USER MOD reduce.3.24.130724 H: found=0, std=0, add=386, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 387 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 Single : A 94 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.51) USER MOD Single : A 97 LYS NZ :NH3+ -126:sc= -0.149 (180deg=-0.93) USER MOD Single : A 105 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 106 SER OG : rot 180:sc= 0 USER MOD Single : A 107 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 108 GLN : amide:sc= -0.122 X(o=-0.12,f=-0.61) USER MOD Single : A 114 LYS NZ :NH3+ -161:sc= -0.0539 (180deg=-0.356) USER MOD Single : A 121 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 124 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 125 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 128 SER OG : rot 180:sc= 0 USER MOD Single : A 132 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 133 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 20 N ASP A 89 9.588 8.949 1.564 1.00 0.00 N ATOM 21 CA ASP A 89 10.851 8.262 1.320 1.00 0.00 C ATOM 22 C ASP A 89 10.631 7.001 0.491 1.00 0.00 C ATOM 23 O ASP A 89 9.678 6.255 0.715 1.00 0.00 O ATOM 24 CB ASP A 89 11.525 7.903 2.645 1.00 0.00 C ATOM 25 CG ASP A 89 11.548 9.067 3.617 1.00 0.00 C ATOM 26 OD1 ASP A 89 12.443 9.929 3.489 1.00 0.00 O ATOM 27 OD2 ASP A 89 10.671 9.116 4.505 1.00 0.00 O ATOM 0 HA ASP A 89 11.501 8.935 0.761 1.00 0.00 H new ATOM 0 HB2 ASP A 89 11.000 7.063 3.101 1.00 0.00 H new ATOM 0 HB3 ASP A 89 12.546 7.574 2.452 1.00 0.00 H new ATOM 32 N VAL A 90 11.520 6.770 -0.471 1.00 0.00 N ATOM 33 CA VAL A 90 11.423 5.600 -1.336 1.00 0.00 C ATOM 34 C VAL A 90 11.521 4.310 -0.527 1.00 0.00 C ATOM 35 O VAL A 90 10.768 3.363 -0.756 1.00 0.00 O ATOM 36 CB VAL A 90 12.526 5.604 -2.411 1.00 0.00 C ATOM 37 CG1 VAL A 90 12.314 4.467 -3.398 1.00 0.00 C ATOM 38 CG2 VAL A 90 12.564 6.944 -3.128 1.00 0.00 C ATOM 0 H VAL A 90 12.315 7.377 -0.670 1.00 0.00 H new ATOM 0 HA VAL A 90 10.450 5.647 -1.825 1.00 0.00 H new ATOM 0 HB VAL A 90 13.488 5.452 -1.921 1.00 0.00 H new ATOM 0 HG11 VAL A 90 13.103 4.486 -4.150 1.00 0.00 H new ATOM 0 HG12 VAL A 90 12.341 3.515 -2.868 1.00 0.00 H new ATOM 0 HG13 VAL A 90 11.346 4.584 -3.885 1.00 0.00 H new ATOM 0 HG21 VAL A 90 13.349 6.930 -3.884 1.00 0.00 H new ATOM 0 HG22 VAL A 90 11.602 7.128 -3.607 1.00 0.00 H new ATOM 0 HG23 VAL A 90 12.768 7.736 -2.408 1.00 0.00 H new ATOM 48 N LEU A 91 12.454 4.281 0.418 1.00 0.00 N ATOM 49 CA LEU A 91 12.650 3.107 1.261 1.00 0.00 C ATOM 50 C LEU A 91 11.389 2.791 2.058 1.00 0.00 C ATOM 51 O LEU A 91 10.922 1.652 2.075 1.00 0.00 O ATOM 52 CB LEU A 91 13.827 3.330 2.213 1.00 0.00 C ATOM 53 CG LEU A 91 14.530 2.070 2.719 1.00 0.00 C ATOM 54 CD1 LEU A 91 15.983 2.367 3.052 1.00 0.00 C ATOM 55 CD2 LEU A 91 13.806 1.506 3.933 1.00 0.00 C ATOM 0 H LEU A 91 13.086 5.056 0.620 1.00 0.00 H new ATOM 0 HA LEU A 91 12.869 2.258 0.614 1.00 0.00 H new ATOM 0 HB2 LEU A 91 14.564 3.955 1.708 1.00 0.00 H new ATOM 0 HB3 LEU A 91 13.469 3.893 3.075 1.00 0.00 H new ATOM 0 HG LEU A 91 14.506 1.321 1.927 1.00 0.00 H new ATOM 0 HD11 LEU A 91 16.467 1.459 3.410 1.00 0.00 H new ATOM 0 HD12 LEU A 91 16.496 2.723 2.158 1.00 0.00 H new ATOM 0 HD13 LEU A 91 16.030 3.133 3.826 1.00 0.00 H new ATOM 0 HD21 LEU A 91 14.320 0.610 4.279 1.00 0.00 H new ATOM 0 HD22 LEU A 91 13.797 2.250 4.730 1.00 0.00 H new ATOM 0 HD23 LEU A 91 12.781 1.254 3.661 1.00 0.00 H new ATOM 67 N ARG A 92 10.840 3.808 2.715 1.00 0.00 N ATOM 68 CA ARG A 92 9.632 3.639 3.513 1.00 0.00 C ATOM 69 C ARG A 92 8.469 3.167 2.645 1.00 0.00 C ATOM 70 O ARG A 92 7.679 2.318 3.057 1.00 0.00 O ATOM 71 CB ARG A 92 9.265 4.952 4.206 1.00 0.00 C ATOM 72 CG ARG A 92 10.358 5.486 5.117 1.00 0.00 C ATOM 73 CD ARG A 92 10.126 5.080 6.564 1.00 0.00 C ATOM 74 NE ARG A 92 11.375 4.997 7.316 1.00 0.00 N ATOM 75 CZ ARG A 92 11.430 4.793 8.628 1.00 0.00 C ATOM 76 NH1 ARG A 92 10.313 4.651 9.328 1.00 0.00 N ATOM 77 NH2 ARG A 92 12.605 4.729 9.242 1.00 0.00 N ATOM 0 H ARG A 92 11.213 4.757 2.710 1.00 0.00 H new ATOM 0 HA ARG A 92 9.830 2.880 4.270 1.00 0.00 H new ATOM 0 HB2 ARG A 92 9.037 5.702 3.448 1.00 0.00 H new ATOM 0 HB3 ARG A 92 8.357 4.803 4.790 1.00 0.00 H new ATOM 0 HG2 ARG A 92 11.326 5.112 4.784 1.00 0.00 H new ATOM 0 HG3 ARG A 92 10.395 6.573 5.044 1.00 0.00 H new ATOM 0 HD2 ARG A 92 9.463 5.802 7.041 1.00 0.00 H new ATOM 0 HD3 ARG A 92 9.620 4.115 6.593 1.00 0.00 H new ATOM 0 HE ARG A 92 12.253 5.101 6.807 1.00 0.00 H new ATOM 0 HH11 ARG A 92 9.408 4.698 8.860 1.00 0.00 H new ATOM 0 HH12 ARG A 92 10.359 4.495 10.335 1.00 0.00 H new ATOM 0 HH21 ARG A 92 13.467 4.836 8.707 1.00 0.00 H new ATOM 0 HH22 ARG A 92 12.646 4.572 10.249 1.00 0.00 H new ATOM 91 N ALA A 93 8.371 3.724 1.443 1.00 0.00 N ATOM 92 CA ALA A 93 7.306 3.360 0.517 1.00 0.00 C ATOM 93 C ALA A 93 7.292 1.857 0.261 1.00 0.00 C ATOM 94 O ALA A 93 6.241 1.217 0.311 1.00 0.00 O ATOM 95 CB ALA A 93 7.462 4.119 -0.792 1.00 0.00 C ATOM 0 H ALA A 93 9.016 4.429 1.087 1.00 0.00 H new ATOM 0 HA ALA A 93 6.354 3.634 0.971 1.00 0.00 H new ATOM 0 HB1 ALA A 93 6.660 3.837 -1.474 1.00 0.00 H new ATOM 0 HB2 ALA A 93 7.414 5.191 -0.599 1.00 0.00 H new ATOM 0 HB3 ALA A 93 8.424 3.874 -1.242 1.00 0.00 H new ATOM 101 N LYS A 94 8.465 1.298 -0.015 1.00 0.00 N ATOM 102 CA LYS A 94 8.590 -0.131 -0.280 1.00 0.00 C ATOM 103 C LYS A 94 8.095 -0.949 0.908 1.00 0.00 C ATOM 104 O LYS A 94 7.225 -1.808 0.763 1.00 0.00 O ATOM 105 CB LYS A 94 10.045 -0.489 -0.588 1.00 0.00 C ATOM 106 CG LYS A 94 10.326 -0.672 -2.070 1.00 0.00 C ATOM 107 CD LYS A 94 10.239 0.646 -2.821 1.00 0.00 C ATOM 108 CE LYS A 94 10.669 0.490 -4.272 1.00 0.00 C ATOM 109 NZ LYS A 94 11.837 1.352 -4.601 1.00 0.00 N ATOM 0 H LYS A 94 9.344 1.813 -0.061 1.00 0.00 H new ATOM 0 HA LYS A 94 7.973 -0.370 -1.146 1.00 0.00 H new ATOM 0 HB2 LYS A 94 10.694 0.295 -0.198 1.00 0.00 H new ATOM 0 HB3 LYS A 94 10.304 -1.408 -0.062 1.00 0.00 H new ATOM 0 HG2 LYS A 94 11.319 -1.102 -2.203 1.00 0.00 H new ATOM 0 HG3 LYS A 94 9.613 -1.380 -2.492 1.00 0.00 H new ATOM 0 HD2 LYS A 94 9.217 1.022 -2.782 1.00 0.00 H new ATOM 0 HD3 LYS A 94 10.870 1.388 -2.331 1.00 0.00 H new ATOM 0 HE2 LYS A 94 10.921 -0.553 -4.466 1.00 0.00 H new ATOM 0 HE3 LYS A 94 9.835 0.743 -4.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 94 12.337 0.960 -5.424 1.00 0.00 H new ATOM 0 HZ2 LYS A 94 11.508 2.314 -4.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 94 12.484 1.386 -3.787 1.00 0.00 H new ATOM 123 N ALA A 95 8.654 -0.676 2.082 1.00 0.00 N ATOM 124 CA ALA A 95 8.266 -1.385 3.295 1.00 0.00 C ATOM 125 C ALA A 95 6.763 -1.289 3.531 1.00 0.00 C ATOM 126 O ALA A 95 6.095 -2.298 3.755 1.00 0.00 O ATOM 127 CB ALA A 95 9.026 -0.835 4.493 1.00 0.00 C ATOM 0 H ALA A 95 9.377 0.031 2.219 1.00 0.00 H new ATOM 0 HA ALA A 95 8.520 -2.437 3.168 1.00 0.00 H new ATOM 0 HB1 ALA A 95 8.727 -1.373 5.392 1.00 0.00 H new ATOM 0 HB2 ALA A 95 10.097 -0.962 4.334 1.00 0.00 H new ATOM 0 HB3 ALA A 95 8.800 0.225 4.612 1.00 0.00 H new ATOM 133 N ALA A 96 6.237 -0.070 3.478 1.00 0.00 N ATOM 134 CA ALA A 96 4.812 0.157 3.684 1.00 0.00 C ATOM 135 C ALA A 96 3.980 -0.614 2.665 1.00 0.00 C ATOM 136 O ALA A 96 2.883 -1.082 2.970 1.00 0.00 O ATOM 137 CB ALA A 96 4.498 1.644 3.609 1.00 0.00 C ATOM 0 H ALA A 96 6.777 0.776 3.294 1.00 0.00 H new ATOM 0 HA ALA A 96 4.551 -0.208 4.677 1.00 0.00 H new ATOM 0 HB1 ALA A 96 3.430 1.799 3.765 1.00 0.00 H new ATOM 0 HB2 ALA A 96 5.058 2.173 4.380 1.00 0.00 H new ATOM 0 HB3 ALA A 96 4.781 2.027 2.628 1.00 0.00 H new ATOM 143 N LYS A 97 4.509 -0.743 1.453 1.00 0.00 N ATOM 144 CA LYS A 97 3.816 -1.459 0.389 1.00 0.00 C ATOM 145 C LYS A 97 3.720 -2.947 0.705 1.00 0.00 C ATOM 146 O LYS A 97 2.709 -3.588 0.419 1.00 0.00 O ATOM 147 CB LYS A 97 4.540 -1.256 -0.944 1.00 0.00 C ATOM 148 CG LYS A 97 3.681 -1.572 -2.156 1.00 0.00 C ATOM 149 CD LYS A 97 4.397 -2.505 -3.118 1.00 0.00 C ATOM 150 CE LYS A 97 4.423 -3.933 -2.595 1.00 0.00 C ATOM 151 NZ LYS A 97 5.731 -4.270 -1.968 1.00 0.00 N ATOM 0 H LYS A 97 5.415 -0.361 1.183 1.00 0.00 H new ATOM 0 HA LYS A 97 2.806 -1.057 0.313 1.00 0.00 H new ATOM 0 HB2 LYS A 97 4.880 -0.223 -1.010 1.00 0.00 H new ATOM 0 HB3 LYS A 97 5.429 -1.886 -0.965 1.00 0.00 H new ATOM 0 HG2 LYS A 97 2.746 -2.030 -1.832 1.00 0.00 H new ATOM 0 HG3 LYS A 97 3.421 -0.647 -2.670 1.00 0.00 H new ATOM 0 HD2 LYS A 97 3.900 -2.481 -4.088 1.00 0.00 H new ATOM 0 HD3 LYS A 97 5.417 -2.155 -3.274 1.00 0.00 H new ATOM 0 HE2 LYS A 97 3.625 -4.067 -1.865 1.00 0.00 H new ATOM 0 HE3 LYS A 97 4.224 -4.624 -3.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 6.115 -5.131 -2.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 6.396 -3.483 -2.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 5.596 -4.431 -0.949 1.00 0.00 H new ATOM 165 N GLU A 98 4.779 -3.491 1.298 1.00 0.00 N ATOM 166 CA GLU A 98 4.812 -4.905 1.655 1.00 0.00 C ATOM 167 C GLU A 98 3.739 -5.230 2.689 1.00 0.00 C ATOM 168 O GLU A 98 2.971 -6.179 2.526 1.00 0.00 O ATOM 169 CB GLU A 98 6.192 -5.285 2.196 1.00 0.00 C ATOM 170 CG GLU A 98 6.404 -6.784 2.323 1.00 0.00 C ATOM 171 CD GLU A 98 6.253 -7.508 0.999 1.00 0.00 C ATOM 172 OE1 GLU A 98 6.718 -6.970 -0.026 1.00 0.00 O ATOM 173 OE2 GLU A 98 5.669 -8.611 0.989 1.00 0.00 O ATOM 0 H GLU A 98 5.624 -2.975 1.541 1.00 0.00 H new ATOM 0 HA GLU A 98 4.611 -5.486 0.755 1.00 0.00 H new ATOM 0 HB2 GLU A 98 6.957 -4.873 1.538 1.00 0.00 H new ATOM 0 HB3 GLU A 98 6.330 -4.823 3.174 1.00 0.00 H new ATOM 0 HG2 GLU A 98 7.399 -6.974 2.725 1.00 0.00 H new ATOM 0 HG3 GLU A 98 5.688 -7.189 3.038 1.00 0.00 H new ATOM 180 N ARG A 99 3.693 -4.438 3.755 1.00 0.00 N ATOM 181 CA ARG A 99 2.717 -4.642 4.818 1.00 0.00 C ATOM 182 C ARG A 99 1.294 -4.575 4.270 1.00 0.00 C ATOM 183 O ARG A 99 0.426 -5.347 4.674 1.00 0.00 O ATOM 184 CB ARG A 99 2.901 -3.594 5.918 1.00 0.00 C ATOM 185 CG ARG A 99 3.738 -4.081 7.088 1.00 0.00 C ATOM 186 CD ARG A 99 3.729 -3.080 8.234 1.00 0.00 C ATOM 187 NE ARG A 99 4.704 -3.421 9.266 1.00 0.00 N ATOM 188 CZ ARG A 99 4.491 -4.337 10.204 1.00 0.00 C ATOM 189 NH1 ARG A 99 3.344 -5.001 10.238 1.00 0.00 N ATOM 190 NH2 ARG A 99 5.427 -4.592 11.109 1.00 0.00 N ATOM 0 H ARG A 99 4.321 -3.648 3.905 1.00 0.00 H new ATOM 0 HA ARG A 99 2.880 -5.634 5.240 1.00 0.00 H new ATOM 0 HB2 ARG A 99 3.371 -2.709 5.490 1.00 0.00 H new ATOM 0 HB3 ARG A 99 1.921 -3.289 6.285 1.00 0.00 H new ATOM 0 HG2 ARG A 99 3.354 -5.039 7.437 1.00 0.00 H new ATOM 0 HG3 ARG A 99 4.763 -4.249 6.758 1.00 0.00 H new ATOM 0 HD2 ARG A 99 3.944 -2.084 7.847 1.00 0.00 H new ATOM 0 HD3 ARG A 99 2.733 -3.042 8.675 1.00 0.00 H new ATOM 0 HE ARG A 99 5.597 -2.929 9.267 1.00 0.00 H new ATOM 0 HH11 ARG A 99 2.623 -4.809 9.543 1.00 0.00 H new ATOM 0 HH12 ARG A 99 3.183 -5.704 10.959 1.00 0.00 H new ATOM 0 HH21 ARG A 99 6.311 -4.084 11.085 1.00 0.00 H new ATOM 0 HH22 ARG A 99 5.262 -5.296 11.829 1.00 0.00 H new ATOM 204 N ALA A 100 1.064 -3.647 3.347 1.00 0.00 N ATOM 205 CA ALA A 100 -0.251 -3.480 2.742 1.00 0.00 C ATOM 206 C ALA A 100 -0.625 -4.694 1.898 1.00 0.00 C ATOM 207 O ALA A 100 -1.783 -5.112 1.876 1.00 0.00 O ATOM 208 CB ALA A 100 -0.287 -2.216 1.897 1.00 0.00 C ATOM 0 H ALA A 100 1.772 -2.999 3.002 1.00 0.00 H new ATOM 0 HA ALA A 100 -0.983 -3.388 3.544 1.00 0.00 H new ATOM 0 HB1 ALA A 100 -1.275 -2.104 1.451 1.00 0.00 H new ATOM 0 HB2 ALA A 100 -0.073 -1.352 2.526 1.00 0.00 H new ATOM 0 HB3 ALA A 100 0.461 -2.285 1.107 1.00 0.00 H new ATOM 214 N GLU A 101 0.361 -5.254 1.206 1.00 0.00 N ATOM 215 CA GLU A 101 0.133 -6.420 0.359 1.00 0.00 C ATOM 216 C GLU A 101 -0.414 -7.587 1.176 1.00 0.00 C ATOM 217 O GLU A 101 -1.460 -8.149 0.852 1.00 0.00 O ATOM 218 CB GLU A 101 1.431 -6.834 -0.335 1.00 0.00 C ATOM 219 CG GLU A 101 1.680 -6.105 -1.646 1.00 0.00 C ATOM 220 CD GLU A 101 1.067 -6.818 -2.835 1.00 0.00 C ATOM 221 OE1 GLU A 101 0.117 -7.602 -2.633 1.00 0.00 O ATOM 222 OE2 GLU A 101 1.538 -6.591 -3.969 1.00 0.00 O ATOM 0 H GLU A 101 1.325 -4.920 1.214 1.00 0.00 H new ATOM 0 HA GLU A 101 -0.605 -6.150 -0.396 1.00 0.00 H new ATOM 0 HB2 GLU A 101 2.268 -6.649 0.338 1.00 0.00 H new ATOM 0 HB3 GLU A 101 1.405 -7.907 -0.525 1.00 0.00 H new ATOM 0 HG2 GLU A 101 1.270 -5.097 -1.581 1.00 0.00 H new ATOM 0 HG3 GLU A 101 2.754 -6.003 -1.802 1.00 0.00 H new ATOM 229 N ARG A 102 0.302 -7.946 2.237 1.00 0.00 N ATOM 230 CA ARG A 102 -0.110 -9.046 3.099 1.00 0.00 C ATOM 231 C ARG A 102 -1.502 -8.797 3.672 1.00 0.00 C ATOM 232 O ARG A 102 -2.313 -9.717 3.785 1.00 0.00 O ATOM 233 CB ARG A 102 0.895 -9.235 4.238 1.00 0.00 C ATOM 234 CG ARG A 102 1.381 -10.667 4.390 1.00 0.00 C ATOM 235 CD ARG A 102 0.499 -11.456 5.343 1.00 0.00 C ATOM 236 NE ARG A 102 0.983 -12.821 5.534 1.00 0.00 N ATOM 237 CZ ARG A 102 0.586 -13.609 6.528 1.00 0.00 C ATOM 238 NH1 ARG A 102 -0.295 -13.171 7.415 1.00 0.00 N ATOM 239 NH2 ARG A 102 1.072 -14.840 6.634 1.00 0.00 N ATOM 0 H ARG A 102 1.170 -7.491 2.520 1.00 0.00 H new ATOM 0 HA ARG A 102 -0.141 -9.954 2.496 1.00 0.00 H new ATOM 0 HB2 ARG A 102 1.753 -8.585 4.066 1.00 0.00 H new ATOM 0 HB3 ARG A 102 0.436 -8.915 5.173 1.00 0.00 H new ATOM 0 HG2 ARG A 102 1.392 -11.154 3.415 1.00 0.00 H new ATOM 0 HG3 ARG A 102 2.407 -10.667 4.758 1.00 0.00 H new ATOM 0 HD2 ARG A 102 0.460 -10.947 6.306 1.00 0.00 H new ATOM 0 HD3 ARG A 102 -0.519 -11.483 4.956 1.00 0.00 H new ATOM 0 HE ARG A 102 1.662 -13.189 4.868 1.00 0.00 H new ATOM 0 HH11 ARG A 102 -0.671 -12.226 7.337 1.00 0.00 H new ATOM 0 HH12 ARG A 102 -0.597 -13.779 8.176 1.00 0.00 H new ATOM 0 HH21 ARG A 102 1.750 -15.181 5.953 1.00 0.00 H new ATOM 0 HH22 ARG A 102 0.767 -15.445 7.397 1.00 0.00 H new ATOM 253 N ARG A 103 -1.772 -7.547 4.035 1.00 0.00 N ATOM 254 CA ARG A 103 -3.065 -7.176 4.598 1.00 0.00 C ATOM 255 C ARG A 103 -4.184 -7.403 3.586 1.00 0.00 C ATOM 256 O ARG A 103 -5.300 -7.776 3.951 1.00 0.00 O ATOM 257 CB ARG A 103 -3.052 -5.711 5.039 1.00 0.00 C ATOM 258 CG ARG A 103 -3.336 -5.519 6.520 1.00 0.00 C ATOM 259 CD ARG A 103 -2.159 -5.961 7.375 1.00 0.00 C ATOM 260 NE ARG A 103 -2.371 -7.283 7.957 1.00 0.00 N ATOM 261 CZ ARG A 103 -1.643 -7.773 8.956 1.00 0.00 C ATOM 262 NH1 ARG A 103 -0.660 -7.053 9.478 1.00 0.00 N ATOM 263 NH2 ARG A 103 -1.897 -8.985 9.432 1.00 0.00 N ATOM 0 H ARG A 103 -1.112 -6.774 3.949 1.00 0.00 H new ATOM 0 HA ARG A 103 -3.250 -7.808 5.466 1.00 0.00 H new ATOM 0 HB2 ARG A 103 -2.079 -5.278 4.805 1.00 0.00 H new ATOM 0 HB3 ARG A 103 -3.793 -5.160 4.461 1.00 0.00 H new ATOM 0 HG2 ARG A 103 -3.556 -4.470 6.716 1.00 0.00 H new ATOM 0 HG3 ARG A 103 -4.223 -6.088 6.798 1.00 0.00 H new ATOM 0 HD2 ARG A 103 -1.254 -5.973 6.767 1.00 0.00 H new ATOM 0 HD3 ARG A 103 -1.998 -5.236 8.172 1.00 0.00 H new ATOM 0 HE ARG A 103 -3.119 -7.863 7.576 1.00 0.00 H new ATOM 0 HH11 ARG A 103 -0.461 -6.121 9.113 1.00 0.00 H new ATOM 0 HH12 ARG A 103 -0.103 -7.431 10.244 1.00 0.00 H new ATOM 0 HH21 ARG A 103 -2.652 -9.542 9.032 1.00 0.00 H new ATOM 0 HH22 ARG A 103 -1.338 -9.359 10.198 1.00 0.00 H new ATOM 277 N LEU A 104 -3.878 -7.176 2.313 1.00 0.00 N ATOM 278 CA LEU A 104 -4.858 -7.356 1.248 1.00 0.00 C ATOM 279 C LEU A 104 -5.190 -8.832 1.055 1.00 0.00 C ATOM 280 O LEU A 104 -6.289 -9.180 0.624 1.00 0.00 O ATOM 281 CB LEU A 104 -4.331 -6.765 -0.061 1.00 0.00 C ATOM 282 CG LEU A 104 -4.652 -5.291 -0.308 1.00 0.00 C ATOM 283 CD1 LEU A 104 -3.523 -4.621 -1.077 1.00 0.00 C ATOM 284 CD2 LEU A 104 -5.968 -5.149 -1.059 1.00 0.00 C ATOM 0 H LEU A 104 -2.960 -6.867 1.994 1.00 0.00 H new ATOM 0 HA LEU A 104 -5.770 -6.833 1.536 1.00 0.00 H new ATOM 0 HB2 LEU A 104 -3.248 -6.889 -0.083 1.00 0.00 H new ATOM 0 HB3 LEU A 104 -4.735 -7.348 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 104 -4.753 -4.795 0.657 1.00 0.00 H new ATOM 0 HD11 LEU A 104 -3.769 -3.572 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 104 -2.600 -4.690 -0.502 1.00 0.00 H new ATOM 0 HD13 LEU A 104 -3.391 -5.120 -2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 104 -6.180 -4.093 -1.226 1.00 0.00 H new ATOM 0 HD22 LEU A 104 -5.896 -5.661 -2.019 1.00 0.00 H new ATOM 0 HD23 LEU A 104 -6.772 -5.592 -0.471 1.00 0.00 H new ATOM 296 N GLN A 105 -4.232 -9.695 1.379 1.00 0.00 N ATOM 297 CA GLN A 105 -4.423 -11.134 1.243 1.00 0.00 C ATOM 298 C GLN A 105 -5.677 -11.589 1.984 1.00 0.00 C ATOM 299 O GLN A 105 -6.601 -12.136 1.383 1.00 0.00 O ATOM 300 CB GLN A 105 -3.202 -11.885 1.775 1.00 0.00 C ATOM 301 CG GLN A 105 -2.714 -12.988 0.849 1.00 0.00 C ATOM 302 CD GLN A 105 -1.946 -14.069 1.583 1.00 0.00 C ATOM 303 OE1 GLN A 105 -2.416 -15.200 1.715 1.00 0.00 O ATOM 304 NE2 GLN A 105 -0.757 -13.728 2.064 1.00 0.00 N ATOM 0 H GLN A 105 -3.317 -9.423 1.737 1.00 0.00 H new ATOM 0 HA GLN A 105 -4.546 -11.360 0.184 1.00 0.00 H new ATOM 0 HB2 GLN A 105 -2.392 -11.174 1.938 1.00 0.00 H new ATOM 0 HB3 GLN A 105 -3.447 -12.318 2.745 1.00 0.00 H new ATOM 0 HG2 GLN A 105 -3.569 -13.436 0.342 1.00 0.00 H new ATOM 0 HG3 GLN A 105 -2.077 -12.555 0.078 1.00 0.00 H new ATOM 0 HE21 GLN A 105 -0.406 -12.779 1.932 1.00 0.00 H new ATOM 0 HE22 GLN A 105 -0.194 -14.415 2.566 1.00 0.00 H new ATOM 313 N SER A 106 -5.700 -11.360 3.293 1.00 0.00 N ATOM 314 CA SER A 106 -6.839 -11.750 4.117 1.00 0.00 C ATOM 315 C SER A 106 -8.084 -10.958 3.733 1.00 0.00 C ATOM 316 O SER A 106 -8.192 -9.768 4.030 1.00 0.00 O ATOM 317 CB SER A 106 -6.520 -11.535 5.598 1.00 0.00 C ATOM 318 OG SER A 106 -5.588 -12.495 6.064 1.00 0.00 O ATOM 0 H SER A 106 -4.944 -10.907 3.806 1.00 0.00 H new ATOM 0 HA SER A 106 -7.036 -12.808 3.944 1.00 0.00 H new ATOM 0 HB2 SER A 106 -6.118 -10.532 5.745 1.00 0.00 H new ATOM 0 HB3 SER A 106 -7.437 -11.600 6.184 1.00 0.00 H new ATOM 0 HG SER A 106 -5.400 -12.335 7.012 1.00 0.00 H new ATOM 324 N GLN A 107 -9.022 -11.627 3.069 1.00 0.00 N ATOM 325 CA GLN A 107 -10.261 -10.985 2.644 1.00 0.00 C ATOM 326 C GLN A 107 -11.209 -10.796 3.823 1.00 0.00 C ATOM 327 O GLN A 107 -12.026 -9.876 3.831 1.00 0.00 O ATOM 328 CB GLN A 107 -10.941 -11.816 1.554 1.00 0.00 C ATOM 329 CG GLN A 107 -9.996 -12.267 0.453 1.00 0.00 C ATOM 330 CD GLN A 107 -10.701 -13.051 -0.636 1.00 0.00 C ATOM 331 OE1 GLN A 107 -11.274 -12.473 -1.560 1.00 0.00 O ATOM 332 NE2 GLN A 107 -10.663 -14.374 -0.533 1.00 0.00 N ATOM 0 H GLN A 107 -8.948 -12.612 2.814 1.00 0.00 H new ATOM 0 HA GLN A 107 -10.013 -10.003 2.241 1.00 0.00 H new ATOM 0 HB2 GLN A 107 -11.398 -12.694 2.011 1.00 0.00 H new ATOM 0 HB3 GLN A 107 -11.747 -11.230 1.112 1.00 0.00 H new ATOM 0 HG2 GLN A 107 -9.514 -11.394 0.013 1.00 0.00 H new ATOM 0 HG3 GLN A 107 -9.207 -12.882 0.886 1.00 0.00 H new ATOM 0 HE21 GLN A 107 -10.176 -14.811 0.250 1.00 0.00 H new ATOM 0 HE22 GLN A 107 -11.120 -14.954 -1.237 1.00 0.00 H new ATOM 341 N GLN A 108 -11.094 -11.672 4.816 1.00 0.00 N ATOM 342 CA GLN A 108 -11.943 -11.601 5.999 1.00 0.00 C ATOM 343 C GLN A 108 -11.731 -10.286 6.742 1.00 0.00 C ATOM 344 O GLN A 108 -12.633 -9.792 7.420 1.00 0.00 O ATOM 345 CB GLN A 108 -11.655 -12.780 6.931 1.00 0.00 C ATOM 346 CG GLN A 108 -12.124 -14.117 6.382 1.00 0.00 C ATOM 347 CD GLN A 108 -12.899 -14.927 7.402 1.00 0.00 C ATOM 348 OE1 GLN A 108 -13.709 -14.387 8.156 1.00 0.00 O ATOM 349 NE2 GLN A 108 -12.654 -16.232 7.433 1.00 0.00 N ATOM 0 H GLN A 108 -10.421 -12.439 4.825 1.00 0.00 H new ATOM 0 HA GLN A 108 -12.982 -11.650 5.674 1.00 0.00 H new ATOM 0 HB2 GLN A 108 -10.583 -12.830 7.120 1.00 0.00 H new ATOM 0 HB3 GLN A 108 -12.139 -12.601 7.891 1.00 0.00 H new ATOM 0 HG2 GLN A 108 -12.751 -13.946 5.507 1.00 0.00 H new ATOM 0 HG3 GLN A 108 -11.260 -14.692 6.048 1.00 0.00 H new ATOM 0 HE21 GLN A 108 -11.975 -16.639 6.790 1.00 0.00 H new ATOM 0 HE22 GLN A 108 -13.145 -16.827 8.100 1.00 0.00 H new ATOM 358 N ASP A 109 -10.533 -9.725 6.612 1.00 0.00 N ATOM 359 CA ASP A 109 -10.203 -8.467 7.272 1.00 0.00 C ATOM 360 C ASP A 109 -10.636 -7.278 6.420 1.00 0.00 C ATOM 361 O ASP A 109 -9.833 -6.396 6.114 1.00 0.00 O ATOM 362 CB ASP A 109 -8.701 -8.392 7.549 1.00 0.00 C ATOM 363 CG ASP A 109 -8.294 -9.211 8.759 1.00 0.00 C ATOM 364 OD1 ASP A 109 -8.391 -8.688 9.889 1.00 0.00 O ATOM 365 OD2 ASP A 109 -7.878 -10.374 8.576 1.00 0.00 O ATOM 0 H ASP A 109 -9.775 -10.121 6.056 1.00 0.00 H new ATOM 0 HA ASP A 109 -10.742 -8.428 8.219 1.00 0.00 H new ATOM 0 HB2 ASP A 109 -8.155 -8.745 6.674 1.00 0.00 H new ATOM 0 HB3 ASP A 109 -8.415 -7.352 7.705 1.00 0.00 H new ATOM 370 N ASP A 110 -11.909 -7.260 6.040 1.00 0.00 N ATOM 371 CA ASP A 110 -12.448 -6.179 5.224 1.00 0.00 C ATOM 372 C ASP A 110 -12.142 -4.822 5.850 1.00 0.00 C ATOM 373 O ASP A 110 -11.982 -3.825 5.145 1.00 0.00 O ATOM 374 CB ASP A 110 -13.959 -6.346 5.053 1.00 0.00 C ATOM 375 CG ASP A 110 -14.522 -5.443 3.974 1.00 0.00 C ATOM 376 OD1 ASP A 110 -14.202 -5.666 2.787 1.00 0.00 O ATOM 377 OD2 ASP A 110 -15.283 -4.513 4.314 1.00 0.00 O ATOM 0 H ASP A 110 -12.587 -7.982 6.284 1.00 0.00 H new ATOM 0 HA ASP A 110 -11.972 -6.223 4.245 1.00 0.00 H new ATOM 0 HB2 ASP A 110 -14.181 -7.384 4.807 1.00 0.00 H new ATOM 0 HB3 ASP A 110 -14.455 -6.130 5.999 1.00 0.00 H new ATOM 382 N ILE A 111 -12.064 -4.791 7.176 1.00 0.00 N ATOM 383 CA ILE A 111 -11.777 -3.555 7.894 1.00 0.00 C ATOM 384 C ILE A 111 -10.433 -2.973 7.472 1.00 0.00 C ATOM 385 O ILE A 111 -10.306 -1.767 7.260 1.00 0.00 O ATOM 386 CB ILE A 111 -11.771 -3.780 9.419 1.00 0.00 C ATOM 387 CG1 ILE A 111 -13.035 -4.526 9.851 1.00 0.00 C ATOM 388 CG2 ILE A 111 -11.658 -2.450 10.149 1.00 0.00 C ATOM 389 CD1 ILE A 111 -12.792 -5.980 10.190 1.00 0.00 C ATOM 0 H ILE A 111 -12.195 -5.606 7.774 1.00 0.00 H new ATOM 0 HA ILE A 111 -12.570 -2.851 7.641 1.00 0.00 H new ATOM 0 HB ILE A 111 -10.906 -4.390 9.679 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -13.464 -4.026 10.719 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -13.774 -4.466 9.052 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -11.655 -2.625 11.225 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -10.732 -1.954 9.859 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -12.506 -1.818 9.886 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -13.731 -6.446 10.488 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -12.392 -6.495 9.317 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -12.077 -6.048 11.010 1.00 0.00 H new ATOM 401 N ASP A 112 -9.432 -3.838 7.350 1.00 0.00 N ATOM 402 CA ASP A 112 -8.096 -3.410 6.950 1.00 0.00 C ATOM 403 C ASP A 112 -8.048 -3.105 5.456 1.00 0.00 C ATOM 404 O ASP A 112 -7.259 -2.274 5.007 1.00 0.00 O ATOM 405 CB ASP A 112 -7.067 -4.487 7.297 1.00 0.00 C ATOM 406 CG ASP A 112 -5.877 -3.929 8.052 1.00 0.00 C ATOM 407 OD1 ASP A 112 -5.466 -2.788 7.752 1.00 0.00 O ATOM 408 OD2 ASP A 112 -5.355 -4.633 8.943 1.00 0.00 O ATOM 0 H ASP A 112 -9.520 -4.839 7.522 1.00 0.00 H new ATOM 0 HA ASP A 112 -7.854 -2.498 7.497 1.00 0.00 H new ATOM 0 HB2 ASP A 112 -7.544 -5.261 7.898 1.00 0.00 H new ATOM 0 HB3 ASP A 112 -6.721 -4.963 6.380 1.00 0.00 H new ATOM 413 N PHE A 113 -8.896 -3.785 4.692 1.00 0.00 N ATOM 414 CA PHE A 113 -8.949 -3.588 3.248 1.00 0.00 C ATOM 415 C PHE A 113 -9.103 -2.109 2.905 1.00 0.00 C ATOM 416 O PHE A 113 -8.604 -1.642 1.881 1.00 0.00 O ATOM 417 CB PHE A 113 -10.108 -4.386 2.646 1.00 0.00 C ATOM 418 CG PHE A 113 -9.752 -5.085 1.365 1.00 0.00 C ATOM 419 CD1 PHE A 113 -9.005 -6.251 1.380 1.00 0.00 C ATOM 420 CD2 PHE A 113 -10.167 -4.576 0.144 1.00 0.00 C ATOM 421 CE1 PHE A 113 -8.675 -6.896 0.204 1.00 0.00 C ATOM 422 CE2 PHE A 113 -9.841 -5.217 -1.036 1.00 0.00 C ATOM 423 CZ PHE A 113 -9.095 -6.379 -1.006 1.00 0.00 C ATOM 0 H PHE A 113 -9.555 -4.477 5.048 1.00 0.00 H new ATOM 0 HA PHE A 113 -8.011 -3.945 2.823 1.00 0.00 H new ATOM 0 HB2 PHE A 113 -10.446 -5.125 3.372 1.00 0.00 H new ATOM 0 HB3 PHE A 113 -10.946 -3.713 2.463 1.00 0.00 H new ATOM 0 HD1 PHE A 113 -8.676 -6.661 2.323 1.00 0.00 H new ATOM 0 HD2 PHE A 113 -10.752 -3.668 0.115 1.00 0.00 H new ATOM 0 HE1 PHE A 113 -8.090 -7.803 0.231 1.00 0.00 H new ATOM 0 HE2 PHE A 113 -10.169 -4.810 -1.981 1.00 0.00 H new ATOM 0 HZ PHE A 113 -8.841 -6.882 -1.927 1.00 0.00 H new ATOM 433 N LYS A 114 -9.798 -1.377 3.769 1.00 0.00 N ATOM 434 CA LYS A 114 -10.019 0.049 3.561 1.00 0.00 C ATOM 435 C LYS A 114 -8.700 0.815 3.603 1.00 0.00 C ATOM 436 O LYS A 114 -8.398 1.599 2.702 1.00 0.00 O ATOM 437 CB LYS A 114 -10.974 0.599 4.623 1.00 0.00 C ATOM 438 CG LYS A 114 -12.395 0.789 4.122 1.00 0.00 C ATOM 439 CD LYS A 114 -12.920 2.177 4.448 1.00 0.00 C ATOM 440 CE LYS A 114 -14.225 2.464 3.720 1.00 0.00 C ATOM 441 NZ LYS A 114 -14.036 2.525 2.244 1.00 0.00 N ATOM 0 H LYS A 114 -10.218 -1.748 4.621 1.00 0.00 H new ATOM 0 HA LYS A 114 -10.466 0.182 2.576 1.00 0.00 H new ATOM 0 HB2 LYS A 114 -10.986 -0.080 5.476 1.00 0.00 H new ATOM 0 HB3 LYS A 114 -10.593 1.555 4.982 1.00 0.00 H new ATOM 0 HG2 LYS A 114 -12.426 0.631 3.044 1.00 0.00 H new ATOM 0 HG3 LYS A 114 -13.044 0.038 4.573 1.00 0.00 H new ATOM 0 HD2 LYS A 114 -13.075 2.265 5.523 1.00 0.00 H new ATOM 0 HD3 LYS A 114 -12.176 2.923 4.171 1.00 0.00 H new ATOM 0 HE2 LYS A 114 -14.953 1.689 3.961 1.00 0.00 H new ATOM 0 HE3 LYS A 114 -14.637 3.410 4.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 114 -14.838 3.026 1.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 114 -13.154 3.032 2.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 114 -13.983 1.560 1.861 1.00 0.00 H new ATOM 455 N ARG A 115 -7.919 0.582 4.652 1.00 0.00 N ATOM 456 CA ARG A 115 -6.633 1.251 4.810 1.00 0.00 C ATOM 457 C ARG A 115 -5.653 0.808 3.727 1.00 0.00 C ATOM 458 O ARG A 115 -4.931 1.626 3.158 1.00 0.00 O ATOM 459 CB ARG A 115 -6.048 0.957 6.192 1.00 0.00 C ATOM 460 CG ARG A 115 -6.156 2.124 7.161 1.00 0.00 C ATOM 461 CD ARG A 115 -7.604 2.418 7.518 1.00 0.00 C ATOM 462 NE ARG A 115 -8.022 1.721 8.731 1.00 0.00 N ATOM 463 CZ ARG A 115 -7.601 2.047 9.948 1.00 0.00 C ATOM 464 NH1 ARG A 115 -6.756 3.055 10.113 1.00 0.00 N ATOM 465 NH2 ARG A 115 -8.026 1.364 11.003 1.00 0.00 N ATOM 0 H ARG A 115 -8.154 -0.065 5.405 1.00 0.00 H new ATOM 0 HA ARG A 115 -6.796 2.324 4.712 1.00 0.00 H new ATOM 0 HB2 ARG A 115 -6.560 0.094 6.618 1.00 0.00 H new ATOM 0 HB3 ARG A 115 -4.999 0.683 6.082 1.00 0.00 H new ATOM 0 HG2 ARG A 115 -5.595 1.899 8.068 1.00 0.00 H new ATOM 0 HG3 ARG A 115 -5.702 3.010 6.717 1.00 0.00 H new ATOM 0 HD2 ARG A 115 -7.733 3.492 7.655 1.00 0.00 H new ATOM 0 HD3 ARG A 115 -8.248 2.123 6.690 1.00 0.00 H new ATOM 0 HE ARG A 115 -8.673 0.941 8.639 1.00 0.00 H new ATOM 0 HH11 ARG A 115 -6.427 3.583 9.304 1.00 0.00 H new ATOM 0 HH12 ARG A 115 -6.434 3.303 11.049 1.00 0.00 H new ATOM 0 HH21 ARG A 115 -8.676 0.588 10.880 1.00 0.00 H new ATOM 0 HH22 ARG A 115 -7.702 1.615 11.937 1.00 0.00 H new ATOM 479 N ALA A 116 -5.635 -0.491 3.448 1.00 0.00 N ATOM 480 CA ALA A 116 -4.746 -1.042 2.433 1.00 0.00 C ATOM 481 C ALA A 116 -5.051 -0.455 1.060 1.00 0.00 C ATOM 482 O ALA A 116 -4.175 -0.379 0.200 1.00 0.00 O ATOM 483 CB ALA A 116 -4.860 -2.559 2.399 1.00 0.00 C ATOM 0 H ALA A 116 -6.226 -1.182 3.911 1.00 0.00 H new ATOM 0 HA ALA A 116 -3.723 -0.772 2.695 1.00 0.00 H new ATOM 0 HB1 ALA A 116 -4.191 -2.957 1.636 1.00 0.00 H new ATOM 0 HB2 ALA A 116 -4.585 -2.966 3.372 1.00 0.00 H new ATOM 0 HB3 ALA A 116 -5.886 -2.842 2.164 1.00 0.00 H new ATOM 489 N GLU A 117 -6.299 -0.043 0.861 1.00 0.00 N ATOM 490 CA GLU A 117 -6.719 0.536 -0.410 1.00 0.00 C ATOM 491 C GLU A 117 -6.200 1.964 -0.554 1.00 0.00 C ATOM 492 O GLU A 117 -5.576 2.311 -1.558 1.00 0.00 O ATOM 493 CB GLU A 117 -8.244 0.522 -0.523 1.00 0.00 C ATOM 494 CG GLU A 117 -8.802 -0.785 -1.060 1.00 0.00 C ATOM 495 CD GLU A 117 -8.812 -0.836 -2.576 1.00 0.00 C ATOM 496 OE1 GLU A 117 -8.101 -0.023 -3.202 1.00 0.00 O ATOM 497 OE2 GLU A 117 -9.531 -1.690 -3.136 1.00 0.00 O ATOM 0 H GLU A 117 -7.037 -0.099 1.563 1.00 0.00 H new ATOM 0 HA GLU A 117 -6.297 -0.069 -1.213 1.00 0.00 H new ATOM 0 HB2 GLU A 117 -8.675 0.715 0.460 1.00 0.00 H new ATOM 0 HB3 GLU A 117 -8.559 1.337 -1.175 1.00 0.00 H new ATOM 0 HG2 GLU A 117 -8.208 -1.614 -0.676 1.00 0.00 H new ATOM 0 HG3 GLU A 117 -9.818 -0.922 -0.689 1.00 0.00 H new ATOM 504 N LEU A 118 -6.465 2.788 0.452 1.00 0.00 N ATOM 505 CA LEU A 118 -6.026 4.179 0.438 1.00 0.00 C ATOM 506 C LEU A 118 -4.504 4.270 0.389 1.00 0.00 C ATOM 507 O LEU A 118 -3.947 5.183 -0.220 1.00 0.00 O ATOM 508 CB LEU A 118 -6.552 4.913 1.673 1.00 0.00 C ATOM 509 CG LEU A 118 -7.483 6.096 1.406 1.00 0.00 C ATOM 510 CD1 LEU A 118 -8.936 5.647 1.428 1.00 0.00 C ATOM 511 CD2 LEU A 118 -7.249 7.200 2.426 1.00 0.00 C ATOM 0 H LEU A 118 -6.982 2.518 1.289 1.00 0.00 H new ATOM 0 HA LEU A 118 -6.429 4.652 -0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 118 -7.081 4.195 2.300 1.00 0.00 H new ATOM 0 HB3 LEU A 118 -5.699 5.271 2.249 1.00 0.00 H new ATOM 0 HG LEU A 118 -7.261 6.492 0.415 1.00 0.00 H new ATOM 0 HD11 LEU A 118 -9.584 6.502 1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 118 -9.095 4.891 0.659 1.00 0.00 H new ATOM 0 HD13 LEU A 118 -9.172 5.225 2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 118 -7.920 8.034 2.220 1.00 0.00 H new ATOM 0 HD22 LEU A 118 -7.443 6.817 3.428 1.00 0.00 H new ATOM 0 HD23 LEU A 118 -6.216 7.542 2.362 1.00 0.00 H new ATOM 523 N ALA A 119 -3.838 3.317 1.031 1.00 0.00 N ATOM 524 CA ALA A 119 -2.381 3.287 1.055 1.00 0.00 C ATOM 525 C ALA A 119 -1.816 2.931 -0.315 1.00 0.00 C ATOM 526 O ALA A 119 -0.831 3.519 -0.764 1.00 0.00 O ATOM 527 CB ALA A 119 -1.892 2.298 2.103 1.00 0.00 C ATOM 0 H ALA A 119 -4.284 2.555 1.542 1.00 0.00 H new ATOM 0 HA ALA A 119 -2.026 4.284 1.317 1.00 0.00 H new ATOM 0 HB1 ALA A 119 -0.802 2.285 2.111 1.00 0.00 H new ATOM 0 HB2 ALA A 119 -2.258 2.598 3.085 1.00 0.00 H new ATOM 0 HB3 ALA A 119 -2.265 1.302 1.865 1.00 0.00 H new ATOM 533 N LEU A 120 -2.444 1.964 -0.975 1.00 0.00 N ATOM 534 CA LEU A 120 -2.003 1.529 -2.296 1.00 0.00 C ATOM 535 C LEU A 120 -2.127 2.660 -3.312 1.00 0.00 C ATOM 536 O LEU A 120 -1.215 2.903 -4.103 1.00 0.00 O ATOM 537 CB LEU A 120 -2.822 0.322 -2.757 1.00 0.00 C ATOM 538 CG LEU A 120 -2.447 -0.263 -4.119 1.00 0.00 C ATOM 539 CD1 LEU A 120 -1.188 -1.110 -4.008 1.00 0.00 C ATOM 540 CD2 LEU A 120 -3.597 -1.085 -4.681 1.00 0.00 C ATOM 0 H LEU A 120 -3.260 1.467 -0.617 1.00 0.00 H new ATOM 0 HA LEU A 120 -0.954 1.243 -2.225 1.00 0.00 H new ATOM 0 HB2 LEU A 120 -2.727 -0.464 -2.008 1.00 0.00 H new ATOM 0 HB3 LEU A 120 -3.873 0.610 -2.785 1.00 0.00 H new ATOM 0 HG LEU A 120 -2.247 0.561 -4.804 1.00 0.00 H new ATOM 0 HD11 LEU A 120 -0.936 -1.518 -4.987 1.00 0.00 H new ATOM 0 HD12 LEU A 120 -0.364 -0.492 -3.650 1.00 0.00 H new ATOM 0 HD13 LEU A 120 -1.360 -1.927 -3.308 1.00 0.00 H new ATOM 0 HD21 LEU A 120 -3.312 -1.494 -5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 120 -3.829 -1.901 -3.997 1.00 0.00 H new ATOM 0 HD23 LEU A 120 -4.475 -0.450 -4.799 1.00 0.00 H new ATOM 552 N LYS A 121 -3.262 3.352 -3.283 1.00 0.00 N ATOM 553 CA LYS A 121 -3.506 4.460 -4.199 1.00 0.00 C ATOM 554 C LYS A 121 -2.507 5.589 -3.964 1.00 0.00 C ATOM 555 O LYS A 121 -1.882 6.082 -4.903 1.00 0.00 O ATOM 556 CB LYS A 121 -4.933 4.984 -4.028 1.00 0.00 C ATOM 557 CG LYS A 121 -5.994 4.052 -4.586 1.00 0.00 C ATOM 558 CD LYS A 121 -5.944 3.995 -6.104 1.00 0.00 C ATOM 559 CE LYS A 121 -7.243 3.458 -6.685 1.00 0.00 C ATOM 560 NZ LYS A 121 -7.523 4.023 -8.034 1.00 0.00 N ATOM 0 H LYS A 121 -4.027 3.165 -2.635 1.00 0.00 H new ATOM 0 HA LYS A 121 -3.380 4.092 -5.217 1.00 0.00 H new ATOM 0 HB2 LYS A 121 -5.126 5.148 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 121 -5.017 5.953 -4.521 1.00 0.00 H new ATOM 0 HG2 LYS A 121 -5.851 3.051 -4.179 1.00 0.00 H new ATOM 0 HG3 LYS A 121 -6.980 4.389 -4.266 1.00 0.00 H new ATOM 0 HD2 LYS A 121 -5.752 4.992 -6.500 1.00 0.00 H new ATOM 0 HD3 LYS A 121 -5.114 3.362 -6.418 1.00 0.00 H new ATOM 0 HE2 LYS A 121 -7.190 2.371 -6.750 1.00 0.00 H new ATOM 0 HE3 LYS A 121 -8.067 3.697 -6.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 121 -8.417 3.632 -8.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 121 -7.599 5.058 -7.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 121 -6.749 3.774 -8.682 1.00 0.00 H new ATOM 574 N ARG A 122 -2.362 5.993 -2.706 1.00 0.00 N ATOM 575 CA ARG A 122 -1.438 7.063 -2.349 1.00 0.00 C ATOM 576 C ARG A 122 -0.011 6.709 -2.758 1.00 0.00 C ATOM 577 O ARG A 122 0.689 7.516 -3.367 1.00 0.00 O ATOM 578 CB ARG A 122 -1.498 7.336 -0.845 1.00 0.00 C ATOM 579 CG ARG A 122 -2.510 8.403 -0.460 1.00 0.00 C ATOM 580 CD ARG A 122 -2.022 9.234 0.716 1.00 0.00 C ATOM 581 NE ARG A 122 -1.950 10.655 0.391 1.00 0.00 N ATOM 582 CZ ARG A 122 -3.012 11.452 0.341 1.00 0.00 C ATOM 583 NH1 ARG A 122 -4.220 10.969 0.596 1.00 0.00 N ATOM 584 NH2 ARG A 122 -2.866 12.736 0.036 1.00 0.00 N ATOM 0 H ARG A 122 -2.872 5.596 -1.917 1.00 0.00 H new ATOM 0 HA ARG A 122 -1.738 7.963 -2.886 1.00 0.00 H new ATOM 0 HB2 ARG A 122 -1.744 6.410 -0.326 1.00 0.00 H new ATOM 0 HB3 ARG A 122 -0.510 7.642 -0.500 1.00 0.00 H new ATOM 0 HG2 ARG A 122 -2.697 9.054 -1.314 1.00 0.00 H new ATOM 0 HG3 ARG A 122 -3.459 7.931 -0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 122 -2.692 9.090 1.564 1.00 0.00 H new ATOM 0 HD3 ARG A 122 -1.037 8.883 1.024 1.00 0.00 H new ATOM 0 HE ARG A 122 -1.035 11.058 0.191 1.00 0.00 H new ATOM 0 HH11 ARG A 122 -4.336 9.983 0.831 1.00 0.00 H new ATOM 0 HH12 ARG A 122 -5.033 11.583 0.557 1.00 0.00 H new ATOM 0 HH21 ARG A 122 -1.938 13.111 -0.160 1.00 0.00 H new ATOM 0 HH22 ARG A 122 -3.682 13.347 -0.002 1.00 0.00 H new ATOM 598 N ALA A 123 0.413 5.497 -2.415 1.00 0.00 N ATOM 599 CA ALA A 123 1.755 5.036 -2.747 1.00 0.00 C ATOM 600 C ALA A 123 1.996 5.084 -4.251 1.00 0.00 C ATOM 601 O ALA A 123 3.034 5.563 -4.708 1.00 0.00 O ATOM 602 CB ALA A 123 1.973 3.625 -2.220 1.00 0.00 C ATOM 0 H ALA A 123 -0.153 4.817 -1.908 1.00 0.00 H new ATOM 0 HA ALA A 123 2.471 5.705 -2.270 1.00 0.00 H new ATOM 0 HB1 ALA A 123 2.979 3.293 -2.475 1.00 0.00 H new ATOM 0 HB2 ALA A 123 1.852 3.618 -1.137 1.00 0.00 H new ATOM 0 HB3 ALA A 123 1.244 2.952 -2.670 1.00 0.00 H new ATOM 608 N MET A 124 1.031 4.584 -5.017 1.00 0.00 N ATOM 609 CA MET A 124 1.140 4.571 -6.471 1.00 0.00 C ATOM 610 C MET A 124 1.335 5.983 -7.015 1.00 0.00 C ATOM 611 O MET A 124 2.176 6.212 -7.883 1.00 0.00 O ATOM 612 CB MET A 124 -0.110 3.942 -7.092 1.00 0.00 C ATOM 613 CG MET A 124 0.182 2.700 -7.917 1.00 0.00 C ATOM 614 SD MET A 124 -1.275 1.664 -8.152 1.00 0.00 S ATOM 615 CE MET A 124 -0.775 0.692 -9.570 1.00 0.00 C ATOM 0 H MET A 124 0.166 4.183 -4.655 1.00 0.00 H new ATOM 0 HA MET A 124 2.011 3.973 -6.739 1.00 0.00 H new ATOM 0 HB2 MET A 124 -0.810 3.684 -6.297 1.00 0.00 H new ATOM 0 HB3 MET A 124 -0.603 4.681 -7.724 1.00 0.00 H new ATOM 0 HG2 MET A 124 0.572 2.998 -8.890 1.00 0.00 H new ATOM 0 HG3 MET A 124 0.962 2.118 -7.426 1.00 0.00 H new ATOM 0 HE1 MET A 124 -1.574 0.001 -9.838 1.00 0.00 H new ATOM 0 HE2 MET A 124 -0.571 1.354 -10.411 1.00 0.00 H new ATOM 0 HE3 MET A 124 0.125 0.128 -9.326 1.00 0.00 H new ATOM 625 N ASN A 125 0.553 6.925 -6.497 1.00 0.00 N ATOM 626 CA ASN A 125 0.641 8.314 -6.931 1.00 0.00 C ATOM 627 C ASN A 125 2.014 8.898 -6.613 1.00 0.00 C ATOM 628 O ASN A 125 2.621 9.573 -7.445 1.00 0.00 O ATOM 629 CB ASN A 125 -0.450 9.150 -6.259 1.00 0.00 C ATOM 630 CG ASN A 125 -1.026 10.203 -7.187 1.00 0.00 C ATOM 631 OD1 ASN A 125 -2.020 9.965 -7.871 1.00 0.00 O ATOM 632 ND2 ASN A 125 -0.401 11.374 -7.212 1.00 0.00 N ATOM 0 H ASN A 125 -0.148 6.751 -5.777 1.00 0.00 H new ATOM 0 HA ASN A 125 0.496 8.341 -8.011 1.00 0.00 H new ATOM 0 HB2 ASN A 125 -1.250 8.492 -5.919 1.00 0.00 H new ATOM 0 HB3 ASN A 125 -0.039 9.635 -5.374 1.00 0.00 H new ATOM 0 HD21 ASN A 125 -0.742 12.121 -7.816 1.00 0.00 H new ATOM 0 HD22 ASN A 125 0.420 11.526 -6.627 1.00 0.00 H new ATOM 639 N ARG A 126 2.498 8.634 -5.404 1.00 0.00 N ATOM 640 CA ARG A 126 3.798 9.133 -4.976 1.00 0.00 C ATOM 641 C ARG A 126 4.902 8.650 -5.912 1.00 0.00 C ATOM 642 O ARG A 126 5.800 9.411 -6.276 1.00 0.00 O ATOM 643 CB ARG A 126 4.096 8.681 -3.545 1.00 0.00 C ATOM 644 CG ARG A 126 4.739 9.759 -2.687 1.00 0.00 C ATOM 645 CD ARG A 126 3.916 10.044 -1.440 1.00 0.00 C ATOM 646 NE ARG A 126 4.179 9.076 -0.378 1.00 0.00 N ATOM 647 CZ ARG A 126 3.589 9.113 0.811 1.00 0.00 C ATOM 648 NH1 ARG A 126 2.706 10.063 1.088 1.00 0.00 N ATOM 649 NH2 ARG A 126 3.880 8.197 1.726 1.00 0.00 N ATOM 0 H ARG A 126 2.009 8.077 -4.704 1.00 0.00 H new ATOM 0 HA ARG A 126 3.768 10.222 -5.008 1.00 0.00 H new ATOM 0 HB2 ARG A 126 3.167 8.359 -3.074 1.00 0.00 H new ATOM 0 HB3 ARG A 126 4.755 7.813 -3.577 1.00 0.00 H new ATOM 0 HG2 ARG A 126 5.742 9.445 -2.398 1.00 0.00 H new ATOM 0 HG3 ARG A 126 4.846 10.674 -3.270 1.00 0.00 H new ATOM 0 HD2 ARG A 126 4.140 11.048 -1.079 1.00 0.00 H new ATOM 0 HD3 ARG A 126 2.856 10.026 -1.693 1.00 0.00 H new ATOM 0 HE ARG A 126 4.852 8.332 -0.560 1.00 0.00 H new ATOM 0 HH11 ARG A 126 2.478 10.768 0.387 1.00 0.00 H new ATOM 0 HH12 ARG A 126 2.254 10.089 2.002 1.00 0.00 H new ATOM 0 HH21 ARG A 126 4.557 7.464 1.516 1.00 0.00 H new ATOM 0 HH22 ARG A 126 3.426 8.226 2.639 1.00 0.00 H new ATOM 663 N LEU A 127 4.829 7.381 -6.299 1.00 0.00 N ATOM 664 CA LEU A 127 5.822 6.796 -7.193 1.00 0.00 C ATOM 665 C LEU A 127 5.733 7.414 -8.585 1.00 0.00 C ATOM 666 O LEU A 127 6.747 7.608 -9.255 1.00 0.00 O ATOM 667 CB LEU A 127 5.627 5.281 -7.282 1.00 0.00 C ATOM 668 CG LEU A 127 6.382 4.446 -6.247 1.00 0.00 C ATOM 669 CD1 LEU A 127 5.557 3.237 -5.833 1.00 0.00 C ATOM 670 CD2 LEU A 127 7.733 4.010 -6.795 1.00 0.00 C ATOM 0 H LEU A 127 4.093 6.738 -6.008 1.00 0.00 H new ATOM 0 HA LEU A 127 6.811 7.006 -6.785 1.00 0.00 H new ATOM 0 HB2 LEU A 127 4.563 5.065 -7.187 1.00 0.00 H new ATOM 0 HB3 LEU A 127 5.931 4.953 -8.276 1.00 0.00 H new ATOM 0 HG LEU A 127 6.553 5.063 -5.365 1.00 0.00 H new ATOM 0 HD11 LEU A 127 6.110 2.654 -5.096 1.00 0.00 H new ATOM 0 HD12 LEU A 127 4.615 3.571 -5.399 1.00 0.00 H new ATOM 0 HD13 LEU A 127 5.354 2.618 -6.707 1.00 0.00 H new ATOM 0 HD21 LEU A 127 8.256 3.417 -6.045 1.00 0.00 H new ATOM 0 HD22 LEU A 127 7.585 3.410 -7.693 1.00 0.00 H new ATOM 0 HD23 LEU A 127 8.327 4.890 -7.040 1.00 0.00 H new ATOM 682 N SER A 128 4.513 7.723 -9.013 1.00 0.00 N ATOM 683 CA SER A 128 4.291 8.317 -10.325 1.00 0.00 C ATOM 684 C SER A 128 4.918 9.705 -10.406 1.00 0.00 C ATOM 685 O SER A 128 5.647 10.016 -11.349 1.00 0.00 O ATOM 686 CB SER A 128 2.792 8.405 -10.622 1.00 0.00 C ATOM 687 OG SER A 128 2.555 9.035 -11.869 1.00 0.00 O ATOM 0 H SER A 128 3.663 7.572 -8.470 1.00 0.00 H new ATOM 0 HA SER A 128 4.765 7.678 -11.070 1.00 0.00 H new ATOM 0 HB2 SER A 128 2.360 7.404 -10.629 1.00 0.00 H new ATOM 0 HB3 SER A 128 2.293 8.962 -9.829 1.00 0.00 H new ATOM 0 HG SER A 128 1.590 9.077 -12.036 1.00 0.00 H new ATOM 693 N VAL A 129 4.631 10.537 -9.409 1.00 0.00 N ATOM 694 CA VAL A 129 5.167 11.892 -9.366 1.00 0.00 C ATOM 695 C VAL A 129 6.673 11.880 -9.125 1.00 0.00 C ATOM 696 O VAL A 129 7.402 12.721 -9.648 1.00 0.00 O ATOM 697 CB VAL A 129 4.489 12.729 -8.265 1.00 0.00 C ATOM 698 CG1 VAL A 129 4.923 14.184 -8.356 1.00 0.00 C ATOM 699 CG2 VAL A 129 2.976 12.609 -8.361 1.00 0.00 C ATOM 0 H VAL A 129 4.030 10.296 -8.621 1.00 0.00 H new ATOM 0 HA VAL A 129 4.961 12.345 -10.336 1.00 0.00 H new ATOM 0 HB VAL A 129 4.801 12.342 -7.295 1.00 0.00 H new ATOM 0 HG11 VAL A 129 4.434 14.759 -7.570 1.00 0.00 H new ATOM 0 HG12 VAL A 129 6.004 14.250 -8.234 1.00 0.00 H new ATOM 0 HG13 VAL A 129 4.643 14.587 -9.329 1.00 0.00 H new ATOM 0 HG21 VAL A 129 2.513 13.207 -7.576 1.00 0.00 H new ATOM 0 HG22 VAL A 129 2.644 12.969 -9.335 1.00 0.00 H new ATOM 0 HG23 VAL A 129 2.685 11.565 -8.242 1.00 0.00 H new ATOM 709 N ALA A 130 7.131 10.919 -8.329 1.00 0.00 N ATOM 710 CA ALA A 130 8.550 10.795 -8.020 1.00 0.00 C ATOM 711 C ALA A 130 9.377 10.638 -9.292 1.00 0.00 C ATOM 712 O ALA A 130 10.312 11.401 -9.532 1.00 0.00 O ATOM 713 CB ALA A 130 8.786 9.618 -7.086 1.00 0.00 C ATOM 0 H ALA A 130 6.540 10.215 -7.887 1.00 0.00 H new ATOM 0 HA ALA A 130 8.869 11.710 -7.521 1.00 0.00 H new ATOM 0 HB1 ALA A 130 9.850 9.537 -6.864 1.00 0.00 H new ATOM 0 HB2 ALA A 130 8.233 9.772 -6.160 1.00 0.00 H new ATOM 0 HB3 ALA A 130 8.445 8.700 -7.564 1.00 0.00 H new ATOM 719 N GLU A 131 9.026 9.643 -10.101 1.00 0.00 N ATOM 720 CA GLU A 131 9.738 9.386 -11.346 1.00 0.00 C ATOM 721 C GLU A 131 9.846 10.657 -12.185 1.00 0.00 C ATOM 722 O GLU A 131 10.943 11.142 -12.457 1.00 0.00 O ATOM 723 CB GLU A 131 9.030 8.292 -12.148 1.00 0.00 C ATOM 724 CG GLU A 131 9.950 7.164 -12.584 1.00 0.00 C ATOM 725 CD GLU A 131 9.317 6.265 -13.629 1.00 0.00 C ATOM 726 OE1 GLU A 131 8.702 6.800 -14.576 1.00 0.00 O ATOM 727 OE2 GLU A 131 9.436 5.029 -13.500 1.00 0.00 O ATOM 0 H GLU A 131 8.254 9.003 -9.916 1.00 0.00 H new ATOM 0 HA GLU A 131 10.744 9.050 -11.096 1.00 0.00 H new ATOM 0 HB2 GLU A 131 8.221 7.878 -11.546 1.00 0.00 H new ATOM 0 HB3 GLU A 131 8.573 8.739 -13.031 1.00 0.00 H new ATOM 0 HG2 GLU A 131 10.872 7.586 -12.984 1.00 0.00 H new ATOM 0 HG3 GLU A 131 10.224 6.567 -11.714 1.00 0.00 H new ATOM 734 N MET A 132 8.698 11.191 -12.589 1.00 0.00 N ATOM 735 CA MET A 132 8.662 12.405 -13.395 1.00 0.00 C ATOM 736 C MET A 132 8.541 13.642 -12.509 1.00 0.00 C ATOM 737 O MET A 132 7.784 14.564 -12.814 1.00 0.00 O ATOM 738 CB MET A 132 7.495 12.354 -14.382 1.00 0.00 C ATOM 739 CG MET A 132 7.524 11.140 -15.296 1.00 0.00 C ATOM 740 SD MET A 132 6.538 9.770 -14.662 1.00 0.00 S ATOM 741 CE MET A 132 6.511 8.685 -16.087 1.00 0.00 C ATOM 0 H MET A 132 7.781 10.802 -12.371 1.00 0.00 H new ATOM 0 HA MET A 132 9.596 12.469 -13.953 1.00 0.00 H new ATOM 0 HB2 MET A 132 6.558 12.356 -13.825 1.00 0.00 H new ATOM 0 HB3 MET A 132 7.506 13.258 -14.991 1.00 0.00 H new ATOM 0 HG2 MET A 132 7.154 11.423 -16.282 1.00 0.00 H new ATOM 0 HG3 MET A 132 8.555 10.811 -15.425 1.00 0.00 H new ATOM 0 HE1 MET A 132 5.936 7.789 -15.851 1.00 0.00 H new ATOM 0 HE2 MET A 132 6.049 9.201 -16.929 1.00 0.00 H new ATOM 0 HE3 MET A 132 7.531 8.403 -16.349 1.00 0.00 H new ATOM 751 N LYS A 133 9.291 13.654 -11.413 1.00 0.00 N ATOM 752 CA LYS A 133 9.269 14.777 -10.483 1.00 0.00 C ATOM 753 C LYS A 133 9.835 16.035 -11.135 1.00 0.00 C ATOM 754 O LYS A 133 9.146 16.717 -11.894 1.00 0.00 O ATOM 755 CB LYS A 133 10.069 14.439 -9.224 1.00 0.00 C ATOM 756 CG LYS A 133 11.538 14.164 -9.492 1.00 0.00 C ATOM 757 CD LYS A 133 12.201 13.474 -8.311 1.00 0.00 C ATOM 758 CE LYS A 133 13.691 13.772 -8.256 1.00 0.00 C ATOM 759 NZ LYS A 133 13.978 15.034 -7.518 1.00 0.00 N ATOM 0 H LYS A 133 9.922 12.898 -11.146 1.00 0.00 H new ATOM 0 HA LYS A 133 8.232 14.967 -10.207 1.00 0.00 H new ATOM 0 HB2 LYS A 133 9.986 15.265 -8.518 1.00 0.00 H new ATOM 0 HB3 LYS A 133 9.626 13.565 -8.746 1.00 0.00 H new ATOM 0 HG2 LYS A 133 11.636 13.541 -10.381 1.00 0.00 H new ATOM 0 HG3 LYS A 133 12.052 15.102 -9.702 1.00 0.00 H new ATOM 0 HD2 LYS A 133 11.729 13.802 -7.385 1.00 0.00 H new ATOM 0 HD3 LYS A 133 12.047 12.397 -8.384 1.00 0.00 H new ATOM 0 HE2 LYS A 133 14.209 12.943 -7.774 1.00 0.00 H new ATOM 0 HE3 LYS A 133 14.084 13.847 -9.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 133 15.004 15.202 -7.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 133 13.504 15.829 -7.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 133 13.626 14.954 -6.543 1.00 0.00 H new