USER MOD reduce.3.24.130724 H: found=0, std=0, add=472, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 473 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 37 GLN : amide:sc= 0.0297 X(o=0.06,f=0.29!) USER MOD Set 1.2: A 43 TYR OH : rot 38:sc= 0.0306 USER MOD Single : A 13 LYS NZ :NH3+ 162:sc= -0.025 (180deg=-0.235) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 K(o=0,f=-0.7) USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -0.0421 X(o=-0.042,f=-0.35) USER MOD Single : A 28 LYS NZ :NH3+ -141:sc= -0.699 (180deg=-2.31!) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -163:sc= 0.769 USER MOD Single : A 36 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.597) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-3.1!) USER MOD Single : A 48 HIS : no HD1:sc= -0.267 X(o=-0.27,f=-0.11) USER MOD Single : A 57 THR OG1 : rot 14:sc= 0.065! USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 59 N GLY A 7 7.036 -8.517 -8.335 1.00 0.00 N ATOM 60 CA GLY A 7 5.932 -8.068 -7.506 1.00 0.00 C ATOM 61 C GLY A 7 4.587 -8.531 -8.031 1.00 0.00 C ATOM 62 O GLY A 7 4.488 -9.021 -9.156 1.00 0.00 O ATOM 0 HA2 GLY A 7 6.070 -8.440 -6.491 1.00 0.00 H new ATOM 0 HA3 GLY A 7 5.942 -6.979 -7.451 1.00 0.00 H new ATOM 66 N ARG A 8 3.550 -8.376 -7.214 1.00 0.00 N ATOM 67 CA ARG A 8 2.205 -8.784 -7.602 1.00 0.00 C ATOM 68 C ARG A 8 1.319 -7.568 -7.853 1.00 0.00 C ATOM 69 O ARG A 8 1.426 -6.542 -7.180 1.00 0.00 O ATOM 70 CB ARG A 8 1.585 -9.666 -6.517 1.00 0.00 C ATOM 71 CG ARG A 8 1.923 -11.140 -6.662 1.00 0.00 C ATOM 72 CD ARG A 8 1.958 -11.840 -5.313 1.00 0.00 C ATOM 73 NE ARG A 8 2.786 -13.043 -5.342 1.00 0.00 N ATOM 74 CZ ARG A 8 4.112 -13.025 -5.269 1.00 0.00 C ATOM 75 NH1 ARG A 8 4.758 -11.872 -5.163 1.00 0.00 N ATOM 76 NH2 ARG A 8 4.795 -14.162 -5.301 1.00 0.00 N ATOM 0 H ARG A 8 3.615 -7.971 -6.280 1.00 0.00 H new ATOM 0 HA ARG A 8 2.278 -9.355 -8.528 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.924 -9.319 -5.541 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.502 -9.547 -6.539 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.185 -11.622 -7.304 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.890 -11.246 -7.153 1.00 0.00 H new ATOM 0 HD2 ARG A 8 2.342 -11.154 -4.558 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.943 -12.105 -5.016 1.00 0.00 H new ATOM 0 HE ARG A 8 2.320 -13.947 -5.423 1.00 0.00 H new ATOM 0 HH11 ARG A 8 4.237 -10.996 -5.137 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.776 -11.861 -5.107 1.00 0.00 H new ATOM 0 HH21 ARG A 8 4.302 -15.051 -5.382 1.00 0.00 H new ATOM 0 HH22 ARG A 8 5.813 -14.147 -5.245 1.00 0.00 H new ATOM 90 N PRO A 9 0.423 -7.683 -8.844 1.00 0.00 N ATOM 91 CA PRO A 9 -0.499 -6.602 -9.207 1.00 0.00 C ATOM 92 C PRO A 9 -1.563 -6.365 -8.140 1.00 0.00 C ATOM 93 O PRO A 9 -2.225 -7.301 -7.692 1.00 0.00 O ATOM 94 CB PRO A 9 -1.143 -7.105 -10.501 1.00 0.00 C ATOM 95 CG PRO A 9 -1.038 -8.589 -10.425 1.00 0.00 C ATOM 96 CD PRO A 9 0.240 -8.876 -9.686 1.00 0.00 C ATOM 0 HA PRO A 9 0.015 -5.647 -9.314 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.182 -6.785 -10.576 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -0.625 -6.716 -11.378 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -1.895 -9.015 -9.903 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -1.020 -9.031 -11.421 1.00 0.00 H new ATOM 0 HD2 PRO A 9 0.162 -9.783 -9.086 1.00 0.00 H new ATOM 0 HD3 PRO A 9 1.077 -9.017 -10.370 1.00 0.00 H new ATOM 104 N ALA A 10 -1.721 -5.109 -7.737 1.00 0.00 N ATOM 105 CA ALA A 10 -2.706 -4.749 -6.725 1.00 0.00 C ATOM 106 C ALA A 10 -3.290 -3.366 -6.994 1.00 0.00 C ATOM 107 O ALA A 10 -2.614 -2.492 -7.538 1.00 0.00 O ATOM 108 CB ALA A 10 -2.082 -4.801 -5.339 1.00 0.00 C ATOM 0 H ALA A 10 -1.179 -4.323 -8.096 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.520 -5.473 -6.772 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -2.829 -4.530 -4.593 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -1.721 -5.810 -5.140 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.248 -4.101 -5.289 1.00 0.00 H new ATOM 114 N ARG A 11 -4.548 -3.175 -6.609 1.00 0.00 N ATOM 115 CA ARG A 11 -5.222 -1.898 -6.811 1.00 0.00 C ATOM 116 C ARG A 11 -5.618 -1.275 -5.475 1.00 0.00 C ATOM 117 O ARG A 11 -6.222 -1.932 -4.628 1.00 0.00 O ATOM 118 CB ARG A 11 -6.463 -2.085 -7.686 1.00 0.00 C ATOM 119 CG ARG A 11 -7.208 -0.791 -7.970 1.00 0.00 C ATOM 120 CD ARG A 11 -8.386 -1.020 -8.904 1.00 0.00 C ATOM 121 NE ARG A 11 -9.529 -1.607 -8.210 1.00 0.00 N ATOM 122 CZ ARG A 11 -10.522 -2.235 -8.829 1.00 0.00 C ATOM 123 NH1 ARG A 11 -10.512 -2.358 -10.149 1.00 0.00 N ATOM 124 NH2 ARG A 11 -11.528 -2.742 -8.128 1.00 0.00 N ATOM 0 H ARG A 11 -5.120 -3.888 -6.156 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.528 -1.225 -7.315 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -6.166 -2.538 -8.632 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -7.140 -2.785 -7.196 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.563 -0.361 -7.033 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -6.525 -0.067 -8.414 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -8.682 -0.072 -9.353 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -8.080 -1.677 -9.719 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.567 -1.530 -7.194 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.740 -1.970 -10.692 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.276 -2.841 -10.622 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -11.539 -2.650 -7.112 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -12.290 -3.224 -8.605 1.00 0.00 H new ATOM 138 N ALA A 12 -5.272 -0.005 -5.295 1.00 0.00 N ATOM 139 CA ALA A 12 -5.592 0.706 -4.063 1.00 0.00 C ATOM 140 C ALA A 12 -7.065 1.102 -4.025 1.00 0.00 C ATOM 141 O ALA A 12 -7.506 1.968 -4.780 1.00 0.00 O ATOM 142 CB ALA A 12 -4.709 1.937 -3.920 1.00 0.00 C ATOM 0 H ALA A 12 -4.770 0.553 -5.986 1.00 0.00 H new ATOM 0 HA ALA A 12 -5.401 0.036 -3.225 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -4.959 2.458 -2.996 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.663 1.633 -3.894 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.873 2.603 -4.768 1.00 0.00 H new ATOM 148 N LYS A 13 -7.822 0.461 -3.141 1.00 0.00 N ATOM 149 CA LYS A 13 -9.245 0.745 -3.002 1.00 0.00 C ATOM 150 C LYS A 13 -9.470 2.181 -2.538 1.00 0.00 C ATOM 151 O LYS A 13 -10.399 2.851 -2.989 1.00 0.00 O ATOM 152 CB LYS A 13 -9.887 -0.229 -2.012 1.00 0.00 C ATOM 153 CG LYS A 13 -9.997 -1.649 -2.541 1.00 0.00 C ATOM 154 CD LYS A 13 -10.733 -2.551 -1.565 1.00 0.00 C ATOM 155 CE LYS A 13 -12.241 -2.398 -1.692 1.00 0.00 C ATOM 156 NZ LYS A 13 -12.752 -2.982 -2.963 1.00 0.00 N ATOM 0 H LYS A 13 -7.473 -0.260 -2.509 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.712 0.620 -3.979 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.302 -0.237 -1.092 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -10.883 0.132 -1.754 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.520 -1.643 -3.497 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.000 -2.048 -2.726 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.455 -3.589 -1.747 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -10.427 -2.313 -0.546 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.728 -2.885 -0.847 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -12.504 -1.341 -1.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.777 -3.137 -2.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.559 -2.328 -3.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.277 -3.889 -3.144 1.00 0.00 H new ATOM 170 N PHE A 14 -8.614 2.647 -1.635 1.00 0.00 N ATOM 171 CA PHE A 14 -8.720 4.003 -1.110 1.00 0.00 C ATOM 172 C PHE A 14 -7.370 4.713 -1.162 1.00 0.00 C ATOM 173 O PHE A 14 -6.327 4.077 -1.316 1.00 0.00 O ATOM 174 CB PHE A 14 -9.240 3.977 0.328 1.00 0.00 C ATOM 175 CG PHE A 14 -10.162 2.826 0.612 1.00 0.00 C ATOM 176 CD1 PHE A 14 -9.660 1.545 0.777 1.00 0.00 C ATOM 177 CD2 PHE A 14 -11.529 3.024 0.711 1.00 0.00 C ATOM 178 CE1 PHE A 14 -10.506 0.483 1.039 1.00 0.00 C ATOM 179 CE2 PHE A 14 -12.379 1.966 0.973 1.00 0.00 C ATOM 180 CZ PHE A 14 -11.867 0.694 1.135 1.00 0.00 C ATOM 0 H PHE A 14 -7.839 2.106 -1.252 1.00 0.00 H new ATOM 0 HA PHE A 14 -9.425 4.553 -1.734 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -8.392 3.930 1.011 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -9.764 4.911 0.533 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -8.596 1.374 0.700 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -11.936 4.016 0.582 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -10.103 -0.510 1.168 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -13.443 2.134 1.051 1.00 0.00 H new ATOM 0 HZ PHE A 14 -12.530 -0.134 1.336 1.00 0.00 H new ATOM 190 N ASP A 15 -7.399 6.035 -1.034 1.00 0.00 N ATOM 191 CA ASP A 15 -6.178 6.833 -1.066 1.00 0.00 C ATOM 192 C ASP A 15 -5.460 6.781 0.279 1.00 0.00 C ATOM 193 O ASP A 15 -5.893 7.400 1.251 1.00 0.00 O ATOM 194 CB ASP A 15 -6.501 8.283 -1.429 1.00 0.00 C ATOM 195 CG ASP A 15 -7.797 8.762 -0.806 1.00 0.00 C ATOM 196 OD1 ASP A 15 -8.867 8.248 -1.193 1.00 0.00 O ATOM 197 OD2 ASP A 15 -7.742 9.651 0.070 1.00 0.00 O ATOM 0 H ASP A 15 -8.254 6.577 -0.907 1.00 0.00 H new ATOM 0 HA ASP A 15 -5.519 6.414 -1.826 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -5.685 8.927 -1.102 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -6.566 8.377 -2.513 1.00 0.00 H new ATOM 202 N PHE A 16 -4.360 6.036 0.327 1.00 0.00 N ATOM 203 CA PHE A 16 -3.582 5.901 1.553 1.00 0.00 C ATOM 204 C PHE A 16 -2.495 6.970 1.629 1.00 0.00 C ATOM 205 O PHE A 16 -1.850 7.288 0.629 1.00 0.00 O ATOM 206 CB PHE A 16 -2.951 4.509 1.631 1.00 0.00 C ATOM 207 CG PHE A 16 -2.021 4.337 2.798 1.00 0.00 C ATOM 208 CD1 PHE A 16 -0.707 4.768 2.724 1.00 0.00 C ATOM 209 CD2 PHE A 16 -2.462 3.744 3.970 1.00 0.00 C ATOM 210 CE1 PHE A 16 0.151 4.610 3.796 1.00 0.00 C ATOM 211 CE2 PHE A 16 -1.610 3.583 5.046 1.00 0.00 C ATOM 212 CZ PHE A 16 -0.302 4.018 4.959 1.00 0.00 C ATOM 0 H PHE A 16 -3.988 5.517 -0.468 1.00 0.00 H new ATOM 0 HA PHE A 16 -4.257 6.034 2.398 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -3.743 3.763 1.695 1.00 0.00 H new ATOM 0 HB3 PHE A 16 -2.404 4.315 0.709 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -0.348 5.233 1.818 1.00 0.00 H new ATOM 0 HD2 PHE A 16 -3.484 3.403 4.044 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.174 4.949 3.725 1.00 0.00 H new ATOM 0 HE2 PHE A 16 -1.966 3.118 5.953 1.00 0.00 H new ATOM 0 HZ PHE A 16 0.366 3.895 5.799 1.00 0.00 H new ATOM 222 N LYS A 17 -2.298 7.521 2.821 1.00 0.00 N ATOM 223 CA LYS A 17 -1.290 8.554 3.030 1.00 0.00 C ATOM 224 C LYS A 17 -0.106 8.006 3.821 1.00 0.00 C ATOM 225 O LYS A 17 -0.279 7.418 4.887 1.00 0.00 O ATOM 226 CB LYS A 17 -1.900 9.749 3.766 1.00 0.00 C ATOM 227 CG LYS A 17 -3.050 10.401 3.019 1.00 0.00 C ATOM 228 CD LYS A 17 -3.446 11.725 3.651 1.00 0.00 C ATOM 229 CE LYS A 17 -4.067 11.523 5.025 1.00 0.00 C ATOM 230 NZ LYS A 17 -5.487 11.085 4.934 1.00 0.00 N ATOM 0 H LYS A 17 -2.823 7.270 3.658 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.932 8.881 2.054 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.252 9.421 4.744 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.123 10.493 3.940 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -2.764 10.564 1.980 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -3.908 9.729 3.012 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -2.568 12.365 3.738 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -4.154 12.241 3.003 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.492 10.779 5.577 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -4.010 12.454 5.590 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.873 10.959 5.891 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -6.041 11.806 4.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -5.540 10.184 4.418 1.00 0.00 H new ATOM 244 N ALA A 18 1.096 8.206 3.291 1.00 0.00 N ATOM 245 CA ALA A 18 2.309 7.735 3.949 1.00 0.00 C ATOM 246 C ALA A 18 2.939 8.839 4.792 1.00 0.00 C ATOM 247 O ALA A 18 3.170 9.946 4.308 1.00 0.00 O ATOM 248 CB ALA A 18 3.303 7.222 2.919 1.00 0.00 C ATOM 0 H ALA A 18 1.256 8.691 2.408 1.00 0.00 H new ATOM 0 HA ALA A 18 2.038 6.915 4.614 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.204 6.874 3.425 1.00 0.00 H new ATOM 0 HB2 ALA A 18 2.857 6.398 2.362 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.562 8.027 2.231 1.00 0.00 H new ATOM 254 N GLN A 19 3.215 8.528 6.055 1.00 0.00 N ATOM 255 CA GLN A 19 3.818 9.495 6.965 1.00 0.00 C ATOM 256 C GLN A 19 5.337 9.490 6.836 1.00 0.00 C ATOM 257 O GLN A 19 5.988 10.525 6.984 1.00 0.00 O ATOM 258 CB GLN A 19 3.416 9.188 8.408 1.00 0.00 C ATOM 259 CG GLN A 19 2.074 9.782 8.806 1.00 0.00 C ATOM 260 CD GLN A 19 1.858 9.782 10.306 1.00 0.00 C ATOM 261 OE1 GLN A 19 2.593 9.134 11.051 1.00 0.00 O ATOM 262 NE2 GLN A 19 0.844 10.512 10.758 1.00 0.00 N ATOM 0 H GLN A 19 3.031 7.615 6.471 1.00 0.00 H new ATOM 0 HA GLN A 19 3.452 10.486 6.696 1.00 0.00 H new ATOM 0 HB2 GLN A 19 3.380 8.107 8.544 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.186 9.568 9.079 1.00 0.00 H new ATOM 0 HG2 GLN A 19 2.009 10.804 8.433 1.00 0.00 H new ATOM 0 HG3 GLN A 19 1.274 9.216 8.328 1.00 0.00 H new ATOM 0 HE21 GLN A 19 0.260 11.034 10.104 1.00 0.00 H new ATOM 0 HE22 GLN A 19 0.650 10.551 11.759 1.00 0.00 H new ATOM 271 N THR A 20 5.899 8.317 6.559 1.00 0.00 N ATOM 272 CA THR A 20 7.342 8.176 6.411 1.00 0.00 C ATOM 273 C THR A 20 7.688 7.219 5.276 1.00 0.00 C ATOM 274 O THR A 20 6.805 6.602 4.680 1.00 0.00 O ATOM 275 CB THR A 20 7.993 7.669 7.712 1.00 0.00 C ATOM 276 OG1 THR A 20 7.255 6.556 8.228 1.00 0.00 O ATOM 277 CG2 THR A 20 8.049 8.774 8.756 1.00 0.00 C ATOM 0 H THR A 20 5.376 7.451 6.433 1.00 0.00 H new ATOM 0 HA THR A 20 7.734 9.166 6.179 1.00 0.00 H new ATOM 0 HB THR A 20 9.011 7.355 7.483 1.00 0.00 H new ATOM 0 HG1 THR A 20 7.676 6.239 9.054 1.00 0.00 H new ATOM 0 HG21 THR A 20 8.513 8.392 9.666 1.00 0.00 H new ATOM 0 HG22 THR A 20 8.636 9.608 8.372 1.00 0.00 H new ATOM 0 HG23 THR A 20 7.038 9.115 8.980 1.00 0.00 H new ATOM 285 N LEU A 21 8.978 7.099 4.983 1.00 0.00 N ATOM 286 CA LEU A 21 9.442 6.215 3.919 1.00 0.00 C ATOM 287 C LEU A 21 8.869 4.812 4.088 1.00 0.00 C ATOM 288 O LEU A 21 8.368 4.215 3.135 1.00 0.00 O ATOM 289 CB LEU A 21 10.970 6.156 3.908 1.00 0.00 C ATOM 290 CG LEU A 21 11.683 7.349 3.269 1.00 0.00 C ATOM 291 CD1 LEU A 21 11.687 8.538 4.216 1.00 0.00 C ATOM 292 CD2 LEU A 21 13.105 6.973 2.877 1.00 0.00 C ATOM 0 H LEU A 21 9.721 7.603 5.467 1.00 0.00 H new ATOM 0 HA LEU A 21 9.093 6.618 2.968 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.317 6.059 4.937 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.275 5.251 3.382 1.00 0.00 H new ATOM 0 HG LEU A 21 11.141 7.631 2.367 1.00 0.00 H new ATOM 0 HD11 LEU A 21 12.198 9.377 3.744 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.660 8.822 4.447 1.00 0.00 H new ATOM 0 HD13 LEU A 21 12.205 8.268 5.136 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.597 7.834 2.424 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.658 6.665 3.764 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.080 6.151 2.161 1.00 0.00 H new ATOM 304 N LYS A 22 8.943 4.291 5.308 1.00 0.00 N ATOM 305 CA LYS A 22 8.429 2.960 5.605 1.00 0.00 C ATOM 306 C LYS A 22 7.097 2.721 4.901 1.00 0.00 C ATOM 307 O LYS A 22 6.867 1.652 4.337 1.00 0.00 O ATOM 308 CB LYS A 22 8.259 2.781 7.116 1.00 0.00 C ATOM 309 CG LYS A 22 7.745 1.408 7.512 1.00 0.00 C ATOM 310 CD LYS A 22 8.877 0.399 7.617 1.00 0.00 C ATOM 311 CE LYS A 22 9.648 0.560 8.918 1.00 0.00 C ATOM 312 NZ LYS A 22 10.648 -0.528 9.108 1.00 0.00 N ATOM 0 H LYS A 22 9.355 4.771 6.108 1.00 0.00 H new ATOM 0 HA LYS A 22 9.150 2.230 5.238 1.00 0.00 H new ATOM 0 HB2 LYS A 22 9.218 2.955 7.604 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.570 3.539 7.488 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.226 1.475 8.468 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.017 1.065 6.777 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.472 -0.611 7.555 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.556 0.523 6.773 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.155 1.525 8.923 1.00 0.00 H new ATOM 0 HE3 LYS A 22 8.951 0.563 9.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.153 -0.383 10.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.161 -1.447 9.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 11.329 -0.515 8.322 1.00 0.00 H new ATOM 326 N GLU A 23 6.226 3.724 4.937 1.00 0.00 N ATOM 327 CA GLU A 23 4.918 3.622 4.301 1.00 0.00 C ATOM 328 C GLU A 23 4.936 4.258 2.914 1.00 0.00 C ATOM 329 O GLU A 23 5.784 5.099 2.615 1.00 0.00 O ATOM 330 CB GLU A 23 3.851 4.294 5.168 1.00 0.00 C ATOM 331 CG GLU A 23 3.390 3.440 6.337 1.00 0.00 C ATOM 332 CD GLU A 23 2.757 4.260 7.445 1.00 0.00 C ATOM 333 OE1 GLU A 23 1.741 4.934 7.176 1.00 0.00 O ATOM 334 OE2 GLU A 23 3.278 4.228 8.579 1.00 0.00 O ATOM 0 H GLU A 23 6.402 4.616 5.399 1.00 0.00 H new ATOM 0 HA GLU A 23 4.676 2.565 4.194 1.00 0.00 H new ATOM 0 HB2 GLU A 23 4.245 5.236 5.550 1.00 0.00 H new ATOM 0 HB3 GLU A 23 2.990 4.538 4.546 1.00 0.00 H new ATOM 0 HG2 GLU A 23 2.672 2.701 5.981 1.00 0.00 H new ATOM 0 HG3 GLU A 23 4.241 2.890 6.738 1.00 0.00 H new ATOM 341 N LEU A 24 3.995 3.849 2.070 1.00 0.00 N ATOM 342 CA LEU A 24 3.902 4.377 0.713 1.00 0.00 C ATOM 343 C LEU A 24 2.503 4.915 0.433 1.00 0.00 C ATOM 344 O LEU A 24 1.494 4.269 0.719 1.00 0.00 O ATOM 345 CB LEU A 24 4.257 3.291 -0.304 1.00 0.00 C ATOM 346 CG LEU A 24 4.046 3.654 -1.774 1.00 0.00 C ATOM 347 CD1 LEU A 24 5.206 4.491 -2.289 1.00 0.00 C ATOM 348 CD2 LEU A 24 3.880 2.396 -2.615 1.00 0.00 C ATOM 0 H LEU A 24 3.286 3.153 2.301 1.00 0.00 H new ATOM 0 HA LEU A 24 4.612 5.199 0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.303 3.018 -0.164 1.00 0.00 H new ATOM 0 HB3 LEU A 24 3.664 2.404 -0.081 1.00 0.00 H new ATOM 0 HG LEU A 24 3.134 4.245 -1.855 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.038 4.740 -3.337 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.280 5.409 -1.706 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.133 3.925 -2.194 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.731 2.673 -3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 24 4.774 1.779 -2.528 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.016 1.834 -2.262 1.00 0.00 H new ATOM 360 N PRO A 25 2.438 6.125 -0.142 1.00 0.00 N ATOM 361 CA PRO A 25 1.167 6.775 -0.476 1.00 0.00 C ATOM 362 C PRO A 25 0.446 6.081 -1.627 1.00 0.00 C ATOM 363 O PRO A 25 1.050 5.768 -2.654 1.00 0.00 O ATOM 364 CB PRO A 25 1.589 8.189 -0.885 1.00 0.00 C ATOM 365 CG PRO A 25 2.997 8.045 -1.349 1.00 0.00 C ATOM 366 CD PRO A 25 3.599 6.951 -0.511 1.00 0.00 C ATOM 0 HA PRO A 25 0.464 6.749 0.357 1.00 0.00 H new ATOM 0 HB2 PRO A 25 0.949 8.580 -1.676 1.00 0.00 H new ATOM 0 HB3 PRO A 25 1.517 8.882 -0.046 1.00 0.00 H new ATOM 0 HG2 PRO A 25 3.035 7.791 -2.408 1.00 0.00 H new ATOM 0 HG3 PRO A 25 3.546 8.978 -1.225 1.00 0.00 H new ATOM 0 HD2 PRO A 25 4.339 6.378 -1.070 1.00 0.00 H new ATOM 0 HD3 PRO A 25 4.104 7.350 0.369 1.00 0.00 H new ATOM 374 N LEU A 26 -0.849 5.844 -1.450 1.00 0.00 N ATOM 375 CA LEU A 26 -1.654 5.187 -2.474 1.00 0.00 C ATOM 376 C LEU A 26 -2.879 6.025 -2.824 1.00 0.00 C ATOM 377 O LEU A 26 -3.371 6.796 -2.001 1.00 0.00 O ATOM 378 CB LEU A 26 -2.089 3.800 -1.998 1.00 0.00 C ATOM 379 CG LEU A 26 -0.973 2.881 -1.499 1.00 0.00 C ATOM 380 CD1 LEU A 26 -1.556 1.623 -0.876 1.00 0.00 C ATOM 381 CD2 LEU A 26 -0.026 2.526 -2.636 1.00 0.00 C ATOM 0 H LEU A 26 -1.364 6.097 -0.607 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.042 5.081 -3.369 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.816 3.925 -1.195 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.603 3.301 -2.819 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.407 3.412 -0.734 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -0.747 0.981 -0.527 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -2.192 1.895 -0.034 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.147 1.089 -1.620 1.00 0.00 H new ATOM 0 HD21 LEU A 26 0.762 1.872 -2.263 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -0.579 2.015 -3.424 1.00 0.00 H new ATOM 0 HD23 LEU A 26 0.419 3.437 -3.037 1.00 0.00 H new ATOM 393 N GLN A 27 -3.368 5.866 -4.050 1.00 0.00 N ATOM 394 CA GLN A 27 -4.537 6.607 -4.508 1.00 0.00 C ATOM 395 C GLN A 27 -5.627 5.657 -4.994 1.00 0.00 C ATOM 396 O GLN A 27 -5.356 4.505 -5.334 1.00 0.00 O ATOM 397 CB GLN A 27 -4.149 7.573 -5.628 1.00 0.00 C ATOM 398 CG GLN A 27 -3.701 8.937 -5.128 1.00 0.00 C ATOM 399 CD GLN A 27 -4.854 9.779 -4.619 1.00 0.00 C ATOM 400 OE1 GLN A 27 -5.900 9.873 -5.261 1.00 0.00 O ATOM 401 NE2 GLN A 27 -4.668 10.398 -3.459 1.00 0.00 N ATOM 0 H GLN A 27 -2.973 5.231 -4.743 1.00 0.00 H new ATOM 0 HA GLN A 27 -4.927 7.178 -3.665 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.346 7.130 -6.217 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -5.000 7.702 -6.296 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -2.972 8.805 -4.329 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -3.197 9.468 -5.935 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -3.785 10.292 -2.960 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -5.409 10.979 -3.067 1.00 0.00 H new ATOM 410 N LYS A 28 -6.862 6.148 -5.025 1.00 0.00 N ATOM 411 CA LYS A 28 -7.994 5.344 -5.470 1.00 0.00 C ATOM 412 C LYS A 28 -7.827 4.930 -6.928 1.00 0.00 C ATOM 413 O LYS A 28 -7.920 5.758 -7.834 1.00 0.00 O ATOM 414 CB LYS A 28 -9.299 6.125 -5.297 1.00 0.00 C ATOM 415 CG LYS A 28 -10.537 5.244 -5.278 1.00 0.00 C ATOM 416 CD LYS A 28 -11.809 6.072 -5.217 1.00 0.00 C ATOM 417 CE LYS A 28 -12.264 6.498 -6.604 1.00 0.00 C ATOM 418 NZ LYS A 28 -11.463 7.640 -7.125 1.00 0.00 N ATOM 0 H LYS A 28 -7.104 7.099 -4.747 1.00 0.00 H new ATOM 0 HA LYS A 28 -8.032 4.444 -4.857 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -9.253 6.692 -4.367 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.390 6.848 -6.108 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -10.552 4.617 -6.169 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.496 4.575 -4.418 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -12.598 5.494 -4.736 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -11.640 6.955 -4.601 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -12.181 5.654 -7.289 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.317 6.778 -6.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.087 8.297 -7.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -11.011 8.137 -6.332 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -10.731 7.284 -7.773 1.00 0.00 H new ATOM 432 N GLY A 29 -7.581 3.642 -7.148 1.00 0.00 N ATOM 433 CA GLY A 29 -7.406 3.140 -8.499 1.00 0.00 C ATOM 434 C GLY A 29 -5.964 3.208 -8.960 1.00 0.00 C ATOM 435 O GLY A 29 -5.685 3.613 -10.089 1.00 0.00 O ATOM 0 H GLY A 29 -7.500 2.937 -6.415 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -7.751 2.107 -8.547 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -8.030 3.717 -9.181 1.00 0.00 H new ATOM 439 N ASP A 30 -5.045 2.812 -8.086 1.00 0.00 N ATOM 440 CA ASP A 30 -3.624 2.830 -8.410 1.00 0.00 C ATOM 441 C ASP A 30 -3.069 1.412 -8.501 1.00 0.00 C ATOM 442 O ASP A 30 -3.328 0.577 -7.634 1.00 0.00 O ATOM 443 CB ASP A 30 -2.850 3.628 -7.359 1.00 0.00 C ATOM 444 CG ASP A 30 -2.803 5.110 -7.675 1.00 0.00 C ATOM 445 OD1 ASP A 30 -3.851 5.666 -8.066 1.00 0.00 O ATOM 446 OD2 ASP A 30 -1.720 5.713 -7.531 1.00 0.00 O ATOM 0 H ASP A 30 -5.259 2.475 -7.148 1.00 0.00 H new ATOM 0 HA ASP A 30 -3.504 3.310 -9.381 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -3.313 3.482 -6.383 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -1.833 3.242 -7.290 1.00 0.00 H new ATOM 451 N ILE A 31 -2.306 1.147 -9.556 1.00 0.00 N ATOM 452 CA ILE A 31 -1.715 -0.170 -9.759 1.00 0.00 C ATOM 453 C ILE A 31 -0.293 -0.225 -9.212 1.00 0.00 C ATOM 454 O ILE A 31 0.604 0.454 -9.713 1.00 0.00 O ATOM 455 CB ILE A 31 -1.694 -0.553 -11.251 1.00 0.00 C ATOM 456 CG1 ILE A 31 -3.096 -0.432 -11.851 1.00 0.00 C ATOM 457 CG2 ILE A 31 -1.156 -1.965 -11.427 1.00 0.00 C ATOM 458 CD1 ILE A 31 -4.099 -1.385 -11.239 1.00 0.00 C ATOM 0 H ILE A 31 -2.083 1.827 -10.283 1.00 0.00 H new ATOM 0 HA ILE A 31 -2.338 -0.882 -9.217 1.00 0.00 H new ATOM 0 HB ILE A 31 -1.034 0.135 -11.779 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -3.451 0.590 -11.720 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.040 -0.615 -12.924 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -1.147 -2.222 -12.486 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -0.142 -2.020 -11.032 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -1.793 -2.667 -10.889 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.071 -1.244 -11.712 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.766 -2.412 -11.393 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -4.184 -1.187 -10.170 1.00 0.00 H new ATOM 470 N VAL A 32 -0.092 -1.038 -8.180 1.00 0.00 N ATOM 471 CA VAL A 32 1.222 -1.185 -7.565 1.00 0.00 C ATOM 472 C VAL A 32 1.698 -2.632 -7.625 1.00 0.00 C ATOM 473 O VAL A 32 0.917 -3.543 -7.902 1.00 0.00 O ATOM 474 CB VAL A 32 1.209 -0.720 -6.097 1.00 0.00 C ATOM 475 CG1 VAL A 32 0.556 0.648 -5.975 1.00 0.00 C ATOM 476 CG2 VAL A 32 0.497 -1.740 -5.221 1.00 0.00 C ATOM 0 H VAL A 32 -0.823 -1.606 -7.752 1.00 0.00 H new ATOM 0 HA VAL A 32 1.909 -0.556 -8.131 1.00 0.00 H new ATOM 0 HB VAL A 32 2.240 -0.636 -5.752 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.556 0.959 -4.930 1.00 0.00 H new ATOM 0 HG12 VAL A 32 1.114 1.372 -6.570 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -0.471 0.595 -6.337 1.00 0.00 H new ATOM 0 HG21 VAL A 32 0.497 -1.395 -4.187 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.531 -1.859 -5.563 1.00 0.00 H new ATOM 0 HG23 VAL A 32 1.014 -2.698 -5.284 1.00 0.00 H new ATOM 486 N TYR A 33 2.984 -2.836 -7.363 1.00 0.00 N ATOM 487 CA TYR A 33 3.566 -4.173 -7.389 1.00 0.00 C ATOM 488 C TYR A 33 4.124 -4.551 -6.020 1.00 0.00 C ATOM 489 O TYR A 33 5.125 -3.994 -5.570 1.00 0.00 O ATOM 490 CB TYR A 33 4.673 -4.250 -8.442 1.00 0.00 C ATOM 491 CG TYR A 33 4.165 -4.557 -9.833 1.00 0.00 C ATOM 492 CD1 TYR A 33 3.688 -5.821 -10.156 1.00 0.00 C ATOM 493 CD2 TYR A 33 4.162 -3.583 -10.823 1.00 0.00 C ATOM 494 CE1 TYR A 33 3.224 -6.106 -11.426 1.00 0.00 C ATOM 495 CE2 TYR A 33 3.698 -3.858 -12.095 1.00 0.00 C ATOM 496 CZ TYR A 33 3.231 -5.122 -12.392 1.00 0.00 C ATOM 497 OH TYR A 33 2.768 -5.401 -13.657 1.00 0.00 O ATOM 0 H TYR A 33 3.643 -2.093 -7.130 1.00 0.00 H new ATOM 0 HA TYR A 33 2.778 -4.880 -7.648 1.00 0.00 H new ATOM 0 HB2 TYR A 33 5.211 -3.302 -8.462 1.00 0.00 H new ATOM 0 HB3 TYR A 33 5.390 -5.017 -8.148 1.00 0.00 H new ATOM 0 HD1 TYR A 33 3.680 -6.594 -9.402 1.00 0.00 H new ATOM 0 HD2 TYR A 33 4.529 -2.593 -10.595 1.00 0.00 H new ATOM 0 HE1 TYR A 33 2.858 -7.094 -11.661 1.00 0.00 H new ATOM 0 HE2 TYR A 33 3.701 -3.088 -12.852 1.00 0.00 H new ATOM 0 HH TYR A 33 2.841 -4.599 -14.216 1.00 0.00 H new ATOM 507 N ILE A 34 3.468 -5.502 -5.364 1.00 0.00 N ATOM 508 CA ILE A 34 3.898 -5.957 -4.047 1.00 0.00 C ATOM 509 C ILE A 34 5.077 -6.918 -4.156 1.00 0.00 C ATOM 510 O ILE A 34 4.938 -8.033 -4.658 1.00 0.00 O ATOM 511 CB ILE A 34 2.752 -6.652 -3.289 1.00 0.00 C ATOM 512 CG1 ILE A 34 1.554 -5.709 -3.157 1.00 0.00 C ATOM 513 CG2 ILE A 34 3.226 -7.111 -1.918 1.00 0.00 C ATOM 514 CD1 ILE A 34 0.263 -6.418 -2.813 1.00 0.00 C ATOM 0 H ILE A 34 2.637 -5.972 -5.722 1.00 0.00 H new ATOM 0 HA ILE A 34 4.204 -5.071 -3.491 1.00 0.00 H new ATOM 0 HB ILE A 34 2.439 -7.529 -3.856 1.00 0.00 H new ATOM 0 HG12 ILE A 34 1.768 -4.968 -2.387 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.423 -5.167 -4.094 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.405 -7.600 -1.394 1.00 0.00 H new ATOM 0 HG22 ILE A 34 4.052 -7.813 -2.035 1.00 0.00 H new ATOM 0 HG23 ILE A 34 3.561 -6.249 -1.342 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.543 -5.689 -2.735 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.025 -7.140 -3.594 1.00 0.00 H new ATOM 0 HD13 ILE A 34 0.375 -6.937 -1.861 1.00 0.00 H new ATOM 526 N TYR A 35 6.237 -6.478 -3.681 1.00 0.00 N ATOM 527 CA TYR A 35 7.441 -7.299 -3.724 1.00 0.00 C ATOM 528 C TYR A 35 7.428 -8.346 -2.615 1.00 0.00 C ATOM 529 O TYR A 35 7.789 -9.503 -2.832 1.00 0.00 O ATOM 530 CB TYR A 35 8.687 -6.421 -3.596 1.00 0.00 C ATOM 531 CG TYR A 35 8.765 -5.325 -4.635 1.00 0.00 C ATOM 532 CD1 TYR A 35 8.122 -5.454 -5.859 1.00 0.00 C ATOM 533 CD2 TYR A 35 9.482 -4.160 -4.391 1.00 0.00 C ATOM 534 CE1 TYR A 35 8.191 -4.455 -6.811 1.00 0.00 C ATOM 535 CE2 TYR A 35 9.556 -3.155 -5.337 1.00 0.00 C ATOM 536 CZ TYR A 35 8.909 -3.308 -6.545 1.00 0.00 C ATOM 537 OH TYR A 35 8.979 -2.310 -7.491 1.00 0.00 O ATOM 0 H TYR A 35 6.369 -5.558 -3.262 1.00 0.00 H new ATOM 0 HA TYR A 35 7.464 -7.814 -4.684 1.00 0.00 H new ATOM 0 HB2 TYR A 35 8.704 -5.971 -2.603 1.00 0.00 H new ATOM 0 HB3 TYR A 35 9.574 -7.050 -3.676 1.00 0.00 H new ATOM 0 HD1 TYR A 35 7.558 -6.351 -6.070 1.00 0.00 H new ATOM 0 HD2 TYR A 35 9.990 -4.038 -3.446 1.00 0.00 H new ATOM 0 HE1 TYR A 35 7.685 -4.572 -7.758 1.00 0.00 H new ATOM 0 HE2 TYR A 35 10.117 -2.255 -5.131 1.00 0.00 H new ATOM 0 HH TYR A 35 9.723 -1.709 -7.278 1.00 0.00 H new ATOM 547 N LYS A 36 7.006 -7.933 -1.425 1.00 0.00 N ATOM 548 CA LYS A 36 6.942 -8.833 -0.280 1.00 0.00 C ATOM 549 C LYS A 36 5.760 -8.486 0.619 1.00 0.00 C ATOM 550 O LYS A 36 5.057 -7.503 0.384 1.00 0.00 O ATOM 551 CB LYS A 36 8.243 -8.765 0.522 1.00 0.00 C ATOM 552 CG LYS A 36 8.725 -7.348 0.782 1.00 0.00 C ATOM 553 CD LYS A 36 10.222 -7.306 1.036 1.00 0.00 C ATOM 554 CE LYS A 36 10.818 -5.966 0.633 1.00 0.00 C ATOM 555 NZ LYS A 36 11.006 -5.864 -0.841 1.00 0.00 N ATOM 0 H LYS A 36 6.703 -6.979 -1.228 1.00 0.00 H new ATOM 0 HA LYS A 36 6.806 -9.848 -0.655 1.00 0.00 H new ATOM 0 HB2 LYS A 36 8.098 -9.271 1.476 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.019 -9.311 -0.014 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.482 -6.718 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.197 -6.935 1.642 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.418 -7.490 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.710 -8.105 0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 36 10.166 -5.161 0.973 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.778 -5.830 1.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.924 -5.419 -1.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.982 -6.815 -1.261 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.244 -5.286 -1.249 1.00 0.00 H new ATOM 569 N GLN A 37 5.548 -9.298 1.650 1.00 0.00 N ATOM 570 CA GLN A 37 4.451 -9.075 2.584 1.00 0.00 C ATOM 571 C GLN A 37 4.978 -8.821 3.992 1.00 0.00 C ATOM 572 O GLN A 37 5.633 -9.679 4.584 1.00 0.00 O ATOM 573 CB GLN A 37 3.506 -10.279 2.590 1.00 0.00 C ATOM 574 CG GLN A 37 2.282 -10.086 3.471 1.00 0.00 C ATOM 575 CD GLN A 37 1.412 -11.326 3.540 1.00 0.00 C ATOM 576 OE1 GLN A 37 0.640 -11.608 2.624 1.00 0.00 O ATOM 577 NE2 GLN A 37 1.533 -12.074 4.631 1.00 0.00 N ATOM 0 H GLN A 37 6.121 -10.115 1.859 1.00 0.00 H new ATOM 0 HA GLN A 37 3.902 -8.192 2.257 1.00 0.00 H new ATOM 0 HB2 GLN A 37 3.181 -10.480 1.569 1.00 0.00 H new ATOM 0 HB3 GLN A 37 4.053 -11.158 2.930 1.00 0.00 H new ATOM 0 HG2 GLN A 37 2.602 -9.815 4.477 1.00 0.00 H new ATOM 0 HG3 GLN A 37 1.692 -9.253 3.089 1.00 0.00 H new ATOM 0 HE21 GLN A 37 2.186 -11.802 5.366 1.00 0.00 H new ATOM 0 HE22 GLN A 37 0.973 -12.920 4.734 1.00 0.00 H new ATOM 586 N ILE A 38 4.689 -7.637 4.522 1.00 0.00 N ATOM 587 CA ILE A 38 5.134 -7.271 5.861 1.00 0.00 C ATOM 588 C ILE A 38 4.358 -8.037 6.927 1.00 0.00 C ATOM 589 O ILE A 38 4.937 -8.790 7.710 1.00 0.00 O ATOM 590 CB ILE A 38 4.975 -5.760 6.113 1.00 0.00 C ATOM 591 CG1 ILE A 38 5.568 -4.961 4.950 1.00 0.00 C ATOM 592 CG2 ILE A 38 5.639 -5.369 7.424 1.00 0.00 C ATOM 593 CD1 ILE A 38 7.080 -4.984 4.911 1.00 0.00 C ATOM 0 H ILE A 38 4.149 -6.915 4.045 1.00 0.00 H new ATOM 0 HA ILE A 38 6.190 -7.533 5.925 1.00 0.00 H new ATOM 0 HB ILE A 38 3.912 -5.529 6.183 1.00 0.00 H new ATOM 0 HG12 ILE A 38 5.182 -5.360 4.012 1.00 0.00 H new ATOM 0 HG13 ILE A 38 5.230 -3.927 5.020 1.00 0.00 H new ATOM 0 HG21 ILE A 38 5.518 -4.298 7.588 1.00 0.00 H new ATOM 0 HG22 ILE A 38 5.175 -5.916 8.244 1.00 0.00 H new ATOM 0 HG23 ILE A 38 6.701 -5.612 7.381 1.00 0.00 H new ATOM 0 HD11 ILE A 38 7.431 -4.398 4.062 1.00 0.00 H new ATOM 0 HD12 ILE A 38 7.474 -4.558 5.834 1.00 0.00 H new ATOM 0 HD13 ILE A 38 7.426 -6.013 4.809 1.00 0.00 H new ATOM 605 N ASP A 39 3.044 -7.841 6.950 1.00 0.00 N ATOM 606 CA ASP A 39 2.187 -8.515 7.918 1.00 0.00 C ATOM 607 C ASP A 39 0.985 -9.153 7.228 1.00 0.00 C ATOM 608 O ASP A 39 0.811 -9.021 6.017 1.00 0.00 O ATOM 609 CB ASP A 39 1.714 -7.529 8.987 1.00 0.00 C ATOM 610 CG ASP A 39 1.457 -8.201 10.321 1.00 0.00 C ATOM 611 OD1 ASP A 39 2.423 -8.714 10.923 1.00 0.00 O ATOM 612 OD2 ASP A 39 0.289 -8.214 10.764 1.00 0.00 O ATOM 0 H ASP A 39 2.549 -7.221 6.309 1.00 0.00 H new ATOM 0 HA ASP A 39 2.770 -9.303 8.395 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.464 -6.749 9.115 1.00 0.00 H new ATOM 0 HB3 ASP A 39 0.801 -7.040 8.648 1.00 0.00 H new ATOM 617 N GLN A 40 0.161 -9.845 8.008 1.00 0.00 N ATOM 618 CA GLN A 40 -1.024 -10.504 7.471 1.00 0.00 C ATOM 619 C GLN A 40 -2.034 -9.480 6.964 1.00 0.00 C ATOM 620 O GLN A 40 -2.978 -9.824 6.254 1.00 0.00 O ATOM 621 CB GLN A 40 -1.669 -11.389 8.539 1.00 0.00 C ATOM 622 CG GLN A 40 -2.866 -12.178 8.033 1.00 0.00 C ATOM 623 CD GLN A 40 -3.355 -13.204 9.037 1.00 0.00 C ATOM 624 OE1 GLN A 40 -4.061 -12.871 9.989 1.00 0.00 O ATOM 625 NE2 GLN A 40 -2.981 -14.461 8.828 1.00 0.00 N ATOM 0 H GLN A 40 0.292 -9.964 9.013 1.00 0.00 H new ATOM 0 HA GLN A 40 -0.714 -11.127 6.632 1.00 0.00 H new ATOM 0 HB2 GLN A 40 -0.922 -12.084 8.923 1.00 0.00 H new ATOM 0 HB3 GLN A 40 -1.983 -10.765 9.375 1.00 0.00 H new ATOM 0 HG2 GLN A 40 -3.678 -11.489 7.798 1.00 0.00 H new ATOM 0 HG3 GLN A 40 -2.598 -12.683 7.105 1.00 0.00 H new ATOM 0 HE21 GLN A 40 -2.395 -14.692 8.026 1.00 0.00 H new ATOM 0 HE22 GLN A 40 -3.280 -15.195 9.470 1.00 0.00 H new ATOM 634 N ASN A 41 -1.829 -8.220 7.333 1.00 0.00 N ATOM 635 CA ASN A 41 -2.722 -7.146 6.916 1.00 0.00 C ATOM 636 C ASN A 41 -1.936 -5.989 6.308 1.00 0.00 C ATOM 637 O ASN A 41 -2.473 -4.901 6.101 1.00 0.00 O ATOM 638 CB ASN A 41 -3.545 -6.648 8.106 1.00 0.00 C ATOM 639 CG ASN A 41 -4.777 -7.497 8.354 1.00 0.00 C ATOM 640 OD1 ASN A 41 -4.746 -8.441 9.144 1.00 0.00 O ATOM 641 ND2 ASN A 41 -5.870 -7.166 7.676 1.00 0.00 N ATOM 0 H ASN A 41 -1.052 -7.918 7.920 1.00 0.00 H new ATOM 0 HA ASN A 41 -3.396 -7.543 6.157 1.00 0.00 H new ATOM 0 HB2 ASN A 41 -2.922 -6.647 9.000 1.00 0.00 H new ATOM 0 HB3 ASN A 41 -3.848 -5.616 7.928 1.00 0.00 H new ATOM 0 HD21 ASN A 41 -6.729 -7.702 7.800 1.00 0.00 H new ATOM 0 HD22 ASN A 41 -5.851 -6.376 7.031 1.00 0.00 H new ATOM 648 N TRP A 42 -0.661 -6.233 6.024 1.00 0.00 N ATOM 649 CA TRP A 42 0.200 -5.211 5.438 1.00 0.00 C ATOM 650 C TRP A 42 0.935 -5.753 4.218 1.00 0.00 C ATOM 651 O TRP A 42 1.032 -6.966 4.028 1.00 0.00 O ATOM 652 CB TRP A 42 1.206 -4.709 6.474 1.00 0.00 C ATOM 653 CG TRP A 42 0.603 -3.789 7.492 1.00 0.00 C ATOM 654 CD1 TRP A 42 0.012 -4.146 8.671 1.00 0.00 C ATOM 655 CD2 TRP A 42 0.529 -2.361 7.420 1.00 0.00 C ATOM 656 NE1 TRP A 42 -0.425 -3.025 9.336 1.00 0.00 N ATOM 657 CE2 TRP A 42 -0.118 -1.918 8.590 1.00 0.00 C ATOM 658 CE3 TRP A 42 0.949 -1.414 6.483 1.00 0.00 C ATOM 659 CZ2 TRP A 42 -0.355 -0.569 8.844 1.00 0.00 C ATOM 660 CZ3 TRP A 42 0.713 -0.076 6.736 1.00 0.00 C ATOM 661 CH2 TRP A 42 0.066 0.336 7.909 1.00 0.00 C ATOM 0 H TRP A 42 -0.201 -7.128 6.190 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.429 -4.380 5.120 1.00 0.00 H new ATOM 0 HB2 TRP A 42 1.648 -5.565 6.985 1.00 0.00 H new ATOM 0 HB3 TRP A 42 2.016 -4.191 5.961 1.00 0.00 H new ATOM 0 HD1 TRP A 42 -0.096 -5.160 9.028 1.00 0.00 H new ATOM 0 HE1 TRP A 42 -0.901 -3.019 10.238 1.00 0.00 H new ATOM 0 HE3 TRP A 42 1.449 -1.722 5.577 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 -0.853 -0.249 9.747 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.033 0.665 6.018 1.00 0.00 H new ATOM 0 HH2 TRP A 42 -0.104 1.389 8.078 1.00 0.00 H new ATOM 672 N TYR A 43 1.452 -4.849 3.394 1.00 0.00 N ATOM 673 CA TYR A 43 2.177 -5.237 2.190 1.00 0.00 C ATOM 674 C TYR A 43 3.290 -4.241 1.879 1.00 0.00 C ATOM 675 O TYR A 43 3.436 -3.225 2.559 1.00 0.00 O ATOM 676 CB TYR A 43 1.219 -5.336 1.002 1.00 0.00 C ATOM 677 CG TYR A 43 0.473 -6.650 0.933 1.00 0.00 C ATOM 678 CD1 TYR A 43 1.157 -7.856 0.851 1.00 0.00 C ATOM 679 CD2 TYR A 43 -0.915 -6.684 0.952 1.00 0.00 C ATOM 680 CE1 TYR A 43 0.480 -9.058 0.787 1.00 0.00 C ATOM 681 CE2 TYR A 43 -1.601 -7.882 0.891 1.00 0.00 C ATOM 682 CZ TYR A 43 -0.899 -9.066 0.807 1.00 0.00 C ATOM 683 OH TYR A 43 -1.578 -10.261 0.746 1.00 0.00 O ATOM 0 H TYR A 43 1.383 -3.842 3.538 1.00 0.00 H new ATOM 0 HA TYR A 43 2.628 -6.214 2.367 1.00 0.00 H new ATOM 0 HB2 TYR A 43 0.498 -4.521 1.059 1.00 0.00 H new ATOM 0 HB3 TYR A 43 1.783 -5.199 0.079 1.00 0.00 H new ATOM 0 HD1 TYR A 43 2.237 -7.854 0.837 1.00 0.00 H new ATOM 0 HD2 TYR A 43 -1.468 -5.758 1.016 1.00 0.00 H new ATOM 0 HE1 TYR A 43 1.027 -9.987 0.722 1.00 0.00 H new ATOM 0 HE2 TYR A 43 -2.681 -7.891 0.909 1.00 0.00 H new ATOM 0 HH TYR A 43 -1.100 -10.936 1.272 1.00 0.00 H new ATOM 693 N GLU A 44 4.072 -4.540 0.847 1.00 0.00 N ATOM 694 CA GLU A 44 5.172 -3.671 0.445 1.00 0.00 C ATOM 695 C GLU A 44 5.414 -3.759 -1.059 1.00 0.00 C ATOM 696 O GLU A 44 5.543 -4.849 -1.615 1.00 0.00 O ATOM 697 CB GLU A 44 6.449 -4.045 1.200 1.00 0.00 C ATOM 698 CG GLU A 44 7.711 -3.465 0.586 1.00 0.00 C ATOM 699 CD GLU A 44 8.816 -3.261 1.605 1.00 0.00 C ATOM 700 OE1 GLU A 44 8.971 -4.127 2.491 1.00 0.00 O ATOM 701 OE2 GLU A 44 9.524 -2.236 1.516 1.00 0.00 O ATOM 0 H GLU A 44 3.965 -5.377 0.274 1.00 0.00 H new ATOM 0 HA GLU A 44 4.899 -2.645 0.692 1.00 0.00 H new ATOM 0 HB2 GLU A 44 6.365 -3.701 2.231 1.00 0.00 H new ATOM 0 HB3 GLU A 44 6.537 -5.131 1.233 1.00 0.00 H new ATOM 0 HG2 GLU A 44 8.066 -4.130 -0.201 1.00 0.00 H new ATOM 0 HG3 GLU A 44 7.476 -2.511 0.115 1.00 0.00 H new ATOM 708 N GLY A 45 5.472 -2.603 -1.712 1.00 0.00 N ATOM 709 CA GLY A 45 5.698 -2.571 -3.146 1.00 0.00 C ATOM 710 C GLY A 45 6.368 -1.289 -3.599 1.00 0.00 C ATOM 711 O GLY A 45 7.194 -0.726 -2.882 1.00 0.00 O ATOM 0 H GLY A 45 5.367 -1.688 -1.274 1.00 0.00 H new ATOM 0 HA2 GLY A 45 6.317 -3.421 -3.432 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.745 -2.682 -3.663 1.00 0.00 H new ATOM 715 N GLU A 46 6.011 -0.827 -4.793 1.00 0.00 N ATOM 716 CA GLU A 46 6.587 0.396 -5.342 1.00 0.00 C ATOM 717 C GLU A 46 5.525 1.221 -6.063 1.00 0.00 C ATOM 718 O GLU A 46 4.580 0.675 -6.633 1.00 0.00 O ATOM 719 CB GLU A 46 7.729 0.062 -6.303 1.00 0.00 C ATOM 720 CG GLU A 46 8.374 1.286 -6.931 1.00 0.00 C ATOM 721 CD GLU A 46 9.499 0.929 -7.883 1.00 0.00 C ATOM 722 OE1 GLU A 46 10.200 -0.071 -7.624 1.00 0.00 O ATOM 723 OE2 GLU A 46 9.677 1.650 -8.887 1.00 0.00 O ATOM 0 H GLU A 46 5.327 -1.280 -5.398 1.00 0.00 H new ATOM 0 HA GLU A 46 6.980 0.986 -4.514 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.490 -0.504 -5.766 1.00 0.00 H new ATOM 0 HB3 GLU A 46 7.349 -0.584 -7.094 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.616 1.856 -7.468 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.761 1.933 -6.143 1.00 0.00 H new ATOM 730 N HIS A 47 5.688 2.540 -6.033 1.00 0.00 N ATOM 731 CA HIS A 47 4.743 3.442 -6.683 1.00 0.00 C ATOM 732 C HIS A 47 5.364 4.820 -6.891 1.00 0.00 C ATOM 733 O HIS A 47 5.867 5.434 -5.950 1.00 0.00 O ATOM 734 CB HIS A 47 3.467 3.565 -5.851 1.00 0.00 C ATOM 735 CG HIS A 47 2.384 4.347 -6.527 1.00 0.00 C ATOM 736 ND1 HIS A 47 2.045 5.634 -6.164 1.00 0.00 N ATOM 737 CD2 HIS A 47 1.562 4.019 -7.552 1.00 0.00 C ATOM 738 CE1 HIS A 47 1.061 6.062 -6.934 1.00 0.00 C ATOM 739 NE2 HIS A 47 0.750 5.101 -7.786 1.00 0.00 N ATOM 0 H HIS A 47 6.465 3.008 -5.566 1.00 0.00 H new ATOM 0 HA HIS A 47 4.492 3.024 -7.658 1.00 0.00 H new ATOM 0 HB2 HIS A 47 3.094 2.566 -5.623 1.00 0.00 H new ATOM 0 HB3 HIS A 47 3.708 4.040 -4.900 1.00 0.00 H new ATOM 0 HD2 HIS A 47 1.548 3.080 -8.086 1.00 0.00 H new ATOM 0 HE1 HIS A 47 0.591 7.032 -6.877 1.00 0.00 H new ATOM 0 HE2 HIS A 47 0.025 5.154 -8.501 1.00 0.00 H new ATOM 748 N HIS A 48 5.326 5.300 -8.130 1.00 0.00 N ATOM 749 CA HIS A 48 5.884 6.606 -8.462 1.00 0.00 C ATOM 750 C HIS A 48 7.340 6.704 -8.015 1.00 0.00 C ATOM 751 O HIS A 48 7.765 7.719 -7.466 1.00 0.00 O ATOM 752 CB HIS A 48 5.062 7.717 -7.807 1.00 0.00 C ATOM 753 CG HIS A 48 3.894 8.163 -8.632 1.00 0.00 C ATOM 754 ND1 HIS A 48 2.746 8.695 -8.084 1.00 0.00 N ATOM 755 CD2 HIS A 48 3.702 8.154 -9.972 1.00 0.00 C ATOM 756 CE1 HIS A 48 1.897 8.993 -9.052 1.00 0.00 C ATOM 757 NE2 HIS A 48 2.453 8.675 -10.207 1.00 0.00 N ATOM 0 H HIS A 48 4.915 4.804 -8.921 1.00 0.00 H new ATOM 0 HA HIS A 48 5.845 6.726 -9.545 1.00 0.00 H new ATOM 0 HB2 HIS A 48 4.701 7.368 -6.839 1.00 0.00 H new ATOM 0 HB3 HIS A 48 5.710 8.573 -7.616 1.00 0.00 H new ATOM 0 HD2 HIS A 48 4.400 7.803 -10.717 1.00 0.00 H new ATOM 0 HE1 HIS A 48 0.915 9.423 -8.921 1.00 0.00 H new ATOM 0 HE2 HIS A 48 2.024 8.797 -11.125 1.00 0.00 H new ATOM 766 N GLY A 49 8.100 5.639 -8.253 1.00 0.00 N ATOM 767 CA GLY A 49 9.499 5.625 -7.868 1.00 0.00 C ATOM 768 C GLY A 49 9.687 5.682 -6.365 1.00 0.00 C ATOM 769 O GLY A 49 10.667 6.245 -5.876 1.00 0.00 O ATOM 0 H GLY A 49 7.772 4.786 -8.706 1.00 0.00 H new ATOM 0 HA2 GLY A 49 9.970 4.722 -8.256 1.00 0.00 H new ATOM 0 HA3 GLY A 49 10.008 6.473 -8.327 1.00 0.00 H new ATOM 773 N ARG A 50 8.746 5.099 -5.630 1.00 0.00 N ATOM 774 CA ARG A 50 8.812 5.088 -4.174 1.00 0.00 C ATOM 775 C ARG A 50 8.494 3.700 -3.625 1.00 0.00 C ATOM 776 O ARG A 50 7.541 3.053 -4.059 1.00 0.00 O ATOM 777 CB ARG A 50 7.838 6.114 -3.591 1.00 0.00 C ATOM 778 CG ARG A 50 8.193 6.558 -2.181 1.00 0.00 C ATOM 779 CD ARG A 50 7.202 7.585 -1.655 1.00 0.00 C ATOM 780 NE ARG A 50 7.553 8.943 -2.060 1.00 0.00 N ATOM 781 CZ ARG A 50 8.636 9.581 -1.631 1.00 0.00 C ATOM 782 NH1 ARG A 50 9.469 8.988 -0.788 1.00 0.00 N ATOM 783 NH2 ARG A 50 8.887 10.817 -2.046 1.00 0.00 N ATOM 0 H ARG A 50 7.929 4.628 -6.019 1.00 0.00 H new ATOM 0 HA ARG A 50 9.828 5.352 -3.879 1.00 0.00 H new ATOM 0 HB2 ARG A 50 7.811 6.988 -4.242 1.00 0.00 H new ATOM 0 HB3 ARG A 50 6.835 5.688 -3.587 1.00 0.00 H new ATOM 0 HG2 ARG A 50 8.208 5.692 -1.519 1.00 0.00 H new ATOM 0 HG3 ARG A 50 9.197 6.982 -2.174 1.00 0.00 H new ATOM 0 HD2 ARG A 50 6.203 7.345 -2.020 1.00 0.00 H new ATOM 0 HD3 ARG A 50 7.166 7.529 -0.567 1.00 0.00 H new ATOM 0 HE ARG A 50 6.933 9.428 -2.708 1.00 0.00 H new ATOM 0 HH11 ARG A 50 9.279 8.039 -0.467 1.00 0.00 H new ATOM 0 HH12 ARG A 50 10.300 9.481 -0.461 1.00 0.00 H new ATOM 0 HH21 ARG A 50 8.248 11.277 -2.694 1.00 0.00 H new ATOM 0 HH22 ARG A 50 9.719 11.307 -1.716 1.00 0.00 H new ATOM 797 N VAL A 51 9.299 3.249 -2.669 1.00 0.00 N ATOM 798 CA VAL A 51 9.103 1.938 -2.060 1.00 0.00 C ATOM 799 C VAL A 51 8.735 2.066 -0.586 1.00 0.00 C ATOM 800 O VAL A 51 9.363 2.818 0.158 1.00 0.00 O ATOM 801 CB VAL A 51 10.366 1.066 -2.189 1.00 0.00 C ATOM 802 CG1 VAL A 51 10.162 -0.275 -1.499 1.00 0.00 C ATOM 803 CG2 VAL A 51 10.732 0.871 -3.652 1.00 0.00 C ATOM 0 H VAL A 51 10.093 3.771 -2.299 1.00 0.00 H new ATOM 0 HA VAL A 51 8.283 1.459 -2.595 1.00 0.00 H new ATOM 0 HB VAL A 51 11.192 1.579 -1.697 1.00 0.00 H new ATOM 0 HG11 VAL A 51 11.065 -0.877 -1.601 1.00 0.00 H new ATOM 0 HG12 VAL A 51 9.952 -0.112 -0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 51 9.323 -0.797 -1.960 1.00 0.00 H new ATOM 0 HG21 VAL A 51 11.627 0.253 -3.724 1.00 0.00 H new ATOM 0 HG22 VAL A 51 9.909 0.380 -4.171 1.00 0.00 H new ATOM 0 HG23 VAL A 51 10.923 1.841 -4.112 1.00 0.00 H new ATOM 813 N GLY A 52 7.712 1.325 -0.171 1.00 0.00 N ATOM 814 CA GLY A 52 7.278 1.369 1.213 1.00 0.00 C ATOM 815 C GLY A 52 6.311 0.252 1.553 1.00 0.00 C ATOM 816 O GLY A 52 6.303 -0.791 0.899 1.00 0.00 O ATOM 0 H GLY A 52 7.176 0.695 -0.768 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.148 1.303 1.866 1.00 0.00 H new ATOM 0 HA3 GLY A 52 6.803 2.330 1.411 1.00 0.00 H new ATOM 820 N ILE A 53 5.497 0.469 2.581 1.00 0.00 N ATOM 821 CA ILE A 53 4.523 -0.528 3.007 1.00 0.00 C ATOM 822 C ILE A 53 3.128 0.077 3.115 1.00 0.00 C ATOM 823 O ILE A 53 2.976 1.287 3.284 1.00 0.00 O ATOM 824 CB ILE A 53 4.908 -1.148 4.363 1.00 0.00 C ATOM 825 CG1 ILE A 53 4.581 -0.181 5.502 1.00 0.00 C ATOM 826 CG2 ILE A 53 6.385 -1.513 4.378 1.00 0.00 C ATOM 827 CD1 ILE A 53 4.800 -0.770 6.877 1.00 0.00 C ATOM 0 H ILE A 53 5.493 1.326 3.134 1.00 0.00 H new ATOM 0 HA ILE A 53 4.519 -1.310 2.247 1.00 0.00 H new ATOM 0 HB ILE A 53 4.327 -2.059 4.507 1.00 0.00 H new ATOM 0 HG12 ILE A 53 5.196 0.713 5.397 1.00 0.00 H new ATOM 0 HG13 ILE A 53 3.542 0.135 5.412 1.00 0.00 H new ATOM 0 HG21 ILE A 53 6.642 -1.950 5.343 1.00 0.00 H new ATOM 0 HG22 ILE A 53 6.590 -2.234 3.587 1.00 0.00 H new ATOM 0 HG23 ILE A 53 6.983 -0.616 4.215 1.00 0.00 H new ATOM 0 HD11 ILE A 53 4.548 -0.028 7.635 1.00 0.00 H new ATOM 0 HD12 ILE A 53 4.165 -1.647 7.002 1.00 0.00 H new ATOM 0 HD13 ILE A 53 5.845 -1.060 6.986 1.00 0.00 H new ATOM 839 N PHE A 54 2.111 -0.773 3.019 1.00 0.00 N ATOM 840 CA PHE A 54 0.727 -0.322 3.107 1.00 0.00 C ATOM 841 C PHE A 54 -0.194 -1.470 3.511 1.00 0.00 C ATOM 842 O PHE A 54 0.092 -2.643 3.271 1.00 0.00 O ATOM 843 CB PHE A 54 0.273 0.264 1.768 1.00 0.00 C ATOM 844 CG PHE A 54 0.732 -0.531 0.579 1.00 0.00 C ATOM 845 CD1 PHE A 54 1.977 -0.302 0.016 1.00 0.00 C ATOM 846 CD2 PHE A 54 -0.081 -1.506 0.025 1.00 0.00 C ATOM 847 CE1 PHE A 54 2.402 -1.031 -1.079 1.00 0.00 C ATOM 848 CE2 PHE A 54 0.338 -2.239 -1.069 1.00 0.00 C ATOM 849 CZ PHE A 54 1.582 -2.001 -1.621 1.00 0.00 C ATOM 0 H PHE A 54 2.219 -1.778 2.880 1.00 0.00 H new ATOM 0 HA PHE A 54 0.671 0.452 3.872 1.00 0.00 H new ATOM 0 HB2 PHE A 54 -0.815 0.324 1.757 1.00 0.00 H new ATOM 0 HB3 PHE A 54 0.649 1.283 1.680 1.00 0.00 H new ATOM 0 HD1 PHE A 54 2.623 0.454 0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 54 -1.054 -1.696 0.453 1.00 0.00 H new ATOM 0 HE1 PHE A 54 3.374 -0.842 -1.510 1.00 0.00 H new ATOM 0 HE2 PHE A 54 -0.306 -2.996 -1.492 1.00 0.00 H new ATOM 0 HZ PHE A 54 1.913 -2.573 -2.475 1.00 0.00 H new ATOM 859 N PRO A 55 -1.328 -1.125 4.140 1.00 0.00 N ATOM 860 CA PRO A 55 -2.314 -2.111 4.591 1.00 0.00 C ATOM 861 C PRO A 55 -3.045 -2.773 3.428 1.00 0.00 C ATOM 862 O PRO A 55 -3.319 -2.136 2.411 1.00 0.00 O ATOM 863 CB PRO A 55 -3.287 -1.280 5.431 1.00 0.00 C ATOM 864 CG PRO A 55 -3.165 0.104 4.894 1.00 0.00 C ATOM 865 CD PRO A 55 -1.734 0.254 4.458 1.00 0.00 C ATOM 0 HA PRO A 55 -1.850 -2.931 5.138 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.307 -1.652 5.338 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.029 -1.318 6.489 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -3.846 0.259 4.057 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -3.421 0.842 5.655 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -1.645 0.909 3.591 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -1.116 0.683 5.247 1.00 0.00 H new ATOM 873 N ARG A 56 -3.360 -4.055 3.586 1.00 0.00 N ATOM 874 CA ARG A 56 -4.059 -4.803 2.548 1.00 0.00 C ATOM 875 C ARG A 56 -5.501 -4.322 2.409 1.00 0.00 C ATOM 876 O ARG A 56 -5.995 -4.121 1.299 1.00 0.00 O ATOM 877 CB ARG A 56 -4.038 -6.299 2.866 1.00 0.00 C ATOM 878 CG ARG A 56 -5.192 -7.070 2.246 1.00 0.00 C ATOM 879 CD ARG A 56 -5.256 -6.862 0.741 1.00 0.00 C ATOM 880 NE ARG A 56 -6.613 -7.015 0.225 1.00 0.00 N ATOM 881 CZ ARG A 56 -7.234 -8.186 0.126 1.00 0.00 C ATOM 882 NH1 ARG A 56 -6.623 -9.298 0.508 1.00 0.00 N ATOM 883 NH2 ARG A 56 -8.470 -8.244 -0.354 1.00 0.00 N ATOM 0 H ARG A 56 -3.142 -4.597 4.422 1.00 0.00 H new ATOM 0 HA ARG A 56 -3.544 -4.632 1.603 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.098 -6.723 2.514 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.063 -6.432 3.948 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -5.080 -8.132 2.463 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -6.130 -6.750 2.699 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.885 -5.867 0.497 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.598 -7.577 0.248 1.00 0.00 H new ATOM 0 HE ARG A 56 -7.112 -6.178 -0.076 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.674 -9.257 0.879 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -7.102 -10.195 0.431 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -8.944 -7.390 -0.647 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -8.946 -9.143 -0.430 1.00 0.00 H new ATOM 897 N THR A 57 -6.171 -4.140 3.542 1.00 0.00 N ATOM 898 CA THR A 57 -7.555 -3.685 3.547 1.00 0.00 C ATOM 899 C THR A 57 -7.733 -2.456 2.663 1.00 0.00 C ATOM 900 O THR A 57 -8.846 -2.137 2.244 1.00 0.00 O ATOM 901 CB THR A 57 -8.032 -3.351 4.973 1.00 0.00 C ATOM 902 OG1 THR A 57 -9.061 -2.356 4.926 1.00 0.00 O ATOM 903 CG2 THR A 57 -6.876 -2.851 5.827 1.00 0.00 C ATOM 0 H THR A 57 -5.777 -4.301 4.469 1.00 0.00 H new ATOM 0 HA THR A 57 -8.158 -4.503 3.153 1.00 0.00 H new ATOM 0 HB THR A 57 -8.428 -4.262 5.422 1.00 0.00 H new ATOM 0 HG1 THR A 57 -9.390 -2.269 4.007 1.00 0.00 H new ATOM 0 HG21 THR A 57 -7.237 -2.621 6.830 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.107 -3.621 5.886 1.00 0.00 H new ATOM 0 HG23 THR A 57 -6.455 -1.951 5.378 1.00 0.00 H new ATOM 911 N TYR A 58 -6.630 -1.770 2.383 1.00 0.00 N ATOM 912 CA TYR A 58 -6.665 -0.574 1.550 1.00 0.00 C ATOM 913 C TYR A 58 -6.557 -0.937 0.072 1.00 0.00 C ATOM 914 O TYR A 58 -7.097 -0.243 -0.790 1.00 0.00 O ATOM 915 CB TYR A 58 -5.531 0.376 1.938 1.00 0.00 C ATOM 916 CG TYR A 58 -5.909 1.360 3.022 1.00 0.00 C ATOM 917 CD1 TYR A 58 -6.104 0.938 4.332 1.00 0.00 C ATOM 918 CD2 TYR A 58 -6.072 2.710 2.737 1.00 0.00 C ATOM 919 CE1 TYR A 58 -6.450 1.833 5.326 1.00 0.00 C ATOM 920 CE2 TYR A 58 -6.416 3.612 3.725 1.00 0.00 C ATOM 921 CZ TYR A 58 -6.604 3.168 5.018 1.00 0.00 C ATOM 922 OH TYR A 58 -6.949 4.063 6.005 1.00 0.00 O ATOM 0 H TYR A 58 -5.701 -2.022 2.721 1.00 0.00 H new ATOM 0 HA TYR A 58 -7.620 -0.075 1.714 1.00 0.00 H new ATOM 0 HB2 TYR A 58 -4.676 -0.211 2.274 1.00 0.00 H new ATOM 0 HB3 TYR A 58 -5.212 0.928 1.054 1.00 0.00 H new ATOM 0 HD1 TYR A 58 -5.983 -0.107 4.577 1.00 0.00 H new ATOM 0 HD2 TYR A 58 -5.927 3.060 1.726 1.00 0.00 H new ATOM 0 HE1 TYR A 58 -6.599 1.489 6.339 1.00 0.00 H new ATOM 0 HE2 TYR A 58 -6.537 4.658 3.487 1.00 0.00 H new ATOM 0 HH TYR A 58 -7.016 4.963 5.622 1.00 0.00 H new ATOM 932 N ILE A 59 -5.856 -2.029 -0.213 1.00 0.00 N ATOM 933 CA ILE A 59 -5.678 -2.486 -1.585 1.00 0.00 C ATOM 934 C ILE A 59 -6.414 -3.799 -1.827 1.00 0.00 C ATOM 935 O ILE A 59 -6.924 -4.417 -0.893 1.00 0.00 O ATOM 936 CB ILE A 59 -4.188 -2.675 -1.927 1.00 0.00 C ATOM 937 CG1 ILE A 59 -3.597 -3.824 -1.108 1.00 0.00 C ATOM 938 CG2 ILE A 59 -3.420 -1.386 -1.675 1.00 0.00 C ATOM 939 CD1 ILE A 59 -3.741 -5.176 -1.771 1.00 0.00 C ATOM 0 H ILE A 59 -5.402 -2.614 0.489 1.00 0.00 H new ATOM 0 HA ILE A 59 -6.095 -1.714 -2.231 1.00 0.00 H new ATOM 0 HB ILE A 59 -4.101 -2.926 -2.984 1.00 0.00 H new ATOM 0 HG12 ILE A 59 -2.540 -3.626 -0.930 1.00 0.00 H new ATOM 0 HG13 ILE A 59 -4.084 -3.853 -0.133 1.00 0.00 H new ATOM 0 HG21 ILE A 59 -2.369 -1.535 -1.921 1.00 0.00 H new ATOM 0 HG22 ILE A 59 -3.829 -0.591 -2.298 1.00 0.00 H new ATOM 0 HG23 ILE A 59 -3.511 -1.108 -0.625 1.00 0.00 H new ATOM 0 HD11 ILE A 59 -3.300 -5.943 -1.134 1.00 0.00 H new ATOM 0 HD12 ILE A 59 -4.798 -5.395 -1.924 1.00 0.00 H new ATOM 0 HD13 ILE A 59 -3.229 -5.166 -2.733 1.00 0.00 H new ATOM 951 N GLU A 60 -6.464 -4.220 -3.088 1.00 0.00 N ATOM 952 CA GLU A 60 -7.137 -5.461 -3.452 1.00 0.00 C ATOM 953 C GLU A 60 -6.288 -6.275 -4.424 1.00 0.00 C ATOM 954 O GLU A 60 -5.990 -5.827 -5.532 1.00 0.00 O ATOM 955 CB GLU A 60 -8.502 -5.163 -4.075 1.00 0.00 C ATOM 956 CG GLU A 60 -8.418 -4.616 -5.491 1.00 0.00 C ATOM 957 CD GLU A 60 -9.689 -3.907 -5.918 1.00 0.00 C ATOM 958 OE1 GLU A 60 -9.877 -2.736 -5.526 1.00 0.00 O ATOM 959 OE2 GLU A 60 -10.495 -4.524 -6.646 1.00 0.00 O ATOM 0 H GLU A 60 -6.047 -3.720 -3.873 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.281 -6.047 -2.544 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.096 -6.077 -4.082 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -9.029 -4.445 -3.448 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -7.579 -3.923 -5.560 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.213 -5.434 -6.181 1.00 0.00 H new ATOM 966 N LEU A 61 -5.902 -7.474 -4.002 1.00 0.00 N ATOM 967 CA LEU A 61 -5.087 -8.352 -4.834 1.00 0.00 C ATOM 968 C LEU A 61 -5.788 -8.658 -6.153 1.00 0.00 C ATOM 969 O LEU A 61 -6.778 -9.391 -6.187 1.00 0.00 O ATOM 970 CB LEU A 61 -4.783 -9.654 -4.091 1.00 0.00 C ATOM 971 CG LEU A 61 -3.528 -9.652 -3.218 1.00 0.00 C ATOM 972 CD1 LEU A 61 -3.516 -10.862 -2.297 1.00 0.00 C ATOM 973 CD2 LEU A 61 -2.276 -9.626 -4.083 1.00 0.00 C ATOM 0 H LEU A 61 -6.140 -7.860 -3.089 1.00 0.00 H new ATOM 0 HA LEU A 61 -4.151 -7.838 -5.052 1.00 0.00 H new ATOM 0 HB2 LEU A 61 -5.639 -9.898 -3.461 1.00 0.00 H new ATOM 0 HB3 LEU A 61 -4.689 -10.454 -4.825 1.00 0.00 H new ATOM 0 HG LEU A 61 -3.539 -8.753 -2.602 1.00 0.00 H new ATOM 0 HD11 LEU A 61 -2.615 -10.843 -1.683 1.00 0.00 H new ATOM 0 HD12 LEU A 61 -4.395 -10.837 -1.652 1.00 0.00 H new ATOM 0 HD13 LEU A 61 -3.529 -11.774 -2.894 1.00 0.00 H new ATOM 0 HD21 LEU A 61 -1.393 -9.625 -3.445 1.00 0.00 H new ATOM 0 HD22 LEU A 61 -2.259 -10.507 -4.725 1.00 0.00 H new ATOM 0 HD23 LEU A 61 -2.279 -8.728 -4.700 1.00 0.00 H new ATOM 985 N LEU A 62 -5.269 -8.094 -7.238 1.00 0.00 N ATOM 986 CA LEU A 62 -5.844 -8.307 -8.562 1.00 0.00 C ATOM 987 C LEU A 62 -5.425 -9.661 -9.125 1.00 0.00 C ATOM 988 O LEU A 62 -4.380 -10.200 -8.760 1.00 0.00 O ATOM 989 CB LEU A 62 -5.413 -7.190 -9.513 1.00 0.00 C ATOM 990 CG LEU A 62 -5.721 -5.764 -9.057 1.00 0.00 C ATOM 991 CD1 LEU A 62 -4.857 -4.764 -9.810 1.00 0.00 C ATOM 992 CD2 LEU A 62 -7.197 -5.448 -9.250 1.00 0.00 C ATOM 0 H LEU A 62 -4.451 -7.485 -7.227 1.00 0.00 H new ATOM 0 HA LEU A 62 -6.930 -8.294 -8.466 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.339 -7.274 -9.676 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.896 -7.354 -10.476 1.00 0.00 H new ATOM 0 HG LEU A 62 -5.490 -5.686 -7.995 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -5.090 -3.754 -9.472 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -3.805 -4.976 -9.620 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -5.056 -4.844 -10.879 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -7.397 -4.429 -8.920 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -7.455 -5.545 -10.305 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -7.798 -6.144 -8.664 1.00 0.00 H new