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 Set 1.1: B 15 CYS SG : rot -20:sc= 1.43 USER MOD Set 1.2: B 19 THR OG1 : rot 52:sc= 1.16 USER MOD Single : B 1 ARG N :NH3+ 146:sc= 0.0218 (180deg=-0.00415) USER MOD Single : B 3 LYS NZ :NH3+ -157:sc= 2.13 (180deg=0.545) USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 8 THR OG1 : rot 180:sc= 0 USER MOD Single : B 10 ASN : amide:sc= -0.16 K(o=-0.16,f=-4!) 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 84:sc= 1.22 USER MOD Single : B 32 CYS SG : rot -26:sc= 0.218 USER MOD Single : B 35 LYS NZ :NH3+ 146:sc= 2.31 (180deg=1.77) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG B 1 -15.377 18.158 -2.709 1.00 1.47 N ATOM 2 CA ARG B 1 -14.119 17.784 -3.414 1.00 0.93 C ATOM 3 C ARG B 1 -12.992 17.498 -2.420 1.00 0.79 C ATOM 4 O ARG B 1 -12.929 18.106 -1.355 1.00 1.02 O ATOM 5 CB ARG B 1 -13.717 18.921 -4.365 1.00 0.79 C ATOM 6 CG ARG B 1 -13.198 20.171 -3.665 1.00 1.30 C ATOM 7 CD ARG B 1 -12.860 21.264 -4.668 1.00 1.61 C ATOM 8 NE ARG B 1 -12.228 22.420 -4.040 1.00 2.38 N ATOM 9 CZ ARG B 1 -12.020 23.558 -4.659 1.00 2.82 C ATOM 10 NH1 ARG B 1 -12.422 23.721 -5.893 1.00 2.53 N ATOM 11 NH2 ARG B 1 -11.414 24.537 -4.042 1.00 3.58 N ATOM 0 H1 ARG B 1 -15.898 18.857 -3.276 1.00 1.47 H new ATOM 0 H2 ARG B 1 -15.966 17.311 -2.576 1.00 1.47 H new ATOM 0 H3 ARG B 1 -15.146 18.568 -1.781 1.00 1.47 H new ATOM 0 HA ARG B 1 -14.294 16.872 -3.985 1.00 0.93 H new ATOM 0 HB2 ARG B 1 -12.949 18.555 -5.046 1.00 0.79 H new ATOM 0 HB3 ARG B 1 -14.580 19.192 -4.974 1.00 0.79 H new ATOM 0 HG2 ARG B 1 -13.949 20.537 -2.964 1.00 1.30 H new ATOM 0 HG3 ARG B 1 -12.311 19.923 -3.082 1.00 1.30 H new ATOM 0 HD2 ARG B 1 -12.195 20.860 -5.431 1.00 1.61 H new ATOM 0 HD3 ARG B 1 -13.771 21.582 -5.175 1.00 1.61 H new ATOM 0 HE ARG B 1 -11.932 22.339 -3.067 1.00 2.38 H new ATOM 0 HH11 ARG B 1 -12.900 22.962 -6.378 1.00 2.53 H new ATOM 0 HH12 ARG B 1 -12.258 24.608 -6.370 1.00 2.53 H new ATOM 0 HH21 ARG B 1 -11.102 24.417 -3.078 1.00 3.58 H new ATOM 0 HH22 ARG B 1 -11.253 25.421 -4.524 1.00 3.58 H new ATOM 27 N ARG B 2 -12.116 16.563 -2.770 1.00 0.63 N ATOM 28 CA ARG B 2 -11.002 16.192 -1.898 1.00 0.53 C ATOM 29 C ARG B 2 -9.688 16.869 -2.320 1.00 0.43 C ATOM 30 O ARG B 2 -8.677 16.207 -2.574 1.00 0.49 O ATOM 31 CB ARG B 2 -10.846 14.670 -1.862 1.00 0.61 C ATOM 32 CG ARG B 2 -10.637 14.018 -3.222 1.00 0.67 C ATOM 33 CD ARG B 2 -10.491 12.515 -3.075 1.00 0.75 C ATOM 34 NE ARG B 2 -9.588 12.178 -1.981 1.00 0.75 N ATOM 35 CZ ARG B 2 -9.252 10.959 -1.646 1.00 0.81 C ATOM 36 NH1 ARG B 2 -9.695 9.934 -2.328 1.00 0.87 N ATOM 37 NH2 ARG B 2 -8.465 10.760 -0.625 1.00 0.87 N ATOM 0 H ARG B 2 -12.153 16.047 -3.649 1.00 0.63 H new ATOM 0 HA ARG B 2 -11.233 16.548 -0.894 1.00 0.53 H new ATOM 0 HB2 ARG B 2 -10.000 14.420 -1.221 1.00 0.61 H new ATOM 0 HB3 ARG B 2 -11.734 14.238 -1.400 1.00 0.61 H new ATOM 0 HG2 ARG B 2 -11.480 14.245 -3.874 1.00 0.67 H new ATOM 0 HG3 ARG B 2 -9.747 14.431 -3.697 1.00 0.67 H new ATOM 0 HD2 ARG B 2 -11.468 12.068 -2.894 1.00 0.75 H new ATOM 0 HD3 ARG B 2 -10.114 12.091 -4.005 1.00 0.75 H new ATOM 0 HE ARG B 2 -9.191 12.946 -1.440 1.00 0.75 H new ATOM 0 HH11 ARG B 2 -10.308 10.081 -3.129 1.00 0.87 H new ATOM 0 HH12 ARG B 2 -9.427 8.988 -2.058 1.00 0.87 H new ATOM 0 HH21 ARG B 2 -8.113 11.554 -0.090 1.00 0.87 H new ATOM 0 HH22 ARG B 2 -8.201 9.810 -0.362 1.00 0.87 H new ATOM 51 N LYS B 3 -9.708 18.197 -2.384 1.00 0.37 N ATOM 52 CA LYS B 3 -8.524 18.967 -2.766 1.00 0.30 C ATOM 53 C LYS B 3 -8.639 20.424 -2.309 1.00 0.33 C ATOM 54 O LYS B 3 -9.674 21.064 -2.512 1.00 0.50 O ATOM 55 CB LYS B 3 -8.330 18.942 -4.286 1.00 0.42 C ATOM 56 CG LYS B 3 -7.069 19.663 -4.735 1.00 0.44 C ATOM 57 CD LYS B 3 -7.278 20.431 -6.028 1.00 0.70 C ATOM 58 CE LYS B 3 -6.051 21.259 -6.381 1.00 0.77 C ATOM 59 NZ LYS B 3 -5.604 22.109 -5.240 1.00 0.66 N ATOM 0 H LYS B 3 -10.530 18.764 -2.177 1.00 0.37 H new ATOM 0 HA LYS B 3 -7.667 18.504 -2.277 1.00 0.30 H new ATOM 0 HB2 LYS B 3 -8.290 17.907 -4.625 1.00 0.42 H new ATOM 0 HB3 LYS B 3 -9.195 19.401 -4.765 1.00 0.42 H new ATOM 0 HG2 LYS B 3 -6.748 20.351 -3.953 1.00 0.44 H new ATOM 0 HG3 LYS B 3 -6.266 18.938 -4.871 1.00 0.44 H new ATOM 0 HD2 LYS B 3 -7.494 19.734 -6.837 1.00 0.70 H new ATOM 0 HD3 LYS B 3 -8.145 21.084 -5.930 1.00 0.70 H new ATOM 0 HE2 LYS B 3 -5.239 20.595 -6.679 1.00 0.77 H new ATOM 0 HE3 LYS B 3 -6.276 21.893 -7.239 1.00 0.77 H new ATOM 0 HZ1 LYS B 3 -5.051 22.912 -5.601 1.00 0.66 H new ATOM 0 HZ2 LYS B 3 -6.435 22.464 -4.725 1.00 0.66 H new ATOM 0 HZ3 LYS B 3 -5.014 21.544 -4.597 1.00 0.66 H new ATOM 73 N PRO B 4 -7.573 20.976 -1.692 1.00 0.40 N ATOM 74 CA PRO B 4 -7.563 22.366 -1.226 1.00 0.61 C ATOM 75 C PRO B 4 -7.273 23.366 -2.358 1.00 0.67 C ATOM 76 O PRO B 4 -7.517 23.082 -3.534 1.00 0.64 O ATOM 77 CB PRO B 4 -6.429 22.368 -0.203 1.00 0.73 C ATOM 78 CG PRO B 4 -5.471 21.342 -0.703 1.00 0.65 C ATOM 79 CD PRO B 4 -6.294 20.292 -1.408 1.00 0.48 C ATOM 0 HA PRO B 4 -8.528 22.676 -0.825 1.00 0.61 H new ATOM 0 HB2 PRO B 4 -5.959 23.349 -0.134 1.00 0.73 H new ATOM 0 HB3 PRO B 4 -6.793 22.118 0.793 1.00 0.73 H new ATOM 0 HG2 PRO B 4 -4.746 21.788 -1.384 1.00 0.65 H new ATOM 0 HG3 PRO B 4 -4.907 20.904 0.121 1.00 0.65 H new ATOM 0 HD2 PRO B 4 -5.810 19.953 -2.324 1.00 0.48 H new ATOM 0 HD3 PRO B 4 -6.442 19.412 -0.781 1.00 0.48 H new ATOM 87 N LEU B 5 -6.742 24.535 -2.004 1.00 0.86 N ATOM 88 CA LEU B 5 -6.419 25.559 -2.983 1.00 1.00 C ATOM 89 C LEU B 5 -4.988 25.425 -3.494 1.00 0.92 C ATOM 90 O LEU B 5 -4.573 24.376 -3.988 1.00 0.77 O ATOM 91 CB LEU B 5 -6.644 26.942 -2.377 1.00 1.27 C ATOM 92 CG LEU B 5 -8.099 27.265 -2.047 1.00 1.45 C ATOM 93 CD1 LEU B 5 -8.211 28.680 -1.526 1.00 1.75 C ATOM 94 CD2 LEU B 5 -8.983 27.077 -3.271 1.00 1.51 C ATOM 0 H LEU B 5 -6.527 24.793 -1.041 1.00 0.86 H new ATOM 0 HA LEU B 5 -7.081 25.427 -3.839 1.00 1.00 H new ATOM 0 HB2 LEU B 5 -6.052 27.025 -1.466 1.00 1.27 H new ATOM 0 HB3 LEU B 5 -6.268 27.693 -3.071 1.00 1.27 H new ATOM 0 HG LEU B 5 -8.440 26.577 -1.273 1.00 1.45 H new ATOM 0 HD11 LEU B 5 -9.253 28.901 -1.294 1.00 1.75 H new ATOM 0 HD12 LEU B 5 -7.608 28.784 -0.624 1.00 1.75 H new ATOM 0 HD13 LEU B 5 -7.853 29.376 -2.284 1.00 1.75 H new ATOM 0 HD21 LEU B 5 -10.016 27.312 -3.014 1.00 1.51 H new ATOM 0 HD22 LEU B 5 -8.647 27.741 -4.068 1.00 1.51 H new ATOM 0 HD23 LEU B 5 -8.920 26.043 -3.610 1.00 1.51 H new ATOM 106 N PHE B 6 -4.252 26.505 -3.370 1.00 1.07 N ATOM 107 CA PHE B 6 -2.855 26.569 -3.812 1.00 1.08 C ATOM 108 C PHE B 6 -1.902 25.941 -2.788 1.00 1.04 C ATOM 109 O PHE B 6 -0.942 26.575 -2.352 1.00 1.18 O ATOM 110 CB PHE B 6 -2.439 28.021 -4.080 1.00 1.30 C ATOM 111 CG PHE B 6 -3.094 28.639 -5.286 1.00 1.44 C ATOM 112 CD1 PHE B 6 -4.473 28.747 -5.376 1.00 1.53 C ATOM 113 CD2 PHE B 6 -2.321 29.120 -6.331 1.00 1.60 C ATOM 114 CE1 PHE B 6 -5.069 29.317 -6.486 1.00 1.74 C ATOM 115 CE2 PHE B 6 -2.910 29.693 -7.443 1.00 1.79 C ATOM 116 CZ PHE B 6 -4.286 29.791 -7.520 1.00 1.85 C ATOM 0 H PHE B 6 -4.595 27.374 -2.960 1.00 1.07 H new ATOM 0 HA PHE B 6 -2.785 25.995 -4.736 1.00 1.08 H new ATOM 0 HB2 PHE B 6 -2.677 28.623 -3.203 1.00 1.30 H new ATOM 0 HB3 PHE B 6 -1.357 28.059 -4.209 1.00 1.30 H new ATOM 0 HD1 PHE B 6 -5.090 28.381 -4.569 1.00 1.53 H new ATOM 0 HD2 PHE B 6 -1.245 29.046 -6.276 1.00 1.60 H new ATOM 0 HE1 PHE B 6 -6.145 29.391 -6.544 1.00 1.74 H new ATOM 0 HE2 PHE B 6 -2.295 30.063 -8.250 1.00 1.79 H new ATOM 0 HZ PHE B 6 -4.749 30.238 -8.388 1.00 1.85 H new ATOM 126 N TYR B 7 -2.165 24.698 -2.409 1.00 0.91 N ATOM 127 CA TYR B 7 -1.316 24.010 -1.438 1.00 0.99 C ATOM 128 C TYR B 7 -0.897 22.628 -1.941 1.00 0.96 C ATOM 129 O TYR B 7 0.291 22.322 -2.020 1.00 1.17 O ATOM 130 CB TYR B 7 -2.047 23.887 -0.096 1.00 1.06 C ATOM 131 CG TYR B 7 -1.206 23.303 1.018 1.00 1.25 C ATOM 132 CD1 TYR B 7 0.065 23.794 1.291 1.00 1.44 C ATOM 133 CD2 TYR B 7 -1.689 22.263 1.803 1.00 1.30 C ATOM 134 CE1 TYR B 7 0.832 23.265 2.312 1.00 1.66 C ATOM 135 CE2 TYR B 7 -0.930 21.729 2.827 1.00 1.54 C ATOM 136 CZ TYR B 7 0.331 22.233 3.077 1.00 1.71 C ATOM 137 OH TYR B 7 1.092 21.701 4.098 1.00 1.97 O ATOM 0 H TYR B 7 -2.951 24.147 -2.753 1.00 0.91 H new ATOM 0 HA TYR B 7 -0.411 24.603 -1.302 1.00 0.99 H new ATOM 0 HB2 TYR B 7 -2.396 24.874 0.207 1.00 1.06 H new ATOM 0 HB3 TYR B 7 -2.931 23.265 -0.233 1.00 1.06 H new ATOM 0 HD1 TYR B 7 0.460 24.603 0.695 1.00 1.44 H new ATOM 0 HD2 TYR B 7 -2.674 21.865 1.610 1.00 1.30 H new ATOM 0 HE1 TYR B 7 1.818 23.658 2.510 1.00 1.66 H new ATOM 0 HE2 TYR B 7 -1.321 20.922 3.429 1.00 1.54 H new ATOM 0 HH TYR B 7 0.592 20.983 4.539 1.00 1.97 H new ATOM 147 N THR B 8 -1.877 21.802 -2.282 1.00 0.79 N ATOM 148 CA THR B 8 -1.613 20.449 -2.778 1.00 0.86 C ATOM 149 C THR B 8 -2.618 20.047 -3.856 1.00 0.72 C ATOM 150 O THR B 8 -3.721 20.603 -3.932 1.00 0.58 O ATOM 151 CB THR B 8 -1.659 19.391 -1.650 1.00 0.99 C ATOM 152 OG1 THR B 8 -2.865 19.526 -0.890 1.00 0.86 O ATOM 153 CG2 THR B 8 -0.455 19.506 -0.724 1.00 1.33 C ATOM 0 H THR B 8 -2.867 22.042 -2.226 1.00 0.79 H new ATOM 0 HA THR B 8 -0.607 20.476 -3.197 1.00 0.86 H new ATOM 0 HB THR B 8 -1.634 18.409 -2.121 1.00 0.99 H new ATOM 0 HG1 THR B 8 -2.882 18.850 -0.181 1.00 0.86 H new ATOM 0 HG21 THR B 8 -0.522 18.747 0.056 1.00 1.33 H new ATOM 0 HG22 THR B 8 0.460 19.358 -1.297 1.00 1.33 H new ATOM 0 HG23 THR B 8 -0.441 20.495 -0.267 1.00 1.33 H new ATOM 161 N ILE B 9 -2.230 19.085 -4.692 1.00 0.89 N ATOM 162 CA ILE B 9 -3.091 18.604 -5.764 1.00 0.89 C ATOM 163 C ILE B 9 -4.222 17.717 -5.224 1.00 0.72 C ATOM 164 O ILE B 9 -4.480 17.678 -4.020 1.00 0.66 O ATOM 165 CB ILE B 9 -2.280 17.813 -6.809 1.00 1.23 C ATOM 166 CG1 ILE B 9 -1.517 16.661 -6.139 1.00 1.40 C ATOM 167 CG2 ILE B 9 -1.322 18.741 -7.547 1.00 1.47 C ATOM 168 CD1 ILE B 9 -0.777 15.771 -7.116 1.00 1.74 C ATOM 0 H ILE B 9 -1.321 18.624 -4.645 1.00 0.89 H new ATOM 0 HA ILE B 9 -3.530 19.482 -6.237 1.00 0.89 H new ATOM 0 HB ILE B 9 -2.971 17.384 -7.535 1.00 1.23 H new ATOM 0 HG12 ILE B 9 -0.804 17.075 -5.427 1.00 1.40 H new ATOM 0 HG13 ILE B 9 -2.220 16.054 -5.569 1.00 1.40 H new ATOM 0 HG21 ILE B 9 -0.755 18.169 -8.282 1.00 1.47 H new ATOM 0 HG22 ILE B 9 -1.890 19.522 -8.054 1.00 1.47 H new ATOM 0 HG23 ILE B 9 -0.635 19.197 -6.834 1.00 1.47 H new ATOM 0 HD11 ILE B 9 -0.262 14.981 -6.570 1.00 1.74 H new ATOM 0 HD12 ILE B 9 -1.487 15.327 -7.814 1.00 1.74 H new ATOM 0 HD13 ILE B 9 -0.048 16.364 -7.669 1.00 1.74 H new ATOM 180 N ASN B 10 -4.896 17.004 -6.118 1.00 0.72 N ATOM 181 CA ASN B 10 -5.988 16.130 -5.715 1.00 0.64 C ATOM 182 C ASN B 10 -5.447 14.909 -4.965 1.00 0.69 C ATOM 183 O ASN B 10 -4.549 14.217 -5.445 1.00 0.76 O ATOM 184 CB ASN B 10 -6.794 15.700 -6.940 1.00 0.66 C ATOM 185 CG ASN B 10 -8.218 15.324 -6.587 1.00 0.67 C ATOM 186 OD1 ASN B 10 -8.458 14.445 -5.768 1.00 0.70 O ATOM 187 ND2 ASN B 10 -9.176 15.992 -7.205 1.00 0.79 N ATOM 0 H ASN B 10 -4.707 17.014 -7.120 1.00 0.72 H new ATOM 0 HA ASN B 10 -6.647 16.677 -5.041 1.00 0.64 H new ATOM 0 HB2 ASN B 10 -6.804 16.511 -7.668 1.00 0.66 H new ATOM 0 HB3 ASN B 10 -6.303 14.851 -7.415 1.00 0.66 H new ATOM 0 HD21 ASN B 10 -10.154 15.782 -7.006 1.00 0.79 H new ATOM 0 HD22 ASN B 10 -8.937 16.717 -7.881 1.00 0.79 H new ATOM 194 N LEU B 11 -5.991 14.658 -3.778 1.00 0.78 N ATOM 195 CA LEU B 11 -5.552 13.536 -2.948 1.00 0.95 C ATOM 196 C LEU B 11 -6.063 12.184 -3.463 1.00 0.85 C ATOM 197 O LEU B 11 -5.993 11.180 -2.754 1.00 0.79 O ATOM 198 CB LEU B 11 -6.009 13.755 -1.505 1.00 1.22 C ATOM 199 CG LEU B 11 -5.518 15.055 -0.863 1.00 1.37 C ATOM 200 CD1 LEU B 11 -6.080 15.206 0.541 1.00 1.68 C ATOM 201 CD2 LEU B 11 -3.996 15.094 -0.833 1.00 1.51 C ATOM 0 H LEU B 11 -6.739 15.217 -3.367 1.00 0.78 H new ATOM 0 HA LEU B 11 -4.464 13.502 -2.995 1.00 0.95 H new ATOM 0 HB2 LEU B 11 -7.099 13.743 -1.479 1.00 1.22 H new ATOM 0 HB3 LEU B 11 -5.666 12.916 -0.900 1.00 1.22 H new ATOM 0 HG LEU B 11 -5.874 15.890 -1.467 1.00 1.37 H new ATOM 0 HD11 LEU B 11 -5.719 16.136 0.979 1.00 1.68 H new ATOM 0 HD12 LEU B 11 -7.169 15.224 0.497 1.00 1.68 H new ATOM 0 HD13 LEU B 11 -5.756 14.366 1.155 1.00 1.68 H new ATOM 0 HD21 LEU B 11 -3.665 16.025 -0.373 1.00 1.51 H new ATOM 0 HD22 LEU B 11 -3.622 14.250 -0.253 1.00 1.51 H new ATOM 0 HD23 LEU B 11 -3.610 15.035 -1.851 1.00 1.51 H new ATOM 213 N ILE B 12 -6.561 12.156 -4.695 1.00 0.91 N ATOM 214 CA ILE B 12 -7.062 10.922 -5.289 1.00 0.84 C ATOM 215 C ILE B 12 -5.916 9.946 -5.597 1.00 0.78 C ATOM 216 O ILE B 12 -6.050 8.743 -5.381 1.00 0.74 O ATOM 217 CB ILE B 12 -7.891 11.200 -6.570 1.00 0.86 C ATOM 218 CG1 ILE B 12 -8.490 9.902 -7.119 1.00 0.89 C ATOM 219 CG2 ILE B 12 -7.052 11.895 -7.637 1.00 0.85 C ATOM 220 CD1 ILE B 12 -9.487 9.252 -6.182 1.00 0.95 C ATOM 0 H ILE B 12 -6.628 12.974 -5.301 1.00 0.91 H new ATOM 0 HA ILE B 12 -7.721 10.459 -4.554 1.00 0.84 H new ATOM 0 HB ILE B 12 -8.706 11.871 -6.297 1.00 0.86 H new ATOM 0 HG12 ILE B 12 -8.980 10.111 -8.070 1.00 0.89 H new ATOM 0 HG13 ILE B 12 -7.684 9.198 -7.324 1.00 0.89 H new ATOM 0 HG21 ILE B 12 -7.664 12.075 -8.521 1.00 0.85 H new ATOM 0 HG22 ILE B 12 -6.686 12.846 -7.250 1.00 0.85 H new ATOM 0 HG23 ILE B 12 -6.206 11.262 -7.904 1.00 0.85 H new ATOM 0 HD11 ILE B 12 -9.870 8.338 -6.636 1.00 0.95 H new ATOM 0 HD12 ILE B 12 -8.996 9.011 -5.239 1.00 0.95 H new ATOM 0 HD13 ILE B 12 -10.313 9.939 -5.996 1.00 0.95 H new ATOM 232 N ILE B 13 -4.790 10.473 -6.085 1.00 0.80 N ATOM 233 CA ILE B 13 -3.623 9.648 -6.413 1.00 0.78 C ATOM 234 C ILE B 13 -3.094 8.899 -5.175 1.00 0.75 C ATOM 235 O ILE B 13 -3.102 7.667 -5.148 1.00 0.71 O ATOM 236 CB ILE B 13 -2.492 10.495 -7.043 1.00 0.85 C ATOM 237 CG1 ILE B 13 -2.985 11.168 -8.328 1.00 0.92 C ATOM 238 CG2 ILE B 13 -1.269 9.632 -7.320 1.00 0.86 C ATOM 239 CD1 ILE B 13 -1.972 12.105 -8.952 1.00 1.03 C ATOM 0 H ILE B 13 -4.661 11.469 -6.262 1.00 0.80 H new ATOM 0 HA ILE B 13 -3.952 8.911 -7.145 1.00 0.78 H new ATOM 0 HB ILE B 13 -2.205 11.273 -6.336 1.00 0.85 H new ATOM 0 HG12 ILE B 13 -3.249 10.398 -9.053 1.00 0.92 H new ATOM 0 HG13 ILE B 13 -3.896 11.725 -8.109 1.00 0.92 H new ATOM 0 HG21 ILE B 13 -0.484 10.245 -7.763 1.00 0.86 H new ATOM 0 HG22 ILE B 13 -0.909 9.201 -6.386 1.00 0.86 H new ATOM 0 HG23 ILE B 13 -1.537 8.832 -8.010 1.00 0.86 H new ATOM 0 HD11 ILE B 13 -2.392 12.544 -9.857 1.00 1.03 H new ATOM 0 HD12 ILE B 13 -1.726 12.897 -8.245 1.00 1.03 H new ATOM 0 HD13 ILE B 13 -1.069 11.549 -9.203 1.00 1.03 H new ATOM 251 N PRO B 14 -2.644 9.614 -4.116 1.00 0.80 N ATOM 252 CA PRO B 14 -2.148 8.964 -2.897 1.00 0.80 C ATOM 253 C PRO B 14 -3.188 8.010 -2.306 1.00 0.76 C ATOM 254 O PRO B 14 -2.852 6.920 -1.843 1.00 0.75 O ATOM 255 CB PRO B 14 -1.877 10.131 -1.935 1.00 0.87 C ATOM 256 CG PRO B 14 -2.587 11.305 -2.522 1.00 0.90 C ATOM 257 CD PRO B 14 -2.590 11.082 -4.005 1.00 0.87 C ATOM 0 HA PRO B 14 -1.264 8.356 -3.088 1.00 0.80 H new ATOM 0 HB2 PRO B 14 -2.247 9.909 -0.934 1.00 0.87 H new ATOM 0 HB3 PRO B 14 -0.808 10.324 -1.844 1.00 0.87 H new ATOM 0 HG2 PRO B 14 -3.604 11.380 -2.136 1.00 0.90 H new ATOM 0 HG3 PRO B 14 -2.080 12.236 -2.268 1.00 0.90 H new ATOM 0 HD2 PRO B 14 -3.448 11.555 -4.483 1.00 0.87 H new ATOM 0 HD3 PRO B 14 -1.696 11.490 -4.477 1.00 0.87 H new ATOM 265 N CYS B 15 -4.455 8.424 -2.346 1.00 0.77 N ATOM 266 CA CYS B 15 -5.551 7.609 -1.829 1.00 0.76 C ATOM 267 C CYS B 15 -5.719 6.311 -2.615 1.00 0.67 C ATOM 268 O CYS B 15 -5.762 5.236 -2.024 1.00 0.64 O ATOM 269 CB CYS B 15 -6.858 8.388 -1.864 1.00 0.81 C ATOM 270 SG CYS B 15 -8.279 7.492 -1.189 1.00 0.84 S ATOM 0 H CYS B 15 -4.746 9.322 -2.733 1.00 0.77 H new ATOM 0 HA CYS B 15 -5.299 7.355 -0.799 1.00 0.76 H new ATOM 0 HB2 CYS B 15 -6.730 9.315 -1.306 1.00 0.81 H new ATOM 0 HB3 CYS B 15 -7.075 8.665 -2.896 1.00 0.81 H new ATOM 0 HG CYS B 15 -8.023 6.217 -1.178 1.00 0.84 H new ATOM 276 N VAL B 16 -5.815 6.399 -3.945 1.00 0.65 N ATOM 277 CA VAL B 16 -5.975 5.193 -4.757 1.00 0.60 C ATOM 278 C VAL B 16 -4.755 4.278 -4.601 1.00 0.56 C ATOM 279 O VAL B 16 -4.897 3.060 -4.518 1.00 0.51 O ATOM 280 CB VAL B 16 -6.254 5.503 -6.252 1.00 0.62 C ATOM 281 CG1 VAL B 16 -5.054 6.130 -6.934 1.00 0.63 C ATOM 282 CG2 VAL B 16 -6.694 4.246 -6.986 1.00 0.63 C ATOM 0 H VAL B 16 -5.785 7.272 -4.471 1.00 0.65 H new ATOM 0 HA VAL B 16 -6.858 4.673 -4.384 1.00 0.60 H new ATOM 0 HB VAL B 16 -7.064 6.231 -6.288 1.00 0.62 H new ATOM 0 HG11 VAL B 16 -5.293 6.331 -7.978 1.00 0.63 H new ATOM 0 HG12 VAL B 16 -4.799 7.064 -6.434 1.00 0.63 H new ATOM 0 HG13 VAL B 16 -4.207 5.446 -6.880 1.00 0.63 H new ATOM 0 HG21 VAL B 16 -6.885 4.484 -8.032 1.00 0.63 H new ATOM 0 HG22 VAL B 16 -5.908 3.494 -6.922 1.00 0.63 H new ATOM 0 HG23 VAL B 16 -7.605 3.858 -6.530 1.00 0.63 H new ATOM 292 N LEU B 17 -3.561 4.873 -4.518 1.00 0.60 N ATOM 293 CA LEU B 17 -2.335 4.102 -4.330 1.00 0.60 C ATOM 294 C LEU B 17 -2.360 3.342 -2.999 1.00 0.59 C ATOM 295 O LEU B 17 -2.176 2.122 -2.976 1.00 0.56 O ATOM 296 CB LEU B 17 -1.113 5.022 -4.382 1.00 0.68 C ATOM 297 CG LEU B 17 -0.459 5.180 -5.761 1.00 0.72 C ATOM 298 CD1 LEU B 17 -1.486 5.557 -6.817 1.00 0.70 C ATOM 299 CD2 LEU B 17 0.641 6.225 -5.697 1.00 0.84 C ATOM 0 H LEU B 17 -3.421 5.882 -4.578 1.00 0.60 H new ATOM 0 HA LEU B 17 -2.269 3.375 -5.140 1.00 0.60 H new ATOM 0 HB2 LEU B 17 -1.408 6.009 -4.025 1.00 0.68 H new ATOM 0 HB3 LEU B 17 -0.365 4.642 -3.687 1.00 0.68 H new ATOM 0 HG LEU B 17 -0.025 4.221 -6.045 1.00 0.72 H new ATOM 0 HD11 LEU B 17 -0.993 5.662 -7.783 1.00 0.70 H new ATOM 0 HD12 LEU B 17 -2.246 4.778 -6.880 1.00 0.70 H new ATOM 0 HD13 LEU B 17 -1.957 6.502 -6.546 1.00 0.70 H new ATOM 0 HD21 LEU B 17 1.100 6.331 -6.680 1.00 0.84 H new ATOM 0 HD22 LEU B 17 0.217 7.181 -5.390 1.00 0.84 H new ATOM 0 HD23 LEU B 17 1.397 5.914 -4.975 1.00 0.84 H new ATOM 311 N ILE B 18 -2.603 4.056 -1.890 1.00 0.63 N ATOM 312 CA ILE B 18 -2.653 3.407 -0.575 1.00 0.64 C ATOM 313 C ILE B 18 -3.801 2.400 -0.499 1.00 0.57 C ATOM 314 O ILE B 18 -3.665 1.343 0.112 1.00 0.56 O ATOM 315 CB ILE B 18 -2.715 4.419 0.601 1.00 0.72 C ATOM 316 CG1 ILE B 18 -3.984 5.271 0.571 1.00 0.74 C ATOM 317 CG2 ILE B 18 -1.482 5.310 0.595 1.00 0.80 C ATOM 318 CD1 ILE B 18 -5.133 4.660 1.336 1.00 0.74 C ATOM 0 H ILE B 18 -2.765 5.063 -1.877 1.00 0.63 H new ATOM 0 HA ILE B 18 -1.713 2.866 -0.464 1.00 0.64 H new ATOM 0 HB ILE B 18 -2.739 3.839 1.523 1.00 0.72 H new ATOM 0 HG12 ILE B 18 -3.763 6.254 0.986 1.00 0.74 H new ATOM 0 HG13 ILE B 18 -4.287 5.423 -0.465 1.00 0.74 H new ATOM 0 HG21 ILE B 18 -1.538 6.015 1.425 1.00 0.80 H new ATOM 0 HG22 ILE B 18 -0.588 4.695 0.701 1.00 0.80 H new ATOM 0 HG23 ILE B 18 -1.435 5.859 -0.345 1.00 0.80 H new ATOM 0 HD11 ILE B 18 -6.001 5.316 1.274 1.00 0.74 H new ATOM 0 HD12 ILE B 18 -5.380 3.689 0.907 1.00 0.74 H new ATOM 0 HD13 ILE B 18 -4.848 4.533 2.380 1.00 0.74 H new ATOM 330 N THR B 19 -4.919 2.708 -1.152 1.00 0.55 N ATOM 331 CA THR B 19 -6.060 1.796 -1.173 1.00 0.52 C ATOM 332 C THR B 19 -5.686 0.527 -1.934 1.00 0.46 C ATOM 333 O THR B 19 -5.975 -0.586 -1.493 1.00 0.43 O ATOM 334 CB THR B 19 -7.303 2.436 -1.835 1.00 0.55 C ATOM 335 OG1 THR B 19 -7.612 3.685 -1.206 1.00 0.63 O ATOM 336 CG2 THR B 19 -8.510 1.514 -1.741 1.00 0.57 C ATOM 0 H THR B 19 -5.059 3.575 -1.670 1.00 0.55 H new ATOM 0 HA THR B 19 -6.312 1.562 -0.139 1.00 0.52 H new ATOM 0 HB THR B 19 -7.070 2.603 -2.887 1.00 0.55 H new ATOM 0 HG1 THR B 19 -6.812 4.250 -1.190 1.00 0.63 H new ATOM 0 HG21 THR B 19 -9.369 1.990 -2.214 1.00 0.57 H new ATOM 0 HG22 THR B 19 -8.290 0.574 -2.248 1.00 0.57 H new ATOM 0 HG23 THR B 19 -8.736 1.317 -0.693 1.00 0.57 H new ATOM 344 N SER B 20 -5.019 0.710 -3.075 1.00 0.45 N ATOM 345 CA SER B 20 -4.578 -0.407 -3.907 1.00 0.43 C ATOM 346 C SER B 20 -3.606 -1.318 -3.158 1.00 0.42 C ATOM 347 O SER B 20 -3.810 -2.533 -3.110 1.00 0.39 O ATOM 348 CB SER B 20 -3.918 0.101 -5.192 1.00 0.48 C ATOM 349 OG SER B 20 -3.464 -0.973 -6.001 1.00 0.50 O ATOM 0 H SER B 20 -4.772 1.628 -3.444 1.00 0.45 H new ATOM 0 HA SER B 20 -5.465 -0.987 -4.162 1.00 0.43 H new ATOM 0 HB2 SER B 20 -4.630 0.706 -5.754 1.00 0.48 H new ATOM 0 HB3 SER B 20 -3.078 0.749 -4.940 1.00 0.48 H new ATOM 0 HG SER B 20 -3.049 -0.617 -6.814 1.00 0.50 H new ATOM 355 N LEU B 21 -2.554 -0.744 -2.560 1.00 0.47 N ATOM 356 CA LEU B 21 -1.593 -1.552 -1.822 1.00 0.50 C ATOM 357 C LEU B 21 -2.245 -2.200 -0.598 1.00 0.46 C ATOM 358 O LEU B 21 -1.976 -3.367 -0.292 1.00 0.47 O ATOM 359 CB LEU B 21 -0.356 -0.728 -1.447 1.00 0.58 C ATOM 360 CG LEU B 21 -0.612 0.602 -0.738 1.00 0.62 C ATOM 361 CD1 LEU B 21 -0.643 0.419 0.770 1.00 0.66 C ATOM 362 CD2 LEU B 21 0.443 1.620 -1.137 1.00 0.70 C ATOM 0 H LEU B 21 -2.354 0.256 -2.575 1.00 0.47 H new ATOM 0 HA LEU B 21 -1.256 -2.360 -2.471 1.00 0.50 H new ATOM 0 HB2 LEU B 21 0.280 -1.339 -0.807 1.00 0.58 H new ATOM 0 HB3 LEU B 21 0.208 -0.526 -2.357 1.00 0.58 H new ATOM 0 HG LEU B 21 -1.589 0.974 -1.047 1.00 0.62 H new ATOM 0 HD11 LEU B 21 -0.827 1.380 1.249 1.00 0.66 H new ATOM 0 HD12 LEU B 21 -1.439 -0.277 1.036 1.00 0.66 H new ATOM 0 HD13 LEU B 21 0.314 0.022 1.108 1.00 0.66 H new ATOM 0 HD21 LEU B 21 0.250 2.563 -0.626 1.00 0.70 H new ATOM 0 HD22 LEU B 21 1.429 1.250 -0.857 1.00 0.70 H new ATOM 0 HD23 LEU B 21 0.407 1.778 -2.215 1.00 0.70 H new ATOM 374 N ALA B 22 -3.130 -1.462 0.085 1.00 0.46 N ATOM 375 CA ALA B 22 -3.821 -2.017 1.244 1.00 0.45 C ATOM 376 C ALA B 22 -4.625 -3.239 0.837 1.00 0.39 C ATOM 377 O ALA B 22 -4.393 -4.312 1.353 1.00 0.40 O ATOM 378 CB ALA B 22 -4.726 -0.996 1.913 1.00 0.50 C ATOM 0 H ALA B 22 -3.377 -0.499 -0.143 1.00 0.46 H new ATOM 0 HA ALA B 22 -3.061 -2.306 1.970 1.00 0.45 H new ATOM 0 HB1 ALA B 22 -5.219 -1.454 2.770 1.00 0.50 H new ATOM 0 HB2 ALA B 22 -4.131 -0.146 2.248 1.00 0.50 H new ATOM 0 HB3 ALA B 22 -5.478 -0.655 1.201 1.00 0.50 H new ATOM 384 N ILE B 23 -5.541 -3.076 -0.115 1.00 0.34 N ATOM 385 CA ILE B 23 -6.353 -4.201 -0.602 1.00 0.30 C ATOM 386 C ILE B 23 -5.458 -5.338 -1.108 1.00 0.29 C ATOM 387 O ILE B 23 -5.743 -6.502 -0.863 1.00 0.31 O ATOM 388 CB ILE B 23 -7.324 -3.756 -1.723 1.00 0.32 C ATOM 389 CG1 ILE B 23 -8.248 -2.638 -1.224 1.00 0.39 C ATOM 390 CG2 ILE B 23 -8.147 -4.934 -2.231 1.00 0.34 C ATOM 391 CD1 ILE B 23 -9.078 -3.018 -0.015 1.00 0.45 C ATOM 0 H ILE B 23 -5.743 -2.183 -0.566 1.00 0.34 H new ATOM 0 HA ILE B 23 -6.945 -4.562 0.239 1.00 0.30 H new ATOM 0 HB ILE B 23 -6.728 -3.373 -2.551 1.00 0.32 H new ATOM 0 HG12 ILE B 23 -7.644 -1.765 -0.977 1.00 0.39 H new ATOM 0 HG13 ILE B 23 -8.917 -2.345 -2.033 1.00 0.39 H new ATOM 0 HG21 ILE B 23 -8.821 -4.595 -3.018 1.00 0.34 H new ATOM 0 HG22 ILE B 23 -7.480 -5.699 -2.629 1.00 0.34 H new ATOM 0 HG23 ILE B 23 -8.729 -5.352 -1.410 1.00 0.34 H new ATOM 0 HD11 ILE B 23 -9.704 -2.175 0.276 1.00 0.45 H new ATOM 0 HD12 ILE B 23 -9.710 -3.871 -0.261 1.00 0.45 H new ATOM 0 HD13 ILE B 23 -8.418 -3.282 0.811 1.00 0.45 H new ATOM 403 N LEU B 24 -4.361 -4.998 -1.783 1.00 0.32 N ATOM 404 CA LEU B 24 -3.424 -6.013 -2.275 1.00 0.38 C ATOM 405 C LEU B 24 -2.904 -6.873 -1.112 1.00 0.41 C ATOM 406 O LEU B 24 -2.858 -8.100 -1.205 1.00 0.44 O ATOM 407 CB LEU B 24 -2.252 -5.347 -3.002 1.00 0.46 C ATOM 408 CG LEU B 24 -1.235 -6.306 -3.624 1.00 0.58 C ATOM 409 CD1 LEU B 24 -1.883 -7.140 -4.718 1.00 0.62 C ATOM 410 CD2 LEU B 24 -0.046 -5.533 -4.174 1.00 0.69 C ATOM 0 H LEU B 24 -4.098 -4.037 -2.002 1.00 0.32 H new ATOM 0 HA LEU B 24 -3.952 -6.658 -2.977 1.00 0.38 H new ATOM 0 HB2 LEU B 24 -2.651 -4.707 -3.789 1.00 0.46 H new ATOM 0 HB3 LEU B 24 -1.731 -4.699 -2.298 1.00 0.46 H new ATOM 0 HG LEU B 24 -0.879 -6.982 -2.847 1.00 0.58 H new ATOM 0 HD11 LEU B 24 -1.143 -7.815 -5.147 1.00 0.62 H new ATOM 0 HD12 LEU B 24 -2.702 -7.721 -4.295 1.00 0.62 H new ATOM 0 HD13 LEU B 24 -2.269 -6.482 -5.497 1.00 0.62 H new ATOM 0 HD21 LEU B 24 0.669 -6.229 -4.613 1.00 0.69 H new ATOM 0 HD22 LEU B 24 -0.388 -4.834 -4.937 1.00 0.69 H new ATOM 0 HD23 LEU B 24 0.434 -4.981 -3.366 1.00 0.69 H new ATOM 422 N VAL B 25 -2.529 -6.217 -0.013 1.00 0.43 N ATOM 423 CA VAL B 25 -2.034 -6.919 1.179 1.00 0.50 C ATOM 424 C VAL B 25 -3.190 -7.502 2.014 1.00 0.46 C ATOM 425 O VAL B 25 -3.136 -8.640 2.479 1.00 0.51 O ATOM 426 CB VAL B 25 -1.210 -5.957 2.066 1.00 0.57 C ATOM 427 CG1 VAL B 25 -0.821 -6.611 3.384 1.00 0.66 C ATOM 428 CG2 VAL B 25 0.024 -5.477 1.321 1.00 0.64 C ATOM 0 H VAL B 25 -2.557 -5.202 0.080 1.00 0.43 H new ATOM 0 HA VAL B 25 -1.404 -7.739 0.833 1.00 0.50 H new ATOM 0 HB VAL B 25 -1.836 -5.096 2.298 1.00 0.57 H new ATOM 0 HG11 VAL B 25 -0.243 -5.907 3.983 1.00 0.66 H new ATOM 0 HG12 VAL B 25 -1.721 -6.896 3.928 1.00 0.66 H new ATOM 0 HG13 VAL B 25 -0.220 -7.498 3.186 1.00 0.66 H new ATOM 0 HG21 VAL B 25 0.594 -4.801 1.958 1.00 0.64 H new ATOM 0 HG22 VAL B 25 0.644 -6.333 1.054 1.00 0.64 H new ATOM 0 HG23 VAL B 25 -0.279 -4.952 0.415 1.00 0.64 H new ATOM 438 N PHE B 26 -4.212 -6.679 2.204 1.00 0.40 N ATOM 439 CA PHE B 26 -5.407 -7.014 2.986 1.00 0.39 C ATOM 440 C PHE B 26 -6.213 -8.169 2.383 1.00 0.36 C ATOM 441 O PHE B 26 -6.613 -9.094 3.087 1.00 0.40 O ATOM 442 CB PHE B 26 -6.292 -5.763 3.082 1.00 0.39 C ATOM 443 CG PHE B 26 -5.797 -4.727 4.065 1.00 0.47 C ATOM 444 CD1 PHE B 26 -4.452 -4.644 4.400 1.00 0.55 C ATOM 445 CD2 PHE B 26 -6.681 -3.837 4.656 1.00 0.56 C ATOM 446 CE1 PHE B 26 -4.000 -3.700 5.299 1.00 0.64 C ATOM 447 CE2 PHE B 26 -6.233 -2.890 5.559 1.00 0.66 C ATOM 448 CZ PHE B 26 -4.891 -2.822 5.881 1.00 0.67 C ATOM 0 H PHE B 26 -4.240 -5.738 1.812 1.00 0.40 H new ATOM 0 HA PHE B 26 -5.079 -7.344 3.972 1.00 0.39 H new ATOM 0 HB2 PHE B 26 -6.364 -5.306 2.095 1.00 0.39 H new ATOM 0 HB3 PHE B 26 -7.300 -6.066 3.367 1.00 0.39 H new ATOM 0 HD1 PHE B 26 -3.749 -5.329 3.950 1.00 0.55 H new ATOM 0 HD2 PHE B 26 -7.731 -3.884 4.408 1.00 0.56 H new ATOM 0 HE1 PHE B 26 -2.950 -3.648 5.547 1.00 0.64 H new ATOM 0 HE2 PHE B 26 -6.932 -2.203 6.013 1.00 0.66 H new ATOM 0 HZ PHE B 26 -4.540 -2.083 6.587 1.00 0.67 H new ATOM 458 N TYR B 27 -6.463 -8.102 1.083 1.00 0.31 N ATOM 459 CA TYR B 27 -7.237 -9.125 0.383 1.00 0.30 C ATOM 460 C TYR B 27 -6.340 -10.233 -0.177 1.00 0.35 C ATOM 461 O TYR B 27 -6.386 -10.535 -1.371 1.00 0.39 O ATOM 462 CB TYR B 27 -8.044 -8.479 -0.749 1.00 0.30 C ATOM 463 CG TYR B 27 -9.275 -7.721 -0.295 1.00 0.33 C ATOM 464 CD1 TYR B 27 -9.253 -6.914 0.836 1.00 0.38 C ATOM 465 CD2 TYR B 27 -10.460 -7.807 -1.014 1.00 0.41 C ATOM 466 CE1 TYR B 27 -10.375 -6.220 1.239 1.00 0.45 C ATOM 467 CE2 TYR B 27 -11.588 -7.115 -0.617 1.00 0.48 C ATOM 468 CZ TYR B 27 -11.541 -6.323 0.509 1.00 0.48 C ATOM 469 OH TYR B 27 -12.663 -5.632 0.906 1.00 0.58 O ATOM 0 H TYR B 27 -6.138 -7.343 0.484 1.00 0.31 H new ATOM 0 HA TYR B 27 -7.915 -9.583 1.103 1.00 0.30 H new ATOM 0 HB2 TYR B 27 -7.394 -7.796 -1.296 1.00 0.30 H new ATOM 0 HB3 TYR B 27 -8.350 -9.257 -1.449 1.00 0.30 H new ATOM 0 HD1 TYR B 27 -8.342 -6.829 1.409 1.00 0.38 H new ATOM 0 HD2 TYR B 27 -10.500 -8.425 -1.899 1.00 0.41 H new ATOM 0 HE1 TYR B 27 -10.341 -5.599 2.122 1.00 0.45 H new ATOM 0 HE2 TYR B 27 -12.502 -7.195 -1.187 1.00 0.48 H new ATOM 0 HH TYR B 27 -13.397 -5.813 0.282 1.00 0.58 H new ATOM 479 N LEU B 28 -5.522 -10.833 0.684 1.00 0.40 N ATOM 480 CA LEU B 28 -4.624 -11.904 0.263 1.00 0.49 C ATOM 481 C LEU B 28 -5.412 -13.162 -0.124 1.00 0.48 C ATOM 482 O LEU B 28 -6.284 -13.614 0.617 1.00 0.46 O ATOM 483 CB LEU B 28 -3.603 -12.231 1.366 1.00 0.59 C ATOM 484 CG LEU B 28 -4.166 -12.853 2.653 1.00 0.61 C ATOM 485 CD1 LEU B 28 -3.042 -13.452 3.474 1.00 0.74 C ATOM 486 CD2 LEU B 28 -4.915 -11.822 3.485 1.00 0.60 C ATOM 0 H LEU B 28 -5.463 -10.596 1.674 1.00 0.40 H new ATOM 0 HA LEU B 28 -4.081 -11.555 -0.616 1.00 0.49 H new ATOM 0 HB2 LEU B 28 -2.860 -12.913 0.953 1.00 0.59 H new ATOM 0 HB3 LEU B 28 -3.080 -11.312 1.631 1.00 0.59 H new ATOM 0 HG LEU B 28 -4.868 -13.636 2.367 1.00 0.61 H new ATOM 0 HD11 LEU B 28 -3.450 -13.891 4.384 1.00 0.74 H new ATOM 0 HD12 LEU B 28 -2.539 -14.225 2.893 1.00 0.74 H new ATOM 0 HD13 LEU B 28 -2.327 -12.672 3.736 1.00 0.74 H new ATOM 0 HD21 LEU B 28 -5.301 -12.294 4.389 1.00 0.60 H new ATOM 0 HD22 LEU B 28 -4.237 -11.014 3.759 1.00 0.60 H new ATOM 0 HD23 LEU B 28 -5.744 -11.419 2.904 1.00 0.60 H new ATOM 498 N PRO B 29 -5.119 -13.736 -1.303 1.00 0.54 N ATOM 499 CA PRO B 29 -5.806 -14.939 -1.793 1.00 0.58 C ATOM 500 C PRO B 29 -5.618 -16.156 -0.882 1.00 0.65 C ATOM 501 O PRO B 29 -4.498 -16.504 -0.506 1.00 0.76 O ATOM 502 CB PRO B 29 -5.165 -15.193 -3.163 1.00 0.69 C ATOM 503 CG PRO B 29 -3.874 -14.447 -3.138 1.00 0.74 C ATOM 504 CD PRO B 29 -4.104 -13.255 -2.254 1.00 0.62 C ATOM 0 HA PRO B 29 -6.885 -14.788 -1.830 1.00 0.58 H new ATOM 0 HB2 PRO B 29 -5.001 -16.258 -3.329 1.00 0.69 H new ATOM 0 HB3 PRO B 29 -5.808 -14.840 -3.969 1.00 0.69 H new ATOM 0 HG2 PRO B 29 -3.069 -15.072 -2.750 1.00 0.74 H new ATOM 0 HG3 PRO B 29 -3.582 -14.138 -4.142 1.00 0.74 H new ATOM 0 HD2 PRO B 29 -3.190 -12.947 -1.746 1.00 0.62 H new ATOM 0 HD3 PRO B 29 -4.459 -12.395 -2.821 1.00 0.62 H new ATOM 512 N SER B 30 -6.726 -16.802 -0.535 1.00 0.63 N ATOM 513 CA SER B 30 -6.691 -17.983 0.331 1.00 0.72 C ATOM 514 C SER B 30 -7.739 -19.011 -0.085 1.00 0.77 C ATOM 515 O SER B 30 -7.496 -20.217 -0.014 1.00 0.87 O ATOM 516 CB SER B 30 -6.917 -17.596 1.800 1.00 0.70 C ATOM 517 OG SER B 30 -8.211 -17.045 2.003 1.00 0.65 O ATOM 0 H SER B 30 -7.661 -16.530 -0.838 1.00 0.63 H new ATOM 0 HA SER B 30 -5.701 -18.427 0.224 1.00 0.72 H new ATOM 0 HB2 SER B 30 -6.792 -18.475 2.432 1.00 0.70 H new ATOM 0 HB3 SER B 30 -6.161 -16.873 2.107 1.00 0.70 H new ATOM 0 HG SER B 30 -8.860 -17.770 2.123 1.00 0.65 H new ATOM 523 N ASP B 31 -8.905 -18.532 -0.506 1.00 0.71 N ATOM 524 CA ASP B 31 -9.990 -19.417 -0.913 1.00 0.79 C ATOM 525 C ASP B 31 -10.984 -18.710 -1.851 1.00 0.78 C ATOM 526 O ASP B 31 -10.858 -18.788 -3.074 1.00 0.84 O ATOM 527 CB ASP B 31 -10.695 -19.964 0.339 1.00 0.85 C ATOM 528 CG ASP B 31 -10.929 -18.897 1.398 1.00 0.76 C ATOM 529 OD1 ASP B 31 -11.901 -18.116 1.254 1.00 0.75 O ATOM 530 OD2 ASP B 31 -10.122 -18.820 2.354 1.00 0.77 O ATOM 0 H ASP B 31 -9.122 -17.538 -0.574 1.00 0.71 H new ATOM 0 HA ASP B 31 -9.569 -20.248 -1.479 1.00 0.79 H new ATOM 0 HB2 ASP B 31 -11.652 -20.399 0.051 1.00 0.85 H new ATOM 0 HB3 ASP B 31 -10.095 -20.768 0.766 1.00 0.85 H new ATOM 535 N CYS B 32 -11.965 -18.025 -1.276 1.00 0.78 N ATOM 536 CA CYS B 32 -12.976 -17.315 -2.059 1.00 0.82 C ATOM 537 C CYS B 32 -13.632 -16.184 -1.256 1.00 0.78 C ATOM 538 O CYS B 32 -14.295 -15.318 -1.828 1.00 0.84 O ATOM 539 CB CYS B 32 -14.051 -18.288 -2.548 1.00 0.96 C ATOM 540 SG CYS B 32 -15.311 -17.524 -3.596 1.00 1.09 S ATOM 0 H CYS B 32 -12.084 -17.944 -0.266 1.00 0.78 H new ATOM 0 HA CYS B 32 -12.468 -16.870 -2.915 1.00 0.82 H new ATOM 0 HB2 CYS B 32 -13.572 -19.094 -3.103 1.00 0.96 H new ATOM 0 HB3 CYS B 32 -14.537 -18.741 -1.684 1.00 0.96 H new ATOM 0 HG CYS B 32 -15.406 -16.260 -3.309 1.00 1.09 H new ATOM 546 N GLY B 33 -13.448 -16.186 0.066 1.00 0.74 N ATOM 547 CA GLY B 33 -14.031 -15.142 0.898 1.00 0.76 C ATOM 548 C GLY B 33 -13.415 -13.775 0.635 1.00 0.66 C ATOM 549 O GLY B 33 -14.108 -12.757 0.634 1.00 0.73 O ATOM 0 H GLY B 33 -12.909 -16.888 0.573 1.00 0.74 H new ATOM 0 HA2 GLY B 33 -15.105 -15.094 0.716 1.00 0.76 H new ATOM 0 HA3 GLY B 33 -13.897 -15.401 1.948 1.00 0.76 H new ATOM 553 N GLU B 34 -12.106 -13.765 0.414 1.00 0.55 N ATOM 554 CA GLU B 34 -11.361 -12.540 0.146 1.00 0.47 C ATOM 555 C GLU B 34 -11.670 -11.984 -1.256 1.00 0.51 C ATOM 556 O GLU B 34 -11.751 -10.771 -1.444 1.00 0.52 O ATOM 557 CB GLU B 34 -9.850 -12.790 0.318 1.00 0.40 C ATOM 558 CG GLU B 34 -9.215 -13.707 -0.729 1.00 0.42 C ATOM 559 CD GLU B 34 -9.579 -15.183 -0.594 1.00 0.50 C ATOM 560 OE1 GLU B 34 -10.348 -15.542 0.314 1.00 0.54 O ATOM 561 OE2 GLU B 34 -9.091 -15.992 -1.418 1.00 0.56 O ATOM 0 H GLU B 34 -11.530 -14.607 0.415 1.00 0.55 H new ATOM 0 HA GLU B 34 -11.677 -11.787 0.868 1.00 0.47 H new ATOM 0 HB2 GLU B 34 -9.335 -11.830 0.296 1.00 0.40 H new ATOM 0 HB3 GLU B 34 -9.680 -13.220 1.305 1.00 0.40 H new ATOM 0 HG2 GLU B 34 -9.512 -13.363 -1.720 1.00 0.42 H new ATOM 0 HG3 GLU B 34 -8.131 -13.608 -0.669 1.00 0.42 H new ATOM 568 N LYS B 35 -11.861 -12.880 -2.227 1.00 0.57 N ATOM 569 CA LYS B 35 -12.184 -12.487 -3.605 1.00 0.66 C ATOM 570 C LYS B 35 -12.667 -13.700 -4.412 1.00 0.76 C ATOM 571 O LYS B 35 -13.451 -13.508 -5.366 1.00 0.90 O ATOM 572 CB LYS B 35 -10.975 -11.847 -4.313 1.00 0.65 C ATOM 573 CG LYS B 35 -10.052 -12.845 -5.007 1.00 0.67 C ATOM 574 CD LYS B 35 -9.072 -13.488 -4.044 1.00 0.61 C ATOM 575 CE LYS B 35 -8.804 -14.943 -4.404 1.00 0.70 C ATOM 576 NZ LYS B 35 -9.879 -15.846 -3.902 1.00 0.71 N ATOM 577 OXT LYS B 35 -12.235 -14.833 -4.086 1.00 0.74 O ATOM 0 H LYS B 35 -11.798 -13.888 -2.085 1.00 0.57 H new ATOM 0 HA LYS B 35 -12.981 -11.745 -3.550 1.00 0.66 H new ATOM 0 HB2 LYS B 35 -11.338 -11.132 -5.051 1.00 0.65 H new ATOM 0 HB3 LYS B 35 -10.397 -11.284 -3.581 1.00 0.65 H new ATOM 0 HG2 LYS B 35 -10.652 -13.621 -5.484 1.00 0.67 H new ATOM 0 HG3 LYS B 35 -9.500 -12.337 -5.798 1.00 0.67 H new ATOM 0 HD2 LYS B 35 -8.135 -12.932 -4.053 1.00 0.61 H new ATOM 0 HD3 LYS B 35 -9.467 -13.431 -3.030 1.00 0.61 H new ATOM 0 HE2 LYS B 35 -8.724 -15.040 -5.487 1.00 0.70 H new ATOM 0 HE3 LYS B 35 -7.846 -15.250 -3.985 1.00 0.70 H new ATOM 0 HZ1 LYS B 35 -10.015 -16.630 -4.572 1.00 0.71 H new ATOM 0 HZ2 LYS B 35 -9.607 -16.227 -2.973 1.00 0.71 H new ATOM 0 HZ3 LYS B 35 -10.766 -15.312 -3.810 1.00 0.71 H new TER 591 LYS B 35