USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 205 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 26 HIS : no HD1:sc= -1.01 X(o=-1,f=-1.2) USER MOD Set 1.2: A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 169:sc= 0.369 (180deg=0.302) USER MOD Single : A 8 SER OG : rot 28:sc= 0.379 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc= -0.299 X(o=-0.3,f=-0.3) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -160:sc= -0.221 USER MOD Single : A 24 SER OG : rot 180:sc= -0.16 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 10 N CYS A 2 7.886 8.140 3.067 1.00 0.00 N ATOM 11 CA CYS A 2 6.560 7.503 2.794 1.00 0.00 C ATOM 12 C CYS A 2 6.371 6.256 3.672 1.00 0.00 C ATOM 13 O CYS A 2 7.235 5.899 4.452 1.00 0.00 O ATOM 14 CB CYS A 2 6.577 7.126 1.304 1.00 0.00 C ATOM 15 SG CYS A 2 8.242 6.624 0.789 1.00 0.00 S ATOM 0 HA CYS A 2 5.734 8.176 3.024 1.00 0.00 H new ATOM 0 HB2 CYS A 2 5.874 6.313 1.121 1.00 0.00 H new ATOM 0 HB3 CYS A 2 6.246 7.975 0.705 1.00 0.00 H new ATOM 20 N LYS A 3 5.242 5.601 3.555 1.00 0.00 N ATOM 21 CA LYS A 3 4.982 4.381 4.388 1.00 0.00 C ATOM 22 C LYS A 3 5.846 3.204 3.914 1.00 0.00 C ATOM 23 O LYS A 3 6.372 3.210 2.818 1.00 0.00 O ATOM 24 CB LYS A 3 3.494 4.068 4.192 1.00 0.00 C ATOM 25 CG LYS A 3 2.647 5.163 4.849 1.00 0.00 C ATOM 26 CD LYS A 3 1.297 5.267 4.135 1.00 0.00 C ATOM 27 CE LYS A 3 0.635 6.606 4.485 1.00 0.00 C ATOM 28 NZ LYS A 3 -0.823 6.309 4.579 1.00 0.00 N ATOM 0 H LYS A 3 4.487 5.857 2.919 1.00 0.00 H new ATOM 0 HA LYS A 3 5.230 4.547 5.436 1.00 0.00 H new ATOM 0 HB2 LYS A 3 3.263 4.004 3.129 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.255 3.098 4.629 1.00 0.00 H new ATOM 0 HG2 LYS A 3 2.495 4.935 5.904 1.00 0.00 H new ATOM 0 HG3 LYS A 3 3.169 6.118 4.801 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.437 5.189 3.057 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.651 4.441 4.433 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.018 7.000 5.426 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.835 7.356 3.720 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.317 7.124 4.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.201 6.122 3.628 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.969 5.473 5.180 1.00 0.00 H new ATOM 42 N GLY A 4 5.999 2.196 4.739 1.00 0.00 N ATOM 43 CA GLY A 4 6.829 1.018 4.349 1.00 0.00 C ATOM 44 C GLY A 4 5.922 -0.139 3.921 1.00 0.00 C ATOM 45 O GLY A 4 5.834 -0.464 2.754 1.00 0.00 O ATOM 0 H GLY A 4 5.582 2.141 5.668 1.00 0.00 H new ATOM 0 HA2 GLY A 4 7.499 1.288 3.532 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.455 0.710 5.186 1.00 0.00 H new ATOM 49 N PHE A 5 5.253 -0.766 4.859 1.00 0.00 N ATOM 50 CA PHE A 5 4.352 -1.910 4.510 1.00 0.00 C ATOM 51 C PHE A 5 3.364 -2.180 5.656 1.00 0.00 C ATOM 52 O PHE A 5 3.741 -2.222 6.812 1.00 0.00 O ATOM 53 CB PHE A 5 5.295 -3.103 4.308 1.00 0.00 C ATOM 54 CG PHE A 5 4.490 -4.369 4.120 1.00 0.00 C ATOM 55 CD1 PHE A 5 3.828 -4.608 2.909 1.00 0.00 C ATOM 56 CD2 PHE A 5 4.404 -5.304 5.161 1.00 0.00 C ATOM 57 CE1 PHE A 5 3.083 -5.780 2.739 1.00 0.00 C ATOM 58 CE2 PHE A 5 3.657 -6.476 4.988 1.00 0.00 C ATOM 59 CZ PHE A 5 2.996 -6.713 3.778 1.00 0.00 C ATOM 0 H PHE A 5 5.292 -0.535 5.852 1.00 0.00 H new ATOM 0 HA PHE A 5 3.751 -1.712 3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.930 -2.933 3.438 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.955 -3.206 5.169 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.893 -3.888 2.107 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.913 -5.121 6.096 1.00 0.00 H new ATOM 0 HE1 PHE A 5 2.574 -5.965 1.804 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.591 -7.197 5.789 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.419 -7.616 3.646 1.00 0.00 H new ATOM 69 N GLY A 6 2.103 -2.363 5.340 1.00 0.00 N ATOM 70 CA GLY A 6 1.088 -2.631 6.406 1.00 0.00 C ATOM 71 C GLY A 6 0.457 -1.318 6.895 1.00 0.00 C ATOM 72 O GLY A 6 -0.523 -1.333 7.616 1.00 0.00 O ATOM 0 H GLY A 6 1.734 -2.338 4.389 1.00 0.00 H new ATOM 0 HA2 GLY A 6 0.312 -3.292 6.019 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.559 -3.148 7.242 1.00 0.00 H new ATOM 76 N ASP A 7 1.004 -0.183 6.516 1.00 0.00 N ATOM 77 CA ASP A 7 0.424 1.118 6.971 1.00 0.00 C ATOM 78 C ASP A 7 -0.877 1.414 6.217 1.00 0.00 C ATOM 79 O ASP A 7 -0.933 1.329 5.005 1.00 0.00 O ATOM 80 CB ASP A 7 1.486 2.171 6.639 1.00 0.00 C ATOM 81 CG ASP A 7 1.204 3.452 7.429 1.00 0.00 C ATOM 82 OD1 ASP A 7 0.293 4.173 7.052 1.00 0.00 O ATOM 83 OD2 ASP A 7 1.905 3.692 8.398 1.00 0.00 O ATOM 0 H ASP A 7 1.824 -0.105 5.914 1.00 0.00 H new ATOM 0 HA ASP A 7 0.180 1.107 8.033 1.00 0.00 H new ATOM 0 HB2 ASP A 7 2.478 1.792 6.884 1.00 0.00 H new ATOM 0 HB3 ASP A 7 1.481 2.383 5.570 1.00 0.00 H new ATOM 88 N SER A 8 -1.921 1.765 6.929 1.00 0.00 N ATOM 89 CA SER A 8 -3.225 2.072 6.259 1.00 0.00 C ATOM 90 C SER A 8 -3.058 3.249 5.289 1.00 0.00 C ATOM 91 O SER A 8 -2.603 4.314 5.664 1.00 0.00 O ATOM 92 CB SER A 8 -4.193 2.436 7.390 1.00 0.00 C ATOM 93 OG SER A 8 -3.643 3.491 8.170 1.00 0.00 O ATOM 0 H SER A 8 -1.927 1.852 7.945 1.00 0.00 H new ATOM 0 HA SER A 8 -3.592 1.228 5.675 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.154 2.740 6.975 1.00 0.00 H new ATOM 0 HB3 SER A 8 -4.378 1.565 8.018 1.00 0.00 H new ATOM 0 HG SER A 8 -3.050 4.036 7.611 1.00 0.00 H new ATOM 99 N CYS A 9 -3.420 3.058 4.046 1.00 0.00 N ATOM 100 CA CYS A 9 -3.287 4.153 3.038 1.00 0.00 C ATOM 101 C CYS A 9 -4.567 4.258 2.199 1.00 0.00 C ATOM 102 O CYS A 9 -5.388 3.359 2.186 1.00 0.00 O ATOM 103 CB CYS A 9 -2.095 3.753 2.162 1.00 0.00 C ATOM 104 SG CYS A 9 -2.493 2.252 1.227 1.00 0.00 S ATOM 0 H CYS A 9 -3.804 2.185 3.684 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.134 5.126 3.505 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -1.848 4.564 1.477 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.216 3.582 2.784 1.00 0.00 H new ATOM 109 N THR A 10 -4.743 5.350 1.500 1.00 0.00 N ATOM 110 CA THR A 10 -5.971 5.516 0.663 1.00 0.00 C ATOM 111 C THR A 10 -5.741 4.933 -0.738 1.00 0.00 C ATOM 112 O THR A 10 -4.736 5.214 -1.365 1.00 0.00 O ATOM 113 CB THR A 10 -6.208 7.029 0.580 1.00 0.00 C ATOM 114 OG1 THR A 10 -6.097 7.606 1.876 1.00 0.00 O ATOM 115 CG2 THR A 10 -7.608 7.297 0.020 1.00 0.00 C ATOM 0 H THR A 10 -4.091 6.134 1.472 1.00 0.00 H new ATOM 0 HA THR A 10 -6.828 4.996 1.090 1.00 0.00 H new ATOM 0 HB THR A 10 -5.461 7.474 -0.077 1.00 0.00 H new ATOM 0 HG1 THR A 10 -6.247 8.573 1.818 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.777 8.372 -0.039 1.00 0.00 H new ATOM 0 HG22 THR A 10 -7.691 6.861 -0.976 1.00 0.00 H new ATOM 0 HG23 THR A 10 -8.354 6.848 0.676 1.00 0.00 H new ATOM 123 N PRO A 11 -6.689 4.140 -1.190 1.00 0.00 N ATOM 124 CA PRO A 11 -6.585 3.518 -2.536 1.00 0.00 C ATOM 125 C PRO A 11 -6.768 4.579 -3.625 1.00 0.00 C ATOM 126 O PRO A 11 -7.717 5.342 -3.609 1.00 0.00 O ATOM 127 CB PRO A 11 -7.725 2.503 -2.556 1.00 0.00 C ATOM 128 CG PRO A 11 -8.713 3.017 -1.560 1.00 0.00 C ATOM 129 CD PRO A 11 -7.929 3.751 -0.503 1.00 0.00 C ATOM 0 HA PRO A 11 -5.616 3.056 -2.724 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -8.168 2.426 -3.549 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -7.373 1.507 -2.286 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -9.433 3.682 -2.038 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -9.280 2.197 -1.120 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -8.472 4.622 -0.135 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -7.726 3.114 0.358 1.00 0.00 H new ATOM 137 N GLY A 12 -5.853 4.642 -4.557 1.00 0.00 N ATOM 138 CA GLY A 12 -5.951 5.663 -5.640 1.00 0.00 C ATOM 139 C GLY A 12 -4.972 6.807 -5.345 1.00 0.00 C ATOM 140 O GLY A 12 -4.538 7.507 -6.242 1.00 0.00 O ATOM 0 H GLY A 12 -5.040 4.028 -4.614 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.720 5.211 -6.605 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -6.969 6.047 -5.703 1.00 0.00 H new ATOM 144 N LYS A 13 -4.619 6.999 -4.093 1.00 0.00 N ATOM 145 CA LYS A 13 -3.666 8.091 -3.735 1.00 0.00 C ATOM 146 C LYS A 13 -2.235 7.547 -3.678 1.00 0.00 C ATOM 147 O LYS A 13 -1.298 8.217 -4.063 1.00 0.00 O ATOM 148 CB LYS A 13 -4.111 8.584 -2.353 1.00 0.00 C ATOM 149 CG LYS A 13 -5.193 9.657 -2.510 1.00 0.00 C ATOM 150 CD LYS A 13 -6.542 8.993 -2.805 1.00 0.00 C ATOM 151 CE LYS A 13 -7.678 9.928 -2.378 1.00 0.00 C ATOM 152 NZ LYS A 13 -8.933 9.223 -2.771 1.00 0.00 N ATOM 0 H LYS A 13 -4.953 6.443 -3.306 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.672 8.896 -4.470 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.495 7.750 -1.765 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.258 8.991 -1.810 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.262 10.253 -1.600 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.928 10.338 -3.318 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.623 8.767 -3.868 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.617 8.045 -2.271 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.651 10.116 -1.305 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.598 10.896 -2.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.754 9.805 -2.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.935 9.064 -3.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.986 8.308 -2.279 1.00 0.00 H new ATOM 166 N ASN A 14 -2.072 6.334 -3.202 1.00 0.00 N ATOM 167 CA ASN A 14 -0.710 5.712 -3.110 1.00 0.00 C ATOM 168 C ASN A 14 0.236 6.595 -2.282 1.00 0.00 C ATOM 169 O ASN A 14 0.982 7.398 -2.813 1.00 0.00 O ATOM 170 CB ASN A 14 -0.217 5.579 -4.558 1.00 0.00 C ATOM 171 CG ASN A 14 -1.212 4.736 -5.363 1.00 0.00 C ATOM 172 OD1 ASN A 14 -1.919 5.249 -6.208 1.00 0.00 O ATOM 173 ND2 ASN A 14 -1.302 3.453 -5.130 1.00 0.00 N ATOM 0 H ASN A 14 -2.833 5.742 -2.870 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.741 4.744 -2.611 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.112 6.566 -5.009 1.00 0.00 H new ATOM 0 HB3 ASN A 14 0.768 5.113 -4.576 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.965 2.884 -5.657 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.709 3.021 -4.421 1.00 0.00 H new ATOM 180 N GLU A 15 0.204 6.448 -0.981 1.00 0.00 N ATOM 181 CA GLU A 15 1.092 7.271 -0.100 1.00 0.00 C ATOM 182 C GLU A 15 2.320 6.469 0.366 1.00 0.00 C ATOM 183 O GLU A 15 3.141 6.970 1.112 1.00 0.00 O ATOM 184 CB GLU A 15 0.219 7.633 1.099 1.00 0.00 C ATOM 185 CG GLU A 15 -0.736 8.766 0.715 1.00 0.00 C ATOM 186 CD GLU A 15 -0.798 9.786 1.854 1.00 0.00 C ATOM 187 OE1 GLU A 15 -1.561 9.564 2.781 1.00 0.00 O ATOM 188 OE2 GLU A 15 -0.079 10.770 1.783 1.00 0.00 O ATOM 0 H GLU A 15 -0.401 5.791 -0.488 1.00 0.00 H new ATOM 0 HA GLU A 15 1.477 8.146 -0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -0.348 6.761 1.426 1.00 0.00 H new ATOM 0 HB3 GLU A 15 0.844 7.939 1.938 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -0.396 9.248 -0.202 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -1.730 8.366 0.515 1.00 0.00 H new ATOM 195 N CYS A 16 2.450 5.234 -0.055 1.00 0.00 N ATOM 196 CA CYS A 16 3.622 4.411 0.380 1.00 0.00 C ATOM 197 C CYS A 16 4.826 4.632 -0.547 1.00 0.00 C ATOM 198 O CYS A 16 4.732 5.294 -1.564 1.00 0.00 O ATOM 199 CB CYS A 16 3.140 2.962 0.297 1.00 0.00 C ATOM 200 SG CYS A 16 4.068 1.952 1.479 1.00 0.00 S ATOM 0 H CYS A 16 1.797 4.761 -0.680 1.00 0.00 H new ATOM 0 HA CYS A 16 3.954 4.679 1.383 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.073 2.909 0.515 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.278 2.578 -0.714 1.00 0.00 H new ATOM 205 N CYS A 17 5.957 4.074 -0.189 1.00 0.00 N ATOM 206 CA CYS A 17 7.191 4.229 -1.024 1.00 0.00 C ATOM 207 C CYS A 17 7.084 3.366 -2.295 1.00 0.00 C ATOM 208 O CYS A 17 6.146 2.601 -2.445 1.00 0.00 O ATOM 209 CB CYS A 17 8.336 3.732 -0.128 1.00 0.00 C ATOM 210 SG CYS A 17 8.398 4.706 1.399 1.00 0.00 S ATOM 0 H CYS A 17 6.080 3.513 0.654 1.00 0.00 H new ATOM 0 HA CYS A 17 7.345 5.257 -1.352 1.00 0.00 H new ATOM 0 HB2 CYS A 17 8.192 2.678 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 17 9.285 3.812 -0.659 1.00 0.00 H new ATOM 215 N PRO A 18 8.054 3.505 -3.178 1.00 0.00 N ATOM 216 CA PRO A 18 8.048 2.717 -4.440 1.00 0.00 C ATOM 217 C PRO A 18 8.218 1.226 -4.133 1.00 0.00 C ATOM 218 O PRO A 18 8.612 0.855 -3.044 1.00 0.00 O ATOM 219 CB PRO A 18 9.241 3.270 -5.219 1.00 0.00 C ATOM 220 CG PRO A 18 10.137 3.846 -4.175 1.00 0.00 C ATOM 221 CD PRO A 18 9.233 4.383 -3.098 1.00 0.00 C ATOM 0 HA PRO A 18 7.117 2.802 -5.000 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.744 2.485 -5.784 1.00 0.00 H new ATOM 0 HB3 PRO A 18 8.929 4.029 -5.936 1.00 0.00 H new ATOM 0 HG2 PRO A 18 10.809 3.086 -3.776 1.00 0.00 H new ATOM 0 HG3 PRO A 18 10.761 4.637 -4.590 1.00 0.00 H new ATOM 0 HD2 PRO A 18 9.704 4.335 -2.116 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.971 5.426 -3.276 1.00 0.00 H new ATOM 229 N ASN A 19 7.883 0.379 -5.083 1.00 0.00 N ATOM 230 CA ASN A 19 7.969 -1.105 -4.894 1.00 0.00 C ATOM 231 C ASN A 19 6.812 -1.584 -4.005 1.00 0.00 C ATOM 232 O ASN A 19 6.713 -2.754 -3.686 1.00 0.00 O ATOM 233 CB ASN A 19 9.330 -1.400 -4.246 1.00 0.00 C ATOM 234 CG ASN A 19 10.450 -0.726 -5.046 1.00 0.00 C ATOM 235 OD1 ASN A 19 10.570 -0.930 -6.238 1.00 0.00 O ATOM 236 ND2 ASN A 19 11.281 0.076 -4.436 1.00 0.00 N ATOM 0 H ASN A 19 7.546 0.664 -6.002 1.00 0.00 H new ATOM 0 HA ASN A 19 7.887 -1.633 -5.844 1.00 0.00 H new ATOM 0 HB2 ASN A 19 9.338 -1.038 -3.218 1.00 0.00 H new ATOM 0 HB3 ASN A 19 9.497 -2.476 -4.207 1.00 0.00 H new ATOM 0 HD21 ASN A 19 12.029 0.530 -4.960 1.00 0.00 H new ATOM 0 HD22 ASN A 19 11.182 0.248 -3.436 1.00 0.00 H new ATOM 243 N TYR A 20 5.921 -0.692 -3.622 1.00 0.00 N ATOM 244 CA TYR A 20 4.760 -1.102 -2.783 1.00 0.00 C ATOM 245 C TYR A 20 3.456 -0.601 -3.422 1.00 0.00 C ATOM 246 O TYR A 20 3.393 0.500 -3.937 1.00 0.00 O ATOM 247 CB TYR A 20 4.976 -0.436 -1.419 1.00 0.00 C ATOM 248 CG TYR A 20 6.068 -1.153 -0.650 1.00 0.00 C ATOM 249 CD1 TYR A 20 5.804 -2.385 -0.037 1.00 0.00 C ATOM 250 CD2 TYR A 20 7.340 -0.578 -0.546 1.00 0.00 C ATOM 251 CE1 TYR A 20 6.812 -3.039 0.680 1.00 0.00 C ATOM 252 CE2 TYR A 20 8.348 -1.234 0.169 1.00 0.00 C ATOM 253 CZ TYR A 20 8.084 -2.464 0.783 1.00 0.00 C ATOM 254 OH TYR A 20 9.078 -3.109 1.491 1.00 0.00 O ATOM 0 H TYR A 20 5.955 0.300 -3.858 1.00 0.00 H new ATOM 0 HA TYR A 20 4.685 -2.185 -2.689 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.246 0.611 -1.557 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.048 -0.453 -0.847 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.823 -2.830 -0.118 1.00 0.00 H new ATOM 0 HD2 TYR A 20 7.543 0.372 -1.018 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.608 -3.988 1.154 1.00 0.00 H new ATOM 0 HE2 TYR A 20 9.330 -0.791 0.247 1.00 0.00 H new ATOM 0 HH TYR A 20 9.899 -2.575 1.463 1.00 0.00 H new ATOM 264 N ALA A 21 2.418 -1.401 -3.391 1.00 0.00 N ATOM 265 CA ALA A 21 1.116 -0.978 -3.993 1.00 0.00 C ATOM 266 C ALA A 21 -0.002 -1.050 -2.945 1.00 0.00 C ATOM 267 O ALA A 21 -0.205 -2.069 -2.313 1.00 0.00 O ATOM 268 CB ALA A 21 0.861 -1.974 -5.125 1.00 0.00 C ATOM 0 H ALA A 21 2.417 -2.332 -2.973 1.00 0.00 H new ATOM 0 HA ALA A 21 1.142 0.050 -4.355 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.080 -1.731 -5.619 1.00 0.00 H new ATOM 0 HB2 ALA A 21 1.675 -1.919 -5.848 1.00 0.00 H new ATOM 0 HB3 ALA A 21 0.806 -2.983 -4.716 1.00 0.00 H new ATOM 274 N CYS A 22 -0.726 0.028 -2.758 1.00 0.00 N ATOM 275 CA CYS A 22 -1.834 0.032 -1.749 1.00 0.00 C ATOM 276 C CYS A 22 -2.966 -0.906 -2.194 1.00 0.00 C ATOM 277 O CYS A 22 -3.568 -0.715 -3.234 1.00 0.00 O ATOM 278 CB CYS A 22 -2.323 1.482 -1.694 1.00 0.00 C ATOM 279 SG CYS A 22 -1.374 2.393 -0.449 1.00 0.00 S ATOM 0 H CYS A 22 -0.598 0.906 -3.261 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.500 -0.319 -0.773 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -2.208 1.953 -2.670 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.385 1.510 -1.449 1.00 0.00 H new ATOM 284 N SER A 23 -3.254 -1.919 -1.413 1.00 0.00 N ATOM 285 CA SER A 23 -4.344 -2.878 -1.789 1.00 0.00 C ATOM 286 C SER A 23 -5.726 -2.276 -1.499 1.00 0.00 C ATOM 287 O SER A 23 -5.877 -1.423 -0.645 1.00 0.00 O ATOM 288 CB SER A 23 -4.112 -4.114 -0.918 1.00 0.00 C ATOM 289 OG SER A 23 -3.184 -4.980 -1.559 1.00 0.00 O ATOM 0 H SER A 23 -2.783 -2.124 -0.532 1.00 0.00 H new ATOM 0 HA SER A 23 -4.321 -3.114 -2.853 1.00 0.00 H new ATOM 0 HB2 SER A 23 -3.732 -3.817 0.060 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.055 -4.635 -0.749 1.00 0.00 H new ATOM 0 HG SER A 23 -3.269 -5.883 -1.188 1.00 0.00 H new ATOM 295 N SER A 24 -6.738 -2.728 -2.202 1.00 0.00 N ATOM 296 CA SER A 24 -8.118 -2.198 -1.970 1.00 0.00 C ATOM 297 C SER A 24 -8.759 -2.907 -0.771 1.00 0.00 C ATOM 298 O SER A 24 -9.212 -2.274 0.165 1.00 0.00 O ATOM 299 CB SER A 24 -8.891 -2.493 -3.260 1.00 0.00 C ATOM 300 OG SER A 24 -8.840 -3.887 -3.541 1.00 0.00 O ATOM 0 H SER A 24 -6.667 -3.442 -2.927 1.00 0.00 H new ATOM 0 HA SER A 24 -8.118 -1.132 -1.743 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.927 -2.171 -3.156 1.00 0.00 H new ATOM 0 HB3 SER A 24 -8.463 -1.929 -4.089 1.00 0.00 H new ATOM 0 HG SER A 24 -9.336 -4.073 -4.365 1.00 0.00 H new ATOM 306 N LYS A 25 -8.791 -4.216 -0.796 1.00 0.00 N ATOM 307 CA LYS A 25 -9.392 -4.987 0.339 1.00 0.00 C ATOM 308 C LYS A 25 -8.574 -4.770 1.616 1.00 0.00 C ATOM 309 O LYS A 25 -9.117 -4.576 2.687 1.00 0.00 O ATOM 310 CB LYS A 25 -9.331 -6.455 -0.092 1.00 0.00 C ATOM 311 CG LYS A 25 -10.644 -6.838 -0.774 1.00 0.00 C ATOM 312 CD LYS A 25 -10.627 -8.329 -1.113 1.00 0.00 C ATOM 313 CE LYS A 25 -12.029 -8.772 -1.540 1.00 0.00 C ATOM 314 NZ LYS A 25 -11.822 -10.042 -2.293 1.00 0.00 N ATOM 0 H LYS A 25 -8.425 -4.788 -1.557 1.00 0.00 H new ATOM 0 HA LYS A 25 -10.413 -4.670 0.554 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.495 -6.611 -0.774 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.159 -7.093 0.775 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -11.486 -6.613 -0.119 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -10.780 -6.249 -1.681 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.913 -8.523 -1.914 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.300 -8.906 -0.248 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -12.674 -8.927 -0.675 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -12.508 -8.017 -2.164 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -12.740 -10.406 -2.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.210 -9.863 -3.115 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.371 -10.744 -1.672 1.00 0.00 H new ATOM 328 N HIS A 26 -7.272 -4.790 1.501 1.00 0.00 N ATOM 329 CA HIS A 26 -6.403 -4.574 2.697 1.00 0.00 C ATOM 330 C HIS A 26 -6.409 -3.092 3.090 1.00 0.00 C ATOM 331 O HIS A 26 -6.308 -2.750 4.253 1.00 0.00 O ATOM 332 CB HIS A 26 -5.006 -5.015 2.258 1.00 0.00 C ATOM 333 CG HIS A 26 -4.909 -6.517 2.299 1.00 0.00 C ATOM 334 ND1 HIS A 26 -3.781 -7.193 1.864 1.00 0.00 N ATOM 335 CD2 HIS A 26 -5.788 -7.486 2.720 1.00 0.00 C ATOM 336 CE1 HIS A 26 -4.007 -8.509 2.029 1.00 0.00 C ATOM 337 NE2 HIS A 26 -5.215 -8.743 2.549 1.00 0.00 N ATOM 0 H HIS A 26 -6.771 -4.947 0.627 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.746 -5.133 3.568 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -4.801 -4.656 1.250 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -4.253 -4.575 2.912 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.773 -7.300 3.122 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -3.298 -9.282 1.772 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -5.629 -9.648 2.773 1.00 0.00 H new ATOM 345 N LYS A 27 -6.531 -2.215 2.119 1.00 0.00 N ATOM 346 CA LYS A 27 -6.555 -0.741 2.395 1.00 0.00 C ATOM 347 C LYS A 27 -5.229 -0.254 3.009 1.00 0.00 C ATOM 348 O LYS A 27 -5.166 0.827 3.565 1.00 0.00 O ATOM 349 CB LYS A 27 -7.718 -0.522 3.370 1.00 0.00 C ATOM 350 CG LYS A 27 -8.451 0.774 3.011 1.00 0.00 C ATOM 351 CD LYS A 27 -8.309 1.781 4.155 1.00 0.00 C ATOM 352 CE LYS A 27 -8.635 3.190 3.647 1.00 0.00 C ATOM 353 NZ LYS A 27 -9.047 3.951 4.860 1.00 0.00 N ATOM 0 H LYS A 27 -6.616 -2.462 1.133 1.00 0.00 H new ATOM 0 HA LYS A 27 -6.683 -0.173 1.473 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -8.407 -1.366 3.326 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -7.344 -0.469 4.392 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -8.041 1.193 2.092 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -9.505 0.567 2.824 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -8.979 1.515 4.972 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -7.295 1.753 4.553 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.769 3.648 3.169 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.433 3.167 2.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.286 4.927 4.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -9.878 3.496 5.290 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.265 3.962 5.545 1.00 0.00 H new ATOM 367 N TRP A 28 -4.168 -1.020 2.897 1.00 0.00 N ATOM 368 CA TRP A 28 -2.860 -0.562 3.459 1.00 0.00 C ATOM 369 C TRP A 28 -1.731 -0.809 2.450 1.00 0.00 C ATOM 370 O TRP A 28 -1.938 -1.391 1.399 1.00 0.00 O ATOM 371 CB TRP A 28 -2.645 -1.339 4.775 1.00 0.00 C ATOM 372 CG TRP A 28 -2.523 -2.819 4.544 1.00 0.00 C ATOM 373 CD1 TRP A 28 -1.632 -3.416 3.719 1.00 0.00 C ATOM 374 CD2 TRP A 28 -3.289 -3.895 5.161 1.00 0.00 C ATOM 375 NE1 TRP A 28 -1.810 -4.786 3.783 1.00 0.00 N ATOM 376 CE2 TRP A 28 -2.818 -5.131 4.658 1.00 0.00 C ATOM 377 CE3 TRP A 28 -4.339 -3.919 6.097 1.00 0.00 C ATOM 378 CZ2 TRP A 28 -3.368 -6.345 5.069 1.00 0.00 C ATOM 379 CZ3 TRP A 28 -4.896 -5.139 6.512 1.00 0.00 C ATOM 380 CH2 TRP A 28 -4.411 -6.350 5.998 1.00 0.00 C ATOM 0 H TRP A 28 -4.152 -1.934 2.445 1.00 0.00 H new ATOM 0 HA TRP A 28 -2.861 0.510 3.659 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -1.744 -0.974 5.268 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.478 -1.145 5.450 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.901 -2.906 3.110 1.00 0.00 H new ATOM 0 HE1 TRP A 28 -1.262 -5.459 3.248 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -4.719 -2.992 6.499 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 -2.990 -7.275 4.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -5.702 -5.145 7.231 1.00 0.00 H new ATOM 0 HH2 TRP A 28 -4.843 -7.286 6.320 1.00 0.00 H new ATOM 391 N CYS A 29 -0.544 -0.350 2.755 1.00 0.00 N ATOM 392 CA CYS A 29 0.603 -0.529 1.814 1.00 0.00 C ATOM 393 C CYS A 29 0.988 -2.007 1.685 1.00 0.00 C ATOM 394 O CYS A 29 1.302 -2.664 2.660 1.00 0.00 O ATOM 395 CB CYS A 29 1.752 0.267 2.431 1.00 0.00 C ATOM 396 SG CYS A 29 3.208 0.132 1.368 1.00 0.00 S ATOM 0 H CYS A 29 -0.319 0.143 3.619 1.00 0.00 H new ATOM 0 HA CYS A 29 0.354 -0.187 0.810 1.00 0.00 H new ATOM 0 HB2 CYS A 29 1.466 1.313 2.545 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.978 -0.112 3.428 1.00 0.00 H new ATOM 401 N LYS A 30 0.976 -2.524 0.483 1.00 0.00 N ATOM 402 CA LYS A 30 1.351 -3.953 0.270 1.00 0.00 C ATOM 403 C LYS A 30 2.551 -4.042 -0.676 1.00 0.00 C ATOM 404 O LYS A 30 2.898 -3.085 -1.339 1.00 0.00 O ATOM 405 CB LYS A 30 0.116 -4.600 -0.359 1.00 0.00 C ATOM 406 CG LYS A 30 -0.777 -5.164 0.746 1.00 0.00 C ATOM 407 CD LYS A 30 -0.326 -6.587 1.096 1.00 0.00 C ATOM 408 CE LYS A 30 -0.800 -7.560 0.012 1.00 0.00 C ATOM 409 NZ LYS A 30 -0.599 -8.918 0.594 1.00 0.00 N ATOM 0 H LYS A 30 0.721 -2.015 -0.363 1.00 0.00 H new ATOM 0 HA LYS A 30 1.638 -4.451 1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.434 -3.865 -0.947 1.00 0.00 H new ATOM 0 HB3 LYS A 30 0.416 -5.395 -1.042 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.725 -4.528 1.629 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.817 -5.171 0.419 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.760 -6.624 1.182 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.732 -6.880 2.064 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.847 -7.390 -0.240 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.227 -7.436 -0.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.902 -9.638 -0.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.408 -9.054 0.817 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.162 -9.010 1.464 1.00 0.00 H new ATOM 423 N VAL A 31 3.187 -5.184 -0.745 1.00 0.00 N ATOM 424 CA VAL A 31 4.366 -5.332 -1.656 1.00 0.00 C ATOM 425 C VAL A 31 3.892 -5.686 -3.071 1.00 0.00 C ATOM 426 O VAL A 31 2.763 -6.093 -3.273 1.00 0.00 O ATOM 427 CB VAL A 31 5.204 -6.466 -1.067 1.00 0.00 C ATOM 428 CG1 VAL A 31 6.591 -6.479 -1.716 1.00 0.00 C ATOM 429 CG2 VAL A 31 5.361 -6.278 0.447 1.00 0.00 C ATOM 0 H VAL A 31 2.943 -6.019 -0.212 1.00 0.00 H new ATOM 0 HA VAL A 31 4.944 -4.411 -1.731 1.00 0.00 H new ATOM 0 HB VAL A 31 4.697 -7.411 -1.263 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.184 -7.290 -1.292 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.488 -6.628 -2.791 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.090 -5.528 -1.528 1.00 0.00 H new ATOM 0 HG21 VAL A 31 5.960 -7.092 0.855 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.857 -5.328 0.646 1.00 0.00 H new ATOM 0 HG23 VAL A 31 4.378 -6.280 0.918 1.00 0.00 H new