USER MOD reduce.3.24.130724 H: found=0, std=0, add=227, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 226 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 224 HIS : no HE2:sc= -0.0376 X(o=0.12,f=-0.057) USER MOD Set 1.2: A 250 GLN : amide:sc= 0.155 X(o=0.12,f=-0.057) USER MOD Single : A 231 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 232 LYS NZ :NH3+ 153:sc= 1.23 (180deg=1.12) USER MOD Single : A 240 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 251 ASN : amide:sc= 0.35 K(o=0.35,f=-7.2!) USER MOD ----------------------------------------------------------------- ATOM 30 N PRO A 222 -13.994 -1.221 4.236 1.00 0.00 N ATOM 31 CA PRO A 222 -13.803 -0.285 3.137 1.00 0.00 C ATOM 32 C PRO A 222 -13.941 -0.959 1.775 1.00 0.00 C ATOM 33 O PRO A 222 -14.061 -2.185 1.662 1.00 0.00 O ATOM 34 CB PRO A 222 -12.398 0.309 3.296 1.00 0.00 C ATOM 35 CG PRO A 222 -11.662 -0.647 4.228 1.00 0.00 C ATOM 36 CD PRO A 222 -12.738 -1.501 4.901 1.00 0.00 C ATOM 0 HA PRO A 222 -14.572 0.487 3.175 1.00 0.00 H new ATOM 0 HB2 PRO A 222 -11.893 0.387 2.333 1.00 0.00 H new ATOM 0 HB3 PRO A 222 -12.441 1.314 3.716 1.00 0.00 H new ATOM 0 HG2 PRO A 222 -10.962 -1.270 3.672 1.00 0.00 H new ATOM 0 HG3 PRO A 222 -11.081 -0.098 4.969 1.00 0.00 H new ATOM 0 HD2 PRO A 222 -12.491 -2.560 4.824 1.00 0.00 H new ATOM 0 HD3 PRO A 222 -12.806 -1.266 5.963 1.00 0.00 H new ATOM 44 N GLU A 223 -13.811 -0.140 0.735 1.00 0.00 N ATOM 45 CA GLU A 223 -13.811 -0.565 -0.654 1.00 0.00 C ATOM 46 C GLU A 223 -12.645 -1.533 -0.942 1.00 0.00 C ATOM 47 O GLU A 223 -12.868 -2.619 -1.474 1.00 0.00 O ATOM 48 CB GLU A 223 -13.798 0.656 -1.595 1.00 0.00 C ATOM 49 CG GLU A 223 -14.671 1.878 -1.238 1.00 0.00 C ATOM 50 CD GLU A 223 -16.185 1.665 -1.363 1.00 0.00 C ATOM 51 OE1 GLU A 223 -16.756 1.694 -2.475 1.00 0.00 O ATOM 52 OE2 GLU A 223 -16.877 1.532 -0.331 1.00 0.00 O ATOM 0 H GLU A 223 -13.700 0.868 0.843 1.00 0.00 H new ATOM 0 HA GLU A 223 -14.732 -1.116 -0.846 1.00 0.00 H new ATOM 0 HB2 GLU A 223 -12.767 0.999 -1.676 1.00 0.00 H new ATOM 0 HB3 GLU A 223 -14.099 0.313 -2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 223 -14.447 2.177 -0.214 1.00 0.00 H new ATOM 0 HG3 GLU A 223 -14.384 2.709 -1.882 1.00 0.00 H new ATOM 59 N HIS A 224 -11.411 -1.181 -0.554 1.00 0.00 N ATOM 60 CA HIS A 224 -10.180 -1.925 -0.838 1.00 0.00 C ATOM 61 C HIS A 224 -9.448 -2.181 0.479 1.00 0.00 C ATOM 62 O HIS A 224 -9.523 -1.345 1.387 1.00 0.00 O ATOM 63 CB HIS A 224 -9.247 -1.136 -1.783 1.00 0.00 C ATOM 64 CG HIS A 224 -9.431 -1.357 -3.266 1.00 0.00 C ATOM 65 ND1 HIS A 224 -9.155 -0.441 -4.257 1.00 0.00 N ATOM 66 CD2 HIS A 224 -9.776 -2.530 -3.881 1.00 0.00 C ATOM 67 CE1 HIS A 224 -9.361 -1.049 -5.438 1.00 0.00 C ATOM 68 NE2 HIS A 224 -9.736 -2.332 -5.265 1.00 0.00 N ATOM 0 H HIS A 224 -11.238 -0.335 -0.011 1.00 0.00 H new ATOM 0 HA HIS A 224 -10.448 -2.862 -1.327 1.00 0.00 H new ATOM 0 HB2 HIS A 224 -9.378 -0.073 -1.580 1.00 0.00 H new ATOM 0 HB3 HIS A 224 -8.217 -1.385 -1.528 1.00 0.00 H new ATOM 0 HD1 HIS A 224 -8.850 0.523 -4.120 1.00 0.00 H new ATOM 0 HD2 HIS A 224 -10.035 -3.452 -3.382 1.00 0.00 H new ATOM 0 HE1 HIS A 224 -9.242 -0.572 -6.400 1.00 0.00 H new ATOM 76 N ILE A 225 -8.709 -3.289 0.560 1.00 0.00 N ATOM 77 CA ILE A 225 -7.922 -3.738 1.709 1.00 0.00 C ATOM 78 C ILE A 225 -6.453 -3.387 1.453 1.00 0.00 C ATOM 79 O ILE A 225 -6.073 -3.298 0.284 1.00 0.00 O ATOM 80 CB ILE A 225 -8.200 -5.246 1.926 1.00 0.00 C ATOM 81 CG1 ILE A 225 -9.032 -5.292 3.206 1.00 0.00 C ATOM 82 CG2 ILE A 225 -7.003 -6.200 2.063 1.00 0.00 C ATOM 83 CD1 ILE A 225 -9.597 -6.651 3.513 1.00 0.00 C ATOM 0 H ILE A 225 -8.640 -3.937 -0.225 1.00 0.00 H new ATOM 0 HA ILE A 225 -8.198 -3.238 2.637 1.00 0.00 H new ATOM 0 HB ILE A 225 -8.677 -5.618 1.019 1.00 0.00 H new ATOM 0 HG12 ILE A 225 -8.413 -4.969 4.043 1.00 0.00 H new ATOM 0 HG13 ILE A 225 -9.852 -4.578 3.122 1.00 0.00 H new ATOM 0 HG21 ILE A 225 -7.364 -7.218 2.210 1.00 0.00 H new ATOM 0 HG22 ILE A 225 -6.398 -6.156 1.158 1.00 0.00 H new ATOM 0 HG23 ILE A 225 -6.397 -5.903 2.919 1.00 0.00 H new ATOM 0 HD11 ILE A 225 -10.175 -6.605 4.436 1.00 0.00 H new ATOM 0 HD12 ILE A 225 -10.244 -6.969 2.695 1.00 0.00 H new ATOM 0 HD13 ILE A 225 -8.782 -7.366 3.631 1.00 0.00 H new ATOM 95 N PRO A 226 -5.615 -3.194 2.487 1.00 0.00 N ATOM 96 CA PRO A 226 -4.199 -2.980 2.276 1.00 0.00 C ATOM 97 C PRO A 226 -3.502 -4.294 1.950 1.00 0.00 C ATOM 98 O PRO A 226 -3.959 -5.388 2.293 1.00 0.00 O ATOM 99 CB PRO A 226 -3.655 -2.411 3.574 1.00 0.00 C ATOM 100 CG PRO A 226 -4.561 -3.047 4.632 1.00 0.00 C ATOM 101 CD PRO A 226 -5.897 -3.280 3.913 1.00 0.00 C ATOM 0 HA PRO A 226 -4.027 -2.303 1.439 1.00 0.00 H new ATOM 0 HB2 PRO A 226 -2.609 -2.677 3.725 1.00 0.00 H new ATOM 0 HB3 PRO A 226 -3.713 -1.323 3.594 1.00 0.00 H new ATOM 0 HG2 PRO A 226 -4.142 -3.983 5.001 1.00 0.00 H new ATOM 0 HG3 PRO A 226 -4.684 -2.391 5.494 1.00 0.00 H new ATOM 0 HD2 PRO A 226 -6.311 -4.255 4.169 1.00 0.00 H new ATOM 0 HD3 PRO A 226 -6.633 -2.533 4.209 1.00 0.00 H new ATOM 109 N ASP A 227 -2.335 -4.158 1.343 1.00 0.00 N ATOM 110 CA ASP A 227 -1.536 -5.291 0.904 1.00 0.00 C ATOM 111 C ASP A 227 -0.737 -5.807 2.102 1.00 0.00 C ATOM 112 O ASP A 227 -0.027 -5.009 2.724 1.00 0.00 O ATOM 113 CB ASP A 227 -0.623 -4.879 -0.247 1.00 0.00 C ATOM 114 CG ASP A 227 -0.060 -6.131 -0.909 1.00 0.00 C ATOM 115 OD1 ASP A 227 0.719 -6.877 -0.272 1.00 0.00 O ATOM 116 OD2 ASP A 227 -0.474 -6.382 -2.064 1.00 0.00 O ATOM 0 H ASP A 227 -1.912 -3.252 1.139 1.00 0.00 H new ATOM 0 HA ASP A 227 -2.177 -6.090 0.533 1.00 0.00 H new ATOM 0 HB2 ASP A 227 -1.178 -4.286 -0.974 1.00 0.00 H new ATOM 0 HB3 ASP A 227 0.188 -4.252 0.122 1.00 0.00 H new ATOM 121 N PRO A 228 -0.900 -7.071 2.527 1.00 0.00 N ATOM 122 CA PRO A 228 -0.273 -7.568 3.745 1.00 0.00 C ATOM 123 C PRO A 228 1.217 -7.864 3.558 1.00 0.00 C ATOM 124 O PRO A 228 1.997 -7.684 4.499 1.00 0.00 O ATOM 125 CB PRO A 228 -1.040 -8.843 4.089 1.00 0.00 C ATOM 126 CG PRO A 228 -1.459 -9.373 2.721 1.00 0.00 C ATOM 127 CD PRO A 228 -1.736 -8.100 1.925 1.00 0.00 C ATOM 0 HA PRO A 228 -0.317 -6.823 4.539 1.00 0.00 H new ATOM 0 HB2 PRO A 228 -0.415 -9.558 4.624 1.00 0.00 H new ATOM 0 HB3 PRO A 228 -1.902 -8.636 4.723 1.00 0.00 H new ATOM 0 HG2 PRO A 228 -0.672 -9.972 2.262 1.00 0.00 H new ATOM 0 HG3 PRO A 228 -2.343 -10.007 2.788 1.00 0.00 H new ATOM 0 HD2 PRO A 228 -1.492 -8.236 0.871 1.00 0.00 H new ATOM 0 HD3 PRO A 228 -2.790 -7.828 1.976 1.00 0.00 H new ATOM 135 N ASP A 229 1.609 -8.375 2.393 1.00 0.00 N ATOM 136 CA ASP A 229 2.954 -8.879 2.144 1.00 0.00 C ATOM 137 C ASP A 229 3.886 -7.724 1.806 1.00 0.00 C ATOM 138 O ASP A 229 5.001 -7.653 2.331 1.00 0.00 O ATOM 139 CB ASP A 229 2.932 -9.890 0.993 1.00 0.00 C ATOM 140 CG ASP A 229 4.252 -10.642 0.807 1.00 0.00 C ATOM 141 OD1 ASP A 229 5.243 -10.384 1.532 1.00 0.00 O ATOM 142 OD2 ASP A 229 4.300 -11.490 -0.110 1.00 0.00 O ATOM 0 H ASP A 229 0.991 -8.451 1.585 1.00 0.00 H new ATOM 0 HA ASP A 229 3.318 -9.377 3.043 1.00 0.00 H new ATOM 0 HB2 ASP A 229 2.135 -10.612 1.171 1.00 0.00 H new ATOM 0 HB3 ASP A 229 2.688 -9.368 0.068 1.00 0.00 H new ATOM 147 N ALA A 230 3.414 -6.794 0.969 1.00 0.00 N ATOM 148 CA ALA A 230 4.182 -5.664 0.479 1.00 0.00 C ATOM 149 C ALA A 230 4.833 -4.893 1.631 1.00 0.00 C ATOM 150 O ALA A 230 4.150 -4.294 2.467 1.00 0.00 O ATOM 151 CB ALA A 230 3.279 -4.756 -0.353 1.00 0.00 C ATOM 0 H ALA A 230 2.460 -6.815 0.609 1.00 0.00 H new ATOM 0 HA ALA A 230 4.989 -6.035 -0.153 1.00 0.00 H new ATOM 0 HB1 ALA A 230 3.856 -3.907 -0.721 1.00 0.00 H new ATOM 0 HB2 ALA A 230 2.879 -5.316 -1.198 1.00 0.00 H new ATOM 0 HB3 ALA A 230 2.457 -4.395 0.265 1.00 0.00 H new ATOM 157 N LYS A 231 6.165 -4.881 1.644 1.00 0.00 N ATOM 158 CA LYS A 231 7.003 -4.083 2.532 1.00 0.00 C ATOM 159 C LYS A 231 7.699 -2.987 1.719 1.00 0.00 C ATOM 160 O LYS A 231 7.758 -3.066 0.490 1.00 0.00 O ATOM 161 CB LYS A 231 7.971 -5.049 3.245 1.00 0.00 C ATOM 162 CG LYS A 231 9.146 -4.376 3.971 1.00 0.00 C ATOM 163 CD LYS A 231 9.785 -5.243 5.053 1.00 0.00 C ATOM 164 CE LYS A 231 8.869 -5.316 6.276 1.00 0.00 C ATOM 165 NZ LYS A 231 9.477 -6.106 7.357 1.00 0.00 N ATOM 0 H LYS A 231 6.714 -5.456 1.004 1.00 0.00 H new ATOM 0 HA LYS A 231 6.428 -3.564 3.299 1.00 0.00 H new ATOM 0 HB2 LYS A 231 7.406 -5.637 3.968 1.00 0.00 H new ATOM 0 HB3 LYS A 231 8.370 -5.747 2.509 1.00 0.00 H new ATOM 0 HG2 LYS A 231 9.907 -4.108 3.238 1.00 0.00 H new ATOM 0 HG3 LYS A 231 8.797 -3.447 4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 231 9.968 -6.245 4.666 1.00 0.00 H new ATOM 0 HD3 LYS A 231 10.752 -4.829 5.338 1.00 0.00 H new ATOM 0 HE2 LYS A 231 8.658 -4.309 6.634 1.00 0.00 H new ATOM 0 HE3 LYS A 231 7.915 -5.760 5.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 231 8.830 -6.136 8.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 231 9.656 -7.074 7.021 1.00 0.00 H new ATOM 0 HZ3 LYS A 231 10.375 -5.668 7.644 1.00 0.00 H new ATOM 179 N LYS A 232 8.219 -1.976 2.411 1.00 0.00 N ATOM 180 CA LYS A 232 9.157 -0.969 1.916 1.00 0.00 C ATOM 181 C LYS A 232 10.091 -1.525 0.824 1.00 0.00 C ATOM 182 O LYS A 232 10.575 -2.662 0.938 1.00 0.00 O ATOM 183 CB LYS A 232 10.022 -0.452 3.084 1.00 0.00 C ATOM 184 CG LYS A 232 9.701 0.973 3.547 1.00 0.00 C ATOM 185 CD LYS A 232 10.668 1.412 4.660 1.00 0.00 C ATOM 186 CE LYS A 232 12.118 1.589 4.185 1.00 0.00 C ATOM 187 NZ LYS A 232 13.070 1.720 5.311 1.00 0.00 N ATOM 0 H LYS A 232 7.983 -1.828 3.392 1.00 0.00 H new ATOM 0 HA LYS A 232 8.565 -0.164 1.480 1.00 0.00 H new ATOM 0 HB2 LYS A 232 9.904 -1.128 3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 232 11.070 -0.494 2.786 1.00 0.00 H new ATOM 0 HG2 LYS A 232 9.773 1.660 2.704 1.00 0.00 H new ATOM 0 HG3 LYS A 232 8.674 1.020 3.910 1.00 0.00 H new ATOM 0 HD2 LYS A 232 10.317 2.353 5.084 1.00 0.00 H new ATOM 0 HD3 LYS A 232 10.645 0.673 5.461 1.00 0.00 H new ATOM 0 HE2 LYS A 232 12.403 0.735 3.570 1.00 0.00 H new ATOM 0 HE3 LYS A 232 12.184 2.474 3.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 232 14.009 1.386 5.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 232 13.133 2.718 5.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 232 12.738 1.148 6.114 1.00 0.00 H new ATOM 201 N PRO A 233 10.418 -0.718 -0.196 1.00 0.00 N ATOM 202 CA PRO A 233 11.592 -0.954 -1.017 1.00 0.00 C ATOM 203 C PRO A 233 12.869 -0.900 -0.176 1.00 0.00 C ATOM 204 O PRO A 233 12.945 -0.254 0.873 1.00 0.00 O ATOM 205 CB PRO A 233 11.604 0.152 -2.080 1.00 0.00 C ATOM 206 CG PRO A 233 10.299 0.921 -1.917 1.00 0.00 C ATOM 207 CD PRO A 233 9.775 0.541 -0.537 1.00 0.00 C ATOM 0 HA PRO A 233 11.556 -1.944 -1.472 1.00 0.00 H new ATOM 0 HB2 PRO A 233 12.462 0.811 -1.945 1.00 0.00 H new ATOM 0 HB3 PRO A 233 11.682 -0.272 -3.081 1.00 0.00 H new ATOM 0 HG2 PRO A 233 10.464 1.996 -1.992 1.00 0.00 H new ATOM 0 HG3 PRO A 233 9.585 0.653 -2.696 1.00 0.00 H new ATOM 0 HD2 PRO A 233 10.013 1.312 0.196 1.00 0.00 H new ATOM 0 HD3 PRO A 233 8.690 0.435 -0.547 1.00 0.00 H new ATOM 215 N GLU A 234 13.913 -1.519 -0.710 1.00 0.00 N ATOM 216 CA GLU A 234 15.300 -1.157 -0.445 1.00 0.00 C ATOM 217 C GLU A 234 15.563 0.229 -1.046 1.00 0.00 C ATOM 218 O GLU A 234 16.133 1.092 -0.385 1.00 0.00 O ATOM 219 CB GLU A 234 16.197 -2.235 -1.070 1.00 0.00 C ATOM 220 CG GLU A 234 16.612 -3.284 -0.027 1.00 0.00 C ATOM 221 CD GLU A 234 17.221 -4.541 -0.655 1.00 0.00 C ATOM 222 OE1 GLU A 234 16.464 -5.304 -1.304 1.00 0.00 O ATOM 223 OE2 GLU A 234 18.424 -4.826 -0.440 1.00 0.00 O ATOM 0 H GLU A 234 13.818 -2.304 -1.354 1.00 0.00 H new ATOM 0 HA GLU A 234 15.513 -1.106 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 234 15.668 -2.722 -1.889 1.00 0.00 H new ATOM 0 HB3 GLU A 234 17.086 -1.770 -1.496 1.00 0.00 H new ATOM 0 HG2 GLU A 234 17.334 -2.841 0.659 1.00 0.00 H new ATOM 0 HG3 GLU A 234 15.741 -3.565 0.565 1.00 0.00 H new ATOM 230 N ASP A 235 15.064 0.469 -2.265 1.00 0.00 N ATOM 231 CA ASP A 235 15.137 1.715 -3.040 1.00 0.00 C ATOM 232 C ASP A 235 14.185 2.792 -2.469 1.00 0.00 C ATOM 233 O ASP A 235 13.506 3.503 -3.211 1.00 0.00 O ATOM 234 CB ASP A 235 14.815 1.408 -4.524 1.00 0.00 C ATOM 235 CG ASP A 235 15.871 0.596 -5.287 1.00 0.00 C ATOM 236 OD1 ASP A 235 16.782 -0.001 -4.666 1.00 0.00 O ATOM 237 OD2 ASP A 235 15.732 0.475 -6.527 1.00 0.00 O ATOM 0 H ASP A 235 14.561 -0.257 -2.774 1.00 0.00 H new ATOM 0 HA ASP A 235 16.147 2.120 -2.969 1.00 0.00 H new ATOM 0 HB2 ASP A 235 13.869 0.867 -4.566 1.00 0.00 H new ATOM 0 HB3 ASP A 235 14.665 2.353 -5.046 1.00 0.00 H new ATOM 242 N TRP A 236 14.030 2.856 -1.145 1.00 0.00 N ATOM 243 CA TRP A 236 13.259 3.846 -0.425 1.00 0.00 C ATOM 244 C TRP A 236 14.163 4.864 0.258 1.00 0.00 C ATOM 245 O TRP A 236 15.040 4.506 1.050 1.00 0.00 O ATOM 246 CB TRP A 236 12.356 3.166 0.604 1.00 0.00 C ATOM 247 CG TRP A 236 11.269 4.083 1.053 1.00 0.00 C ATOM 248 CD1 TRP A 236 11.088 4.587 2.292 1.00 0.00 C ATOM 249 CD2 TRP A 236 10.292 4.740 0.203 1.00 0.00 C ATOM 250 NE1 TRP A 236 10.063 5.515 2.261 1.00 0.00 N ATOM 251 CE2 TRP A 236 9.503 5.607 1.006 1.00 0.00 C ATOM 252 CE3 TRP A 236 10.038 4.710 -1.181 1.00 0.00 C ATOM 253 CZ2 TRP A 236 8.444 6.349 0.473 1.00 0.00 C ATOM 254 CZ3 TRP A 236 9.020 5.510 -1.735 1.00 0.00 C ATOM 255 CH2 TRP A 236 8.205 6.303 -0.908 1.00 0.00 C ATOM 0 H TRP A 236 14.467 2.177 -0.521 1.00 0.00 H new ATOM 0 HA TRP A 236 12.640 4.379 -1.146 1.00 0.00 H new ATOM 0 HB2 TRP A 236 11.921 2.265 0.172 1.00 0.00 H new ATOM 0 HB3 TRP A 236 12.950 2.853 1.463 1.00 0.00 H new ATOM 0 HD1 TRP A 236 11.654 4.309 3.169 1.00 0.00 H new ATOM 0 HE1 TRP A 236 9.760 6.063 3.066 1.00 0.00 H new ATOM 0 HE3 TRP A 236 10.627 4.070 -1.821 1.00 0.00 H new ATOM 0 HZ2 TRP A 236 7.818 6.950 1.117 1.00 0.00 H new ATOM 0 HZ3 TRP A 236 8.864 5.514 -2.804 1.00 0.00 H new ATOM 0 HH2 TRP A 236 7.396 6.876 -1.336 1.00 0.00 H new ATOM 266 N ASP A 237 13.914 6.140 -0.020 1.00 0.00 N ATOM 267 CA ASP A 237 14.672 7.253 0.515 1.00 0.00 C ATOM 268 C ASP A 237 13.909 7.814 1.708 1.00 0.00 C ATOM 269 O ASP A 237 13.123 8.751 1.569 1.00 0.00 O ATOM 270 CB ASP A 237 14.872 8.350 -0.542 1.00 0.00 C ATOM 271 CG ASP A 237 15.592 7.885 -1.800 1.00 0.00 C ATOM 272 OD1 ASP A 237 16.826 7.689 -1.766 1.00 0.00 O ATOM 273 OD2 ASP A 237 14.922 7.775 -2.848 1.00 0.00 O ATOM 0 H ASP A 237 13.158 6.430 -0.641 1.00 0.00 H new ATOM 0 HA ASP A 237 15.660 6.906 0.818 1.00 0.00 H new ATOM 0 HB2 ASP A 237 13.898 8.750 -0.822 1.00 0.00 H new ATOM 0 HB3 ASP A 237 15.437 9.169 -0.096 1.00 0.00 H new ATOM 278 N GLU A 238 14.159 7.303 2.911 1.00 0.00 N ATOM 279 CA GLU A 238 13.610 7.907 4.132 1.00 0.00 C ATOM 280 C GLU A 238 14.152 9.323 4.418 1.00 0.00 C ATOM 281 O GLU A 238 13.798 9.930 5.429 1.00 0.00 O ATOM 282 CB GLU A 238 13.840 6.974 5.329 1.00 0.00 C ATOM 283 CG GLU A 238 12.875 5.785 5.307 1.00 0.00 C ATOM 284 CD GLU A 238 12.689 5.174 6.698 1.00 0.00 C ATOM 285 OE1 GLU A 238 12.262 5.883 7.642 1.00 0.00 O ATOM 286 OE2 GLU A 238 12.921 3.956 6.832 1.00 0.00 O ATOM 0 H GLU A 238 14.735 6.476 3.071 1.00 0.00 H new ATOM 0 HA GLU A 238 12.540 8.031 3.968 1.00 0.00 H new ATOM 0 HB2 GLU A 238 14.867 6.610 5.316 1.00 0.00 H new ATOM 0 HB3 GLU A 238 13.711 7.532 6.257 1.00 0.00 H new ATOM 0 HG2 GLU A 238 11.909 6.109 4.921 1.00 0.00 H new ATOM 0 HG3 GLU A 238 13.252 5.024 4.624 1.00 0.00 H new ATOM 293 N GLU A 239 15.012 9.858 3.555 1.00 0.00 N ATOM 294 CA GLU A 239 15.593 11.184 3.645 1.00 0.00 C ATOM 295 C GLU A 239 15.071 12.119 2.555 1.00 0.00 C ATOM 296 O GLU A 239 15.401 13.307 2.554 1.00 0.00 O ATOM 297 CB GLU A 239 17.117 11.045 3.578 1.00 0.00 C ATOM 298 CG GLU A 239 17.727 11.952 4.641 1.00 0.00 C ATOM 299 CD GLU A 239 19.245 11.956 4.628 1.00 0.00 C ATOM 300 OE1 GLU A 239 19.843 10.863 4.726 1.00 0.00 O ATOM 301 OE2 GLU A 239 19.832 13.060 4.659 1.00 0.00 O ATOM 0 H GLU A 239 15.336 9.347 2.733 1.00 0.00 H new ATOM 0 HA GLU A 239 15.301 11.638 4.592 1.00 0.00 H new ATOM 0 HB2 GLU A 239 17.412 10.009 3.748 1.00 0.00 H new ATOM 0 HB3 GLU A 239 17.481 11.322 2.588 1.00 0.00 H new ATOM 0 HG2 GLU A 239 17.367 12.970 4.491 1.00 0.00 H new ATOM 0 HG3 GLU A 239 17.380 11.633 5.624 1.00 0.00 H new ATOM 308 N MET A 240 14.262 11.590 1.636 1.00 0.00 N ATOM 309 CA MET A 240 13.608 12.365 0.589 1.00 0.00 C ATOM 310 C MET A 240 12.107 12.226 0.731 1.00 0.00 C ATOM 311 O MET A 240 11.402 13.232 0.831 1.00 0.00 O ATOM 312 CB MET A 240 14.069 11.947 -0.814 1.00 0.00 C ATOM 313 CG MET A 240 15.467 12.481 -1.158 1.00 0.00 C ATOM 314 SD MET A 240 15.653 13.085 -2.861 1.00 0.00 S ATOM 315 CE MET A 240 16.756 11.823 -3.554 1.00 0.00 C ATOM 0 H MET A 240 14.041 10.595 1.601 1.00 0.00 H new ATOM 0 HA MET A 240 13.891 13.411 0.708 1.00 0.00 H new ATOM 0 HB2 MET A 240 14.072 10.859 -0.883 1.00 0.00 H new ATOM 0 HB3 MET A 240 13.353 12.311 -1.551 1.00 0.00 H new ATOM 0 HG2 MET A 240 15.710 13.292 -0.471 1.00 0.00 H new ATOM 0 HG3 MET A 240 16.196 11.689 -0.987 1.00 0.00 H new ATOM 0 HE1 MET A 240 16.964 12.055 -4.598 1.00 0.00 H new ATOM 0 HE2 MET A 240 17.690 11.808 -2.992 1.00 0.00 H new ATOM 0 HE3 MET A 240 16.278 10.846 -3.488 1.00 0.00 H new ATOM 325 N ASP A 241 11.628 10.985 0.739 1.00 0.00 N ATOM 326 CA ASP A 241 10.212 10.683 0.726 1.00 0.00 C ATOM 327 C ASP A 241 9.630 10.751 2.141 1.00 0.00 C ATOM 328 O ASP A 241 9.030 11.765 2.507 1.00 0.00 O ATOM 329 CB ASP A 241 9.929 9.352 0.023 1.00 0.00 C ATOM 330 CG ASP A 241 8.562 9.490 -0.623 1.00 0.00 C ATOM 331 OD1 ASP A 241 7.557 9.459 0.115 1.00 0.00 O ATOM 332 OD2 ASP A 241 8.525 9.815 -1.835 1.00 0.00 O ATOM 0 H ASP A 241 12.224 10.157 0.755 1.00 0.00 H new ATOM 0 HA ASP A 241 9.700 11.446 0.139 1.00 0.00 H new ATOM 0 HB2 ASP A 241 10.692 9.138 -0.725 1.00 0.00 H new ATOM 0 HB3 ASP A 241 9.940 8.527 0.735 1.00 0.00 H new ATOM 337 N GLY A 242 9.870 9.744 2.989 1.00 0.00 N ATOM 338 CA GLY A 242 9.344 9.686 4.353 1.00 0.00 C ATOM 339 C GLY A 242 8.650 8.367 4.628 1.00 0.00 C ATOM 340 O GLY A 242 9.206 7.307 4.318 1.00 0.00 O ATOM 0 H GLY A 242 10.443 8.937 2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 242 10.159 9.824 5.064 1.00 0.00 H new ATOM 0 HA3 GLY A 242 8.643 10.506 4.508 1.00 0.00 H new ATOM 344 N GLU A 243 7.476 8.418 5.261 1.00 0.00 N ATOM 345 CA GLU A 243 6.626 7.259 5.462 1.00 0.00 C ATOM 346 C GLU A 243 6.216 6.726 4.094 1.00 0.00 C ATOM 347 O GLU A 243 5.532 7.397 3.317 1.00 0.00 O ATOM 348 CB GLU A 243 5.407 7.604 6.337 1.00 0.00 C ATOM 349 CG GLU A 243 5.509 6.831 7.656 1.00 0.00 C ATOM 350 CD GLU A 243 4.284 7.041 8.545 1.00 0.00 C ATOM 351 OE1 GLU A 243 4.319 7.995 9.353 1.00 0.00 O ATOM 352 OE2 GLU A 243 3.326 6.230 8.494 1.00 0.00 O ATOM 0 H GLU A 243 7.091 9.279 5.650 1.00 0.00 H new ATOM 0 HA GLU A 243 7.173 6.485 6.000 1.00 0.00 H new ATOM 0 HB2 GLU A 243 5.373 8.676 6.530 1.00 0.00 H new ATOM 0 HB3 GLU A 243 4.485 7.344 5.818 1.00 0.00 H new ATOM 0 HG2 GLU A 243 5.624 5.768 7.444 1.00 0.00 H new ATOM 0 HG3 GLU A 243 6.404 7.148 8.192 1.00 0.00 H new ATOM 359 N TRP A 244 6.683 5.519 3.798 1.00 0.00 N ATOM 360 CA TRP A 244 6.125 4.706 2.741 1.00 0.00 C ATOM 361 C TRP A 244 4.715 4.298 3.177 1.00 0.00 C ATOM 362 O TRP A 244 4.423 4.246 4.379 1.00 0.00 O ATOM 363 CB TRP A 244 7.040 3.496 2.552 1.00 0.00 C ATOM 364 CG TRP A 244 6.698 2.597 1.417 1.00 0.00 C ATOM 365 CD1 TRP A 244 6.816 2.872 0.099 1.00 0.00 C ATOM 366 CD2 TRP A 244 6.169 1.252 1.502 1.00 0.00 C ATOM 367 NE1 TRP A 244 6.388 1.781 -0.631 1.00 0.00 N ATOM 368 CE2 TRP A 244 5.951 0.761 0.187 1.00 0.00 C ATOM 369 CE3 TRP A 244 5.889 0.391 2.574 1.00 0.00 C ATOM 370 CZ2 TRP A 244 5.426 -0.516 -0.044 1.00 0.00 C ATOM 371 CZ3 TRP A 244 5.411 -0.907 2.355 1.00 0.00 C ATOM 372 CH2 TRP A 244 5.139 -1.347 1.048 1.00 0.00 C ATOM 0 H TRP A 244 7.462 5.081 4.290 1.00 0.00 H new ATOM 0 HA TRP A 244 6.057 5.234 1.790 1.00 0.00 H new ATOM 0 HB2 TRP A 244 8.060 3.854 2.413 1.00 0.00 H new ATOM 0 HB3 TRP A 244 7.030 2.910 3.471 1.00 0.00 H new ATOM 0 HD1 TRP A 244 7.186 3.797 -0.317 1.00 0.00 H new ATOM 0 HE1 TRP A 244 6.394 1.735 -1.650 1.00 0.00 H new ATOM 0 HE3 TRP A 244 6.045 0.735 3.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 244 5.244 -0.857 -1.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 244 5.251 -1.571 3.192 1.00 0.00 H new ATOM 0 HH2 TRP A 244 4.709 -2.324 0.885 1.00 0.00 H new ATOM 383 N GLU A 245 3.849 3.981 2.220 1.00 0.00 N ATOM 384 CA GLU A 245 2.513 3.464 2.481 1.00 0.00 C ATOM 385 C GLU A 245 2.278 2.338 1.470 1.00 0.00 C ATOM 386 O GLU A 245 2.503 2.547 0.272 1.00 0.00 O ATOM 387 CB GLU A 245 1.448 4.570 2.376 1.00 0.00 C ATOM 388 CG GLU A 245 1.624 5.635 3.469 1.00 0.00 C ATOM 389 CD GLU A 245 0.477 6.644 3.539 1.00 0.00 C ATOM 390 OE1 GLU A 245 0.044 7.225 2.519 1.00 0.00 O ATOM 391 OE2 GLU A 245 -0.035 6.877 4.659 1.00 0.00 O ATOM 0 H GLU A 245 4.060 4.078 1.227 1.00 0.00 H new ATOM 0 HA GLU A 245 2.432 3.084 3.499 1.00 0.00 H new ATOM 0 HB2 GLU A 245 1.509 5.042 1.395 1.00 0.00 H new ATOM 0 HB3 GLU A 245 0.455 4.128 2.456 1.00 0.00 H new ATOM 0 HG2 GLU A 245 1.718 5.139 4.435 1.00 0.00 H new ATOM 0 HG3 GLU A 245 2.557 6.171 3.294 1.00 0.00 H new ATOM 398 N PRO A 246 1.880 1.132 1.904 1.00 0.00 N ATOM 399 CA PRO A 246 1.790 -0.024 1.022 1.00 0.00 C ATOM 400 C PRO A 246 0.682 0.127 -0.029 1.00 0.00 C ATOM 401 O PRO A 246 -0.193 0.995 0.095 1.00 0.00 O ATOM 402 CB PRO A 246 1.552 -1.232 1.936 1.00 0.00 C ATOM 403 CG PRO A 246 0.943 -0.628 3.198 1.00 0.00 C ATOM 404 CD PRO A 246 1.556 0.768 3.270 1.00 0.00 C ATOM 0 HA PRO A 246 2.705 -0.141 0.442 1.00 0.00 H new ATOM 0 HB2 PRO A 246 0.879 -1.955 1.475 1.00 0.00 H new ATOM 0 HB3 PRO A 246 2.482 -1.757 2.154 1.00 0.00 H new ATOM 0 HG2 PRO A 246 -0.144 -0.584 3.135 1.00 0.00 H new ATOM 0 HG3 PRO A 246 1.188 -1.218 4.081 1.00 0.00 H new ATOM 0 HD2 PRO A 246 0.856 1.480 3.708 1.00 0.00 H new ATOM 0 HD3 PRO A 246 2.448 0.771 3.897 1.00 0.00 H new ATOM 412 N PRO A 247 0.677 -0.742 -1.050 1.00 0.00 N ATOM 413 CA PRO A 247 -0.424 -0.827 -1.986 1.00 0.00 C ATOM 414 C PRO A 247 -1.689 -1.384 -1.322 1.00 0.00 C ATOM 415 O PRO A 247 -1.747 -1.635 -0.110 1.00 0.00 O ATOM 416 CB PRO A 247 0.061 -1.727 -3.117 1.00 0.00 C ATOM 417 CG PRO A 247 1.233 -2.527 -2.559 1.00 0.00 C ATOM 418 CD PRO A 247 1.667 -1.781 -1.297 1.00 0.00 C ATOM 0 HA PRO A 247 -0.703 0.159 -2.358 1.00 0.00 H new ATOM 0 HB2 PRO A 247 -0.736 -2.390 -3.455 1.00 0.00 H new ATOM 0 HB3 PRO A 247 0.370 -1.135 -3.979 1.00 0.00 H new ATOM 0 HG2 PRO A 247 0.936 -3.550 -2.329 1.00 0.00 H new ATOM 0 HG3 PRO A 247 2.048 -2.586 -3.281 1.00 0.00 H new ATOM 0 HD2 PRO A 247 1.729 -2.463 -0.449 1.00 0.00 H new ATOM 0 HD3 PRO A 247 2.657 -1.345 -1.429 1.00 0.00 H new ATOM 426 N VAL A 248 -2.715 -1.589 -2.142 1.00 0.00 N ATOM 427 CA VAL A 248 -3.976 -2.173 -1.788 1.00 0.00 C ATOM 428 C VAL A 248 -4.345 -3.286 -2.755 1.00 0.00 C ATOM 429 O VAL A 248 -3.707 -3.449 -3.804 1.00 0.00 O ATOM 430 CB VAL A 248 -5.038 -1.081 -1.808 1.00 0.00 C ATOM 431 CG1 VAL A 248 -4.813 -0.108 -0.656 1.00 0.00 C ATOM 432 CG2 VAL A 248 -5.146 -0.274 -3.112 1.00 0.00 C ATOM 0 H VAL A 248 -2.671 -1.331 -3.128 1.00 0.00 H new ATOM 0 HA VAL A 248 -3.909 -2.609 -0.791 1.00 0.00 H new ATOM 0 HB VAL A 248 -5.979 -1.623 -1.711 1.00 0.00 H new ATOM 0 HG11 VAL A 248 -5.578 0.668 -0.681 1.00 0.00 H new ATOM 0 HG12 VAL A 248 -4.871 -0.645 0.291 1.00 0.00 H new ATOM 0 HG13 VAL A 248 -3.829 0.350 -0.753 1.00 0.00 H new ATOM 0 HG21 VAL A 248 -5.933 0.474 -3.013 1.00 0.00 H new ATOM 0 HG22 VAL A 248 -4.196 0.222 -3.312 1.00 0.00 H new ATOM 0 HG23 VAL A 248 -5.386 -0.945 -3.937 1.00 0.00 H new ATOM 442 N ILE A 249 -5.385 -4.036 -2.393 1.00 0.00 N ATOM 443 CA ILE A 249 -5.915 -5.165 -3.115 1.00 0.00 C ATOM 444 C ILE A 249 -7.435 -5.145 -2.993 1.00 0.00 C ATOM 445 O ILE A 249 -8.023 -4.469 -2.138 1.00 0.00 O ATOM 446 CB ILE A 249 -5.299 -6.490 -2.593 1.00 0.00 C ATOM 447 CG1 ILE A 249 -5.781 -6.935 -1.198 1.00 0.00 C ATOM 448 CG2 ILE A 249 -3.772 -6.354 -2.526 1.00 0.00 C ATOM 449 CD1 ILE A 249 -5.653 -8.446 -0.967 1.00 0.00 C ATOM 0 H ILE A 249 -5.903 -3.851 -1.534 1.00 0.00 H new ATOM 0 HA ILE A 249 -5.648 -5.099 -4.170 1.00 0.00 H new ATOM 0 HB ILE A 249 -5.630 -7.248 -3.303 1.00 0.00 H new ATOM 0 HG12 ILE A 249 -5.206 -6.408 -0.437 1.00 0.00 H new ATOM 0 HG13 ILE A 249 -6.823 -6.642 -1.070 1.00 0.00 H new ATOM 0 HG21 ILE A 249 -3.340 -7.285 -2.159 1.00 0.00 H new ATOM 0 HG22 ILE A 249 -3.382 -6.140 -3.521 1.00 0.00 H new ATOM 0 HG23 ILE A 249 -3.508 -5.540 -1.850 1.00 0.00 H new ATOM 0 HD11 ILE A 249 -6.009 -8.693 0.033 1.00 0.00 H new ATOM 0 HD12 ILE A 249 -6.251 -8.979 -1.707 1.00 0.00 H new ATOM 0 HD13 ILE A 249 -4.608 -8.742 -1.063 1.00 0.00 H new ATOM 461 N GLN A 250 -8.058 -5.960 -3.829 1.00 0.00 N ATOM 462 CA GLN A 250 -9.446 -6.361 -3.725 1.00 0.00 C ATOM 463 C GLN A 250 -9.752 -6.912 -2.336 1.00 0.00 C ATOM 464 O GLN A 250 -9.209 -7.938 -1.921 1.00 0.00 O ATOM 465 CB GLN A 250 -9.728 -7.401 -4.817 1.00 0.00 C ATOM 466 CG GLN A 250 -9.977 -6.708 -6.158 1.00 0.00 C ATOM 467 CD GLN A 250 -11.407 -6.197 -6.216 1.00 0.00 C ATOM 468 OE1 GLN A 250 -12.331 -6.983 -6.393 1.00 0.00 O ATOM 469 NE2 GLN A 250 -11.628 -4.898 -6.058 1.00 0.00 N ATOM 0 H GLN A 250 -7.587 -6.376 -4.632 1.00 0.00 H new ATOM 0 HA GLN A 250 -10.096 -5.498 -3.869 1.00 0.00 H new ATOM 0 HB2 GLN A 250 -8.884 -8.085 -4.904 1.00 0.00 H new ATOM 0 HB3 GLN A 250 -10.596 -8.000 -4.543 1.00 0.00 H new ATOM 0 HG2 GLN A 250 -9.280 -5.880 -6.285 1.00 0.00 H new ATOM 0 HG3 GLN A 250 -9.797 -7.405 -6.977 1.00 0.00 H new ATOM 0 HE21 GLN A 250 -10.845 -4.261 -5.912 1.00 0.00 H new ATOM 0 HE22 GLN A 250 -12.581 -4.536 -6.083 1.00 0.00 H new ATOM 478 N ASN A 251 -10.640 -6.219 -1.623 1.00 0.00 N ATOM 479 CA ASN A 251 -11.227 -6.723 -0.394 1.00 0.00 C ATOM 480 C ASN A 251 -12.205 -7.838 -0.764 1.00 0.00 C ATOM 481 O ASN A 251 -13.170 -7.555 -1.480 1.00 0.00 O ATOM 482 CB ASN A 251 -11.973 -5.597 0.319 1.00 0.00 C ATOM 483 CG ASN A 251 -12.838 -6.070 1.487 1.00 0.00 C ATOM 484 OD1 ASN A 251 -12.688 -7.159 2.029 1.00 0.00 O ATOM 485 ND2 ASN A 251 -13.762 -5.240 1.940 1.00 0.00 N ATOM 0 H ASN A 251 -10.969 -5.291 -1.887 1.00 0.00 H new ATOM 0 HA ASN A 251 -10.452 -7.103 0.271 1.00 0.00 H new ATOM 0 HB2 ASN A 251 -11.249 -4.870 0.687 1.00 0.00 H new ATOM 0 HB3 ASN A 251 -12.605 -5.079 -0.402 1.00 0.00 H new ATOM 0 HD21 ASN A 251 -14.343 -5.508 2.734 1.00 0.00 H new ATOM 0 HD22 ASN A 251 -13.894 -4.332 1.495 1.00 0.00 H new ATOM 492 N PRO A 252 -12.015 -9.072 -0.274 1.00 0.00 N ATOM 493 CA PRO A 252 -12.901 -10.176 -0.595 1.00 0.00 C ATOM 494 C PRO A 252 -14.334 -9.917 -0.116 1.00 0.00 C ATOM 495 O PRO A 252 -15.284 -10.259 -0.816 1.00 0.00 O ATOM 496 CB PRO A 252 -12.267 -11.393 0.084 1.00 0.00 C ATOM 497 CG PRO A 252 -11.522 -10.791 1.270 1.00 0.00 C ATOM 498 CD PRO A 252 -10.989 -9.498 0.663 1.00 0.00 C ATOM 0 HA PRO A 252 -13.000 -10.324 -1.670 1.00 0.00 H new ATOM 0 HB2 PRO A 252 -13.021 -12.111 0.406 1.00 0.00 H new ATOM 0 HB3 PRO A 252 -11.591 -11.921 -0.589 1.00 0.00 H new ATOM 0 HG2 PRO A 252 -12.181 -10.606 2.118 1.00 0.00 H new ATOM 0 HG3 PRO A 252 -10.721 -11.440 1.624 1.00 0.00 H new ATOM 0 HD2 PRO A 252 -10.817 -8.743 1.430 1.00 0.00 H new ATOM 0 HD3 PRO A 252 -10.037 -9.662 0.158 1.00 0.00 H new ATOM 506 N GLU A 253 -14.500 -9.288 1.048 1.00 0.00 N ATOM 507 CA GLU A 253 -15.775 -9.126 1.744 1.00 0.00 C ATOM 508 C GLU A 253 -16.424 -7.775 1.374 1.00 0.00 C ATOM 509 O GLU A 253 -17.455 -7.394 1.923 1.00 0.00 O ATOM 510 CB GLU A 253 -15.483 -9.282 3.250 1.00 0.00 C ATOM 511 CG GLU A 253 -16.699 -9.534 4.150 1.00 0.00 C ATOM 512 CD GLU A 253 -16.325 -9.466 5.636 1.00 0.00 C ATOM 513 OE1 GLU A 253 -15.714 -10.424 6.167 1.00 0.00 O ATOM 514 OE2 GLU A 253 -16.657 -8.465 6.319 1.00 0.00 O ATOM 0 H GLU A 253 -13.721 -8.862 1.550 1.00 0.00 H new ATOM 0 HA GLU A 253 -16.504 -9.880 1.447 1.00 0.00 H new ATOM 0 HB2 GLU A 253 -14.783 -10.107 3.380 1.00 0.00 H new ATOM 0 HB3 GLU A 253 -14.980 -8.379 3.597 1.00 0.00 H new ATOM 0 HG2 GLU A 253 -17.471 -8.796 3.934 1.00 0.00 H new ATOM 0 HG3 GLU A 253 -17.122 -10.513 3.925 1.00 0.00 H new