USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 250 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 92 CYS SG : rot -140:sc= 0.362 USER MOD Set 1.2: A 95 HIS : no HD1:sc= -0.0245 K(o=-1.9,f=-3.3) USER MOD Set 1.3: A 111 CYS SG : rot -70:sc= -2.35! USER MOD Set 1.4: A 114 CYS SG : rot 123:sc= 0.13 USER MOD Single : A 100 HIS : no HE2:sc= 0.383 K(o=0.38,f=-4.5!) USER MOD Single : A 103 CYS SG : rot 16:sc= -0.108 USER MOD Single : A 105 LYS NZ :NH3+ -109:sc= -0.907 (180deg=-3.21!) USER MOD Single : A 108 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 116 GLN : amide:sc= 0 X(o=0,f=-0.41) USER MOD Single : A 117 SER OG : rot 180:sc= 0 USER MOD Single : A 125 MET CE :methyl 144:sc= -0.128 (180deg=-0.483) USER MOD ----------------------------------------------------------------- ATOM 46 N GLU A 90 10.442 5.302 -9.339 1.00 0.00 N ATOM 47 CA GLU A 90 10.905 6.413 -10.183 1.00 0.00 C ATOM 48 C GLU A 90 9.695 7.140 -10.804 1.00 0.00 C ATOM 49 O GLU A 90 9.854 8.019 -11.651 1.00 0.00 O ATOM 50 CB GLU A 90 11.810 5.853 -11.303 1.00 0.00 C ATOM 51 CG GLU A 90 11.092 4.864 -12.259 1.00 0.00 C ATOM 52 CD GLU A 90 11.934 4.492 -13.479 1.00 0.00 C ATOM 53 OE1 GLU A 90 12.298 5.408 -14.243 1.00 0.00 O ATOM 54 OE2 GLU A 90 12.223 3.298 -13.688 1.00 0.00 O ATOM 0 HA GLU A 90 11.468 7.122 -9.576 1.00 0.00 H new ATOM 0 HB2 GLU A 90 12.205 6.684 -11.887 1.00 0.00 H new ATOM 0 HB3 GLU A 90 12.663 5.349 -10.849 1.00 0.00 H new ATOM 0 HG2 GLU A 90 10.838 3.957 -11.710 1.00 0.00 H new ATOM 0 HG3 GLU A 90 10.154 5.307 -12.594 1.00 0.00 H new ATOM 61 N ARG A 91 8.483 6.724 -10.387 1.00 0.00 N ATOM 62 CA ARG A 91 7.210 7.346 -10.761 1.00 0.00 C ATOM 63 C ARG A 91 6.562 7.933 -9.508 1.00 0.00 C ATOM 64 O ARG A 91 6.572 7.287 -8.450 1.00 0.00 O ATOM 65 CB ARG A 91 6.267 6.298 -11.408 1.00 0.00 C ATOM 66 CG ARG A 91 6.773 5.750 -12.763 1.00 0.00 C ATOM 67 CD ARG A 91 6.021 4.483 -13.213 1.00 0.00 C ATOM 68 NE ARG A 91 6.197 3.377 -12.246 1.00 0.00 N ATOM 69 CZ ARG A 91 7.254 2.549 -12.190 1.00 0.00 C ATOM 70 NH1 ARG A 91 8.250 2.649 -13.060 1.00 0.00 N ATOM 71 NH2 ARG A 91 7.304 1.628 -11.245 1.00 0.00 N ATOM 0 H ARG A 91 8.366 5.925 -9.764 1.00 0.00 H new ATOM 0 HA ARG A 91 7.391 8.137 -11.489 1.00 0.00 H new ATOM 0 HB2 ARG A 91 6.137 5.465 -10.717 1.00 0.00 H new ATOM 0 HB3 ARG A 91 5.285 6.748 -11.553 1.00 0.00 H new ATOM 0 HG2 ARG A 91 6.664 6.522 -13.525 1.00 0.00 H new ATOM 0 HG3 ARG A 91 7.837 5.527 -12.685 1.00 0.00 H new ATOM 0 HD2 ARG A 91 4.960 4.707 -13.322 1.00 0.00 H new ATOM 0 HD3 ARG A 91 6.383 4.172 -14.193 1.00 0.00 H new ATOM 0 HE ARG A 91 5.453 3.231 -11.564 1.00 0.00 H new ATOM 0 HH11 ARG A 91 8.222 3.363 -13.787 1.00 0.00 H new ATOM 0 HH12 ARG A 91 9.044 2.011 -13.002 1.00 0.00 H new ATOM 0 HH21 ARG A 91 6.545 1.551 -10.568 1.00 0.00 H new ATOM 0 HH22 ARG A 91 8.101 0.994 -11.193 1.00 0.00 H new ATOM 85 N CYS A 92 6.049 9.172 -9.617 1.00 0.00 N ATOM 86 CA CYS A 92 5.324 9.833 -8.523 1.00 0.00 C ATOM 87 C CYS A 92 3.987 9.101 -8.340 1.00 0.00 C ATOM 88 O CYS A 92 3.069 9.290 -9.140 1.00 0.00 O ATOM 89 CB CYS A 92 5.099 11.334 -8.838 1.00 0.00 C ATOM 90 SG CYS A 92 4.628 12.373 -7.421 1.00 0.00 S ATOM 0 H CYS A 92 6.126 9.738 -10.462 1.00 0.00 H new ATOM 0 HA CYS A 92 5.905 9.787 -7.602 1.00 0.00 H new ATOM 0 HB2 CYS A 92 6.014 11.737 -9.273 1.00 0.00 H new ATOM 0 HB3 CYS A 92 4.323 11.415 -9.599 1.00 0.00 H new ATOM 0 HG CYS A 92 3.723 13.229 -7.792 1.00 0.00 H new ATOM 95 N ALA A 93 3.922 8.248 -7.305 1.00 0.00 N ATOM 96 CA ALA A 93 2.800 7.322 -7.043 1.00 0.00 C ATOM 97 C ALA A 93 1.411 8.000 -7.061 1.00 0.00 C ATOM 98 O ALA A 93 0.410 7.365 -7.413 1.00 0.00 O ATOM 99 CB ALA A 93 3.033 6.614 -5.701 1.00 0.00 C ATOM 0 H ALA A 93 4.664 8.179 -6.609 1.00 0.00 H new ATOM 0 HA ALA A 93 2.785 6.601 -7.861 1.00 0.00 H new ATOM 0 HB1 ALA A 93 2.208 5.930 -5.503 1.00 0.00 H new ATOM 0 HB2 ALA A 93 3.967 6.054 -5.742 1.00 0.00 H new ATOM 0 HB3 ALA A 93 3.089 7.355 -4.904 1.00 0.00 H new ATOM 105 N VAL A 94 1.373 9.288 -6.683 1.00 0.00 N ATOM 106 CA VAL A 94 0.129 10.070 -6.592 1.00 0.00 C ATOM 107 C VAL A 94 -0.544 10.256 -7.979 1.00 0.00 C ATOM 108 O VAL A 94 -1.768 10.113 -8.098 1.00 0.00 O ATOM 109 CB VAL A 94 0.393 11.473 -5.931 1.00 0.00 C ATOM 110 CG1 VAL A 94 -0.919 12.271 -5.713 1.00 0.00 C ATOM 111 CG2 VAL A 94 1.188 11.332 -4.608 1.00 0.00 C ATOM 0 H VAL A 94 2.207 9.818 -6.431 1.00 0.00 H new ATOM 0 HA VAL A 94 -0.555 9.503 -5.961 1.00 0.00 H new ATOM 0 HB VAL A 94 1.003 12.044 -6.631 1.00 0.00 H new ATOM 0 HG11 VAL A 94 -0.688 13.233 -5.255 1.00 0.00 H new ATOM 0 HG12 VAL A 94 -1.409 12.435 -6.673 1.00 0.00 H new ATOM 0 HG13 VAL A 94 -1.583 11.707 -5.058 1.00 0.00 H new ATOM 0 HG21 VAL A 94 1.354 12.319 -4.176 1.00 0.00 H new ATOM 0 HG22 VAL A 94 0.621 10.720 -3.906 1.00 0.00 H new ATOM 0 HG23 VAL A 94 2.149 10.858 -4.810 1.00 0.00 H new ATOM 121 N HIS A 95 0.252 10.558 -9.031 1.00 0.00 N ATOM 122 CA HIS A 95 -0.287 10.850 -10.394 1.00 0.00 C ATOM 123 C HIS A 95 -0.114 9.618 -11.312 1.00 0.00 C ATOM 124 O HIS A 95 -0.981 9.312 -12.135 1.00 0.00 O ATOM 125 CB HIS A 95 0.409 12.087 -11.045 1.00 0.00 C ATOM 126 CG HIS A 95 0.914 13.124 -10.080 1.00 0.00 C ATOM 127 ND1 HIS A 95 0.268 13.510 -8.937 1.00 0.00 N ATOM 128 CD2 HIS A 95 2.107 13.749 -10.055 1.00 0.00 C ATOM 129 CE1 HIS A 95 1.090 14.328 -8.270 1.00 0.00 C ATOM 130 NE2 HIS A 95 2.237 14.495 -8.910 1.00 0.00 N ATOM 0 H HIS A 95 1.269 10.608 -8.969 1.00 0.00 H new ATOM 0 HA HIS A 95 -1.346 11.081 -10.280 1.00 0.00 H new ATOM 0 HB2 HIS A 95 1.247 11.736 -11.647 1.00 0.00 H new ATOM 0 HB3 HIS A 95 -0.296 12.562 -11.727 1.00 0.00 H new ATOM 0 HD2 HIS A 95 2.857 13.674 -10.828 1.00 0.00 H new ATOM 0 HE1 HIS A 95 0.848 14.794 -7.326 1.00 0.00 H new ATOM 0 HE2 HIS A 95 3.039 15.054 -8.617 1.00 0.00 H new ATOM 138 N GLY A 96 1.028 8.926 -11.143 1.00 0.00 N ATOM 139 CA GLY A 96 1.359 7.713 -11.905 1.00 0.00 C ATOM 140 C GLY A 96 2.338 7.954 -13.058 1.00 0.00 C ATOM 141 O GLY A 96 2.639 7.020 -13.811 1.00 0.00 O ATOM 0 H GLY A 96 1.747 9.195 -10.472 1.00 0.00 H new ATOM 0 HA2 GLY A 96 1.786 6.975 -11.227 1.00 0.00 H new ATOM 0 HA3 GLY A 96 0.440 7.284 -12.305 1.00 0.00 H new ATOM 145 N GLU A 97 2.846 9.198 -13.203 1.00 0.00 N ATOM 146 CA GLU A 97 3.848 9.550 -14.245 1.00 0.00 C ATOM 147 C GLU A 97 5.272 9.459 -13.656 1.00 0.00 C ATOM 148 O GLU A 97 5.440 9.385 -12.432 1.00 0.00 O ATOM 149 CB GLU A 97 3.566 10.971 -14.876 1.00 0.00 C ATOM 150 CG GLU A 97 3.088 12.095 -13.911 1.00 0.00 C ATOM 151 CD GLU A 97 4.024 12.375 -12.722 1.00 0.00 C ATOM 152 OE1 GLU A 97 4.934 13.231 -12.823 1.00 0.00 O ATOM 153 OE2 GLU A 97 3.844 11.732 -11.668 1.00 0.00 O ATOM 0 H GLU A 97 2.579 9.983 -12.609 1.00 0.00 H new ATOM 0 HA GLU A 97 3.764 8.830 -15.059 1.00 0.00 H new ATOM 0 HB2 GLU A 97 4.479 11.311 -15.365 1.00 0.00 H new ATOM 0 HB3 GLU A 97 2.813 10.851 -15.655 1.00 0.00 H new ATOM 0 HG2 GLU A 97 2.966 13.015 -14.482 1.00 0.00 H new ATOM 0 HG3 GLU A 97 2.105 11.827 -13.524 1.00 0.00 H new ATOM 160 N ARG A 98 6.287 9.472 -14.531 1.00 0.00 N ATOM 161 CA ARG A 98 7.697 9.341 -14.127 1.00 0.00 C ATOM 162 C ARG A 98 8.180 10.644 -13.450 1.00 0.00 C ATOM 163 O ARG A 98 8.131 11.720 -14.057 1.00 0.00 O ATOM 164 CB ARG A 98 8.576 8.983 -15.356 1.00 0.00 C ATOM 165 CG ARG A 98 10.043 8.615 -15.014 1.00 0.00 C ATOM 166 CD ARG A 98 10.878 8.293 -16.264 1.00 0.00 C ATOM 167 NE ARG A 98 12.250 7.857 -15.933 1.00 0.00 N ATOM 168 CZ ARG A 98 13.251 7.713 -16.816 1.00 0.00 C ATOM 169 NH1 ARG A 98 13.084 8.028 -18.100 1.00 0.00 N ATOM 170 NH2 ARG A 98 14.419 7.253 -16.411 1.00 0.00 N ATOM 0 H ARG A 98 6.156 9.573 -15.537 1.00 0.00 H new ATOM 0 HA ARG A 98 7.788 8.532 -13.403 1.00 0.00 H new ATOM 0 HB2 ARG A 98 8.118 8.145 -15.882 1.00 0.00 H new ATOM 0 HB3 ARG A 98 8.578 9.829 -16.044 1.00 0.00 H new ATOM 0 HG2 ARG A 98 10.505 9.442 -14.476 1.00 0.00 H new ATOM 0 HG3 ARG A 98 10.051 7.755 -14.344 1.00 0.00 H new ATOM 0 HD2 ARG A 98 10.380 7.511 -16.837 1.00 0.00 H new ATOM 0 HD3 ARG A 98 10.925 9.175 -16.902 1.00 0.00 H new ATOM 0 HE ARG A 98 12.453 7.649 -14.955 1.00 0.00 H new ATOM 0 HH11 ARG A 98 12.185 8.385 -18.425 1.00 0.00 H new ATOM 0 HH12 ARG A 98 13.855 7.913 -18.758 1.00 0.00 H new ATOM 0 HH21 ARG A 98 14.559 7.008 -15.431 1.00 0.00 H new ATOM 0 HH22 ARG A 98 15.183 7.142 -17.078 1.00 0.00 H new ATOM 184 N LEU A 99 8.631 10.531 -12.184 1.00 0.00 N ATOM 185 CA LEU A 99 9.109 11.666 -11.385 1.00 0.00 C ATOM 186 C LEU A 99 10.547 12.003 -11.782 1.00 0.00 C ATOM 187 O LEU A 99 11.346 11.101 -11.997 1.00 0.00 O ATOM 188 CB LEU A 99 8.995 11.362 -9.839 1.00 0.00 C ATOM 189 CG LEU A 99 9.960 10.283 -9.182 1.00 0.00 C ATOM 190 CD1 LEU A 99 11.357 10.849 -8.820 1.00 0.00 C ATOM 191 CD2 LEU A 99 9.326 9.625 -7.941 1.00 0.00 C ATOM 0 H LEU A 99 8.672 9.640 -11.688 1.00 0.00 H new ATOM 0 HA LEU A 99 8.479 12.532 -11.588 1.00 0.00 H new ATOM 0 HB2 LEU A 99 9.147 12.302 -9.309 1.00 0.00 H new ATOM 0 HB3 LEU A 99 7.970 11.047 -9.642 1.00 0.00 H new ATOM 0 HG LEU A 99 10.104 9.524 -9.951 1.00 0.00 H new ATOM 0 HD11 LEU A 99 11.965 10.061 -8.376 1.00 0.00 H new ATOM 0 HD12 LEU A 99 11.845 11.219 -9.722 1.00 0.00 H new ATOM 0 HD13 LEU A 99 11.245 11.666 -8.107 1.00 0.00 H new ATOM 0 HD21 LEU A 99 10.018 8.894 -7.523 1.00 0.00 H new ATOM 0 HD22 LEU A 99 9.110 10.389 -7.194 1.00 0.00 H new ATOM 0 HD23 LEU A 99 8.400 9.125 -8.227 1.00 0.00 H new ATOM 203 N HIS A 100 10.854 13.299 -11.922 1.00 0.00 N ATOM 204 CA HIS A 100 12.236 13.795 -12.008 1.00 0.00 C ATOM 205 C HIS A 100 12.304 15.159 -11.309 1.00 0.00 C ATOM 206 O HIS A 100 11.916 16.182 -11.883 1.00 0.00 O ATOM 207 CB HIS A 100 12.718 13.894 -13.487 1.00 0.00 C ATOM 208 CG HIS A 100 13.120 12.579 -14.100 1.00 0.00 C ATOM 209 ND1 HIS A 100 14.374 12.030 -13.968 1.00 0.00 N ATOM 210 CD2 HIS A 100 12.409 11.700 -14.853 1.00 0.00 C ATOM 211 CE1 HIS A 100 14.390 10.867 -14.623 1.00 0.00 C ATOM 212 NE2 HIS A 100 13.220 10.621 -15.177 1.00 0.00 N ATOM 0 H HIS A 100 10.151 14.035 -11.979 1.00 0.00 H new ATOM 0 HA HIS A 100 12.905 13.092 -11.512 1.00 0.00 H new ATOM 0 HB2 HIS A 100 11.921 14.332 -14.087 1.00 0.00 H new ATOM 0 HB3 HIS A 100 13.566 14.578 -13.535 1.00 0.00 H new ATOM 0 HD1 HIS A 100 15.156 12.440 -13.458 1.00 0.00 H new ATOM 0 HD2 HIS A 100 11.378 11.821 -15.152 1.00 0.00 H new ATOM 0 HE1 HIS A 100 15.248 10.214 -14.690 1.00 0.00 H new ATOM 220 N LEU A 101 12.696 15.113 -10.026 1.00 0.00 N ATOM 221 CA LEU A 101 13.082 16.277 -9.203 1.00 0.00 C ATOM 222 C LEU A 101 13.640 15.718 -7.881 1.00 0.00 C ATOM 223 O LEU A 101 13.218 14.648 -7.452 1.00 0.00 O ATOM 224 CB LEU A 101 11.855 17.236 -8.968 1.00 0.00 C ATOM 225 CG LEU A 101 12.118 18.664 -8.366 1.00 0.00 C ATOM 226 CD1 LEU A 101 12.176 18.662 -6.822 1.00 0.00 C ATOM 227 CD2 LEU A 101 13.374 19.319 -8.992 1.00 0.00 C ATOM 0 H LEU A 101 12.756 14.234 -9.512 1.00 0.00 H new ATOM 0 HA LEU A 101 13.838 16.881 -9.705 1.00 0.00 H new ATOM 0 HB2 LEU A 101 11.351 17.369 -9.925 1.00 0.00 H new ATOM 0 HB3 LEU A 101 11.156 16.723 -8.308 1.00 0.00 H new ATOM 0 HG LEU A 101 11.258 19.278 -8.634 1.00 0.00 H new ATOM 0 HD11 LEU A 101 12.360 19.675 -6.463 1.00 0.00 H new ATOM 0 HD12 LEU A 101 11.228 18.302 -6.423 1.00 0.00 H new ATOM 0 HD13 LEU A 101 12.981 18.007 -6.489 1.00 0.00 H new ATOM 0 HD21 LEU A 101 13.527 20.305 -8.554 1.00 0.00 H new ATOM 0 HD22 LEU A 101 14.246 18.695 -8.795 1.00 0.00 H new ATOM 0 HD23 LEU A 101 13.234 19.418 -10.068 1.00 0.00 H new ATOM 239 N PHE A 102 14.582 16.406 -7.244 1.00 0.00 N ATOM 240 CA PHE A 102 15.060 16.033 -5.901 1.00 0.00 C ATOM 241 C PHE A 102 15.042 17.270 -5.014 1.00 0.00 C ATOM 242 O PHE A 102 15.790 18.210 -5.262 1.00 0.00 O ATOM 243 CB PHE A 102 16.484 15.431 -5.961 1.00 0.00 C ATOM 244 CG PHE A 102 17.023 14.981 -4.600 1.00 0.00 C ATOM 245 CD1 PHE A 102 17.850 15.808 -3.829 1.00 0.00 C ATOM 246 CD2 PHE A 102 16.681 13.730 -4.076 1.00 0.00 C ATOM 247 CE1 PHE A 102 18.313 15.397 -2.594 1.00 0.00 C ATOM 248 CE2 PHE A 102 17.154 13.324 -2.839 1.00 0.00 C ATOM 249 CZ PHE A 102 17.969 14.158 -2.099 1.00 0.00 C ATOM 0 H PHE A 102 15.037 17.232 -7.633 1.00 0.00 H new ATOM 0 HA PHE A 102 14.401 15.270 -5.487 1.00 0.00 H new ATOM 0 HB2 PHE A 102 16.479 14.578 -6.640 1.00 0.00 H new ATOM 0 HB3 PHE A 102 17.164 16.171 -6.384 1.00 0.00 H new ATOM 0 HD1 PHE A 102 18.130 16.781 -4.205 1.00 0.00 H new ATOM 0 HD2 PHE A 102 16.040 13.072 -4.643 1.00 0.00 H new ATOM 0 HE1 PHE A 102 18.948 16.050 -2.014 1.00 0.00 H new ATOM 0 HE2 PHE A 102 16.885 12.352 -2.452 1.00 0.00 H new ATOM 0 HZ PHE A 102 18.336 13.840 -1.134 1.00 0.00 H new ATOM 259 N CYS A 103 14.188 17.271 -3.989 1.00 0.00 N ATOM 260 CA CYS A 103 14.118 18.378 -3.044 1.00 0.00 C ATOM 261 C CYS A 103 15.200 18.146 -1.991 1.00 0.00 C ATOM 262 O CYS A 103 15.213 17.101 -1.348 1.00 0.00 O ATOM 263 CB CYS A 103 12.715 18.481 -2.417 1.00 0.00 C ATOM 264 SG CYS A 103 12.479 19.953 -1.391 1.00 0.00 S ATOM 0 H CYS A 103 13.534 16.513 -3.795 1.00 0.00 H new ATOM 0 HA CYS A 103 14.292 19.329 -3.548 1.00 0.00 H new ATOM 0 HB2 CYS A 103 11.971 18.482 -3.213 1.00 0.00 H new ATOM 0 HB3 CYS A 103 12.532 17.594 -1.811 1.00 0.00 H new ATOM 0 HG CYS A 103 13.422 20.812 -1.642 1.00 0.00 H new ATOM 270 N GLU A 104 16.138 19.092 -1.870 1.00 0.00 N ATOM 271 CA GLU A 104 17.330 18.955 -1.012 1.00 0.00 C ATOM 272 C GLU A 104 16.952 19.020 0.478 1.00 0.00 C ATOM 273 O GLU A 104 17.498 18.276 1.300 1.00 0.00 O ATOM 274 CB GLU A 104 18.338 20.072 -1.363 1.00 0.00 C ATOM 275 CG GLU A 104 18.761 20.088 -2.843 1.00 0.00 C ATOM 276 CD GLU A 104 19.698 21.251 -3.180 1.00 0.00 C ATOM 277 OE1 GLU A 104 19.227 22.278 -3.709 1.00 0.00 O ATOM 278 OE2 GLU A 104 20.914 21.138 -2.910 1.00 0.00 O ATOM 0 H GLU A 104 16.095 19.982 -2.366 1.00 0.00 H new ATOM 0 HA GLU A 104 17.785 17.981 -1.193 1.00 0.00 H new ATOM 0 HB2 GLU A 104 17.898 21.037 -1.110 1.00 0.00 H new ATOM 0 HB3 GLU A 104 19.226 19.954 -0.743 1.00 0.00 H new ATOM 0 HG2 GLU A 104 19.256 19.147 -3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 104 17.871 20.151 -3.470 1.00 0.00 H new ATOM 285 N LYS A 105 16.010 19.915 0.800 1.00 0.00 N ATOM 286 CA LYS A 105 15.549 20.139 2.183 1.00 0.00 C ATOM 287 C LYS A 105 14.601 19.009 2.647 1.00 0.00 C ATOM 288 O LYS A 105 14.597 18.636 3.821 1.00 0.00 O ATOM 289 CB LYS A 105 14.850 21.516 2.286 1.00 0.00 C ATOM 290 CG LYS A 105 13.603 21.699 1.393 1.00 0.00 C ATOM 291 CD LYS A 105 12.903 23.074 1.554 1.00 0.00 C ATOM 292 CE LYS A 105 12.267 23.312 2.947 1.00 0.00 C ATOM 293 NZ LYS A 105 13.269 23.594 4.018 1.00 0.00 N ATOM 0 H LYS A 105 15.544 20.506 0.112 1.00 0.00 H new ATOM 0 HA LYS A 105 16.417 20.131 2.842 1.00 0.00 H new ATOM 0 HB2 LYS A 105 14.559 21.679 3.324 1.00 0.00 H new ATOM 0 HB3 LYS A 105 15.574 22.291 2.032 1.00 0.00 H new ATOM 0 HG2 LYS A 105 13.895 21.572 0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 105 12.887 20.910 1.622 1.00 0.00 H new ATOM 0 HD2 LYS A 105 13.630 23.863 1.361 1.00 0.00 H new ATOM 0 HD3 LYS A 105 12.127 23.164 0.794 1.00 0.00 H new ATOM 0 HE2 LYS A 105 11.571 24.148 2.882 1.00 0.00 H new ATOM 0 HE3 LYS A 105 11.685 22.434 3.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 105 13.326 22.780 4.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 105 14.201 23.760 3.587 1.00 0.00 H new ATOM 0 HZ3 LYS A 105 12.979 24.438 4.551 1.00 0.00 H new ATOM 307 N ASP A 106 13.804 18.488 1.708 1.00 0.00 N ATOM 308 CA ASP A 106 12.821 17.412 1.961 1.00 0.00 C ATOM 309 C ASP A 106 13.504 16.030 1.872 1.00 0.00 C ATOM 310 O ASP A 106 13.066 15.047 2.482 1.00 0.00 O ATOM 311 CB ASP A 106 11.683 17.548 0.917 1.00 0.00 C ATOM 312 CG ASP A 106 10.514 16.569 1.112 1.00 0.00 C ATOM 313 OD1 ASP A 106 9.733 16.758 2.070 1.00 0.00 O ATOM 314 OD2 ASP A 106 10.352 15.643 0.298 1.00 0.00 O ATOM 0 H ASP A 106 13.818 18.801 0.737 1.00 0.00 H new ATOM 0 HA ASP A 106 12.406 17.501 2.965 1.00 0.00 H new ATOM 0 HB2 ASP A 106 11.296 18.566 0.952 1.00 0.00 H new ATOM 0 HB3 ASP A 106 12.102 17.400 -0.078 1.00 0.00 H new ATOM 319 N GLY A 107 14.590 15.998 1.081 1.00 0.00 N ATOM 320 CA GLY A 107 15.441 14.824 0.910 1.00 0.00 C ATOM 321 C GLY A 107 14.799 13.676 0.145 1.00 0.00 C ATOM 322 O GLY A 107 15.318 12.555 0.167 1.00 0.00 O ATOM 0 H GLY A 107 14.900 16.803 0.537 1.00 0.00 H new ATOM 0 HA2 GLY A 107 16.351 15.125 0.390 1.00 0.00 H new ATOM 0 HA3 GLY A 107 15.741 14.464 1.894 1.00 0.00 H new ATOM 326 N LYS A 108 13.667 13.940 -0.534 1.00 0.00 N ATOM 327 CA LYS A 108 12.957 12.925 -1.328 1.00 0.00 C ATOM 328 C LYS A 108 13.005 13.280 -2.815 1.00 0.00 C ATOM 329 O LYS A 108 13.064 14.464 -3.191 1.00 0.00 O ATOM 330 CB LYS A 108 11.482 12.777 -0.860 1.00 0.00 C ATOM 331 CG LYS A 108 11.301 12.321 0.614 1.00 0.00 C ATOM 332 CD LYS A 108 12.002 10.974 0.926 1.00 0.00 C ATOM 333 CE LYS A 108 11.476 9.804 0.070 1.00 0.00 C ATOM 334 NZ LYS A 108 12.279 8.574 0.264 1.00 0.00 N ATOM 0 H LYS A 108 13.223 14.858 -0.547 1.00 0.00 H new ATOM 0 HA LYS A 108 13.459 11.970 -1.176 1.00 0.00 H new ATOM 0 HB2 LYS A 108 10.977 13.734 -0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 108 10.981 12.060 -1.510 1.00 0.00 H new ATOM 0 HG2 LYS A 108 11.696 13.091 1.277 1.00 0.00 H new ATOM 0 HG3 LYS A 108 10.237 12.228 0.831 1.00 0.00 H new ATOM 0 HD2 LYS A 108 13.074 11.083 0.762 1.00 0.00 H new ATOM 0 HD3 LYS A 108 11.864 10.735 1.981 1.00 0.00 H new ATOM 0 HE2 LYS A 108 10.436 9.604 0.329 1.00 0.00 H new ATOM 0 HE3 LYS A 108 11.494 10.087 -0.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 108 11.894 7.811 -0.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 108 13.266 8.758 -0.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 108 12.241 8.289 1.263 1.00 0.00 H new ATOM 348 N ALA A 109 12.984 12.228 -3.642 1.00 0.00 N ATOM 349 CA ALA A 109 12.910 12.336 -5.093 1.00 0.00 C ATOM 350 C ALA A 109 11.453 12.643 -5.492 1.00 0.00 C ATOM 351 O ALA A 109 10.586 11.762 -5.461 1.00 0.00 O ATOM 352 CB ALA A 109 13.437 11.034 -5.734 1.00 0.00 C ATOM 0 H ALA A 109 13.019 11.264 -3.310 1.00 0.00 H new ATOM 0 HA ALA A 109 13.537 13.150 -5.458 1.00 0.00 H new ATOM 0 HB1 ALA A 109 13.382 11.115 -6.820 1.00 0.00 H new ATOM 0 HB2 ALA A 109 14.473 10.874 -5.434 1.00 0.00 H new ATOM 0 HB3 ALA A 109 12.829 10.193 -5.401 1.00 0.00 H new ATOM 358 N LEU A 110 11.191 13.922 -5.796 1.00 0.00 N ATOM 359 CA LEU A 110 9.864 14.414 -6.182 1.00 0.00 C ATOM 360 C LEU A 110 9.723 14.444 -7.712 1.00 0.00 C ATOM 361 O LEU A 110 10.618 14.024 -8.443 1.00 0.00 O ATOM 362 CB LEU A 110 9.626 15.827 -5.578 1.00 0.00 C ATOM 363 CG LEU A 110 9.721 15.939 -4.018 1.00 0.00 C ATOM 364 CD1 LEU A 110 9.396 17.378 -3.550 1.00 0.00 C ATOM 365 CD2 LEU A 110 8.808 14.902 -3.313 1.00 0.00 C ATOM 0 H LEU A 110 11.904 14.651 -5.780 1.00 0.00 H new ATOM 0 HA LEU A 110 9.108 13.735 -5.788 1.00 0.00 H new ATOM 0 HB2 LEU A 110 10.352 16.513 -6.015 1.00 0.00 H new ATOM 0 HB3 LEU A 110 8.638 16.169 -5.886 1.00 0.00 H new ATOM 0 HG LEU A 110 10.748 15.712 -3.733 1.00 0.00 H new ATOM 0 HD11 LEU A 110 9.468 17.432 -2.464 1.00 0.00 H new ATOM 0 HD12 LEU A 110 10.106 18.075 -3.996 1.00 0.00 H new ATOM 0 HD13 LEU A 110 8.385 17.642 -3.860 1.00 0.00 H new ATOM 0 HD21 LEU A 110 8.901 15.011 -2.232 1.00 0.00 H new ATOM 0 HD22 LEU A 110 7.772 15.070 -3.607 1.00 0.00 H new ATOM 0 HD23 LEU A 110 9.109 13.895 -3.604 1.00 0.00 H new ATOM 377 N CYS A 111 8.573 14.929 -8.189 1.00 0.00 N ATOM 378 CA CYS A 111 8.319 15.154 -9.619 1.00 0.00 C ATOM 379 C CYS A 111 8.224 16.665 -9.854 1.00 0.00 C ATOM 380 O CYS A 111 8.111 17.436 -8.885 1.00 0.00 O ATOM 381 CB CYS A 111 7.003 14.480 -10.049 1.00 0.00 C ATOM 382 SG CYS A 111 5.530 15.442 -9.593 1.00 0.00 S ATOM 0 H CYS A 111 7.785 15.179 -7.591 1.00 0.00 H new ATOM 0 HA CYS A 111 9.129 14.723 -10.208 1.00 0.00 H new ATOM 0 HB2 CYS A 111 7.013 14.332 -11.129 1.00 0.00 H new ATOM 0 HB3 CYS A 111 6.941 13.492 -9.592 1.00 0.00 H new ATOM 0 HG CYS A 111 5.378 15.417 -8.302 1.00 0.00 H new ATOM 387 N TRP A 112 8.237 17.086 -11.129 1.00 0.00 N ATOM 388 CA TRP A 112 8.117 18.509 -11.501 1.00 0.00 C ATOM 389 C TRP A 112 6.730 19.076 -11.107 1.00 0.00 C ATOM 390 O TRP A 112 6.623 20.249 -10.750 1.00 0.00 O ATOM 391 CB TRP A 112 8.390 18.694 -13.015 1.00 0.00 C ATOM 392 CG TRP A 112 8.391 20.145 -13.467 1.00 0.00 C ATOM 393 CD1 TRP A 112 9.219 21.144 -13.026 1.00 0.00 C ATOM 394 CD2 TRP A 112 7.530 20.753 -14.442 1.00 0.00 C ATOM 395 NE1 TRP A 112 8.912 22.322 -13.655 1.00 0.00 N ATOM 396 CE2 TRP A 112 7.888 22.110 -14.530 1.00 0.00 C ATOM 397 CE3 TRP A 112 6.493 20.279 -15.244 1.00 0.00 C ATOM 398 CZ2 TRP A 112 7.253 22.998 -15.391 1.00 0.00 C ATOM 399 CZ3 TRP A 112 5.857 21.162 -16.101 1.00 0.00 C ATOM 400 CH2 TRP A 112 6.239 22.510 -16.165 1.00 0.00 C ATOM 0 H TRP A 112 8.330 16.457 -11.927 1.00 0.00 H new ATOM 0 HA TRP A 112 8.868 19.073 -10.947 1.00 0.00 H new ATOM 0 HB2 TRP A 112 9.354 18.247 -13.258 1.00 0.00 H new ATOM 0 HB3 TRP A 112 7.634 18.148 -13.580 1.00 0.00 H new ATOM 0 HD1 TRP A 112 10.000 21.021 -12.290 1.00 0.00 H new ATOM 0 HE1 TRP A 112 9.376 23.216 -13.494 1.00 0.00 H new ATOM 0 HE3 TRP A 112 6.191 19.243 -15.198 1.00 0.00 H new ATOM 0 HZ2 TRP A 112 7.550 24.035 -15.446 1.00 0.00 H new ATOM 0 HZ3 TRP A 112 5.054 20.807 -16.730 1.00 0.00 H new ATOM 0 HH2 TRP A 112 5.721 23.175 -16.840 1.00 0.00 H new ATOM 411 N VAL A 113 5.686 18.217 -11.149 1.00 0.00 N ATOM 412 CA VAL A 113 4.299 18.583 -10.750 1.00 0.00 C ATOM 413 C VAL A 113 4.253 19.049 -9.270 1.00 0.00 C ATOM 414 O VAL A 113 3.662 20.085 -8.952 1.00 0.00 O ATOM 415 CB VAL A 113 3.302 17.374 -10.961 1.00 0.00 C ATOM 416 CG1 VAL A 113 1.836 17.765 -10.643 1.00 0.00 C ATOM 417 CG2 VAL A 113 3.430 16.792 -12.393 1.00 0.00 C ATOM 0 H VAL A 113 5.777 17.250 -11.460 1.00 0.00 H new ATOM 0 HA VAL A 113 3.984 19.407 -11.390 1.00 0.00 H new ATOM 0 HB VAL A 113 3.584 16.596 -10.252 1.00 0.00 H new ATOM 0 HG11 VAL A 113 1.187 16.904 -10.802 1.00 0.00 H new ATOM 0 HG12 VAL A 113 1.763 18.088 -9.605 1.00 0.00 H new ATOM 0 HG13 VAL A 113 1.526 18.579 -11.299 1.00 0.00 H new ATOM 0 HG21 VAL A 113 2.734 15.962 -12.512 1.00 0.00 H new ATOM 0 HG22 VAL A 113 3.198 17.568 -13.123 1.00 0.00 H new ATOM 0 HG23 VAL A 113 4.448 16.437 -12.552 1.00 0.00 H new ATOM 427 N CYS A 114 4.916 18.277 -8.379 1.00 0.00 N ATOM 428 CA CYS A 114 4.973 18.588 -6.926 1.00 0.00 C ATOM 429 C CYS A 114 6.016 19.683 -6.627 1.00 0.00 C ATOM 430 O CYS A 114 5.964 20.313 -5.564 1.00 0.00 O ATOM 431 CB CYS A 114 5.265 17.323 -6.084 1.00 0.00 C ATOM 432 SG CYS A 114 3.961 16.051 -6.165 1.00 0.00 S ATOM 0 H CYS A 114 5.422 17.430 -8.639 1.00 0.00 H new ATOM 0 HA CYS A 114 3.990 18.964 -6.642 1.00 0.00 H new ATOM 0 HB2 CYS A 114 6.205 16.885 -6.421 1.00 0.00 H new ATOM 0 HB3 CYS A 114 5.405 17.617 -5.044 1.00 0.00 H new ATOM 0 HG CYS A 114 4.474 14.929 -6.576 1.00 0.00 H new ATOM 437 N ALA A 115 6.957 19.895 -7.568 1.00 0.00 N ATOM 438 CA ALA A 115 7.984 20.942 -7.458 1.00 0.00 C ATOM 439 C ALA A 115 7.360 22.333 -7.642 1.00 0.00 C ATOM 440 O ALA A 115 7.579 23.233 -6.821 1.00 0.00 O ATOM 441 CB ALA A 115 9.088 20.697 -8.490 1.00 0.00 C ATOM 0 H ALA A 115 7.024 19.344 -8.424 1.00 0.00 H new ATOM 0 HA ALA A 115 8.424 20.903 -6.461 1.00 0.00 H new ATOM 0 HB1 ALA A 115 9.846 21.476 -8.404 1.00 0.00 H new ATOM 0 HB2 ALA A 115 9.545 19.724 -8.310 1.00 0.00 H new ATOM 0 HB3 ALA A 115 8.660 20.717 -9.492 1.00 0.00 H new ATOM 447 N GLN A 116 6.560 22.483 -8.722 1.00 0.00 N ATOM 448 CA GLN A 116 5.835 23.733 -9.026 1.00 0.00 C ATOM 449 C GLN A 116 4.586 23.885 -8.132 1.00 0.00 C ATOM 450 O GLN A 116 4.048 24.993 -8.003 1.00 0.00 O ATOM 451 CB GLN A 116 5.446 23.800 -10.529 1.00 0.00 C ATOM 452 CG GLN A 116 4.493 22.684 -11.016 1.00 0.00 C ATOM 453 CD GLN A 116 4.071 22.823 -12.483 1.00 0.00 C ATOM 454 OE1 GLN A 116 4.794 23.380 -13.301 1.00 0.00 O ATOM 455 NE2 GLN A 116 2.903 22.301 -12.824 1.00 0.00 N ATOM 0 H GLN A 116 6.401 21.742 -9.404 1.00 0.00 H new ATOM 0 HA GLN A 116 6.506 24.565 -8.811 1.00 0.00 H new ATOM 0 HB2 GLN A 116 4.978 24.765 -10.723 1.00 0.00 H new ATOM 0 HB3 GLN A 116 6.358 23.762 -11.125 1.00 0.00 H new ATOM 0 HG2 GLN A 116 4.980 21.719 -10.878 1.00 0.00 H new ATOM 0 HG3 GLN A 116 3.601 22.683 -10.390 1.00 0.00 H new ATOM 0 HE21 GLN A 116 2.324 21.844 -12.120 1.00 0.00 H new ATOM 0 HE22 GLN A 116 2.582 22.356 -13.791 1.00 0.00 H new ATOM 464 N SER A 117 4.123 22.765 -7.526 1.00 0.00 N ATOM 465 CA SER A 117 3.032 22.793 -6.537 1.00 0.00 C ATOM 466 C SER A 117 3.493 23.567 -5.289 1.00 0.00 C ATOM 467 O SER A 117 4.656 23.447 -4.878 1.00 0.00 O ATOM 468 CB SER A 117 2.599 21.363 -6.146 1.00 0.00 C ATOM 469 OG SER A 117 1.511 21.362 -5.239 1.00 0.00 O ATOM 0 H SER A 117 4.493 21.832 -7.709 1.00 0.00 H new ATOM 0 HA SER A 117 2.172 23.293 -6.981 1.00 0.00 H new ATOM 0 HB2 SER A 117 2.322 20.811 -7.044 1.00 0.00 H new ATOM 0 HB3 SER A 117 3.444 20.839 -5.698 1.00 0.00 H new ATOM 0 HG SER A 117 1.269 20.438 -5.020 1.00 0.00 H new ATOM 591 N ALA A 124 15.106 24.944 -2.365 1.00 0.00 N ATOM 592 CA ALA A 124 16.149 23.920 -2.226 1.00 0.00 C ATOM 593 C ALA A 124 15.728 22.640 -2.961 1.00 0.00 C ATOM 594 O ALA A 124 15.059 21.767 -2.393 1.00 0.00 O ATOM 595 CB ALA A 124 16.448 23.651 -0.737 1.00 0.00 C ATOM 0 HA ALA A 124 17.070 24.282 -2.682 1.00 0.00 H new ATOM 0 HB1 ALA A 124 17.223 22.889 -0.653 1.00 0.00 H new ATOM 0 HB2 ALA A 124 16.790 24.571 -0.263 1.00 0.00 H new ATOM 0 HB3 ALA A 124 15.542 23.302 -0.241 1.00 0.00 H new ATOM 601 N MET A 125 16.092 22.576 -4.252 1.00 0.00 N ATOM 602 CA MET A 125 15.764 21.463 -5.145 1.00 0.00 C ATOM 603 C MET A 125 16.688 21.487 -6.375 1.00 0.00 C ATOM 604 O MET A 125 17.029 22.557 -6.893 1.00 0.00 O ATOM 605 CB MET A 125 14.272 21.500 -5.589 1.00 0.00 C ATOM 606 CG MET A 125 13.820 22.778 -6.311 1.00 0.00 C ATOM 607 SD MET A 125 12.137 22.650 -6.962 1.00 0.00 S ATOM 608 CE MET A 125 11.173 22.267 -5.495 1.00 0.00 C ATOM 0 H MET A 125 16.632 23.311 -4.708 1.00 0.00 H new ATOM 0 HA MET A 125 15.919 20.535 -4.594 1.00 0.00 H new ATOM 0 HB2 MET A 125 14.087 20.650 -6.246 1.00 0.00 H new ATOM 0 HB3 MET A 125 13.647 21.363 -4.707 1.00 0.00 H new ATOM 0 HG2 MET A 125 13.876 23.620 -5.621 1.00 0.00 H new ATOM 0 HG3 MET A 125 14.507 22.991 -7.130 1.00 0.00 H new ATOM 0 HE1 MET A 125 10.202 22.759 -5.559 1.00 0.00 H new ATOM 0 HE2 MET A 125 11.029 21.189 -5.425 1.00 0.00 H new ATOM 0 HE3 MET A 125 11.702 22.621 -4.610 1.00 0.00 H new ATOM 618 N VAL A 126 17.085 20.290 -6.824 1.00 0.00 N ATOM 619 CA VAL A 126 17.961 20.071 -7.990 1.00 0.00 C ATOM 620 C VAL A 126 17.303 19.058 -8.960 1.00 0.00 C ATOM 621 O VAL A 126 16.549 18.184 -8.509 1.00 0.00 O ATOM 622 CB VAL A 126 19.381 19.550 -7.537 1.00 0.00 C ATOM 623 CG1 VAL A 126 20.168 20.651 -6.782 1.00 0.00 C ATOM 624 CG2 VAL A 126 19.268 18.254 -6.684 1.00 0.00 C ATOM 0 H VAL A 126 16.799 19.420 -6.376 1.00 0.00 H new ATOM 0 HA VAL A 126 18.097 21.022 -8.504 1.00 0.00 H new ATOM 0 HB VAL A 126 19.940 19.300 -8.439 1.00 0.00 H new ATOM 0 HG11 VAL A 126 21.141 20.262 -6.483 1.00 0.00 H new ATOM 0 HG12 VAL A 126 20.306 21.512 -7.436 1.00 0.00 H new ATOM 0 HG13 VAL A 126 19.610 20.954 -5.896 1.00 0.00 H new ATOM 0 HG21 VAL A 126 20.264 17.924 -6.390 1.00 0.00 H new ATOM 0 HG22 VAL A 126 18.675 18.456 -5.792 1.00 0.00 H new ATOM 0 HG23 VAL A 126 18.786 17.473 -7.271 1.00 0.00 H new ATOM 634 N PRO A 127 17.570 19.155 -10.305 1.00 0.00 N ATOM 635 CA PRO A 127 16.984 18.230 -11.301 1.00 0.00 C ATOM 636 C PRO A 127 17.641 16.828 -11.262 1.00 0.00 C ATOM 637 O PRO A 127 18.857 16.702 -11.070 1.00 0.00 O ATOM 638 CB PRO A 127 17.247 18.957 -12.649 1.00 0.00 C ATOM 639 CG PRO A 127 18.504 19.736 -12.414 1.00 0.00 C ATOM 640 CD PRO A 127 18.450 20.173 -10.961 1.00 0.00 C ATOM 0 HA PRO A 127 15.928 18.030 -11.120 1.00 0.00 H new ATOM 0 HB2 PRO A 127 17.367 18.246 -13.467 1.00 0.00 H new ATOM 0 HB3 PRO A 127 16.418 19.612 -12.915 1.00 0.00 H new ATOM 0 HG2 PRO A 127 19.386 19.124 -12.607 1.00 0.00 H new ATOM 0 HG3 PRO A 127 18.562 20.597 -13.080 1.00 0.00 H new ATOM 0 HD2 PRO A 127 19.443 20.189 -10.513 1.00 0.00 H new ATOM 0 HD3 PRO A 127 18.039 21.178 -10.862 1.00 0.00 H new ATOM 648 N LEU A 128 16.817 15.774 -11.423 1.00 0.00 N ATOM 649 CA LEU A 128 17.303 14.389 -11.533 1.00 0.00 C ATOM 650 C LEU A 128 17.616 14.067 -12.999 1.00 0.00 C ATOM 651 O LEU A 128 16.724 13.699 -13.767 1.00 0.00 O ATOM 652 CB LEU A 128 16.275 13.378 -10.949 1.00 0.00 C ATOM 653 CG LEU A 128 16.094 13.412 -9.402 1.00 0.00 C ATOM 654 CD1 LEU A 128 15.028 12.395 -8.946 1.00 0.00 C ATOM 655 CD2 LEU A 128 17.443 13.181 -8.672 1.00 0.00 C ATOM 0 H LEU A 128 15.802 15.860 -11.480 1.00 0.00 H new ATOM 0 HA LEU A 128 18.216 14.295 -10.946 1.00 0.00 H new ATOM 0 HB2 LEU A 128 15.307 13.564 -11.413 1.00 0.00 H new ATOM 0 HB3 LEU A 128 16.579 12.372 -11.238 1.00 0.00 H new ATOM 0 HG LEU A 128 15.741 14.407 -9.130 1.00 0.00 H new ATOM 0 HD11 LEU A 128 14.922 12.440 -7.862 1.00 0.00 H new ATOM 0 HD12 LEU A 128 14.073 12.634 -9.414 1.00 0.00 H new ATOM 0 HD13 LEU A 128 15.334 11.391 -9.239 1.00 0.00 H new ATOM 0 HD21 LEU A 128 17.283 13.211 -7.594 1.00 0.00 H new ATOM 0 HD22 LEU A 128 17.847 12.208 -8.952 1.00 0.00 H new ATOM 0 HD23 LEU A 128 18.149 13.962 -8.956 1.00 0.00 H new