USER MOD reduce.3.24.130724 H: found=0, std=0, add=597, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 593 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: A 28 LYS NZ :NH3+ -121:sc= 1.21 (180deg=-0.663) USER MOD Set 1.2: A 29 HIS : +bothHN:sc= -0.0401 K(o=1.1,f=-4.7!) USER MOD Set 1.3: A 61 THR OG1 : rot -110:sc= -0.087 USER MOD Set 2.1: A 15 CYS SG : rot 180:sc= 0.59 USER MOD Set 2.2: A 17 SER OG : rot -82:sc= 1.26 USER MOD Single : A 1 MET CE :methyl 169:sc= 0 (180deg=-0.146) USER MOD Single : A 1 MET N :NH3+ 175:sc= 2.32 (180deg=2.06) USER MOD Single : A 13 MET CE :methyl 179:sc= -3.09! (180deg=-3.29!) USER MOD Single : A 14 THR OG1 : rot -40:sc= 0.903 USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD Single : A 20 HIS :FLIP no HD1:sc= -0.111 F(o=-0.9,f=-0.11) USER MOD Single : A 21 LYS NZ :NH3+ -174:sc=-0.00167 (180deg=-0.0508) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 79:sc= 0.626 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 CYS SG : rot 130:sc= -0.645 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -140:sc=-0.00282 USER MOD Single : A 42 ASN : amide:sc= 3.08 K(o=3.1,f=-9!) USER MOD Single : A 43 LYS NZ :NH3+ 173:sc= 1.25 (180deg=1.07) USER MOD Single : A 45 HIS : no HE2:sc= -1.26 K(o=-1.3,f=-3.8!) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 HIS : no HE2:sc= 0.798 K(o=0.8,f=-10!) USER MOD Single : A 64 SER OG : rot -15:sc= 0.396 USER MOD Single : A 70 SER OG : rot -177:sc= -0.114 USER MOD Single : A 73 LYS NZ :NH3+ -174:sc= 1.94 (180deg=1.76) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.697 0.632 -15.423 1.00 7.15 N ATOM 2 CA MET A 1 7.389 1.329 -16.527 1.00 6.37 C ATOM 3 C MET A 1 8.077 2.546 -15.916 1.00 5.26 C ATOM 4 O MET A 1 7.400 3.495 -15.536 1.00 4.73 O ATOM 5 CB MET A 1 6.434 1.729 -17.661 1.00 6.40 C ATOM 6 CG MET A 1 5.879 0.513 -18.417 1.00 8.02 C ATOM 7 SD MET A 1 4.861 0.885 -19.872 1.00 8.56 S ATOM 8 CE MET A 1 6.083 1.614 -20.987 1.00 8.85 C ATOM 0 H1 MET A 1 6.142 -0.160 -15.806 1.00 7.15 H new ATOM 0 H2 MET A 1 7.399 0.268 -14.748 1.00 7.15 H new ATOM 0 H3 MET A 1 6.062 1.297 -14.937 1.00 7.15 H new ATOM 0 HA MET A 1 8.115 0.663 -16.992 1.00 6.37 H new ATOM 0 HB2 MET A 1 5.606 2.305 -17.248 1.00 6.40 H new ATOM 0 HB3 MET A 1 6.958 2.380 -18.361 1.00 6.40 H new ATOM 0 HG2 MET A 1 6.717 -0.108 -18.733 1.00 8.02 H new ATOM 0 HG3 MET A 1 5.285 -0.082 -17.724 1.00 8.02 H new ATOM 0 HE1 MET A 1 5.653 1.712 -21.984 1.00 8.85 H new ATOM 0 HE2 MET A 1 6.371 2.598 -20.618 1.00 8.85 H new ATOM 0 HE3 MET A 1 6.963 0.972 -21.033 1.00 8.85 H new ATOM 20 N GLY A 2 9.376 2.423 -15.621 1.00 5.92 N ATOM 21 CA GLY A 2 9.804 2.829 -14.289 1.00 6.23 C ATOM 22 C GLY A 2 8.934 2.026 -13.320 1.00 5.78 C ATOM 23 O GLY A 2 8.639 0.861 -13.613 1.00 6.17 O ATOM 0 H GLY A 2 10.103 2.070 -16.243 1.00 5.92 H new ATOM 0 HA2 GLY A 2 10.862 2.617 -14.135 1.00 6.23 H new ATOM 0 HA3 GLY A 2 9.669 3.901 -14.143 1.00 6.23 H new ATOM 27 N ASP A 3 8.396 2.659 -12.279 1.00 5.52 N ATOM 28 CA ASP A 3 7.261 2.097 -11.562 1.00 4.90 C ATOM 29 C ASP A 3 5.976 2.489 -12.289 1.00 2.42 C ATOM 30 O ASP A 3 5.688 1.947 -13.360 1.00 2.41 O ATOM 31 CB ASP A 3 7.289 2.497 -10.082 1.00 6.25 C ATOM 32 CG ASP A 3 8.389 1.747 -9.352 1.00 8.41 C ATOM 33 OD1 ASP A 3 8.151 0.550 -9.077 1.00 9.23 O ATOM 34 OD2 ASP A 3 9.451 2.359 -9.125 1.00 9.54 O ATOM 0 H ASP A 3 8.727 3.554 -11.918 1.00 5.52 H new ATOM 0 HA ASP A 3 7.313 1.008 -11.558 1.00 4.90 H new ATOM 0 HB2 ASP A 3 7.451 3.571 -9.992 1.00 6.25 H new ATOM 0 HB3 ASP A 3 6.325 2.280 -9.622 1.00 6.25 H new ATOM 39 N GLY A 4 5.167 3.370 -11.689 1.00 1.13 N ATOM 40 CA GLY A 4 3.774 3.550 -12.077 1.00 1.84 C ATOM 41 C GLY A 4 2.891 2.457 -11.465 1.00 1.78 C ATOM 42 O GLY A 4 1.667 2.570 -11.484 1.00 2.52 O ATOM 0 H GLY A 4 5.464 3.974 -10.923 1.00 1.13 H new ATOM 0 HA2 GLY A 4 3.425 4.530 -11.751 1.00 1.84 H new ATOM 0 HA3 GLY A 4 3.689 3.526 -13.163 1.00 1.84 H new ATOM 46 N VAL A 5 3.505 1.404 -10.916 1.00 1.12 N ATOM 47 CA VAL A 5 2.872 0.253 -10.311 1.00 0.97 C ATOM 48 C VAL A 5 3.886 -0.327 -9.321 1.00 0.96 C ATOM 49 O VAL A 5 5.090 -0.288 -9.580 1.00 1.32 O ATOM 50 CB VAL A 5 2.386 -0.730 -11.392 1.00 1.09 C ATOM 51 CG1 VAL A 5 3.448 -0.999 -12.465 1.00 1.84 C ATOM 52 CG2 VAL A 5 1.879 -2.038 -10.772 1.00 1.77 C ATOM 0 H VAL A 5 4.523 1.340 -10.886 1.00 1.12 H new ATOM 0 HA VAL A 5 1.965 0.509 -9.763 1.00 0.97 H new ATOM 0 HB VAL A 5 1.548 -0.248 -11.895 1.00 1.09 H new ATOM 0 HG11 VAL A 5 3.052 -1.698 -13.201 1.00 1.84 H new ATOM 0 HG12 VAL A 5 3.712 -0.064 -12.958 1.00 1.84 H new ATOM 0 HG13 VAL A 5 4.336 -1.427 -11.999 1.00 1.84 H new ATOM 0 HG21 VAL A 5 1.544 -2.709 -11.563 1.00 1.77 H new ATOM 0 HG22 VAL A 5 2.685 -2.512 -10.212 1.00 1.77 H new ATOM 0 HG23 VAL A 5 1.047 -1.824 -10.101 1.00 1.77 H new ATOM 62 N LEU A 6 3.400 -0.782 -8.166 1.00 0.85 N ATOM 63 CA LEU A 6 4.167 -1.466 -7.143 1.00 0.96 C ATOM 64 C LEU A 6 3.194 -2.349 -6.371 1.00 0.74 C ATOM 65 O LEU A 6 2.303 -1.857 -5.677 1.00 0.75 O ATOM 66 CB LEU A 6 4.880 -0.465 -6.222 1.00 1.13 C ATOM 67 CG LEU A 6 5.542 -1.107 -4.992 1.00 1.40 C ATOM 68 CD1 LEU A 6 6.690 -2.043 -5.386 1.00 2.23 C ATOM 69 CD2 LEU A 6 6.086 -0.007 -4.073 1.00 1.88 C ATOM 0 H LEU A 6 2.417 -0.676 -7.914 1.00 0.85 H new ATOM 0 HA LEU A 6 4.953 -2.074 -7.591 1.00 0.96 H new ATOM 0 HB2 LEU A 6 5.641 0.063 -6.797 1.00 1.13 H new ATOM 0 HB3 LEU A 6 4.159 0.281 -5.886 1.00 1.13 H new ATOM 0 HG LEU A 6 4.784 -1.697 -4.477 1.00 1.40 H new ATOM 0 HD11 LEU A 6 7.131 -2.476 -4.488 1.00 2.23 H new ATOM 0 HD12 LEU A 6 6.307 -2.840 -6.023 1.00 2.23 H new ATOM 0 HD13 LEU A 6 7.450 -1.479 -5.927 1.00 2.23 H new ATOM 0 HD21 LEU A 6 6.556 -0.461 -3.200 1.00 1.88 H new ATOM 0 HD22 LEU A 6 6.823 0.587 -4.613 1.00 1.88 H new ATOM 0 HD23 LEU A 6 5.267 0.636 -3.751 1.00 1.88 H new ATOM 81 N GLU A 7 3.386 -3.657 -6.495 1.00 0.75 N ATOM 82 CA GLU A 7 2.598 -4.645 -5.797 1.00 0.71 C ATOM 83 C GLU A 7 3.350 -5.047 -4.530 1.00 0.68 C ATOM 84 O GLU A 7 4.481 -5.538 -4.620 1.00 0.80 O ATOM 85 CB GLU A 7 2.382 -5.838 -6.739 1.00 0.88 C ATOM 86 CG GLU A 7 0.950 -6.347 -6.592 1.00 1.09 C ATOM 87 CD GLU A 7 -0.057 -5.522 -7.371 1.00 0.95 C ATOM 88 OE1 GLU A 7 0.298 -4.405 -7.792 1.00 2.07 O ATOM 89 OE2 GLU A 7 -1.173 -6.065 -7.559 1.00 1.83 O ATOM 0 H GLU A 7 4.107 -4.059 -7.095 1.00 0.75 H new ATOM 0 HA GLU A 7 1.622 -4.258 -5.506 1.00 0.71 H new ATOM 0 HB2 GLU A 7 2.570 -5.540 -7.770 1.00 0.88 H new ATOM 0 HB3 GLU A 7 3.089 -6.634 -6.504 1.00 0.88 H new ATOM 0 HG2 GLU A 7 0.902 -7.382 -6.930 1.00 1.09 H new ATOM 0 HG3 GLU A 7 0.676 -6.343 -5.537 1.00 1.09 H new ATOM 96 N LEU A 8 2.747 -4.869 -3.351 1.00 0.62 N ATOM 97 CA LEU A 8 3.323 -5.412 -2.129 1.00 0.67 C ATOM 98 C LEU A 8 2.280 -6.138 -1.282 1.00 0.47 C ATOM 99 O LEU A 8 1.116 -5.749 -1.251 1.00 0.52 O ATOM 100 CB LEU A 8 4.190 -4.367 -1.402 1.00 1.14 C ATOM 101 CG LEU A 8 3.597 -3.104 -0.768 1.00 0.91 C ATOM 102 CD1 LEU A 8 2.934 -2.157 -1.765 1.00 2.52 C ATOM 103 CD2 LEU A 8 2.664 -3.417 0.392 1.00 2.10 C ATOM 0 H LEU A 8 1.873 -4.360 -3.222 1.00 0.62 H new ATOM 0 HA LEU A 8 4.030 -6.201 -2.386 1.00 0.67 H new ATOM 0 HB2 LEU A 8 4.717 -4.897 -0.608 1.00 1.14 H new ATOM 0 HB3 LEU A 8 4.942 -4.034 -2.117 1.00 1.14 H new ATOM 0 HG LEU A 8 4.460 -2.569 -0.371 1.00 0.91 H new ATOM 0 HD11 LEU A 8 2.540 -1.289 -1.236 1.00 2.52 H new ATOM 0 HD12 LEU A 8 3.669 -1.831 -2.501 1.00 2.52 H new ATOM 0 HD13 LEU A 8 2.119 -2.674 -2.271 1.00 2.52 H new ATOM 0 HD21 LEU A 8 2.272 -2.487 0.805 1.00 2.10 H new ATOM 0 HD22 LEU A 8 1.838 -4.034 0.038 1.00 2.10 H new ATOM 0 HD23 LEU A 8 3.213 -3.954 1.166 1.00 2.10 H new ATOM 115 N VAL A 9 2.698 -7.207 -0.603 1.00 0.49 N ATOM 116 CA VAL A 9 1.881 -7.904 0.377 1.00 0.59 C ATOM 117 C VAL A 9 1.866 -7.046 1.639 1.00 0.70 C ATOM 118 O VAL A 9 2.904 -6.519 2.031 1.00 0.81 O ATOM 119 CB VAL A 9 2.463 -9.304 0.650 1.00 0.80 C ATOM 120 CG1 VAL A 9 2.022 -9.900 1.997 1.00 1.84 C ATOM 121 CG2 VAL A 9 2.013 -10.260 -0.459 1.00 1.37 C ATOM 0 H VAL A 9 3.626 -7.614 -0.723 1.00 0.49 H new ATOM 0 HA VAL A 9 0.863 -8.049 0.016 1.00 0.59 H new ATOM 0 HB VAL A 9 3.546 -9.188 0.678 1.00 0.80 H new ATOM 0 HG11 VAL A 9 2.469 -10.886 2.122 1.00 1.84 H new ATOM 0 HG12 VAL A 9 2.348 -9.248 2.807 1.00 1.84 H new ATOM 0 HG13 VAL A 9 0.936 -9.989 2.017 1.00 1.84 H new ATOM 0 HG21 VAL A 9 2.422 -11.253 -0.272 1.00 1.37 H new ATOM 0 HG22 VAL A 9 0.924 -10.313 -0.474 1.00 1.37 H new ATOM 0 HG23 VAL A 9 2.372 -9.896 -1.421 1.00 1.37 H new ATOM 131 N VAL A 10 0.688 -6.906 2.248 1.00 0.76 N ATOM 132 CA VAL A 10 0.433 -6.250 3.517 1.00 0.81 C ATOM 133 C VAL A 10 -0.234 -7.293 4.402 1.00 0.84 C ATOM 134 O VAL A 10 -1.442 -7.495 4.306 1.00 1.52 O ATOM 135 CB VAL A 10 -0.504 -5.047 3.320 1.00 0.92 C ATOM 136 CG1 VAL A 10 -0.734 -4.331 4.653 1.00 1.86 C ATOM 137 CG2 VAL A 10 0.080 -4.069 2.310 1.00 1.96 C ATOM 0 H VAL A 10 -0.168 -7.276 1.834 1.00 0.76 H new ATOM 0 HA VAL A 10 1.355 -5.875 3.962 1.00 0.81 H new ATOM 0 HB VAL A 10 -1.456 -5.417 2.941 1.00 0.92 H new ATOM 0 HG11 VAL A 10 -1.399 -3.481 4.500 1.00 1.86 H new ATOM 0 HG12 VAL A 10 -1.187 -5.022 5.364 1.00 1.86 H new ATOM 0 HG13 VAL A 10 0.220 -3.979 5.046 1.00 1.86 H new ATOM 0 HG21 VAL A 10 -0.599 -3.225 2.186 1.00 1.96 H new ATOM 0 HG22 VAL A 10 1.044 -3.709 2.668 1.00 1.96 H new ATOM 0 HG23 VAL A 10 0.213 -4.572 1.352 1.00 1.96 H new ATOM 147 N ARG A 11 0.539 -7.980 5.242 1.00 0.56 N ATOM 148 CA ARG A 11 -0.045 -9.033 6.052 1.00 0.63 C ATOM 149 C ARG A 11 -0.757 -8.398 7.251 1.00 0.61 C ATOM 150 O ARG A 11 -0.165 -7.596 7.977 1.00 0.68 O ATOM 151 CB ARG A 11 1.007 -10.097 6.398 1.00 0.77 C ATOM 152 CG ARG A 11 1.860 -9.777 7.626 1.00 1.74 C ATOM 153 CD ARG A 11 3.242 -10.428 7.516 1.00 1.73 C ATOM 154 NE ARG A 11 4.080 -9.668 6.578 1.00 2.88 N ATOM 155 CZ ARG A 11 5.310 -10.011 6.174 1.00 3.70 C ATOM 156 NH1 ARG A 11 5.953 -11.020 6.759 1.00 3.77 N ATOM 157 NH2 ARG A 11 5.889 -9.317 5.197 1.00 5.12 N ATOM 0 H ARG A 11 1.539 -7.830 5.374 1.00 0.56 H new ATOM 0 HA ARG A 11 -0.809 -9.581 5.501 1.00 0.63 H new ATOM 0 HB2 ARG A 11 0.501 -11.049 6.562 1.00 0.77 H new ATOM 0 HB3 ARG A 11 1.666 -10.230 5.540 1.00 0.77 H new ATOM 0 HG2 ARG A 11 1.969 -8.697 7.727 1.00 1.74 H new ATOM 0 HG3 ARG A 11 1.357 -10.132 8.526 1.00 1.74 H new ATOM 0 HD2 ARG A 11 3.717 -10.461 8.497 1.00 1.73 H new ATOM 0 HD3 ARG A 11 3.142 -11.458 7.175 1.00 1.73 H new ATOM 0 HE ARG A 11 3.691 -8.804 6.202 1.00 2.88 H new ATOM 0 HH11 ARG A 11 5.509 -11.536 7.519 1.00 3.77 H new ATOM 0 HH12 ARG A 11 6.890 -11.277 6.447 1.00 3.77 H new ATOM 0 HH21 ARG A 11 5.396 -8.535 4.766 1.00 5.12 H new ATOM 0 HH22 ARG A 11 6.825 -9.567 4.879 1.00 5.12 H new ATOM 171 N GLY A 12 -2.035 -8.742 7.419 1.00 0.93 N ATOM 172 CA GLY A 12 -2.848 -8.418 8.590 1.00 1.04 C ATOM 173 C GLY A 12 -4.175 -7.734 8.244 1.00 1.07 C ATOM 174 O GLY A 12 -4.881 -7.268 9.136 1.00 1.58 O ATOM 0 H GLY A 12 -2.550 -9.273 6.717 1.00 0.93 H new ATOM 0 HA2 GLY A 12 -3.054 -9.334 9.144 1.00 1.04 H new ATOM 0 HA3 GLY A 12 -2.275 -7.768 9.251 1.00 1.04 H new ATOM 178 N MET A 13 -4.541 -7.669 6.963 1.00 1.23 N ATOM 179 CA MET A 13 -5.805 -7.102 6.533 1.00 1.21 C ATOM 180 C MET A 13 -6.903 -8.140 6.774 1.00 1.23 C ATOM 181 O MET A 13 -6.857 -9.217 6.179 1.00 1.79 O ATOM 182 CB MET A 13 -5.737 -6.763 5.045 1.00 1.49 C ATOM 183 CG MET A 13 -4.519 -5.927 4.638 1.00 0.95 C ATOM 184 SD MET A 13 -4.191 -5.975 2.861 1.00 1.68 S ATOM 185 CE MET A 13 -5.801 -5.442 2.271 1.00 1.41 C ATOM 0 H MET A 13 -3.961 -8.012 6.197 1.00 1.23 H new ATOM 0 HA MET A 13 -6.018 -6.191 7.092 1.00 1.21 H new ATOM 0 HB2 MET A 13 -5.732 -7.691 4.474 1.00 1.49 H new ATOM 0 HB3 MET A 13 -6.642 -6.223 4.767 1.00 1.49 H new ATOM 0 HG2 MET A 13 -4.676 -4.893 4.945 1.00 0.95 H new ATOM 0 HG3 MET A 13 -3.641 -6.289 5.174 1.00 0.95 H new ATOM 0 HE1 MET A 13 -5.791 -5.392 1.182 1.00 1.41 H new ATOM 0 HE2 MET A 13 -6.561 -6.153 2.594 1.00 1.41 H new ATOM 0 HE3 MET A 13 -6.030 -4.457 2.678 1.00 1.41 H new ATOM 195 N THR A 14 -7.873 -7.831 7.641 1.00 0.89 N ATOM 196 CA THR A 14 -8.890 -8.795 8.055 1.00 1.02 C ATOM 197 C THR A 14 -10.274 -8.161 8.263 1.00 1.14 C ATOM 198 O THR A 14 -11.130 -8.786 8.887 1.00 2.32 O ATOM 199 CB THR A 14 -8.382 -9.552 9.298 1.00 1.29 C ATOM 200 OG1 THR A 14 -9.278 -10.581 9.662 1.00 2.17 O ATOM 201 CG2 THR A 14 -8.160 -8.630 10.503 1.00 1.05 C ATOM 0 H THR A 14 -7.973 -6.912 8.071 1.00 0.89 H new ATOM 0 HA THR A 14 -9.043 -9.509 7.246 1.00 1.02 H new ATOM 0 HB THR A 14 -7.419 -9.980 9.019 1.00 1.29 H new ATOM 0 HG1 THR A 14 -10.200 -10.265 9.555 1.00 2.17 H new ATOM 0 HG21 THR A 14 -7.803 -9.217 11.349 1.00 1.05 H new ATOM 0 HG22 THR A 14 -7.420 -7.871 10.249 1.00 1.05 H new ATOM 0 HG23 THR A 14 -9.100 -8.146 10.769 1.00 1.05 H new ATOM 209 N CYS A 15 -10.520 -6.947 7.755 1.00 0.79 N ATOM 210 CA CYS A 15 -11.821 -6.288 7.864 1.00 1.00 C ATOM 211 C CYS A 15 -11.844 -5.055 6.962 1.00 0.81 C ATOM 212 O CYS A 15 -10.835 -4.358 6.890 1.00 1.03 O ATOM 213 CB CYS A 15 -12.097 -5.869 9.314 1.00 1.46 C ATOM 214 SG CYS A 15 -13.663 -4.967 9.362 1.00 2.55 S ATOM 0 H CYS A 15 -9.820 -6.396 7.257 1.00 0.79 H new ATOM 0 HA CYS A 15 -12.595 -6.989 7.552 1.00 1.00 H new ATOM 0 HB2 CYS A 15 -12.145 -6.746 9.959 1.00 1.46 H new ATOM 0 HB3 CYS A 15 -11.287 -5.242 9.688 1.00 1.46 H new ATOM 0 HG CYS A 15 -13.917 -4.604 10.584 1.00 2.55 H new ATOM 220 N ALA A 16 -12.978 -4.784 6.299 1.00 0.73 N ATOM 221 CA ALA A 16 -13.210 -3.654 5.394 1.00 0.58 C ATOM 222 C ALA A 16 -12.589 -2.337 5.882 1.00 0.69 C ATOM 223 O ALA A 16 -12.049 -1.568 5.092 1.00 1.22 O ATOM 224 CB ALA A 16 -14.717 -3.482 5.190 1.00 0.65 C ATOM 0 H ALA A 16 -13.801 -5.381 6.386 1.00 0.73 H new ATOM 0 HA ALA A 16 -12.714 -3.888 4.452 1.00 0.58 H new ATOM 0 HB1 ALA A 16 -14.900 -2.643 4.518 1.00 0.65 H new ATOM 0 HB2 ALA A 16 -15.132 -4.392 4.756 1.00 0.65 H new ATOM 0 HB3 ALA A 16 -15.194 -3.288 6.150 1.00 0.65 H new ATOM 230 N SER A 17 -12.668 -2.084 7.187 1.00 0.60 N ATOM 231 CA SER A 17 -12.034 -0.942 7.831 1.00 0.71 C ATOM 232 C SER A 17 -10.510 -0.949 7.636 1.00 0.58 C ATOM 233 O SER A 17 -9.974 -0.178 6.849 1.00 0.81 O ATOM 234 CB SER A 17 -12.412 -0.972 9.311 1.00 1.09 C ATOM 235 OG SER A 17 -12.024 -2.212 9.880 1.00 1.23 O ATOM 0 H SER A 17 -13.184 -2.679 7.835 1.00 0.60 H new ATOM 0 HA SER A 17 -12.387 -0.018 7.374 1.00 0.71 H new ATOM 0 HB2 SER A 17 -11.924 -0.151 9.837 1.00 1.09 H new ATOM 0 HB3 SER A 17 -13.487 -0.830 9.424 1.00 1.09 H new ATOM 0 HG SER A 17 -12.702 -2.890 9.679 1.00 1.23 H new ATOM 241 N CYS A 18 -9.805 -1.817 8.371 1.00 0.76 N ATOM 242 CA CYS A 18 -8.361 -2.013 8.302 1.00 0.75 C ATOM 243 C CYS A 18 -7.882 -2.134 6.862 1.00 0.68 C ATOM 244 O CYS A 18 -6.811 -1.635 6.532 1.00 0.85 O ATOM 245 CB CYS A 18 -7.952 -3.266 9.086 1.00 1.21 C ATOM 246 SG CYS A 18 -8.086 -2.958 10.862 1.00 1.85 S ATOM 0 H CYS A 18 -10.249 -2.426 9.058 1.00 0.76 H new ATOM 0 HA CYS A 18 -7.891 -1.136 8.748 1.00 0.75 H new ATOM 0 HB2 CYS A 18 -8.589 -4.104 8.805 1.00 1.21 H new ATOM 0 HB3 CYS A 18 -6.929 -3.545 8.833 1.00 1.21 H new ATOM 0 HG CYS A 18 -7.739 -4.027 11.515 1.00 1.85 H new ATOM 252 N VAL A 19 -8.688 -2.781 6.019 1.00 0.72 N ATOM 253 CA VAL A 19 -8.533 -2.762 4.579 1.00 0.81 C ATOM 254 C VAL A 19 -8.471 -1.311 4.101 1.00 0.76 C ATOM 255 O VAL A 19 -7.381 -0.786 3.871 1.00 0.97 O ATOM 256 CB VAL A 19 -9.660 -3.597 3.941 1.00 0.85 C ATOM 257 CG1 VAL A 19 -9.911 -3.401 2.441 1.00 1.00 C ATOM 258 CG2 VAL A 19 -9.378 -5.078 4.174 1.00 1.16 C ATOM 0 H VAL A 19 -9.480 -3.342 6.333 1.00 0.72 H new ATOM 0 HA VAL A 19 -7.597 -3.224 4.265 1.00 0.81 H new ATOM 0 HB VAL A 19 -10.562 -3.236 4.434 1.00 0.85 H new ATOM 0 HG11 VAL A 19 -10.729 -4.047 2.121 1.00 1.00 H new ATOM 0 HG12 VAL A 19 -10.174 -2.361 2.249 1.00 1.00 H new ATOM 0 HG13 VAL A 19 -9.009 -3.656 1.885 1.00 1.00 H new ATOM 0 HG21 VAL A 19 -10.172 -5.675 3.725 1.00 1.16 H new ATOM 0 HG22 VAL A 19 -8.424 -5.343 3.719 1.00 1.16 H new ATOM 0 HG23 VAL A 19 -9.337 -5.276 5.245 1.00 1.16 H new ATOM 268 N HIS A 20 -9.616 -0.637 3.966 1.00 0.61 N ATOM 269 CA HIS A 20 -9.645 0.628 3.246 1.00 0.83 C ATOM 270 C HIS A 20 -8.824 1.723 3.938 1.00 0.76 C ATOM 271 O HIS A 20 -8.489 2.739 3.333 1.00 0.90 O ATOM 272 CB HIS A 20 -11.069 1.023 2.828 1.00 1.05 C ATOM 273 CG HIS A 20 -12.000 1.607 3.860 1.00 1.07 C ATOM 274 ND1 HIS A 20 -11.708 1.974 5.145 1.00 1.64 N flip ATOM 275 CD2 HIS A 20 -13.272 2.055 3.596 1.00 1.03 C flip ATOM 276 CE1 HIS A 20 -12.805 2.645 5.678 1.00 1.62 C flip ATOM 277 NE2 HIS A 20 -13.721 2.670 4.702 1.00 1.34 N flip ATOM 0 H HIS A 20 -10.515 -0.942 4.339 1.00 0.61 H new ATOM 0 HA HIS A 20 -9.123 0.484 2.300 1.00 0.83 H new ATOM 0 HB2 HIS A 20 -10.985 1.745 2.015 1.00 1.05 H new ATOM 0 HB3 HIS A 20 -11.549 0.135 2.417 1.00 1.05 H new ATOM 0 HD2 HIS A 20 -13.812 1.934 2.668 1.00 1.03 H new ATOM 0 HE1 HIS A 20 -12.898 3.059 6.671 1.00 1.62 H new ATOM 0 HE2 HIS A 20 -14.642 3.101 4.788 1.00 1.34 H new ATOM 285 N LYS A 21 -8.482 1.511 5.213 1.00 0.61 N ATOM 286 CA LYS A 21 -7.650 2.398 5.994 1.00 0.58 C ATOM 287 C LYS A 21 -6.315 2.568 5.282 1.00 0.52 C ATOM 288 O LYS A 21 -5.778 3.672 5.253 1.00 0.53 O ATOM 289 CB LYS A 21 -7.467 1.812 7.403 1.00 0.56 C ATOM 290 CG LYS A 21 -6.562 2.639 8.328 1.00 0.57 C ATOM 291 CD LYS A 21 -7.145 4.038 8.567 1.00 2.20 C ATOM 292 CE LYS A 21 -6.356 4.883 9.579 1.00 2.82 C ATOM 293 NZ LYS A 21 -6.307 4.276 10.927 1.00 3.13 N ATOM 0 H LYS A 21 -8.791 0.691 5.734 1.00 0.61 H new ATOM 0 HA LYS A 21 -8.116 3.378 6.095 1.00 0.58 H new ATOM 0 HB2 LYS A 21 -8.447 1.711 7.870 1.00 0.56 H new ATOM 0 HB3 LYS A 21 -7.052 0.808 7.313 1.00 0.56 H new ATOM 0 HG2 LYS A 21 -6.443 2.124 9.281 1.00 0.57 H new ATOM 0 HG3 LYS A 21 -5.569 2.726 7.887 1.00 0.57 H new ATOM 0 HD2 LYS A 21 -7.183 4.571 7.617 1.00 2.20 H new ATOM 0 HD3 LYS A 21 -8.172 3.937 8.917 1.00 2.20 H new ATOM 0 HE2 LYS A 21 -5.339 5.023 9.212 1.00 2.82 H new ATOM 0 HE3 LYS A 21 -6.808 5.872 9.649 1.00 2.82 H new ATOM 0 HZ1 LYS A 21 -5.851 4.936 11.589 1.00 3.13 H new ATOM 0 HZ2 LYS A 21 -7.274 4.073 11.252 1.00 3.13 H new ATOM 0 HZ3 LYS A 21 -5.761 3.391 10.890 1.00 3.13 H new ATOM 307 N ILE A 22 -5.778 1.481 4.723 1.00 0.50 N ATOM 308 CA ILE A 22 -4.509 1.512 4.016 1.00 0.48 C ATOM 309 C ILE A 22 -4.639 2.476 2.841 1.00 0.56 C ATOM 310 O ILE A 22 -3.979 3.509 2.828 1.00 0.52 O ATOM 311 CB ILE A 22 -4.102 0.088 3.600 1.00 0.46 C ATOM 312 CG1 ILE A 22 -3.830 -0.750 4.860 1.00 0.40 C ATOM 313 CG2 ILE A 22 -2.853 0.105 2.706 1.00 0.56 C ATOM 314 CD1 ILE A 22 -3.981 -2.249 4.606 1.00 0.53 C ATOM 0 H ILE A 22 -6.215 0.560 4.751 1.00 0.50 H new ATOM 0 HA ILE A 22 -3.706 1.876 4.657 1.00 0.48 H new ATOM 0 HB ILE A 22 -4.919 -0.353 3.028 1.00 0.46 H new ATOM 0 HG12 ILE A 22 -2.821 -0.545 5.219 1.00 0.40 H new ATOM 0 HG13 ILE A 22 -4.517 -0.447 5.650 1.00 0.40 H new ATOM 0 HG21 ILE A 22 -2.590 -0.916 2.429 1.00 0.56 H new ATOM 0 HG22 ILE A 22 -3.058 0.684 1.806 1.00 0.56 H new ATOM 0 HG23 ILE A 22 -2.023 0.559 3.248 1.00 0.56 H new ATOM 0 HD11 ILE A 22 -3.778 -2.796 5.527 1.00 0.53 H new ATOM 0 HD12 ILE A 22 -4.997 -2.461 4.274 1.00 0.53 H new ATOM 0 HD13 ILE A 22 -3.275 -2.560 3.836 1.00 0.53 H new ATOM 326 N GLU A 23 -5.512 2.167 1.880 1.00 0.69 N ATOM 327 CA GLU A 23 -5.707 3.002 0.701 1.00 0.73 C ATOM 328 C GLU A 23 -5.984 4.451 1.106 1.00 0.65 C ATOM 329 O GLU A 23 -5.227 5.353 0.748 1.00 0.64 O ATOM 330 CB GLU A 23 -6.778 2.438 -0.256 1.00 0.92 C ATOM 331 CG GLU A 23 -7.800 1.440 0.292 1.00 0.96 C ATOM 332 CD GLU A 23 -8.532 0.723 -0.839 1.00 1.78 C ATOM 333 OE1 GLU A 23 -7.877 -0.122 -1.492 1.00 3.06 O ATOM 334 OE2 GLU A 23 -9.731 1.020 -1.014 1.00 2.38 O ATOM 0 H GLU A 23 -6.100 1.334 1.900 1.00 0.69 H new ATOM 0 HA GLU A 23 -4.777 2.991 0.132 1.00 0.73 H new ATOM 0 HB2 GLU A 23 -7.329 3.282 -0.670 1.00 0.92 H new ATOM 0 HB3 GLU A 23 -6.260 1.958 -1.086 1.00 0.92 H new ATOM 0 HG2 GLU A 23 -7.296 0.709 0.924 1.00 0.96 H new ATOM 0 HG3 GLU A 23 -8.520 1.962 0.922 1.00 0.96 H new ATOM 341 N SER A 24 -7.043 4.655 1.893 1.00 0.69 N ATOM 342 CA SER A 24 -7.474 5.964 2.358 1.00 0.69 C ATOM 343 C SER A 24 -6.309 6.741 2.987 1.00 0.60 C ATOM 344 O SER A 24 -6.081 7.903 2.652 1.00 0.73 O ATOM 345 CB SER A 24 -8.669 5.792 3.309 1.00 0.82 C ATOM 346 OG SER A 24 -9.173 7.046 3.725 1.00 1.05 O ATOM 0 H SER A 24 -7.634 3.894 2.229 1.00 0.69 H new ATOM 0 HA SER A 24 -7.805 6.567 1.513 1.00 0.69 H new ATOM 0 HB2 SER A 24 -9.457 5.227 2.810 1.00 0.82 H new ATOM 0 HB3 SER A 24 -8.364 5.212 4.180 1.00 0.82 H new ATOM 0 HG SER A 24 -9.933 6.909 4.328 1.00 1.05 H new ATOM 352 N SER A 25 -5.539 6.098 3.872 1.00 0.47 N ATOM 353 CA SER A 25 -4.380 6.728 4.484 1.00 0.42 C ATOM 354 C SER A 25 -3.358 7.084 3.404 1.00 0.40 C ATOM 355 O SER A 25 -2.987 8.243 3.252 1.00 0.59 O ATOM 356 CB SER A 25 -3.781 5.810 5.559 1.00 0.41 C ATOM 357 OG SER A 25 -2.732 6.468 6.244 1.00 0.83 O ATOM 0 H SER A 25 -5.704 5.139 4.177 1.00 0.47 H new ATOM 0 HA SER A 25 -4.683 7.651 4.978 1.00 0.42 H new ATOM 0 HB2 SER A 25 -4.556 5.514 6.266 1.00 0.41 H new ATOM 0 HB3 SER A 25 -3.405 4.897 5.098 1.00 0.41 H new ATOM 0 HG SER A 25 -2.362 5.870 6.927 1.00 0.83 H new ATOM 363 N LEU A 26 -2.907 6.094 2.636 1.00 0.36 N ATOM 364 CA LEU A 26 -1.839 6.259 1.661 1.00 0.46 C ATOM 365 C LEU A 26 -2.156 7.380 0.665 1.00 0.53 C ATOM 366 O LEU A 26 -1.275 8.170 0.326 1.00 0.65 O ATOM 367 CB LEU A 26 -1.558 4.927 0.961 1.00 0.51 C ATOM 368 CG LEU A 26 -0.560 4.017 1.693 1.00 0.65 C ATOM 369 CD1 LEU A 26 -0.819 3.765 3.181 1.00 2.11 C ATOM 370 CD2 LEU A 26 -0.527 2.674 0.962 1.00 2.29 C ATOM 0 H LEU A 26 -3.279 5.145 2.676 1.00 0.36 H new ATOM 0 HA LEU A 26 -0.932 6.561 2.185 1.00 0.46 H new ATOM 0 HB2 LEU A 26 -2.499 4.390 0.841 1.00 0.51 H new ATOM 0 HB3 LEU A 26 -1.177 5.131 -0.040 1.00 0.51 H new ATOM 0 HG LEU A 26 0.389 4.553 1.672 1.00 0.65 H new ATOM 0 HD11 LEU A 26 -0.045 3.109 3.579 1.00 2.11 H new ATOM 0 HD12 LEU A 26 -0.803 4.713 3.719 1.00 2.11 H new ATOM 0 HD13 LEU A 26 -1.794 3.294 3.306 1.00 2.11 H new ATOM 0 HD21 LEU A 26 0.175 2.006 1.461 1.00 2.29 H new ATOM 0 HD22 LEU A 26 -1.522 2.229 0.973 1.00 2.29 H new ATOM 0 HD23 LEU A 26 -0.210 2.829 -0.069 1.00 2.29 H new ATOM 382 N THR A 27 -3.407 7.502 0.218 1.00 0.52 N ATOM 383 CA THR A 27 -3.818 8.611 -0.634 1.00 0.65 C ATOM 384 C THR A 27 -3.355 9.974 -0.078 1.00 0.94 C ATOM 385 O THR A 27 -2.941 10.841 -0.849 1.00 1.73 O ATOM 386 CB THR A 27 -5.335 8.548 -0.846 1.00 0.76 C ATOM 387 OG1 THR A 27 -5.684 7.278 -1.355 1.00 1.25 O ATOM 388 CG2 THR A 27 -5.832 9.609 -1.832 1.00 1.74 C ATOM 0 H THR A 27 -4.153 6.842 0.435 1.00 0.52 H new ATOM 0 HA THR A 27 -3.328 8.513 -1.603 1.00 0.65 H new ATOM 0 HB THR A 27 -5.802 8.733 0.122 1.00 0.76 H new ATOM 0 HG1 THR A 27 -5.693 6.624 -0.625 1.00 1.25 H new ATOM 0 HG21 THR A 27 -6.912 9.521 -1.947 1.00 1.74 H new ATOM 0 HG22 THR A 27 -5.587 10.601 -1.453 1.00 1.74 H new ATOM 0 HG23 THR A 27 -5.351 9.461 -2.799 1.00 1.74 H new ATOM 396 N LYS A 28 -3.340 10.163 1.251 1.00 0.75 N ATOM 397 CA LYS A 28 -2.931 11.424 1.869 1.00 0.81 C ATOM 398 C LYS A 28 -1.441 11.742 1.673 1.00 1.02 C ATOM 399 O LYS A 28 -0.936 12.717 2.232 1.00 1.75 O ATOM 400 CB LYS A 28 -3.338 11.457 3.357 1.00 0.73 C ATOM 401 CG LYS A 28 -2.320 10.811 4.319 1.00 2.12 C ATOM 402 CD LYS A 28 -1.516 11.820 5.162 1.00 3.55 C ATOM 403 CE LYS A 28 -0.054 11.372 5.323 1.00 4.97 C ATOM 404 NZ LYS A 28 0.778 11.780 4.170 1.00 6.57 N ATOM 0 H LYS A 28 -3.611 9.444 1.922 1.00 0.75 H new ATOM 0 HA LYS A 28 -3.466 12.219 1.349 1.00 0.81 H new ATOM 0 HB2 LYS A 28 -3.491 12.494 3.655 1.00 0.73 H new ATOM 0 HB3 LYS A 28 -4.296 10.949 3.469 1.00 0.73 H new ATOM 0 HG2 LYS A 28 -2.850 10.135 4.990 1.00 2.12 H new ATOM 0 HG3 LYS A 28 -1.625 10.204 3.739 1.00 2.12 H new ATOM 0 HD2 LYS A 28 -1.548 12.801 4.688 1.00 3.55 H new ATOM 0 HD3 LYS A 28 -1.977 11.926 6.144 1.00 3.55 H new ATOM 0 HE2 LYS A 28 0.358 11.799 6.237 1.00 4.97 H new ATOM 0 HE3 LYS A 28 -0.016 10.288 5.432 1.00 4.97 H new ATOM 0 HZ1 LYS A 28 1.197 10.937 3.729 1.00 6.57 H new ATOM 0 HZ2 LYS A 28 0.187 12.278 3.474 1.00 6.57 H new ATOM 0 HZ3 LYS A 28 1.536 12.413 4.496 1.00 6.57 H new ATOM 418 N HIS A 29 -0.678 10.904 0.969 1.00 0.66 N ATOM 419 CA HIS A 29 0.686 11.221 0.578 1.00 0.78 C ATOM 420 C HIS A 29 0.702 12.058 -0.708 1.00 0.96 C ATOM 421 O HIS A 29 1.705 12.701 -1.000 1.00 2.40 O ATOM 422 CB HIS A 29 1.488 9.936 0.383 1.00 0.79 C ATOM 423 CG HIS A 29 1.701 9.070 1.597 1.00 0.73 C ATOM 424 ND1 HIS A 29 2.876 8.434 1.899 1.00 1.54 N ATOM 425 CD2 HIS A 29 0.759 8.608 2.474 1.00 0.84 C ATOM 426 CE1 HIS A 29 2.646 7.610 2.926 1.00 1.25 C ATOM 427 NE2 HIS A 29 1.369 7.692 3.335 1.00 0.75 N ATOM 0 H HIS A 29 -0.994 9.986 0.656 1.00 0.66 H new ATOM 0 HA HIS A 29 1.146 11.808 1.373 1.00 0.78 H new ATOM 0 HB2 HIS A 29 0.987 9.336 -0.377 1.00 0.79 H new ATOM 0 HB3 HIS A 29 2.466 10.205 -0.017 1.00 0.79 H new ATOM 0 HD1 HIS A 29 3.769 8.566 1.424 1.00 1.54 H new ATOM 0 HD2 HIS A 29 -0.280 8.901 2.497 1.00 0.84 H new ATOM 0 HE1 HIS A 29 3.389 6.963 3.369 1.00 1.25 H new ATOM 0 HE2 HIS A 29 0.936 7.191 4.111 1.00 0.75 H new ATOM 435 N ARG A 30 -0.383 12.041 -1.493 1.00 1.09 N ATOM 436 CA ARG A 30 -0.586 12.862 -2.691 1.00 1.04 C ATOM 437 C ARG A 30 0.363 12.558 -3.863 1.00 0.98 C ATOM 438 O ARG A 30 0.181 13.123 -4.938 1.00 1.48 O ATOM 439 CB ARG A 30 -0.508 14.360 -2.351 1.00 1.29 C ATOM 440 CG ARG A 30 -1.394 14.780 -1.171 1.00 2.60 C ATOM 441 CD ARG A 30 -1.223 16.285 -0.935 1.00 2.94 C ATOM 442 NE ARG A 30 -2.013 16.745 0.218 1.00 4.52 N ATOM 443 CZ ARG A 30 -1.992 17.999 0.701 1.00 5.31 C ATOM 444 NH1 ARG A 30 -1.221 18.923 0.116 1.00 4.84 N ATOM 445 NH2 ARG A 30 -2.739 18.322 1.763 1.00 6.93 N ATOM 0 H ARG A 30 -1.176 11.429 -1.302 1.00 1.09 H new ATOM 0 HA ARG A 30 -1.585 12.594 -3.033 1.00 1.04 H new ATOM 0 HB2 ARG A 30 0.527 14.617 -2.124 1.00 1.29 H new ATOM 0 HB3 ARG A 30 -0.795 14.937 -3.230 1.00 1.29 H new ATOM 0 HG2 ARG A 30 -2.438 14.547 -1.381 1.00 2.60 H new ATOM 0 HG3 ARG A 30 -1.118 14.224 -0.275 1.00 2.60 H new ATOM 0 HD2 ARG A 30 -0.170 16.511 -0.768 1.00 2.94 H new ATOM 0 HD3 ARG A 30 -1.529 16.831 -1.827 1.00 2.94 H new ATOM 0 HE ARG A 30 -2.617 16.067 0.682 1.00 4.52 H new ATOM 0 HH11 ARG A 30 -0.652 18.674 -0.693 1.00 4.84 H new ATOM 0 HH12 ARG A 30 -1.202 19.876 0.479 1.00 4.84 H new ATOM 0 HH21 ARG A 30 -3.326 17.616 2.208 1.00 6.93 H new ATOM 0 HH22 ARG A 30 -2.722 19.274 2.128 1.00 6.93 H new ATOM 459 N GLY A 31 1.323 11.641 -3.706 1.00 0.65 N ATOM 460 CA GLY A 31 2.234 11.213 -4.767 1.00 0.85 C ATOM 461 C GLY A 31 1.851 9.841 -5.327 1.00 0.80 C ATOM 462 O GLY A 31 2.654 9.179 -5.984 1.00 0.81 O ATOM 0 H GLY A 31 1.490 11.167 -2.818 1.00 0.65 H new ATOM 0 HA2 GLY A 31 2.226 11.949 -5.571 1.00 0.85 H new ATOM 0 HA3 GLY A 31 3.252 11.176 -4.379 1.00 0.85 H new ATOM 466 N ILE A 32 0.625 9.406 -5.033 1.00 1.04 N ATOM 467 CA ILE A 32 0.086 8.111 -5.398 1.00 0.97 C ATOM 468 C ILE A 32 -1.032 8.362 -6.401 1.00 0.97 C ATOM 469 O ILE A 32 -1.776 9.330 -6.256 1.00 1.18 O ATOM 470 CB ILE A 32 -0.442 7.403 -4.143 1.00 1.00 C ATOM 471 CG1 ILE A 32 0.602 7.402 -3.027 1.00 1.74 C ATOM 472 CG2 ILE A 32 -0.881 5.969 -4.454 1.00 2.19 C ATOM 473 CD1 ILE A 32 0.200 6.490 -1.875 1.00 2.14 C ATOM 0 H ILE A 32 -0.041 9.976 -4.512 1.00 1.04 H new ATOM 0 HA ILE A 32 0.847 7.468 -5.841 1.00 0.97 H new ATOM 0 HB ILE A 32 -1.313 7.962 -3.801 1.00 1.00 H new ATOM 0 HG12 ILE A 32 1.562 7.078 -3.428 1.00 1.74 H new ATOM 0 HG13 ILE A 32 0.738 8.418 -2.656 1.00 1.74 H new ATOM 0 HG21 ILE A 32 -1.250 5.496 -3.544 1.00 2.19 H new ATOM 0 HG22 ILE A 32 -1.674 5.985 -5.201 1.00 2.19 H new ATOM 0 HG23 ILE A 32 -0.032 5.404 -4.838 1.00 2.19 H new ATOM 0 HD11 ILE A 32 0.969 6.518 -1.103 1.00 2.14 H new ATOM 0 HD12 ILE A 32 -0.747 6.829 -1.456 1.00 2.14 H new ATOM 0 HD13 ILE A 32 0.090 5.469 -2.241 1.00 2.14 H new ATOM 485 N LEU A 33 -1.147 7.493 -7.405 1.00 0.84 N ATOM 486 CA LEU A 33 -2.200 7.553 -8.402 1.00 0.90 C ATOM 487 C LEU A 33 -3.349 6.639 -7.984 1.00 0.74 C ATOM 488 O LEU A 33 -4.509 7.010 -8.151 1.00 0.78 O ATOM 489 CB LEU A 33 -1.679 7.172 -9.798 1.00 1.06 C ATOM 490 CG LEU A 33 -0.678 8.146 -10.450 1.00 1.42 C ATOM 491 CD1 LEU A 33 -1.143 9.605 -10.390 1.00 2.49 C ATOM 492 CD2 LEU A 33 0.744 8.022 -9.892 1.00 2.07 C ATOM 0 H LEU A 33 -0.498 6.718 -7.545 1.00 0.84 H new ATOM 0 HA LEU A 33 -2.560 8.580 -8.463 1.00 0.90 H new ATOM 0 HB2 LEU A 33 -1.206 6.192 -9.730 1.00 1.06 H new ATOM 0 HB3 LEU A 33 -2.535 7.067 -10.464 1.00 1.06 H new ATOM 0 HG LEU A 33 -0.646 7.843 -11.497 1.00 1.42 H new ATOM 0 HD11 LEU A 33 -0.398 10.244 -10.864 1.00 2.49 H new ATOM 0 HD12 LEU A 33 -2.094 9.706 -10.914 1.00 2.49 H new ATOM 0 HD13 LEU A 33 -1.268 9.904 -9.349 1.00 2.49 H new ATOM 0 HD21 LEU A 33 1.396 8.736 -10.395 1.00 2.07 H new ATOM 0 HD22 LEU A 33 0.735 8.231 -8.822 1.00 2.07 H new ATOM 0 HD23 LEU A 33 1.114 7.011 -10.061 1.00 2.07 H new ATOM 504 N TYR A 34 -3.052 5.447 -7.449 1.00 0.62 N ATOM 505 CA TYR A 34 -4.089 4.564 -6.947 1.00 0.54 C ATOM 506 C TYR A 34 -3.528 3.622 -5.887 1.00 0.45 C ATOM 507 O TYR A 34 -2.331 3.336 -5.878 1.00 0.50 O ATOM 508 CB TYR A 34 -4.719 3.784 -8.110 1.00 0.83 C ATOM 509 CG TYR A 34 -6.099 3.270 -7.773 1.00 0.98 C ATOM 510 CD1 TYR A 34 -7.157 4.188 -7.645 1.00 2.02 C ATOM 511 CD2 TYR A 34 -6.267 1.944 -7.340 1.00 1.96 C ATOM 512 CE1 TYR A 34 -8.344 3.806 -7.000 1.00 2.31 C ATOM 513 CE2 TYR A 34 -7.456 1.566 -6.699 1.00 2.21 C ATOM 514 CZ TYR A 34 -8.476 2.507 -6.485 1.00 1.83 C ATOM 515 OH TYR A 34 -9.568 2.182 -5.740 1.00 2.40 O ATOM 0 H TYR A 34 -2.104 5.082 -7.357 1.00 0.62 H new ATOM 0 HA TYR A 34 -4.867 5.163 -6.474 1.00 0.54 H new ATOM 0 HB2 TYR A 34 -4.778 4.428 -8.987 1.00 0.83 H new ATOM 0 HB3 TYR A 34 -4.075 2.945 -8.373 1.00 0.83 H new ATOM 0 HD1 TYR A 34 -7.056 5.187 -8.043 1.00 2.02 H new ATOM 0 HD2 TYR A 34 -5.483 1.218 -7.500 1.00 1.96 H new ATOM 0 HE1 TYR A 34 -9.156 4.512 -6.900 1.00 2.31 H new ATOM 0 HE2 TYR A 34 -7.588 0.546 -6.368 1.00 2.21 H new ATOM 0 HH TYR A 34 -9.506 1.245 -5.461 1.00 2.40 H new ATOM 525 N CYS A 35 -4.406 3.123 -5.020 1.00 0.47 N ATOM 526 CA CYS A 35 -4.131 2.078 -4.046 1.00 0.48 C ATOM 527 C CYS A 35 -5.340 1.149 -4.091 1.00 0.58 C ATOM 528 O CYS A 35 -6.444 1.608 -3.818 1.00 1.08 O ATOM 529 CB CYS A 35 -3.969 2.678 -2.642 1.00 0.59 C ATOM 530 SG CYS A 35 -2.297 3.291 -2.349 1.00 2.60 S ATOM 0 H CYS A 35 -5.370 3.453 -4.978 1.00 0.47 H new ATOM 0 HA CYS A 35 -3.205 1.550 -4.274 1.00 0.48 H new ATOM 0 HB2 CYS A 35 -4.681 3.494 -2.513 1.00 0.59 H new ATOM 0 HB3 CYS A 35 -4.213 1.922 -1.896 1.00 0.59 H new ATOM 0 HG CYS A 35 -2.355 4.504 -1.886 1.00 2.60 H new ATOM 536 N SER A 36 -5.143 -0.113 -4.489 1.00 0.45 N ATOM 537 CA SER A 36 -6.164 -1.155 -4.478 1.00 0.51 C ATOM 538 C SER A 36 -5.725 -2.208 -3.465 1.00 0.39 C ATOM 539 O SER A 36 -4.851 -3.021 -3.776 1.00 0.42 O ATOM 540 CB SER A 36 -6.341 -1.765 -5.883 1.00 0.75 C ATOM 541 OG SER A 36 -7.712 -1.927 -6.195 1.00 1.41 O ATOM 0 H SER A 36 -4.242 -0.442 -4.836 1.00 0.45 H new ATOM 0 HA SER A 36 -7.133 -0.743 -4.195 1.00 0.51 H new ATOM 0 HB2 SER A 36 -5.869 -1.121 -6.625 1.00 0.75 H new ATOM 0 HB3 SER A 36 -5.837 -2.730 -5.931 1.00 0.75 H new ATOM 0 HG SER A 36 -7.800 -2.314 -7.091 1.00 1.41 H new ATOM 547 N VAL A 37 -6.274 -2.182 -2.248 1.00 0.37 N ATOM 548 CA VAL A 37 -5.810 -3.047 -1.180 1.00 0.35 C ATOM 549 C VAL A 37 -6.658 -4.332 -1.120 1.00 0.42 C ATOM 550 O VAL A 37 -7.707 -4.415 -0.485 1.00 0.57 O ATOM 551 CB VAL A 37 -5.622 -2.212 0.097 1.00 0.50 C ATOM 552 CG1 VAL A 37 -6.856 -2.104 0.982 1.00 1.38 C ATOM 553 CG2 VAL A 37 -4.398 -2.688 0.881 1.00 1.41 C ATOM 0 H VAL A 37 -7.043 -1.566 -1.985 1.00 0.37 H new ATOM 0 HA VAL A 37 -4.814 -3.454 -1.358 1.00 0.35 H new ATOM 0 HB VAL A 37 -5.449 -1.192 -0.246 1.00 0.50 H new ATOM 0 HG11 VAL A 37 -6.624 -1.496 1.857 1.00 1.38 H new ATOM 0 HG12 VAL A 37 -7.666 -1.638 0.421 1.00 1.38 H new ATOM 0 HG13 VAL A 37 -7.162 -3.100 1.303 1.00 1.38 H new ATOM 0 HG21 VAL A 37 -4.284 -2.083 1.781 1.00 1.41 H new ATOM 0 HG22 VAL A 37 -4.529 -3.733 1.161 1.00 1.41 H new ATOM 0 HG23 VAL A 37 -3.507 -2.587 0.261 1.00 1.41 H new ATOM 563 N ALA A 38 -6.196 -5.360 -1.834 1.00 0.52 N ATOM 564 CA ALA A 38 -6.877 -6.627 -2.033 1.00 0.70 C ATOM 565 C ALA A 38 -6.616 -7.587 -0.866 1.00 0.69 C ATOM 566 O ALA A 38 -5.663 -8.374 -0.896 1.00 0.80 O ATOM 567 CB ALA A 38 -6.430 -7.221 -3.372 1.00 0.95 C ATOM 0 H ALA A 38 -5.294 -5.323 -2.309 1.00 0.52 H new ATOM 0 HA ALA A 38 -7.954 -6.463 -2.060 1.00 0.70 H new ATOM 0 HB1 ALA A 38 -6.934 -8.174 -3.534 1.00 0.95 H new ATOM 0 HB2 ALA A 38 -6.685 -6.533 -4.178 1.00 0.95 H new ATOM 0 HB3 ALA A 38 -5.352 -7.379 -3.358 1.00 0.95 H new ATOM 573 N LEU A 39 -7.510 -7.544 0.131 1.00 0.62 N ATOM 574 CA LEU A 39 -7.585 -8.460 1.271 1.00 0.66 C ATOM 575 C LEU A 39 -7.423 -9.917 0.860 1.00 0.79 C ATOM 576 O LEU A 39 -6.716 -10.663 1.538 1.00 0.92 O ATOM 577 CB LEU A 39 -8.917 -8.249 2.010 1.00 0.70 C ATOM 578 CG LEU A 39 -9.101 -9.190 3.219 1.00 0.94 C ATOM 579 CD1 LEU A 39 -9.823 -8.469 4.362 1.00 1.54 C ATOM 580 CD2 LEU A 39 -9.924 -10.437 2.864 1.00 1.71 C ATOM 0 H LEU A 39 -8.238 -6.830 0.163 1.00 0.62 H new ATOM 0 HA LEU A 39 -6.753 -8.232 1.938 1.00 0.66 H new ATOM 0 HB2 LEU A 39 -8.975 -7.215 2.351 1.00 0.70 H new ATOM 0 HB3 LEU A 39 -9.740 -8.401 1.312 1.00 0.70 H new ATOM 0 HG LEU A 39 -8.099 -9.493 3.522 1.00 0.94 H new ATOM 0 HD11 LEU A 39 -9.942 -9.151 5.204 1.00 1.54 H new ATOM 0 HD12 LEU A 39 -9.237 -7.605 4.675 1.00 1.54 H new ATOM 0 HD13 LEU A 39 -10.804 -8.138 4.021 1.00 1.54 H new ATOM 0 HD21 LEU A 39 -10.027 -11.069 3.746 1.00 1.71 H new ATOM 0 HD22 LEU A 39 -10.912 -10.134 2.518 1.00 1.71 H new ATOM 0 HD23 LEU A 39 -9.418 -10.994 2.076 1.00 1.71 H new ATOM 592 N ALA A 40 -8.060 -10.318 -0.244 1.00 0.87 N ATOM 593 CA ALA A 40 -8.044 -11.695 -0.731 1.00 1.09 C ATOM 594 C ALA A 40 -6.614 -12.219 -0.882 1.00 1.19 C ATOM 595 O ALA A 40 -6.346 -13.392 -0.644 1.00 1.46 O ATOM 596 CB ALA A 40 -8.791 -11.770 -2.065 1.00 1.21 C ATOM 0 H ALA A 40 -8.607 -9.686 -0.829 1.00 0.87 H new ATOM 0 HA ALA A 40 -8.545 -12.329 0.001 1.00 1.09 H new ATOM 0 HB1 ALA A 40 -8.780 -12.797 -2.431 1.00 1.21 H new ATOM 0 HB2 ALA A 40 -9.822 -11.446 -1.923 1.00 1.21 H new ATOM 0 HB3 ALA A 40 -8.303 -11.121 -2.792 1.00 1.21 H new ATOM 602 N THR A 41 -5.701 -11.331 -1.277 1.00 1.05 N ATOM 603 CA THR A 41 -4.287 -11.605 -1.465 1.00 1.15 C ATOM 604 C THR A 41 -3.451 -10.964 -0.350 1.00 1.12 C ATOM 605 O THR A 41 -2.225 -11.002 -0.416 1.00 1.29 O ATOM 606 CB THR A 41 -3.903 -11.029 -2.834 1.00 1.27 C ATOM 607 OG1 THR A 41 -4.569 -9.794 -3.048 1.00 2.04 O ATOM 608 CG2 THR A 41 -4.335 -11.981 -3.954 1.00 2.23 C ATOM 0 H THR A 41 -5.943 -10.362 -1.482 1.00 1.05 H new ATOM 0 HA THR A 41 -4.093 -12.677 -1.426 1.00 1.15 H new ATOM 0 HB THR A 41 -2.822 -10.892 -2.845 1.00 1.27 H new ATOM 0 HG1 THR A 41 -4.866 -9.740 -3.980 1.00 2.04 H new ATOM 0 HG21 THR A 41 -4.056 -11.558 -4.919 1.00 2.23 H new ATOM 0 HG22 THR A 41 -3.842 -12.944 -3.823 1.00 2.23 H new ATOM 0 HG23 THR A 41 -5.416 -12.119 -3.918 1.00 2.23 H new ATOM 616 N ASN A 42 -4.112 -10.341 0.633 1.00 0.96 N ATOM 617 CA ASN A 42 -3.541 -9.441 1.626 1.00 0.91 C ATOM 618 C ASN A 42 -2.448 -8.579 0.980 1.00 0.81 C ATOM 619 O ASN A 42 -1.284 -8.642 1.362 1.00 0.76 O ATOM 620 CB ASN A 42 -3.105 -10.238 2.874 1.00 1.15 C ATOM 621 CG ASN A 42 -3.989 -9.966 4.093 1.00 1.30 C ATOM 622 OD1 ASN A 42 -3.500 -9.565 5.148 1.00 2.86 O ATOM 623 ND2 ASN A 42 -5.297 -10.194 3.980 1.00 1.33 N ATOM 0 H ASN A 42 -5.117 -10.463 0.758 1.00 0.96 H new ATOM 0 HA ASN A 42 -4.286 -8.733 1.990 1.00 0.91 H new ATOM 0 HB2 ASN A 42 -3.128 -11.303 2.645 1.00 1.15 H new ATOM 0 HB3 ASN A 42 -2.073 -9.987 3.117 1.00 1.15 H new ATOM 0 HD21 ASN A 42 -5.913 -10.036 4.778 1.00 1.33 H new ATOM 0 HD22 ASN A 42 -5.682 -10.526 3.096 1.00 1.33 H new ATOM 630 N LYS A 43 -2.819 -7.809 -0.052 1.00 0.77 N ATOM 631 CA LYS A 43 -1.865 -7.098 -0.900 1.00 0.64 C ATOM 632 C LYS A 43 -2.373 -5.702 -1.243 1.00 0.53 C ATOM 633 O LYS A 43 -3.551 -5.532 -1.535 1.00 0.53 O ATOM 634 CB LYS A 43 -1.564 -7.956 -2.147 1.00 0.68 C ATOM 635 CG LYS A 43 -1.036 -7.227 -3.398 1.00 0.70 C ATOM 636 CD LYS A 43 -2.176 -6.800 -4.345 1.00 0.77 C ATOM 637 CE LYS A 43 -2.715 -7.940 -5.224 1.00 0.82 C ATOM 638 NZ LYS A 43 -1.795 -8.289 -6.323 1.00 1.12 N ATOM 0 H LYS A 43 -3.793 -7.664 -0.319 1.00 0.77 H new ATOM 0 HA LYS A 43 -0.928 -6.948 -0.364 1.00 0.64 H new ATOM 0 HB2 LYS A 43 -0.834 -8.715 -1.866 1.00 0.68 H new ATOM 0 HB3 LYS A 43 -2.478 -8.481 -2.424 1.00 0.68 H new ATOM 0 HG2 LYS A 43 -0.470 -6.347 -3.092 1.00 0.70 H new ATOM 0 HG3 LYS A 43 -0.346 -7.879 -3.933 1.00 0.70 H new ATOM 0 HD2 LYS A 43 -2.995 -6.393 -3.752 1.00 0.77 H new ATOM 0 HD3 LYS A 43 -1.819 -5.996 -4.988 1.00 0.77 H new ATOM 0 HE2 LYS A 43 -2.888 -8.821 -4.606 1.00 0.82 H new ATOM 0 HE3 LYS A 43 -3.679 -7.649 -5.640 1.00 0.82 H new ATOM 0 HZ1 LYS A 43 -2.145 -9.137 -6.813 1.00 1.12 H new ATOM 0 HZ2 LYS A 43 -1.742 -7.498 -6.996 1.00 1.12 H new ATOM 0 HZ3 LYS A 43 -0.848 -8.479 -5.936 1.00 1.12 H new ATOM 652 N ALA A 44 -1.465 -4.724 -1.255 1.00 0.49 N ATOM 653 CA ALA A 44 -1.673 -3.416 -1.843 1.00 0.38 C ATOM 654 C ALA A 44 -1.153 -3.445 -3.278 1.00 0.33 C ATOM 655 O ALA A 44 0.051 -3.587 -3.497 1.00 0.45 O ATOM 656 CB ALA A 44 -0.960 -2.347 -1.011 1.00 0.52 C ATOM 0 H ALA A 44 -0.539 -4.832 -0.841 1.00 0.49 H new ATOM 0 HA ALA A 44 -2.734 -3.167 -1.853 1.00 0.38 H new ATOM 0 HB1 ALA A 44 -1.122 -1.368 -1.461 1.00 0.52 H new ATOM 0 HB2 ALA A 44 -1.358 -2.350 0.004 1.00 0.52 H new ATOM 0 HB3 ALA A 44 0.108 -2.561 -0.983 1.00 0.52 H new ATOM 662 N HIS A 45 -2.061 -3.309 -4.249 1.00 0.36 N ATOM 663 CA HIS A 45 -1.711 -2.875 -5.590 1.00 0.41 C ATOM 664 C HIS A 45 -1.594 -1.365 -5.513 1.00 0.39 C ATOM 665 O HIS A 45 -2.607 -0.666 -5.529 1.00 0.44 O ATOM 666 CB HIS A 45 -2.783 -3.318 -6.594 1.00 0.50 C ATOM 667 CG HIS A 45 -2.411 -3.160 -8.045 1.00 0.62 C ATOM 668 ND1 HIS A 45 -2.316 -4.158 -8.983 1.00 0.90 N ATOM 669 CD2 HIS A 45 -1.948 -2.022 -8.626 1.00 0.64 C ATOM 670 CE1 HIS A 45 -1.855 -3.605 -10.120 1.00 0.97 C ATOM 671 NE2 HIS A 45 -1.643 -2.287 -9.963 1.00 0.83 N ATOM 0 H HIS A 45 -3.055 -3.498 -4.121 1.00 0.36 H new ATOM 0 HA HIS A 45 -0.777 -3.317 -5.936 1.00 0.41 H new ATOM 0 HB2 HIS A 45 -3.020 -4.366 -6.409 1.00 0.50 H new ATOM 0 HB3 HIS A 45 -3.692 -2.747 -6.405 1.00 0.50 H new ATOM 0 HD1 HIS A 45 -2.552 -5.140 -8.843 1.00 0.90 H new ATOM 0 HD2 HIS A 45 -1.834 -1.067 -8.134 1.00 0.64 H new ATOM 0 HE1 HIS A 45 -1.679 -4.148 -11.037 1.00 0.97 H new ATOM 679 N ILE A 46 -0.372 -0.856 -5.406 1.00 0.47 N ATOM 680 CA ILE A 46 -0.136 0.569 -5.434 1.00 0.48 C ATOM 681 C ILE A 46 0.203 0.944 -6.864 1.00 0.60 C ATOM 682 O ILE A 46 0.892 0.203 -7.560 1.00 1.03 O ATOM 683 CB ILE A 46 0.971 0.935 -4.440 1.00 0.67 C ATOM 684 CG1 ILE A 46 0.530 0.411 -3.064 1.00 1.00 C ATOM 685 CG2 ILE A 46 1.221 2.450 -4.455 1.00 0.69 C ATOM 686 CD1 ILE A 46 1.310 1.047 -1.926 1.00 1.26 C ATOM 0 H ILE A 46 0.471 -1.420 -5.299 1.00 0.47 H new ATOM 0 HA ILE A 46 -1.017 1.132 -5.125 1.00 0.48 H new ATOM 0 HB ILE A 46 1.924 0.477 -4.706 1.00 0.67 H new ATOM 0 HG12 ILE A 46 -0.533 0.608 -2.927 1.00 1.00 H new ATOM 0 HG13 ILE A 46 0.661 -0.671 -3.031 1.00 1.00 H new ATOM 0 HG21 ILE A 46 2.010 2.696 -3.744 1.00 0.69 H new ATOM 0 HG22 ILE A 46 1.525 2.759 -5.455 1.00 0.69 H new ATOM 0 HG23 ILE A 46 0.306 2.973 -4.176 1.00 0.69 H new ATOM 0 HD11 ILE A 46 0.961 0.644 -0.976 1.00 1.26 H new ATOM 0 HD12 ILE A 46 2.371 0.828 -2.045 1.00 1.26 H new ATOM 0 HD13 ILE A 46 1.158 2.126 -1.940 1.00 1.26 H new ATOM 698 N LYS A 47 -0.285 2.100 -7.300 1.00 0.44 N ATOM 699 CA LYS A 47 0.161 2.755 -8.504 1.00 0.58 C ATOM 700 C LYS A 47 0.577 4.163 -8.094 1.00 0.66 C ATOM 701 O LYS A 47 -0.250 4.906 -7.567 1.00 0.75 O ATOM 702 CB LYS A 47 -0.954 2.728 -9.549 1.00 0.76 C ATOM 703 CG LYS A 47 -1.228 1.283 -9.983 1.00 0.79 C ATOM 704 CD LYS A 47 -1.937 1.201 -11.335 1.00 1.28 C ATOM 705 CE LYS A 47 -3.345 1.809 -11.263 1.00 2.35 C ATOM 706 NZ LYS A 47 -4.085 1.631 -12.528 1.00 3.47 N ATOM 0 H LYS A 47 -1.018 2.612 -6.808 1.00 0.44 H new ATOM 0 HA LYS A 47 1.010 2.255 -8.970 1.00 0.58 H new ATOM 0 HB2 LYS A 47 -1.861 3.171 -9.137 1.00 0.76 H new ATOM 0 HB3 LYS A 47 -0.669 3.329 -10.413 1.00 0.76 H new ATOM 0 HG2 LYS A 47 -0.285 0.739 -10.037 1.00 0.79 H new ATOM 0 HG3 LYS A 47 -1.838 0.789 -9.226 1.00 0.79 H new ATOM 0 HD2 LYS A 47 -1.350 1.726 -12.089 1.00 1.28 H new ATOM 0 HD3 LYS A 47 -2.004 0.160 -11.651 1.00 1.28 H new ATOM 0 HE2 LYS A 47 -3.900 1.344 -10.449 1.00 2.35 H new ATOM 0 HE3 LYS A 47 -3.271 2.872 -11.032 1.00 2.35 H new ATOM 0 HZ1 LYS A 47 -5.031 2.055 -12.440 1.00 3.47 H new ATOM 0 HZ2 LYS A 47 -3.568 2.096 -13.301 1.00 3.47 H new ATOM 0 HZ3 LYS A 47 -4.178 0.616 -12.736 1.00 3.47 H new ATOM 720 N TYR A 48 1.860 4.503 -8.245 1.00 0.77 N ATOM 721 CA TYR A 48 2.469 5.693 -7.680 1.00 0.78 C ATOM 722 C TYR A 48 3.700 6.070 -8.499 1.00 0.70 C ATOM 723 O TYR A 48 4.202 5.239 -9.262 1.00 0.86 O ATOM 724 CB TYR A 48 2.848 5.437 -6.211 1.00 0.87 C ATOM 725 CG TYR A 48 4.121 4.637 -5.967 1.00 0.87 C ATOM 726 CD1 TYR A 48 4.402 3.444 -6.664 1.00 1.74 C ATOM 727 CD2 TYR A 48 5.092 5.162 -5.098 1.00 1.75 C ATOM 728 CE1 TYR A 48 5.690 2.888 -6.606 1.00 1.73 C ATOM 729 CE2 TYR A 48 6.325 4.514 -4.922 1.00 1.89 C ATOM 730 CZ TYR A 48 6.646 3.409 -5.724 1.00 1.10 C ATOM 731 OH TYR A 48 7.888 2.853 -5.664 1.00 1.27 O ATOM 0 H TYR A 48 2.517 3.936 -8.781 1.00 0.77 H new ATOM 0 HA TYR A 48 1.760 6.520 -7.712 1.00 0.78 H new ATOM 0 HB2 TYR A 48 2.950 6.401 -5.712 1.00 0.87 H new ATOM 0 HB3 TYR A 48 2.020 4.915 -5.731 1.00 0.87 H new ATOM 0 HD1 TYR A 48 3.628 2.959 -7.241 1.00 1.74 H new ATOM 0 HD2 TYR A 48 4.888 6.075 -4.559 1.00 1.75 H new ATOM 0 HE1 TYR A 48 5.945 2.055 -7.244 1.00 1.73 H new ATOM 0 HE2 TYR A 48 7.021 4.864 -4.174 1.00 1.89 H new ATOM 0 HH TYR A 48 8.430 3.333 -5.003 1.00 1.27 H new ATOM 741 N ASP A 49 4.194 7.297 -8.310 1.00 0.71 N ATOM 742 CA ASP A 49 5.510 7.700 -8.790 1.00 0.73 C ATOM 743 C ASP A 49 6.527 7.402 -7.680 1.00 0.79 C ATOM 744 O ASP A 49 6.224 7.624 -6.505 1.00 1.30 O ATOM 745 CB ASP A 49 5.501 9.182 -9.169 1.00 1.10 C ATOM 746 CG ASP A 49 6.915 9.684 -9.445 1.00 2.80 C ATOM 747 OD1 ASP A 49 7.672 9.857 -8.462 1.00 4.32 O ATOM 748 OD2 ASP A 49 7.229 9.816 -10.643 1.00 3.38 O ATOM 0 H ASP A 49 3.690 8.035 -7.820 1.00 0.71 H new ATOM 0 HA ASP A 49 5.784 7.145 -9.687 1.00 0.73 H new ATOM 0 HB2 ASP A 49 4.879 9.332 -10.052 1.00 1.10 H new ATOM 0 HB3 ASP A 49 5.055 9.765 -8.363 1.00 1.10 H new ATOM 753 N PRO A 50 7.709 6.860 -8.010 1.00 0.68 N ATOM 754 CA PRO A 50 8.673 6.447 -7.012 1.00 0.96 C ATOM 755 C PRO A 50 9.384 7.635 -6.368 1.00 1.34 C ATOM 756 O PRO A 50 9.642 7.597 -5.165 1.00 2.46 O ATOM 757 CB PRO A 50 9.650 5.527 -7.746 1.00 0.87 C ATOM 758 CG PRO A 50 9.622 6.050 -9.180 1.00 0.83 C ATOM 759 CD PRO A 50 8.181 6.536 -9.347 1.00 0.85 C ATOM 0 HA PRO A 50 8.186 5.934 -6.182 1.00 0.96 H new ATOM 0 HB2 PRO A 50 10.651 5.581 -7.318 1.00 0.87 H new ATOM 0 HB3 PRO A 50 9.337 4.484 -7.693 1.00 0.87 H new ATOM 0 HG2 PRO A 50 10.339 6.858 -9.328 1.00 0.83 H new ATOM 0 HG3 PRO A 50 9.869 5.268 -9.899 1.00 0.83 H new ATOM 0 HD2 PRO A 50 8.137 7.409 -9.998 1.00 0.85 H new ATOM 0 HD3 PRO A 50 7.560 5.765 -9.804 1.00 0.85 H new ATOM 767 N GLU A 51 9.747 8.656 -7.149 1.00 1.00 N ATOM 768 CA GLU A 51 10.701 9.665 -6.718 1.00 1.51 C ATOM 769 C GLU A 51 10.017 10.773 -5.921 1.00 1.34 C ATOM 770 O GLU A 51 10.629 11.311 -5.000 1.00 1.91 O ATOM 771 CB GLU A 51 11.546 10.180 -7.892 1.00 2.08 C ATOM 772 CG GLU A 51 10.757 10.739 -9.080 1.00 1.87 C ATOM 773 CD GLU A 51 11.711 11.277 -10.138 1.00 2.66 C ATOM 774 OE1 GLU A 51 12.364 10.433 -10.790 1.00 3.24 O ATOM 775 OE2 GLU A 51 11.804 12.519 -10.249 1.00 3.58 O ATOM 0 H GLU A 51 9.386 8.801 -8.092 1.00 1.00 H new ATOM 0 HA GLU A 51 11.407 9.197 -6.031 1.00 1.51 H new ATOM 0 HB2 GLU A 51 12.212 10.959 -7.522 1.00 2.08 H new ATOM 0 HB3 GLU A 51 12.176 9.365 -8.248 1.00 2.08 H new ATOM 0 HG2 GLU A 51 10.129 9.958 -9.509 1.00 1.87 H new ATOM 0 HG3 GLU A 51 10.091 11.533 -8.742 1.00 1.87 H new ATOM 782 N ILE A 52 8.753 11.090 -6.224 1.00 0.92 N ATOM 783 CA ILE A 52 7.994 12.014 -5.385 1.00 1.00 C ATOM 784 C ILE A 52 7.940 11.474 -3.954 1.00 1.00 C ATOM 785 O ILE A 52 8.317 12.163 -3.008 1.00 1.58 O ATOM 786 CB ILE A 52 6.602 12.305 -5.989 1.00 1.14 C ATOM 787 CG1 ILE A 52 5.834 13.453 -5.301 1.00 2.47 C ATOM 788 CG2 ILE A 52 5.687 11.080 -6.108 1.00 2.87 C ATOM 789 CD1 ILE A 52 5.465 13.251 -3.822 1.00 3.79 C ATOM 0 H ILE A 52 8.244 10.726 -7.030 1.00 0.92 H new ATOM 0 HA ILE A 52 8.499 12.979 -5.348 1.00 1.00 H new ATOM 0 HB ILE A 52 6.859 12.628 -6.998 1.00 1.14 H new ATOM 0 HG12 ILE A 52 6.434 14.359 -5.381 1.00 2.47 H new ATOM 0 HG13 ILE A 52 4.915 13.630 -5.860 1.00 2.47 H new ATOM 0 HG21 ILE A 52 4.733 11.379 -6.542 1.00 2.87 H new ATOM 0 HG22 ILE A 52 6.159 10.334 -6.748 1.00 2.87 H new ATOM 0 HG23 ILE A 52 5.518 10.654 -5.119 1.00 2.87 H new ATOM 0 HD11 ILE A 52 4.929 14.128 -3.458 1.00 3.79 H new ATOM 0 HD12 ILE A 52 4.830 12.370 -3.722 1.00 3.79 H new ATOM 0 HD13 ILE A 52 6.374 13.112 -3.236 1.00 3.79 H new ATOM 801 N ILE A 53 7.438 10.248 -3.795 1.00 0.70 N ATOM 802 CA ILE A 53 7.010 9.748 -2.498 1.00 0.71 C ATOM 803 C ILE A 53 8.146 8.993 -1.800 1.00 1.31 C ATOM 804 O ILE A 53 8.338 9.149 -0.597 1.00 3.11 O ATOM 805 CB ILE A 53 5.695 8.950 -2.671 1.00 0.57 C ATOM 806 CG1 ILE A 53 4.594 9.477 -1.740 1.00 1.31 C ATOM 807 CG2 ILE A 53 5.853 7.443 -2.480 1.00 1.24 C ATOM 808 CD1 ILE A 53 3.247 8.897 -2.166 1.00 1.91 C ATOM 0 H ILE A 53 7.319 9.582 -4.559 1.00 0.70 H new ATOM 0 HA ILE A 53 6.780 10.570 -1.820 1.00 0.71 H new ATOM 0 HB ILE A 53 5.405 9.108 -3.710 1.00 0.57 H new ATOM 0 HG12 ILE A 53 4.812 9.200 -0.709 1.00 1.31 H new ATOM 0 HG13 ILE A 53 4.561 10.566 -1.777 1.00 1.31 H new ATOM 0 HG21 ILE A 53 4.888 6.956 -2.617 1.00 1.24 H new ATOM 0 HG22 ILE A 53 6.562 7.056 -3.212 1.00 1.24 H new ATOM 0 HG23 ILE A 53 6.222 7.240 -1.475 1.00 1.24 H new ATOM 0 HD11 ILE A 53 2.465 9.271 -1.505 1.00 1.91 H new ATOM 0 HD12 ILE A 53 3.030 9.196 -3.191 1.00 1.91 H new ATOM 0 HD13 ILE A 53 3.284 7.809 -2.106 1.00 1.91 H new ATOM 820 N GLY A 54 8.899 8.169 -2.539 1.00 0.72 N ATOM 821 CA GLY A 54 9.832 7.219 -1.956 1.00 0.91 C ATOM 822 C GLY A 54 9.053 6.041 -1.357 1.00 0.93 C ATOM 823 O GLY A 54 8.306 6.236 -0.402 1.00 1.20 O ATOM 0 H GLY A 54 8.873 8.148 -3.558 1.00 0.72 H new ATOM 0 HA2 GLY A 54 10.526 6.861 -2.716 1.00 0.91 H new ATOM 0 HA3 GLY A 54 10.428 7.705 -1.184 1.00 0.91 H new ATOM 827 N PRO A 55 9.196 4.803 -1.866 1.00 0.80 N ATOM 828 CA PRO A 55 8.391 3.674 -1.405 1.00 0.85 C ATOM 829 C PRO A 55 8.478 3.474 0.115 1.00 0.79 C ATOM 830 O PRO A 55 7.493 3.090 0.745 1.00 0.71 O ATOM 831 CB PRO A 55 8.866 2.454 -2.201 1.00 0.91 C ATOM 832 CG PRO A 55 10.230 2.863 -2.761 1.00 0.82 C ATOM 833 CD PRO A 55 10.149 4.386 -2.879 1.00 0.75 C ATOM 0 HA PRO A 55 7.331 3.852 -1.584 1.00 0.85 H new ATOM 0 HB2 PRO A 55 8.947 1.573 -1.564 1.00 0.91 H new ATOM 0 HB3 PRO A 55 8.168 2.206 -3.000 1.00 0.91 H new ATOM 0 HG2 PRO A 55 11.040 2.558 -2.098 1.00 0.82 H new ATOM 0 HG3 PRO A 55 10.418 2.398 -3.729 1.00 0.82 H new ATOM 0 HD2 PRO A 55 11.124 4.845 -2.714 1.00 0.75 H new ATOM 0 HD3 PRO A 55 9.820 4.686 -3.874 1.00 0.75 H new ATOM 841 N ARG A 56 9.637 3.774 0.716 1.00 0.88 N ATOM 842 CA ARG A 56 9.796 3.797 2.164 1.00 1.01 C ATOM 843 C ARG A 56 8.681 4.567 2.875 1.00 0.90 C ATOM 844 O ARG A 56 8.213 4.106 3.908 1.00 0.87 O ATOM 845 CB ARG A 56 11.165 4.359 2.571 1.00 1.34 C ATOM 846 CG ARG A 56 12.250 3.270 2.595 1.00 1.87 C ATOM 847 CD ARG A 56 13.390 3.627 3.560 1.00 2.97 C ATOM 848 NE ARG A 56 12.918 3.685 4.957 1.00 4.15 N ATOM 849 CZ ARG A 56 13.692 3.756 6.051 1.00 5.53 C ATOM 850 NH1 ARG A 56 15.024 3.737 5.936 1.00 6.08 N ATOM 851 NH2 ARG A 56 13.115 3.852 7.251 1.00 6.88 N ATOM 0 H ARG A 56 10.488 4.007 0.205 1.00 0.88 H new ATOM 0 HA ARG A 56 9.730 2.758 2.486 1.00 1.01 H new ATOM 0 HB2 ARG A 56 11.456 5.145 1.874 1.00 1.34 H new ATOM 0 HB3 ARG A 56 11.090 4.818 3.557 1.00 1.34 H new ATOM 0 HG2 ARG A 56 11.806 2.320 2.892 1.00 1.87 H new ATOM 0 HG3 ARG A 56 12.652 3.134 1.591 1.00 1.87 H new ATOM 0 HD2 ARG A 56 14.186 2.887 3.474 1.00 2.97 H new ATOM 0 HD3 ARG A 56 13.818 4.589 3.279 1.00 2.97 H new ATOM 0 HE ARG A 56 11.909 3.670 5.105 1.00 4.15 H new ATOM 0 HH11 ARG A 56 15.455 3.668 5.014 1.00 6.08 H new ATOM 0 HH12 ARG A 56 15.609 3.791 6.770 1.00 6.08 H new ATOM 0 HH21 ARG A 56 12.098 3.871 7.328 1.00 6.88 H new ATOM 0 HH22 ARG A 56 13.691 3.907 8.091 1.00 6.88 H new ATOM 865 N ASP A 57 8.274 5.731 2.365 1.00 0.90 N ATOM 866 CA ASP A 57 7.250 6.552 2.999 1.00 0.86 C ATOM 867 C ASP A 57 5.949 5.754 3.130 1.00 0.74 C ATOM 868 O ASP A 57 5.421 5.539 4.221 1.00 0.66 O ATOM 869 CB ASP A 57 7.071 7.826 2.167 1.00 0.91 C ATOM 870 CG ASP A 57 5.983 8.736 2.706 1.00 2.76 C ATOM 871 OD1 ASP A 57 5.812 8.773 3.941 1.00 4.10 O ATOM 872 OD2 ASP A 57 5.306 9.357 1.859 1.00 3.76 O ATOM 0 H ASP A 57 8.647 6.127 1.502 1.00 0.90 H new ATOM 0 HA ASP A 57 7.548 6.838 4.008 1.00 0.86 H new ATOM 0 HB2 ASP A 57 8.014 8.372 2.141 1.00 0.91 H new ATOM 0 HB3 ASP A 57 6.832 7.552 1.139 1.00 0.91 H new ATOM 877 N ILE A 58 5.469 5.236 1.999 1.00 0.71 N ATOM 878 CA ILE A 58 4.325 4.335 1.960 1.00 0.56 C ATOM 879 C ILE A 58 4.509 3.187 2.950 1.00 0.58 C ATOM 880 O ILE A 58 3.629 2.942 3.774 1.00 0.53 O ATOM 881 CB ILE A 58 4.094 3.860 0.517 1.00 0.53 C ATOM 882 CG1 ILE A 58 3.426 5.019 -0.238 1.00 0.62 C ATOM 883 CG2 ILE A 58 3.265 2.568 0.441 1.00 0.49 C ATOM 884 CD1 ILE A 58 3.333 4.726 -1.729 1.00 0.96 C ATOM 0 H ILE A 58 5.868 5.433 1.081 1.00 0.71 H new ATOM 0 HA ILE A 58 3.424 4.862 2.275 1.00 0.56 H new ATOM 0 HB ILE A 58 5.048 3.602 0.056 1.00 0.53 H new ATOM 0 HG12 ILE A 58 2.428 5.191 0.164 1.00 0.62 H new ATOM 0 HG13 ILE A 58 3.995 5.935 -0.080 1.00 0.62 H new ATOM 0 HG21 ILE A 58 3.134 2.281 -0.602 1.00 0.49 H new ATOM 0 HG22 ILE A 58 3.783 1.771 0.975 1.00 0.49 H new ATOM 0 HG23 ILE A 58 2.289 2.735 0.897 1.00 0.49 H new ATOM 0 HD11 ILE A 58 2.856 5.565 -2.236 1.00 0.96 H new ATOM 0 HD12 ILE A 58 4.334 4.580 -2.134 1.00 0.96 H new ATOM 0 HD13 ILE A 58 2.742 3.824 -1.886 1.00 0.96 H new ATOM 896 N ILE A 59 5.641 2.482 2.873 1.00 0.67 N ATOM 897 CA ILE A 59 5.901 1.351 3.755 1.00 0.72 C ATOM 898 C ILE A 59 5.754 1.778 5.214 1.00 0.73 C ATOM 899 O ILE A 59 5.049 1.100 5.958 1.00 0.67 O ATOM 900 CB ILE A 59 7.270 0.721 3.455 1.00 0.86 C ATOM 901 CG1 ILE A 59 7.239 0.070 2.062 1.00 0.89 C ATOM 902 CG2 ILE A 59 7.643 -0.333 4.511 1.00 1.02 C ATOM 903 CD1 ILE A 59 8.647 -0.053 1.488 1.00 1.79 C ATOM 0 H ILE A 59 6.389 2.678 2.208 1.00 0.67 H new ATOM 0 HA ILE A 59 5.159 0.574 3.569 1.00 0.72 H new ATOM 0 HB ILE A 59 8.023 1.508 3.482 1.00 0.86 H new ATOM 0 HG12 ILE A 59 6.781 -0.917 2.127 1.00 0.89 H new ATOM 0 HG13 ILE A 59 6.619 0.665 1.392 1.00 0.89 H new ATOM 0 HG21 ILE A 59 8.617 -0.760 4.271 1.00 1.02 H new ATOM 0 HG22 ILE A 59 7.685 0.136 5.494 1.00 1.02 H new ATOM 0 HG23 ILE A 59 6.892 -1.123 4.518 1.00 1.02 H new ATOM 0 HD11 ILE A 59 8.599 -0.516 0.503 1.00 1.79 H new ATOM 0 HD12 ILE A 59 9.093 0.938 1.402 1.00 1.79 H new ATOM 0 HD13 ILE A 59 9.257 -0.669 2.149 1.00 1.79 H new ATOM 915 N HIS A 60 6.371 2.900 5.607 1.00 0.84 N ATOM 916 CA HIS A 60 6.230 3.454 6.948 1.00 0.91 C ATOM 917 C HIS A 60 4.756 3.572 7.299 1.00 0.74 C ATOM 918 O HIS A 60 4.345 3.130 8.366 1.00 0.69 O ATOM 919 CB HIS A 60 6.896 4.828 7.100 1.00 1.12 C ATOM 920 CG HIS A 60 8.364 4.873 6.782 1.00 1.40 C ATOM 921 ND1 HIS A 60 9.024 5.942 6.226 1.00 2.22 N ATOM 922 CD2 HIS A 60 9.283 3.889 7.020 1.00 1.58 C ATOM 923 CE1 HIS A 60 10.318 5.603 6.121 1.00 2.90 C ATOM 924 NE2 HIS A 60 10.534 4.356 6.584 1.00 2.57 N ATOM 0 H HIS A 60 6.982 3.445 4.999 1.00 0.84 H new ATOM 0 HA HIS A 60 6.737 2.770 7.629 1.00 0.91 H new ATOM 0 HB2 HIS A 60 6.380 5.536 6.452 1.00 1.12 H new ATOM 0 HB3 HIS A 60 6.753 5.170 8.125 1.00 1.12 H new ATOM 0 HD1 HIS A 60 8.607 6.830 5.945 1.00 2.22 H new ATOM 0 HD2 HIS A 60 9.083 2.925 7.464 1.00 1.58 H new ATOM 0 HE1 HIS A 60 11.086 6.246 5.718 1.00 2.90 H new ATOM 932 N THR A 61 3.942 4.147 6.407 1.00 0.68 N ATOM 933 CA THR A 61 2.531 4.289 6.743 1.00 0.63 C ATOM 934 C THR A 61 1.905 2.908 6.960 1.00 0.44 C ATOM 935 O THR A 61 1.230 2.685 7.964 1.00 0.45 O ATOM 936 CB THR A 61 1.788 5.144 5.710 1.00 0.80 C ATOM 937 OG1 THR A 61 2.359 6.431 5.696 1.00 1.20 O ATOM 938 CG2 THR A 61 0.316 5.320 6.092 1.00 0.97 C ATOM 0 H THR A 61 4.221 4.504 5.493 1.00 0.68 H new ATOM 0 HA THR A 61 2.439 4.833 7.683 1.00 0.63 H new ATOM 0 HB THR A 61 1.863 4.645 4.744 1.00 0.80 H new ATOM 0 HG1 THR A 61 1.727 7.074 6.081 1.00 1.20 H new ATOM 0 HG21 THR A 61 -0.184 5.931 5.341 1.00 0.97 H new ATOM 0 HG22 THR A 61 -0.165 4.343 6.145 1.00 0.97 H new ATOM 0 HG23 THR A 61 0.248 5.811 7.063 1.00 0.97 H new ATOM 946 N ILE A 62 2.144 1.974 6.036 1.00 0.35 N ATOM 947 CA ILE A 62 1.603 0.626 6.129 1.00 0.37 C ATOM 948 C ILE A 62 1.967 -0.025 7.467 1.00 0.40 C ATOM 949 O ILE A 62 1.071 -0.455 8.193 1.00 0.40 O ATOM 950 CB ILE A 62 2.020 -0.218 4.912 1.00 0.49 C ATOM 951 CG1 ILE A 62 1.390 0.383 3.642 1.00 0.51 C ATOM 952 CG2 ILE A 62 1.568 -1.675 5.090 1.00 0.65 C ATOM 953 CD1 ILE A 62 1.790 -0.373 2.376 1.00 0.90 C ATOM 0 H ILE A 62 2.716 2.135 5.207 1.00 0.35 H new ATOM 0 HA ILE A 62 0.515 0.685 6.106 1.00 0.37 H new ATOM 0 HB ILE A 62 3.106 -0.207 4.821 1.00 0.49 H new ATOM 0 HG12 ILE A 62 0.304 0.373 3.739 1.00 0.51 H new ATOM 0 HG13 ILE A 62 1.692 1.426 3.549 1.00 0.51 H new ATOM 0 HG21 ILE A 62 1.871 -2.259 4.221 1.00 0.65 H new ATOM 0 HG22 ILE A 62 2.029 -2.092 5.985 1.00 0.65 H new ATOM 0 HG23 ILE A 62 0.483 -1.710 5.191 1.00 0.65 H new ATOM 0 HD11 ILE A 62 1.319 0.092 1.510 1.00 0.90 H new ATOM 0 HD12 ILE A 62 2.873 -0.341 2.260 1.00 0.90 H new ATOM 0 HD13 ILE A 62 1.464 -1.410 2.453 1.00 0.90 H new ATOM 965 N GLU A 63 3.259 -0.126 7.797 1.00 0.52 N ATOM 966 CA GLU A 63 3.654 -0.772 9.042 1.00 0.63 C ATOM 967 C GLU A 63 3.112 0.006 10.242 1.00 0.59 C ATOM 968 O GLU A 63 2.494 -0.576 11.135 1.00 0.62 O ATOM 969 CB GLU A 63 5.163 -1.074 9.091 1.00 0.82 C ATOM 970 CG GLU A 63 6.114 0.133 8.998 1.00 2.04 C ATOM 971 CD GLU A 63 6.313 0.906 10.298 1.00 3.49 C ATOM 972 OE1 GLU A 63 5.997 0.339 11.364 1.00 4.20 O ATOM 973 OE2 GLU A 63 6.793 2.055 10.194 1.00 4.67 O ATOM 0 H GLU A 63 4.031 0.225 7.230 1.00 0.52 H new ATOM 0 HA GLU A 63 3.192 -1.758 9.091 1.00 0.63 H new ATOM 0 HB2 GLU A 63 5.374 -1.602 10.021 1.00 0.82 H new ATOM 0 HB3 GLU A 63 5.400 -1.757 8.275 1.00 0.82 H new ATOM 0 HG2 GLU A 63 7.086 -0.217 8.650 1.00 2.04 H new ATOM 0 HG3 GLU A 63 5.732 0.818 8.241 1.00 2.04 H new ATOM 980 N SER A 64 3.269 1.330 10.217 1.00 0.57 N ATOM 981 CA SER A 64 2.903 2.180 11.334 1.00 0.60 C ATOM 982 C SER A 64 1.392 2.208 11.579 1.00 0.55 C ATOM 983 O SER A 64 0.995 2.656 12.653 1.00 0.79 O ATOM 984 CB SER A 64 3.507 3.582 11.171 1.00 0.71 C ATOM 985 OG SER A 64 3.201 4.392 12.295 1.00 0.83 O ATOM 0 H SER A 64 3.654 1.836 9.419 1.00 0.57 H new ATOM 0 HA SER A 64 3.333 1.745 12.236 1.00 0.60 H new ATOM 0 HB2 SER A 64 4.588 3.507 11.054 1.00 0.71 H new ATOM 0 HB3 SER A 64 3.120 4.047 10.265 1.00 0.71 H new ATOM 0 HG SER A 64 2.481 3.975 12.812 1.00 0.83 H new ATOM 991 N LEU A 65 0.541 1.771 10.636 1.00 0.49 N ATOM 992 CA LEU A 65 -0.836 1.444 10.973 1.00 0.58 C ATOM 993 C LEU A 65 -0.892 0.171 11.831 1.00 0.67 C ATOM 994 O LEU A 65 -0.875 0.267 13.055 1.00 1.18 O ATOM 995 CB LEU A 65 -1.665 1.331 9.694 1.00 0.72 C ATOM 996 CG LEU A 65 -1.802 2.698 9.010 1.00 0.78 C ATOM 997 CD1 LEU A 65 -1.990 2.461 7.515 1.00 1.78 C ATOM 998 CD2 LEU A 65 -2.961 3.504 9.597 1.00 1.49 C ATOM 0 H LEU A 65 0.785 1.641 9.654 1.00 0.49 H new ATOM 0 HA LEU A 65 -1.269 2.243 11.574 1.00 0.58 H new ATOM 0 HB2 LEU A 65 -1.194 0.624 9.011 1.00 0.72 H new ATOM 0 HB3 LEU A 65 -2.653 0.937 9.930 1.00 0.72 H new ATOM 0 HG LEU A 65 -0.902 3.288 9.181 1.00 0.78 H new ATOM 0 HD11 LEU A 65 -2.090 3.419 7.005 1.00 1.78 H new ATOM 0 HD12 LEU A 65 -1.126 1.928 7.120 1.00 1.78 H new ATOM 0 HD13 LEU A 65 -2.889 1.867 7.351 1.00 1.78 H new ATOM 0 HD21 LEU A 65 -3.029 4.466 9.089 1.00 1.49 H new ATOM 0 HD22 LEU A 65 -3.892 2.955 9.460 1.00 1.49 H new ATOM 0 HD23 LEU A 65 -2.789 3.666 10.661 1.00 1.49 H new ATOM 1010 N GLY A 66 -1.054 -1.011 11.223 1.00 0.69 N ATOM 1011 CA GLY A 66 -1.141 -2.250 11.989 1.00 0.76 C ATOM 1012 C GLY A 66 -0.816 -3.498 11.170 1.00 0.91 C ATOM 1013 O GLY A 66 -1.453 -4.529 11.376 1.00 1.47 O ATOM 0 H GLY A 66 -1.126 -1.130 10.213 1.00 0.69 H new ATOM 0 HA2 GLY A 66 -0.457 -2.193 12.836 1.00 0.76 H new ATOM 0 HA3 GLY A 66 -2.147 -2.345 12.398 1.00 0.76 H new ATOM 1017 N PHE A 67 0.138 -3.415 10.239 1.00 0.70 N ATOM 1018 CA PHE A 67 0.445 -4.504 9.312 1.00 0.54 C ATOM 1019 C PHE A 67 1.951 -4.758 9.234 1.00 0.74 C ATOM 1020 O PHE A 67 2.732 -4.002 9.802 1.00 1.48 O ATOM 1021 CB PHE A 67 -0.111 -4.150 7.928 1.00 0.43 C ATOM 1022 CG PHE A 67 -1.522 -3.593 7.946 1.00 0.40 C ATOM 1023 CD1 PHE A 67 -2.579 -4.414 8.375 1.00 1.82 C ATOM 1024 CD2 PHE A 67 -1.748 -2.220 7.732 1.00 1.77 C ATOM 1025 CE1 PHE A 67 -3.845 -3.862 8.625 1.00 1.83 C ATOM 1026 CE2 PHE A 67 -3.008 -1.664 8.001 1.00 1.78 C ATOM 1027 CZ PHE A 67 -4.054 -2.484 8.448 1.00 0.46 C ATOM 0 H PHE A 67 0.720 -2.588 10.108 1.00 0.70 H new ATOM 0 HA PHE A 67 -0.022 -5.420 9.674 1.00 0.54 H new ATOM 0 HB2 PHE A 67 0.549 -3.420 7.460 1.00 0.43 H new ATOM 0 HB3 PHE A 67 -0.093 -5.043 7.303 1.00 0.43 H new ATOM 0 HD1 PHE A 67 -2.417 -5.473 8.513 1.00 1.82 H new ATOM 0 HD2 PHE A 67 -0.950 -1.594 7.360 1.00 1.77 H new ATOM 0 HE1 PHE A 67 -4.656 -4.495 8.953 1.00 1.83 H new ATOM 0 HE2 PHE A 67 -3.172 -0.605 7.864 1.00 1.78 H new ATOM 0 HZ PHE A 67 -5.023 -2.055 8.657 1.00 0.46 H new ATOM 1037 N GLU A 68 2.361 -5.798 8.496 1.00 0.42 N ATOM 1038 CA GLU A 68 3.760 -6.026 8.134 1.00 0.45 C ATOM 1039 C GLU A 68 3.825 -6.265 6.621 1.00 0.55 C ATOM 1040 O GLU A 68 3.150 -7.156 6.094 1.00 1.10 O ATOM 1041 CB GLU A 68 4.338 -7.176 8.976 1.00 0.77 C ATOM 1042 CG GLU A 68 5.816 -7.475 8.686 1.00 1.73 C ATOM 1043 CD GLU A 68 6.298 -8.685 9.482 1.00 2.29 C ATOM 1044 OE1 GLU A 68 6.010 -9.817 9.027 1.00 2.87 O ATOM 1045 OE2 GLU A 68 6.945 -8.463 10.524 1.00 3.36 O ATOM 0 H GLU A 68 1.725 -6.508 8.133 1.00 0.42 H new ATOM 0 HA GLU A 68 4.383 -5.160 8.356 1.00 0.45 H new ATOM 0 HB2 GLU A 68 4.227 -6.932 10.032 1.00 0.77 H new ATOM 0 HB3 GLU A 68 3.752 -8.077 8.794 1.00 0.77 H new ATOM 0 HG2 GLU A 68 5.951 -7.660 7.620 1.00 1.73 H new ATOM 0 HG3 GLU A 68 6.423 -6.605 8.938 1.00 1.73 H new ATOM 1052 N ALA A 69 4.597 -5.443 5.903 1.00 0.55 N ATOM 1053 CA ALA A 69 4.616 -5.427 4.444 1.00 0.65 C ATOM 1054 C ALA A 69 5.697 -6.354 3.875 1.00 0.82 C ATOM 1055 O ALA A 69 6.581 -6.779 4.614 1.00 1.37 O ATOM 1056 CB ALA A 69 4.824 -3.990 3.958 1.00 1.05 C ATOM 0 H ALA A 69 5.231 -4.765 6.326 1.00 0.55 H new ATOM 0 HA ALA A 69 3.658 -5.801 4.083 1.00 0.65 H new ATOM 0 HB1 ALA A 69 4.839 -3.973 2.868 1.00 1.05 H new ATOM 0 HB2 ALA A 69 4.010 -3.362 4.320 1.00 1.05 H new ATOM 0 HB3 ALA A 69 5.772 -3.610 4.340 1.00 1.05 H new ATOM 1062 N SER A 70 5.618 -6.701 2.586 1.00 0.64 N ATOM 1063 CA SER A 70 6.695 -7.307 1.798 1.00 0.73 C ATOM 1064 C SER A 70 6.447 -7.001 0.319 1.00 0.66 C ATOM 1065 O SER A 70 5.384 -7.337 -0.193 1.00 0.57 O ATOM 1066 CB SER A 70 6.762 -8.831 1.996 1.00 0.82 C ATOM 1067 OG SER A 70 7.494 -9.186 3.159 1.00 1.56 O ATOM 0 H SER A 70 4.767 -6.561 2.042 1.00 0.64 H new ATOM 0 HA SER A 70 7.644 -6.887 2.132 1.00 0.73 H new ATOM 0 HB2 SER A 70 5.751 -9.232 2.068 1.00 0.82 H new ATOM 0 HB3 SER A 70 7.225 -9.290 1.122 1.00 0.82 H new ATOM 0 HG SER A 70 7.552 -10.162 3.223 1.00 1.56 H new ATOM 1073 N LEU A 71 7.405 -6.385 -0.381 1.00 0.84 N ATOM 1074 CA LEU A 71 7.286 -6.142 -1.818 1.00 0.84 C ATOM 1075 C LEU A 71 7.233 -7.471 -2.569 1.00 0.85 C ATOM 1076 O LEU A 71 7.978 -8.387 -2.224 1.00 1.48 O ATOM 1077 CB LEU A 71 8.461 -5.288 -2.323 1.00 1.14 C ATOM 1078 CG LEU A 71 8.759 -4.026 -1.493 1.00 1.16 C ATOM 1079 CD1 LEU A 71 9.834 -3.199 -2.206 1.00 1.60 C ATOM 1080 CD2 LEU A 71 7.515 -3.160 -1.272 1.00 2.49 C ATOM 0 H LEU A 71 8.275 -6.045 0.029 1.00 0.84 H new ATOM 0 HA LEU A 71 6.362 -5.594 -2.003 1.00 0.84 H new ATOM 0 HB2 LEU A 71 9.357 -5.908 -2.345 1.00 1.14 H new ATOM 0 HB3 LEU A 71 8.256 -4.987 -3.350 1.00 1.14 H new ATOM 0 HG LEU A 71 9.106 -4.351 -0.512 1.00 1.16 H new ATOM 0 HD11 LEU A 71 10.050 -2.303 -1.623 1.00 1.60 H new ATOM 0 HD12 LEU A 71 10.742 -3.793 -2.308 1.00 1.60 H new ATOM 0 HD13 LEU A 71 9.476 -2.911 -3.194 1.00 1.60 H new ATOM 0 HD21 LEU A 71 7.782 -2.284 -0.681 1.00 2.49 H new ATOM 0 HD22 LEU A 71 7.118 -2.841 -2.236 1.00 2.49 H new ATOM 0 HD23 LEU A 71 6.759 -3.738 -0.742 1.00 2.49 H new ATOM 1092 N VAL A 72 6.358 -7.575 -3.576 1.00 0.70 N ATOM 1093 CA VAL A 72 6.244 -8.765 -4.417 1.00 0.76 C ATOM 1094 C VAL A 72 6.406 -8.419 -5.904 1.00 0.97 C ATOM 1095 O VAL A 72 6.976 -9.204 -6.654 1.00 2.08 O ATOM 1096 CB VAL A 72 4.957 -9.543 -4.087 1.00 0.80 C ATOM 1097 CG1 VAL A 72 4.909 -9.884 -2.596 1.00 0.94 C ATOM 1098 CG2 VAL A 72 3.659 -8.839 -4.499 1.00 1.01 C ATOM 0 H VAL A 72 5.708 -6.831 -3.829 1.00 0.70 H new ATOM 0 HA VAL A 72 7.069 -9.441 -4.191 1.00 0.76 H new ATOM 0 HB VAL A 72 5.009 -10.451 -4.688 1.00 0.80 H new ATOM 0 HG11 VAL A 72 3.994 -10.434 -2.378 1.00 0.94 H new ATOM 0 HG12 VAL A 72 5.772 -10.497 -2.335 1.00 0.94 H new ATOM 0 HG13 VAL A 72 4.928 -8.964 -2.012 1.00 0.94 H new ATOM 0 HG21 VAL A 72 2.806 -9.461 -4.227 1.00 1.01 H new ATOM 0 HG22 VAL A 72 3.587 -7.880 -3.986 1.00 1.01 H new ATOM 0 HG23 VAL A 72 3.660 -8.675 -5.577 1.00 1.01 H new ATOM 1108 N LYS A 73 5.937 -7.233 -6.310 1.00 1.65 N ATOM 1109 CA LYS A 73 6.120 -6.626 -7.623 1.00 2.03 C ATOM 1110 C LYS A 73 5.949 -7.619 -8.781 1.00 1.88 C ATOM 1111 O LYS A 73 6.863 -7.831 -9.577 1.00 2.58 O ATOM 1112 CB LYS A 73 7.446 -5.843 -7.669 1.00 2.88 C ATOM 1113 CG LYS A 73 7.300 -4.682 -8.661 1.00 3.75 C ATOM 1114 CD LYS A 73 8.611 -3.955 -8.988 1.00 3.97 C ATOM 1115 CE LYS A 73 8.493 -2.421 -8.922 1.00 5.55 C ATOM 1116 NZ LYS A 73 7.397 -1.847 -9.734 1.00 6.48 N ATOM 0 H LYS A 73 5.387 -6.640 -5.689 1.00 1.65 H new ATOM 0 HA LYS A 73 5.313 -5.908 -7.773 1.00 2.03 H new ATOM 0 HB2 LYS A 73 7.695 -5.464 -6.678 1.00 2.88 H new ATOM 0 HB3 LYS A 73 8.261 -6.499 -7.973 1.00 2.88 H new ATOM 0 HG2 LYS A 73 6.871 -5.064 -9.587 1.00 3.75 H new ATOM 0 HG3 LYS A 73 6.591 -3.961 -8.255 1.00 3.75 H new ATOM 0 HD2 LYS A 73 9.383 -4.283 -8.292 1.00 3.97 H new ATOM 0 HD3 LYS A 73 8.939 -4.244 -9.987 1.00 3.97 H new ATOM 0 HE2 LYS A 73 8.349 -2.126 -7.883 1.00 5.55 H new ATOM 0 HE3 LYS A 73 9.436 -1.984 -9.249 1.00 5.55 H new ATOM 0 HZ1 LYS A 73 7.455 -0.809 -9.711 1.00 6.48 H new ATOM 0 HZ2 LYS A 73 7.483 -2.177 -10.716 1.00 6.48 H new ATOM 0 HZ3 LYS A 73 6.481 -2.151 -9.346 1.00 6.48 H new ATOM 1130 N ILE A 74 4.752 -8.198 -8.893 1.00 2.29 N ATOM 1131 CA ILE A 74 4.388 -9.086 -9.993 1.00 3.25 C ATOM 1132 C ILE A 74 4.161 -8.276 -11.279 1.00 4.28 C ATOM 1133 O ILE A 74 3.034 -8.160 -11.759 1.00 5.56 O ATOM 1134 CB ILE A 74 3.179 -9.959 -9.596 1.00 4.24 C ATOM 1135 CG1 ILE A 74 2.027 -9.136 -8.989 1.00 4.48 C ATOM 1136 CG2 ILE A 74 3.634 -11.036 -8.598 1.00 5.35 C ATOM 1137 CD1 ILE A 74 0.683 -9.863 -9.085 1.00 5.31 C ATOM 0 H ILE A 74 4.003 -8.061 -8.215 1.00 2.29 H new ATOM 0 HA ILE A 74 5.209 -9.772 -10.202 1.00 3.25 H new ATOM 0 HB ILE A 74 2.795 -10.421 -10.506 1.00 4.24 H new ATOM 0 HG12 ILE A 74 2.248 -8.921 -7.943 1.00 4.48 H new ATOM 0 HG13 ILE A 74 1.957 -8.178 -9.503 1.00 4.48 H new ATOM 0 HG21 ILE A 74 2.782 -11.654 -8.316 1.00 5.35 H new ATOM 0 HG22 ILE A 74 4.398 -11.661 -9.060 1.00 5.35 H new ATOM 0 HG23 ILE A 74 4.045 -10.558 -7.709 1.00 5.35 H new ATOM 0 HD11 ILE A 74 -0.098 -9.244 -8.644 1.00 5.31 H new ATOM 0 HD12 ILE A 74 0.447 -10.054 -10.132 1.00 5.31 H new ATOM 0 HD13 ILE A 74 0.742 -10.809 -8.548 1.00 5.31 H new ATOM 1149 N GLU A 75 5.245 -7.720 -11.817 1.00 4.60 N ATOM 1150 CA GLU A 75 5.297 -6.941 -13.044 1.00 6.16 C ATOM 1151 C GLU A 75 6.250 -7.643 -14.013 1.00 6.80 C ATOM 1152 O GLU A 75 7.171 -8.324 -13.507 1.00 6.86 O ATOM 1153 CB GLU A 75 5.820 -5.536 -12.717 1.00 7.22 C ATOM 1154 CG GLU A 75 4.850 -4.739 -11.832 1.00 7.69 C ATOM 1155 CD GLU A 75 5.521 -3.520 -11.224 1.00 8.59 C ATOM 1156 OE1 GLU A 75 6.439 -2.949 -11.857 1.00 9.21 O ATOM 1157 OE2 GLU A 75 5.190 -3.185 -10.065 1.00 9.05 O ATOM 1158 OXT GLU A 75 6.052 -7.474 -15.235 1.00 7.83 O ATOM 0 H GLU A 75 6.162 -7.809 -11.379 1.00 4.60 H new ATOM 0 HA GLU A 75 4.308 -6.857 -13.495 1.00 6.16 H new ATOM 0 HB2 GLU A 75 6.783 -5.618 -12.213 1.00 7.22 H new ATOM 0 HB3 GLU A 75 5.992 -4.991 -13.645 1.00 7.22 H new ATOM 0 HG2 GLU A 75 3.991 -4.424 -12.424 1.00 7.69 H new ATOM 0 HG3 GLU A 75 4.471 -5.381 -11.037 1.00 7.69 H new TER 1165 GLU A 75