -0.951 1.00 0.00 C ATOM 70 CD2 PHE A 6 -0.871 -4.147 0.579 1.00 0.00 C ATOM 71 CE1 PHE A 6 -2.463 -5.718 -1.020 1.00 0.00 C ATOM 72 CE2 PHE A 6 -2.226 -3.909 0.514 1.00 0.00 C ATOM 73 CZ PHE A 6 -3.026 -4.696 -0.288 1.00 0.00 C ATOM 0 H PHE A 6 3.849 -5.360 -0.443 1.00 0.00 H new ATOM 0 HA PHE A 6 1.456 -4.845 -2.108 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.323 -6.532 -0.148 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.544 -5.140 0.893 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.680 -6.752 -1.529 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.250 -3.528 1.209 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -3.085 -6.338 -1.649 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -2.662 -3.107 1.091 1.00 0.00 H new ATOM 0 HZ PHE A 6 -4.089 -4.512 -0.342 1.00 0.00 H new ATOM 83 N THR A 7 1.871 -2.489 -1.753 1.00 0.00 N ATOM 84 CA THR A 7 2.050 -1.085 -1.601 1.00 0.00 C ATOM 85 C THR A 7 0.720 -0.413 -1.218 1.00 0.00 C ATOM 86 O THR A 7 0.713 0.640 -0.614 1.00 0.00 O ATOM 87 CB THR A 7 2.635 -0.469 -2.919 1.00 0.00 C ATOM 88 OG1 THR A 7 2.914 0.929 -2.769 1.00 0.00 O ATOM 89 CG2 THR A 7 1.690 -0.671 -4.102 1.00 0.00 C ATOM 0 H THR A 7 1.438 -2.763 -2.635 1.00 0.00 H new ATOM 0 HA THR A 7 2.762 -0.904 -0.796 1.00 0.00 H new ATOM 0 HB THR A 7 3.568 -0.996 -3.119 1.00 0.00 H new ATOM 0 HG1 THR A 7 3.279 1.282 -3.608 1.00 0.00 H new ATOM 0 HG21 THR A 7 2.129 -0.231 -4.998 1.00 0.00 H new ATOM 0 HG22 THR A 7 1.530 -1.737 -4.262 1.00 0.00 H new ATOM 0 HG23 THR A 7 0.735 -0.189 -3.892 1.00 0.00 H new ATOM 97 N SER A 8 -0.385 -1.102 -1.475 1.00 0.00 N ATOM 98 CA SER A 8 -1.743 -0.549 -1.321 1.00 0.00 C ATOM 99 C SER A 8 -2.182 -0.285 0.144 1.00 0.00 C ATOM 100 O SER A 8 -3.353 -0.005 0.397 1.00 0.00 O ATOM 101 CB SER A 8 -2.729 -1.480 -2.005 1.00 0.00 C ATOM 102 OG SER A 8 -2.314 -1.755 -3.346 1.00 0.00 O ATOM 0 H SER A 8 -0.374 -2.069 -1.799 1.00 0.00 H new ATOM 0 HA SER A 8 -1.730 0.435 -1.789 1.00 0.00 H new ATOM 0 HB2 SER A 8 -2.807 -2.412 -1.444 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.721 -1.028 -2.011 1.00 0.00 H new ATOM 0 HG SER A 8 -2.960 -2.357 -3.771 1.00 0.00 H new ATOM 108 N ASP A 9 -1.257 -0.366 1.084 1.00 0.00 N ATOM 109 CA ASP A 9 -1.554 -0.065 2.479 1.00 0.00 C ATOM 110 C ASP A 9 -1.866 1.402 2.625 1.00 0.00 C ATOM 111 O ASP A 9 -1.057 2.251 2.241 1.00 0.00 O ATOM 112 CB ASP A 9 -0.394 -0.428 3.407 1.00 0.00 C ATOM 113 CG ASP A 9 -0.242 -1.902 3.651 1.00 0.00 C ATOM 114 OD1 ASP A 9 0.430 -2.576 2.873 1.00 0.00 O ATOM 115 OD2 ASP A 9 -0.773 -2.407 4.655 1.00 0.00 O ATOM 0 H ASP A 9 -0.290 -0.638 0.909 1.00 0.00 H new ATOM 0 HA ASP A 9 -2.415 -0.669 2.768 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.532 -0.044 2.980 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.537 0.075 4.363 1.00 0.00 H new ATOM 120 N CYS A 10 -3.003 1.697 3.204 1.00 0.00 N ATOM 121 CA CYS A 10 -3.492 3.059 3.334 1.00 0.00 C ATOM 122 C CYS A 10 -2.516 3.915 4.137 1.00 0.00 C ATOM 123 O CYS A 10 -2.139 5.022 3.715 1.00 0.00 O ATOM 124 CB CYS A 10 -4.872 3.063 3.989 1.00 0.00 C ATOM 125 SG CYS A 10 -5.657 4.699 4.052 1.00 0.00 S ATOM 0 H CYS A 10 -3.626 0.996 3.604 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.576 3.490 2.336 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.523 2.380 3.444 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.782 2.676 5.004 1.00 0.00 H new ATOM 130 N SER A 11 -2.042 3.367 5.241 1.00 0.00 N ATOM 131 CA SER A 11 -1.114 4.041 6.103 1.00 0.00 C ATOM 132 C SER A 11 0.197 4.301 5.362 1.00 0.00 C ATOM 133 O SER A 11 0.822 5.345 5.523 1.00 0.00 O ATOM 134 CB SER A 11 -0.880 3.179 7.344 1.00 0.00 C ATOM 135 OG SER A 11 -0.537 1.851 6.967 1.00 0.00 O ATOM 0 H SER A 11 -2.298 2.432 5.559 1.00 0.00 H new ATOM 0 HA SER A 11 -1.521 5.005 6.409 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.082 3.610 7.949 1.00 0.00 H new ATOM 0 HB3 SER A 11 -1.778 3.168 7.962 1.00 0.00 H new ATOM 0 HG SER A 11 -0.388 1.311 7.771 1.00 0.00 H new ATOM 141 N LYS A 12 0.541 3.377 4.489 1.00 0.00 N ATOM 142 CA LYS A 12 1.763 3.412 3.738 1.00 0.00 C ATOM 143 C LYS A 12 1.650 4.463 2.636 1.00 0.00 C ATOM 144 O LYS A 12 2.597 5.192 2.371 1.00 0.00 O ATOM 145 CB LYS A 12 2.017 2.000 3.191 1.00 0.00 C ATOM 146 CG LYS A 12 3.357 1.730 2.529 1.00 0.00 C ATOM 147 CD LYS A 12 3.345 2.047 1.061 1.00 0.00 C ATOM 148 CE LYS A 12 4.675 1.705 0.434 1.00 0.00 C ATOM 149 NZ LYS A 12 4.684 1.967 -1.010 1.00 0.00 N ATOM 0 H LYS A 12 -0.040 2.565 4.283 1.00 0.00 H new ATOM 0 HA LYS A 12 2.613 3.698 4.358 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.902 1.295 4.015 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.234 1.775 2.467 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.128 2.324 3.020 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.624 0.683 2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.550 1.487 0.569 1.00 0.00 H new ATOM 0 HD3 LYS A 12 3.128 3.105 0.913 1.00 0.00 H new ATOM 0 HE2 LYS A 12 5.462 2.287 0.913 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.901 0.654 0.613 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.666 2.000 -1.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.171 1.209 -1.504 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 4.221 2.879 -1.200 1.00 0.00 H new ATOM 163 N GLN A 13 0.472 4.568 2.025 1.00 0.00 N ATOM 164 CA GLN A 13 0.240 5.552 1.000 1.00 0.00 C ATOM 165 C GLN A 13 0.245 6.954 1.593 1.00 0.00 C ATOM 166 O GLN A 13 0.709 7.915 0.965 1.00 0.00 O ATOM 167 CB GLN A 13 -1.061 5.271 0.242 1.00 0.00 C ATOM 168 CG GLN A 13 -1.053 3.945 -0.517 1.00 0.00 C ATOM 169 CD GLN A 13 0.129 3.842 -1.458 1.00 0.00 C ATOM 170 OE1 GLN A 13 0.069 4.226 -2.620 1.00 0.00 O ATOM 171 NE2 GLN A 13 1.198 3.333 -0.965 1.00 0.00 N ATOM 0 H GLN A 13 -0.332 3.976 2.231 1.00 0.00 H new ATOM 0 HA GLN A 13 1.055 5.488 0.279 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -1.891 5.270 0.949 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -1.244 6.082 -0.463 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.024 3.119 0.194 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -1.979 3.845 -1.084 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.214 3.023 0.007 1.00 0.00 H new ATOM 0 HE22 GLN A 13 2.032 3.238 -1.545 1.00 0.00 H new ATOM 180 N CYS A 14 -0.252 7.067 2.798 1.00 0.00 N ATOM 181 CA CYS A 14 -0.225 8.323 3.503 1.00 0.00 C ATOM 182 C CYS A 14 1.193 8.671 3.934 1.00 0.00 C ATOM 183 O CYS A 14 1.591 9.824 3.871 1.00 0.00 O ATOM 184 CB CYS A 14 -1.180 8.309 4.681 1.00 0.00 C ATOM 185 SG CYS A 14 -2.923 8.105 4.198 1.00 0.00 S ATOM 0 H CYS A 14 -0.683 6.300 3.314 1.00 0.00 H new ATOM 0 HA CYS A 14 -0.563 9.103 2.821 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.901 7.500 5.356 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -1.072 9.240 5.238 1.00 0.00 H new ATOM 190 N GLU A 15 1.983 7.671 4.315 1.00 0.00 N ATOM 191 CA GLU A 15 3.371 7.924 4.678 1.00 0.00 C ATOM 192 C GLU A 15 4.203 8.318 3.459 1.00 0.00 C ATOM 193 O GLU A 15 5.181 9.055 3.580 1.00 0.00 O ATOM 194 CB GLU A 15 4.002 6.759 5.443 1.00 0.00 C ATOM 195 CG GLU A 15 3.387 6.519 6.817 1.00 0.00 C ATOM 196 CD GLU A 15 3.327 7.779 7.650 1.00 0.00 C ATOM 197 OE1 GLU A 15 4.385 8.318 8.035 1.00 0.00 O ATOM 198 OE2 GLU A 15 2.215 8.267 7.931 1.00 0.00 O ATOM 0 H GLU A 15 1.692 6.696 4.379 1.00 0.00 H new ATOM 0 HA GLU A 15 3.366 8.772 5.363 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.904 5.851 4.848 1.00 0.00 H new ATOM 0 HB3 GLU A 15 5.069 6.950 5.561 1.00 0.00 H new ATOM 0 HG2 GLU A 15 2.381 6.118 6.696 1.00 0.00 H new ATOM 0 HG3 GLU A 15 3.969 5.765 7.346 1.00 0.00 H new ATOM 205 N GLU A 16 3.805 7.837 2.281 1.00 0.00 N ATOM 206 CA GLU A 16 4.434 8.275 1.043 1.00 0.00 C ATOM 207 C GLU A 16 4.004 9.696 0.711 1.00 0.00 C ATOM 208 O GLU A 16 4.711 10.431 0.030 1.00 0.00 O ATOM 209 CB GLU A 16 4.129 7.346 -0.132 1.00 0.00 C ATOM 210 CG GLU A 16 4.757 5.977 -0.011 1.00 0.00 C ATOM 211 CD GLU A 16 4.707 5.200 -1.302 1.00 0.00 C ATOM 212 OE1 GLU A 16 5.650 5.317 -2.113 1.00 0.00 O ATOM 213 OE2 GLU A 16 3.764 4.418 -1.519 1.00 0.00 O ATOM 0 H GLU A 16 3.059 7.152 2.162 1.00 0.00 H new ATOM 0 HA GLU A 16 5.512 8.245 1.204 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.049 7.232 -0.221 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.477 7.814 -1.052 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.795 6.084 0.304 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.244 5.413 0.768 1.00 0.00 H new ATOM 220 N GLY A 17 2.842 10.067 1.191 1.00 0.00 N ATOM 221 CA GLY A 17 2.365 11.401 1.002 1.00 0.00 C ATOM 222 C GLY A 17 1.402 11.522 -0.141 1.00 0.00 C ATOM 223 O GLY A 17 1.320 12.567 -0.770 1.00 0.00 O ATOM 0 H GLY A 17 2.214 9.458 1.715 1.00 0.00 H new ATOM 0 HA2 GLY A 17 1.879 11.740 1.917 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.213 12.063 0.827 1.00 0.00 H new ATOM 227 N ILE A 18 0.688 10.466 -0.445 1.00 0.00 N ATOM 228 CA ILE A 18 -0.290 10.538 -1.480 1.00 0.00 C ATOM 229 C ILE A 18 -1.710 10.567 -0.978 1.00 0.00 C ATOM 230 O ILE A 18 -2.277 11.646 -0.830 1.00 0.00 O ATOM 231 CB ILE A 18 -0.060 9.566 -2.655 1.00 0.00 C ATOM 232 CG1 ILE A 18 0.446 8.200 -2.183 1.00 0.00 C ATOM 233 CG2 ILE A 18 0.875 10.190 -3.688 1.00 0.00 C ATOM 234 CD1 ILE A 18 0.789 7.268 -3.314 1.00 0.00 C ATOM 0 H ILE A 18 0.771 9.557 0.011 1.00 0.00 H new ATOM 0 HA ILE A 18 -0.130 11.521 -1.922 1.00 0.00 H new ATOM 0 HB ILE A 18 -1.023 9.388 -3.133 1.00 0.00 H new ATOM 0 HG12 ILE A 18 1.328 8.343 -1.559 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.315 7.735 -1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 18 1.027 9.491 -4.511 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.433 11.110 -4.070 1.00 0.00 H new ATOM 0 HG23 ILE A 18 1.834 10.415 -3.222 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.141 6.319 -2.909 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -0.097 7.096 -3.925 1.00 0.00 H new ATOM 0 HD13 ILE A 18 1.572 7.713 -3.928 1.00 0.00 H new ATOM 246 N GLY A 19 -2.291 9.415 -0.695 1.00 0.00 N ATOM 247 CA GLY A 19 -3.682 9.396 -0.245 1.00 0.00 C ATOM 248 C GLY A 19 -4.634 9.763 -1.377 1.00 0.00 C ATOM 249 O GLY A 19 -5.780 10.134 -1.154 1.00 0.00 O ATOM 0 H GLY A 19 -1.842 8.502 -0.764 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -3.930 8.405 0.135 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.809 10.095 0.581 1.00 0.00 H new ATOM 253 N HIS A 20 -4.130 9.646 -2.579 1.00 0.00 N ATOM 254 CA HIS A 20 -4.821 9.986 -3.798 1.00 0.00 C ATOM 255 C HIS A 20 -5.188 8.698 -4.480 1.00 0.00 C ATOM 256 O HIS A 20 -4.338 7.838 -4.582 1.00 0.00 O ATOM 257 CB HIS A 20 -3.851 10.783 -4.673 1.00 0.00 C ATOM 258 CG HIS A 20 -4.381 11.207 -6.015 1.00 0.00 C ATOM 259 ND1 HIS A 20 -3.773 10.892 -7.206 1.00 0.00 N ATOM 260 CD2 HIS A 20 -5.459 11.960 -6.337 1.00 0.00 C ATOM 261 CE1 HIS A 20 -4.468 11.443 -8.190 1.00 0.00 C ATOM 262 NE2 HIS A 20 -5.510 12.106 -7.722 1.00 0.00 N ATOM 0 H HIS A 20 -3.186 9.296 -2.742 1.00 0.00 H new ATOM 0 HA HIS A 20 -5.718 10.577 -3.612 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -3.545 11.675 -4.125 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -2.955 10.183 -4.830 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -6.165 12.379 -5.635 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -4.216 11.361 -9.237 1.00 0.00 H new ATOM 0 HE2 HIS A 20 -6.207 12.618 -8.262 1.00 0.00 H new ATOM 270 N LYS A 21 -6.444 8.579 -4.948 1.00 0.00 N ATOM 271 CA LYS A 21 -6.988 7.327 -5.557 1.00 0.00 C ATOM 272 C LYS A 21 -7.297 6.318 -4.477 1.00 0.00 C ATOM 273 O LYS A 21 -7.621 5.165 -4.749 1.00 0.00 O ATOM 274 CB LYS A 21 -6.037 6.706 -6.609 1.00 0.00 C ATOM 275 CG LYS A 21 -5.716 7.606 -7.784 1.00 0.00 C ATOM 276 CD LYS A 21 -4.621 7.005 -8.641 1.00 0.00 C ATOM 277 CE LYS A 21 -4.263 7.920 -9.788 1.00 0.00 C ATOM 278 NZ LYS A 21 -3.108 7.417 -10.560 1.00 0.00 N ATOM 0 H LYS A 21 -7.120 9.343 -4.920 1.00 0.00 H new ATOM 0 HA LYS A 21 -7.903 7.601 -6.081 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.105 6.428 -6.117 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.485 5.786 -6.985 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -6.612 7.759 -8.386 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.404 8.586 -7.422 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -3.737 6.820 -8.030 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.948 6.040 -9.030 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -5.123 8.025 -10.450 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -4.035 8.913 -9.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -2.897 8.075 -11.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.280 7.341 -9.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -3.333 6.480 -10.951 1.00 0.00 H new ATOM 292 N TYR A 22 -7.253 6.775 -3.246 1.00 0.00 N ATOM 293 CA TYR A 22 -7.421 5.928 -2.100 1.00 0.00 C ATOM 294 C TYR A 22 -8.536 6.519 -1.265 1.00 0.00 C ATOM 295 O TYR A 22 -8.304 7.402 -0.433 1.00 0.00 O ATOM 296 CB TYR A 22 -6.098 5.828 -1.288 1.00 0.00 C ATOM 297 CG TYR A 22 -4.887 5.516 -2.155 1.00 0.00 C ATOM 298 CD1 TYR A 22 -4.945 4.512 -3.109 1.00 0.00 C ATOM 299 CD2 TYR A 22 -3.700 6.251 -2.054 1.00 0.00 C ATOM 300 CE1 TYR A 22 -3.891 4.245 -3.933 1.00 0.00 C ATOM 301 CE2 TYR A 22 -2.643 5.980 -2.881 1.00 0.00 C ATOM 302 CZ TYR A 22 -2.745 4.981 -3.823 1.00 0.00 C ATOM 303 OH TYR A 22 -1.683 4.706 -4.631 1.00 0.00 O ATOM 0 H TYR A 22 -7.098 7.757 -3.016 1.00 0.00 H new ATOM 0 HA TYR A 22 -7.676 4.913 -2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -5.929 6.768 -0.763 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -6.203 5.053 -0.528 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -5.848 3.926 -3.202 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -3.617 7.037 -1.318 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -3.962 3.457 -4.668 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -1.730 6.550 -2.794 1.00 0.00 H new ATOM 0 HH TYR A 22 -0.908 4.464 -4.082 1.00 0.00 H new ATOM 313 N PRO A 23 -9.775 6.076 -1.509 1.00 0.00 N ATOM 314 CA PRO A 23 -10.986 6.660 -0.892 1.00 0.00 C ATOM 315 C PRO A 23 -11.072 6.438 0.617 1.00 0.00 C ATOM 316 O PRO A 23 -11.878 7.050 1.311 1.00 0.00 O ATOM 317 CB PRO A 23 -12.122 5.940 -1.618 1.00 0.00 C ATOM 318 CG PRO A 23 -11.534 4.655 -2.070 1.00 0.00 C ATOM 319 CD PRO A 23 -10.117 4.961 -2.421 1.00 0.00 C ATOM 0 HA PRO A 23 -11.006 7.745 -0.995 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.971 5.774 -0.955 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -12.486 6.526 -2.462 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -11.589 3.901 -1.284 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.074 4.259 -2.930 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -9.468 4.099 -2.264 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -10.015 5.251 -3.467 1.00 0.00 H new ATOM 327 N PHE A 24 -10.229 5.590 1.099 1.00 0.00 N ATOM 328 CA PHE A 24 -10.161 5.247 2.492 1.00 0.00 C ATOM 329 C PHE A 24 -8.979 5.925 3.167 1.00 0.00 C ATOM 330 O PHE A 24 -8.698 5.675 4.339 1.00 0.00 O ATOM 331 CB PHE A 24 -10.100 3.713 2.645 1.00 0.00 C ATOM 332 CG PHE A 24 -9.271 3.044 1.583 1.00 0.00 C ATOM 333 CD1 PHE A 24 -7.906 2.908 1.714 1.00 0.00 C ATOM 334 CD2 PHE A 24 -9.876 2.591 0.425 1.00 0.00 C ATOM 335 CE1 PHE A 24 -7.159 2.324 0.712 1.00 0.00 C ATOM 336 CE2 PHE A 24 -9.145 2.018 -0.577 1.00 0.00 C ATOM 337 CZ PHE A 24 -7.779 1.881 -0.437 1.00 0.00 C ATOM 0 H PHE A 24 -9.545 5.098 0.524 1.00 0.00 H new ATOM 0 HA PHE A 24 -11.060 5.609 2.991 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.690 3.468 3.625 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -11.113 3.311 2.614 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -7.417 3.262 2.609 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -10.945 2.692 0.311 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -6.091 2.214 0.827 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -9.635 1.673 -1.476 1.00 0.00 H new ATOM 0 HZ PHE A 24 -7.197 1.428 -1.226 1.00 0.00 H new ATOM 347 N CYS A 25 -8.314 6.817 2.455 1.00 0.00 N ATOM 348 CA CYS A 25 -7.144 7.476 3.005 1.00 0.00 C ATOM 349 C CYS A 25 -7.297 8.985 3.050 1.00 0.00 C ATOM 350 O CYS A 25 -7.088 9.679 2.044 1.00 0.00 O ATOM 351 CB CYS A 25 -5.884 7.117 2.222 1.00 0.00 C ATOM 352 SG CYS A 25 -5.523 5.339 2.133 1.00 0.00 S ATOM 0 H CYS A 25 -8.560 7.099 1.506 1.00 0.00 H new ATOM 0 HA CYS A 25 -7.047 7.114 4.029 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.980 7.505 1.208 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -5.033 7.624 2.678 1.00 0.00 H new ATOM 357 N HIS A 26 -7.731 9.483 4.177 1.00 0.00 N ATOM 358 CA HIS A 26 -7.752 10.905 4.429 1.00 0.00 C ATOM 359 C HIS A 26 -6.656 11.190 5.426 1.00 0.00 C ATOM 360 O HIS A 26 -6.779 10.861 6.617 1.00 0.00 O ATOM 361 CB HIS A 26 -9.114 11.379 4.958 1.00 0.00 C ATOM 362 CG HIS A 26 -10.243 11.251 3.973 1.00 0.00 C ATOM 363 ND1 HIS A 26 -10.718 12.299 3.209 1.00 0.00 N ATOM 364 CD2 HIS A 26 -11.007 10.178 3.652 1.00 0.00 C ATOM 365 CE1 HIS A 26 -11.729 11.853 2.466 1.00 0.00 C ATOM 366 NE2 HIS A 26 -11.949 10.560 2.696 1.00 0.00 N ATOM 0 H HIS A 26 -8.081 8.916 4.949 1.00 0.00 H new ATOM 0 HA HIS A 26 -7.589 11.450 3.499 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -9.362 10.807 5.852 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -9.029 12.423 5.261 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -10.903 9.187 4.069 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -12.294 12.458 1.772 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -12.660 9.970 2.263 1.00 0.00 H new ATOM 374 N CYS A 27 -5.570 11.731 4.951 1.00 0.00 N ATOM 375 CA CYS A 27 -4.407 11.926 5.775 1.00 0.00 C ATOM 376 C CYS A 27 -3.881 13.361 5.676 1.00 0.00 C ATOM 377 O CYS A 27 -4.559 14.242 5.119 1.00 0.00 O ATOM 378 CB CYS A 27 -3.350 10.888 5.390 1.00 0.00 C ATOM 379 SG CYS A 27 -3.927 9.157 5.603 1.00 0.00 S ATOM 0 H CYS A 27 -5.464 12.048 3.987 1.00 0.00 H new ATOM 0 HA CYS A 27 -4.673 11.781 6.822 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.060 11.042 4.351 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.458 11.044 5.997 1.00 0.00 H new ATOM 384 N ARG A 28 -2.712 13.606 6.241 1.00 0.00 N ATOM 385 CA ARG A 28 -2.115 14.933 6.261 1.00 0.00 C ATOM 386 C ARG A 28 -1.058 15.052 5.171 1.00 0.00 C ATOM 387 O ARG A 28 0.141 14.894 5.427 1.00 0.00 O ATOM 388 CB ARG A 28 -1.480 15.191 7.626 1.00 0.00 C ATOM 389 CG ARG A 28 -2.454 15.143 8.786 1.00 0.00 C ATOM 390 CD ARG A 28 -1.727 15.172 10.119 1.00 0.00 C ATOM 391 NE ARG A 28 -0.911 16.373 10.314 1.00 0.00 N ATOM 392 CZ ARG A 28 0.091 16.476 11.202 1.00 0.00 C ATOM 393 NH1 ARG A 28 0.436 15.430 11.956 1.00 0.00 N ATOM 394 NH2 ARG A 28 0.747 17.621 11.329 1.00 0.00 N ATOM 0 H ARG A 28 -2.148 12.891 6.700 1.00 0.00 H new ATOM 0 HA ARG A 28 -2.894 15.673 6.078 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -0.696 14.453 7.794 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -0.999 16.169 7.611 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -3.138 15.989 8.724 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -3.059 14.239 8.719 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -2.459 15.105 10.924 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -1.088 14.292 10.195 1.00 0.00 H new ATOM 0 HE ARG A 28 -1.118 17.187 9.735 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -0.062 14.545 11.860 1.00 0.00 H new ATOM 0 HH12 ARG A 28 1.198 15.515 12.628 1.00 0.00 H new ATOM 0 HH21 ARG A 28 0.490 18.422 10.753 1.00 0.00 H new ATOM 0 HH22 ARG A 28 1.508 17.701 12.003 1.00 0.00 H new HETATM 408 N NH2 A 29 -1.488 15.326 3.972 1.00 0.00 N TER 411 NH2 A 29