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= -0.0352 X(o=-0.035,f=-0.12) USER MOD Single : A 137 LYS NZ :NH3+ -161:sc= -0.073 (180deg=-0.424) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 16.756 4.271 -1.266 1.00 1.83 C HETATM 2 O ACE A 119 16.330 4.416 -2.414 1.00 2.58 O HETATM 3 CH3 ACE A 119 17.730 5.254 -0.673 1.00 2.30 C HETATM 0 H1 ACE A 119 17.295 5.704 0.219 1.00 2.30 H new HETATM 0 H2 ACE A 119 18.652 4.737 -0.406 1.00 2.30 H new HETATM 0 H3 ACE A 119 17.949 6.034 -1.402 1.00 2.30 H new ATOM 7 N SER A 120 16.397 3.260 -0.488 1.00 0.79 N ATOM 8 CA SER A 120 15.469 2.239 -0.950 1.00 0.48 C ATOM 9 C SER A 120 14.406 1.946 0.105 1.00 0.38 C ATOM 10 O SER A 120 13.620 1.008 -0.035 1.00 0.44 O ATOM 11 CB SER A 120 16.239 0.964 -1.287 1.00 0.83 C ATOM 12 OG SER A 120 17.008 0.533 -0.177 1.00 1.27 O ATOM 0 H SER A 120 16.734 3.125 0.465 1.00 0.79 H new ATOM 0 HA SER A 120 14.964 2.607 -1.843 1.00 0.48 H new ATOM 0 HB2 SER A 120 15.542 0.179 -1.579 1.00 0.83 H new ATOM 0 HB3 SER A 120 16.893 1.143 -2.141 1.00 0.83 H new ATOM 0 HG SER A 120 17.492 -0.286 -0.413 1.00 1.27 H new ATOM 18 N ARG A 121 14.372 2.750 1.160 1.00 0.38 N ATOM 19 CA ARG A 121 13.421 2.524 2.240 1.00 0.33 C ATOM 20 C ARG A 121 12.077 3.147 1.890 1.00 0.25 C ATOM 21 O ARG A 121 11.032 2.715 2.374 1.00 0.26 O ATOM 22 CB ARG A 121 13.975 3.073 3.565 1.00 0.41 C ATOM 23 CG ARG A 121 13.877 4.584 3.743 1.00 1.22 C ATOM 24 CD ARG A 121 12.548 4.985 4.363 1.00 2.04 C ATOM 25 NE ARG A 121 12.467 6.419 4.627 1.00 3.05 N ATOM 26 CZ ARG A 121 11.591 6.972 5.466 1.00 3.89 C ATOM 27 NH1 ARG A 121 10.735 6.208 6.137 1.00 3.88 N ATOM 28 NH2 ARG A 121 11.575 8.286 5.636 1.00 4.83 N ATOM 0 H ARG A 121 14.984 3.555 1.290 1.00 0.38 H new ATOM 0 HA ARG A 121 13.270 1.452 2.367 1.00 0.33 H new ATOM 0 HB2 ARG A 121 13.444 2.593 4.387 1.00 0.41 H new ATOM 0 HB3 ARG A 121 15.022 2.782 3.649 1.00 0.41 H new ATOM 0 HG2 ARG A 121 14.694 4.931 4.375 1.00 1.22 H new ATOM 0 HG3 ARG A 121 13.992 5.074 2.776 1.00 1.22 H new ATOM 0 HD2 ARG A 121 11.737 4.695 3.696 1.00 2.04 H new ATOM 0 HD3 ARG A 121 12.405 4.438 5.295 1.00 2.04 H new ATOM 0 HE ARG A 121 13.119 7.034 4.141 1.00 3.05 H new ATOM 0 HH11 ARG A 121 10.747 5.196 6.011 1.00 3.88 H new ATOM 0 HH12 ARG A 121 10.066 6.634 6.778 1.00 3.88 H new ATOM 0 HH21 ARG A 121 12.233 8.874 5.125 1.00 4.83 H new ATOM 0 HH22 ARG A 121 10.905 8.709 6.278 1.00 4.83 H new ATOM 42 N GLN A 122 12.120 4.163 1.041 1.00 0.25 N ATOM 43 CA GLN A 122 10.910 4.825 0.569 1.00 0.22 C ATOM 44 C GLN A 122 10.036 3.830 -0.185 1.00 0.13 C ATOM 45 O GLN A 122 8.889 3.595 0.186 1.00 0.11 O ATOM 46 CB GLN A 122 11.263 6.015 -0.329 1.00 0.28 C ATOM 47 CG GLN A 122 10.053 6.787 -0.837 1.00 0.33 C ATOM 48 CD GLN A 122 9.277 7.463 0.276 1.00 1.07 C ATOM 49 OE1 GLN A 122 8.370 6.874 0.859 1.00 2.08 O ATOM 50 NE2 GLN A 122 9.623 8.705 0.572 1.00 1.48 N ATOM 0 H GLN A 122 12.985 4.550 0.662 1.00 0.25 H new ATOM 0 HA GLN A 122 10.356 5.200 1.430 1.00 0.22 H new ATOM 0 HB2 GLN A 122 11.909 6.696 0.225 1.00 0.28 H new ATOM 0 HB3 GLN A 122 11.836 5.655 -1.183 1.00 0.28 H new ATOM 0 HG2 GLN A 122 10.383 7.540 -1.553 1.00 0.33 H new ATOM 0 HG3 GLN A 122 9.392 6.106 -1.373 1.00 0.33 H new ATOM 0 HE21 GLN A 122 10.382 9.158 0.063 1.00 1.48 H new ATOM 0 HE22 GLN A 122 9.130 9.210 1.309 1.00 1.48 H new ATOM 59 N VAL A 123 10.597 3.221 -1.225 1.00 0.12 N ATOM 60 CA VAL A 123 9.871 2.228 -2.010 1.00 0.08 C ATOM 61 C VAL A 123 9.428 1.056 -1.132 1.00 0.05 C ATOM 62 O VAL A 123 8.370 0.475 -1.342 1.00 0.05 O ATOM 63 CB VAL A 123 10.713 1.702 -3.198 1.00 0.13 C ATOM 64 CG1 VAL A 123 12.024 1.091 -2.725 1.00 0.16 C ATOM 65 CG2 VAL A 123 9.916 0.687 -4.001 1.00 0.14 C ATOM 0 H VAL A 123 11.550 3.397 -1.543 1.00 0.12 H new ATOM 0 HA VAL A 123 8.990 2.726 -2.414 1.00 0.08 H new ATOM 0 HB VAL A 123 10.954 2.551 -3.838 1.00 0.13 H new ATOM 0 HG11 VAL A 123 12.589 0.732 -3.585 1.00 0.16 H new ATOM 0 HG12 VAL A 123 12.607 1.845 -2.196 1.00 0.16 H new ATOM 0 HG13 VAL A 123 11.816 0.257 -2.054 1.00 0.16 H new ATOM 0 HG21 VAL A 123 10.520 0.326 -4.833 1.00 0.14 H new ATOM 0 HG22 VAL A 123 9.643 -0.151 -3.360 1.00 0.14 H new ATOM 0 HG23 VAL A 123 9.012 1.158 -4.387 1.00 0.14 H new ATOM 75 N GLU A 124 10.238 0.745 -0.133 1.00 0.07 N ATOM 76 CA GLU A 124 9.968 -0.347 0.790 1.00 0.08 C ATOM 77 C GLU A 124 8.650 -0.130 1.542 1.00 0.05 C ATOM 78 O GLU A 124 7.925 -1.083 1.823 1.00 0.09 O ATOM 79 CB GLU A 124 11.135 -0.476 1.769 1.00 0.14 C ATOM 80 CG GLU A 124 11.080 -1.713 2.648 1.00 1.00 C ATOM 81 CD GLU A 124 12.268 -1.812 3.582 1.00 1.33 C ATOM 82 OE1 GLU A 124 13.389 -2.085 3.102 1.00 2.28 O ATOM 83 OE2 GLU A 124 12.089 -1.622 4.802 1.00 1.43 O ATOM 0 H GLU A 124 11.105 1.245 0.062 1.00 0.07 H new ATOM 0 HA GLU A 124 9.866 -1.271 0.222 1.00 0.08 H new ATOM 0 HB2 GLU A 124 12.068 -0.487 1.205 1.00 0.14 H new ATOM 0 HB3 GLU A 124 11.158 0.408 2.407 1.00 0.14 H new ATOM 0 HG2 GLU A 124 10.161 -1.698 3.234 1.00 1.00 H new ATOM 0 HG3 GLU A 124 11.042 -2.602 2.018 1.00 1.00 H new ATOM 90 N LEU A 125 8.336 1.117 1.868 1.00 0.03 N ATOM 91 CA LEU A 125 7.083 1.422 2.544 1.00 0.05 C ATOM 92 C LEU A 125 5.981 1.749 1.532 1.00 0.05 C ATOM 93 O LEU A 125 4.801 1.589 1.818 1.00 0.09 O ATOM 94 CB LEU A 125 7.277 2.570 3.547 1.00 0.07 C ATOM 95 CG LEU A 125 7.527 3.955 2.943 1.00 0.06 C ATOM 96 CD1 LEU A 125 6.213 4.690 2.730 1.00 0.13 C ATOM 97 CD2 LEU A 125 8.458 4.764 3.831 1.00 0.09 C ATOM 0 H LEU A 125 8.926 1.927 1.677 1.00 0.03 H new ATOM 0 HA LEU A 125 6.769 0.539 3.100 1.00 0.05 H new ATOM 0 HB2 LEU A 125 6.392 2.626 4.180 1.00 0.07 H new ATOM 0 HB3 LEU A 125 8.117 2.321 4.195 1.00 0.07 H new ATOM 0 HG LEU A 125 8.007 3.826 1.973 1.00 0.06 H new ATOM 0 HD11 LEU A 125 6.411 5.672 2.300 1.00 0.13 H new ATOM 0 HD12 LEU A 125 5.582 4.117 2.051 1.00 0.13 H new ATOM 0 HD13 LEU A 125 5.703 4.808 3.686 1.00 0.13 H new ATOM 0 HD21 LEU A 125 8.624 5.745 3.386 1.00 0.09 H new ATOM 0 HD22 LEU A 125 8.008 4.884 4.816 1.00 0.09 H new ATOM 0 HD23 LEU A 125 9.411 4.244 3.929 1.00 0.09 H new ATOM 109 N GLU A 126 6.364 2.209 0.350 1.00 0.04 N ATOM 110 CA GLU A 126 5.391 2.527 -0.693 1.00 0.05 C ATOM 111 C GLU A 126 4.819 1.261 -1.284 1.00 0.04 C ATOM 112 O GLU A 126 3.628 1.176 -1.581 1.00 0.05 O ATOM 113 CB GLU A 126 6.045 3.345 -1.791 1.00 0.06 C ATOM 114 CG GLU A 126 6.426 4.732 -1.346 1.00 0.13 C ATOM 115 CD GLU A 126 5.323 5.746 -1.585 1.00 0.47 C ATOM 116 OE1 GLU A 126 4.408 5.851 -0.748 1.00 0.74 O ATOM 117 OE2 GLU A 126 5.359 6.434 -2.631 1.00 0.81 O ATOM 0 H GLU A 126 7.336 2.371 0.087 1.00 0.04 H new ATOM 0 HA GLU A 126 4.586 3.107 -0.243 1.00 0.05 H new ATOM 0 HB2 GLU A 126 6.936 2.825 -2.142 1.00 0.06 H new ATOM 0 HB3 GLU A 126 5.363 3.416 -2.638 1.00 0.06 H new ATOM 0 HG2 GLU A 126 6.674 4.714 -0.285 1.00 0.13 H new ATOM 0 HG3 GLU A 126 7.324 5.046 -1.878 1.00 0.13 H new ATOM 124 N ARG A 127 5.695 0.290 -1.456 1.00 0.03 N ATOM 125 CA ARG A 127 5.316 -1.015 -1.988 1.00 0.04 C ATOM 126 C ARG A 127 4.214 -1.649 -1.139 1.00 0.03 C ATOM 127 O ARG A 127 3.274 -2.235 -1.671 1.00 0.05 O ATOM 128 CB ARG A 127 6.534 -1.949 -2.055 1.00 0.04 C ATOM 129 CG ARG A 127 7.080 -2.359 -0.699 1.00 0.06 C ATOM 130 CD ARG A 127 8.160 -3.419 -0.823 1.00 0.12 C ATOM 131 NE ARG A 127 7.613 -4.729 -1.171 1.00 1.21 N ATOM 132 CZ ARG A 127 8.357 -5.809 -1.409 1.00 1.61 C ATOM 133 NH1 ARG A 127 9.682 -5.724 -1.394 1.00 1.38 N ATOM 134 NH2 ARG A 127 7.776 -6.976 -1.663 1.00 2.65 N ATOM 0 H ARG A 127 6.687 0.378 -1.234 1.00 0.03 H new ATOM 0 HA ARG A 127 4.934 -0.867 -2.998 1.00 0.04 H new ATOM 0 HB2 ARG A 127 6.260 -2.846 -2.610 1.00 0.04 H new ATOM 0 HB3 ARG A 127 7.326 -1.455 -2.619 1.00 0.04 H new ATOM 0 HG2 ARG A 127 7.486 -1.484 -0.191 1.00 0.06 H new ATOM 0 HG3 ARG A 127 6.267 -2.739 -0.080 1.00 0.06 H new ATOM 0 HD2 ARG A 127 8.880 -3.114 -1.583 1.00 0.12 H new ATOM 0 HD3 ARG A 127 8.703 -3.493 0.119 1.00 0.12 H new ATOM 0 HE ARG A 127 6.599 -4.822 -1.236 1.00 1.21 H new ATOM 0 HH11 ARG A 127 10.134 -4.830 -1.200 1.00 1.38 H new ATOM 0 HH12 ARG A 127 10.248 -6.552 -1.577 1.00 1.38 H new ATOM 0 HH21 ARG A 127 6.759 -7.047 -1.676 1.00 2.65 H new ATOM 0 HH22 ARG A 127 8.347 -7.801 -1.845 1.00 2.65 H new ATOM 148 N GLU A 128 4.323 -1.514 0.178 1.00 0.03 N ATOM 149 CA GLU A 128 3.314 -2.049 1.075 1.00 0.03 C ATOM 150 C GLU A 128 2.065 -1.185 1.047 1.00 0.04 C ATOM 151 O GLU A 128 0.957 -1.711 0.994 1.00 0.07 O ATOM 152 CB GLU A 128 3.867 -2.196 2.495 1.00 0.07 C ATOM 153 CG GLU A 128 4.492 -0.943 3.067 1.00 0.09 C ATOM 154 CD GLU A 128 5.039 -1.151 4.463 1.00 0.24 C ATOM 155 OE1 GLU A 128 5.826 -2.098 4.663 1.00 0.39 O ATOM 156 OE2 GLU A 128 4.669 -0.381 5.372 1.00 0.42 O ATOM 0 H GLU A 128 5.097 -1.040 0.643 1.00 0.03 H new ATOM 0 HA GLU A 128 3.037 -3.045 0.730 1.00 0.03 H new ATOM 0 HB2 GLU A 128 3.059 -2.514 3.153 1.00 0.07 H new ATOM 0 HB3 GLU A 128 4.613 -2.991 2.499 1.00 0.07 H new ATOM 0 HG2 GLU A 128 5.297 -0.611 2.411 1.00 0.09 H new ATOM 0 HG3 GLU A 128 3.748 -0.147 3.087 1.00 0.09 H new ATOM 163 N LEU A 129 2.244 0.139 1.049 1.00 0.03 N ATOM 164 CA LEU A 129 1.116 1.061 0.925 1.00 0.05 C ATOM 165 C LEU A 129 0.266 0.704 -0.289 1.00 0.06 C ATOM 166 O LEU A 129 -0.942 0.509 -0.179 1.00 0.09 O ATOM 167 CB LEU A 129 1.607 2.503 0.793 1.00 0.06 C ATOM 168 CG LEU A 129 2.335 3.071 2.012 1.00 0.09 C ATOM 169 CD1 LEU A 129 2.895 4.440 1.688 1.00 0.11 C ATOM 170 CD2 LEU A 129 1.405 3.147 3.213 1.00 0.14 C ATOM 0 H LEU A 129 3.154 0.592 1.135 1.00 0.03 H new ATOM 0 HA LEU A 129 0.511 0.972 1.827 1.00 0.05 H new ATOM 0 HB2 LEU A 129 2.275 2.562 -0.066 1.00 0.06 H new ATOM 0 HB3 LEU A 129 0.750 3.140 0.575 1.00 0.06 H new ATOM 0 HG LEU A 129 3.158 2.403 2.266 1.00 0.09 H new ATOM 0 HD11 LEU A 129 3.412 4.838 2.561 1.00 0.11 H new ATOM 0 HD12 LEU A 129 3.596 4.359 0.857 1.00 0.11 H new ATOM 0 HD13 LEU A 129 2.081 5.110 1.412 1.00 0.11 H new ATOM 0 HD21 LEU A 129 1.946 3.554 4.067 1.00 0.14 H new ATOM 0 HD22 LEU A 129 0.559 3.793 2.978 1.00 0.14 H new ATOM 0 HD23 LEU A 129 1.042 2.148 3.456 1.00 0.14 H new ATOM 182 N ALA A 130 0.921 0.586 -1.438 1.00 0.07 N ATOM 183 CA ALA A 130 0.241 0.268 -2.690 1.00 0.11 C ATOM 184 C ALA A 130 -0.401 -1.113 -2.637 1.00 0.14 C ATOM 185 O ALA A 130 -1.397 -1.371 -3.307 1.00 0.19 O ATOM 186 CB ALA A 130 1.224 0.336 -3.848 1.00 0.13 C ATOM 0 H ALA A 130 1.930 0.707 -1.529 1.00 0.07 H new ATOM 0 HA ALA A 130 -0.549 1.004 -2.840 1.00 0.11 H new ATOM 0 HB1 ALA A 130 0.708 0.097 -4.778 1.00 0.13 H new ATOM 0 HB2 ALA A 130 1.642 1.341 -3.912 1.00 0.13 H new ATOM 0 HB3 ALA A 130 2.028 -0.381 -3.685 1.00 0.13 H new ATOM 192 N GLU A 131 0.163 -1.987 -1.819 1.00 0.14 N ATOM 193 CA GLU A 131 -0.310 -3.345 -1.705 1.00 0.18 C ATOM 194 C GLU A 131 -1.653 -3.368 -0.965 1.00 0.22 C ATOM 195 O GLU A 131 -2.592 -4.042 -1.386 1.00 0.26 O ATOM 196 CB GLU A 131 0.782 -4.173 -1.004 1.00 0.17 C ATOM 197 CG GLU A 131 0.294 -5.039 0.131 1.00 0.23 C ATOM 198 CD GLU A 131 -0.168 -6.409 -0.326 1.00 0.35 C ATOM 199 OE1 GLU A 131 -1.236 -6.500 -0.965 1.00 0.56 O ATOM 200 OE2 GLU A 131 0.535 -7.403 -0.064 1.00 0.55 O ATOM 0 H GLU A 131 0.959 -1.770 -1.220 1.00 0.14 H new ATOM 0 HA GLU A 131 -0.494 -3.788 -2.684 1.00 0.18 H new ATOM 0 HB2 GLU A 131 1.266 -4.809 -1.745 1.00 0.17 H new ATOM 0 HB3 GLU A 131 1.543 -3.493 -0.621 1.00 0.17 H new ATOM 0 HG2 GLU A 131 1.095 -5.156 0.861 1.00 0.23 H new ATOM 0 HG3 GLU A 131 -0.529 -4.535 0.638 1.00 0.23 H new ATOM 207 N LEU A 132 -1.756 -2.589 0.109 1.00 0.21 N ATOM 208 CA LEU A 132 -3.012 -2.478 0.850 1.00 0.25 C ATOM 209 C LEU A 132 -4.048 -1.755 0.008 1.00 0.29 C ATOM 210 O LEU A 132 -5.225 -2.108 -0.002 1.00 0.35 O ATOM 211 CB LEU A 132 -2.815 -1.708 2.147 1.00 0.25 C ATOM 212 CG LEU A 132 -1.644 -2.161 3.000 1.00 0.23 C ATOM 213 CD1 LEU A 132 -0.741 -0.979 3.249 1.00 0.19 C ATOM 214 CD2 LEU A 132 -2.128 -2.759 4.309 1.00 0.32 C ATOM 0 H LEU A 132 -0.991 -2.028 0.485 1.00 0.21 H new ATOM 0 HA LEU A 132 -3.353 -3.487 1.082 1.00 0.25 H new ATOM 0 HB2 LEU A 132 -2.682 -0.653 1.907 1.00 0.25 H new ATOM 0 HB3 LEU A 132 -3.727 -1.787 2.739 1.00 0.25 H new ATOM 0 HG LEU A 132 -1.089 -2.938 2.475 1.00 0.23 H new ATOM 0 HD11 LEU A 132 0.105 -1.290 3.861 1.00 0.19 H new ATOM 0 HD12 LEU A 132 -0.377 -0.592 2.297 1.00 0.19 H new ATOM 0 HD13 LEU A 132 -1.297 -0.199 3.769 1.00 0.19 H new ATOM 0 HD21 LEU A 132 -1.271 -3.076 4.903 1.00 0.32 H new ATOM 0 HD22 LEU A 132 -2.696 -2.011 4.862 1.00 0.32 H new ATOM 0 HD23 LEU A 132 -2.765 -3.619 4.103 1.00 0.32 H new ATOM 226 N ARG A 133 -3.587 -0.727 -0.687 1.00 0.28 N ATOM 227 CA ARG A 133 -4.432 0.078 -1.548 1.00 0.34 C ATOM 228 C ARG A 133 -4.998 -0.748 -2.696 1.00 0.40 C ATOM 229 O ARG A 133 -6.131 -0.535 -3.130 1.00 0.47 O ATOM 230 CB ARG A 133 -3.624 1.256 -2.079 1.00 0.31 C ATOM 231 CG ARG A 133 -3.223 2.237 -0.996 1.00 0.29 C ATOM 232 CD ARG A 133 -2.577 3.487 -1.570 1.00 1.03 C ATOM 233 NE ARG A 133 -3.484 4.237 -2.438 1.00 1.74 N ATOM 234 CZ ARG A 133 -3.201 5.433 -2.951 1.00 2.61 C ATOM 235 NH1 ARG A 133 -2.056 6.035 -2.649 1.00 3.04 N ATOM 236 NH2 ARG A 133 -4.066 6.032 -3.760 1.00 3.48 N ATOM 0 H ARG A 133 -2.612 -0.428 -0.668 1.00 0.28 H new ATOM 0 HA ARG A 133 -5.278 0.448 -0.968 1.00 0.34 H new ATOM 0 HB2 ARG A 133 -2.727 0.881 -2.572 1.00 0.31 H new ATOM 0 HB3 ARG A 133 -4.209 1.778 -2.836 1.00 0.31 H new ATOM 0 HG2 ARG A 133 -4.103 2.517 -0.417 1.00 0.29 H new ATOM 0 HG3 ARG A 133 -2.529 1.754 -0.308 1.00 0.29 H new ATOM 0 HD2 ARG A 133 -2.247 4.129 -0.754 1.00 1.03 H new ATOM 0 HD3 ARG A 133 -1.688 3.206 -2.135 1.00 1.03 H new ATOM 0 HE ARG A 133 -4.387 3.819 -2.664 1.00 1.74 H new ATOM 0 HH11 ARG A 133 -1.391 5.581 -2.023 1.00 3.04 H new ATOM 0 HH12 ARG A 133 -1.842 6.951 -3.043 1.00 3.04 H new ATOM 0 HH21 ARG A 133 -4.949 5.576 -3.990 1.00 3.48 H new ATOM 0 HH22 ARG A 133 -3.848 6.948 -4.152 1.00 3.48 H new ATOM 250 N ALA A 134 -4.206 -1.693 -3.177 1.00 0.41 N ATOM 251 CA ALA A 134 -4.639 -2.594 -4.231 1.00 0.49 C ATOM 252 C ALA A 134 -5.680 -3.576 -3.710 1.00 0.60 C ATOM 253 O ALA A 134 -6.555 -4.026 -4.453 1.00 0.80 O ATOM 254 CB ALA A 134 -3.447 -3.338 -4.800 1.00 0.47 C ATOM 0 H ALA A 134 -3.253 -1.856 -2.851 1.00 0.41 H new ATOM 0 HA ALA A 134 -5.098 -2.004 -5.024 1.00 0.49 H new ATOM 0 HB1 ALA A 134 -3.781 -4.011 -5.589 1.00 0.47 H new ATOM 0 HB2 ALA A 134 -2.734 -2.623 -5.210 1.00 0.47 H new ATOM 0 HB3 ALA A 134 -2.968 -3.916 -4.010 1.00 0.47 H new ATOM 260 N ARG A 135 -5.581 -3.899 -2.426 1.00 0.53 N ATOM 261 CA ARG A 135 -6.519 -4.796 -1.786 1.00 0.63 C ATOM 262 C ARG A 135 -7.896 -4.162 -1.694 1.00 0.85 C ATOM 263 O ARG A 135 -8.046 -2.939 -1.770 1.00 0.93 O ATOM 264 CB ARG A 135 -6.021 -5.169 -0.392 1.00 0.61 C ATOM 265 CG ARG A 135 -4.818 -6.085 -0.413 1.00 0.73 C ATOM 266 CD ARG A 135 -4.302 -6.364 0.986 1.00 1.15 C ATOM 267 NE ARG A 135 -3.010 -7.043 0.959 1.00 1.91 N ATOM 268 CZ ARG A 135 -2.602 -7.922 1.869 1.00 2.55 C ATOM 269 NH1 ARG A 135 -3.399 -8.270 2.872 1.00 2.67 N ATOM 270 NH2 ARG A 135 -1.389 -8.457 1.772 1.00 3.53 N ATOM 0 H ARG A 135 -4.851 -3.546 -1.807 1.00 0.53 H new ATOM 0 HA ARG A 135 -6.596 -5.699 -2.391 1.00 0.63 H new ATOM 0 HB2 ARG A 135 -5.767 -4.259 0.151 1.00 0.61 H new ATOM 0 HB3 ARG A 135 -6.828 -5.653 0.157 1.00 0.61 H new ATOM 0 HG2 ARG A 135 -5.084 -7.025 -0.897 1.00 0.73 H new ATOM 0 HG3 ARG A 135 -4.026 -5.632 -1.010 1.00 0.73 H new ATOM 0 HD2 ARG A 135 -4.209 -5.426 1.533 1.00 1.15 H new ATOM 0 HD3 ARG A 135 -5.024 -6.977 1.525 1.00 1.15 H new ATOM 0 HE ARG A 135 -2.377 -6.828 0.189 1.00 1.91 H new ATOM 0 HH11 ARG A 135 -4.331 -7.862 2.948 1.00 2.67 H new ATOM 0 HH12 ARG A 135 -3.079 -8.945 3.567 1.00 2.67 H new ATOM 0 HH21 ARG A 135 -0.775 -8.193 1.001 1.00 3.53 H new ATOM 0 HH22 ARG A 135 -1.072 -9.132 2.468 1.00 3.53 H new ATOM 284 N PRO A 136 -8.916 -5.002 -1.525 1.00 1.05 N ATOM 285 CA PRO A 136 -10.294 -4.562 -1.424 1.00 1.38 C ATOM 286 C PRO A 136 -10.609 -4.075 -0.019 1.00 1.44 C ATOM 287 O PRO A 136 -10.503 -4.826 0.951 1.00 1.36 O ATOM 288 CB PRO A 136 -11.093 -5.821 -1.764 1.00 1.53 C ATOM 289 CG PRO A 136 -10.199 -6.975 -1.429 1.00 1.32 C ATOM 290 CD PRO A 136 -8.782 -6.455 -1.384 1.00 1.05 C ATOM 0 HA PRO A 136 -10.523 -3.724 -2.082 1.00 1.38 H new ATOM 0 HB2 PRO A 136 -12.018 -5.864 -1.190 1.00 1.53 H new ATOM 0 HB3 PRO A 136 -11.371 -5.835 -2.818 1.00 1.53 H new ATOM 0 HG2 PRO A 136 -10.478 -7.410 -0.469 1.00 1.32 H new ATOM 0 HG3 PRO A 136 -10.294 -7.763 -2.176 1.00 1.32 H new ATOM 0 HD2 PRO A 136 -8.293 -6.719 -0.446 1.00 1.05 H new ATOM 0 HD3 PRO A 136 -8.179 -6.877 -2.188 1.00 1.05 H new ATOM 298 N LYS A 137 -10.982 -2.814 0.090 1.00 1.71 N ATOM 299 CA LYS A 137 -11.240 -2.202 1.382 1.00 1.92 C ATOM 300 C LYS A 137 -12.482 -1.328 1.322 1.00 2.33 C ATOM 301 O LYS A 137 -12.684 -0.597 0.352 1.00 2.38 O ATOM 302 CB LYS A 137 -10.046 -1.347 1.816 1.00 1.82 C ATOM 303 CG LYS A 137 -8.798 -2.140 2.167 1.00 1.55 C ATOM 304 CD LYS A 137 -7.649 -1.208 2.515 1.00 2.12 C ATOM 305 CE LYS A 137 -6.478 -1.955 3.130 1.00 2.57 C ATOM 306 NZ LYS A 137 -6.846 -2.598 4.420 1.00 2.91 N ATOM 0 H LYS A 137 -11.114 -2.189 -0.705 1.00 1.71 H new ATOM 0 HA LYS A 137 -11.397 -3.001 2.106 1.00 1.92 H new ATOM 0 HB2 LYS A 137 -9.804 -0.649 1.014 1.00 1.82 H new ATOM 0 HB3 LYS A 137 -10.337 -0.751 2.681 1.00 1.82 H new ATOM 0 HG2 LYS A 137 -9.005 -2.800 3.009 1.00 1.55 H new ATOM 0 HG3 LYS A 137 -8.516 -2.775 1.327 1.00 1.55 H new ATOM 0 HD2 LYS A 137 -7.317 -0.690 1.615 1.00 2.12 H new ATOM 0 HD3 LYS A 137 -7.999 -0.445 3.211 1.00 2.12 H new ATOM 0 HE2 LYS A 137 -6.126 -2.715 2.433 1.00 2.57 H new ATOM 0 HE3 LYS A 137 -5.651 -1.264 3.292 1.00 2.57 H new ATOM 0 HZ1 LYS A 137 -5.983 -2.814 4.959 1.00 2.91 H new ATOM 0 HZ2 LYS A 137 -7.446 -1.952 4.971 1.00 2.91 H new ATOM 0 HZ3 LYS A 137 -7.367 -3.479 4.233 1.00 2.91 H new ATOM 320 N PRO A 138 -13.330 -1.384 2.361 1.00 2.68 N ATOM 321 CA PRO A 138 -14.481 -0.488 2.492 1.00 3.13 C ATOM 322 C PRO A 138 -14.042 0.894 2.963 1.00 3.34 C ATOM 323 O PRO A 138 -14.608 1.473 3.893 1.00 3.73 O ATOM 324 CB PRO A 138 -15.340 -1.177 3.549 1.00 3.41 C ATOM 325 CG PRO A 138 -14.366 -1.919 4.397 1.00 3.26 C ATOM 326 CD PRO A 138 -13.239 -2.332 3.486 1.00 2.74 C ATOM 0 HA PRO A 138 -15.008 -0.326 1.552 1.00 3.13 H new ATOM 0 HB2 PRO A 138 -15.905 -0.452 4.135 1.00 3.41 H new ATOM 0 HB3 PRO A 138 -16.064 -1.852 3.093 1.00 3.41 H new ATOM 0 HG2 PRO A 138 -13.999 -1.290 5.208 1.00 3.26 H new ATOM 0 HG3 PRO A 138 -14.834 -2.790 4.855 1.00 3.26 H new ATOM 0 HD2 PRO A 138 -12.274 -2.265 3.988 1.00 2.74 H new ATOM 0 HD3 PRO A 138 -13.353 -3.363 3.151 1.00 2.74 H new ATOM 334 N ASP A 139 -13.022 1.410 2.302 1.00 3.13 N ATOM 335 CA ASP A 139 -12.372 2.644 2.713 1.00 3.36 C ATOM 336 C ASP A 139 -12.420 3.661 1.583 1.00 3.32 C ATOM 337 O ASP A 139 -11.920 4.776 1.699 1.00 3.52 O ATOM 338 CB ASP A 139 -10.923 2.339 3.118 1.00 3.55 C ATOM 339 CG ASP A 139 -10.188 3.532 3.698 1.00 3.73 C ATOM 340 OD1 ASP A 139 -10.456 3.889 4.865 1.00 4.05 O ATOM 341 OD2 ASP A 139 -9.363 4.136 2.979 1.00 4.05 O ATOM 0 H ASP A 139 -12.620 0.987 1.465 1.00 3.13 H new ATOM 0 HA ASP A 139 -12.895 3.070 3.569 1.00 3.36 H new ATOM 0 HB2 ASP A 139 -10.922 1.532 3.850 1.00 3.55 H new ATOM 0 HB3 ASP A 139 -10.379 1.978 2.245 1.00 3.55 H new ATOM 346 N GLU A 140 -13.068 3.275 0.502 1.00 3.64 N ATOM 347 CA GLU A 140 -13.156 4.117 -0.684 1.00 4.17 C ATOM 348 C GLU A 140 -14.476 4.878 -0.685 1.00 4.51 C ATOM 349 O GLU A 140 -15.284 4.756 -1.605 1.00 5.18 O ATOM 350 CB GLU A 140 -13.032 3.268 -1.950 1.00 4.94 C ATOM 351 CG GLU A 140 -11.760 2.440 -1.999 1.00 5.46 C ATOM 352 CD GLU A 140 -11.642 1.631 -3.272 1.00 5.86 C ATOM 353 OE1 GLU A 140 -12.309 0.585 -3.380 1.00 5.95 O ATOM 354 OE2 GLU A 140 -10.864 2.030 -4.165 1.00 6.40 O ATOM 0 H GLU A 140 -13.546 2.378 0.416 1.00 3.64 H new ATOM 0 HA GLU A 140 -12.335 4.834 -0.668 1.00 4.17 H new ATOM 0 HB2 GLU A 140 -13.893 2.603 -2.018 1.00 4.94 H new ATOM 0 HB3 GLU A 140 -13.065 3.922 -2.822 1.00 4.94 H new ATOM 0 HG2 GLU A 140 -10.897 3.100 -1.911 1.00 5.46 H new ATOM 0 HG3 GLU A 140 -11.735 1.767 -1.142 1.00 5.46 H new ATOM 361 N ARG A 141 -14.685 5.667 0.356 1.00 4.44 N ATOM 362 CA ARG A 141 -15.934 6.398 0.523 1.00 5.18 C ATOM 363 C ARG A 141 -15.815 7.820 -0.009 1.00 5.93 C ATOM 364 O ARG A 141 -16.774 8.591 0.039 1.00 6.44 O ATOM 365 CB ARG A 141 -16.342 6.428 1.994 1.00 5.74 C ATOM 366 CG ARG A 141 -16.682 5.064 2.568 1.00 6.01 C ATOM 367 CD ARG A 141 -17.102 5.171 4.025 1.00 6.78 C ATOM 368 NE ARG A 141 -18.225 6.091 4.201 1.00 7.19 N ATOM 369 CZ ARG A 141 -18.627 6.559 5.382 1.00 8.07 C ATOM 370 NH1 ARG A 141 -18.005 6.187 6.494 1.00 8.61 N ATOM 371 NH2 ARG A 141 -19.649 7.405 5.447 1.00 8.64 N ATOM 0 H ARG A 141 -14.005 5.819 1.101 1.00 4.44 H new ATOM 0 HA ARG A 141 -16.702 5.879 -0.051 1.00 5.18 H new ATOM 0 HB2 ARG A 141 -15.531 6.864 2.577 1.00 5.74 H new ATOM 0 HB3 ARG A 141 -17.205 7.084 2.108 1.00 5.74 H new ATOM 0 HG2 ARG A 141 -17.486 4.612 1.987 1.00 6.01 H new ATOM 0 HG3 ARG A 141 -15.818 4.405 2.483 1.00 6.01 H new ATOM 0 HD2 ARG A 141 -17.379 4.184 4.397 1.00 6.78 H new ATOM 0 HD3 ARG A 141 -16.256 5.511 4.623 1.00 6.78 H new ATOM 0 HE ARG A 141 -18.732 6.393 3.369 1.00 7.19 H new ATOM 0 HH11 ARG A 141 -17.217 5.541 6.446 1.00 8.61 H new ATOM 0 HH12 ARG A 141 -18.315 6.547 7.397 1.00 8.61 H new ATOM 0 HH21 ARG A 141 -20.125 7.696 4.593 1.00 8.64 H new ATOM 0 HH22 ARG A 141 -19.957 7.764 6.351 1.00 8.64 H new ATOM 385 N ALA A 142 -14.637 8.166 -0.501 1.00 6.32 N ATOM 386 CA ALA A 142 -14.400 9.486 -1.061 1.00 7.28 C ATOM 387 C ALA A 142 -13.731 9.366 -2.420 1.00 7.83 C ATOM 388 O ALA A 142 -14.450 9.378 -3.439 1.00 8.05 O ATOM 389 CB ALA A 142 -13.549 10.324 -0.116 1.00 7.79 C ATOM 390 OXT ALA A 142 -12.489 9.225 -2.465 1.00 8.28 O ATOM 0 H ALA A 142 -13.826 7.548 -0.524 1.00 6.32 H new ATOM 0 HA ALA A 142 -15.359 9.987 -1.189 1.00 7.28 H new ATOM 0 HB1 ALA A 142 -13.382 11.309 -0.553 1.00 7.79 H new ATOM 0 HB2 ALA A 142 -14.065 10.433 0.838 1.00 7.79 H new ATOM 0 HB3 ALA A 142 -12.590 9.831 0.044 1.00 7.79 H new TER 396 ALA A 142