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 K(o=0,f=-0.75) USER MOD Single : A 137 LYS NZ :NH3+ 140:sc= 0.498 (180deg=0.0114) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 119 15.057 4.343 -0.743 1.00 1.83 C HETATM 2 O ACE A 119 13.902 4.236 -1.158 1.00 2.58 O HETATM 3 CH3 ACE A 119 15.697 5.698 -0.590 1.00 2.30 C HETATM 0 H1 ACE A 119 15.978 5.852 0.452 1.00 2.30 H new HETATM 0 H2 ACE A 119 16.587 5.753 -1.217 1.00 2.30 H new HETATM 0 H3 ACE A 119 14.990 6.470 -0.894 1.00 2.30 H new ATOM 7 N SER A 120 15.804 3.299 -0.416 1.00 0.79 N ATOM 8 CA SER A 120 15.297 1.941 -0.531 1.00 0.48 C ATOM 9 C SER A 120 14.159 1.697 0.449 1.00 0.38 C ATOM 10 O SER A 120 13.136 1.121 0.093 1.00 0.44 O ATOM 11 CB SER A 120 16.427 0.941 -0.306 1.00 0.83 C ATOM 12 OG SER A 120 17.506 1.193 -1.193 1.00 1.27 O ATOM 0 H SER A 120 16.761 3.366 -0.070 1.00 0.79 H new ATOM 0 HA SER A 120 14.902 1.804 -1.538 1.00 0.48 H new ATOM 0 HB2 SER A 120 16.775 1.005 0.725 1.00 0.83 H new ATOM 0 HB3 SER A 120 16.057 -0.073 -0.455 1.00 0.83 H new ATOM 0 HG SER A 120 18.221 0.542 -1.032 1.00 1.27 H new ATOM 18 N ARG A 121 14.326 2.169 1.672 1.00 0.38 N ATOM 19 CA ARG A 121 13.289 2.027 2.691 1.00 0.33 C ATOM 20 C ARG A 121 12.027 2.785 2.288 1.00 0.25 C ATOM 21 O ARG A 121 10.936 2.493 2.774 1.00 0.26 O ATOM 22 CB ARG A 121 13.783 2.534 4.046 1.00 0.41 C ATOM 23 CG ARG A 121 14.938 1.736 4.627 1.00 1.22 C ATOM 24 CD ARG A 121 14.544 0.296 4.921 1.00 2.04 C ATOM 25 NE ARG A 121 15.600 -0.417 5.640 1.00 3.05 N ATOM 26 CZ ARG A 121 15.748 -1.744 5.641 1.00 3.89 C ATOM 27 NH1 ARG A 121 14.946 -2.514 4.917 1.00 3.88 N ATOM 28 NH2 ARG A 121 16.720 -2.299 6.355 1.00 4.83 N ATOM 0 H ARG A 121 15.166 2.654 1.988 1.00 0.38 H new ATOM 0 HA ARG A 121 13.053 0.966 2.777 1.00 0.33 H new ATOM 0 HB2 ARG A 121 14.091 3.574 3.942 1.00 0.41 H new ATOM 0 HB3 ARG A 121 12.953 2.517 4.752 1.00 0.41 H new ATOM 0 HG2 ARG A 121 15.775 1.748 3.928 1.00 1.22 H new ATOM 0 HG3 ARG A 121 15.283 2.212 5.545 1.00 1.22 H new ATOM 0 HD2 ARG A 121 13.628 0.283 5.512 1.00 2.04 H new ATOM 0 HD3 ARG A 121 14.328 -0.220 3.986 1.00 2.04 H new ATOM 0 HE ARG A 121 16.268 0.137 6.176 1.00 3.05 H new ATOM 0 HH11 ARG A 121 14.208 -2.093 4.353 1.00 3.88 H new ATOM 0 HH12 ARG A 121 15.068 -3.527 4.925 1.00 3.88 H new ATOM 0 HH21 ARG A 121 17.351 -1.712 6.901 1.00 4.83 H new ATOM 0 HH22 ARG A 121 16.836 -3.312 6.358 1.00 4.83 H new ATOM 42 N GLN A 122 12.178 3.752 1.386 1.00 0.25 N ATOM 43 CA GLN A 122 11.040 4.526 0.917 1.00 0.22 C ATOM 44 C GLN A 122 10.149 3.662 0.034 1.00 0.13 C ATOM 45 O GLN A 122 8.957 3.536 0.288 1.00 0.11 O ATOM 46 CB GLN A 122 11.492 5.771 0.155 1.00 0.28 C ATOM 47 CG GLN A 122 10.332 6.621 -0.343 1.00 0.33 C ATOM 48 CD GLN A 122 10.786 7.815 -1.149 1.00 1.07 C ATOM 49 OE1 GLN A 122 11.833 7.782 -1.794 1.00 2.08 O ATOM 50 NE2 GLN A 122 9.995 8.869 -1.136 1.00 1.48 N ATOM 0 H GLN A 122 13.072 4.014 0.970 1.00 0.25 H new ATOM 0 HA GLN A 122 10.472 4.854 1.787 1.00 0.22 H new ATOM 0 HB2 GLN A 122 12.126 6.376 0.803 1.00 0.28 H new ATOM 0 HB3 GLN A 122 12.103 5.467 -0.695 1.00 0.28 H new ATOM 0 HG2 GLN A 122 9.672 6.005 -0.954 1.00 0.33 H new ATOM 0 HG3 GLN A 122 9.747 6.965 0.510 1.00 0.33 H new ATOM 0 HE21 GLN A 122 9.135 8.855 -0.587 1.00 1.48 H new ATOM 0 HE22 GLN A 122 10.242 9.699 -1.675 1.00 1.48 H new ATOM 59 N VAL A 123 10.728 3.049 -0.994 1.00 0.12 N ATOM 60 CA VAL A 123 9.960 2.167 -1.864 1.00 0.08 C ATOM 61 C VAL A 123 9.442 0.967 -1.073 1.00 0.05 C ATOM 62 O VAL A 123 8.364 0.451 -1.350 1.00 0.05 O ATOM 63 CB VAL A 123 10.775 1.693 -3.095 1.00 0.13 C ATOM 64 CG1 VAL A 123 12.055 0.986 -2.684 1.00 0.16 C ATOM 65 CG2 VAL A 123 9.930 0.787 -3.974 1.00 0.14 C ATOM 0 H VAL A 123 11.713 3.145 -1.242 1.00 0.12 H new ATOM 0 HA VAL A 123 9.116 2.742 -2.244 1.00 0.08 H new ATOM 0 HB VAL A 123 11.055 2.579 -3.664 1.00 0.13 H new ATOM 0 HG11 VAL A 123 12.598 0.669 -3.575 1.00 0.16 H new ATOM 0 HG12 VAL A 123 12.677 1.667 -2.103 1.00 0.16 H new ATOM 0 HG13 VAL A 123 11.810 0.113 -2.079 1.00 0.16 H new ATOM 0 HG21 VAL A 123 10.517 0.463 -4.833 1.00 0.14 H new ATOM 0 HG22 VAL A 123 9.615 -0.085 -3.401 1.00 0.14 H new ATOM 0 HG23 VAL A 123 9.051 1.332 -4.319 1.00 0.14 H new ATOM 75 N GLU A 124 10.208 0.554 -0.072 1.00 0.07 N ATOM 76 CA GLU A 124 9.802 -0.517 0.833 1.00 0.08 C ATOM 77 C GLU A 124 8.495 -0.188 1.547 1.00 0.05 C ATOM 78 O GLU A 124 7.673 -1.069 1.790 1.00 0.09 O ATOM 79 CB GLU A 124 10.898 -0.789 1.860 1.00 0.14 C ATOM 80 CG GLU A 124 12.110 -1.475 1.265 1.00 1.00 C ATOM 81 CD GLU A 124 13.108 -1.914 2.314 1.00 1.33 C ATOM 82 OE1 GLU A 124 12.747 -2.745 3.174 1.00 1.43 O ATOM 83 OE2 GLU A 124 14.262 -1.440 2.282 1.00 2.28 O ATOM 0 H GLU A 124 11.125 0.949 0.136 1.00 0.07 H new ATOM 0 HA GLU A 124 9.641 -1.410 0.230 1.00 0.08 H new ATOM 0 HB2 GLU A 124 11.206 0.154 2.312 1.00 0.14 H new ATOM 0 HB3 GLU A 124 10.493 -1.409 2.660 1.00 0.14 H new ATOM 0 HG2 GLU A 124 11.786 -2.344 0.692 1.00 1.00 H new ATOM 0 HG3 GLU A 124 12.599 -0.797 0.566 1.00 1.00 H new ATOM 90 N LEU A 125 8.298 1.074 1.884 1.00 0.03 N ATOM 91 CA LEU A 125 7.067 1.478 2.551 1.00 0.05 C ATOM 92 C LEU A 125 5.982 1.813 1.525 1.00 0.05 C ATOM 93 O LEU A 125 4.797 1.681 1.798 1.00 0.09 O ATOM 94 CB LEU A 125 7.317 2.656 3.509 1.00 0.07 C ATOM 95 CG LEU A 125 7.559 4.021 2.857 1.00 0.06 C ATOM 96 CD1 LEU A 125 6.245 4.757 2.644 1.00 0.13 C ATOM 97 CD2 LEU A 125 8.504 4.855 3.706 1.00 0.09 C ATOM 0 H LEU A 125 8.962 1.829 1.711 1.00 0.03 H new ATOM 0 HA LEU A 125 6.713 0.639 3.151 1.00 0.05 H new ATOM 0 HB2 LEU A 125 6.459 2.743 4.176 1.00 0.07 H new ATOM 0 HB3 LEU A 125 8.180 2.415 4.129 1.00 0.07 H new ATOM 0 HG LEU A 125 8.020 3.858 1.883 1.00 0.06 H new ATOM 0 HD11 LEU A 125 6.441 5.724 2.180 1.00 0.13 H new ATOM 0 HD12 LEU A 125 5.599 4.167 1.994 1.00 0.13 H new ATOM 0 HD13 LEU A 125 5.753 4.909 3.605 1.00 0.13 H new ATOM 0 HD21 LEU A 125 8.665 5.821 3.228 1.00 0.09 H new ATOM 0 HD22 LEU A 125 8.068 5.006 4.694 1.00 0.09 H new ATOM 0 HD23 LEU A 125 9.457 4.336 3.806 1.00 0.09 H new ATOM 109 N GLU A 126 6.392 2.235 0.342 1.00 0.04 N ATOM 110 CA GLU A 126 5.446 2.558 -0.722 1.00 0.05 C ATOM 111 C GLU A 126 4.845 1.296 -1.308 1.00 0.04 C ATOM 112 O GLU A 126 3.646 1.225 -1.583 1.00 0.05 O ATOM 113 CB GLU A 126 6.152 3.342 -1.814 1.00 0.06 C ATOM 114 CG GLU A 126 6.649 4.689 -1.347 1.00 0.13 C ATOM 115 CD GLU A 126 5.634 5.793 -1.543 1.00 0.47 C ATOM 116 OE1 GLU A 126 5.479 6.281 -2.680 1.00 0.81 O ATOM 117 OE2 GLU A 126 4.967 6.163 -0.557 1.00 0.74 O ATOM 0 H GLU A 126 7.372 2.363 0.090 1.00 0.04 H new ATOM 0 HA GLU A 126 4.642 3.161 -0.299 1.00 0.05 H new ATOM 0 HB2 GLU A 126 6.995 2.759 -2.185 1.00 0.06 H new ATOM 0 HB3 GLU A 126 5.469 3.483 -2.651 1.00 0.06 H new ATOM 0 HG2 GLU A 126 6.911 4.627 -0.291 1.00 0.13 H new ATOM 0 HG3 GLU A 126 7.561 4.941 -1.888 1.00 0.13 H new ATOM 124 N ARG A 127 5.699 0.304 -1.493 1.00 0.03 N ATOM 125 CA ARG A 127 5.288 -0.986 -2.032 1.00 0.04 C ATOM 126 C ARG A 127 4.194 -1.603 -1.164 1.00 0.03 C ATOM 127 O ARG A 127 3.218 -2.149 -1.679 1.00 0.05 O ATOM 128 CB ARG A 127 6.488 -1.940 -2.125 1.00 0.04 C ATOM 129 CG ARG A 127 7.031 -2.365 -0.772 1.00 0.06 C ATOM 130 CD ARG A 127 8.166 -3.362 -0.898 1.00 0.12 C ATOM 131 NE ARG A 127 8.707 -3.721 0.411 1.00 1.21 N ATOM 132 CZ ARG A 127 9.888 -4.303 0.602 1.00 1.61 C ATOM 133 NH1 ARG A 127 10.649 -4.634 -0.433 1.00 1.38 N ATOM 134 NH2 ARG A 127 10.307 -4.556 1.835 1.00 2.65 N ATOM 0 H ARG A 127 6.694 0.367 -1.276 1.00 0.03 H new ATOM 0 HA ARG A 127 4.892 -0.826 -3.035 1.00 0.04 H new ATOM 0 HB2 ARG A 127 6.194 -2.828 -2.684 1.00 0.04 H new ATOM 0 HB3 ARG A 127 7.284 -1.456 -2.691 1.00 0.04 H new ATOM 0 HG2 ARG A 127 7.380 -1.486 -0.230 1.00 0.06 H new ATOM 0 HG3 ARG A 127 6.227 -2.805 -0.182 1.00 0.06 H new ATOM 0 HD2 ARG A 127 7.810 -4.259 -1.405 1.00 0.12 H new ATOM 0 HD3 ARG A 127 8.957 -2.939 -1.517 1.00 0.12 H new ATOM 0 HE ARG A 127 8.141 -3.511 1.233 1.00 1.21 H new ATOM 0 HH11 ARG A 127 10.330 -4.443 -1.383 1.00 1.38 H new ATOM 0 HH12 ARG A 127 11.553 -5.080 -0.279 1.00 1.38 H new ATOM 0 HH21 ARG A 127 9.724 -4.304 2.633 1.00 2.65 H new ATOM 0 HH22 ARG A 127 11.212 -5.002 1.985 1.00 2.65 H new ATOM 148 N GLU A 128 4.349 -1.494 0.153 1.00 0.03 N ATOM 149 CA GLU A 128 3.372 -2.037 1.074 1.00 0.03 C ATOM 150 C GLU A 128 2.113 -1.186 1.077 1.00 0.04 C ATOM 151 O GLU A 128 1.010 -1.725 1.073 1.00 0.07 O ATOM 152 CB GLU A 128 3.961 -2.171 2.480 1.00 0.07 C ATOM 153 CG GLU A 128 4.588 -0.904 3.016 1.00 0.09 C ATOM 154 CD GLU A 128 5.217 -1.090 4.378 1.00 0.24 C ATOM 155 OE1 GLU A 128 6.225 -1.819 4.480 1.00 0.39 O ATOM 156 OE2 GLU A 128 4.698 -0.516 5.360 1.00 0.42 O ATOM 0 H GLU A 128 5.143 -1.034 0.599 1.00 0.03 H new ATOM 0 HA GLU A 128 3.099 -3.037 0.738 1.00 0.03 H new ATOM 0 HB2 GLU A 128 3.173 -2.489 3.162 1.00 0.07 H new ATOM 0 HB3 GLU A 128 4.713 -2.960 2.472 1.00 0.07 H new ATOM 0 HG2 GLU A 128 5.347 -0.555 2.315 1.00 0.09 H new ATOM 0 HG3 GLU A 128 3.828 -0.125 3.076 1.00 0.09 H new ATOM 163 N LEU A 129 2.276 0.141 1.053 1.00 0.03 N ATOM 164 CA LEU A 129 1.136 1.048 0.929 1.00 0.05 C ATOM 165 C LEU A 129 0.259 0.629 -0.242 1.00 0.06 C ATOM 166 O LEU A 129 -0.931 0.365 -0.077 1.00 0.09 O ATOM 167 CB LEU A 129 1.603 2.489 0.714 1.00 0.06 C ATOM 168 CG LEU A 129 2.360 3.122 1.879 1.00 0.09 C ATOM 169 CD1 LEU A 129 2.898 4.481 1.473 1.00 0.11 C ATOM 170 CD2 LEU A 129 1.464 3.242 3.102 1.00 0.14 C ATOM 0 H LEU A 129 3.181 0.606 1.118 1.00 0.03 H new ATOM 0 HA LEU A 129 0.565 0.996 1.856 1.00 0.05 H new ATOM 0 HB2 LEU A 129 2.243 2.516 -0.168 1.00 0.06 H new ATOM 0 HB3 LEU A 129 0.731 3.105 0.494 1.00 0.06 H new ATOM 0 HG LEU A 129 3.200 2.478 2.140 1.00 0.09 H new ATOM 0 HD11 LEU A 129 3.436 4.924 2.311 1.00 0.11 H new ATOM 0 HD12 LEU A 129 3.575 4.366 0.627 1.00 0.11 H new ATOM 0 HD13 LEU A 129 2.070 5.130 1.190 1.00 0.11 H new ATOM 0 HD21 LEU A 129 2.024 3.696 3.920 1.00 0.14 H new ATOM 0 HD22 LEU A 129 0.603 3.865 2.862 1.00 0.14 H new ATOM 0 HD23 LEU A 129 1.123 2.251 3.402 1.00 0.14 H new ATOM 182 N ALA A 130 0.876 0.530 -1.413 1.00 0.07 N ATOM 183 CA ALA A 130 0.179 0.152 -2.635 1.00 0.11 C ATOM 184 C ALA A 130 -0.447 -1.235 -2.517 1.00 0.14 C ATOM 185 O ALA A 130 -1.441 -1.534 -3.175 1.00 0.19 O ATOM 186 CB ALA A 130 1.142 0.196 -3.810 1.00 0.13 C ATOM 0 H ALA A 130 1.872 0.709 -1.542 1.00 0.07 H new ATOM 0 HA ALA A 130 -0.628 0.865 -2.800 1.00 0.11 H new ATOM 0 HB1 ALA A 130 0.617 -0.087 -4.722 1.00 0.13 H new ATOM 0 HB2 ALA A 130 1.538 1.206 -3.918 1.00 0.13 H new ATOM 0 HB3 ALA A 130 1.963 -0.499 -3.634 1.00 0.13 H new ATOM 192 N GLU A 131 0.127 -2.065 -1.658 1.00 0.14 N ATOM 193 CA GLU A 131 -0.328 -3.424 -1.473 1.00 0.18 C ATOM 194 C GLU A 131 -1.626 -3.443 -0.658 1.00 0.22 C ATOM 195 O GLU A 131 -2.573 -4.147 -1.007 1.00 0.26 O ATOM 196 CB GLU A 131 0.799 -4.221 -0.803 1.00 0.17 C ATOM 197 CG GLU A 131 0.360 -5.087 0.355 1.00 0.23 C ATOM 198 CD GLU A 131 -0.211 -6.420 -0.090 1.00 0.35 C ATOM 199 OE1 GLU A 131 0.406 -7.084 -0.950 1.00 0.55 O ATOM 200 OE2 GLU A 131 -1.286 -6.808 0.413 1.00 0.56 O ATOM 0 H GLU A 131 0.922 -1.809 -1.072 1.00 0.14 H new ATOM 0 HA GLU A 131 -0.559 -3.890 -2.431 1.00 0.18 H new ATOM 0 HB2 GLU A 131 1.273 -4.854 -1.553 1.00 0.17 H new ATOM 0 HB3 GLU A 131 1.558 -3.523 -0.449 1.00 0.17 H new ATOM 0 HG2 GLU A 131 1.210 -5.263 1.014 1.00 0.23 H new ATOM 0 HG3 GLU A 131 -0.390 -4.553 0.938 1.00 0.23 H new ATOM 207 N LEU A 132 -1.681 -2.647 0.411 1.00 0.21 N ATOM 208 CA LEU A 132 -2.898 -2.539 1.213 1.00 0.25 C ATOM 209 C LEU A 132 -3.977 -1.846 0.403 1.00 0.29 C ATOM 210 O LEU A 132 -5.153 -2.189 0.467 1.00 0.35 O ATOM 211 CB LEU A 132 -2.656 -1.741 2.487 1.00 0.25 C ATOM 212 CG LEU A 132 -1.412 -2.120 3.265 1.00 0.23 C ATOM 213 CD1 LEU A 132 -0.548 -0.894 3.406 1.00 0.19 C ATOM 214 CD2 LEU A 132 -1.773 -2.693 4.625 1.00 0.32 C ATOM 0 H LEU A 132 -0.904 -2.073 0.738 1.00 0.21 H new ATOM 0 HA LEU A 132 -3.209 -3.547 1.486 1.00 0.25 H new ATOM 0 HB2 LEU A 132 -2.594 -0.684 2.227 1.00 0.25 H new ATOM 0 HB3 LEU A 132 -3.522 -1.858 3.139 1.00 0.25 H new ATOM 0 HG LEU A 132 -0.865 -2.895 2.729 1.00 0.23 H new ATOM 0 HD11 LEU A 132 0.354 -1.147 3.964 1.00 0.19 H new ATOM 0 HD12 LEU A 132 -0.272 -0.528 2.417 1.00 0.19 H new ATOM 0 HD13 LEU A 132 -1.100 -0.120 3.939 1.00 0.19 H new ATOM 0 HD21 LEU A 132 -0.862 -2.957 5.162 1.00 0.32 H new ATOM 0 HD22 LEU A 132 -2.329 -1.950 5.197 1.00 0.32 H new ATOM 0 HD23 LEU A 132 -2.387 -3.584 4.493 1.00 0.32 H new ATOM 226 N ARG A 133 -3.552 -0.856 -0.356 1.00 0.28 N ATOM 227 CA ARG A 133 -4.431 -0.138 -1.255 1.00 0.34 C ATOM 228 C ARG A 133 -5.017 -1.079 -2.300 1.00 0.40 C ATOM 229 O ARG A 133 -6.110 -0.861 -2.809 1.00 0.47 O ATOM 230 CB ARG A 133 -3.645 0.975 -1.928 1.00 0.31 C ATOM 231 CG ARG A 133 -3.182 2.047 -0.966 1.00 0.29 C ATOM 232 CD ARG A 133 -2.455 3.174 -1.679 1.00 1.03 C ATOM 233 NE ARG A 133 -1.783 4.068 -0.736 1.00 1.74 N ATOM 234 CZ ARG A 133 -0.794 4.900 -1.066 1.00 2.61 C ATOM 235 NH1 ARG A 133 -0.362 4.961 -2.323 1.00 3.04 N ATOM 236 NH2 ARG A 133 -0.234 5.665 -0.137 1.00 3.48 N ATOM 0 H ARG A 133 -2.587 -0.527 -0.366 1.00 0.28 H new ATOM 0 HA ARG A 133 -5.258 0.288 -0.687 1.00 0.34 H new ATOM 0 HB2 ARG A 133 -2.777 0.546 -2.428 1.00 0.31 H new ATOM 0 HB3 ARG A 133 -4.264 1.432 -2.700 1.00 0.31 H new ATOM 0 HG2 ARG A 133 -4.042 2.451 -0.432 1.00 0.29 H new ATOM 0 HG3 ARG A 133 -2.522 1.604 -0.220 1.00 0.29 H new ATOM 0 HD2 ARG A 133 -1.722 2.755 -2.368 1.00 1.03 H new ATOM 0 HD3 ARG A 133 -3.166 3.744 -2.277 1.00 1.03 H new ATOM 0 HE ARG A 133 -2.091 4.054 0.236 1.00 1.74 H new ATOM 0 HH11 ARG A 133 -0.787 4.370 -3.038 1.00 3.04 H new ATOM 0 HH12 ARG A 133 0.394 5.598 -2.572 1.00 3.04 H new ATOM 0 HH21 ARG A 133 -0.560 5.616 0.828 1.00 3.48 H new ATOM 0 HH22 ARG A 133 0.522 6.302 -0.388 1.00 3.48 H new ATOM 250 N ALA A 134 -4.272 -2.131 -2.601 1.00 0.41 N ATOM 251 CA ALA A 134 -4.684 -3.120 -3.587 1.00 0.49 C ATOM 252 C ALA A 134 -5.606 -4.181 -2.986 1.00 0.60 C ATOM 253 O ALA A 134 -6.041 -5.095 -3.692 1.00 0.80 O ATOM 254 CB ALA A 134 -3.464 -3.783 -4.200 1.00 0.47 C ATOM 0 H ALA A 134 -3.367 -2.324 -2.171 1.00 0.41 H new ATOM 0 HA ALA A 134 -5.245 -2.596 -4.360 1.00 0.49 H new ATOM 0 HB1 ALA A 134 -3.782 -4.521 -4.936 1.00 0.47 H new ATOM 0 HB2 ALA A 134 -2.846 -3.029 -4.686 1.00 0.47 H new ATOM 0 HB3 ALA A 134 -2.886 -4.276 -3.418 1.00 0.47 H new ATOM 260 N ARG A 135 -5.888 -4.077 -1.687 1.00 0.53 N ATOM 261 CA ARG A 135 -6.810 -4.999 -1.035 1.00 0.63 C ATOM 262 C ARG A 135 -8.184 -4.958 -1.692 1.00 0.85 C ATOM 263 O ARG A 135 -8.579 -3.955 -2.294 1.00 0.93 O ATOM 264 CB ARG A 135 -6.947 -4.679 0.454 1.00 0.61 C ATOM 265 CG ARG A 135 -5.737 -5.078 1.281 1.00 0.73 C ATOM 266 CD ARG A 135 -5.884 -4.654 2.734 1.00 1.15 C ATOM 267 NE ARG A 135 -6.054 -3.208 2.872 1.00 1.91 N ATOM 268 CZ ARG A 135 -6.017 -2.559 4.034 1.00 2.55 C ATOM 269 NH1 ARG A 135 -5.802 -3.221 5.164 1.00 2.67 N ATOM 270 NH2 ARG A 135 -6.193 -1.245 4.063 1.00 3.53 N ATOM 0 H ARG A 135 -5.492 -3.367 -1.071 1.00 0.53 H new ATOM 0 HA ARG A 135 -6.396 -6.001 -1.145 1.00 0.63 H new ATOM 0 HB2 ARG A 135 -7.119 -3.609 0.572 1.00 0.61 H new ATOM 0 HB3 ARG A 135 -7.827 -5.188 0.846 1.00 0.61 H new ATOM 0 HG2 ARG A 135 -5.601 -6.158 1.229 1.00 0.73 H new ATOM 0 HG3 ARG A 135 -4.841 -4.623 0.858 1.00 0.73 H new ATOM 0 HD2 ARG A 135 -6.741 -5.163 3.174 1.00 1.15 H new ATOM 0 HD3 ARG A 135 -5.004 -4.970 3.294 1.00 1.15 H new ATOM 0 HE ARG A 135 -6.211 -2.662 2.025 1.00 1.91 H new ATOM 0 HH11 ARG A 135 -5.664 -4.231 5.145 1.00 2.67 H new ATOM 0 HH12 ARG A 135 -5.775 -2.719 6.052 1.00 2.67 H new ATOM 0 HH21 ARG A 135 -6.356 -0.733 3.196 1.00 3.53 H new ATOM 0 HH22 ARG A 135 -6.165 -0.746 4.952 1.00 3.53 H new ATOM 284 N PRO A 136 -8.930 -6.055 -1.560 1.00 1.05 N ATOM 285 CA PRO A 136 -10.239 -6.199 -2.175 1.00 1.38 C ATOM 286 C PRO A 136 -11.298 -5.425 -1.403 1.00 1.44 C ATOM 287 O PRO A 136 -11.558 -5.704 -0.229 1.00 1.36 O ATOM 288 CB PRO A 136 -10.499 -7.706 -2.117 1.00 1.53 C ATOM 289 CG PRO A 136 -9.640 -8.230 -1.007 1.00 1.32 C ATOM 290 CD PRO A 136 -8.547 -7.219 -0.759 1.00 1.05 C ATOM 0 HA PRO A 136 -10.276 -5.804 -3.190 1.00 1.38 H new ATOM 0 HB2 PRO A 136 -11.552 -7.913 -1.927 1.00 1.53 H new ATOM 0 HB3 PRO A 136 -10.246 -8.182 -3.064 1.00 1.53 H new ATOM 0 HG2 PRO A 136 -10.232 -8.383 -0.105 1.00 1.32 H new ATOM 0 HG3 PRO A 136 -9.214 -9.196 -1.276 1.00 1.32 H new ATOM 0 HD2 PRO A 136 -8.474 -6.966 0.299 1.00 1.05 H new ATOM 0 HD3 PRO A 136 -7.574 -7.605 -1.062 1.00 1.05 H new ATOM 298 N LYS A 137 -11.905 -4.454 -2.070 1.00 1.71 N ATOM 299 CA LYS A 137 -12.858 -3.556 -1.436 1.00 1.92 C ATOM 300 C LYS A 137 -13.896 -3.102 -2.455 1.00 2.33 C ATOM 301 O LYS A 137 -13.576 -2.938 -3.635 1.00 2.38 O ATOM 302 CB LYS A 137 -12.132 -2.332 -0.859 1.00 1.82 C ATOM 303 CG LYS A 137 -11.128 -2.668 0.235 1.00 1.55 C ATOM 304 CD LYS A 137 -10.210 -1.497 0.550 1.00 2.12 C ATOM 305 CE LYS A 137 -10.981 -0.289 1.052 1.00 2.57 C ATOM 306 NZ LYS A 137 -10.070 0.801 1.485 1.00 2.91 N ATOM 0 H LYS A 137 -11.752 -4.267 -3.061 1.00 1.71 H new ATOM 0 HA LYS A 137 -13.355 -4.088 -0.625 1.00 1.92 H new ATOM 0 HB2 LYS A 137 -11.614 -1.815 -1.667 1.00 1.82 H new ATOM 0 HB3 LYS A 137 -12.872 -1.639 -0.459 1.00 1.82 H new ATOM 0 HG2 LYS A 137 -11.662 -2.962 1.138 1.00 1.55 H new ATOM 0 HG3 LYS A 137 -10.529 -3.524 -0.074 1.00 1.55 H new ATOM 0 HD2 LYS A 137 -9.481 -1.800 1.302 1.00 2.12 H new ATOM 0 HD3 LYS A 137 -9.651 -1.224 -0.345 1.00 2.12 H new ATOM 0 HE2 LYS A 137 -11.638 0.077 0.263 1.00 2.57 H new ATOM 0 HE3 LYS A 137 -11.618 -0.584 1.886 1.00 2.57 H new ATOM 0 HZ1 LYS A 137 -10.457 1.718 1.183 1.00 2.91 H new ATOM 0 HZ2 LYS A 137 -9.980 0.787 2.521 1.00 2.91 H new ATOM 0 HZ3 LYS A 137 -9.133 0.662 1.055 1.00 2.91 H new ATOM 320 N PRO A 138 -15.148 -2.886 -2.026 1.00 2.68 N ATOM 321 CA PRO A 138 -16.227 -2.443 -2.910 1.00 3.13 C ATOM 322 C PRO A 138 -16.137 -0.951 -3.219 1.00 3.34 C ATOM 323 O PRO A 138 -17.120 -0.218 -3.096 1.00 3.73 O ATOM 324 CB PRO A 138 -17.510 -2.752 -2.120 1.00 3.41 C ATOM 325 CG PRO A 138 -17.069 -3.420 -0.854 1.00 3.26 C ATOM 326 CD PRO A 138 -15.624 -3.060 -0.655 1.00 2.74 C ATOM 0 HA PRO A 138 -16.187 -2.944 -3.877 1.00 3.13 H new ATOM 0 HB2 PRO A 138 -18.065 -1.839 -1.906 1.00 3.41 H new ATOM 0 HB3 PRO A 138 -18.173 -3.401 -2.692 1.00 3.41 H new ATOM 0 HG2 PRO A 138 -17.671 -3.084 -0.010 1.00 3.26 H new ATOM 0 HG3 PRO A 138 -17.192 -4.501 -0.924 1.00 3.26 H new ATOM 0 HD2 PRO A 138 -15.510 -2.149 -0.068 1.00 2.74 H new ATOM 0 HD3 PRO A 138 -15.078 -3.846 -0.133 1.00 2.74 H new ATOM 334 N ASP A 139 -14.947 -0.531 -3.633 1.00 3.13 N ATOM 335 CA ASP A 139 -14.651 0.869 -3.938 1.00 3.36 C ATOM 336 C ASP A 139 -14.952 1.762 -2.736 1.00 3.32 C ATOM 337 O ASP A 139 -15.996 2.412 -2.668 1.00 3.52 O ATOM 338 CB ASP A 139 -15.432 1.344 -5.168 1.00 3.55 C ATOM 339 CG ASP A 139 -15.023 2.737 -5.611 1.00 3.73 C ATOM 340 OD1 ASP A 139 -13.889 2.906 -6.113 1.00 4.05 O ATOM 341 OD2 ASP A 139 -15.830 3.676 -5.446 1.00 4.05 O ATOM 0 H ASP A 139 -14.152 -1.156 -3.768 1.00 3.13 H new ATOM 0 HA ASP A 139 -13.587 0.942 -4.164 1.00 3.36 H new ATOM 0 HB2 ASP A 139 -15.274 0.644 -5.988 1.00 3.55 H new ATOM 0 HB3 ASP A 139 -16.499 1.336 -4.943 1.00 3.55 H new ATOM 346 N GLU A 140 -14.033 1.779 -1.783 1.00 3.64 N ATOM 347 CA GLU A 140 -14.201 2.577 -0.580 1.00 4.17 C ATOM 348 C GLU A 140 -12.903 3.294 -0.237 1.00 4.51 C ATOM 349 O GLU A 140 -11.934 2.675 0.203 1.00 5.18 O ATOM 350 CB GLU A 140 -14.653 1.698 0.590 1.00 4.94 C ATOM 351 CG GLU A 140 -14.839 2.459 1.897 1.00 5.46 C ATOM 352 CD GLU A 140 -15.859 3.578 1.789 1.00 5.86 C ATOM 353 OE1 GLU A 140 -17.062 3.318 1.994 1.00 5.95 O ATOM 354 OE2 GLU A 140 -15.463 4.728 1.498 1.00 6.40 O ATOM 0 H GLU A 140 -13.163 1.249 -1.820 1.00 3.64 H new ATOM 0 HA GLU A 140 -14.973 3.324 -0.765 1.00 4.17 H new ATOM 0 HB2 GLU A 140 -15.593 1.214 0.326 1.00 4.94 H new ATOM 0 HB3 GLU A 140 -13.919 0.907 0.743 1.00 4.94 H new ATOM 0 HG2 GLU A 140 -15.152 1.763 2.675 1.00 5.46 H new ATOM 0 HG3 GLU A 140 -13.881 2.876 2.208 1.00 5.46 H new ATOM 361 N ARG A 141 -12.890 4.596 -0.456 1.00 4.44 N ATOM 362 CA ARG A 141 -11.730 5.414 -0.151 1.00 5.18 C ATOM 363 C ARG A 141 -11.896 6.047 1.232 1.00 5.93 C ATOM 364 O ARG A 141 -12.050 7.262 1.365 1.00 6.44 O ATOM 365 CB ARG A 141 -11.562 6.487 -1.237 1.00 5.74 C ATOM 366 CG ARG A 141 -10.304 7.327 -1.097 1.00 6.01 C ATOM 367 CD ARG A 141 -10.170 8.325 -2.239 1.00 6.78 C ATOM 368 NE ARG A 141 -11.287 9.272 -2.291 1.00 7.19 N ATOM 369 CZ ARG A 141 -11.635 9.955 -3.383 1.00 8.07 C ATOM 370 NH1 ARG A 141 -10.955 9.803 -4.513 1.00 8.61 N ATOM 371 NH2 ARG A 141 -12.664 10.791 -3.344 1.00 8.64 N ATOM 0 H ARG A 141 -13.677 5.114 -0.847 1.00 4.44 H new ATOM 0 HA ARG A 141 -10.832 4.796 -0.136 1.00 5.18 H new ATOM 0 HB2 ARG A 141 -11.554 6.001 -2.213 1.00 5.74 H new ATOM 0 HB3 ARG A 141 -12.429 7.147 -1.217 1.00 5.74 H new ATOM 0 HG2 ARG A 141 -10.325 7.860 -0.147 1.00 6.01 H new ATOM 0 HG3 ARG A 141 -9.430 6.675 -1.077 1.00 6.01 H new ATOM 0 HD2 ARG A 141 -9.236 8.876 -2.128 1.00 6.78 H new ATOM 0 HD3 ARG A 141 -10.111 7.785 -3.184 1.00 6.78 H new ATOM 0 HE ARG A 141 -11.831 9.418 -1.441 1.00 7.19 H new ATOM 0 HH11 ARG A 141 -10.163 9.162 -4.549 1.00 8.61 H new ATOM 0 HH12 ARG A 141 -11.225 10.327 -5.345 1.00 8.61 H new ATOM 0 HH21 ARG A 141 -13.190 10.912 -2.479 1.00 8.64 H new ATOM 0 HH22 ARG A 141 -12.929 11.313 -4.179 1.00 8.64 H new ATOM 385 N ALA A 142 -11.891 5.210 2.262 1.00 6.32 N ATOM 386 CA ALA A 142 -12.107 5.674 3.625 1.00 7.28 C ATOM 387 C ALA A 142 -10.912 5.346 4.505 1.00 7.83 C ATOM 388 O ALA A 142 -10.109 6.260 4.781 1.00 8.05 O ATOM 389 CB ALA A 142 -13.376 5.066 4.203 1.00 7.79 C ATOM 390 OXT ALA A 142 -10.772 4.173 4.910 1.00 8.28 O ATOM 0 H ALA A 142 -11.739 4.205 2.178 1.00 6.32 H new ATOM 0 HA ALA A 142 -12.223 6.757 3.599 1.00 7.28 H new ATOM 0 HB1 ALA A 142 -13.520 5.425 5.222 1.00 7.79 H new ATOM 0 HB2 ALA A 142 -14.230 5.357 3.592 1.00 7.79 H new ATOM 0 HB3 ALA A 142 -13.288 3.980 4.210 1.00 7.79 H new TER 396 ALA A 142