USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 199 hydrogens (3 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 Single : A 120 SER OG : rot 180:sc= 0 USER MOD Single : A 122 GLN : amide:sc= -1.93 K(o=-1.9,f=-8.1!) USER MOD Single : A 137 LYS NZ :NH3+ 155:sc= 0.41 (180deg=0.192) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 17.359 1.916 0.304 1.00 1.83 C HETATM 2 O ACE A 119 17.122 0.788 0.736 1.00 2.58 O HETATM 3 CH3 ACE A 119 18.587 2.662 0.749 1.00 2.30 C HETATM 0 H1 ACE A 119 19.211 2.884 -0.116 1.00 2.30 H new HETATM 0 H2 ACE A 119 18.292 3.594 1.232 1.00 2.30 H new HETATM 0 H3 ACE A 119 19.149 2.050 1.454 1.00 2.30 H new ATOM 7 N SER A 120 16.571 2.547 -0.565 1.00 0.79 N ATOM 8 CA SER A 120 15.346 1.952 -1.099 1.00 0.48 C ATOM 9 C SER A 120 14.356 1.608 0.016 1.00 0.38 C ATOM 10 O SER A 120 13.557 0.676 -0.105 1.00 0.44 O ATOM 11 CB SER A 120 15.678 0.708 -1.927 1.00 0.83 C ATOM 12 OG SER A 120 16.558 1.031 -2.994 1.00 1.27 O ATOM 0 H SER A 120 16.763 3.484 -0.919 1.00 0.79 H new ATOM 0 HA SER A 120 14.870 2.689 -1.745 1.00 0.48 H new ATOM 0 HB2 SER A 120 16.136 -0.048 -1.288 1.00 0.83 H new ATOM 0 HB3 SER A 120 14.760 0.275 -2.325 1.00 0.83 H new ATOM 0 HG SER A 120 16.758 0.222 -3.509 1.00 1.27 H new ATOM 18 N ARG A 121 14.404 2.374 1.099 1.00 0.38 N ATOM 19 CA ARG A 121 13.492 2.170 2.213 1.00 0.33 C ATOM 20 C ARG A 121 12.193 2.923 1.974 1.00 0.25 C ATOM 21 O ARG A 121 11.154 2.590 2.548 1.00 0.26 O ATOM 22 CB ARG A 121 14.134 2.609 3.532 1.00 0.41 C ATOM 23 CG ARG A 121 15.352 1.783 3.919 1.00 1.22 C ATOM 24 CD ARG A 121 14.991 0.323 4.148 1.00 2.04 C ATOM 25 NE ARG A 121 16.167 -0.490 4.443 1.00 3.05 N ATOM 26 CZ ARG A 121 16.120 -1.749 4.879 1.00 3.89 C ATOM 27 NH1 ARG A 121 14.954 -2.357 5.057 1.00 3.88 N ATOM 28 NH2 ARG A 121 17.246 -2.406 5.125 1.00 4.83 N ATOM 0 H ARG A 121 15.064 3.141 1.228 1.00 0.38 H new ATOM 0 HA ARG A 121 13.270 1.105 2.284 1.00 0.33 H new ATOM 0 HB2 ARG A 121 14.425 3.657 3.454 1.00 0.41 H new ATOM 0 HB3 ARG A 121 13.392 2.543 4.328 1.00 0.41 H new ATOM 0 HG2 ARG A 121 16.104 1.853 3.133 1.00 1.22 H new ATOM 0 HG3 ARG A 121 15.798 2.194 4.825 1.00 1.22 H new ATOM 0 HD2 ARG A 121 14.283 0.250 4.973 1.00 2.04 H new ATOM 0 HD3 ARG A 121 14.491 -0.070 3.263 1.00 2.04 H new ATOM 0 HE ARG A 121 17.085 -0.067 4.307 1.00 3.05 H new ATOM 0 HH11 ARG A 121 14.085 -1.861 4.860 1.00 3.88 H new ATOM 0 HH12 ARG A 121 14.927 -3.320 5.391 1.00 3.88 H new ATOM 0 HH21 ARG A 121 18.146 -1.948 4.981 1.00 4.83 H new ATOM 0 HH22 ARG A 121 17.212 -3.369 5.459 1.00 4.83 H new ATOM 42 N GLN A 122 12.252 3.936 1.116 1.00 0.25 N ATOM 43 CA GLN A 122 11.057 4.663 0.720 1.00 0.22 C ATOM 44 C GLN A 122 10.130 3.741 -0.064 1.00 0.13 C ATOM 45 O GLN A 122 8.995 3.508 0.337 1.00 0.11 O ATOM 46 CB GLN A 122 11.420 5.895 -0.117 1.00 0.28 C ATOM 47 CG GLN A 122 10.215 6.678 -0.629 1.00 0.33 C ATOM 48 CD GLN A 122 9.412 7.347 0.476 1.00 1.07 C ATOM 49 OE1 GLN A 122 9.356 6.868 1.607 1.00 2.08 O ATOM 50 NE2 GLN A 122 8.787 8.469 0.152 1.00 1.48 N ATOM 0 H GLN A 122 13.114 4.270 0.684 1.00 0.25 H new ATOM 0 HA GLN A 122 10.543 5.006 1.618 1.00 0.22 H new ATOM 0 HB2 GLN A 122 12.042 6.558 0.484 1.00 0.28 H new ATOM 0 HB3 GLN A 122 12.022 5.578 -0.969 1.00 0.28 H new ATOM 0 HG2 GLN A 122 10.558 7.439 -1.330 1.00 0.33 H new ATOM 0 HG3 GLN A 122 9.563 6.004 -1.184 1.00 0.33 H new ATOM 0 HE21 GLN A 122 8.857 8.836 -0.797 1.00 1.48 H new ATOM 0 HE22 GLN A 122 8.236 8.966 0.852 1.00 1.48 H new ATOM 59 N VAL A 123 10.635 3.188 -1.162 1.00 0.12 N ATOM 60 CA VAL A 123 9.861 2.257 -1.977 1.00 0.08 C ATOM 61 C VAL A 123 9.405 1.055 -1.144 1.00 0.05 C ATOM 62 O VAL A 123 8.331 0.508 -1.363 1.00 0.05 O ATOM 63 CB VAL A 123 10.658 1.770 -3.209 1.00 0.13 C ATOM 64 CG1 VAL A 123 11.955 1.094 -2.798 1.00 0.16 C ATOM 65 CG2 VAL A 123 9.814 0.830 -4.054 1.00 0.14 C ATOM 0 H VAL A 123 11.577 3.368 -1.508 1.00 0.12 H new ATOM 0 HA VAL A 123 8.985 2.798 -2.335 1.00 0.08 H new ATOM 0 HB VAL A 123 10.912 2.645 -3.807 1.00 0.13 H new ATOM 0 HG11 VAL A 123 12.491 0.764 -3.688 1.00 0.16 H new ATOM 0 HG12 VAL A 123 12.573 1.800 -2.243 1.00 0.16 H new ATOM 0 HG13 VAL A 123 11.733 0.233 -2.168 1.00 0.16 H new ATOM 0 HG21 VAL A 123 10.392 0.498 -4.916 1.00 0.14 H new ATOM 0 HG22 VAL A 123 9.524 -0.035 -3.457 1.00 0.14 H new ATOM 0 HG23 VAL A 123 8.920 1.352 -4.396 1.00 0.14 H new ATOM 75 N GLU A 124 10.223 0.678 -0.173 1.00 0.07 N ATOM 76 CA GLU A 124 9.917 -0.426 0.730 1.00 0.08 C ATOM 77 C GLU A 124 8.623 -0.167 1.510 1.00 0.05 C ATOM 78 O GLU A 124 7.871 -1.096 1.801 1.00 0.09 O ATOM 79 CB GLU A 124 11.087 -0.647 1.692 1.00 0.14 C ATOM 80 CG GLU A 124 10.896 -1.816 2.643 1.00 1.00 C ATOM 81 CD GLU A 124 12.141 -2.116 3.447 1.00 1.33 C ATOM 82 OE1 GLU A 124 12.304 -1.528 4.536 1.00 1.43 O ATOM 83 OE2 GLU A 124 12.966 -2.941 2.997 1.00 2.28 O ATOM 0 H GLU A 124 11.119 1.128 0.013 1.00 0.07 H new ATOM 0 HA GLU A 124 9.767 -1.326 0.133 1.00 0.08 H new ATOM 0 HB2 GLU A 124 11.995 -0.810 1.111 1.00 0.14 H new ATOM 0 HB3 GLU A 124 11.240 0.261 2.275 1.00 0.14 H new ATOM 0 HG2 GLU A 124 10.072 -1.597 3.322 1.00 1.00 H new ATOM 0 HG3 GLU A 124 10.613 -2.701 2.074 1.00 1.00 H new ATOM 90 N LEU A 125 8.364 1.087 1.855 1.00 0.03 N ATOM 91 CA LEU A 125 7.131 1.426 2.556 1.00 0.05 C ATOM 92 C LEU A 125 6.027 1.789 1.563 1.00 0.05 C ATOM 93 O LEU A 125 4.848 1.691 1.877 1.00 0.09 O ATOM 94 CB LEU A 125 7.367 2.560 3.567 1.00 0.07 C ATOM 95 CG LEU A 125 7.550 3.964 2.986 1.00 0.06 C ATOM 96 CD1 LEU A 125 6.206 4.662 2.829 1.00 0.13 C ATOM 97 CD2 LEU A 125 8.477 4.783 3.868 1.00 0.09 C ATOM 0 H LEU A 125 8.981 1.877 1.665 1.00 0.03 H new ATOM 0 HA LEU A 125 6.804 0.549 3.114 1.00 0.05 H new ATOM 0 HB2 LEU A 125 6.523 2.583 4.257 1.00 0.07 H new ATOM 0 HB3 LEU A 125 8.252 2.315 4.154 1.00 0.07 H new ATOM 0 HG LEU A 125 8.002 3.872 1.998 1.00 0.06 H new ATOM 0 HD11 LEU A 125 6.360 5.658 2.415 1.00 0.13 H new ATOM 0 HD12 LEU A 125 5.572 4.083 2.157 1.00 0.13 H new ATOM 0 HD13 LEU A 125 5.723 4.745 3.803 1.00 0.13 H new ATOM 0 HD21 LEU A 125 8.598 5.779 3.443 1.00 0.09 H new ATOM 0 HD22 LEU A 125 8.050 4.865 4.868 1.00 0.09 H new ATOM 0 HD23 LEU A 125 9.449 4.293 3.928 1.00 0.09 H new ATOM 109 N GLU A 126 6.409 2.209 0.368 1.00 0.04 N ATOM 110 CA GLU A 126 5.437 2.556 -0.664 1.00 0.05 C ATOM 111 C GLU A 126 4.833 1.301 -1.265 1.00 0.04 C ATOM 112 O GLU A 126 3.639 1.250 -1.566 1.00 0.05 O ATOM 113 CB GLU A 126 6.105 3.374 -1.758 1.00 0.06 C ATOM 114 CG GLU A 126 6.687 4.677 -1.259 1.00 0.13 C ATOM 115 CD GLU A 126 5.745 5.848 -1.421 1.00 0.47 C ATOM 116 OE1 GLU A 126 5.695 6.439 -2.516 1.00 0.81 O ATOM 117 OE2 GLU A 126 5.035 6.178 -0.446 1.00 0.74 O ATOM 0 H GLU A 126 7.383 2.319 0.086 1.00 0.04 H new ATOM 0 HA GLU A 126 4.644 3.147 -0.206 1.00 0.05 H new ATOM 0 HB2 GLU A 126 6.898 2.780 -2.213 1.00 0.06 H new ATOM 0 HB3 GLU A 126 5.376 3.586 -2.540 1.00 0.06 H new ATOM 0 HG2 GLU A 126 6.948 4.572 -0.206 1.00 0.13 H new ATOM 0 HG3 GLU A 126 7.612 4.885 -1.798 1.00 0.13 H new ATOM 124 N ARG A 127 5.679 0.299 -1.441 1.00 0.03 N ATOM 125 CA ARG A 127 5.264 -0.984 -1.989 1.00 0.04 C ATOM 126 C ARG A 127 4.179 -1.621 -1.121 1.00 0.03 C ATOM 127 O ARG A 127 3.229 -2.207 -1.637 1.00 0.05 O ATOM 128 CB ARG A 127 6.467 -1.927 -2.117 1.00 0.04 C ATOM 129 CG ARG A 127 7.024 -2.411 -0.789 1.00 0.06 C ATOM 130 CD ARG A 127 8.136 -3.427 -0.987 1.00 0.12 C ATOM 131 NE ARG A 127 8.667 -3.907 0.286 1.00 1.21 N ATOM 132 CZ ARG A 127 9.867 -4.463 0.432 1.00 1.61 C ATOM 133 NH1 ARG A 127 10.680 -4.585 -0.612 1.00 1.38 N ATOM 134 NH2 ARG A 127 10.259 -4.884 1.627 1.00 2.65 N ATOM 0 H ARG A 127 6.671 0.351 -1.209 1.00 0.03 H new ATOM 0 HA ARG A 127 4.849 -0.811 -2.982 1.00 0.04 H new ATOM 0 HB2 ARG A 127 6.174 -2.792 -2.712 1.00 0.04 H new ATOM 0 HB3 ARG A 127 7.258 -1.416 -2.665 1.00 0.04 H new ATOM 0 HG2 ARG A 127 7.403 -1.561 -0.221 1.00 0.06 H new ATOM 0 HG3 ARG A 127 6.224 -2.857 -0.199 1.00 0.06 H new ATOM 0 HD2 ARG A 127 7.758 -4.271 -1.564 1.00 0.12 H new ATOM 0 HD3 ARG A 127 8.940 -2.977 -1.569 1.00 0.12 H new ATOM 0 HE ARG A 127 8.081 -3.810 1.115 1.00 1.21 H new ATOM 0 HH11 ARG A 127 10.385 -4.252 -1.530 1.00 1.38 H new ATOM 0 HH12 ARG A 127 11.599 -5.012 -0.496 1.00 1.38 H new ATOM 0 HH21 ARG A 127 9.641 -4.781 2.432 1.00 2.65 H new ATOM 0 HH22 ARG A 127 11.178 -5.311 1.741 1.00 2.65 H new ATOM 148 N GLU A 128 4.317 -1.495 0.195 1.00 0.03 N ATOM 149 CA GLU A 128 3.323 -2.028 1.106 1.00 0.03 C ATOM 150 C GLU A 128 2.063 -1.180 1.071 1.00 0.04 C ATOM 151 O GLU A 128 0.960 -1.719 1.067 1.00 0.07 O ATOM 152 CB GLU A 128 3.876 -2.138 2.527 1.00 0.07 C ATOM 153 CG GLU A 128 4.521 -0.877 3.050 1.00 0.09 C ATOM 154 CD GLU A 128 4.939 -0.991 4.501 1.00 0.24 C ATOM 155 OE1 GLU A 128 5.967 -1.644 4.778 1.00 0.39 O ATOM 156 OE2 GLU A 128 4.241 -0.431 5.371 1.00 0.42 O ATOM 0 H GLU A 128 5.104 -1.031 0.648 1.00 0.03 H new ATOM 0 HA GLU A 128 3.066 -3.035 0.778 1.00 0.03 H new ATOM 0 HB2 GLU A 128 3.065 -2.420 3.198 1.00 0.07 H new ATOM 0 HB3 GLU A 128 4.609 -2.944 2.556 1.00 0.07 H new ATOM 0 HG2 GLU A 128 5.395 -0.642 2.442 1.00 0.09 H new ATOM 0 HG3 GLU A 128 3.824 -0.046 2.941 1.00 0.09 H new ATOM 163 N LEU A 129 2.229 0.144 1.025 1.00 0.03 N ATOM 164 CA LEU A 129 1.094 1.051 0.867 1.00 0.05 C ATOM 165 C LEU A 129 0.249 0.630 -0.327 1.00 0.06 C ATOM 166 O LEU A 129 -0.950 0.386 -0.199 1.00 0.09 O ATOM 167 CB LEU A 129 1.574 2.491 0.661 1.00 0.06 C ATOM 168 CG LEU A 129 2.325 3.112 1.837 1.00 0.09 C ATOM 169 CD1 LEU A 129 2.875 4.474 1.449 1.00 0.11 C ATOM 170 CD2 LEU A 129 1.416 3.227 3.049 1.00 0.14 C ATOM 0 H LEU A 129 3.134 0.608 1.095 1.00 0.03 H new ATOM 0 HA LEU A 129 0.494 1.003 1.776 1.00 0.05 H new ATOM 0 HB2 LEU A 129 2.222 2.517 -0.215 1.00 0.06 H new ATOM 0 HB3 LEU A 129 0.709 3.115 0.436 1.00 0.06 H new ATOM 0 HG LEU A 129 3.161 2.463 2.098 1.00 0.09 H new ATOM 0 HD11 LEU A 129 3.408 4.906 2.296 1.00 0.11 H new ATOM 0 HD12 LEU A 129 3.559 4.364 0.608 1.00 0.11 H new ATOM 0 HD13 LEU A 129 2.053 5.131 1.165 1.00 0.11 H new ATOM 0 HD21 LEU A 129 1.968 3.672 3.877 1.00 0.14 H new ATOM 0 HD22 LEU A 129 0.561 3.856 2.804 1.00 0.14 H new ATOM 0 HD23 LEU A 129 1.066 2.236 3.337 1.00 0.14 H new ATOM 182 N ALA A 130 0.902 0.506 -1.476 1.00 0.07 N ATOM 183 CA ALA A 130 0.236 0.138 -2.718 1.00 0.11 C ATOM 184 C ALA A 130 -0.411 -1.242 -2.615 1.00 0.14 C ATOM 185 O ALA A 130 -1.393 -1.526 -3.298 1.00 0.19 O ATOM 186 CB ALA A 130 1.231 0.168 -3.866 1.00 0.13 C ATOM 0 H ALA A 130 1.906 0.657 -1.572 1.00 0.07 H new ATOM 0 HA ALA A 130 -0.555 0.863 -2.907 1.00 0.11 H new ATOM 0 HB1 ALA A 130 0.727 -0.108 -4.792 1.00 0.13 H new ATOM 0 HB2 ALA A 130 1.644 1.172 -3.963 1.00 0.13 H new ATOM 0 HB3 ALA A 130 2.037 -0.538 -3.667 1.00 0.13 H new ATOM 192 N GLU A 131 0.132 -2.078 -1.741 1.00 0.14 N ATOM 193 CA GLU A 131 -0.352 -3.432 -1.557 1.00 0.18 C ATOM 194 C GLU A 131 -1.693 -3.416 -0.817 1.00 0.22 C ATOM 195 O GLU A 131 -2.638 -4.092 -1.218 1.00 0.26 O ATOM 196 CB GLU A 131 0.727 -4.237 -0.811 1.00 0.17 C ATOM 197 CG GLU A 131 0.241 -4.989 0.414 1.00 0.23 C ATOM 198 CD GLU A 131 -0.373 -6.335 0.081 1.00 0.35 C ATOM 199 OE1 GLU A 131 0.369 -7.241 -0.347 1.00 0.55 O ATOM 200 OE2 GLU A 131 -1.596 -6.500 0.257 1.00 0.56 O ATOM 0 H GLU A 131 0.920 -1.833 -1.141 1.00 0.14 H new ATOM 0 HA GLU A 131 -0.534 -3.914 -2.518 1.00 0.18 H new ATOM 0 HB2 GLU A 131 1.169 -4.952 -1.505 1.00 0.17 H new ATOM 0 HB3 GLU A 131 1.521 -3.555 -0.507 1.00 0.17 H new ATOM 0 HG2 GLU A 131 1.077 -5.137 1.098 1.00 0.23 H new ATOM 0 HG3 GLU A 131 -0.496 -4.380 0.938 1.00 0.23 H new ATOM 207 N LEU A 132 -1.786 -2.609 0.239 1.00 0.21 N ATOM 208 CA LEU A 132 -3.030 -2.486 0.996 1.00 0.25 C ATOM 209 C LEU A 132 -4.086 -1.810 0.146 1.00 0.29 C ATOM 210 O LEU A 132 -5.264 -2.160 0.187 1.00 0.35 O ATOM 211 CB LEU A 132 -2.824 -1.662 2.256 1.00 0.25 C ATOM 212 CG LEU A 132 -1.634 -2.063 3.104 1.00 0.23 C ATOM 213 CD1 LEU A 132 -0.745 -0.859 3.285 1.00 0.19 C ATOM 214 CD2 LEU A 132 -2.088 -2.614 4.443 1.00 0.32 C ATOM 0 H LEU A 132 -1.019 -2.034 0.588 1.00 0.21 H new ATOM 0 HA LEU A 132 -3.352 -3.490 1.273 1.00 0.25 H new ATOM 0 HB2 LEU A 132 -2.711 -0.616 1.972 1.00 0.25 H new ATOM 0 HB3 LEU A 132 -3.724 -1.731 2.867 1.00 0.25 H new ATOM 0 HG LEU A 132 -1.075 -2.854 2.604 1.00 0.23 H new ATOM 0 HD11 LEU A 132 0.117 -1.131 3.894 1.00 0.19 H new ATOM 0 HD12 LEU A 132 -0.405 -0.508 2.311 1.00 0.19 H new ATOM 0 HD13 LEU A 132 -1.304 -0.066 3.781 1.00 0.19 H new ATOM 0 HD21 LEU A 132 -1.217 -2.895 5.035 1.00 0.32 H new ATOM 0 HD22 LEU A 132 -2.658 -1.853 4.975 1.00 0.32 H new ATOM 0 HD23 LEU A 132 -2.716 -3.490 4.282 1.00 0.32 H new ATOM 226 N ARG A 133 -3.640 -0.820 -0.606 1.00 0.28 N ATOM 227 CA ARG A 133 -4.487 -0.080 -1.520 1.00 0.34 C ATOM 228 C ARG A 133 -5.050 -0.990 -2.609 1.00 0.40 C ATOM 229 O ARG A 133 -6.149 -0.767 -3.121 1.00 0.47 O ATOM 230 CB ARG A 133 -3.663 1.040 -2.139 1.00 0.31 C ATOM 231 CG ARG A 133 -3.199 2.073 -1.133 1.00 0.29 C ATOM 232 CD ARG A 133 -2.408 3.188 -1.799 1.00 1.03 C ATOM 233 NE ARG A 133 -1.736 4.044 -0.820 1.00 1.74 N ATOM 234 CZ ARG A 133 -0.849 4.990 -1.136 1.00 2.61 C ATOM 235 NH1 ARG A 133 -0.518 5.203 -2.405 1.00 3.04 N ATOM 236 NH2 ARG A 133 -0.289 5.719 -0.177 1.00 3.48 N ATOM 0 H ARG A 133 -2.670 -0.505 -0.598 1.00 0.28 H new ATOM 0 HA ARG A 133 -5.334 0.335 -0.973 1.00 0.34 H new ATOM 0 HB2 ARG A 133 -2.793 0.609 -2.634 1.00 0.31 H new ATOM 0 HB3 ARG A 133 -4.256 1.534 -2.909 1.00 0.31 H new ATOM 0 HG2 ARG A 133 -4.063 2.496 -0.620 1.00 0.29 H new ATOM 0 HG3 ARG A 133 -2.582 1.591 -0.375 1.00 0.29 H new ATOM 0 HD2 ARG A 133 -1.667 2.755 -2.471 1.00 1.03 H new ATOM 0 HD3 ARG A 133 -3.078 3.793 -2.410 1.00 1.03 H new ATOM 0 HE ARG A 133 -1.960 3.909 0.166 1.00 1.74 H new ATOM 0 HH11 ARG A 133 -0.942 4.642 -3.144 1.00 3.04 H new ATOM 0 HH12 ARG A 133 0.160 5.927 -2.640 1.00 3.04 H new ATOM 0 HH21 ARG A 133 -0.537 5.555 0.799 1.00 3.48 H new ATOM 0 HH22 ARG A 133 0.389 6.442 -0.416 1.00 3.48 H new ATOM 250 N ALA A 134 -4.287 -2.014 -2.949 1.00 0.41 N ATOM 251 CA ALA A 134 -4.680 -2.960 -3.981 1.00 0.49 C ATOM 252 C ALA A 134 -5.587 -4.057 -3.429 1.00 0.60 C ATOM 253 O ALA A 134 -6.212 -4.794 -4.192 1.00 0.80 O ATOM 254 CB ALA A 134 -3.447 -3.573 -4.613 1.00 0.47 C ATOM 0 H ALA A 134 -3.383 -2.213 -2.521 1.00 0.41 H new ATOM 0 HA ALA A 134 -5.246 -2.414 -4.736 1.00 0.49 H new ATOM 0 HB1 ALA A 134 -3.748 -4.281 -5.385 1.00 0.47 H new ATOM 0 HB2 ALA A 134 -2.838 -2.787 -5.059 1.00 0.47 H new ATOM 0 HB3 ALA A 134 -2.867 -4.093 -3.850 1.00 0.47 H new ATOM 260 N ARG A 135 -5.655 -4.165 -2.106 1.00 0.53 N ATOM 261 CA ARG A 135 -6.484 -5.165 -1.466 1.00 0.63 C ATOM 262 C ARG A 135 -7.957 -4.904 -1.731 1.00 0.85 C ATOM 263 O ARG A 135 -8.359 -3.778 -2.040 1.00 0.93 O ATOM 264 CB ARG A 135 -6.228 -5.184 0.039 1.00 0.61 C ATOM 265 CG ARG A 135 -4.880 -5.762 0.415 1.00 0.73 C ATOM 266 CD ARG A 135 -4.633 -5.654 1.906 1.00 1.15 C ATOM 267 NE ARG A 135 -3.292 -6.098 2.274 1.00 1.91 N ATOM 268 CZ ARG A 135 -2.869 -6.224 3.528 1.00 2.55 C ATOM 269 NH1 ARG A 135 -3.675 -5.911 4.536 1.00 2.67 N ATOM 270 NH2 ARG A 135 -1.635 -6.642 3.775 1.00 3.53 N ATOM 0 H ARG A 135 -5.141 -3.567 -1.459 1.00 0.53 H new ATOM 0 HA ARG A 135 -6.222 -6.135 -1.888 1.00 0.63 H new ATOM 0 HB2 ARG A 135 -6.299 -4.167 0.424 1.00 0.61 H new ATOM 0 HB3 ARG A 135 -7.012 -5.764 0.526 1.00 0.61 H new ATOM 0 HG2 ARG A 135 -4.832 -6.808 0.111 1.00 0.73 H new ATOM 0 HG3 ARG A 135 -4.093 -5.237 -0.126 1.00 0.73 H new ATOM 0 HD2 ARG A 135 -4.772 -4.620 2.222 1.00 1.15 H new ATOM 0 HD3 ARG A 135 -5.372 -6.252 2.440 1.00 1.15 H new ATOM 0 HE ARG A 135 -2.640 -6.325 1.523 1.00 1.91 H new ATOM 0 HH11 ARG A 135 -4.619 -5.574 4.348 1.00 2.67 H new ATOM 0 HH12 ARG A 135 -3.350 -6.008 5.498 1.00 2.67 H new ATOM 0 HH21 ARG A 135 -1.009 -6.867 3.002 1.00 3.53 H new ATOM 0 HH22 ARG A 135 -1.312 -6.738 4.738 1.00 3.53 H new ATOM 284 N PRO A 136 -8.768 -5.956 -1.614 1.00 1.05 N ATOM 285 CA PRO A 136 -10.212 -5.875 -1.811 1.00 1.38 C ATOM 286 C PRO A 136 -10.845 -4.873 -0.857 1.00 1.44 C ATOM 287 O PRO A 136 -10.845 -5.067 0.364 1.00 1.36 O ATOM 288 CB PRO A 136 -10.707 -7.291 -1.500 1.00 1.53 C ATOM 289 CG PRO A 136 -9.506 -8.167 -1.620 1.00 1.32 C ATOM 290 CD PRO A 136 -8.322 -7.308 -1.275 1.00 1.05 C ATOM 0 HA PRO A 136 -10.472 -5.541 -2.815 1.00 1.38 H new ATOM 0 HB2 PRO A 136 -11.135 -7.346 -0.499 1.00 1.53 H new ATOM 0 HB3 PRO A 136 -11.487 -7.596 -2.197 1.00 1.53 H new ATOM 0 HG2 PRO A 136 -9.578 -9.020 -0.945 1.00 1.32 H new ATOM 0 HG3 PRO A 136 -9.415 -8.567 -2.630 1.00 1.32 H new ATOM 0 HD2 PRO A 136 -8.060 -7.391 -0.220 1.00 1.05 H new ATOM 0 HD3 PRO A 136 -7.439 -7.594 -1.846 1.00 1.05 H new ATOM 298 N LYS A 137 -11.407 -3.827 -1.434 1.00 1.71 N ATOM 299 CA LYS A 137 -11.966 -2.709 -0.689 1.00 1.92 C ATOM 300 C LYS A 137 -12.975 -1.990 -1.567 1.00 2.33 C ATOM 301 O LYS A 137 -12.880 -2.054 -2.794 1.00 2.38 O ATOM 302 CB LYS A 137 -10.861 -1.724 -0.271 1.00 1.82 C ATOM 303 CG LYS A 137 -9.906 -2.266 0.781 1.00 1.55 C ATOM 304 CD LYS A 137 -8.785 -1.290 1.086 1.00 2.12 C ATOM 305 CE LYS A 137 -7.848 -1.847 2.147 1.00 2.57 C ATOM 306 NZ LYS A 137 -6.721 -0.923 2.436 1.00 2.91 N ATOM 0 H LYS A 137 -11.490 -3.727 -2.446 1.00 1.71 H new ATOM 0 HA LYS A 137 -12.448 -3.089 0.212 1.00 1.92 H new ATOM 0 HB2 LYS A 137 -10.288 -1.442 -1.154 1.00 1.82 H new ATOM 0 HB3 LYS A 137 -11.326 -0.815 0.111 1.00 1.82 H new ATOM 0 HG2 LYS A 137 -10.458 -2.482 1.696 1.00 1.55 H new ATOM 0 HG3 LYS A 137 -9.482 -3.209 0.435 1.00 1.55 H new ATOM 0 HD2 LYS A 137 -8.224 -1.079 0.175 1.00 2.12 H new ATOM 0 HD3 LYS A 137 -9.205 -0.344 1.428 1.00 2.12 H new ATOM 0 HE2 LYS A 137 -8.408 -2.033 3.063 1.00 2.57 H new ATOM 0 HE3 LYS A 137 -7.453 -2.807 1.814 1.00 2.57 H new ATOM 0 HZ1 LYS A 137 -6.366 -1.099 3.398 1.00 2.91 H new ATOM 0 HZ2 LYS A 137 -5.956 -1.083 1.750 1.00 2.91 H new ATOM 0 HZ3 LYS A 137 -7.051 0.061 2.363 1.00 2.91 H new ATOM 320 N PRO A 138 -13.956 -1.304 -0.963 1.00 2.68 N ATOM 321 CA PRO A 138 -14.948 -0.525 -1.705 1.00 3.13 C ATOM 322 C PRO A 138 -14.363 0.777 -2.242 1.00 3.34 C ATOM 323 O PRO A 138 -14.905 1.861 -2.015 1.00 3.73 O ATOM 324 CB PRO A 138 -16.049 -0.232 -0.672 1.00 3.41 C ATOM 325 CG PRO A 138 -15.671 -0.986 0.563 1.00 3.26 C ATOM 326 CD PRO A 138 -14.194 -1.243 0.480 1.00 2.74 C ATOM 0 HA PRO A 138 -15.313 -1.066 -2.578 1.00 3.13 H new ATOM 0 HB2 PRO A 138 -16.119 0.837 -0.470 1.00 3.41 H new ATOM 0 HB3 PRO A 138 -17.024 -0.551 -1.040 1.00 3.41 H new ATOM 0 HG2 PRO A 138 -15.914 -0.411 1.456 1.00 3.26 H new ATOM 0 HG3 PRO A 138 -16.223 -1.923 0.628 1.00 3.26 H new ATOM 0 HD2 PRO A 138 -13.618 -0.447 0.952 1.00 2.74 H new ATOM 0 HD3 PRO A 138 -13.917 -2.174 0.975 1.00 2.74 H new ATOM 334 N ASP A 139 -13.246 0.654 -2.943 1.00 3.13 N ATOM 335 CA ASP A 139 -12.554 1.799 -3.522 1.00 3.36 C ATOM 336 C ASP A 139 -11.471 1.330 -4.485 1.00 3.32 C ATOM 337 O ASP A 139 -10.300 1.219 -4.121 1.00 3.52 O ATOM 338 CB ASP A 139 -11.939 2.683 -2.431 1.00 3.55 C ATOM 339 CG ASP A 139 -11.258 3.911 -3.002 1.00 3.73 C ATOM 340 OD1 ASP A 139 -11.931 4.699 -3.699 1.00 4.05 O ATOM 341 OD2 ASP A 139 -10.050 4.105 -2.743 1.00 4.05 O ATOM 0 H ASP A 139 -12.793 -0.241 -3.127 1.00 3.13 H new ATOM 0 HA ASP A 139 -13.286 2.392 -4.070 1.00 3.36 H new ATOM 0 HB2 ASP A 139 -12.719 2.993 -1.735 1.00 3.55 H new ATOM 0 HB3 ASP A 139 -11.215 2.101 -1.860 1.00 3.55 H new ATOM 346 N GLU A 140 -11.875 1.027 -5.707 1.00 3.64 N ATOM 347 CA GLU A 140 -10.939 0.597 -6.733 1.00 4.17 C ATOM 348 C GLU A 140 -11.030 1.507 -7.949 1.00 4.51 C ATOM 349 O GLU A 140 -10.429 1.230 -8.990 1.00 5.18 O ATOM 350 CB GLU A 140 -11.204 -0.860 -7.145 1.00 4.94 C ATOM 351 CG GLU A 140 -12.531 -1.085 -7.869 1.00 5.46 C ATOM 352 CD GLU A 140 -13.744 -0.975 -6.964 1.00 5.86 C ATOM 353 OE1 GLU A 140 -14.141 -2.001 -6.374 1.00 5.95 O ATOM 354 OE2 GLU A 140 -14.313 0.131 -6.847 1.00 6.40 O ATOM 0 H GLU A 140 -12.847 1.071 -6.014 1.00 3.64 H new ATOM 0 HA GLU A 140 -9.933 0.659 -6.318 1.00 4.17 H new ATOM 0 HB2 GLU A 140 -10.392 -1.195 -7.790 1.00 4.94 H new ATOM 0 HB3 GLU A 140 -11.181 -1.486 -6.253 1.00 4.94 H new ATOM 0 HG2 GLU A 140 -12.623 -0.358 -8.676 1.00 5.46 H new ATOM 0 HG3 GLU A 140 -12.521 -2.073 -8.330 1.00 5.46 H new ATOM 361 N ARG A 141 -11.788 2.596 -7.793 1.00 4.44 N ATOM 362 CA ARG A 141 -12.057 3.560 -8.868 1.00 5.18 C ATOM 363 C ARG A 141 -12.995 2.975 -9.916 1.00 5.93 C ATOM 364 O ARG A 141 -14.046 3.550 -10.209 1.00 6.44 O ATOM 365 CB ARG A 141 -10.763 4.043 -9.532 1.00 5.74 C ATOM 366 CG ARG A 141 -9.879 4.862 -8.614 1.00 6.01 C ATOM 367 CD ARG A 141 -8.609 5.303 -9.317 1.00 6.78 C ATOM 368 NE ARG A 141 -7.781 6.156 -8.467 1.00 7.19 N ATOM 369 CZ ARG A 141 -6.550 6.551 -8.786 1.00 8.07 C ATOM 370 NH1 ARG A 141 -5.996 6.147 -9.922 1.00 8.61 N ATOM 371 NH2 ARG A 141 -5.872 7.344 -7.964 1.00 8.64 N ATOM 0 H ARG A 141 -12.237 2.837 -6.909 1.00 4.44 H new ATOM 0 HA ARG A 141 -12.545 4.419 -8.407 1.00 5.18 H new ATOM 0 HB2 ARG A 141 -10.202 3.178 -9.887 1.00 5.74 H new ATOM 0 HB3 ARG A 141 -11.015 4.641 -10.408 1.00 5.74 H new ATOM 0 HG2 ARG A 141 -10.426 5.738 -8.265 1.00 6.01 H new ATOM 0 HG3 ARG A 141 -9.623 4.274 -7.733 1.00 6.01 H new ATOM 0 HD2 ARG A 141 -8.037 4.425 -9.617 1.00 6.78 H new ATOM 0 HD3 ARG A 141 -8.868 5.841 -10.229 1.00 6.78 H new ATOM 0 HE ARG A 141 -8.169 6.467 -7.577 1.00 7.19 H new ATOM 0 HH11 ARG A 141 -6.513 5.533 -10.552 1.00 8.61 H new ATOM 0 HH12 ARG A 141 -5.053 6.450 -10.166 1.00 8.61 H new ATOM 0 HH21 ARG A 141 -6.294 7.651 -7.088 1.00 8.64 H new ATOM 0 HH22 ARG A 141 -4.929 7.646 -8.209 1.00 8.64 H new ATOM 385 N ALA A 142 -12.598 1.834 -10.462 1.00 6.32 N ATOM 386 CA ALA A 142 -13.362 1.124 -11.480 1.00 7.28 C ATOM 387 C ALA A 142 -13.669 2.028 -12.669 1.00 7.83 C ATOM 388 O ALA A 142 -14.849 2.383 -12.863 1.00 8.05 O ATOM 389 CB ALA A 142 -14.645 0.552 -10.888 1.00 7.79 C ATOM 390 OXT ALA A 142 -12.721 2.389 -13.399 1.00 8.28 O ATOM 0 H ALA A 142 -11.726 1.369 -10.208 1.00 6.32 H new ATOM 0 HA ALA A 142 -12.752 0.296 -11.841 1.00 7.28 H new ATOM 0 HB1 ALA A 142 -15.201 0.026 -11.664 1.00 7.79 H new ATOM 0 HB2 ALA A 142 -14.397 -0.142 -10.085 1.00 7.79 H new ATOM 0 HB3 ALA A 142 -15.256 1.363 -10.491 1.00 7.79 H new TER 396 ALA A 142