USER MOD reduce.3.24.130724 H: found=0, std=0, add=308, rem=0, adj=10 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+ 128:sc= 0.0765 (180deg=-0.0308) USER MOD Single : B 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 THR OG1 : rot 180:sc= 0.607 USER MOD Single : B 10 ASN : amide:sc= -0.136 K(o=-0.14,f=-3.7!) USER MOD Single : B 15 CYS SG : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot 62:sc= 1.28 USER MOD Single : B 20 SER OG : rot 180:sc= 0 USER MOD Single : B 27 TYR OH : rot -74:sc= 1.22 USER MOD Single : B 30 SER OG : rot 102:sc= 1.19 USER MOD Single : B 32 CYS SG : rot 37:sc= 0.0777 USER MOD Single : B 35 LYS NZ :NH3+ 162:sc= 2.41 (180deg=2.11) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -2.955 27.877 -15.703 1.00 1.51 N ATOM 2 CA ARG B 1 -4.083 27.674 -14.751 1.00 1.50 C ATOM 3 C ARG B 1 -3.995 26.310 -14.068 1.00 1.35 C ATOM 4 O ARG B 1 -3.313 25.413 -14.556 1.00 1.27 O ATOM 5 CB ARG B 1 -5.411 27.785 -15.505 1.00 1.47 C ATOM 6 CG ARG B 1 -5.570 26.771 -16.630 1.00 1.29 C ATOM 7 CD ARG B 1 -7.032 26.425 -16.861 1.00 1.33 C ATOM 8 NE ARG B 1 -7.590 25.651 -15.752 1.00 1.28 N ATOM 9 CZ ARG B 1 -8.857 25.328 -15.644 1.00 1.38 C ATOM 10 NH1 ARG B 1 -9.722 25.708 -16.548 1.00 1.55 N ATOM 11 NH2 ARG B 1 -9.255 24.617 -14.626 1.00 1.35 N ATOM 0 H1 ARG B 1 -3.330 28.159 -16.631 1.00 1.51 H new ATOM 0 H2 ARG B 1 -2.326 28.623 -15.342 1.00 1.51 H new ATOM 0 H3 ARG B 1 -2.420 26.991 -15.801 1.00 1.51 H new ATOM 0 HA ARG B 1 -4.024 28.443 -13.981 1.00 1.50 H new ATOM 0 HB2 ARG B 1 -6.231 27.659 -14.797 1.00 1.47 H new ATOM 0 HB3 ARG B 1 -5.499 28.789 -15.919 1.00 1.47 H new ATOM 0 HG2 ARG B 1 -5.140 27.173 -17.548 1.00 1.29 H new ATOM 0 HG3 ARG B 1 -5.014 25.865 -16.387 1.00 1.29 H new ATOM 0 HD2 ARG B 1 -7.607 27.342 -16.989 1.00 1.33 H new ATOM 0 HD3 ARG B 1 -7.129 25.856 -17.786 1.00 1.33 H new ATOM 0 HE ARG B 1 -6.954 25.343 -15.016 1.00 1.28 H new ATOM 0 HH11 ARG B 1 -9.414 26.261 -17.348 1.00 1.55 H new ATOM 0 HH12 ARG B 1 -10.705 25.451 -16.454 1.00 1.55 H new ATOM 0 HH21 ARG B 1 -8.583 24.316 -13.920 1.00 1.35 H new ATOM 0 HH22 ARG B 1 -10.238 24.362 -14.535 1.00 1.35 H new ATOM 27 N ARG B 2 -4.696 26.159 -12.948 1.00 1.38 N ATOM 28 CA ARG B 2 -4.704 24.896 -12.212 1.00 1.27 C ATOM 29 C ARG B 2 -5.556 23.849 -12.938 1.00 1.06 C ATOM 30 O ARG B 2 -6.565 24.185 -13.566 1.00 1.08 O ATOM 31 CB ARG B 2 -5.221 25.112 -10.787 1.00 1.41 C ATOM 32 CG ARG B 2 -4.370 26.078 -9.978 1.00 1.66 C ATOM 33 CD ARG B 2 -4.855 26.197 -8.540 1.00 1.83 C ATOM 34 NE ARG B 2 -4.042 27.133 -7.768 1.00 2.08 N ATOM 35 CZ ARG B 2 -4.197 27.358 -6.482 1.00 2.27 C ATOM 36 NH1 ARG B 2 -5.115 26.723 -5.801 1.00 2.27 N ATOM 37 NH2 ARG B 2 -3.426 28.217 -5.873 1.00 2.50 N ATOM 0 H ARG B 2 -5.266 26.894 -12.529 1.00 1.38 H new ATOM 0 HA ARG B 2 -3.681 24.525 -12.158 1.00 1.27 H new ATOM 0 HB2 ARG B 2 -6.243 25.489 -10.832 1.00 1.41 H new ATOM 0 HB3 ARG B 2 -5.258 24.152 -10.272 1.00 1.41 H new ATOM 0 HG2 ARG B 2 -3.333 25.741 -9.984 1.00 1.66 H new ATOM 0 HG3 ARG B 2 -4.389 27.060 -10.450 1.00 1.66 H new ATOM 0 HD2 ARG B 2 -5.894 26.527 -8.533 1.00 1.83 H new ATOM 0 HD3 ARG B 2 -4.829 25.216 -8.065 1.00 1.83 H new ATOM 0 HE ARG B 2 -3.308 27.644 -8.257 1.00 2.08 H new ATOM 0 HH11 ARG B 2 -5.719 26.046 -6.267 1.00 2.27 H new ATOM 0 HH12 ARG B 2 -5.227 26.905 -4.804 1.00 2.27 H new ATOM 0 HH21 ARG B 2 -2.704 28.713 -6.395 1.00 2.50 H new ATOM 0 HH22 ARG B 2 -3.546 28.392 -4.875 1.00 2.50 H new ATOM 51 N LYS B 3 -5.129 22.586 -12.862 1.00 0.94 N ATOM 52 CA LYS B 3 -5.833 21.479 -13.521 1.00 0.79 C ATOM 53 C LYS B 3 -7.316 21.420 -13.130 1.00 0.80 C ATOM 54 O LYS B 3 -7.662 21.483 -11.951 1.00 0.84 O ATOM 55 CB LYS B 3 -5.163 20.147 -13.173 1.00 0.77 C ATOM 56 CG LYS B 3 -3.713 20.051 -13.615 1.00 0.88 C ATOM 57 CD LYS B 3 -3.106 18.712 -13.226 1.00 1.01 C ATOM 58 CE LYS B 3 -1.653 18.606 -13.661 1.00 1.23 C ATOM 59 NZ LYS B 3 -1.053 17.295 -13.284 1.00 1.44 N ATOM 0 H LYS B 3 -4.295 22.302 -12.348 1.00 0.94 H new ATOM 0 HA LYS B 3 -5.776 21.657 -14.595 1.00 0.79 H new ATOM 0 HB2 LYS B 3 -5.214 19.997 -12.095 1.00 0.77 H new ATOM 0 HB3 LYS B 3 -5.727 19.337 -13.635 1.00 0.77 H new ATOM 0 HG2 LYS B 3 -3.650 20.181 -14.695 1.00 0.88 H new ATOM 0 HG3 LYS B 3 -3.138 20.859 -13.162 1.00 0.88 H new ATOM 0 HD2 LYS B 3 -3.173 18.582 -12.146 1.00 1.01 H new ATOM 0 HD3 LYS B 3 -3.682 17.906 -13.680 1.00 1.01 H new ATOM 0 HE2 LYS B 3 -1.587 18.738 -14.741 1.00 1.23 H new ATOM 0 HE3 LYS B 3 -1.078 19.412 -13.206 1.00 1.23 H new ATOM 0 HZ1 LYS B 3 -0.062 17.263 -13.598 1.00 1.44 H new ATOM 0 HZ2 LYS B 3 -1.092 17.179 -12.251 1.00 1.44 H new ATOM 0 HZ3 LYS B 3 -1.585 16.526 -13.739 1.00 1.44 H new ATOM 73 N PRO B 4 -8.213 21.294 -14.127 1.00 0.86 N ATOM 74 CA PRO B 4 -9.669 21.225 -13.896 1.00 0.99 C ATOM 75 C PRO B 4 -10.126 19.904 -13.260 1.00 0.91 C ATOM 76 O PRO B 4 -11.102 19.296 -13.700 1.00 1.03 O ATOM 77 CB PRO B 4 -10.250 21.369 -15.304 1.00 1.19 C ATOM 78 CG PRO B 4 -9.188 20.849 -16.208 1.00 1.12 C ATOM 79 CD PRO B 4 -7.879 21.208 -15.562 1.00 0.93 C ATOM 0 HA PRO B 4 -9.998 21.989 -13.192 1.00 0.99 H new ATOM 0 HB2 PRO B 4 -11.174 20.800 -15.411 1.00 1.19 H new ATOM 0 HB3 PRO B 4 -10.488 22.409 -15.530 1.00 1.19 H new ATOM 0 HG2 PRO B 4 -9.277 19.770 -16.334 1.00 1.12 H new ATOM 0 HG3 PRO B 4 -9.268 21.294 -17.200 1.00 1.12 H new ATOM 0 HD2 PRO B 4 -7.117 20.452 -15.752 1.00 0.93 H new ATOM 0 HD3 PRO B 4 -7.491 22.153 -15.941 1.00 0.93 H new ATOM 87 N LEU B 5 -9.424 19.473 -12.217 1.00 0.74 N ATOM 88 CA LEU B 5 -9.759 18.236 -11.517 1.00 0.70 C ATOM 89 C LEU B 5 -10.900 18.442 -10.517 1.00 0.69 C ATOM 90 O LEU B 5 -10.793 18.063 -9.353 1.00 0.65 O ATOM 91 CB LEU B 5 -8.527 17.687 -10.806 1.00 0.62 C ATOM 92 CG LEU B 5 -7.384 17.277 -11.733 1.00 0.68 C ATOM 93 CD1 LEU B 5 -6.258 16.665 -10.931 1.00 0.70 C ATOM 94 CD2 LEU B 5 -7.872 16.303 -12.795 1.00 0.85 C ATOM 0 H LEU B 5 -8.615 19.964 -11.836 1.00 0.74 H new ATOM 0 HA LEU B 5 -10.098 17.514 -12.260 1.00 0.70 H new ATOM 0 HB2 LEU B 5 -8.160 18.441 -10.110 1.00 0.62 H new ATOM 0 HB3 LEU B 5 -8.823 16.822 -10.212 1.00 0.62 H new ATOM 0 HG LEU B 5 -7.012 18.169 -12.237 1.00 0.68 H new ATOM 0 HD11 LEU B 5 -5.449 16.376 -11.602 1.00 0.70 H new ATOM 0 HD12 LEU B 5 -5.889 17.393 -10.209 1.00 0.70 H new ATOM 0 HD13 LEU B 5 -6.624 15.784 -10.404 1.00 0.70 H new ATOM 0 HD21 LEU B 5 -7.041 16.025 -13.443 1.00 0.85 H new ATOM 0 HD22 LEU B 5 -8.271 15.410 -12.314 1.00 0.85 H new ATOM 0 HD23 LEU B 5 -8.654 16.775 -13.390 1.00 0.85 H new ATOM 106 N PHE B 6 -11.995 19.041 -10.978 1.00 0.78 N ATOM 107 CA PHE B 6 -13.158 19.292 -10.122 1.00 0.82 C ATOM 108 C PHE B 6 -14.093 18.075 -10.053 1.00 0.89 C ATOM 109 O PHE B 6 -15.305 18.214 -9.900 1.00 1.00 O ATOM 110 CB PHE B 6 -13.919 20.535 -10.610 1.00 0.95 C ATOM 111 CG PHE B 6 -14.096 20.614 -12.106 1.00 1.08 C ATOM 112 CD1 PHE B 6 -14.690 19.579 -12.816 1.00 1.16 C ATOM 113 CD2 PHE B 6 -13.663 21.732 -12.802 1.00 1.16 C ATOM 114 CE1 PHE B 6 -14.848 19.661 -14.186 1.00 1.31 C ATOM 115 CE2 PHE B 6 -13.818 21.817 -14.172 1.00 1.30 C ATOM 116 CZ PHE B 6 -14.411 20.781 -14.865 1.00 1.36 C ATOM 0 H PHE B 6 -12.104 19.363 -11.940 1.00 0.78 H new ATOM 0 HA PHE B 6 -12.792 19.474 -9.112 1.00 0.82 H new ATOM 0 HB2 PHE B 6 -14.902 20.551 -10.139 1.00 0.95 H new ATOM 0 HB3 PHE B 6 -13.389 21.426 -10.272 1.00 0.95 H new ATOM 0 HD1 PHE B 6 -15.033 18.700 -12.291 1.00 1.16 H new ATOM 0 HD2 PHE B 6 -13.199 22.547 -12.266 1.00 1.16 H new ATOM 0 HE1 PHE B 6 -15.313 18.849 -14.726 1.00 1.31 H new ATOM 0 HE2 PHE B 6 -13.475 22.694 -14.701 1.00 1.30 H new ATOM 0 HZ PHE B 6 -14.533 20.846 -15.936 1.00 1.36 H new ATOM 126 N TYR B 7 -13.514 16.884 -10.160 1.00 0.87 N ATOM 127 CA TYR B 7 -14.282 15.642 -10.106 1.00 0.98 C ATOM 128 C TYR B 7 -14.454 15.163 -8.661 1.00 0.96 C ATOM 129 O TYR B 7 -15.506 14.649 -8.286 1.00 1.09 O ATOM 130 CB TYR B 7 -13.587 14.562 -10.942 1.00 1.02 C ATOM 131 CG TYR B 7 -14.415 13.311 -11.153 1.00 1.18 C ATOM 132 CD1 TYR B 7 -15.722 13.387 -11.617 1.00 1.34 C ATOM 133 CD2 TYR B 7 -13.883 12.053 -10.895 1.00 1.23 C ATOM 134 CE1 TYR B 7 -16.477 12.246 -11.817 1.00 1.51 C ATOM 135 CE2 TYR B 7 -14.631 10.908 -11.092 1.00 1.40 C ATOM 136 CZ TYR B 7 -15.927 11.009 -11.554 1.00 1.53 C ATOM 137 OH TYR B 7 -16.676 9.869 -11.756 1.00 1.72 O ATOM 0 H TYR B 7 -12.511 16.751 -10.285 1.00 0.87 H new ATOM 0 HA TYR B 7 -15.273 15.833 -10.518 1.00 0.98 H new ATOM 0 HB2 TYR B 7 -13.329 14.981 -11.914 1.00 1.02 H new ATOM 0 HB3 TYR B 7 -12.652 14.287 -10.455 1.00 1.02 H new ATOM 0 HD1 TYR B 7 -16.156 14.354 -11.825 1.00 1.34 H new ATOM 0 HD2 TYR B 7 -12.868 11.969 -10.535 1.00 1.23 H new ATOM 0 HE1 TYR B 7 -17.492 12.323 -12.177 1.00 1.51 H new ATOM 0 HE2 TYR B 7 -14.203 9.938 -10.885 1.00 1.40 H new ATOM 0 HH TYR B 7 -16.141 9.081 -11.525 1.00 1.72 H new ATOM 147 N THR B 8 -13.406 15.333 -7.857 1.00 0.83 N ATOM 148 CA THR B 8 -13.431 14.916 -6.453 1.00 0.85 C ATOM 149 C THR B 8 -12.228 15.503 -5.684 1.00 0.75 C ATOM 150 O THR B 8 -11.775 16.605 -5.988 1.00 0.68 O ATOM 151 CB THR B 8 -13.451 13.364 -6.339 1.00 0.95 C ATOM 152 OG1 THR B 8 -13.540 12.947 -4.967 1.00 1.02 O ATOM 153 CG2 THR B 8 -12.218 12.741 -6.988 1.00 0.90 C ATOM 0 H THR B 8 -12.527 15.757 -8.153 1.00 0.83 H new ATOM 0 HA THR B 8 -14.344 15.303 -6.002 1.00 0.85 H new ATOM 0 HB THR B 8 -14.336 13.015 -6.871 1.00 0.95 H new ATOM 0 HG1 THR B 8 -13.553 11.968 -4.923 1.00 1.02 H new ATOM 0 HG21 THR B 8 -12.264 11.656 -6.890 1.00 0.90 H new ATOM 0 HG22 THR B 8 -12.188 13.009 -8.044 1.00 0.90 H new ATOM 0 HG23 THR B 8 -11.320 13.112 -6.494 1.00 0.90 H new ATOM 161 N ILE B 9 -11.724 14.771 -4.695 1.00 0.78 N ATOM 162 CA ILE B 9 -10.588 15.217 -3.892 1.00 0.74 C ATOM 163 C ILE B 9 -9.301 15.337 -4.718 1.00 0.60 C ATOM 164 O ILE B 9 -9.048 14.542 -5.626 1.00 0.53 O ATOM 165 CB ILE B 9 -10.340 14.262 -2.707 1.00 0.86 C ATOM 166 CG1 ILE B 9 -10.134 12.825 -3.202 1.00 0.90 C ATOM 167 CG2 ILE B 9 -11.498 14.333 -1.720 1.00 1.02 C ATOM 168 CD1 ILE B 9 -9.770 11.845 -2.106 1.00 1.07 C ATOM 0 H ILE B 9 -12.089 13.857 -4.428 1.00 0.78 H new ATOM 0 HA ILE B 9 -10.848 16.207 -3.518 1.00 0.74 H new ATOM 0 HB ILE B 9 -9.430 14.575 -2.195 1.00 0.86 H new ATOM 0 HG12 ILE B 9 -11.047 12.485 -3.691 1.00 0.90 H new ATOM 0 HG13 ILE B 9 -9.347 12.820 -3.956 1.00 0.90 H new ATOM 0 HG21 ILE B 9 -11.310 13.654 -0.889 1.00 1.02 H new ATOM 0 HG22 ILE B 9 -11.592 15.351 -1.343 1.00 1.02 H new ATOM 0 HG23 ILE B 9 -12.422 14.045 -2.222 1.00 1.02 H new ATOM 0 HD11 ILE B 9 -9.641 10.851 -2.535 1.00 1.07 H new ATOM 0 HD12 ILE B 9 -8.840 12.159 -1.631 1.00 1.07 H new ATOM 0 HD13 ILE B 9 -10.566 11.819 -1.362 1.00 1.07 H new ATOM 180 N ASN B 10 -8.488 16.340 -4.391 1.00 0.60 N ATOM 181 CA ASN B 10 -7.225 16.570 -5.093 1.00 0.53 C ATOM 182 C ASN B 10 -6.225 15.436 -4.834 1.00 0.55 C ATOM 183 O ASN B 10 -5.522 14.996 -5.744 1.00 0.53 O ATOM 184 CB ASN B 10 -6.624 17.919 -4.674 1.00 0.57 C ATOM 185 CG ASN B 10 -6.311 17.990 -3.190 1.00 0.71 C ATOM 186 OD1 ASN B 10 -7.172 17.747 -2.348 1.00 0.80 O ATOM 187 ND2 ASN B 10 -5.076 18.322 -2.857 1.00 0.79 N ATOM 0 H ASN B 10 -8.681 17.007 -3.644 1.00 0.60 H new ATOM 0 HA ASN B 10 -7.434 16.591 -6.163 1.00 0.53 H new ATOM 0 HB2 ASN B 10 -5.711 18.096 -5.242 1.00 0.57 H new ATOM 0 HB3 ASN B 10 -7.320 18.717 -4.932 1.00 0.57 H new ATOM 0 HD21 ASN B 10 -4.812 18.383 -1.874 1.00 0.79 H new ATOM 0 HD22 ASN B 10 -4.387 18.517 -3.583 1.00 0.79 H new ATOM 194 N LEU B 11 -6.173 14.967 -3.589 1.00 0.64 N ATOM 195 CA LEU B 11 -5.267 13.885 -3.200 1.00 0.71 C ATOM 196 C LEU B 11 -5.830 12.507 -3.575 1.00 0.71 C ATOM 197 O LEU B 11 -5.782 11.564 -2.782 1.00 0.78 O ATOM 198 CB LEU B 11 -4.995 13.946 -1.695 1.00 0.83 C ATOM 199 CG LEU B 11 -4.315 15.227 -1.207 1.00 0.86 C ATOM 200 CD1 LEU B 11 -4.173 15.210 0.306 1.00 1.00 C ATOM 201 CD2 LEU B 11 -2.954 15.394 -1.869 1.00 0.86 C ATOM 0 H LEU B 11 -6.751 15.321 -2.827 1.00 0.64 H new ATOM 0 HA LEU B 11 -4.334 14.022 -3.747 1.00 0.71 H new ATOM 0 HB2 LEU B 11 -5.941 13.832 -1.166 1.00 0.83 H new ATOM 0 HB3 LEU B 11 -4.371 13.095 -1.420 1.00 0.83 H new ATOM 0 HG LEU B 11 -4.939 16.076 -1.485 1.00 0.86 H new ATOM 0 HD11 LEU B 11 -3.687 16.128 0.636 1.00 1.00 H new ATOM 0 HD12 LEU B 11 -5.160 15.137 0.763 1.00 1.00 H new ATOM 0 HD13 LEU B 11 -3.570 14.353 0.605 1.00 1.00 H new ATOM 0 HD21 LEU B 11 -2.485 16.310 -1.510 1.00 0.86 H new ATOM 0 HD22 LEU B 11 -2.322 14.541 -1.621 1.00 0.86 H new ATOM 0 HD23 LEU B 11 -3.080 15.450 -2.950 1.00 0.86 H new ATOM 213 N ILE B 12 -6.361 12.396 -4.787 1.00 0.66 N ATOM 214 CA ILE B 12 -6.934 11.139 -5.266 1.00 0.68 C ATOM 215 C ILE B 12 -5.844 10.090 -5.545 1.00 0.68 C ATOM 216 O ILE B 12 -6.036 8.902 -5.280 1.00 0.68 O ATOM 217 CB ILE B 12 -7.804 11.364 -6.529 1.00 0.68 C ATOM 218 CG1 ILE B 12 -8.469 10.057 -6.974 1.00 0.72 C ATOM 219 CG2 ILE B 12 -6.984 11.961 -7.665 1.00 0.68 C ATOM 220 CD1 ILE B 12 -9.466 9.513 -5.973 1.00 0.78 C ATOM 0 H ILE B 12 -6.408 13.162 -5.459 1.00 0.66 H new ATOM 0 HA ILE B 12 -7.575 10.755 -4.472 1.00 0.68 H new ATOM 0 HB ILE B 12 -8.587 12.076 -6.269 1.00 0.68 H new ATOM 0 HG12 ILE B 12 -8.975 10.222 -7.925 1.00 0.72 H new ATOM 0 HG13 ILE B 12 -7.697 9.308 -7.149 1.00 0.72 H new ATOM 0 HG21 ILE B 12 -7.622 12.107 -8.537 1.00 0.68 H new ATOM 0 HG22 ILE B 12 -6.573 12.921 -7.352 1.00 0.68 H new ATOM 0 HG23 ILE B 12 -6.170 11.283 -7.921 1.00 0.68 H new ATOM 0 HD11 ILE B 12 -9.897 8.587 -6.355 1.00 0.78 H new ATOM 0 HD12 ILE B 12 -8.961 9.316 -5.027 1.00 0.78 H new ATOM 0 HD13 ILE B 12 -10.259 10.244 -5.815 1.00 0.78 H new ATOM 232 N ILE B 13 -4.699 10.537 -6.071 1.00 0.70 N ATOM 233 CA ILE B 13 -3.580 9.641 -6.381 1.00 0.71 C ATOM 234 C ILE B 13 -3.112 8.854 -5.141 1.00 0.71 C ATOM 235 O ILE B 13 -3.187 7.625 -5.128 1.00 0.69 O ATOM 236 CB ILE B 13 -2.393 10.421 -6.995 1.00 0.77 C ATOM 237 CG1 ILE B 13 -2.824 11.100 -8.299 1.00 0.81 C ATOM 238 CG2 ILE B 13 -1.209 9.496 -7.234 1.00 0.80 C ATOM 239 CD1 ILE B 13 -1.756 11.985 -8.909 1.00 0.86 C ATOM 0 H ILE B 13 -4.523 11.517 -6.292 1.00 0.70 H new ATOM 0 HA ILE B 13 -3.945 8.924 -7.116 1.00 0.71 H new ATOM 0 HB ILE B 13 -2.082 11.192 -6.290 1.00 0.77 H new ATOM 0 HG12 ILE B 13 -3.104 10.334 -9.022 1.00 0.81 H new ATOM 0 HG13 ILE B 13 -3.714 11.699 -8.109 1.00 0.81 H new ATOM 0 HG21 ILE B 13 -0.385 10.064 -7.666 1.00 0.80 H new ATOM 0 HG22 ILE B 13 -0.892 9.059 -6.287 1.00 0.80 H new ATOM 0 HG23 ILE B 13 -1.501 8.701 -7.920 1.00 0.80 H new ATOM 0 HD11 ILE B 13 -2.135 12.431 -9.829 1.00 0.86 H new ATOM 0 HD12 ILE B 13 -1.492 12.774 -8.205 1.00 0.86 H new ATOM 0 HD13 ILE B 13 -0.872 11.387 -9.132 1.00 0.86 H new ATOM 251 N PRO B 14 -2.643 9.532 -4.068 1.00 0.73 N ATOM 252 CA PRO B 14 -2.206 8.841 -2.849 1.00 0.74 C ATOM 253 C PRO B 14 -3.305 7.935 -2.289 1.00 0.71 C ATOM 254 O PRO B 14 -3.036 6.829 -1.829 1.00 0.70 O ATOM 255 CB PRO B 14 -1.889 9.979 -1.866 1.00 0.78 C ATOM 256 CG PRO B 14 -2.518 11.198 -2.453 1.00 0.77 C ATOM 257 CD PRO B 14 -2.509 10.991 -3.939 1.00 0.75 C ATOM 0 HA PRO B 14 -1.353 8.188 -3.033 1.00 0.74 H new ATOM 0 HB2 PRO B 14 -2.293 9.767 -0.876 1.00 0.78 H new ATOM 0 HB3 PRO B 14 -0.813 10.109 -1.750 1.00 0.78 H new ATOM 0 HG2 PRO B 14 -3.535 11.329 -2.083 1.00 0.77 H new ATOM 0 HG3 PRO B 14 -1.961 12.095 -2.180 1.00 0.77 H new ATOM 0 HD2 PRO B 14 -3.331 11.517 -4.425 1.00 0.75 H new ATOM 0 HD3 PRO B 14 -1.586 11.354 -4.392 1.00 0.75 H new ATOM 265 N CYS B 15 -4.549 8.413 -2.356 1.00 0.70 N ATOM 266 CA CYS B 15 -5.702 7.651 -1.873 1.00 0.68 C ATOM 267 C CYS B 15 -5.848 6.313 -2.607 1.00 0.66 C ATOM 268 O CYS B 15 -5.904 5.256 -1.971 1.00 0.64 O ATOM 269 CB CYS B 15 -6.984 8.469 -2.036 1.00 0.69 C ATOM 270 SG CYS B 15 -8.486 7.594 -1.539 1.00 0.72 S ATOM 0 H CYS B 15 -4.784 9.328 -2.742 1.00 0.70 H new ATOM 0 HA CYS B 15 -5.534 7.440 -0.817 1.00 0.68 H new ATOM 0 HB2 CYS B 15 -6.897 9.382 -1.447 1.00 0.69 H new ATOM 0 HB3 CYS B 15 -7.080 8.770 -3.079 1.00 0.69 H new ATOM 0 HG CYS B 15 -9.516 8.368 -1.711 1.00 0.72 H new ATOM 276 N VAL B 16 -5.907 6.349 -3.942 1.00 0.66 N ATOM 277 CA VAL B 16 -6.047 5.125 -4.721 1.00 0.66 C ATOM 278 C VAL B 16 -4.819 4.219 -4.577 1.00 0.65 C ATOM 279 O VAL B 16 -4.962 3.004 -4.443 1.00 0.64 O ATOM 280 CB VAL B 16 -6.345 5.401 -6.211 1.00 0.68 C ATOM 281 CG1 VAL B 16 -7.691 6.091 -6.367 1.00 0.70 C ATOM 282 CG2 VAL B 16 -5.249 6.224 -6.861 1.00 0.72 C ATOM 0 H VAL B 16 -5.860 7.204 -4.496 1.00 0.66 H new ATOM 0 HA VAL B 16 -6.910 4.601 -4.309 1.00 0.66 H new ATOM 0 HB VAL B 16 -6.381 4.439 -6.722 1.00 0.68 H new ATOM 0 HG11 VAL B 16 -7.884 6.278 -7.423 1.00 0.70 H new ATOM 0 HG12 VAL B 16 -8.476 5.453 -5.962 1.00 0.70 H new ATOM 0 HG13 VAL B 16 -7.679 7.038 -5.828 1.00 0.70 H new ATOM 0 HG21 VAL B 16 -5.496 6.396 -7.909 1.00 0.72 H new ATOM 0 HG22 VAL B 16 -5.159 7.181 -6.347 1.00 0.72 H new ATOM 0 HG23 VAL B 16 -4.303 5.687 -6.795 1.00 0.72 H new ATOM 292 N LEU B 17 -3.618 4.805 -4.580 1.00 0.66 N ATOM 293 CA LEU B 17 -2.392 4.021 -4.422 1.00 0.66 C ATOM 294 C LEU B 17 -2.379 3.287 -3.079 1.00 0.63 C ATOM 295 O LEU B 17 -2.207 2.070 -3.040 1.00 0.62 O ATOM 296 CB LEU B 17 -1.152 4.912 -4.551 1.00 0.71 C ATOM 297 CG LEU B 17 -0.577 5.027 -5.966 1.00 0.74 C ATOM 298 CD1 LEU B 17 -0.200 3.654 -6.496 1.00 0.76 C ATOM 299 CD2 LEU B 17 -1.563 5.706 -6.904 1.00 0.75 C ATOM 0 H LEU B 17 -3.470 5.808 -4.689 1.00 0.66 H new ATOM 0 HA LEU B 17 -2.369 3.279 -5.220 1.00 0.66 H new ATOM 0 HB2 LEU B 17 -1.404 5.911 -4.196 1.00 0.71 H new ATOM 0 HB3 LEU B 17 -0.376 4.525 -3.891 1.00 0.71 H new ATOM 0 HG LEU B 17 0.321 5.643 -5.918 1.00 0.74 H new ATOM 0 HD11 LEU B 17 0.207 3.752 -7.502 1.00 0.76 H new ATOM 0 HD12 LEU B 17 0.549 3.205 -5.844 1.00 0.76 H new ATOM 0 HD13 LEU B 17 -1.085 3.019 -6.523 1.00 0.76 H new ATOM 0 HD21 LEU B 17 -1.128 5.774 -7.901 1.00 0.75 H new ATOM 0 HD22 LEU B 17 -2.483 5.124 -6.948 1.00 0.75 H new ATOM 0 HD23 LEU B 17 -1.785 6.708 -6.536 1.00 0.75 H new ATOM 311 N ILE B 18 -2.588 4.023 -1.982 1.00 0.63 N ATOM 312 CA ILE B 18 -2.620 3.418 -0.653 1.00 0.62 C ATOM 313 C ILE B 18 -3.734 2.372 -0.563 1.00 0.57 C ATOM 314 O ILE B 18 -3.521 1.274 -0.045 1.00 0.56 O ATOM 315 CB ILE B 18 -2.811 4.484 0.447 1.00 0.65 C ATOM 316 CG1 ILE B 18 -1.625 5.455 0.448 1.00 0.70 C ATOM 317 CG2 ILE B 18 -2.976 3.835 1.816 1.00 0.67 C ATOM 318 CD1 ILE B 18 -0.299 4.808 0.791 1.00 0.73 C ATOM 0 H ILE B 18 -2.736 5.032 -1.991 1.00 0.63 H new ATOM 0 HA ILE B 18 -1.659 2.930 -0.493 1.00 0.62 H new ATOM 0 HB ILE B 18 -3.722 5.042 0.232 1.00 0.65 H new ATOM 0 HG12 ILE B 18 -1.548 5.919 -0.535 1.00 0.70 H new ATOM 0 HG13 ILE B 18 -1.823 6.254 1.163 1.00 0.70 H new ATOM 0 HG21 ILE B 18 -3.109 4.609 2.572 1.00 0.67 H new ATOM 0 HG22 ILE B 18 -3.850 3.183 1.807 1.00 0.67 H new ATOM 0 HG23 ILE B 18 -2.088 3.248 2.050 1.00 0.67 H new ATOM 0 HD11 ILE B 18 0.489 5.561 0.770 1.00 0.73 H new ATOM 0 HD12 ILE B 18 -0.355 4.369 1.787 1.00 0.73 H new ATOM 0 HD13 ILE B 18 -0.075 4.028 0.063 1.00 0.73 H new ATOM 330 N THR B 19 -4.913 2.704 -1.094 1.00 0.58 N ATOM 331 CA THR B 19 -6.041 1.770 -1.091 1.00 0.56 C ATOM 332 C THR B 19 -5.678 0.494 -1.853 1.00 0.53 C ATOM 333 O THR B 19 -5.926 -0.615 -1.375 1.00 0.50 O ATOM 334 CB THR B 19 -7.308 2.393 -1.720 1.00 0.59 C ATOM 335 OG1 THR B 19 -7.666 3.591 -1.019 1.00 0.62 O ATOM 336 CG2 THR B 19 -8.478 1.421 -1.682 1.00 0.60 C ATOM 0 H THR B 19 -5.111 3.605 -1.528 1.00 0.58 H new ATOM 0 HA THR B 19 -6.257 1.533 -0.049 1.00 0.56 H new ATOM 0 HB THR B 19 -7.083 2.626 -2.761 1.00 0.59 H new ATOM 0 HG1 THR B 19 -6.940 4.244 -1.096 1.00 0.62 H new ATOM 0 HG21 THR B 19 -9.354 1.888 -2.132 1.00 0.60 H new ATOM 0 HG22 THR B 19 -8.221 0.520 -2.239 1.00 0.60 H new ATOM 0 HG23 THR B 19 -8.698 1.157 -0.648 1.00 0.60 H new ATOM 344 N SER B 20 -5.065 0.662 -3.028 1.00 0.57 N ATOM 345 CA SER B 20 -4.640 -0.473 -3.851 1.00 0.57 C ATOM 346 C SER B 20 -3.642 -1.342 -3.089 1.00 0.54 C ATOM 347 O SER B 20 -3.825 -2.554 -2.981 1.00 0.52 O ATOM 348 CB SER B 20 -4.013 0.013 -5.161 1.00 0.63 C ATOM 349 OG SER B 20 -3.582 -1.076 -5.961 1.00 0.68 O ATOM 0 H SER B 20 -4.852 1.575 -3.431 1.00 0.57 H new ATOM 0 HA SER B 20 -5.522 -1.070 -4.085 1.00 0.57 H new ATOM 0 HB2 SER B 20 -4.738 0.609 -5.715 1.00 0.63 H new ATOM 0 HB3 SER B 20 -3.166 0.664 -4.942 1.00 0.63 H new ATOM 0 HG SER B 20 -3.187 -0.736 -6.791 1.00 0.68 H new ATOM 355 N LEU B 21 -2.598 -0.715 -2.537 1.00 0.54 N ATOM 356 CA LEU B 21 -1.592 -1.439 -1.763 1.00 0.54 C ATOM 357 C LEU B 21 -2.244 -2.167 -0.586 1.00 0.48 C ATOM 358 O LEU B 21 -1.957 -3.347 -0.332 1.00 0.47 O ATOM 359 CB LEU B 21 -0.525 -0.472 -1.252 1.00 0.58 C ATOM 360 CG LEU B 21 0.116 0.400 -2.330 1.00 0.63 C ATOM 361 CD1 LEU B 21 1.137 1.341 -1.714 1.00 0.68 C ATOM 362 CD2 LEU B 21 0.752 -0.464 -3.408 1.00 0.67 C ATOM 0 H LEU B 21 -2.430 0.288 -2.613 1.00 0.54 H new ATOM 0 HA LEU B 21 -1.121 -2.177 -2.412 1.00 0.54 H new ATOM 0 HB2 LEU B 21 -0.973 0.176 -0.498 1.00 0.58 H new ATOM 0 HB3 LEU B 21 0.258 -1.045 -0.755 1.00 0.58 H new ATOM 0 HG LEU B 21 -0.663 1.003 -2.797 1.00 0.63 H new ATOM 0 HD11 LEU B 21 1.584 1.955 -2.496 1.00 0.68 H new ATOM 0 HD12 LEU B 21 0.645 1.984 -0.984 1.00 0.68 H new ATOM 0 HD13 LEU B 21 1.915 0.760 -1.219 1.00 0.68 H new ATOM 0 HD21 LEU B 21 1.203 0.175 -4.167 1.00 0.67 H new ATOM 0 HD22 LEU B 21 1.520 -1.096 -2.962 1.00 0.67 H new ATOM 0 HD23 LEU B 21 -0.011 -1.091 -3.869 1.00 0.67 H new ATOM 374 N ALA B 22 -3.145 -1.469 0.118 1.00 0.46 N ATOM 375 CA ALA B 22 -3.845 -2.071 1.243 1.00 0.42 C ATOM 376 C ALA B 22 -4.616 -3.295 0.787 1.00 0.40 C ATOM 377 O ALA B 22 -4.328 -4.375 1.235 1.00 0.39 O ATOM 378 CB ALA B 22 -4.778 -1.085 1.928 1.00 0.43 C ATOM 0 H ALA B 22 -3.399 -0.500 -0.074 1.00 0.46 H new ATOM 0 HA ALA B 22 -3.093 -2.370 1.974 1.00 0.42 H new ATOM 0 HB1 ALA B 22 -5.279 -1.577 2.761 1.00 0.43 H new ATOM 0 HB2 ALA B 22 -4.202 -0.238 2.300 1.00 0.43 H new ATOM 0 HB3 ALA B 22 -5.522 -0.732 1.214 1.00 0.43 H new ATOM 384 N ILE B 23 -5.561 -3.123 -0.136 1.00 0.41 N ATOM 385 CA ILE B 23 -6.345 -4.251 -0.672 1.00 0.40 C ATOM 386 C ILE B 23 -5.426 -5.391 -1.144 1.00 0.41 C ATOM 387 O ILE B 23 -5.717 -6.563 -0.917 1.00 0.41 O ATOM 388 CB ILE B 23 -7.243 -3.789 -1.843 1.00 0.46 C ATOM 389 CG1 ILE B 23 -8.319 -2.824 -1.334 1.00 0.48 C ATOM 390 CG2 ILE B 23 -7.880 -4.977 -2.552 1.00 0.50 C ATOM 391 CD1 ILE B 23 -9.215 -2.276 -2.425 1.00 0.57 C ATOM 0 H ILE B 23 -5.807 -2.216 -0.533 1.00 0.41 H new ATOM 0 HA ILE B 23 -6.977 -4.623 0.135 1.00 0.40 H new ATOM 0 HB ILE B 23 -6.617 -3.268 -2.567 1.00 0.46 H new ATOM 0 HG12 ILE B 23 -8.934 -3.338 -0.595 1.00 0.48 H new ATOM 0 HG13 ILE B 23 -7.835 -1.992 -0.822 1.00 0.48 H new ATOM 0 HG21 ILE B 23 -8.505 -4.620 -3.370 1.00 0.50 H new ATOM 0 HG22 ILE B 23 -7.099 -5.626 -2.949 1.00 0.50 H new ATOM 0 HG23 ILE B 23 -8.492 -5.537 -1.845 1.00 0.50 H new ATOM 0 HD11 ILE B 23 -9.951 -1.601 -1.987 1.00 0.57 H new ATOM 0 HD12 ILE B 23 -8.612 -1.733 -3.152 1.00 0.57 H new ATOM 0 HD13 ILE B 23 -9.728 -3.099 -2.922 1.00 0.57 H new ATOM 403 N LEU B 24 -4.305 -5.039 -1.776 1.00 0.45 N ATOM 404 CA LEU B 24 -3.343 -6.039 -2.246 1.00 0.49 C ATOM 405 C LEU B 24 -2.837 -6.904 -1.081 1.00 0.46 C ATOM 406 O LEU B 24 -2.818 -8.131 -1.172 1.00 0.48 O ATOM 407 CB LEU B 24 -2.163 -5.352 -2.940 1.00 0.57 C ATOM 408 CG LEU B 24 -1.123 -6.293 -3.553 1.00 0.65 C ATOM 409 CD1 LEU B 24 -1.739 -7.119 -4.671 1.00 0.70 C ATOM 410 CD2 LEU B 24 0.071 -5.503 -4.067 1.00 0.74 C ATOM 0 H LEU B 24 -4.041 -4.074 -1.974 1.00 0.45 H new ATOM 0 HA LEU B 24 -3.849 -6.688 -2.961 1.00 0.49 H new ATOM 0 HB2 LEU B 24 -2.552 -4.706 -3.727 1.00 0.57 H new ATOM 0 HB3 LEU B 24 -1.663 -4.707 -2.217 1.00 0.57 H new ATOM 0 HG LEU B 24 -0.777 -6.975 -2.776 1.00 0.65 H new ATOM 0 HD11 LEU B 24 -0.983 -7.781 -5.093 1.00 0.70 H new ATOM 0 HD12 LEU B 24 -2.561 -7.714 -4.273 1.00 0.70 H new ATOM 0 HD13 LEU B 24 -2.115 -6.455 -5.449 1.00 0.70 H new ATOM 0 HD21 LEU B 24 0.801 -6.187 -4.500 1.00 0.74 H new ATOM 0 HD22 LEU B 24 -0.260 -4.797 -4.828 1.00 0.74 H new ATOM 0 HD23 LEU B 24 0.529 -4.958 -3.242 1.00 0.74 H new ATOM 422 N VAL B 25 -2.442 -6.258 0.018 1.00 0.44 N ATOM 423 CA VAL B 25 -1.957 -6.985 1.203 1.00 0.45 C ATOM 424 C VAL B 25 -3.129 -7.488 2.070 1.00 0.41 C ATOM 425 O VAL B 25 -3.102 -8.590 2.616 1.00 0.46 O ATOM 426 CB VAL B 25 -1.041 -6.086 2.064 1.00 0.49 C ATOM 427 CG1 VAL B 25 -0.510 -6.841 3.273 1.00 0.54 C ATOM 428 CG2 VAL B 25 0.106 -5.538 1.228 1.00 0.55 C ATOM 0 H VAL B 25 -2.446 -5.243 0.117 1.00 0.44 H new ATOM 0 HA VAL B 25 -1.389 -7.843 0.843 1.00 0.45 H new ATOM 0 HB VAL B 25 -1.636 -5.249 2.428 1.00 0.49 H new ATOM 0 HG11 VAL B 25 0.131 -6.183 3.860 1.00 0.54 H new ATOM 0 HG12 VAL B 25 -1.345 -7.177 3.888 1.00 0.54 H new ATOM 0 HG13 VAL B 25 0.065 -7.705 2.939 1.00 0.54 H new ATOM 0 HG21 VAL B 25 0.741 -4.907 1.850 1.00 0.55 H new ATOM 0 HG22 VAL B 25 0.694 -6.365 0.831 1.00 0.55 H new ATOM 0 HG23 VAL B 25 -0.294 -4.948 0.403 1.00 0.55 H new ATOM 438 N PHE B 26 -4.140 -6.641 2.182 1.00 0.36 N ATOM 439 CA PHE B 26 -5.349 -6.891 2.954 1.00 0.34 C ATOM 440 C PHE B 26 -6.333 -7.785 2.196 1.00 0.33 C ATOM 441 O PHE B 26 -6.042 -8.935 1.873 1.00 0.38 O ATOM 442 CB PHE B 26 -6.024 -5.537 3.248 1.00 0.34 C ATOM 443 CG PHE B 26 -5.389 -4.733 4.353 1.00 0.38 C ATOM 444 CD1 PHE B 26 -4.012 -4.571 4.416 1.00 0.44 C ATOM 445 CD2 PHE B 26 -6.172 -4.134 5.325 1.00 0.42 C ATOM 446 CE1 PHE B 26 -3.432 -3.832 5.429 1.00 0.52 C ATOM 447 CE2 PHE B 26 -5.597 -3.395 6.341 1.00 0.48 C ATOM 448 CZ PHE B 26 -4.226 -3.244 6.393 1.00 0.52 C ATOM 0 H PHE B 26 -4.142 -5.730 1.723 1.00 0.36 H new ATOM 0 HA PHE B 26 -5.073 -7.405 3.875 1.00 0.34 H new ATOM 0 HB2 PHE B 26 -6.018 -4.940 2.336 1.00 0.34 H new ATOM 0 HB3 PHE B 26 -7.068 -5.717 3.505 1.00 0.34 H new ATOM 0 HD1 PHE B 26 -3.386 -5.028 3.664 1.00 0.44 H new ATOM 0 HD2 PHE B 26 -7.246 -4.246 5.289 1.00 0.42 H new ATOM 0 HE1 PHE B 26 -2.359 -3.715 5.467 1.00 0.52 H new ATOM 0 HE2 PHE B 26 -6.220 -2.936 7.094 1.00 0.48 H new ATOM 0 HZ PHE B 26 -3.775 -2.667 7.187 1.00 0.52 H new ATOM 458 N TYR B 27 -7.504 -7.212 1.925 1.00 0.34 N ATOM 459 CA TYR B 27 -8.587 -7.882 1.204 1.00 0.36 C ATOM 460 C TYR B 27 -8.942 -9.247 1.805 1.00 0.40 C ATOM 461 O TYR B 27 -9.151 -10.222 1.083 1.00 0.43 O ATOM 462 CB TYR B 27 -8.225 -8.030 -0.270 1.00 0.41 C ATOM 463 CG TYR B 27 -9.413 -7.893 -1.182 1.00 0.48 C ATOM 464 CD1 TYR B 27 -10.395 -6.948 -0.921 1.00 0.54 C ATOM 465 CD2 TYR B 27 -9.559 -8.708 -2.291 1.00 0.56 C ATOM 466 CE1 TYR B 27 -11.492 -6.818 -1.742 1.00 0.64 C ATOM 467 CE2 TYR B 27 -10.656 -8.589 -3.118 1.00 0.65 C ATOM 468 CZ TYR B 27 -11.620 -7.642 -2.840 1.00 0.67 C ATOM 469 OH TYR B 27 -12.724 -7.533 -3.651 1.00 0.78 O ATOM 0 H TYR B 27 -7.731 -6.257 2.203 1.00 0.34 H new ATOM 0 HA TYR B 27 -9.472 -7.253 1.301 1.00 0.36 H new ATOM 0 HB2 TYR B 27 -7.482 -7.277 -0.534 1.00 0.41 H new ATOM 0 HB3 TYR B 27 -7.762 -9.004 -0.429 1.00 0.41 H new ATOM 0 HD1 TYR B 27 -10.297 -6.304 -0.060 1.00 0.54 H new ATOM 0 HD2 TYR B 27 -8.803 -9.447 -2.512 1.00 0.56 H new ATOM 0 HE1 TYR B 27 -12.247 -6.076 -1.528 1.00 0.64 H new ATOM 0 HE2 TYR B 27 -10.760 -9.233 -3.978 1.00 0.65 H new ATOM 0 HH TYR B 27 -13.504 -7.913 -3.195 1.00 0.78 H new ATOM 479 N LEU B 28 -9.023 -9.307 3.129 1.00 0.49 N ATOM 480 CA LEU B 28 -9.364 -10.549 3.813 1.00 0.65 C ATOM 481 C LEU B 28 -10.880 -10.749 3.870 1.00 0.72 C ATOM 482 O LEU B 28 -11.589 -10.001 4.546 1.00 0.81 O ATOM 483 CB LEU B 28 -8.788 -10.547 5.231 1.00 0.79 C ATOM 484 CG LEU B 28 -7.266 -10.407 5.318 1.00 0.83 C ATOM 485 CD1 LEU B 28 -6.824 -10.345 6.770 1.00 0.99 C ATOM 486 CD2 LEU B 28 -6.580 -11.561 4.601 1.00 0.94 C ATOM 0 H LEU B 28 -8.858 -8.514 3.748 1.00 0.49 H new ATOM 0 HA LEU B 28 -8.929 -11.374 3.248 1.00 0.65 H new ATOM 0 HB2 LEU B 28 -9.244 -9.730 5.790 1.00 0.79 H new ATOM 0 HB3 LEU B 28 -9.080 -11.473 5.726 1.00 0.79 H new ATOM 0 HG LEU B 28 -6.976 -9.478 4.827 1.00 0.83 H new ATOM 0 HD11 LEU B 28 -5.740 -10.246 6.816 1.00 0.99 H new ATOM 0 HD12 LEU B 28 -7.288 -9.486 7.255 1.00 0.99 H new ATOM 0 HD13 LEU B 28 -7.127 -11.259 7.282 1.00 0.99 H new ATOM 0 HD21 LEU B 28 -5.499 -11.443 4.674 1.00 0.94 H new ATOM 0 HD22 LEU B 28 -6.875 -12.503 5.063 1.00 0.94 H new ATOM 0 HD23 LEU B 28 -6.875 -11.564 3.552 1.00 0.94 H new ATOM 498 N PRO B 29 -11.403 -11.769 3.168 1.00 0.77 N ATOM 499 CA PRO B 29 -12.841 -12.064 3.152 1.00 0.87 C ATOM 500 C PRO B 29 -13.317 -12.749 4.440 1.00 1.15 C ATOM 501 O PRO B 29 -13.977 -13.788 4.399 1.00 1.25 O ATOM 502 CB PRO B 29 -12.989 -12.999 1.953 1.00 0.85 C ATOM 503 CG PRO B 29 -11.674 -13.693 1.846 1.00 0.92 C ATOM 504 CD PRO B 29 -10.634 -12.720 2.340 1.00 0.83 C ATOM 0 HA PRO B 29 -13.445 -11.159 3.083 1.00 0.87 H new ATOM 0 HB2 PRO B 29 -13.801 -13.711 2.104 1.00 0.85 H new ATOM 0 HB3 PRO B 29 -13.218 -12.443 1.044 1.00 0.85 H new ATOM 0 HG2 PRO B 29 -11.667 -14.605 2.443 1.00 0.92 H new ATOM 0 HG3 PRO B 29 -11.473 -13.986 0.816 1.00 0.92 H new ATOM 0 HD2 PRO B 29 -9.861 -13.222 2.922 1.00 0.83 H new ATOM 0 HD3 PRO B 29 -10.133 -12.216 1.513 1.00 0.83 H new ATOM 512 N SER B 30 -12.965 -12.165 5.584 1.00 1.31 N ATOM 513 CA SER B 30 -13.343 -12.720 6.887 1.00 1.62 C ATOM 514 C SER B 30 -14.816 -12.473 7.208 1.00 1.69 C ATOM 515 O SER B 30 -15.589 -13.412 7.400 1.00 1.80 O ATOM 516 CB SER B 30 -12.471 -12.116 7.997 1.00 1.81 C ATOM 517 OG SER B 30 -12.531 -10.694 7.989 1.00 1.76 O ATOM 0 H SER B 30 -12.418 -11.306 5.637 1.00 1.31 H new ATOM 0 HA SER B 30 -13.183 -13.797 6.836 1.00 1.62 H new ATOM 0 HB2 SER B 30 -12.802 -12.490 8.966 1.00 1.81 H new ATOM 0 HB3 SER B 30 -11.438 -12.439 7.867 1.00 1.81 H new ATOM 0 HG SER B 30 -13.132 -10.388 8.700 1.00 1.76 H new ATOM 523 N ASP B 31 -15.186 -11.206 7.284 1.00 1.70 N ATOM 524 CA ASP B 31 -16.552 -10.810 7.607 1.00 1.86 C ATOM 525 C ASP B 31 -17.453 -10.806 6.363 1.00 1.70 C ATOM 526 O ASP B 31 -17.309 -11.651 5.480 1.00 1.53 O ATOM 527 CB ASP B 31 -16.536 -9.429 8.265 1.00 2.04 C ATOM 528 CG ASP B 31 -15.642 -9.386 9.492 1.00 2.23 C ATOM 529 OD1 ASP B 31 -14.416 -9.617 9.350 1.00 2.14 O ATOM 530 OD2 ASP B 31 -16.162 -9.127 10.595 1.00 2.50 O ATOM 0 H ASP B 31 -14.552 -10.423 7.125 1.00 1.70 H new ATOM 0 HA ASP B 31 -16.968 -11.541 8.300 1.00 1.86 H new ATOM 0 HB2 ASP B 31 -16.193 -8.689 7.542 1.00 2.04 H new ATOM 0 HB3 ASP B 31 -17.551 -9.152 8.548 1.00 2.04 H new ATOM 535 N CYS B 32 -18.382 -9.856 6.299 1.00 1.83 N ATOM 536 CA CYS B 32 -19.296 -9.755 5.160 1.00 1.79 C ATOM 537 C CYS B 32 -18.608 -9.132 3.941 1.00 1.64 C ATOM 538 O CYS B 32 -18.158 -7.986 3.985 1.00 1.74 O ATOM 539 CB CYS B 32 -20.528 -8.930 5.543 1.00 2.07 C ATOM 540 SG CYS B 32 -20.147 -7.256 6.113 1.00 2.31 S ATOM 0 H CYS B 32 -18.523 -9.147 7.018 1.00 1.83 H new ATOM 0 HA CYS B 32 -19.606 -10.765 4.892 1.00 1.79 H new ATOM 0 HB2 CYS B 32 -21.192 -8.867 4.681 1.00 2.07 H new ATOM 0 HB3 CYS B 32 -21.074 -9.454 6.328 1.00 2.07 H new ATOM 0 HG CYS B 32 -19.144 -6.784 5.434 1.00 2.31 H new ATOM 546 N GLY B 33 -18.534 -9.894 2.855 1.00 1.46 N ATOM 547 CA GLY B 33 -17.905 -9.402 1.640 1.00 1.35 C ATOM 548 C GLY B 33 -17.641 -10.506 0.629 1.00 1.13 C ATOM 549 O GLY B 33 -17.050 -11.528 0.974 1.00 1.00 O ATOM 0 H GLY B 33 -18.898 -10.845 2.793 1.00 1.46 H new ATOM 0 HA2 GLY B 33 -18.544 -8.644 1.186 1.00 1.35 H new ATOM 0 HA3 GLY B 33 -16.964 -8.915 1.894 1.00 1.35 H new ATOM 553 N GLU B 34 -18.086 -10.284 -0.619 1.00 1.21 N ATOM 554 CA GLU B 34 -17.918 -11.242 -1.733 1.00 1.15 C ATOM 555 C GLU B 34 -18.123 -12.705 -1.306 1.00 1.11 C ATOM 556 O GLU B 34 -17.236 -13.548 -1.459 1.00 1.03 O ATOM 557 CB GLU B 34 -16.567 -11.041 -2.450 1.00 1.01 C ATOM 558 CG GLU B 34 -15.339 -11.049 -1.548 1.00 0.80 C ATOM 559 CD GLU B 34 -14.103 -10.526 -2.254 1.00 0.75 C ATOM 560 OE1 GLU B 34 -14.142 -9.374 -2.741 1.00 0.87 O ATOM 561 OE2 GLU B 34 -13.092 -11.258 -2.318 1.00 0.72 O ATOM 0 H GLU B 34 -18.576 -9.431 -0.889 1.00 1.21 H new ATOM 0 HA GLU B 34 -18.712 -11.023 -2.447 1.00 1.15 H new ATOM 0 HB2 GLU B 34 -16.452 -11.825 -3.198 1.00 1.01 H new ATOM 0 HB3 GLU B 34 -16.597 -10.092 -2.985 1.00 1.01 H new ATOM 0 HG2 GLU B 34 -15.535 -10.440 -0.665 1.00 0.80 H new ATOM 0 HG3 GLU B 34 -15.153 -12.065 -1.200 1.00 0.80 H new ATOM 568 N LYS B 35 -19.311 -12.993 -0.776 1.00 1.26 N ATOM 569 CA LYS B 35 -19.667 -14.339 -0.323 1.00 1.32 C ATOM 570 C LYS B 35 -21.183 -14.472 -0.165 1.00 1.54 C ATOM 571 O LYS B 35 -21.652 -15.573 0.200 1.00 1.65 O ATOM 572 CB LYS B 35 -18.987 -14.649 1.015 1.00 1.25 C ATOM 573 CG LYS B 35 -19.411 -13.712 2.137 1.00 1.33 C ATOM 574 CD LYS B 35 -18.734 -14.062 3.452 1.00 1.36 C ATOM 575 CE LYS B 35 -17.221 -13.973 3.342 1.00 1.21 C ATOM 576 NZ LYS B 35 -16.566 -14.082 4.672 1.00 1.37 N ATOM 577 OXT LYS B 35 -21.887 -13.463 -0.399 1.00 1.65 O ATOM 0 H LYS B 35 -20.052 -12.304 -0.648 1.00 1.26 H new ATOM 0 HA LYS B 35 -19.324 -15.050 -1.075 1.00 1.32 H new ATOM 0 HB2 LYS B 35 -19.216 -15.675 1.302 1.00 1.25 H new ATOM 0 HB3 LYS B 35 -17.906 -14.587 0.888 1.00 1.25 H new ATOM 0 HG2 LYS B 35 -19.167 -12.685 1.865 1.00 1.33 H new ATOM 0 HG3 LYS B 35 -20.493 -13.760 2.261 1.00 1.33 H new ATOM 0 HD2 LYS B 35 -19.083 -13.387 4.233 1.00 1.36 H new ATOM 0 HD3 LYS B 35 -19.019 -15.070 3.752 1.00 1.36 H new ATOM 0 HE2 LYS B 35 -16.856 -14.767 2.690 1.00 1.21 H new ATOM 0 HE3 LYS B 35 -16.945 -13.027 2.877 1.00 1.21 H new ATOM 0 HZ1 LYS B 35 -15.562 -14.322 4.546 1.00 1.37 H new ATOM 0 HZ2 LYS B 35 -16.644 -13.174 5.173 1.00 1.37 H new ATOM 0 HZ3 LYS B 35 -17.033 -14.826 5.229 1.00 1.37 H new TER 591 LYS B 35