USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 308 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 : B 1 ARG N :NH3+ -161:sc= -0.053 (180deg=-0.466) USER MOD Single : B 3 LYS NZ :NH3+ -150:sc= 1.24 (180deg=1.08) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 THR OG1 : rot -128:sc= 0.206 USER MOD Single : B 10 ASN : amide:sc= -0.176 K(o=-0.18,f=-11!) USER MOD Single : B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 76:sc= 1.19 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD Single : B 27 TYR OH : rot 180:sc= 0 USER MOD Single : B 30 SER OG : rot 5:sc= 0.967 USER MOD Single : B 32 CYS SG : rot 180:sc= 0 USER MOD Single : B 35 LYS NZ :NH3+ 179:sc= 0.723 (180deg=0.704) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 12.366 19.882 -6.369 1.00 2.44 N ATOM 2 CA ARG B 1 12.074 19.278 -7.701 1.00 2.53 C ATOM 3 C ARG B 1 10.902 18.300 -7.606 1.00 2.23 C ATOM 4 O ARG B 1 10.743 17.629 -6.590 1.00 2.03 O ATOM 5 CB ARG B 1 13.336 18.566 -8.200 1.00 2.85 C ATOM 6 CG ARG B 1 14.527 19.498 -8.386 1.00 3.18 C ATOM 7 CD ARG B 1 14.283 20.505 -9.505 1.00 3.40 C ATOM 8 NE ARG B 1 15.330 21.525 -9.584 1.00 3.72 N ATOM 9 CZ ARG B 1 16.557 21.308 -10.019 1.00 4.03 C ATOM 10 NH1 ARG B 1 16.916 20.126 -10.447 1.00 4.12 N ATOM 11 NH2 ARG B 1 17.422 22.286 -10.034 1.00 4.31 N ATOM 0 H1 ARG B 1 12.921 20.752 -6.497 1.00 2.44 H new ATOM 0 H2 ARG B 1 11.473 20.109 -5.887 1.00 2.44 H new ATOM 0 H3 ARG B 1 12.908 19.207 -5.793 1.00 2.44 H new ATOM 0 HA ARG B 1 11.791 20.060 -8.405 1.00 2.53 H new ATOM 0 HB2 ARG B 1 13.605 17.782 -7.492 1.00 2.85 H new ATOM 0 HB3 ARG B 1 13.116 18.077 -9.149 1.00 2.85 H new ATOM 0 HG2 ARG B 1 14.723 20.029 -7.454 1.00 3.18 H new ATOM 0 HG3 ARG B 1 15.417 18.911 -8.612 1.00 3.18 H new ATOM 0 HD2 ARG B 1 14.223 19.977 -10.457 1.00 3.40 H new ATOM 0 HD3 ARG B 1 13.320 20.990 -9.348 1.00 3.40 H new ATOM 0 HE ARG B 1 15.095 22.470 -9.281 1.00 3.72 H new ATOM 0 HH11 ARG B 1 16.245 19.358 -10.447 1.00 4.12 H new ATOM 0 HH12 ARG B 1 17.867 19.972 -10.781 1.00 4.12 H new ATOM 0 HH21 ARG B 1 17.148 23.214 -9.710 1.00 4.31 H new ATOM 0 HH22 ARG B 1 18.371 22.122 -10.369 1.00 4.31 H new ATOM 27 N ARG B 2 10.078 18.244 -8.661 1.00 2.25 N ATOM 28 CA ARG B 2 8.899 17.363 -8.702 1.00 2.02 C ATOM 29 C ARG B 2 7.897 17.735 -7.596 1.00 1.67 C ATOM 30 O ARG B 2 7.374 16.865 -6.901 1.00 1.47 O ATOM 31 CB ARG B 2 9.308 15.888 -8.562 1.00 2.08 C ATOM 32 CG ARG B 2 8.208 14.906 -8.949 1.00 1.99 C ATOM 33 CD ARG B 2 8.426 13.539 -8.316 1.00 2.05 C ATOM 34 NE ARG B 2 9.681 12.924 -8.739 1.00 2.42 N ATOM 35 CZ ARG B 2 10.135 11.785 -8.268 1.00 2.59 C ATOM 36 NH1 ARG B 2 9.461 11.128 -7.361 1.00 2.51 N ATOM 37 NH2 ARG B 2 11.267 11.304 -8.707 1.00 2.93 N ATOM 0 H ARG B 2 10.207 18.803 -9.505 1.00 2.25 H new ATOM 0 HA ARG B 2 8.419 17.501 -9.671 1.00 2.02 H new ATOM 0 HB2 ARG B 2 10.183 15.703 -9.184 1.00 2.08 H new ATOM 0 HB3 ARG B 2 9.605 15.699 -7.530 1.00 2.08 H new ATOM 0 HG2 ARG B 2 7.241 15.301 -8.638 1.00 1.99 H new ATOM 0 HG3 ARG B 2 8.176 14.804 -10.034 1.00 1.99 H new ATOM 0 HD2 ARG B 2 8.421 13.639 -7.231 1.00 2.05 H new ATOM 0 HD3 ARG B 2 7.596 12.883 -8.579 1.00 2.05 H new ATOM 0 HE ARG B 2 10.239 13.408 -9.443 1.00 2.42 H new ATOM 0 HH11 ARG B 2 8.576 11.499 -7.014 1.00 2.51 H new ATOM 0 HH12 ARG B 2 9.820 10.244 -7.000 1.00 2.51 H new ATOM 0 HH21 ARG B 2 11.797 11.813 -9.415 1.00 2.93 H new ATOM 0 HH22 ARG B 2 11.621 10.420 -8.342 1.00 2.93 H new ATOM 51 N LYS B 3 7.651 19.043 -7.447 1.00 1.65 N ATOM 52 CA LYS B 3 6.730 19.579 -6.430 1.00 1.38 C ATOM 53 C LYS B 3 7.243 19.307 -5.006 1.00 1.27 C ATOM 54 O LYS B 3 7.345 18.159 -4.569 1.00 1.28 O ATOM 55 CB LYS B 3 5.318 19.007 -6.616 1.00 1.12 C ATOM 56 CG LYS B 3 4.731 19.282 -7.994 1.00 1.25 C ATOM 57 CD LYS B 3 3.362 18.640 -8.169 1.00 1.05 C ATOM 58 CE LYS B 3 2.316 19.290 -7.276 1.00 0.95 C ATOM 59 NZ LYS B 3 0.957 18.729 -7.514 1.00 0.90 N ATOM 0 H LYS B 3 8.084 19.762 -8.027 1.00 1.65 H new ATOM 0 HA LYS B 3 6.684 20.660 -6.565 1.00 1.38 H new ATOM 0 HB2 LYS B 3 5.345 17.930 -6.449 1.00 1.12 H new ATOM 0 HB3 LYS B 3 4.660 19.431 -5.858 1.00 1.12 H new ATOM 0 HG2 LYS B 3 4.649 20.358 -8.145 1.00 1.25 H new ATOM 0 HG3 LYS B 3 5.409 18.904 -8.759 1.00 1.25 H new ATOM 0 HD2 LYS B 3 3.052 18.722 -9.211 1.00 1.05 H new ATOM 0 HD3 LYS B 3 3.427 17.577 -7.939 1.00 1.05 H new ATOM 0 HE2 LYS B 3 2.590 19.146 -6.231 1.00 0.95 H new ATOM 0 HE3 LYS B 3 2.302 20.365 -7.456 1.00 0.95 H new ATOM 0 HZ1 LYS B 3 0.242 19.459 -7.321 1.00 0.90 H new ATOM 0 HZ2 LYS B 3 0.878 18.420 -8.504 1.00 0.90 H new ATOM 0 HZ3 LYS B 3 0.802 17.916 -6.884 1.00 0.90 H new ATOM 73 N PRO B 4 7.581 20.376 -4.260 1.00 1.35 N ATOM 74 CA PRO B 4 8.102 20.258 -2.888 1.00 1.29 C ATOM 75 C PRO B 4 7.163 19.505 -1.941 1.00 0.92 C ATOM 76 O PRO B 4 6.088 19.993 -1.595 1.00 0.93 O ATOM 77 CB PRO B 4 8.263 21.714 -2.428 1.00 1.59 C ATOM 78 CG PRO B 4 7.469 22.530 -3.394 1.00 1.79 C ATOM 79 CD PRO B 4 7.496 21.778 -4.693 1.00 1.69 C ATOM 0 HA PRO B 4 9.027 19.682 -2.873 1.00 1.29 H new ATOM 0 HB2 PRO B 4 7.897 21.846 -1.410 1.00 1.59 H new ATOM 0 HB3 PRO B 4 9.311 22.013 -2.431 1.00 1.59 H new ATOM 0 HG2 PRO B 4 6.446 22.664 -3.042 1.00 1.79 H new ATOM 0 HG3 PRO B 4 7.899 23.525 -3.510 1.00 1.79 H new ATOM 0 HD2 PRO B 4 6.600 21.964 -5.286 1.00 1.69 H new ATOM 0 HD3 PRO B 4 8.350 22.063 -5.307 1.00 1.69 H new ATOM 87 N LEU B 5 7.600 18.311 -1.525 1.00 0.93 N ATOM 88 CA LEU B 5 6.835 17.458 -0.604 1.00 0.98 C ATOM 89 C LEU B 5 5.402 17.210 -1.092 1.00 0.86 C ATOM 90 O LEU B 5 4.473 17.112 -0.293 1.00 1.03 O ATOM 91 CB LEU B 5 6.808 18.062 0.810 1.00 1.15 C ATOM 92 CG LEU B 5 8.108 17.943 1.620 1.00 1.38 C ATOM 93 CD1 LEU B 5 8.591 16.501 1.649 1.00 1.71 C ATOM 94 CD2 LEU B 5 9.192 18.863 1.070 1.00 1.29 C ATOM 0 H LEU B 5 8.491 17.908 -1.815 1.00 0.93 H new ATOM 0 HA LEU B 5 7.346 16.496 -0.574 1.00 0.98 H new ATOM 0 HB2 LEU B 5 6.551 19.118 0.727 1.00 1.15 H new ATOM 0 HB3 LEU B 5 6.008 17.582 1.373 1.00 1.15 H new ATOM 0 HG LEU B 5 7.894 18.257 2.642 1.00 1.38 H new ATOM 0 HD11 LEU B 5 9.513 16.438 2.227 1.00 1.71 H new ATOM 0 HD12 LEU B 5 7.830 15.871 2.109 1.00 1.71 H new ATOM 0 HD13 LEU B 5 8.777 16.159 0.631 1.00 1.71 H new ATOM 0 HD21 LEU B 5 10.098 18.754 1.666 1.00 1.29 H new ATOM 0 HD22 LEU B 5 9.404 18.597 0.035 1.00 1.29 H new ATOM 0 HD23 LEU B 5 8.850 19.897 1.116 1.00 1.29 H new ATOM 106 N PHE B 6 5.229 17.105 -2.406 1.00 0.69 N ATOM 107 CA PHE B 6 3.908 16.871 -2.980 1.00 0.58 C ATOM 108 C PHE B 6 4.029 16.236 -4.367 1.00 0.55 C ATOM 109 O PHE B 6 3.487 16.744 -5.349 1.00 0.53 O ATOM 110 CB PHE B 6 3.124 18.188 -3.058 1.00 0.62 C ATOM 111 CG PHE B 6 1.634 18.002 -3.157 1.00 0.69 C ATOM 112 CD1 PHE B 6 0.965 17.161 -2.280 1.00 0.82 C ATOM 113 CD2 PHE B 6 0.902 18.671 -4.124 1.00 0.85 C ATOM 114 CE1 PHE B 6 -0.404 16.991 -2.368 1.00 1.05 C ATOM 115 CE2 PHE B 6 -0.467 18.506 -4.215 1.00 1.05 C ATOM 116 CZ PHE B 6 -1.121 17.665 -3.337 1.00 1.13 C ATOM 0 H PHE B 6 5.982 17.178 -3.090 1.00 0.69 H new ATOM 0 HA PHE B 6 3.366 16.180 -2.334 1.00 0.58 H new ATOM 0 HB2 PHE B 6 3.348 18.787 -2.175 1.00 0.62 H new ATOM 0 HB3 PHE B 6 3.468 18.755 -3.923 1.00 0.62 H new ATOM 0 HD1 PHE B 6 1.520 16.633 -1.519 1.00 0.82 H new ATOM 0 HD2 PHE B 6 1.407 19.329 -4.815 1.00 0.85 H new ATOM 0 HE1 PHE B 6 -0.912 16.332 -1.680 1.00 1.05 H new ATOM 0 HE2 PHE B 6 -1.025 19.035 -4.973 1.00 1.05 H new ATOM 0 HZ PHE B 6 -2.191 17.534 -3.408 1.00 1.13 H new ATOM 126 N TYR B 7 4.746 15.115 -4.431 1.00 0.64 N ATOM 127 CA TYR B 7 4.963 14.375 -5.681 1.00 0.73 C ATOM 128 C TYR B 7 3.687 13.676 -6.181 1.00 0.64 C ATOM 129 O TYR B 7 3.686 12.480 -6.468 1.00 0.76 O ATOM 130 CB TYR B 7 6.093 13.353 -5.486 1.00 0.93 C ATOM 131 CG TYR B 7 6.087 12.669 -4.131 1.00 1.01 C ATOM 132 CD1 TYR B 7 4.981 11.949 -3.687 1.00 1.03 C ATOM 133 CD2 TYR B 7 7.192 12.750 -3.293 1.00 1.16 C ATOM 134 CE1 TYR B 7 4.979 11.335 -2.449 1.00 1.18 C ATOM 135 CE2 TYR B 7 7.197 12.138 -2.054 1.00 1.27 C ATOM 136 CZ TYR B 7 6.087 11.432 -1.637 1.00 1.27 C ATOM 137 OH TYR B 7 6.089 10.824 -0.403 1.00 1.44 O ATOM 0 H TYR B 7 5.195 14.691 -3.619 1.00 0.64 H new ATOM 0 HA TYR B 7 5.246 15.097 -6.447 1.00 0.73 H new ATOM 0 HB2 TYR B 7 6.019 12.593 -6.264 1.00 0.93 H new ATOM 0 HB3 TYR B 7 7.050 13.856 -5.622 1.00 0.93 H new ATOM 0 HD1 TYR B 7 4.110 11.869 -4.321 1.00 1.03 H new ATOM 0 HD2 TYR B 7 8.063 13.301 -3.616 1.00 1.16 H new ATOM 0 HE1 TYR B 7 4.112 10.781 -2.120 1.00 1.18 H new ATOM 0 HE2 TYR B 7 8.065 12.212 -1.415 1.00 1.27 H new ATOM 0 HH TYR B 7 6.947 10.989 0.041 1.00 1.44 H new ATOM 147 N THR B 8 2.607 14.438 -6.280 1.00 0.49 N ATOM 148 CA THR B 8 1.319 13.920 -6.735 1.00 0.44 C ATOM 149 C THR B 8 0.442 15.039 -7.291 1.00 0.34 C ATOM 150 O THR B 8 0.533 16.188 -6.851 1.00 0.35 O ATOM 151 CB THR B 8 0.552 13.205 -5.597 1.00 0.54 C ATOM 152 OG1 THR B 8 -0.806 12.962 -5.993 1.00 0.55 O ATOM 153 CG2 THR B 8 0.572 14.024 -4.314 1.00 0.57 C ATOM 0 H THR B 8 2.596 15.431 -6.048 1.00 0.49 H new ATOM 0 HA THR B 8 1.536 13.198 -7.522 1.00 0.44 H new ATOM 0 HB THR B 8 1.052 12.256 -5.404 1.00 0.54 H new ATOM 0 HG1 THR B 8 -1.414 13.303 -5.304 1.00 0.55 H new ATOM 0 HG21 THR B 8 0.025 13.493 -3.535 1.00 0.57 H new ATOM 0 HG22 THR B 8 1.603 14.175 -3.994 1.00 0.57 H new ATOM 0 HG23 THR B 8 0.103 14.991 -4.493 1.00 0.57 H new ATOM 161 N ILE B 9 -0.404 14.702 -8.261 1.00 0.36 N ATOM 162 CA ILE B 9 -1.302 15.682 -8.873 1.00 0.39 C ATOM 163 C ILE B 9 -2.252 16.277 -7.829 1.00 0.40 C ATOM 164 O ILE B 9 -2.464 17.490 -7.781 1.00 0.49 O ATOM 165 CB ILE B 9 -2.128 15.048 -10.014 1.00 0.49 C ATOM 166 CG1 ILE B 9 -1.199 14.375 -11.029 1.00 0.57 C ATOM 167 CG2 ILE B 9 -2.993 16.102 -10.697 1.00 0.63 C ATOM 168 CD1 ILE B 9 -1.931 13.637 -12.131 1.00 0.69 C ATOM 0 H ILE B 9 -0.488 13.759 -8.641 1.00 0.36 H new ATOM 0 HA ILE B 9 -0.681 16.476 -9.287 1.00 0.39 H new ATOM 0 HB ILE B 9 -2.785 14.290 -9.588 1.00 0.49 H new ATOM 0 HG12 ILE B 9 -0.556 15.132 -11.477 1.00 0.57 H new ATOM 0 HG13 ILE B 9 -0.549 13.674 -10.504 1.00 0.57 H new ATOM 0 HG21 ILE B 9 -3.568 15.637 -11.498 1.00 0.63 H new ATOM 0 HG22 ILE B 9 -3.675 16.541 -9.969 1.00 0.63 H new ATOM 0 HG23 ILE B 9 -2.355 16.882 -11.113 1.00 0.63 H new ATOM 0 HD11 ILE B 9 -1.207 13.187 -12.810 1.00 0.69 H new ATOM 0 HD12 ILE B 9 -2.554 12.856 -11.695 1.00 0.69 H new ATOM 0 HD13 ILE B 9 -2.560 14.336 -12.682 1.00 0.69 H new ATOM 180 N ASN B 10 -2.799 15.411 -6.979 1.00 0.40 N ATOM 181 CA ASN B 10 -3.708 15.837 -5.918 1.00 0.51 C ATOM 182 C ASN B 10 -3.827 14.764 -4.823 1.00 0.56 C ATOM 183 O ASN B 10 -2.884 14.009 -4.580 1.00 0.58 O ATOM 184 CB ASN B 10 -5.088 16.186 -6.497 1.00 0.63 C ATOM 185 CG ASN B 10 -5.650 15.098 -7.390 1.00 0.62 C ATOM 186 OD1 ASN B 10 -5.847 13.967 -6.963 1.00 0.64 O ATOM 187 ND2 ASN B 10 -5.919 15.432 -8.639 1.00 0.67 N ATOM 0 H ASN B 10 -2.627 14.406 -7.005 1.00 0.40 H new ATOM 0 HA ASN B 10 -3.293 16.734 -5.458 1.00 0.51 H new ATOM 0 HB2 ASN B 10 -5.783 16.371 -5.678 1.00 0.63 H new ATOM 0 HB3 ASN B 10 -5.013 17.112 -7.066 1.00 0.63 H new ATOM 0 HD21 ASN B 10 -6.303 14.739 -9.281 1.00 0.67 H new ATOM 0 HD22 ASN B 10 -5.743 16.383 -8.962 1.00 0.67 H new ATOM 194 N LEU B 11 -4.980 14.714 -4.155 1.00 0.66 N ATOM 195 CA LEU B 11 -5.212 13.751 -3.072 1.00 0.75 C ATOM 196 C LEU B 11 -5.746 12.398 -3.569 1.00 0.74 C ATOM 197 O LEU B 11 -5.650 11.395 -2.860 1.00 0.80 O ATOM 198 CB LEU B 11 -6.185 14.341 -2.051 1.00 0.90 C ATOM 199 CG LEU B 11 -5.709 15.623 -1.362 1.00 0.98 C ATOM 200 CD1 LEU B 11 -6.780 16.147 -0.418 1.00 1.15 C ATOM 201 CD2 LEU B 11 -4.409 15.376 -0.609 1.00 1.02 C ATOM 0 H LEU B 11 -5.771 15.330 -4.344 1.00 0.66 H new ATOM 0 HA LEU B 11 -4.243 13.561 -2.610 1.00 0.75 H new ATOM 0 HB2 LEU B 11 -7.131 14.546 -2.551 1.00 0.90 H new ATOM 0 HB3 LEU B 11 -6.385 13.590 -1.287 1.00 0.90 H new ATOM 0 HG LEU B 11 -5.523 16.376 -2.128 1.00 0.98 H new ATOM 0 HD11 LEU B 11 -6.426 17.058 0.064 1.00 1.15 H new ATOM 0 HD12 LEU B 11 -7.688 16.363 -0.982 1.00 1.15 H new ATOM 0 HD13 LEU B 11 -6.995 15.395 0.341 1.00 1.15 H new ATOM 0 HD21 LEU B 11 -4.087 16.299 -0.126 1.00 1.02 H new ATOM 0 HD22 LEU B 11 -4.567 14.607 0.147 1.00 1.02 H new ATOM 0 HD23 LEU B 11 -3.641 15.045 -1.308 1.00 1.02 H new ATOM 213 N ILE B 12 -6.321 12.370 -4.768 1.00 0.69 N ATOM 214 CA ILE B 12 -6.878 11.155 -5.329 1.00 0.72 C ATOM 215 C ILE B 12 -5.808 10.084 -5.584 1.00 0.68 C ATOM 216 O ILE B 12 -6.002 8.915 -5.244 1.00 0.71 O ATOM 217 CB ILE B 12 -7.609 11.493 -6.639 1.00 0.75 C ATOM 218 CG1 ILE B 12 -8.809 12.408 -6.364 1.00 0.86 C ATOM 219 CG2 ILE B 12 -8.045 10.237 -7.345 1.00 0.83 C ATOM 220 CD1 ILE B 12 -9.834 11.810 -5.420 1.00 0.98 C ATOM 0 H ILE B 12 -6.411 13.188 -5.371 1.00 0.69 H new ATOM 0 HA ILE B 12 -7.576 10.740 -4.602 1.00 0.72 H new ATOM 0 HB ILE B 12 -6.916 12.024 -7.292 1.00 0.75 H new ATOM 0 HG12 ILE B 12 -8.449 13.348 -5.945 1.00 0.86 H new ATOM 0 HG13 ILE B 12 -9.296 12.646 -7.310 1.00 0.86 H new ATOM 0 HG21 ILE B 12 -8.560 10.499 -8.269 1.00 0.83 H new ATOM 0 HG22 ILE B 12 -7.171 9.628 -7.577 1.00 0.83 H new ATOM 0 HG23 ILE B 12 -8.720 9.673 -6.701 1.00 0.83 H new ATOM 0 HD11 ILE B 12 -10.651 12.517 -5.275 1.00 0.98 H new ATOM 0 HD12 ILE B 12 -10.224 10.885 -5.845 1.00 0.98 H new ATOM 0 HD13 ILE B 12 -9.364 11.598 -4.460 1.00 0.98 H new ATOM 232 N ILE B 13 -4.683 10.488 -6.179 1.00 0.64 N ATOM 233 CA ILE B 13 -3.586 9.558 -6.482 1.00 0.68 C ATOM 234 C ILE B 13 -3.127 8.783 -5.231 1.00 0.70 C ATOM 235 O ILE B 13 -3.208 7.554 -5.210 1.00 0.73 O ATOM 236 CB ILE B 13 -2.373 10.277 -7.137 1.00 0.69 C ATOM 237 CG1 ILE B 13 -2.712 10.757 -8.556 1.00 0.70 C ATOM 238 CG2 ILE B 13 -1.155 9.362 -7.176 1.00 0.78 C ATOM 239 CD1 ILE B 13 -3.606 11.978 -8.605 1.00 0.69 C ATOM 0 H ILE B 13 -4.505 11.452 -6.461 1.00 0.64 H new ATOM 0 HA ILE B 13 -3.986 8.843 -7.201 1.00 0.68 H new ATOM 0 HB ILE B 13 -2.139 11.148 -6.524 1.00 0.69 H new ATOM 0 HG12 ILE B 13 -1.784 10.979 -9.083 1.00 0.70 H new ATOM 0 HG13 ILE B 13 -3.198 9.944 -9.095 1.00 0.70 H new ATOM 0 HG21 ILE B 13 -0.320 9.888 -7.639 1.00 0.78 H new ATOM 0 HG22 ILE B 13 -0.884 9.073 -6.160 1.00 0.78 H new ATOM 0 HG23 ILE B 13 -1.389 8.470 -7.757 1.00 0.78 H new ATOM 0 HD11 ILE B 13 -3.795 12.249 -9.644 1.00 0.69 H new ATOM 0 HD12 ILE B 13 -4.551 11.757 -8.110 1.00 0.69 H new ATOM 0 HD13 ILE B 13 -3.116 12.808 -8.097 1.00 0.69 H new ATOM 251 N PRO B 14 -2.653 9.470 -4.161 1.00 0.73 N ATOM 252 CA PRO B 14 -2.215 8.792 -2.933 1.00 0.81 C ATOM 253 C PRO B 14 -3.315 7.910 -2.340 1.00 0.80 C ATOM 254 O PRO B 14 -3.051 6.790 -1.908 1.00 0.86 O ATOM 255 CB PRO B 14 -1.860 9.936 -1.973 1.00 0.87 C ATOM 256 CG PRO B 14 -2.465 11.161 -2.567 1.00 0.80 C ATOM 257 CD PRO B 14 -2.509 10.930 -4.050 1.00 0.73 C ATOM 0 HA PRO B 14 -1.377 8.121 -3.122 1.00 0.81 H new ATOM 0 HB2 PRO B 14 -2.256 9.748 -0.975 1.00 0.87 H new ATOM 0 HB3 PRO B 14 -0.780 10.042 -1.872 1.00 0.87 H new ATOM 0 HG2 PRO B 14 -3.466 11.333 -2.170 1.00 0.80 H new ATOM 0 HG3 PRO B 14 -1.871 12.043 -2.328 1.00 0.80 H new ATOM 0 HD2 PRO B 14 -3.345 11.453 -4.514 1.00 0.73 H new ATOM 0 HD3 PRO B 14 -1.601 11.283 -4.539 1.00 0.73 H new ATOM 265 N CYS B 15 -4.555 8.409 -2.346 1.00 0.77 N ATOM 266 CA CYS B 15 -5.692 7.647 -1.825 1.00 0.80 C ATOM 267 C CYS B 15 -5.849 6.321 -2.574 1.00 0.78 C ATOM 268 O CYS B 15 -5.979 5.261 -1.958 1.00 0.82 O ATOM 269 CB CYS B 15 -6.982 8.461 -1.936 1.00 0.83 C ATOM 270 SG CYS B 15 -8.458 7.588 -1.360 1.00 0.93 S ATOM 0 H CYS B 15 -4.795 9.333 -2.704 1.00 0.77 H new ATOM 0 HA CYS B 15 -5.498 7.433 -0.774 1.00 0.80 H new ATOM 0 HB2 CYS B 15 -6.869 9.380 -1.361 1.00 0.83 H new ATOM 0 HB3 CYS B 15 -7.127 8.751 -2.977 1.00 0.83 H new ATOM 0 HG CYS B 15 -9.497 8.358 -1.492 1.00 0.93 H new ATOM 276 N VAL B 16 -5.813 6.385 -3.906 1.00 0.76 N ATOM 277 CA VAL B 16 -5.925 5.212 -4.738 1.00 0.80 C ATOM 278 C VAL B 16 -4.741 4.267 -4.515 1.00 0.83 C ATOM 279 O VAL B 16 -4.928 3.064 -4.331 1.00 0.86 O ATOM 280 CB VAL B 16 -6.008 5.634 -6.214 1.00 0.85 C ATOM 281 CG1 VAL B 16 -5.807 4.449 -7.120 1.00 0.98 C ATOM 282 CG2 VAL B 16 -7.342 6.306 -6.502 1.00 0.90 C ATOM 0 H VAL B 16 -5.705 7.256 -4.426 1.00 0.76 H new ATOM 0 HA VAL B 16 -6.834 4.675 -4.467 1.00 0.80 H new ATOM 0 HB VAL B 16 -5.211 6.351 -6.409 1.00 0.85 H new ATOM 0 HG11 VAL B 16 -5.870 4.771 -8.159 1.00 0.98 H new ATOM 0 HG12 VAL B 16 -4.826 4.011 -6.934 1.00 0.98 H new ATOM 0 HG13 VAL B 16 -6.579 3.705 -6.923 1.00 0.98 H new ATOM 0 HG21 VAL B 16 -7.383 6.598 -7.551 1.00 0.90 H new ATOM 0 HG22 VAL B 16 -8.154 5.611 -6.287 1.00 0.90 H new ATOM 0 HG23 VAL B 16 -7.446 7.191 -5.875 1.00 0.90 H new ATOM 292 N LEU B 17 -3.526 4.819 -4.515 1.00 0.87 N ATOM 293 CA LEU B 17 -2.319 4.020 -4.296 1.00 0.97 C ATOM 294 C LEU B 17 -2.364 3.297 -2.946 1.00 0.96 C ATOM 295 O LEU B 17 -2.161 2.084 -2.883 1.00 1.00 O ATOM 296 CB LEU B 17 -1.071 4.903 -4.379 1.00 1.06 C ATOM 297 CG LEU B 17 -0.435 5.018 -5.771 1.00 1.17 C ATOM 298 CD1 LEU B 17 -1.453 5.479 -6.804 1.00 1.11 C ATOM 299 CD2 LEU B 17 0.746 5.971 -5.728 1.00 1.28 C ATOM 0 H LEU B 17 -3.352 5.813 -4.664 1.00 0.87 H new ATOM 0 HA LEU B 17 -2.274 3.266 -5.081 1.00 0.97 H new ATOM 0 HB2 LEU B 17 -1.331 5.904 -4.034 1.00 1.06 H new ATOM 0 HB3 LEU B 17 -0.324 4.512 -3.688 1.00 1.06 H new ATOM 0 HG LEU B 17 -0.082 4.030 -6.067 1.00 1.17 H new ATOM 0 HD11 LEU B 17 -0.974 5.551 -7.780 1.00 1.11 H new ATOM 0 HD12 LEU B 17 -2.271 4.761 -6.854 1.00 1.11 H new ATOM 0 HD13 LEU B 17 -1.844 6.456 -6.519 1.00 1.11 H new ATOM 0 HD21 LEU B 17 1.190 6.045 -6.721 1.00 1.28 H new ATOM 0 HD22 LEU B 17 0.407 6.956 -5.407 1.00 1.28 H new ATOM 0 HD23 LEU B 17 1.490 5.597 -5.025 1.00 1.28 H new ATOM 311 N ILE B 18 -2.652 4.034 -1.873 1.00 0.94 N ATOM 312 CA ILE B 18 -2.738 3.441 -0.539 1.00 0.99 C ATOM 313 C ILE B 18 -3.846 2.383 -0.483 1.00 0.90 C ATOM 314 O ILE B 18 -3.637 1.287 0.040 1.00 0.95 O ATOM 315 CB ILE B 18 -2.989 4.517 0.538 1.00 1.05 C ATOM 316 CG1 ILE B 18 -1.830 5.521 0.559 1.00 1.14 C ATOM 317 CG2 ILE B 18 -3.174 3.881 1.912 1.00 1.17 C ATOM 318 CD1 ILE B 18 -0.493 4.913 0.933 1.00 1.31 C ATOM 0 H ILE B 18 -2.829 5.038 -1.901 1.00 0.94 H new ATOM 0 HA ILE B 18 -1.780 2.963 -0.333 1.00 0.99 H new ATOM 0 HB ILE B 18 -3.908 5.047 0.288 1.00 1.05 H new ATOM 0 HG12 ILE B 18 -1.745 5.982 -0.425 1.00 1.14 H new ATOM 0 HG13 ILE B 18 -2.066 6.317 1.265 1.00 1.14 H new ATOM 0 HG21 ILE B 18 -3.349 4.661 2.653 1.00 1.17 H new ATOM 0 HG22 ILE B 18 -4.028 3.205 1.888 1.00 1.17 H new ATOM 0 HG23 ILE B 18 -2.277 3.323 2.178 1.00 1.17 H new ATOM 0 HD11 ILE B 18 0.274 5.688 0.925 1.00 1.31 H new ATOM 0 HD12 ILE B 18 -0.558 4.477 1.930 1.00 1.31 H new ATOM 0 HD13 ILE B 18 -0.232 4.137 0.213 1.00 1.31 H new ATOM 330 N THR B 19 -5.013 2.706 -1.047 1.00 0.82 N ATOM 331 CA THR B 19 -6.139 1.765 -1.073 1.00 0.80 C ATOM 332 C THR B 19 -5.764 0.494 -1.839 1.00 0.79 C ATOM 333 O THR B 19 -5.998 -0.620 -1.364 1.00 0.80 O ATOM 334 CB THR B 19 -7.397 2.391 -1.719 1.00 0.81 C ATOM 335 OG1 THR B 19 -7.734 3.616 -1.056 1.00 0.86 O ATOM 336 CG2 THR B 19 -8.581 1.437 -1.644 1.00 0.88 C ATOM 0 H THR B 19 -5.204 3.605 -1.489 1.00 0.82 H new ATOM 0 HA THR B 19 -6.368 1.517 -0.037 1.00 0.80 H new ATOM 0 HB THR B 19 -7.172 2.590 -2.767 1.00 0.81 H new ATOM 0 HG1 THR B 19 -7.112 4.320 -1.335 1.00 0.86 H new ATOM 0 HG21 THR B 19 -9.452 1.902 -2.105 1.00 0.88 H new ATOM 0 HG22 THR B 19 -8.339 0.515 -2.172 1.00 0.88 H new ATOM 0 HG23 THR B 19 -8.800 1.211 -0.601 1.00 0.88 H new ATOM 344 N SER B 20 -5.165 0.670 -3.017 1.00 0.84 N ATOM 345 CA SER B 20 -4.741 -0.461 -3.846 1.00 0.93 C ATOM 346 C SER B 20 -3.724 -1.328 -3.107 1.00 0.96 C ATOM 347 O SER B 20 -3.895 -2.543 -3.007 1.00 0.97 O ATOM 348 CB SER B 20 -4.140 0.032 -5.166 1.00 1.07 C ATOM 349 OG SER B 20 -3.693 -1.052 -5.963 1.00 1.22 O ATOM 0 H SER B 20 -4.962 1.585 -3.420 1.00 0.84 H new ATOM 0 HA SER B 20 -5.623 -1.064 -4.062 1.00 0.93 H new ATOM 0 HB2 SER B 20 -4.885 0.607 -5.715 1.00 1.07 H new ATOM 0 HB3 SER B 20 -3.306 0.704 -4.961 1.00 1.07 H new ATOM 0 HG SER B 20 -3.316 -0.709 -6.800 1.00 1.22 H new ATOM 355 N LEU B 21 -2.676 -0.694 -2.570 1.00 1.03 N ATOM 356 CA LEU B 21 -1.645 -1.414 -1.820 1.00 1.15 C ATOM 357 C LEU B 21 -2.255 -2.142 -0.622 1.00 1.06 C ATOM 358 O LEU B 21 -1.972 -3.328 -0.391 1.00 1.11 O ATOM 359 CB LEU B 21 -0.546 -0.452 -1.352 1.00 1.30 C ATOM 360 CG LEU B 21 0.630 -0.273 -2.320 1.00 1.49 C ATOM 361 CD1 LEU B 21 0.149 0.151 -3.700 1.00 1.45 C ATOM 362 CD2 LEU B 21 1.611 0.747 -1.766 1.00 1.65 C ATOM 0 H LEU B 21 -2.521 0.312 -2.641 1.00 1.03 H new ATOM 0 HA LEU B 21 -1.200 -2.155 -2.484 1.00 1.15 H new ATOM 0 HB2 LEU B 21 -0.995 0.524 -1.169 1.00 1.30 H new ATOM 0 HB3 LEU B 21 -0.158 -0.808 -0.398 1.00 1.30 H new ATOM 0 HG LEU B 21 1.134 -1.234 -2.422 1.00 1.49 H new ATOM 0 HD11 LEU B 21 1.006 0.270 -4.363 1.00 1.45 H new ATOM 0 HD12 LEU B 21 -0.519 -0.611 -4.102 1.00 1.45 H new ATOM 0 HD13 LEU B 21 -0.385 1.098 -3.624 1.00 1.45 H new ATOM 0 HD21 LEU B 21 2.442 0.867 -2.461 1.00 1.65 H new ATOM 0 HD22 LEU B 21 1.106 1.704 -1.636 1.00 1.65 H new ATOM 0 HD23 LEU B 21 1.989 0.403 -0.804 1.00 1.65 H new ATOM 374 N ALA B 22 -3.118 -1.444 0.125 1.00 0.98 N ATOM 375 CA ALA B 22 -3.778 -2.055 1.271 1.00 0.97 C ATOM 376 C ALA B 22 -4.570 -3.269 0.828 1.00 0.84 C ATOM 377 O ALA B 22 -4.310 -4.353 1.290 1.00 0.87 O ATOM 378 CB ALA B 22 -4.686 -1.076 2.000 1.00 0.99 C ATOM 0 H ALA B 22 -3.369 -0.470 -0.044 1.00 0.98 H new ATOM 0 HA ALA B 22 -3.000 -2.361 1.971 1.00 0.97 H new ATOM 0 HB1 ALA B 22 -5.156 -1.577 2.846 1.00 0.99 H new ATOM 0 HB2 ALA B 22 -4.097 -0.232 2.359 1.00 0.99 H new ATOM 0 HB3 ALA B 22 -5.456 -0.717 1.318 1.00 0.99 H new ATOM 384 N ILE B 23 -5.503 -3.083 -0.101 1.00 0.75 N ATOM 385 CA ILE B 23 -6.310 -4.195 -0.627 1.00 0.71 C ATOM 386 C ILE B 23 -5.423 -5.343 -1.133 1.00 0.76 C ATOM 387 O ILE B 23 -5.744 -6.511 -0.936 1.00 0.75 O ATOM 388 CB ILE B 23 -7.238 -3.704 -1.765 1.00 0.77 C ATOM 389 CG1 ILE B 23 -8.302 -2.749 -1.213 1.00 0.82 C ATOM 390 CG2 ILE B 23 -7.892 -4.870 -2.495 1.00 0.87 C ATOM 391 CD1 ILE B 23 -9.163 -3.351 -0.123 1.00 0.89 C ATOM 0 H ILE B 23 -5.724 -2.175 -0.509 1.00 0.75 H new ATOM 0 HA ILE B 23 -6.921 -4.573 0.193 1.00 0.71 H new ATOM 0 HB ILE B 23 -6.624 -3.166 -2.487 1.00 0.77 H new ATOM 0 HG12 ILE B 23 -7.809 -1.859 -0.822 1.00 0.82 H new ATOM 0 HG13 ILE B 23 -8.944 -2.425 -2.032 1.00 0.82 H new ATOM 0 HG21 ILE B 23 -8.536 -4.488 -3.287 1.00 0.87 H new ATOM 0 HG22 ILE B 23 -7.121 -5.506 -2.930 1.00 0.87 H new ATOM 0 HG23 ILE B 23 -8.488 -5.452 -1.791 1.00 0.87 H new ATOM 0 HD11 ILE B 23 -9.891 -2.613 0.215 1.00 0.89 H new ATOM 0 HD12 ILE B 23 -9.686 -4.224 -0.513 1.00 0.89 H new ATOM 0 HD13 ILE B 23 -8.533 -3.650 0.715 1.00 0.89 H new ATOM 403 N LEU B 24 -4.299 -5.004 -1.765 1.00 0.88 N ATOM 404 CA LEU B 24 -3.368 -6.017 -2.264 1.00 1.03 C ATOM 405 C LEU B 24 -2.836 -6.879 -1.110 1.00 1.03 C ATOM 406 O LEU B 24 -2.801 -8.105 -1.203 1.00 1.07 O ATOM 407 CB LEU B 24 -2.205 -5.347 -3.002 1.00 1.21 C ATOM 408 CG LEU B 24 -1.186 -6.303 -3.625 1.00 1.42 C ATOM 409 CD1 LEU B 24 -1.834 -7.140 -4.717 1.00 1.49 C ATOM 410 CD2 LEU B 24 -0.001 -5.527 -4.177 1.00 1.63 C ATOM 0 H LEU B 24 -4.012 -4.042 -1.943 1.00 0.88 H new ATOM 0 HA LEU B 24 -3.903 -6.664 -2.959 1.00 1.03 H new ATOM 0 HB2 LEU B 24 -2.613 -4.714 -3.790 1.00 1.21 H new ATOM 0 HB3 LEU B 24 -1.684 -4.691 -2.305 1.00 1.21 H new ATOM 0 HG LEU B 24 -0.826 -6.977 -2.848 1.00 1.42 H new ATOM 0 HD11 LEU B 24 -1.093 -7.813 -5.147 1.00 1.49 H new ATOM 0 HD12 LEU B 24 -2.651 -7.723 -4.292 1.00 1.49 H new ATOM 0 HD13 LEU B 24 -2.224 -6.484 -5.495 1.00 1.49 H new ATOM 0 HD21 LEU B 24 0.715 -6.221 -4.617 1.00 1.63 H new ATOM 0 HD22 LEU B 24 -0.346 -4.830 -4.940 1.00 1.63 H new ATOM 0 HD23 LEU B 24 0.479 -4.973 -3.370 1.00 1.63 H new ATOM 422 N VAL B 25 -2.436 -6.226 -0.019 1.00 1.05 N ATOM 423 CA VAL B 25 -1.926 -6.937 1.163 1.00 1.13 C ATOM 424 C VAL B 25 -3.075 -7.484 2.028 1.00 0.98 C ATOM 425 O VAL B 25 -2.990 -8.571 2.599 1.00 1.01 O ATOM 426 CB VAL B 25 -1.049 -6.001 2.026 1.00 1.32 C ATOM 427 CG1 VAL B 25 -0.503 -6.728 3.247 1.00 1.47 C ATOM 428 CG2 VAL B 25 0.084 -5.419 1.197 1.00 1.49 C ATOM 0 H VAL B 25 -2.453 -5.211 0.075 1.00 1.05 H new ATOM 0 HA VAL B 25 -1.326 -7.773 0.802 1.00 1.13 H new ATOM 0 HB VAL B 25 -1.677 -5.183 2.379 1.00 1.32 H new ATOM 0 HG11 VAL B 25 0.110 -6.044 3.834 1.00 1.47 H new ATOM 0 HG12 VAL B 25 -1.332 -7.088 3.857 1.00 1.47 H new ATOM 0 HG13 VAL B 25 0.104 -7.574 2.925 1.00 1.47 H new ATOM 0 HG21 VAL B 25 0.691 -4.763 1.820 1.00 1.49 H new ATOM 0 HG22 VAL B 25 0.704 -6.228 0.810 1.00 1.49 H new ATOM 0 HG23 VAL B 25 -0.330 -4.849 0.365 1.00 1.49 H new ATOM 438 N PHE B 26 -4.133 -6.693 2.117 1.00 0.87 N ATOM 439 CA PHE B 26 -5.326 -6.999 2.894 1.00 0.81 C ATOM 440 C PHE B 26 -6.244 -7.986 2.167 1.00 0.65 C ATOM 441 O PHE B 26 -5.858 -9.112 1.858 1.00 0.62 O ATOM 442 CB PHE B 26 -6.085 -5.686 3.156 1.00 0.87 C ATOM 443 CG PHE B 26 -5.488 -4.813 4.232 1.00 1.09 C ATOM 444 CD1 PHE B 26 -4.111 -4.695 4.376 1.00 1.21 C ATOM 445 CD2 PHE B 26 -6.307 -4.107 5.099 1.00 1.27 C ATOM 446 CE1 PHE B 26 -3.567 -3.895 5.361 1.00 1.43 C ATOM 447 CE2 PHE B 26 -5.767 -3.305 6.087 1.00 1.49 C ATOM 448 CZ PHE B 26 -4.396 -3.201 6.219 1.00 1.55 C ATOM 0 H PHE B 26 -4.188 -5.795 1.637 1.00 0.87 H new ATOM 0 HA PHE B 26 -5.021 -7.467 3.830 1.00 0.81 H new ATOM 0 HB2 PHE B 26 -6.128 -5.116 2.228 1.00 0.87 H new ATOM 0 HB3 PHE B 26 -7.112 -5.925 3.431 1.00 0.87 H new ATOM 0 HD1 PHE B 26 -3.457 -5.237 3.708 1.00 1.21 H new ATOM 0 HD2 PHE B 26 -7.380 -4.184 5.002 1.00 1.27 H new ATOM 0 HE1 PHE B 26 -2.495 -3.812 5.460 1.00 1.43 H new ATOM 0 HE2 PHE B 26 -6.417 -2.760 6.755 1.00 1.49 H new ATOM 0 HZ PHE B 26 -3.973 -2.577 6.993 1.00 1.55 H new ATOM 458 N TYR B 27 -7.467 -7.525 1.905 1.00 0.66 N ATOM 459 CA TYR B 27 -8.493 -8.312 1.211 1.00 0.68 C ATOM 460 C TYR B 27 -8.691 -9.699 1.837 1.00 0.68 C ATOM 461 O TYR B 27 -8.756 -10.704 1.129 1.00 0.74 O ATOM 462 CB TYR B 27 -8.143 -8.436 -0.271 1.00 0.74 C ATOM 463 CG TYR B 27 -9.234 -7.938 -1.191 1.00 0.88 C ATOM 464 CD1 TYR B 27 -10.093 -6.922 -0.792 1.00 0.92 C ATOM 465 CD2 TYR B 27 -9.398 -8.476 -2.460 1.00 1.05 C ATOM 466 CE1 TYR B 27 -11.087 -6.457 -1.631 1.00 1.09 C ATOM 467 CE2 TYR B 27 -10.390 -8.017 -3.306 1.00 1.21 C ATOM 468 CZ TYR B 27 -11.231 -7.008 -2.887 1.00 1.22 C ATOM 469 OH TYR B 27 -12.219 -6.544 -3.727 1.00 1.41 O ATOM 0 H TYR B 27 -7.778 -6.590 2.169 1.00 0.66 H new ATOM 0 HA TYR B 27 -9.439 -7.781 1.317 1.00 0.68 H new ATOM 0 HB2 TYR B 27 -7.229 -7.877 -0.468 1.00 0.74 H new ATOM 0 HB3 TYR B 27 -7.933 -9.481 -0.501 1.00 0.74 H new ATOM 0 HD1 TYR B 27 -9.982 -6.488 0.191 1.00 0.92 H new ATOM 0 HD2 TYR B 27 -8.740 -9.266 -2.792 1.00 1.05 H new ATOM 0 HE1 TYR B 27 -11.747 -5.667 -1.305 1.00 1.09 H new ATOM 0 HE2 TYR B 27 -10.506 -8.446 -4.290 1.00 1.21 H new ATOM 0 HH TYR B 27 -12.186 -7.036 -4.574 1.00 1.41 H new ATOM 479 N LEU B 28 -8.794 -9.733 3.169 1.00 0.74 N ATOM 480 CA LEU B 28 -8.991 -10.978 3.919 1.00 0.79 C ATOM 481 C LEU B 28 -7.848 -11.980 3.680 1.00 0.60 C ATOM 482 O LEU B 28 -8.042 -13.018 3.042 1.00 0.67 O ATOM 483 CB LEU B 28 -10.339 -11.615 3.563 1.00 1.04 C ATOM 484 CG LEU B 28 -10.836 -12.664 4.556 1.00 1.21 C ATOM 485 CD1 LEU B 28 -11.024 -12.034 5.926 1.00 1.37 C ATOM 486 CD2 LEU B 28 -12.135 -13.290 4.069 1.00 1.52 C ATOM 0 H LEU B 28 -8.743 -8.901 3.757 1.00 0.74 H new ATOM 0 HA LEU B 28 -8.988 -10.721 4.978 1.00 0.79 H new ATOM 0 HB2 LEU B 28 -11.088 -10.827 3.484 1.00 1.04 H new ATOM 0 HB3 LEU B 28 -10.258 -12.077 2.579 1.00 1.04 H new ATOM 0 HG LEU B 28 -10.089 -13.454 4.634 1.00 1.21 H new ATOM 0 HD11 LEU B 28 -11.379 -12.789 6.628 1.00 1.37 H new ATOM 0 HD12 LEU B 28 -10.073 -11.632 6.275 1.00 1.37 H new ATOM 0 HD13 LEU B 28 -11.756 -11.229 5.859 1.00 1.37 H new ATOM 0 HD21 LEU B 28 -12.473 -14.035 4.790 1.00 1.52 H new ATOM 0 HD22 LEU B 28 -12.895 -12.516 3.964 1.00 1.52 H new ATOM 0 HD23 LEU B 28 -11.969 -13.769 3.104 1.00 1.52 H new ATOM 498 N PRO B 29 -6.638 -11.691 4.201 1.00 0.58 N ATOM 499 CA PRO B 29 -5.469 -12.575 4.045 1.00 0.63 C ATOM 500 C PRO B 29 -5.558 -13.844 4.906 1.00 0.62 C ATOM 501 O PRO B 29 -4.623 -14.176 5.639 1.00 0.79 O ATOM 502 CB PRO B 29 -4.306 -11.695 4.505 1.00 0.87 C ATOM 503 CG PRO B 29 -4.913 -10.750 5.481 1.00 0.92 C ATOM 504 CD PRO B 29 -6.312 -10.487 4.993 1.00 0.76 C ATOM 0 HA PRO B 29 -5.373 -12.944 3.024 1.00 0.63 H new ATOM 0 HB2 PRO B 29 -3.518 -12.289 4.967 1.00 0.87 H new ATOM 0 HB3 PRO B 29 -3.855 -11.164 3.667 1.00 0.87 H new ATOM 0 HG2 PRO B 29 -4.924 -11.179 6.483 1.00 0.92 H new ATOM 0 HG3 PRO B 29 -4.339 -9.825 5.536 1.00 0.92 H new ATOM 0 HD2 PRO B 29 -7.007 -10.353 5.822 1.00 0.76 H new ATOM 0 HD3 PRO B 29 -6.361 -9.583 4.386 1.00 0.76 H new ATOM 512 N SER B 30 -6.694 -14.544 4.810 1.00 0.59 N ATOM 513 CA SER B 30 -6.948 -15.780 5.570 1.00 0.67 C ATOM 514 C SER B 30 -6.745 -15.572 7.074 1.00 0.73 C ATOM 515 O SER B 30 -6.101 -16.383 7.744 1.00 0.81 O ATOM 516 CB SER B 30 -6.079 -16.947 5.059 1.00 0.79 C ATOM 517 OG SER B 30 -4.691 -16.707 5.244 1.00 0.88 O ATOM 0 H SER B 30 -7.467 -14.271 4.203 1.00 0.59 H new ATOM 0 HA SER B 30 -7.993 -16.043 5.408 1.00 0.67 H new ATOM 0 HB2 SER B 30 -6.360 -17.862 5.581 1.00 0.79 H new ATOM 0 HB3 SER B 30 -6.279 -17.110 4.000 1.00 0.79 H new ATOM 0 HG SER B 30 -4.567 -15.869 5.737 1.00 0.88 H new ATOM 523 N ASP B 31 -7.302 -14.478 7.599 1.00 0.86 N ATOM 524 CA ASP B 31 -7.189 -14.156 9.022 1.00 1.10 C ATOM 525 C ASP B 31 -7.710 -15.298 9.895 1.00 1.20 C ATOM 526 O ASP B 31 -8.890 -15.648 9.840 1.00 1.38 O ATOM 527 CB ASP B 31 -7.964 -12.877 9.327 1.00 1.35 C ATOM 528 CG ASP B 31 -7.498 -11.715 8.480 1.00 1.30 C ATOM 529 OD1 ASP B 31 -6.351 -11.262 8.669 1.00 1.39 O ATOM 530 OD2 ASP B 31 -8.276 -11.271 7.612 1.00 1.29 O ATOM 0 H ASP B 31 -7.837 -13.799 7.058 1.00 0.86 H new ATOM 0 HA ASP B 31 -6.134 -14.009 9.252 1.00 1.10 H new ATOM 0 HB2 ASP B 31 -9.027 -13.048 9.155 1.00 1.35 H new ATOM 0 HB3 ASP B 31 -7.848 -12.626 10.381 1.00 1.35 H new ATOM 535 N CYS B 32 -6.809 -15.876 10.692 1.00 1.25 N ATOM 536 CA CYS B 32 -7.140 -16.992 11.586 1.00 1.38 C ATOM 537 C CYS B 32 -7.655 -18.213 10.813 1.00 1.29 C ATOM 538 O CYS B 32 -8.441 -19.004 11.338 1.00 1.52 O ATOM 539 CB CYS B 32 -8.171 -16.561 12.637 1.00 1.74 C ATOM 540 SG CYS B 32 -7.590 -15.256 13.749 1.00 2.09 S ATOM 0 H CYS B 32 -5.832 -15.586 10.737 1.00 1.25 H new ATOM 0 HA CYS B 32 -6.218 -17.281 12.090 1.00 1.38 H new ATOM 0 HB2 CYS B 32 -9.071 -16.216 12.128 1.00 1.74 H new ATOM 0 HB3 CYS B 32 -8.454 -17.430 13.231 1.00 1.74 H new ATOM 0 HG CYS B 32 -8.529 -14.959 14.597 1.00 2.09 H new ATOM 546 N GLY B 33 -7.198 -18.368 9.568 1.00 1.12 N ATOM 547 CA GLY B 33 -7.612 -19.498 8.743 1.00 1.32 C ATOM 548 C GLY B 33 -6.944 -20.808 9.143 1.00 1.53 C ATOM 549 O GLY B 33 -6.346 -21.492 8.309 1.00 1.73 O ATOM 0 H GLY B 33 -6.546 -17.728 9.114 1.00 1.12 H new ATOM 0 HA2 GLY B 33 -8.694 -19.613 8.812 1.00 1.32 H new ATOM 0 HA3 GLY B 33 -7.380 -19.283 7.700 1.00 1.32 H new ATOM 553 N GLU B 34 -7.042 -21.156 10.421 1.00 1.61 N ATOM 554 CA GLU B 34 -6.443 -22.384 10.937 1.00 1.86 C ATOM 555 C GLU B 34 -7.326 -23.607 10.648 1.00 2.19 C ATOM 556 O GLU B 34 -7.997 -24.132 11.539 1.00 2.36 O ATOM 557 CB GLU B 34 -6.165 -22.245 12.443 1.00 1.90 C ATOM 558 CG GLU B 34 -5.469 -23.451 13.070 1.00 2.18 C ATOM 559 CD GLU B 34 -4.126 -23.783 12.435 1.00 2.36 C ATOM 560 OE1 GLU B 34 -3.665 -23.028 11.554 1.00 2.28 O ATOM 561 OE2 GLU B 34 -3.534 -24.823 12.804 1.00 2.67 O ATOM 0 H GLU B 34 -7.533 -20.603 11.123 1.00 1.61 H new ATOM 0 HA GLU B 34 -5.496 -22.543 10.421 1.00 1.86 H new ATOM 0 HB2 GLU B 34 -5.550 -21.360 12.606 1.00 1.90 H new ATOM 0 HB3 GLU B 34 -7.109 -22.076 12.960 1.00 1.90 H new ATOM 0 HG2 GLU B 34 -5.321 -23.261 14.133 1.00 2.18 H new ATOM 0 HG3 GLU B 34 -6.123 -24.319 12.989 1.00 2.18 H new ATOM 568 N LYS B 35 -7.308 -24.047 9.384 1.00 2.42 N ATOM 569 CA LYS B 35 -8.089 -25.213 8.927 1.00 2.86 C ATOM 570 C LYS B 35 -9.599 -25.012 9.121 1.00 3.02 C ATOM 571 O LYS B 35 -10.123 -23.969 8.671 1.00 2.93 O ATOM 572 CB LYS B 35 -7.637 -26.503 9.636 1.00 3.09 C ATOM 573 CG LYS B 35 -6.204 -26.929 9.328 1.00 3.20 C ATOM 574 CD LYS B 35 -5.187 -26.094 10.088 1.00 2.91 C ATOM 575 CE LYS B 35 -3.763 -26.509 9.769 1.00 3.20 C ATOM 576 NZ LYS B 35 -2.767 -25.664 10.486 1.00 3.08 N ATOM 577 OXT LYS B 35 -10.249 -25.908 9.706 1.00 3.33 O ATOM 0 H LYS B 35 -6.755 -23.609 8.648 1.00 2.42 H new ATOM 0 HA LYS B 35 -7.898 -25.312 7.859 1.00 2.86 H new ATOM 0 HB2 LYS B 35 -7.737 -26.365 10.712 1.00 3.09 H new ATOM 0 HB3 LYS B 35 -8.311 -27.312 9.354 1.00 3.09 H new ATOM 0 HG2 LYS B 35 -6.075 -27.980 9.585 1.00 3.20 H new ATOM 0 HG3 LYS B 35 -6.021 -26.838 8.257 1.00 3.20 H new ATOM 0 HD2 LYS B 35 -5.323 -25.041 9.839 1.00 2.91 H new ATOM 0 HD3 LYS B 35 -5.363 -26.194 11.159 1.00 2.91 H new ATOM 0 HE2 LYS B 35 -3.619 -27.554 10.044 1.00 3.20 H new ATOM 0 HE3 LYS B 35 -3.595 -26.436 8.694 1.00 3.20 H new ATOM 0 HZ1 LYS B 35 -1.806 -25.989 10.256 1.00 3.08 H new ATOM 0 HZ2 LYS B 35 -2.877 -24.673 10.192 1.00 3.08 H new ATOM 0 HZ3 LYS B 35 -2.922 -25.740 11.512 1.00 3.08 H new TER 591 LYS B 35