USER MOD reduce.3.24.130724 H: found=0, std=0, add=599, rem=0, adj=16 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 39 HIS : no HE2:sc= -0.47 K(o=-2.2,f=-5.6!) USER MOD Set 1.2: A 63 HIS : no HE2:sc= -1.75 K(o=-2.2,f=-5.9!) USER MOD Set 2.1: A 49 GLN : amide:sc= 0.211 K(o=0.67,f=-3.1!) USER MOD Set 2.2: A 57 ASN : amide:sc= 0.458 K(o=0.67,f=-3.4) USER MOD Set 3.1: A 26 HIS : no HD1:sc= -0.154 X(o=-1.6,f=-1.5) USER MOD Set 3.2: A 55 THR OG1 : rot -34:sc= -1.42 USER MOD Set 4.1: A 17 HIS : no HE2:sc= -2.46 K(o=-2.5,f=-1.8!) USER MOD Set 4.2: A 20 SER OG : rot -160:sc= -0.0734 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.124 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -3.25 K(o=-3.2,f=-4.7!) USER MOD Single : A 16 ASN : amide:sc= -0.828 K(o=-0.83,f=-3!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 87:sc= 0.00591 USER MOD Single : A 27 HIS : no HD1:sc= -0.339 X(o=-0.34,f=-0.12) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 92:sc= 0.696 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0.16 USER MOD Single : A 65 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 SER OG : rot 89:sc= 1 USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -42:sc= 0.0112 USER MOD Single : A 80 HIS : no HD1:sc= -0.572 K(o=-0.57,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 65 N LYS A 5 -14.789 -1.251 0.797 1.00 1.40 N ATOM 66 CA LYS A 5 -13.991 -0.357 -0.012 1.00 0.87 C ATOM 67 C LYS A 5 -13.898 -0.876 -1.428 1.00 0.97 C ATOM 68 O LYS A 5 -14.503 -0.267 -2.295 1.00 1.90 O ATOM 69 CB LYS A 5 -12.655 -0.157 0.666 1.00 1.12 C ATOM 70 CG LYS A 5 -12.808 0.814 1.849 1.00 2.20 C ATOM 71 CD LYS A 5 -12.787 2.260 1.350 1.00 2.31 C ATOM 72 CE LYS A 5 -12.318 3.215 2.447 1.00 3.74 C ATOM 73 NZ LYS A 5 -13.124 4.452 2.469 1.00 4.08 N ATOM 0 HA LYS A 5 -14.457 0.625 -0.096 1.00 0.87 H new ATOM 0 HB2 LYS A 5 -12.269 -1.114 1.017 1.00 1.12 H new ATOM 0 HB3 LYS A 5 -11.931 0.236 -0.047 1.00 1.12 H new ATOM 0 HG2 LYS A 5 -13.743 0.616 2.373 1.00 2.20 H new ATOM 0 HG3 LYS A 5 -12.001 0.657 2.565 1.00 2.20 H new ATOM 0 HD2 LYS A 5 -12.126 2.340 0.487 1.00 2.31 H new ATOM 0 HD3 LYS A 5 -13.784 2.547 1.016 1.00 2.31 H new ATOM 0 HE2 LYS A 5 -12.384 2.719 3.415 1.00 3.74 H new ATOM 0 HE3 LYS A 5 -11.269 3.466 2.289 1.00 3.74 H new ATOM 0 HZ1 LYS A 5 -12.779 5.078 3.225 1.00 4.08 H new ATOM 0 HZ2 LYS A 5 -13.040 4.937 1.553 1.00 4.08 H new ATOM 0 HZ3 LYS A 5 -14.121 4.214 2.645 1.00 4.08 H new ATOM 87 N TYR A 6 -13.202 -2.006 -1.608 1.00 0.91 N ATOM 88 CA TYR A 6 -13.078 -2.773 -2.837 1.00 0.78 C ATOM 89 C TYR A 6 -12.821 -1.861 -4.038 1.00 0.64 C ATOM 90 O TYR A 6 -13.747 -1.298 -4.606 1.00 0.78 O ATOM 91 CB TYR A 6 -14.324 -3.643 -3.032 1.00 0.92 C ATOM 92 CG TYR A 6 -14.465 -4.882 -2.154 1.00 1.05 C ATOM 93 CD1 TYR A 6 -14.358 -4.816 -0.751 1.00 2.62 C ATOM 94 CD2 TYR A 6 -14.772 -6.117 -2.750 1.00 1.54 C ATOM 95 CE1 TYR A 6 -14.583 -5.954 0.045 1.00 2.85 C ATOM 96 CE2 TYR A 6 -14.989 -7.264 -1.969 1.00 1.68 C ATOM 97 CZ TYR A 6 -14.914 -7.185 -0.564 1.00 1.66 C ATOM 98 OH TYR A 6 -15.205 -8.281 0.193 1.00 2.05 O ATOM 0 H TYR A 6 -12.678 -2.430 -0.842 1.00 0.91 H new ATOM 0 HA TYR A 6 -12.213 -3.431 -2.758 1.00 0.78 H new ATOM 0 HB2 TYR A 6 -15.200 -3.015 -2.871 1.00 0.92 H new ATOM 0 HB3 TYR A 6 -14.350 -3.964 -4.073 1.00 0.92 H new ATOM 0 HD1 TYR A 6 -14.100 -3.879 -0.280 1.00 2.62 H new ATOM 0 HD2 TYR A 6 -14.842 -6.185 -3.826 1.00 1.54 H new ATOM 0 HE1 TYR A 6 -14.503 -5.887 1.120 1.00 2.85 H new ATOM 0 HE2 TYR A 6 -15.213 -8.207 -2.445 1.00 1.68 H new ATOM 0 HH TYR A 6 -15.411 -9.039 -0.394 1.00 2.05 H new ATOM 108 N TYR A 7 -11.565 -1.708 -4.457 1.00 0.42 N ATOM 109 CA TYR A 7 -11.202 -0.794 -5.501 1.00 0.36 C ATOM 110 C TYR A 7 -10.622 -1.591 -6.658 1.00 0.40 C ATOM 111 O TYR A 7 -10.070 -2.676 -6.471 1.00 0.47 O ATOM 112 CB TYR A 7 -10.192 0.165 -4.889 1.00 0.36 C ATOM 113 CG TYR A 7 -10.812 1.294 -4.086 1.00 0.42 C ATOM 114 CD1 TYR A 7 -11.758 2.161 -4.665 1.00 2.02 C ATOM 115 CD2 TYR A 7 -10.434 1.479 -2.748 1.00 1.74 C ATOM 116 CE1 TYR A 7 -12.304 3.224 -3.922 1.00 2.12 C ATOM 117 CE2 TYR A 7 -10.970 2.541 -2.002 1.00 1.72 C ATOM 118 CZ TYR A 7 -11.904 3.423 -2.583 1.00 0.68 C ATOM 119 OH TYR A 7 -12.361 4.485 -1.859 1.00 0.85 O ATOM 0 H TYR A 7 -10.777 -2.226 -4.069 1.00 0.42 H new ATOM 0 HA TYR A 7 -12.046 -0.228 -5.894 1.00 0.36 H new ATOM 0 HB2 TYR A 7 -9.519 -0.398 -4.243 1.00 0.36 H new ATOM 0 HB3 TYR A 7 -9.585 0.593 -5.687 1.00 0.36 H new ATOM 0 HD1 TYR A 7 -12.067 2.009 -5.688 1.00 2.02 H new ATOM 0 HD2 TYR A 7 -9.728 0.802 -2.290 1.00 1.74 H new ATOM 0 HE1 TYR A 7 -13.027 3.886 -4.375 1.00 2.12 H new ATOM 0 HE2 TYR A 7 -10.665 2.683 -0.976 1.00 1.72 H new ATOM 0 HH TYR A 7 -11.978 4.456 -0.958 1.00 0.85 H new ATOM 129 N THR A 8 -10.768 -1.056 -7.863 1.00 0.42 N ATOM 130 CA THR A 8 -10.271 -1.694 -9.066 1.00 0.50 C ATOM 131 C THR A 8 -8.815 -1.292 -9.215 1.00 0.52 C ATOM 132 O THR A 8 -8.419 -0.243 -8.706 1.00 0.55 O ATOM 133 CB THR A 8 -11.067 -1.185 -10.273 1.00 0.60 C ATOM 134 OG1 THR A 8 -10.900 0.212 -10.369 1.00 0.82 O ATOM 135 CG2 THR A 8 -12.561 -1.499 -10.154 1.00 0.67 C ATOM 0 H THR A 8 -11.236 -0.165 -8.030 1.00 0.42 H new ATOM 0 HA THR A 8 -10.372 -2.778 -9.008 1.00 0.50 H new ATOM 0 HB THR A 8 -10.690 -1.691 -11.162 1.00 0.60 H new ATOM 0 HG1 THR A 8 -11.403 0.549 -11.139 1.00 0.82 H new ATOM 0 HG21 THR A 8 -13.084 -1.119 -11.032 1.00 0.67 H new ATOM 0 HG22 THR A 8 -12.702 -2.578 -10.086 1.00 0.67 H new ATOM 0 HG23 THR A 8 -12.963 -1.024 -9.259 1.00 0.67 H new ATOM 143 N LEU A 9 -8.031 -2.057 -9.980 1.00 0.54 N ATOM 144 CA LEU A 9 -6.631 -1.723 -10.212 1.00 0.56 C ATOM 145 C LEU A 9 -6.511 -0.302 -10.754 1.00 0.53 C ATOM 146 O LEU A 9 -5.571 0.399 -10.398 1.00 0.52 O ATOM 147 CB LEU A 9 -5.939 -2.693 -11.179 1.00 0.64 C ATOM 148 CG LEU A 9 -6.021 -4.182 -10.824 1.00 0.68 C ATOM 149 CD1 LEU A 9 -5.809 -4.432 -9.329 1.00 0.87 C ATOM 150 CD2 LEU A 9 -7.349 -4.771 -11.292 1.00 0.87 C ATOM 0 H LEU A 9 -8.345 -2.908 -10.446 1.00 0.54 H new ATOM 0 HA LEU A 9 -6.129 -1.805 -9.248 1.00 0.56 H new ATOM 0 HB2 LEU A 9 -6.371 -2.554 -12.170 1.00 0.64 H new ATOM 0 HB3 LEU A 9 -4.887 -2.415 -11.247 1.00 0.64 H new ATOM 0 HG LEU A 9 -5.210 -4.687 -11.349 1.00 0.68 H new ATOM 0 HD11 LEU A 9 -5.876 -5.501 -9.126 1.00 0.87 H new ATOM 0 HD12 LEU A 9 -4.825 -4.068 -9.035 1.00 0.87 H new ATOM 0 HD13 LEU A 9 -6.575 -3.906 -8.760 1.00 0.87 H new ATOM 0 HD21 LEU A 9 -7.390 -5.829 -11.032 1.00 0.87 H new ATOM 0 HD22 LEU A 9 -8.171 -4.246 -10.806 1.00 0.87 H new ATOM 0 HD23 LEU A 9 -7.436 -4.660 -12.373 1.00 0.87 H new ATOM 162 N GLU A 10 -7.464 0.132 -11.584 1.00 0.59 N ATOM 163 CA GLU A 10 -7.472 1.488 -12.111 1.00 0.62 C ATOM 164 C GLU A 10 -7.554 2.508 -10.979 1.00 0.58 C ATOM 165 O GLU A 10 -6.815 3.489 -10.999 1.00 0.63 O ATOM 166 CB GLU A 10 -8.640 1.702 -13.089 1.00 0.73 C ATOM 167 CG GLU A 10 -8.147 2.003 -14.511 1.00 1.16 C ATOM 168 CD GLU A 10 -7.969 0.721 -15.321 1.00 2.13 C ATOM 169 OE1 GLU A 10 -9.013 0.148 -15.706 1.00 2.77 O ATOM 170 OE2 GLU A 10 -6.799 0.331 -15.531 1.00 3.49 O ATOM 0 H GLU A 10 -8.242 -0.445 -11.903 1.00 0.59 H new ATOM 0 HA GLU A 10 -6.537 1.632 -12.653 1.00 0.62 H new ATOM 0 HB2 GLU A 10 -9.269 0.812 -13.104 1.00 0.73 H new ATOM 0 HB3 GLU A 10 -9.261 2.526 -12.738 1.00 0.73 H new ATOM 0 HG2 GLU A 10 -8.859 2.657 -15.014 1.00 1.16 H new ATOM 0 HG3 GLU A 10 -7.200 2.540 -14.463 1.00 1.16 H new ATOM 177 N GLU A 11 -8.425 2.298 -9.986 1.00 0.55 N ATOM 178 CA GLU A 11 -8.537 3.214 -8.873 1.00 0.52 C ATOM 179 C GLU A 11 -7.211 3.277 -8.134 1.00 0.43 C ATOM 180 O GLU A 11 -6.709 4.367 -7.886 1.00 0.42 O ATOM 181 CB GLU A 11 -9.673 2.789 -7.944 1.00 0.59 C ATOM 182 CG GLU A 11 -11.061 3.049 -8.539 1.00 1.54 C ATOM 183 CD GLU A 11 -11.300 4.524 -8.891 1.00 1.45 C ATOM 184 OE1 GLU A 11 -11.691 5.272 -7.969 1.00 1.54 O ATOM 185 OE2 GLU A 11 -11.091 4.890 -10.075 1.00 2.61 O ATOM 0 H GLU A 11 -9.057 1.499 -9.941 1.00 0.55 H new ATOM 0 HA GLU A 11 -8.774 4.211 -9.245 1.00 0.52 H new ATOM 0 HB2 GLU A 11 -9.573 1.727 -7.719 1.00 0.59 H new ATOM 0 HB3 GLU A 11 -9.582 3.325 -6.999 1.00 0.59 H new ATOM 0 HG2 GLU A 11 -11.184 2.443 -9.437 1.00 1.54 H new ATOM 0 HG3 GLU A 11 -11.821 2.724 -7.828 1.00 1.54 H new ATOM 192 N ILE A 12 -6.578 2.141 -7.829 1.00 0.40 N ATOM 193 CA ILE A 12 -5.307 2.217 -7.121 1.00 0.37 C ATOM 194 C ILE A 12 -4.256 2.935 -7.980 1.00 0.34 C ATOM 195 O ILE A 12 -3.448 3.698 -7.456 1.00 0.36 O ATOM 196 CB ILE A 12 -4.852 0.823 -6.645 1.00 0.50 C ATOM 197 CG1 ILE A 12 -5.976 0.211 -5.790 1.00 0.46 C ATOM 198 CG2 ILE A 12 -3.559 0.951 -5.816 1.00 0.68 C ATOM 199 CD1 ILE A 12 -6.627 -0.998 -6.452 1.00 0.62 C ATOM 0 H ILE A 12 -6.908 1.202 -8.050 1.00 0.40 H new ATOM 0 HA ILE A 12 -5.438 2.815 -6.219 1.00 0.37 H new ATOM 0 HB ILE A 12 -4.649 0.180 -7.501 1.00 0.50 H new ATOM 0 HG12 ILE A 12 -5.571 -0.084 -4.822 1.00 0.46 H new ATOM 0 HG13 ILE A 12 -6.736 0.969 -5.600 1.00 0.46 H new ATOM 0 HG21 ILE A 12 -3.242 -0.037 -5.482 1.00 0.68 H new ATOM 0 HG22 ILE A 12 -2.776 1.395 -6.430 1.00 0.68 H new ATOM 0 HG23 ILE A 12 -3.744 1.585 -4.949 1.00 0.68 H new ATOM 0 HD11 ILE A 12 -7.412 -1.388 -5.805 1.00 0.62 H new ATOM 0 HD12 ILE A 12 -7.059 -0.701 -7.408 1.00 0.62 H new ATOM 0 HD13 ILE A 12 -5.876 -1.770 -6.618 1.00 0.62 H new ATOM 211 N LYS A 13 -4.318 2.762 -9.302 1.00 0.35 N ATOM 212 CA LYS A 13 -3.422 3.383 -10.274 1.00 0.42 C ATOM 213 C LYS A 13 -3.802 4.838 -10.573 1.00 0.49 C ATOM 214 O LYS A 13 -3.146 5.483 -11.390 1.00 0.82 O ATOM 215 CB LYS A 13 -3.411 2.506 -11.540 1.00 0.59 C ATOM 216 CG LYS A 13 -2.571 1.244 -11.279 1.00 0.93 C ATOM 217 CD LYS A 13 -3.039 -0.013 -12.028 1.00 0.97 C ATOM 218 CE LYS A 13 -1.855 -0.753 -12.654 1.00 1.75 C ATOM 219 NZ LYS A 13 -1.499 -0.189 -13.973 1.00 2.21 N ATOM 0 H LYS A 13 -5.019 2.164 -9.739 1.00 0.35 H new ATOM 0 HA LYS A 13 -2.415 3.437 -9.860 1.00 0.42 H new ATOM 0 HB2 LYS A 13 -4.429 2.229 -11.813 1.00 0.59 H new ATOM 0 HB3 LYS A 13 -2.997 3.065 -12.379 1.00 0.59 H new ATOM 0 HG2 LYS A 13 -1.537 1.450 -11.556 1.00 0.93 H new ATOM 0 HG3 LYS A 13 -2.579 1.035 -10.209 1.00 0.93 H new ATOM 0 HD2 LYS A 13 -3.564 -0.676 -11.340 1.00 0.97 H new ATOM 0 HD3 LYS A 13 -3.750 0.267 -12.806 1.00 0.97 H new ATOM 0 HE2 LYS A 13 -0.994 -0.694 -11.988 1.00 1.75 H new ATOM 0 HE3 LYS A 13 -2.101 -1.809 -12.763 1.00 1.75 H new ATOM 0 HZ1 LYS A 13 -0.693 -0.714 -14.369 1.00 2.21 H new ATOM 0 HZ2 LYS A 13 -2.313 -0.268 -14.616 1.00 2.21 H new ATOM 0 HZ3 LYS A 13 -1.240 0.812 -13.864 1.00 2.21 H new ATOM 233 N LYS A 14 -4.839 5.376 -9.925 1.00 0.44 N ATOM 234 CA LYS A 14 -5.241 6.776 -10.032 1.00 0.53 C ATOM 235 C LYS A 14 -4.806 7.592 -8.827 1.00 0.57 C ATOM 236 O LYS A 14 -4.857 8.816 -8.910 1.00 0.94 O ATOM 237 CB LYS A 14 -6.765 6.865 -10.146 1.00 0.60 C ATOM 238 CG LYS A 14 -7.226 6.650 -11.586 1.00 1.49 C ATOM 239 CD LYS A 14 -8.709 6.292 -11.558 1.00 2.07 C ATOM 240 CE LYS A 14 -9.237 6.062 -12.969 1.00 3.45 C ATOM 241 NZ LYS A 14 -10.493 6.803 -13.184 1.00 3.76 N ATOM 0 H LYS A 14 -5.434 4.835 -9.298 1.00 0.44 H new ATOM 0 HA LYS A 14 -4.755 7.183 -10.919 1.00 0.53 H new ATOM 0 HB2 LYS A 14 -7.225 6.118 -9.499 1.00 0.60 H new ATOM 0 HB3 LYS A 14 -7.102 7.841 -9.796 1.00 0.60 H new ATOM 0 HG2 LYS A 14 -7.063 7.551 -12.177 1.00 1.49 H new ATOM 0 HG3 LYS A 14 -6.650 5.852 -12.055 1.00 1.49 H new ATOM 0 HD2 LYS A 14 -8.860 5.395 -10.958 1.00 2.07 H new ATOM 0 HD3 LYS A 14 -9.272 7.094 -11.080 1.00 2.07 H new ATOM 0 HE2 LYS A 14 -8.492 6.381 -13.698 1.00 3.45 H new ATOM 0 HE3 LYS A 14 -9.405 4.997 -13.130 1.00 3.45 H new ATOM 0 HZ1 LYS A 14 -10.835 6.633 -14.151 1.00 3.76 H new ATOM 0 HZ2 LYS A 14 -11.208 6.480 -12.501 1.00 3.76 H new ATOM 0 HZ3 LYS A 14 -10.323 7.820 -13.051 1.00 3.76 H new ATOM 255 N HIS A 15 -4.412 6.962 -7.717 1.00 0.49 N ATOM 256 CA HIS A 15 -3.857 7.707 -6.598 1.00 0.63 C ATOM 257 C HIS A 15 -2.394 7.994 -6.929 1.00 1.08 C ATOM 258 O HIS A 15 -2.115 8.642 -7.932 1.00 2.73 O ATOM 259 CB HIS A 15 -4.110 6.960 -5.282 1.00 0.82 C ATOM 260 CG HIS A 15 -5.580 6.968 -4.960 1.00 0.83 C ATOM 261 ND1 HIS A 15 -6.292 7.999 -4.384 1.00 1.18 N ATOM 262 CD2 HIS A 15 -6.476 6.008 -5.329 1.00 0.76 C ATOM 263 CE1 HIS A 15 -7.589 7.646 -4.395 1.00 1.24 C ATOM 264 NE2 HIS A 15 -7.752 6.457 -4.985 1.00 0.95 N ATOM 0 H HIS A 15 -4.468 5.953 -7.575 1.00 0.49 H new ATOM 0 HA HIS A 15 -4.345 8.670 -6.446 1.00 0.63 H new ATOM 0 HB2 HIS A 15 -3.753 5.933 -5.362 1.00 0.82 H new ATOM 0 HB3 HIS A 15 -3.550 7.430 -4.474 1.00 0.82 H new ATOM 0 HD2 HIS A 15 -6.240 5.067 -5.803 1.00 0.76 H new ATOM 0 HE1 HIS A 15 -8.390 8.242 -3.983 1.00 1.24 H new ATOM 0 HE2 HIS A 15 -8.635 5.974 -5.151 1.00 0.95 H new ATOM 272 N ASN A 16 -1.451 7.502 -6.127 1.00 0.76 N ATOM 273 CA ASN A 16 -0.016 7.706 -6.306 1.00 0.74 C ATOM 274 C ASN A 16 0.331 9.130 -6.768 1.00 0.85 C ATOM 275 O ASN A 16 1.066 9.302 -7.743 1.00 1.40 O ATOM 276 CB ASN A 16 0.547 6.593 -7.209 1.00 0.89 C ATOM 277 CG ASN A 16 -0.238 6.387 -8.502 1.00 1.29 C ATOM 278 OD1 ASN A 16 -1.011 5.445 -8.620 1.00 3.02 O ATOM 279 ND2 ASN A 16 -0.090 7.264 -9.479 1.00 1.66 N ATOM 0 H ASN A 16 -1.672 6.933 -5.310 1.00 0.76 H new ATOM 0 HA ASN A 16 0.479 7.625 -5.338 1.00 0.74 H new ATOM 0 HB2 ASN A 16 1.582 6.829 -7.458 1.00 0.89 H new ATOM 0 HB3 ASN A 16 0.559 5.657 -6.650 1.00 0.89 H new ATOM 0 HD21 ASN A 16 -0.623 7.160 -10.343 1.00 1.66 H new ATOM 0 HD22 ASN A 16 0.557 8.045 -9.370 1.00 1.66 H new ATOM 286 N HIS A 17 -0.183 10.154 -6.070 1.00 0.66 N ATOM 287 CA HIS A 17 -0.025 11.555 -6.435 1.00 1.01 C ATOM 288 C HIS A 17 0.249 12.385 -5.180 1.00 1.29 C ATOM 289 O HIS A 17 -0.665 12.661 -4.409 1.00 2.60 O ATOM 290 CB HIS A 17 -1.252 12.062 -7.223 1.00 1.26 C ATOM 291 CG HIS A 17 -2.608 11.968 -6.548 1.00 1.66 C ATOM 292 ND1 HIS A 17 -3.077 12.744 -5.512 1.00 3.43 N ATOM 293 CD2 HIS A 17 -3.634 11.150 -6.925 1.00 1.68 C ATOM 294 CE1 HIS A 17 -4.342 12.376 -5.253 1.00 4.53 C ATOM 295 NE2 HIS A 17 -4.722 11.391 -6.080 1.00 3.43 N ATOM 0 H HIS A 17 -0.730 10.020 -5.220 1.00 0.66 H new ATOM 0 HA HIS A 17 0.833 11.663 -7.099 1.00 1.01 H new ATOM 0 HB2 HIS A 17 -1.077 13.106 -7.482 1.00 1.26 H new ATOM 0 HB3 HIS A 17 -1.303 11.506 -8.159 1.00 1.26 H new ATOM 0 HD1 HIS A 17 -2.554 13.472 -5.026 1.00 3.43 H new ATOM 0 HD2 HIS A 17 -3.610 10.438 -7.737 1.00 1.68 H new ATOM 0 HE1 HIS A 17 -4.966 12.812 -4.487 1.00 4.53 H new ATOM 303 N SER A 18 1.497 12.806 -4.961 1.00 1.42 N ATOM 304 CA SER A 18 1.896 13.620 -3.814 1.00 1.58 C ATOM 305 C SER A 18 1.542 12.990 -2.461 1.00 1.73 C ATOM 306 O SER A 18 2.405 12.388 -1.829 1.00 3.01 O ATOM 307 CB SER A 18 1.335 15.039 -3.966 1.00 1.81 C ATOM 308 OG SER A 18 2.038 15.703 -4.993 1.00 3.20 O ATOM 0 H SER A 18 2.271 12.586 -5.588 1.00 1.42 H new ATOM 0 HA SER A 18 2.985 13.673 -3.812 1.00 1.58 H new ATOM 0 HB2 SER A 18 0.272 15.000 -4.202 1.00 1.81 H new ATOM 0 HB3 SER A 18 1.434 15.585 -3.028 1.00 1.81 H new ATOM 0 HG SER A 18 1.684 16.611 -5.098 1.00 3.20 H new ATOM 314 N LYS A 19 0.305 13.153 -1.985 1.00 1.42 N ATOM 315 CA LYS A 19 -0.140 12.545 -0.742 1.00 2.19 C ATOM 316 C LYS A 19 -0.656 11.144 -1.047 1.00 2.42 C ATOM 317 O LYS A 19 -0.006 10.184 -0.653 1.00 4.23 O ATOM 318 CB LYS A 19 -1.182 13.429 -0.026 1.00 2.73 C ATOM 319 CG LYS A 19 -0.686 13.838 1.369 1.00 4.23 C ATOM 320 CD LYS A 19 0.242 15.053 1.301 1.00 5.13 C ATOM 321 CE LYS A 19 0.925 15.295 2.656 1.00 6.83 C ATOM 322 NZ LYS A 19 2.335 14.834 2.681 1.00 8.49 N ATOM 0 H LYS A 19 -0.410 13.710 -2.454 1.00 1.42 H new ATOM 0 HA LYS A 19 0.694 12.460 -0.045 1.00 2.19 H new ATOM 0 HB2 LYS A 19 -1.380 14.320 -0.622 1.00 2.73 H new ATOM 0 HB3 LYS A 19 -2.124 12.889 0.062 1.00 2.73 H new ATOM 0 HG2 LYS A 19 -1.540 14.066 2.007 1.00 4.23 H new ATOM 0 HG3 LYS A 19 -0.159 13.002 1.828 1.00 4.23 H new ATOM 0 HD2 LYS A 19 0.997 14.897 0.531 1.00 5.13 H new ATOM 0 HD3 LYS A 19 -0.328 15.936 1.013 1.00 5.13 H new ATOM 0 HE2 LYS A 19 0.892 16.359 2.889 1.00 6.83 H new ATOM 0 HE3 LYS A 19 0.365 14.780 3.437 1.00 6.83 H new ATOM 0 HZ1 LYS A 19 2.745 15.022 3.618 1.00 8.49 H new ATOM 0 HZ2 LYS A 19 2.370 13.813 2.486 1.00 8.49 H new ATOM 0 HZ3 LYS A 19 2.880 15.343 1.956 1.00 8.49 H new ATOM 336 N SER A 20 -1.813 11.046 -1.713 1.00 0.93 N ATOM 337 CA SER A 20 -2.508 9.816 -2.058 1.00 0.97 C ATOM 338 C SER A 20 -1.553 8.775 -2.619 1.00 0.99 C ATOM 339 O SER A 20 -1.313 8.738 -3.815 1.00 1.75 O ATOM 340 CB SER A 20 -3.619 10.129 -3.047 1.00 1.31 C ATOM 341 OG SER A 20 -4.440 11.148 -2.507 1.00 1.93 O ATOM 0 H SER A 20 -2.311 11.874 -2.041 1.00 0.93 H new ATOM 0 HA SER A 20 -2.942 9.392 -1.153 1.00 0.97 H new ATOM 0 HB2 SER A 20 -3.197 10.450 -3.999 1.00 1.31 H new ATOM 0 HB3 SER A 20 -4.210 9.235 -3.246 1.00 1.31 H new ATOM 0 HG SER A 20 -5.310 11.140 -2.958 1.00 1.93 H new ATOM 347 N THR A 21 -1.025 7.918 -1.767 1.00 0.50 N ATOM 348 CA THR A 21 -0.041 6.918 -2.061 1.00 0.47 C ATOM 349 C THR A 21 -0.643 5.618 -1.573 1.00 0.37 C ATOM 350 O THR A 21 -0.443 5.184 -0.442 1.00 0.44 O ATOM 351 CB THR A 21 1.264 7.336 -1.390 1.00 0.53 C ATOM 352 OG1 THR A 21 1.895 8.250 -2.264 1.00 1.04 O ATOM 353 CG2 THR A 21 2.199 6.164 -1.159 1.00 0.39 C ATOM 0 H THR A 21 -1.298 7.909 -0.784 1.00 0.50 H new ATOM 0 HA THR A 21 0.208 6.795 -3.115 1.00 0.47 H new ATOM 0 HB THR A 21 1.040 7.767 -0.414 1.00 0.53 H new ATOM 0 HG1 THR A 21 1.564 9.155 -2.086 1.00 1.04 H new ATOM 0 HG21 THR A 21 3.112 6.516 -0.679 1.00 0.39 H new ATOM 0 HG22 THR A 21 1.711 5.431 -0.517 1.00 0.39 H new ATOM 0 HG23 THR A 21 2.446 5.702 -2.115 1.00 0.39 H new ATOM 361 N TRP A 22 -1.463 5.031 -2.436 1.00 0.29 N ATOM 362 CA TRP A 22 -1.908 3.675 -2.226 1.00 0.29 C ATOM 363 C TRP A 22 -0.855 2.750 -2.785 1.00 0.29 C ATOM 364 O TRP A 22 0.097 3.207 -3.409 1.00 0.32 O ATOM 365 CB TRP A 22 -3.255 3.466 -2.907 1.00 0.35 C ATOM 366 CG TRP A 22 -4.381 4.207 -2.272 1.00 0.29 C ATOM 367 CD1 TRP A 22 -4.301 5.051 -1.220 1.00 0.32 C ATOM 368 CD2 TRP A 22 -5.787 4.144 -2.618 1.00 0.30 C ATOM 369 NE1 TRP A 22 -5.552 5.537 -0.912 1.00 0.34 N ATOM 370 CE2 TRP A 22 -6.505 5.042 -1.776 1.00 0.36 C ATOM 371 CE3 TRP A 22 -6.517 3.399 -3.562 1.00 0.35 C ATOM 372 CZ2 TRP A 22 -7.884 5.240 -1.911 1.00 0.48 C ATOM 373 CZ3 TRP A 22 -7.900 3.587 -3.709 1.00 0.45 C ATOM 374 CH2 TRP A 22 -8.575 4.519 -2.899 1.00 0.51 C ATOM 0 H TRP A 22 -1.826 5.475 -3.279 1.00 0.29 H new ATOM 0 HA TRP A 22 -2.043 3.466 -1.165 1.00 0.29 H new ATOM 0 HB2 TRP A 22 -3.174 3.774 -3.950 1.00 0.35 H new ATOM 0 HB3 TRP A 22 -3.489 2.401 -2.906 1.00 0.35 H new ATOM 0 HD1 TRP A 22 -3.391 5.307 -0.698 1.00 0.32 H new ATOM 0 HE1 TRP A 22 -5.748 6.180 -0.144 1.00 0.34 H new ATOM 0 HE3 TRP A 22 -6.008 2.675 -4.180 1.00 0.35 H new ATOM 0 HZ2 TRP A 22 -8.406 5.933 -1.268 1.00 0.48 H new ATOM 0 HZ3 TRP A 22 -8.447 3.016 -4.445 1.00 0.45 H new ATOM 0 HH2 TRP A 22 -9.634 4.681 -3.038 1.00 0.51 H new ATOM 385 N LEU A 23 -1.027 1.457 -2.568 1.00 0.31 N ATOM 386 CA LEU A 23 -0.181 0.395 -3.077 1.00 0.33 C ATOM 387 C LEU A 23 -0.861 -0.920 -2.767 1.00 0.39 C ATOM 388 O LEU A 23 -1.825 -0.954 -2.009 1.00 0.46 O ATOM 389 CB LEU A 23 1.253 0.514 -2.532 1.00 0.34 C ATOM 390 CG LEU A 23 1.389 0.844 -1.033 1.00 0.42 C ATOM 391 CD1 LEU A 23 1.270 -0.397 -0.164 1.00 0.55 C ATOM 392 CD2 LEU A 23 2.749 1.520 -0.779 1.00 0.56 C ATOM 0 H LEU A 23 -1.800 1.104 -2.004 1.00 0.31 H new ATOM 0 HA LEU A 23 -0.061 0.466 -4.158 1.00 0.33 H new ATOM 0 HB2 LEU A 23 1.771 -0.426 -2.724 1.00 0.34 H new ATOM 0 HB3 LEU A 23 1.772 1.286 -3.101 1.00 0.34 H new ATOM 0 HG LEU A 23 0.574 1.517 -0.765 1.00 0.42 H new ATOM 0 HD11 LEU A 23 1.372 -0.118 0.885 1.00 0.55 H new ATOM 0 HD12 LEU A 23 0.296 -0.861 -0.323 1.00 0.55 H new ATOM 0 HD13 LEU A 23 2.056 -1.104 -0.429 1.00 0.55 H new ATOM 0 HD21 LEU A 23 2.847 1.754 0.281 1.00 0.56 H new ATOM 0 HD22 LEU A 23 3.552 0.846 -1.077 1.00 0.56 H new ATOM 0 HD23 LEU A 23 2.813 2.439 -1.361 1.00 0.56 H new ATOM 404 N ILE A 24 -0.393 -2.002 -3.364 1.00 0.38 N ATOM 405 CA ILE A 24 -0.963 -3.308 -3.146 1.00 0.43 C ATOM 406 C ILE A 24 0.048 -4.006 -2.250 1.00 0.49 C ATOM 407 O ILE A 24 1.226 -4.106 -2.603 1.00 0.68 O ATOM 408 CB ILE A 24 -1.166 -4.021 -4.498 1.00 0.51 C ATOM 409 CG1 ILE A 24 -2.016 -3.168 -5.457 1.00 0.51 C ATOM 410 CG2 ILE A 24 -1.798 -5.407 -4.304 1.00 0.64 C ATOM 411 CD1 ILE A 24 -3.211 -2.492 -4.782 1.00 2.06 C ATOM 0 H ILE A 24 0.394 -1.994 -4.013 1.00 0.38 H new ATOM 0 HA ILE A 24 -1.948 -3.292 -2.680 1.00 0.43 H new ATOM 0 HB ILE A 24 -0.182 -4.156 -4.948 1.00 0.51 H new ATOM 0 HG12 ILE A 24 -1.383 -2.403 -5.907 1.00 0.51 H new ATOM 0 HG13 ILE A 24 -2.378 -3.800 -6.268 1.00 0.51 H new ATOM 0 HG21 ILE A 24 -1.929 -5.886 -5.274 1.00 0.64 H new ATOM 0 HG22 ILE A 24 -1.146 -6.020 -3.682 1.00 0.64 H new ATOM 0 HG23 ILE A 24 -2.768 -5.300 -3.818 1.00 0.64 H new ATOM 0 HD11 ILE A 24 -3.763 -1.909 -5.519 1.00 2.06 H new ATOM 0 HD12 ILE A 24 -3.866 -3.252 -4.356 1.00 2.06 H new ATOM 0 HD13 ILE A 24 -2.856 -1.833 -3.989 1.00 2.06 H new ATOM 423 N LEU A 25 -0.396 -4.433 -1.070 1.00 0.57 N ATOM 424 CA LEU A 25 0.379 -5.300 -0.211 1.00 0.63 C ATOM 425 C LEU A 25 -0.436 -6.568 -0.022 1.00 0.74 C ATOM 426 O LEU A 25 -1.329 -6.613 0.817 1.00 1.24 O ATOM 427 CB LEU A 25 0.723 -4.628 1.118 1.00 0.70 C ATOM 428 CG LEU A 25 1.777 -3.542 0.940 1.00 0.72 C ATOM 429 CD1 LEU A 25 1.803 -2.659 2.170 1.00 0.96 C ATOM 430 CD2 LEU A 25 3.160 -4.124 0.726 1.00 0.76 C ATOM 0 H LEU A 25 -1.308 -4.182 -0.689 1.00 0.57 H new ATOM 0 HA LEU A 25 1.342 -5.533 -0.665 1.00 0.63 H new ATOM 0 HB2 LEU A 25 -0.178 -4.194 1.551 1.00 0.70 H new ATOM 0 HB3 LEU A 25 1.086 -5.377 1.822 1.00 0.70 H new ATOM 0 HG LEU A 25 1.510 -2.965 0.055 1.00 0.72 H new ATOM 0 HD11 LEU A 25 2.557 -1.882 2.044 1.00 0.96 H new ATOM 0 HD12 LEU A 25 0.825 -2.198 2.307 1.00 0.96 H new ATOM 0 HD13 LEU A 25 2.046 -3.261 3.045 1.00 0.96 H new ATOM 0 HD21 LEU A 25 3.880 -3.315 0.604 1.00 0.76 H new ATOM 0 HD22 LEU A 25 3.437 -4.730 1.589 1.00 0.76 H new ATOM 0 HD23 LEU A 25 3.158 -4.747 -0.169 1.00 0.76 H new ATOM 442 N HIS A 26 -0.141 -7.591 -0.820 1.00 0.53 N ATOM 443 CA HIS A 26 -0.688 -8.933 -0.690 1.00 0.61 C ATOM 444 C HIS A 26 -2.160 -8.978 -1.094 1.00 0.71 C ATOM 445 O HIS A 26 -3.037 -9.109 -0.245 1.00 1.30 O ATOM 446 CB HIS A 26 -0.472 -9.489 0.730 1.00 0.70 C ATOM 447 CG HIS A 26 0.910 -9.248 1.280 1.00 1.09 C ATOM 448 ND1 HIS A 26 2.067 -9.886 0.891 1.00 1.94 N ATOM 449 CD2 HIS A 26 1.241 -8.336 2.246 1.00 1.35 C ATOM 450 CE1 HIS A 26 3.071 -9.378 1.626 1.00 2.44 C ATOM 451 NE2 HIS A 26 2.624 -8.414 2.447 1.00 2.06 N ATOM 0 H HIS A 26 0.509 -7.502 -1.601 1.00 0.53 H new ATOM 0 HA HIS A 26 -0.144 -9.579 -1.380 1.00 0.61 H new ATOM 0 HB2 HIS A 26 -1.203 -9.037 1.401 1.00 0.70 H new ATOM 0 HB3 HIS A 26 -0.667 -10.561 0.723 1.00 0.70 H new ATOM 0 HD2 HIS A 26 0.558 -7.676 2.760 1.00 1.35 H new ATOM 0 HE1 HIS A 26 4.100 -9.702 1.565 1.00 2.44 H new ATOM 0 HE2 HIS A 26 3.181 -7.851 3.089 1.00 2.06 H new ATOM 459 N HIS A 27 -2.431 -8.972 -2.405 1.00 0.61 N ATOM 460 CA HIS A 27 -3.771 -8.898 -2.990 1.00 0.68 C ATOM 461 C HIS A 27 -4.786 -8.102 -2.144 1.00 0.65 C ATOM 462 O HIS A 27 -5.943 -8.495 -1.997 1.00 0.76 O ATOM 463 CB HIS A 27 -4.263 -10.323 -3.331 1.00 0.85 C ATOM 464 CG HIS A 27 -3.918 -11.404 -2.333 1.00 1.39 C ATOM 465 ND1 HIS A 27 -4.761 -11.959 -1.394 1.00 2.36 N ATOM 466 CD2 HIS A 27 -2.710 -12.042 -2.236 1.00 2.47 C ATOM 467 CE1 HIS A 27 -4.062 -12.909 -0.741 1.00 2.88 C ATOM 468 NE2 HIS A 27 -2.823 -13.017 -1.243 1.00 2.87 N ATOM 0 H HIS A 27 -1.696 -9.020 -3.110 1.00 0.61 H new ATOM 0 HA HIS A 27 -3.694 -8.320 -3.911 1.00 0.68 H new ATOM 0 HB2 HIS A 27 -5.347 -10.294 -3.443 1.00 0.85 H new ATOM 0 HB3 HIS A 27 -3.850 -10.606 -4.299 1.00 0.85 H new ATOM 0 HD2 HIS A 27 -1.828 -11.829 -2.822 1.00 2.47 H new ATOM 0 HE1 HIS A 27 -4.447 -13.502 0.075 1.00 2.88 H new ATOM 0 HE2 HIS A 27 -2.104 -13.681 -0.956 1.00 2.87 H new ATOM 476 N LYS A 28 -4.358 -6.943 -1.630 1.00 0.59 N ATOM 477 CA LYS A 28 -5.153 -6.010 -0.838 1.00 0.55 C ATOM 478 C LYS A 28 -4.668 -4.601 -1.134 1.00 0.46 C ATOM 479 O LYS A 28 -3.498 -4.424 -1.466 1.00 0.51 O ATOM 480 CB LYS A 28 -4.940 -6.302 0.650 1.00 0.64 C ATOM 481 CG LYS A 28 -5.965 -7.303 1.189 1.00 0.92 C ATOM 482 CD LYS A 28 -5.318 -8.332 2.118 1.00 1.11 C ATOM 483 CE LYS A 28 -6.338 -9.427 2.409 1.00 1.73 C ATOM 484 NZ LYS A 28 -5.705 -10.565 3.103 1.00 2.40 N ATOM 0 H LYS A 28 -3.400 -6.619 -1.764 1.00 0.59 H new ATOM 0 HA LYS A 28 -6.210 -6.113 -1.085 1.00 0.55 H new ATOM 0 HB2 LYS A 28 -3.935 -6.695 0.802 1.00 0.64 H new ATOM 0 HB3 LYS A 28 -5.008 -5.373 1.216 1.00 0.64 H new ATOM 0 HG2 LYS A 28 -6.747 -6.768 1.727 1.00 0.92 H new ATOM 0 HG3 LYS A 28 -6.445 -7.816 0.356 1.00 0.92 H new ATOM 0 HD2 LYS A 28 -4.428 -8.756 1.653 1.00 1.11 H new ATOM 0 HD3 LYS A 28 -4.997 -7.857 3.045 1.00 1.11 H new ATOM 0 HE2 LYS A 28 -7.144 -9.025 3.022 1.00 1.73 H new ATOM 0 HE3 LYS A 28 -6.787 -9.769 1.476 1.00 1.73 H new ATOM 0 HZ1 LYS A 28 -6.419 -11.298 3.291 1.00 2.40 H new ATOM 0 HZ2 LYS A 28 -4.951 -10.961 2.505 1.00 2.40 H new ATOM 0 HZ3 LYS A 28 -5.298 -10.240 4.003 1.00 2.40 H new ATOM 498 N VAL A 29 -5.532 -3.601 -0.974 1.00 0.52 N ATOM 499 CA VAL A 29 -5.234 -2.223 -1.263 1.00 0.45 C ATOM 500 C VAL A 29 -4.905 -1.571 0.068 1.00 0.47 C ATOM 501 O VAL A 29 -5.640 -1.697 1.048 1.00 0.60 O ATOM 502 CB VAL A 29 -6.497 -1.621 -1.866 1.00 0.37 C ATOM 503 CG1 VAL A 29 -6.525 -0.108 -1.941 1.00 0.60 C ATOM 504 CG2 VAL A 29 -6.852 -2.205 -3.220 1.00 0.59 C ATOM 0 H VAL A 29 -6.481 -3.744 -0.630 1.00 0.52 H new ATOM 0 HA VAL A 29 -4.403 -2.088 -1.955 1.00 0.45 H new ATOM 0 HB VAL A 29 -7.260 -1.910 -1.143 1.00 0.37 H new ATOM 0 HG11 VAL A 29 -7.466 0.217 -2.385 1.00 0.60 H new ATOM 0 HG12 VAL A 29 -6.435 0.308 -0.937 1.00 0.60 H new ATOM 0 HG13 VAL A 29 -5.694 0.241 -2.554 1.00 0.60 H new ATOM 0 HG21 VAL A 29 -7.761 -1.733 -3.593 1.00 0.59 H new ATOM 0 HG22 VAL A 29 -6.036 -2.024 -3.920 1.00 0.59 H new ATOM 0 HG23 VAL A 29 -7.015 -3.278 -3.122 1.00 0.59 H new ATOM 514 N TYR A 30 -3.805 -0.840 0.079 1.00 0.46 N ATOM 515 CA TYR A 30 -3.229 -0.195 1.218 1.00 0.50 C ATOM 516 C TYR A 30 -3.079 1.279 0.888 1.00 0.45 C ATOM 517 O TYR A 30 -3.016 1.646 -0.284 1.00 0.51 O ATOM 518 CB TYR A 30 -1.888 -0.871 1.463 1.00 0.66 C ATOM 519 CG TYR A 30 -1.977 -2.095 2.339 1.00 0.53 C ATOM 520 CD1 TYR A 30 -2.457 -3.317 1.831 1.00 2.02 C ATOM 521 CD2 TYR A 30 -1.544 -2.011 3.669 1.00 1.68 C ATOM 522 CE1 TYR A 30 -2.469 -4.461 2.651 1.00 1.92 C ATOM 523 CE2 TYR A 30 -1.597 -3.142 4.493 1.00 1.79 C ATOM 524 CZ TYR A 30 -2.055 -4.375 3.995 1.00 0.56 C ATOM 525 OH TYR A 30 -2.112 -5.467 4.809 1.00 0.70 O ATOM 0 H TYR A 30 -3.264 -0.678 -0.770 1.00 0.46 H new ATOM 0 HA TYR A 30 -3.838 -0.275 2.118 1.00 0.50 H new ATOM 0 HB2 TYR A 30 -1.452 -1.152 0.504 1.00 0.66 H new ATOM 0 HB3 TYR A 30 -1.209 -0.154 1.924 1.00 0.66 H new ATOM 0 HD1 TYR A 30 -2.815 -3.377 0.814 1.00 2.02 H new ATOM 0 HD2 TYR A 30 -1.170 -1.075 4.058 1.00 1.68 H new ATOM 0 HE1 TYR A 30 -2.797 -5.408 2.248 1.00 1.92 H new ATOM 0 HE2 TYR A 30 -1.282 -3.067 5.523 1.00 1.79 H new ATOM 0 HH TYR A 30 -1.787 -5.227 5.702 1.00 0.70 H new ATOM 535 N ASP A 31 -2.992 2.106 1.924 1.00 0.47 N ATOM 536 CA ASP A 31 -2.865 3.544 1.849 1.00 0.41 C ATOM 537 C ASP A 31 -1.877 3.969 2.904 1.00 0.42 C ATOM 538 O ASP A 31 -2.065 3.688 4.087 1.00 0.73 O ATOM 539 CB ASP A 31 -4.198 4.225 2.131 1.00 0.47 C ATOM 540 CG ASP A 31 -4.141 5.718 1.886 1.00 0.49 C ATOM 541 OD1 ASP A 31 -3.020 6.204 1.652 1.00 1.68 O ATOM 542 OD2 ASP A 31 -5.209 6.362 1.807 1.00 1.55 O ATOM 0 H ASP A 31 -3.010 1.767 2.886 1.00 0.47 H new ATOM 0 HA ASP A 31 -2.537 3.827 0.849 1.00 0.41 H new ATOM 0 HB2 ASP A 31 -4.970 3.784 1.500 1.00 0.47 H new ATOM 0 HB3 ASP A 31 -4.487 4.039 3.165 1.00 0.47 H new ATOM 547 N LEU A 32 -0.803 4.610 2.463 1.00 0.27 N ATOM 548 CA LEU A 32 0.245 5.073 3.335 1.00 0.35 C ATOM 549 C LEU A 32 0.472 6.565 3.115 1.00 0.31 C ATOM 550 O LEU A 32 1.515 7.078 3.479 1.00 0.38 O ATOM 551 CB LEU A 32 1.524 4.237 3.172 1.00 0.49 C ATOM 552 CG LEU A 32 1.436 2.928 2.383 1.00 0.48 C ATOM 553 CD1 LEU A 32 2.836 2.321 2.412 1.00 0.55 C ATOM 554 CD2 LEU A 32 0.436 1.933 2.973 1.00 0.67 C ATOM 0 H LEU A 32 -0.642 4.821 1.478 1.00 0.27 H new ATOM 0 HA LEU A 32 -0.062 4.936 4.372 1.00 0.35 H new ATOM 0 HB2 LEU A 32 2.274 4.866 2.692 1.00 0.49 H new ATOM 0 HB3 LEU A 32 1.897 4.001 4.169 1.00 0.49 H new ATOM 0 HG LEU A 32 1.084 3.140 1.373 1.00 0.48 H new ATOM 0 HD11 LEU A 32 2.836 1.380 1.862 1.00 0.55 H new ATOM 0 HD12 LEU A 32 3.542 3.011 1.950 1.00 0.55 H new ATOM 0 HD13 LEU A 32 3.132 2.138 3.445 1.00 0.55 H new ATOM 0 HD21 LEU A 32 0.423 1.027 2.366 1.00 0.67 H new ATOM 0 HD22 LEU A 32 0.730 1.683 3.992 1.00 0.67 H new ATOM 0 HD23 LEU A 32 -0.559 2.379 2.981 1.00 0.67 H new ATOM 566 N THR A 33 -0.490 7.296 2.558 1.00 0.30 N ATOM 567 CA THR A 33 -0.444 8.731 2.361 1.00 0.29 C ATOM 568 C THR A 33 -0.099 9.475 3.645 1.00 0.32 C ATOM 569 O THR A 33 0.843 10.262 3.686 1.00 0.40 O ATOM 570 CB THR A 33 -1.859 9.142 1.924 1.00 0.39 C ATOM 571 OG1 THR A 33 -2.219 8.566 0.710 1.00 1.43 O ATOM 572 CG2 THR A 33 -2.033 10.638 1.812 1.00 0.88 C ATOM 0 H THR A 33 -1.358 6.881 2.219 1.00 0.30 H new ATOM 0 HA THR A 33 0.323 8.979 1.627 1.00 0.29 H new ATOM 0 HB THR A 33 -2.512 8.773 2.715 1.00 0.39 H new ATOM 0 HG1 THR A 33 -2.681 7.717 0.875 1.00 1.43 H new ATOM 0 HG21 THR A 33 -3.053 10.863 1.500 1.00 0.88 H new ATOM 0 HG22 THR A 33 -1.839 11.100 2.780 1.00 0.88 H new ATOM 0 HG23 THR A 33 -1.333 11.032 1.075 1.00 0.88 H new ATOM 580 N LYS A 34 -0.866 9.232 4.711 1.00 0.37 N ATOM 581 CA LYS A 34 -0.617 9.871 5.998 1.00 0.39 C ATOM 582 C LYS A 34 0.609 9.241 6.668 1.00 0.41 C ATOM 583 O LYS A 34 1.071 9.719 7.693 1.00 0.49 O ATOM 584 CB LYS A 34 -1.868 9.752 6.884 1.00 0.48 C ATOM 585 CG LYS A 34 -1.826 10.724 8.078 1.00 1.12 C ATOM 586 CD LYS A 34 -2.502 10.145 9.325 1.00 1.30 C ATOM 587 CE LYS A 34 -1.974 10.889 10.557 1.00 1.89 C ATOM 588 NZ LYS A 34 -2.796 10.623 11.754 1.00 2.59 N ATOM 0 H LYS A 34 -1.664 8.597 4.704 1.00 0.37 H new ATOM 0 HA LYS A 34 -0.406 10.930 5.848 1.00 0.39 H new ATOM 0 HB2 LYS A 34 -2.756 9.952 6.285 1.00 0.48 H new ATOM 0 HB3 LYS A 34 -1.955 8.730 7.252 1.00 0.48 H new ATOM 0 HG2 LYS A 34 -0.789 10.967 8.310 1.00 1.12 H new ATOM 0 HG3 LYS A 34 -2.317 11.657 7.801 1.00 1.12 H new ATOM 0 HD2 LYS A 34 -3.584 10.253 9.253 1.00 1.30 H new ATOM 0 HD3 LYS A 34 -2.292 9.079 9.408 1.00 1.30 H new ATOM 0 HE2 LYS A 34 -0.944 10.588 10.749 1.00 1.89 H new ATOM 0 HE3 LYS A 34 -1.961 11.960 10.356 1.00 1.89 H new ATOM 0 HZ1 LYS A 34 -2.406 11.144 12.565 1.00 2.59 H new ATOM 0 HZ2 LYS A 34 -3.773 10.933 11.580 1.00 2.59 H new ATOM 0 HZ3 LYS A 34 -2.788 9.604 11.961 1.00 2.59 H new ATOM 602 N PHE A 35 1.141 8.163 6.098 1.00 0.37 N ATOM 603 CA PHE A 35 2.232 7.400 6.663 1.00 0.37 C ATOM 604 C PHE A 35 3.546 7.665 5.945 1.00 0.34 C ATOM 605 O PHE A 35 4.596 7.276 6.427 1.00 0.36 O ATOM 606 CB PHE A 35 1.890 5.929 6.539 1.00 0.38 C ATOM 607 CG PHE A 35 2.870 5.044 7.261 1.00 0.34 C ATOM 608 CD1 PHE A 35 3.045 5.184 8.648 1.00 2.05 C ATOM 609 CD2 PHE A 35 3.651 4.127 6.541 1.00 2.12 C ATOM 610 CE1 PHE A 35 3.990 4.391 9.318 1.00 2.13 C ATOM 611 CE2 PHE A 35 4.553 3.298 7.216 1.00 2.05 C ATOM 612 CZ PHE A 35 4.734 3.439 8.603 1.00 0.40 C ATOM 0 H PHE A 35 0.811 7.793 5.207 1.00 0.37 H new ATOM 0 HA PHE A 35 2.360 7.696 7.704 1.00 0.37 H new ATOM 0 HB2 PHE A 35 0.890 5.758 6.937 1.00 0.38 H new ATOM 0 HB3 PHE A 35 1.865 5.653 5.485 1.00 0.38 H new ATOM 0 HD1 PHE A 35 2.453 5.901 9.198 1.00 2.05 H new ATOM 0 HD2 PHE A 35 3.556 4.061 5.467 1.00 2.12 H new ATOM 0 HE1 PHE A 35 4.144 4.513 10.380 1.00 2.13 H new ATOM 0 HE2 PHE A 35 5.110 2.550 6.672 1.00 2.05 H new ATOM 0 HZ PHE A 35 5.447 2.814 9.120 1.00 0.40 H new ATOM 622 N LEU A 36 3.507 8.333 4.800 1.00 0.34 N ATOM 623 CA LEU A 36 4.685 8.760 4.064 1.00 0.38 C ATOM 624 C LEU A 36 5.613 9.512 5.007 1.00 0.46 C ATOM 625 O LEU A 36 6.702 9.038 5.313 1.00 0.52 O ATOM 626 CB LEU A 36 4.181 9.686 2.922 1.00 0.39 C ATOM 627 CG LEU A 36 3.563 9.029 1.690 1.00 0.48 C ATOM 628 CD1 LEU A 36 3.391 10.056 0.569 1.00 1.04 C ATOM 629 CD2 LEU A 36 4.447 7.897 1.228 1.00 0.59 C ATOM 0 H LEU A 36 2.632 8.599 4.348 1.00 0.34 H new ATOM 0 HA LEU A 36 5.240 7.918 3.650 1.00 0.38 H new ATOM 0 HB2 LEU A 36 3.442 10.366 3.345 1.00 0.39 H new ATOM 0 HB3 LEU A 36 5.022 10.295 2.590 1.00 0.39 H new ATOM 0 HG LEU A 36 2.580 8.636 1.950 1.00 0.48 H new ATOM 0 HD11 LEU A 36 2.949 9.573 -0.303 1.00 1.04 H new ATOM 0 HD12 LEU A 36 2.737 10.859 0.909 1.00 1.04 H new ATOM 0 HD13 LEU A 36 4.364 10.469 0.301 1.00 1.04 H new ATOM 0 HD21 LEU A 36 4.007 7.427 0.348 1.00 0.59 H new ATOM 0 HD22 LEU A 36 5.434 8.285 0.976 1.00 0.59 H new ATOM 0 HD23 LEU A 36 4.540 7.159 2.025 1.00 0.59 H new ATOM 641 N GLU A 37 5.148 10.637 5.543 1.00 0.64 N ATOM 642 CA GLU A 37 5.921 11.431 6.493 1.00 0.82 C ATOM 643 C GLU A 37 5.853 10.840 7.912 1.00 0.85 C ATOM 644 O GLU A 37 6.149 11.524 8.888 1.00 1.21 O ATOM 645 CB GLU A 37 5.437 12.886 6.440 1.00 0.99 C ATOM 646 CG GLU A 37 5.764 13.515 5.074 1.00 1.39 C ATOM 647 CD GLU A 37 6.510 14.846 5.205 1.00 1.82 C ATOM 648 OE1 GLU A 37 7.563 14.875 5.881 1.00 2.74 O ATOM 649 OE2 GLU A 37 5.965 15.835 4.660 1.00 2.55 O ATOM 0 H GLU A 37 4.228 11.023 5.332 1.00 0.64 H new ATOM 0 HA GLU A 37 6.974 11.407 6.213 1.00 0.82 H new ATOM 0 HB2 GLU A 37 4.362 12.924 6.616 1.00 0.99 H new ATOM 0 HB3 GLU A 37 5.911 13.462 7.235 1.00 0.99 H new ATOM 0 HG2 GLU A 37 6.369 12.819 4.492 1.00 1.39 H new ATOM 0 HG3 GLU A 37 4.839 13.674 4.520 1.00 1.39 H new ATOM 656 N GLU A 38 5.456 9.573 8.051 1.00 0.62 N ATOM 657 CA GLU A 38 5.344 8.872 9.322 1.00 0.66 C ATOM 658 C GLU A 38 6.024 7.488 9.280 1.00 0.62 C ATOM 659 O GLU A 38 5.992 6.774 10.282 1.00 0.75 O ATOM 660 CB GLU A 38 3.857 8.773 9.721 1.00 0.81 C ATOM 661 CG GLU A 38 3.519 9.564 10.992 1.00 1.09 C ATOM 662 CD GLU A 38 2.223 9.065 11.653 1.00 1.29 C ATOM 663 OE1 GLU A 38 2.282 7.970 12.258 1.00 1.64 O ATOM 664 OE2 GLU A 38 1.187 9.770 11.567 1.00 2.61 O ATOM 0 H GLU A 38 5.196 8.992 7.253 1.00 0.62 H new ATOM 0 HA GLU A 38 5.874 9.442 10.085 1.00 0.66 H new ATOM 0 HB2 GLU A 38 3.242 9.138 8.899 1.00 0.81 H new ATOM 0 HB3 GLU A 38 3.597 7.725 9.873 1.00 0.81 H new ATOM 0 HG2 GLU A 38 4.343 9.481 11.701 1.00 1.09 H new ATOM 0 HG3 GLU A 38 3.417 10.621 10.745 1.00 1.09 H new ATOM 671 N HIS A 39 6.649 7.088 8.158 1.00 0.55 N ATOM 672 CA HIS A 39 7.264 5.777 8.010 1.00 0.53 C ATOM 673 C HIS A 39 8.709 5.855 8.471 1.00 0.57 C ATOM 674 O HIS A 39 9.467 6.663 7.938 1.00 0.83 O ATOM 675 CB HIS A 39 7.199 5.300 6.558 1.00 0.55 C ATOM 676 CG HIS A 39 7.952 4.020 6.243 1.00 0.43 C ATOM 677 ND1 HIS A 39 8.862 3.917 5.230 1.00 0.60 N ATOM 678 CD2 HIS A 39 7.768 2.756 6.748 1.00 0.47 C ATOM 679 CE1 HIS A 39 9.219 2.634 5.094 1.00 0.68 C ATOM 680 NE2 HIS A 39 8.547 1.882 5.975 1.00 0.51 N ATOM 0 H HIS A 39 6.737 7.676 7.329 1.00 0.55 H new ATOM 0 HA HIS A 39 6.718 5.058 8.621 1.00 0.53 H new ATOM 0 HB2 HIS A 39 6.152 5.157 6.290 1.00 0.55 H new ATOM 0 HB3 HIS A 39 7.587 6.093 5.918 1.00 0.55 H new ATOM 0 HD1 HIS A 39 9.213 4.692 4.668 1.00 0.60 H new ATOM 0 HD2 HIS A 39 7.141 2.485 7.584 1.00 0.47 H new ATOM 0 HE1 HIS A 39 9.940 2.262 4.381 1.00 0.68 H new ATOM 688 N PRO A 40 9.109 5.015 9.432 1.00 0.64 N ATOM 689 CA PRO A 40 10.483 4.941 9.872 1.00 0.62 C ATOM 690 C PRO A 40 11.326 4.269 8.787 1.00 0.96 C ATOM 691 O PRO A 40 11.450 3.050 8.733 1.00 1.89 O ATOM 692 CB PRO A 40 10.441 4.187 11.203 1.00 0.91 C ATOM 693 CG PRO A 40 9.182 3.324 11.116 1.00 1.29 C ATOM 694 CD PRO A 40 8.271 4.064 10.142 1.00 1.12 C ATOM 0 HA PRO A 40 10.954 5.911 10.031 1.00 0.62 H new ATOM 0 HB2 PRO A 40 11.333 3.575 11.341 1.00 0.91 H new ATOM 0 HB3 PRO A 40 10.393 4.875 12.047 1.00 0.91 H new ATOM 0 HG2 PRO A 40 9.414 2.321 10.757 1.00 1.29 H new ATOM 0 HG3 PRO A 40 8.710 3.212 12.092 1.00 1.29 H new ATOM 0 HD2 PRO A 40 7.800 3.369 9.447 1.00 1.12 H new ATOM 0 HD3 PRO A 40 7.469 4.576 10.674 1.00 1.12 H new ATOM 702 N GLY A 41 11.885 5.088 7.896 1.00 0.62 N ATOM 703 CA GLY A 41 12.773 4.639 6.843 1.00 0.98 C ATOM 704 C GLY A 41 12.766 5.643 5.697 1.00 0.60 C ATOM 705 O GLY A 41 13.688 6.442 5.574 1.00 0.81 O ATOM 0 H GLY A 41 11.726 6.096 7.892 1.00 0.62 H new ATOM 0 HA2 GLY A 41 13.785 4.525 7.232 1.00 0.98 H new ATOM 0 HA3 GLY A 41 12.458 3.660 6.482 1.00 0.98 H new ATOM 709 N GLY A 42 11.739 5.598 4.848 1.00 0.62 N ATOM 710 CA GLY A 42 11.624 6.529 3.730 1.00 0.85 C ATOM 711 C GLY A 42 10.190 6.694 3.245 1.00 0.66 C ATOM 712 O GLY A 42 9.478 5.717 3.064 1.00 1.33 O ATOM 0 H GLY A 42 10.975 4.925 4.915 1.00 0.62 H new ATOM 0 HA2 GLY A 42 12.015 7.501 4.031 1.00 0.85 H new ATOM 0 HA3 GLY A 42 12.244 6.177 2.905 1.00 0.85 H new ATOM 716 N GLU A 43 9.770 7.914 2.948 1.00 0.76 N ATOM 717 CA GLU A 43 8.471 8.186 2.348 1.00 0.57 C ATOM 718 C GLU A 43 8.472 7.919 0.839 1.00 0.50 C ATOM 719 O GLU A 43 7.493 7.475 0.248 1.00 0.45 O ATOM 720 CB GLU A 43 8.171 9.657 2.638 1.00 0.71 C ATOM 721 CG GLU A 43 9.002 10.651 1.807 1.00 1.18 C ATOM 722 CD GLU A 43 9.367 11.898 2.599 1.00 1.96 C ATOM 723 OE1 GLU A 43 8.453 12.446 3.244 1.00 3.13 O ATOM 724 OE2 GLU A 43 10.563 12.259 2.552 1.00 2.80 O ATOM 0 H GLU A 43 10.326 8.752 3.118 1.00 0.76 H new ATOM 0 HA GLU A 43 7.709 7.528 2.767 1.00 0.57 H new ATOM 0 HB2 GLU A 43 7.113 9.843 2.453 1.00 0.71 H new ATOM 0 HB3 GLU A 43 8.348 9.850 3.696 1.00 0.71 H new ATOM 0 HG2 GLU A 43 9.913 10.162 1.463 1.00 1.18 H new ATOM 0 HG3 GLU A 43 8.440 10.939 0.919 1.00 1.18 H new ATOM 731 N GLU A 44 9.611 8.184 0.214 1.00 0.56 N ATOM 732 CA GLU A 44 9.714 8.158 -1.257 1.00 0.57 C ATOM 733 C GLU A 44 9.616 6.726 -1.718 1.00 0.53 C ATOM 734 O GLU A 44 8.996 6.439 -2.738 1.00 0.49 O ATOM 735 CB GLU A 44 11.014 8.754 -1.822 1.00 0.68 C ATOM 736 CG GLU A 44 11.051 8.658 -3.367 1.00 1.38 C ATOM 737 CD GLU A 44 12.341 9.219 -3.967 1.00 2.11 C ATOM 738 OE1 GLU A 44 12.487 10.460 -3.950 1.00 2.97 O ATOM 739 OE2 GLU A 44 13.152 8.401 -4.454 1.00 3.07 O ATOM 0 H GLU A 44 10.480 8.420 0.692 1.00 0.56 H new ATOM 0 HA GLU A 44 8.901 8.781 -1.628 1.00 0.57 H new ATOM 0 HB2 GLU A 44 11.101 9.797 -1.518 1.00 0.68 H new ATOM 0 HB3 GLU A 44 11.871 8.227 -1.402 1.00 0.68 H new ATOM 0 HG2 GLU A 44 10.942 7.615 -3.664 1.00 1.38 H new ATOM 0 HG3 GLU A 44 10.199 9.198 -3.780 1.00 1.38 H new ATOM 746 N VAL A 45 10.190 5.810 -0.939 1.00 0.57 N ATOM 747 CA VAL A 45 10.037 4.422 -1.272 1.00 0.58 C ATOM 748 C VAL A 45 8.562 4.067 -1.206 1.00 0.54 C ATOM 749 O VAL A 45 8.122 3.284 -2.047 1.00 0.57 O ATOM 750 CB VAL A 45 10.889 3.521 -0.381 1.00 0.65 C ATOM 751 CG1 VAL A 45 12.356 3.565 -0.805 1.00 1.17 C ATOM 752 CG2 VAL A 45 10.759 3.854 1.102 1.00 1.02 C ATOM 0 H VAL A 45 10.743 6.007 -0.105 1.00 0.57 H new ATOM 0 HA VAL A 45 10.399 4.253 -2.286 1.00 0.58 H new ATOM 0 HB VAL A 45 10.506 2.509 -0.515 1.00 0.65 H new ATOM 0 HG11 VAL A 45 12.942 2.915 -0.155 1.00 1.17 H new ATOM 0 HG12 VAL A 45 12.447 3.224 -1.836 1.00 1.17 H new ATOM 0 HG13 VAL A 45 12.727 4.587 -0.726 1.00 1.17 H new ATOM 0 HG21 VAL A 45 11.388 3.179 1.683 1.00 1.02 H new ATOM 0 HG22 VAL A 45 11.076 4.883 1.273 1.00 1.02 H new ATOM 0 HG23 VAL A 45 9.720 3.738 1.411 1.00 1.02 H new ATOM 762 N LEU A 46 7.752 4.677 -0.312 1.00 0.53 N ATOM 763 CA LEU A 46 6.358 4.285 -0.427 1.00 0.46 C ATOM 764 C LEU A 46 5.717 4.799 -1.732 1.00 0.42 C ATOM 765 O LEU A 46 4.720 4.239 -2.182 1.00 0.47 O ATOM 766 CB LEU A 46 5.624 4.784 0.802 1.00 0.45 C ATOM 767 CG LEU A 46 6.332 4.458 2.131 1.00 0.45 C ATOM 768 CD1 LEU A 46 5.362 4.540 3.307 1.00 0.55 C ATOM 769 CD2 LEU A 46 7.000 3.083 2.187 1.00 0.49 C ATOM 0 H LEU A 46 8.005 5.356 0.406 1.00 0.53 H new ATOM 0 HA LEU A 46 6.288 3.198 -0.478 1.00 0.46 H new ATOM 0 HB2 LEU A 46 5.499 5.864 0.724 1.00 0.45 H new ATOM 0 HB3 LEU A 46 4.625 4.348 0.818 1.00 0.45 H new ATOM 0 HG LEU A 46 7.116 5.212 2.197 1.00 0.45 H new ATOM 0 HD11 LEU A 46 5.890 4.305 4.231 1.00 0.55 H new ATOM 0 HD12 LEU A 46 4.951 5.548 3.370 1.00 0.55 H new ATOM 0 HD13 LEU A 46 4.552 3.826 3.161 1.00 0.55 H new ATOM 0 HD21 LEU A 46 7.471 2.947 3.161 1.00 0.49 H new ATOM 0 HD22 LEU A 46 6.249 2.307 2.035 1.00 0.49 H new ATOM 0 HD23 LEU A 46 7.757 3.014 1.405 1.00 0.49 H new ATOM 781 N ARG A 47 6.285 5.831 -2.373 1.00 0.38 N ATOM 782 CA ARG A 47 5.782 6.383 -3.631 1.00 0.40 C ATOM 783 C ARG A 47 6.348 5.660 -4.858 1.00 0.40 C ATOM 784 O ARG A 47 5.689 5.636 -5.893 1.00 0.44 O ATOM 785 CB ARG A 47 6.073 7.895 -3.687 1.00 0.49 C ATOM 786 CG ARG A 47 4.912 8.721 -4.273 1.00 0.96 C ATOM 787 CD ARG A 47 4.834 8.738 -5.804 1.00 2.09 C ATOM 788 NE ARG A 47 6.031 9.355 -6.395 1.00 2.22 N ATOM 789 CZ ARG A 47 6.426 9.232 -7.669 1.00 3.30 C ATOM 790 NH1 ARG A 47 5.714 8.499 -8.525 1.00 4.59 N ATOM 791 NH2 ARG A 47 7.531 9.852 -8.083 1.00 3.93 N ATOM 0 H ARG A 47 7.116 6.309 -2.025 1.00 0.38 H new ATOM 0 HA ARG A 47 4.704 6.225 -3.658 1.00 0.40 H new ATOM 0 HB2 ARG A 47 6.292 8.253 -2.681 1.00 0.49 H new ATOM 0 HB3 ARG A 47 6.968 8.063 -4.287 1.00 0.49 H new ATOM 0 HG2 ARG A 47 3.974 8.329 -3.881 1.00 0.96 H new ATOM 0 HG3 ARG A 47 5.001 9.748 -3.918 1.00 0.96 H new ATOM 0 HD2 ARG A 47 4.727 7.719 -6.176 1.00 2.09 H new ATOM 0 HD3 ARG A 47 3.947 9.287 -6.119 1.00 2.09 H new ATOM 0 HE ARG A 47 6.611 9.927 -5.781 1.00 2.22 H new ATOM 0 HH11 ARG A 47 4.865 8.029 -8.211 1.00 4.59 H new ATOM 0 HH12 ARG A 47 6.018 8.408 -9.494 1.00 4.59 H new ATOM 0 HH21 ARG A 47 8.073 10.418 -7.430 1.00 3.93 H new ATOM 0 HH22 ARG A 47 7.834 9.760 -9.052 1.00 3.93 H new ATOM 805 N GLU A 48 7.523 5.034 -4.765 1.00 0.41 N ATOM 806 CA GLU A 48 8.142 4.358 -5.913 1.00 0.46 C ATOM 807 C GLU A 48 7.364 3.102 -6.302 1.00 0.43 C ATOM 808 O GLU A 48 7.450 2.645 -7.437 1.00 0.53 O ATOM 809 CB GLU A 48 9.604 4.009 -5.585 1.00 0.55 C ATOM 810 CG GLU A 48 10.595 5.011 -6.199 1.00 0.74 C ATOM 811 CD GLU A 48 11.357 4.401 -7.379 1.00 1.19 C ATOM 812 OE1 GLU A 48 10.823 4.481 -8.507 1.00 2.56 O ATOM 813 OE2 GLU A 48 12.461 3.861 -7.135 1.00 1.62 O ATOM 0 H GLU A 48 8.068 4.980 -3.905 1.00 0.41 H new ATOM 0 HA GLU A 48 8.119 5.036 -6.766 1.00 0.46 H new ATOM 0 HB2 GLU A 48 9.736 3.987 -4.503 1.00 0.55 H new ATOM 0 HB3 GLU A 48 9.828 3.008 -5.954 1.00 0.55 H new ATOM 0 HG2 GLU A 48 10.056 5.898 -6.533 1.00 0.74 H new ATOM 0 HG3 GLU A 48 11.303 5.336 -5.437 1.00 0.74 H new ATOM 820 N GLN A 49 6.568 2.569 -5.377 1.00 0.36 N ATOM 821 CA GLN A 49 5.766 1.375 -5.597 1.00 0.38 C ATOM 822 C GLN A 49 4.272 1.693 -5.480 1.00 0.35 C ATOM 823 O GLN A 49 3.425 0.798 -5.488 1.00 0.40 O ATOM 824 CB GLN A 49 6.193 0.335 -4.564 1.00 0.45 C ATOM 825 CG GLN A 49 7.692 0.007 -4.607 1.00 0.58 C ATOM 826 CD GLN A 49 8.098 -0.781 -5.854 1.00 0.88 C ATOM 827 OE1 GLN A 49 7.322 -0.953 -6.785 1.00 1.60 O ATOM 828 NE2 GLN A 49 9.323 -1.284 -5.893 1.00 0.91 N ATOM 0 H GLN A 49 6.463 2.963 -4.442 1.00 0.36 H new ATOM 0 HA GLN A 49 5.927 0.989 -6.604 1.00 0.38 H new ATOM 0 HB2 GLN A 49 5.937 0.697 -3.568 1.00 0.45 H new ATOM 0 HB3 GLN A 49 5.624 -0.581 -4.726 1.00 0.45 H new ATOM 0 HG2 GLN A 49 8.262 0.935 -4.569 1.00 0.58 H new ATOM 0 HG3 GLN A 49 7.958 -0.567 -3.719 1.00 0.58 H new ATOM 0 HE21 GLN A 49 9.961 -1.134 -5.111 1.00 0.91 H new ATOM 0 HE22 GLN A 49 9.628 -1.821 -6.705 1.00 0.91 H new ATOM 837 N ALA A 50 3.940 2.974 -5.328 1.00 0.34 N ATOM 838 CA ALA A 50 2.564 3.404 -5.167 1.00 0.39 C ATOM 839 C ALA A 50 1.738 3.093 -6.415 1.00 0.33 C ATOM 840 O ALA A 50 2.253 3.119 -7.530 1.00 0.42 O ATOM 841 CB ALA A 50 2.504 4.889 -4.830 1.00 0.61 C ATOM 0 H ALA A 50 4.619 3.735 -5.314 1.00 0.34 H new ATOM 0 HA ALA A 50 2.131 2.846 -4.337 1.00 0.39 H new ATOM 0 HB1 ALA A 50 1.464 5.194 -4.713 1.00 0.61 H new ATOM 0 HB2 ALA A 50 3.043 5.073 -3.901 1.00 0.61 H new ATOM 0 HB3 ALA A 50 2.962 5.464 -5.635 1.00 0.61 H new ATOM 847 N GLY A 51 0.442 2.825 -6.230 1.00 0.32 N ATOM 848 CA GLY A 51 -0.455 2.420 -7.304 1.00 0.43 C ATOM 849 C GLY A 51 0.033 1.142 -7.986 1.00 0.43 C ATOM 850 O GLY A 51 -0.341 0.859 -9.122 1.00 0.51 O ATOM 0 H GLY A 51 -0.014 2.885 -5.319 1.00 0.32 H new ATOM 0 HA2 GLY A 51 -1.456 2.261 -6.903 1.00 0.43 H new ATOM 0 HA3 GLY A 51 -0.529 3.221 -8.039 1.00 0.43 H new ATOM 854 N GLY A 52 0.895 0.380 -7.312 1.00 0.40 N ATOM 855 CA GLY A 52 1.610 -0.748 -7.865 1.00 0.42 C ATOM 856 C GLY A 52 1.844 -1.757 -6.750 1.00 0.41 C ATOM 857 O GLY A 52 1.266 -1.630 -5.672 1.00 0.50 O ATOM 0 H GLY A 52 1.116 0.546 -6.330 1.00 0.40 H new ATOM 0 HA2 GLY A 52 1.037 -1.202 -8.674 1.00 0.42 H new ATOM 0 HA3 GLY A 52 2.560 -0.424 -8.290 1.00 0.42 H new ATOM 861 N ASP A 53 2.644 -2.787 -7.013 1.00 0.45 N ATOM 862 CA ASP A 53 2.832 -3.880 -6.071 1.00 0.46 C ATOM 863 C ASP A 53 4.047 -3.583 -5.202 1.00 0.48 C ATOM 864 O ASP A 53 5.180 -3.857 -5.584 1.00 0.59 O ATOM 865 CB ASP A 53 2.972 -5.216 -6.819 1.00 0.51 C ATOM 866 CG ASP A 53 2.009 -6.271 -6.277 1.00 1.85 C ATOM 867 OD1 ASP A 53 1.775 -6.265 -5.046 1.00 3.23 O ATOM 868 OD2 ASP A 53 1.497 -7.060 -7.101 1.00 2.54 O ATOM 0 H ASP A 53 3.175 -2.885 -7.878 1.00 0.45 H new ATOM 0 HA ASP A 53 1.959 -3.969 -5.424 1.00 0.46 H new ATOM 0 HB2 ASP A 53 2.781 -5.060 -7.881 1.00 0.51 H new ATOM 0 HB3 ASP A 53 3.996 -5.578 -6.729 1.00 0.51 H new ATOM 873 N ALA A 54 3.841 -2.997 -4.024 1.00 0.53 N ATOM 874 CA ALA A 54 4.970 -2.755 -3.138 1.00 0.55 C ATOM 875 C ALA A 54 5.268 -3.974 -2.273 1.00 0.61 C ATOM 876 O ALA A 54 6.234 -3.953 -1.510 1.00 0.64 O ATOM 877 CB ALA A 54 4.703 -1.539 -2.262 1.00 0.57 C ATOM 0 H ALA A 54 2.934 -2.691 -3.672 1.00 0.53 H new ATOM 0 HA ALA A 54 5.846 -2.561 -3.757 1.00 0.55 H new ATOM 0 HB1 ALA A 54 5.556 -1.370 -1.604 1.00 0.57 H new ATOM 0 HB2 ALA A 54 4.551 -0.663 -2.892 1.00 0.57 H new ATOM 0 HB3 ALA A 54 3.810 -1.712 -1.661 1.00 0.57 H new ATOM 883 N THR A 55 4.444 -5.027 -2.363 1.00 0.65 N ATOM 884 CA THR A 55 4.603 -6.211 -1.530 1.00 0.74 C ATOM 885 C THR A 55 6.003 -6.773 -1.683 1.00 0.75 C ATOM 886 O THR A 55 6.553 -7.258 -0.702 1.00 0.75 O ATOM 887 CB THR A 55 3.520 -7.249 -1.876 1.00 0.82 C ATOM 888 OG1 THR A 55 2.619 -7.344 -0.798 1.00 1.56 O ATOM 889 CG2 THR A 55 4.016 -8.670 -2.155 1.00 1.03 C ATOM 0 H THR A 55 3.658 -5.076 -3.011 1.00 0.65 H new ATOM 0 HA THR A 55 4.474 -5.940 -0.482 1.00 0.74 H new ATOM 0 HB THR A 55 3.076 -6.881 -2.801 1.00 0.82 H new ATOM 0 HG1 THR A 55 3.102 -7.212 0.044 1.00 1.56 H new ATOM 0 HG21 THR A 55 3.167 -9.313 -2.387 1.00 1.03 H new ATOM 0 HG22 THR A 55 4.702 -8.656 -3.002 1.00 1.03 H new ATOM 0 HG23 THR A 55 4.533 -9.054 -1.275 1.00 1.03 H new ATOM 897 N GLU A 56 6.578 -6.679 -2.882 1.00 0.80 N ATOM 898 CA GLU A 56 7.909 -7.183 -3.150 1.00 0.80 C ATOM 899 C GLU A 56 8.889 -6.530 -2.185 1.00 0.74 C ATOM 900 O GLU A 56 9.567 -7.236 -1.457 1.00 0.90 O ATOM 901 CB GLU A 56 8.281 -6.912 -4.610 1.00 0.90 C ATOM 902 CG GLU A 56 7.373 -7.707 -5.560 1.00 1.49 C ATOM 903 CD GLU A 56 7.600 -7.335 -7.028 1.00 2.39 C ATOM 904 OE1 GLU A 56 7.772 -6.128 -7.301 1.00 3.49 O ATOM 905 OE2 GLU A 56 7.592 -8.267 -7.863 1.00 2.88 O ATOM 0 H GLU A 56 6.127 -6.250 -3.690 1.00 0.80 H new ATOM 0 HA GLU A 56 7.946 -8.262 -2.998 1.00 0.80 H new ATOM 0 HB2 GLU A 56 8.192 -5.846 -4.821 1.00 0.90 H new ATOM 0 HB3 GLU A 56 9.322 -7.185 -4.781 1.00 0.90 H new ATOM 0 HG2 GLU A 56 7.555 -8.773 -5.425 1.00 1.49 H new ATOM 0 HG3 GLU A 56 6.330 -7.526 -5.299 1.00 1.49 H new ATOM 912 N ASN A 57 8.918 -5.195 -2.106 1.00 0.72 N ATOM 913 CA ASN A 57 9.827 -4.491 -1.203 1.00 0.69 C ATOM 914 C ASN A 57 9.542 -4.853 0.247 1.00 0.68 C ATOM 915 O ASN A 57 10.459 -5.130 1.018 1.00 0.78 O ATOM 916 CB ASN A 57 9.675 -2.972 -1.355 1.00 0.75 C ATOM 917 CG ASN A 57 10.715 -2.384 -2.290 1.00 0.95 C ATOM 918 OD1 ASN A 57 10.457 -2.166 -3.463 1.00 1.87 O ATOM 919 ND2 ASN A 57 11.909 -2.099 -1.790 1.00 1.94 N ATOM 0 H ASN A 57 8.320 -4.582 -2.659 1.00 0.72 H new ATOM 0 HA ASN A 57 10.841 -4.793 -1.467 1.00 0.69 H new ATOM 0 HB2 ASN A 57 8.678 -2.744 -1.733 1.00 0.75 H new ATOM 0 HB3 ASN A 57 9.760 -2.500 -0.376 1.00 0.75 H new ATOM 0 HD21 ASN A 57 12.628 -1.691 -2.388 1.00 1.94 H new ATOM 0 HD22 ASN A 57 12.109 -2.287 -0.808 1.00 1.94 H new ATOM 926 N PHE A 58 8.265 -4.802 0.626 1.00 0.60 N ATOM 927 CA PHE A 58 7.841 -5.049 1.995 1.00 0.67 C ATOM 928 C PHE A 58 8.226 -6.465 2.459 1.00 0.65 C ATOM 929 O PHE A 58 8.469 -6.687 3.645 1.00 0.68 O ATOM 930 CB PHE A 58 6.336 -4.781 2.057 1.00 0.89 C ATOM 931 CG PHE A 58 5.719 -4.849 3.435 1.00 1.01 C ATOM 932 CD1 PHE A 58 5.235 -6.073 3.923 1.00 1.53 C ATOM 933 CD2 PHE A 58 5.583 -3.685 4.212 1.00 2.18 C ATOM 934 CE1 PHE A 58 4.617 -6.128 5.181 1.00 1.72 C ATOM 935 CE2 PHE A 58 4.985 -3.745 5.482 1.00 2.30 C ATOM 936 CZ PHE A 58 4.499 -4.968 5.967 1.00 1.49 C ATOM 0 H PHE A 58 7.498 -4.588 -0.012 1.00 0.60 H new ATOM 0 HA PHE A 58 8.353 -4.383 2.689 1.00 0.67 H new ATOM 0 HB2 PHE A 58 6.143 -3.793 1.640 1.00 0.89 H new ATOM 0 HB3 PHE A 58 5.830 -5.502 1.415 1.00 0.89 H new ATOM 0 HD1 PHE A 58 5.338 -6.970 3.331 1.00 1.53 H new ATOM 0 HD2 PHE A 58 5.940 -2.740 3.831 1.00 2.18 H new ATOM 0 HE1 PHE A 58 4.229 -7.067 5.548 1.00 1.72 H new ATOM 0 HE2 PHE A 58 4.900 -2.852 6.083 1.00 2.30 H new ATOM 0 HZ PHE A 58 4.036 -5.019 6.941 1.00 1.49 H new ATOM 946 N GLU A 59 8.333 -7.417 1.532 1.00 0.70 N ATOM 947 CA GLU A 59 8.775 -8.775 1.803 1.00 0.75 C ATOM 948 C GLU A 59 10.295 -8.887 1.731 1.00 0.72 C ATOM 949 O GLU A 59 10.877 -9.657 2.488 1.00 0.69 O ATOM 950 CB GLU A 59 8.133 -9.705 0.765 1.00 0.90 C ATOM 951 CG GLU A 59 6.744 -10.162 1.223 1.00 1.24 C ATOM 952 CD GLU A 59 6.809 -11.523 1.914 1.00 1.42 C ATOM 953 OE1 GLU A 59 7.604 -11.633 2.877 1.00 1.94 O ATOM 954 OE2 GLU A 59 6.028 -12.411 1.515 1.00 2.39 O ATOM 0 H GLU A 59 8.108 -7.256 0.550 1.00 0.70 H new ATOM 0 HA GLU A 59 8.472 -9.057 2.811 1.00 0.75 H new ATOM 0 HB2 GLU A 59 8.053 -9.188 -0.191 1.00 0.90 H new ATOM 0 HB3 GLU A 59 8.772 -10.574 0.605 1.00 0.90 H new ATOM 0 HG2 GLU A 59 6.323 -9.424 1.906 1.00 1.24 H new ATOM 0 HG3 GLU A 59 6.076 -10.219 0.364 1.00 1.24 H new ATOM 961 N ASP A 60 10.941 -8.114 0.855 1.00 0.84 N ATOM 962 CA ASP A 60 12.369 -8.228 0.563 1.00 0.82 C ATOM 963 C ASP A 60 13.151 -7.888 1.820 1.00 0.72 C ATOM 964 O ASP A 60 14.047 -8.614 2.242 1.00 0.77 O ATOM 965 CB ASP A 60 12.777 -7.265 -0.567 1.00 0.91 C ATOM 966 CG ASP A 60 13.750 -7.922 -1.539 1.00 1.13 C ATOM 967 OD1 ASP A 60 13.258 -8.593 -2.473 1.00 1.75 O ATOM 968 OD2 ASP A 60 14.971 -7.731 -1.349 1.00 2.25 O ATOM 0 H ASP A 60 10.477 -7.379 0.320 1.00 0.84 H new ATOM 0 HA ASP A 60 12.585 -9.247 0.241 1.00 0.82 H new ATOM 0 HB2 ASP A 60 11.888 -6.938 -1.106 1.00 0.91 H new ATOM 0 HB3 ASP A 60 13.236 -6.374 -0.139 1.00 0.91 H new ATOM 973 N VAL A 61 12.772 -6.768 2.438 1.00 0.71 N ATOM 974 CA VAL A 61 13.358 -6.360 3.702 1.00 0.75 C ATOM 975 C VAL A 61 12.924 -7.324 4.808 1.00 0.58 C ATOM 976 O VAL A 61 13.681 -7.564 5.743 1.00 0.74 O ATOM 977 CB VAL A 61 12.978 -4.900 3.984 1.00 0.96 C ATOM 978 CG1 VAL A 61 11.498 -4.736 4.319 1.00 1.69 C ATOM 979 CG2 VAL A 61 13.809 -4.297 5.118 1.00 2.58 C ATOM 0 H VAL A 61 12.061 -6.131 2.078 1.00 0.71 H new ATOM 0 HA VAL A 61 14.446 -6.407 3.660 1.00 0.75 H new ATOM 0 HB VAL A 61 13.191 -4.365 3.059 1.00 0.96 H new ATOM 0 HG11 VAL A 61 11.282 -3.685 4.510 1.00 1.69 H new ATOM 0 HG12 VAL A 61 10.894 -5.084 3.481 1.00 1.69 H new ATOM 0 HG13 VAL A 61 11.259 -5.322 5.206 1.00 1.69 H new ATOM 0 HG21 VAL A 61 13.505 -3.263 5.282 1.00 2.58 H new ATOM 0 HG22 VAL A 61 13.650 -4.871 6.031 1.00 2.58 H new ATOM 0 HG23 VAL A 61 14.865 -4.327 4.851 1.00 2.58 H new ATOM 989 N GLY A 62 11.716 -7.894 4.705 1.00 0.46 N ATOM 990 CA GLY A 62 11.244 -8.869 5.665 1.00 0.59 C ATOM 991 C GLY A 62 10.743 -8.116 6.882 1.00 0.75 C ATOM 992 O GLY A 62 11.279 -8.290 7.973 1.00 1.73 O ATOM 0 H GLY A 62 11.053 -7.687 3.958 1.00 0.46 H new ATOM 0 HA2 GLY A 62 10.446 -9.474 5.234 1.00 0.59 H new ATOM 0 HA3 GLY A 62 12.047 -9.552 5.942 1.00 0.59 H new ATOM 996 N HIS A 63 9.746 -7.242 6.672 1.00 0.53 N ATOM 997 CA HIS A 63 9.290 -6.278 7.666 1.00 0.50 C ATOM 998 C HIS A 63 9.021 -6.923 9.023 1.00 0.63 C ATOM 999 O HIS A 63 8.693 -8.106 9.119 1.00 1.23 O ATOM 1000 CB HIS A 63 8.034 -5.529 7.180 1.00 0.55 C ATOM 1001 CG HIS A 63 8.313 -4.231 6.467 1.00 0.48 C ATOM 1002 ND1 HIS A 63 8.710 -4.130 5.166 1.00 0.49 N ATOM 1003 CD2 HIS A 63 8.175 -2.962 6.969 1.00 0.45 C ATOM 1004 CE1 HIS A 63 8.825 -2.827 4.866 1.00 0.48 C ATOM 1005 NE2 HIS A 63 8.512 -2.074 5.934 1.00 0.44 N ATOM 0 H HIS A 63 9.232 -7.190 5.793 1.00 0.53 H new ATOM 0 HA HIS A 63 10.102 -5.563 7.795 1.00 0.50 H new ATOM 0 HB2 HIS A 63 7.474 -6.182 6.511 1.00 0.55 H new ATOM 0 HB3 HIS A 63 7.393 -5.326 8.038 1.00 0.55 H new ATOM 0 HD1 HIS A 63 8.888 -4.909 4.532 1.00 0.49 H new ATOM 0 HD2 HIS A 63 7.866 -2.696 7.969 1.00 0.45 H new ATOM 0 HE1 HIS A 63 9.126 -2.439 3.904 1.00 0.48 H new ATOM 1013 N SER A 64 9.127 -6.097 10.069 1.00 0.61 N ATOM 1014 CA SER A 64 8.962 -6.495 11.457 1.00 0.78 C ATOM 1015 C SER A 64 7.594 -7.159 11.656 1.00 0.62 C ATOM 1016 O SER A 64 6.640 -6.846 10.947 1.00 0.55 O ATOM 1017 CB SER A 64 9.109 -5.251 12.354 1.00 1.06 C ATOM 1018 OG SER A 64 9.685 -4.150 11.666 1.00 2.21 O ATOM 0 H SER A 64 9.336 -5.104 9.962 1.00 0.61 H new ATOM 0 HA SER A 64 9.728 -7.222 11.729 1.00 0.78 H new ATOM 0 HB2 SER A 64 8.129 -4.964 12.736 1.00 1.06 H new ATOM 0 HB3 SER A 64 9.727 -5.500 13.217 1.00 1.06 H new ATOM 0 HG SER A 64 9.756 -3.385 12.274 1.00 2.21 H new ATOM 1024 N THR A 65 7.448 -8.045 12.638 1.00 0.91 N ATOM 1025 CA THR A 65 6.186 -8.721 12.867 1.00 1.22 C ATOM 1026 C THR A 65 5.098 -7.724 13.247 1.00 1.20 C ATOM 1027 O THR A 65 4.038 -7.700 12.628 1.00 1.39 O ATOM 1028 CB THR A 65 6.426 -9.767 13.950 1.00 1.56 C ATOM 1029 OG1 THR A 65 7.329 -10.711 13.416 1.00 1.81 O ATOM 1030 CG2 THR A 65 5.136 -10.447 14.387 1.00 1.90 C ATOM 0 H THR A 65 8.192 -8.308 13.285 1.00 0.91 H new ATOM 0 HA THR A 65 5.831 -9.212 11.961 1.00 1.22 H new ATOM 0 HB THR A 65 6.832 -9.289 14.842 1.00 1.56 H new ATOM 0 HG1 THR A 65 7.512 -11.403 14.085 1.00 1.81 H new ATOM 0 HG21 THR A 65 5.357 -11.184 15.159 1.00 1.90 H new ATOM 0 HG22 THR A 65 4.448 -9.701 14.783 1.00 1.90 H new ATOM 0 HG23 THR A 65 4.679 -10.944 13.531 1.00 1.90 H new ATOM 1038 N ASP A 66 5.373 -6.854 14.219 1.00 1.16 N ATOM 1039 CA ASP A 66 4.414 -5.825 14.606 1.00 1.45 C ATOM 1040 C ASP A 66 4.164 -4.883 13.424 1.00 1.27 C ATOM 1041 O ASP A 66 3.069 -4.352 13.242 1.00 1.43 O ATOM 1042 CB ASP A 66 4.954 -5.059 15.822 1.00 1.80 C ATOM 1043 CG ASP A 66 3.831 -4.731 16.799 1.00 2.42 C ATOM 1044 OD1 ASP A 66 3.503 -5.643 17.589 1.00 3.57 O ATOM 1045 OD2 ASP A 66 3.334 -3.586 16.749 1.00 2.67 O ATOM 0 H ASP A 66 6.245 -6.842 14.748 1.00 1.16 H new ATOM 0 HA ASP A 66 3.464 -6.284 14.881 1.00 1.45 H new ATOM 0 HB2 ASP A 66 5.716 -5.655 16.324 1.00 1.80 H new ATOM 0 HB3 ASP A 66 5.436 -4.138 15.493 1.00 1.80 H new ATOM 1050 N ALA A 67 5.165 -4.739 12.549 1.00 1.02 N ATOM 1051 CA ALA A 67 5.039 -3.939 11.349 1.00 0.92 C ATOM 1052 C ALA A 67 4.109 -4.619 10.345 1.00 0.79 C ATOM 1053 O ALA A 67 3.426 -3.941 9.594 1.00 0.88 O ATOM 1054 CB ALA A 67 6.404 -3.622 10.734 1.00 0.96 C ATOM 0 H ALA A 67 6.079 -5.177 12.662 1.00 1.02 H new ATOM 0 HA ALA A 67 4.592 -2.985 11.627 1.00 0.92 H new ATOM 0 HB1 ALA A 67 6.267 -3.020 9.835 1.00 0.96 H new ATOM 0 HB2 ALA A 67 7.007 -3.068 11.453 1.00 0.96 H new ATOM 0 HB3 ALA A 67 6.911 -4.551 10.475 1.00 0.96 H new ATOM 1060 N ARG A 68 4.006 -5.949 10.324 1.00 0.77 N ATOM 1061 CA ARG A 68 2.989 -6.636 9.535 1.00 0.85 C ATOM 1062 C ARG A 68 1.583 -6.528 10.131 1.00 1.13 C ATOM 1063 O ARG A 68 0.627 -6.841 9.426 1.00 1.39 O ATOM 1064 CB ARG A 68 3.432 -8.093 9.330 1.00 1.19 C ATOM 1065 CG ARG A 68 4.257 -8.147 8.044 1.00 1.94 C ATOM 1066 CD ARG A 68 5.248 -9.306 8.013 1.00 2.67 C ATOM 1067 NE ARG A 68 5.843 -9.417 6.675 1.00 4.00 N ATOM 1068 CZ ARG A 68 6.889 -10.178 6.337 1.00 5.11 C ATOM 1069 NH1 ARG A 68 7.565 -10.855 7.263 1.00 5.32 N ATOM 1070 NH2 ARG A 68 7.233 -10.261 5.059 1.00 6.41 N ATOM 0 H ARG A 68 4.620 -6.572 10.849 1.00 0.77 H new ATOM 0 HA ARG A 68 2.908 -6.142 8.567 1.00 0.85 H new ATOM 0 HB2 ARG A 68 4.023 -8.437 10.179 1.00 1.19 H new ATOM 0 HB3 ARG A 68 2.566 -8.750 9.257 1.00 1.19 H new ATOM 0 HG2 ARG A 68 3.583 -8.231 7.191 1.00 1.94 H new ATOM 0 HG3 ARG A 68 4.801 -7.209 7.930 1.00 1.94 H new ATOM 0 HD2 ARG A 68 6.029 -9.148 8.756 1.00 2.67 H new ATOM 0 HD3 ARG A 68 4.742 -10.236 8.274 1.00 2.67 H new ATOM 0 HE ARG A 68 5.418 -8.861 5.933 1.00 4.00 H new ATOM 0 HH11 ARG A 68 7.287 -10.796 8.242 1.00 5.32 H new ATOM 0 HH12 ARG A 68 8.361 -11.432 6.993 1.00 5.32 H new ATOM 0 HH21 ARG A 68 6.703 -9.749 4.354 1.00 6.41 H new ATOM 0 HH22 ARG A 68 8.028 -10.836 4.781 1.00 6.41 H new ATOM 1084 N GLU A 69 1.419 -6.041 11.363 1.00 1.11 N ATOM 1085 CA GLU A 69 0.101 -5.972 12.000 1.00 1.51 C ATOM 1086 C GLU A 69 -0.460 -4.558 12.003 1.00 1.44 C ATOM 1087 O GLU A 69 -1.647 -4.387 11.745 1.00 1.48 O ATOM 1088 CB GLU A 69 0.211 -6.499 13.436 1.00 2.12 C ATOM 1089 CG GLU A 69 0.173 -8.031 13.463 1.00 2.59 C ATOM 1090 CD GLU A 69 -1.213 -8.538 13.868 1.00 3.69 C ATOM 1091 OE1 GLU A 69 -2.089 -8.598 12.973 1.00 4.73 O ATOM 1092 OE2 GLU A 69 -1.387 -8.842 15.069 1.00 3.99 O ATOM 0 H GLU A 69 2.183 -5.688 11.940 1.00 1.11 H new ATOM 0 HA GLU A 69 -0.588 -6.589 11.423 1.00 1.51 H new ATOM 0 HB2 GLU A 69 1.139 -6.147 13.886 1.00 2.12 H new ATOM 0 HB3 GLU A 69 -0.606 -6.101 14.037 1.00 2.12 H new ATOM 0 HG2 GLU A 69 0.434 -8.422 12.480 1.00 2.59 H new ATOM 0 HG3 GLU A 69 0.920 -8.405 14.163 1.00 2.59 H new ATOM 1099 N LEU A 70 0.341 -3.515 12.240 1.00 1.46 N ATOM 1100 CA LEU A 70 -0.197 -2.170 12.245 1.00 1.73 C ATOM 1101 C LEU A 70 -0.699 -1.797 10.863 1.00 1.35 C ATOM 1102 O LEU A 70 -1.660 -1.051 10.731 1.00 1.52 O ATOM 1103 CB LEU A 70 0.856 -1.207 12.797 1.00 2.18 C ATOM 1104 CG LEU A 70 1.832 -0.481 11.875 1.00 1.28 C ATOM 1105 CD1 LEU A 70 2.661 -1.462 11.066 1.00 3.01 C ATOM 1106 CD2 LEU A 70 1.112 0.526 11.003 1.00 2.14 C ATOM 0 H LEU A 70 1.342 -3.582 12.426 1.00 1.46 H new ATOM 0 HA LEU A 70 -1.063 -2.107 12.903 1.00 1.73 H new ATOM 0 HB2 LEU A 70 0.322 -0.441 13.359 1.00 2.18 H new ATOM 0 HB3 LEU A 70 1.455 -1.769 13.514 1.00 2.18 H new ATOM 0 HG LEU A 70 2.531 0.080 12.495 1.00 1.28 H new ATOM 0 HD11 LEU A 70 3.346 -0.913 10.420 1.00 3.01 H new ATOM 0 HD12 LEU A 70 3.232 -2.100 11.741 1.00 3.01 H new ATOM 0 HD13 LEU A 70 2.002 -2.079 10.455 1.00 3.01 H new ATOM 0 HD21 LEU A 70 1.832 1.028 10.357 1.00 2.14 H new ATOM 0 HD22 LEU A 70 0.371 0.013 10.391 1.00 2.14 H new ATOM 0 HD23 LEU A 70 0.614 1.263 11.633 1.00 2.14 H new ATOM 1118 N SER A 71 -0.077 -2.357 9.828 1.00 0.92 N ATOM 1119 CA SER A 71 -0.494 -2.186 8.440 1.00 0.86 C ATOM 1120 C SER A 71 -1.953 -2.579 8.219 1.00 0.62 C ATOM 1121 O SER A 71 -2.573 -2.196 7.233 1.00 0.77 O ATOM 1122 CB SER A 71 0.414 -2.965 7.494 1.00 1.10 C ATOM 1123 OG SER A 71 1.751 -2.819 7.869 1.00 2.38 O ATOM 0 H SER A 71 0.745 -2.952 9.933 1.00 0.92 H new ATOM 0 HA SER A 71 -0.405 -1.123 8.216 1.00 0.86 H new ATOM 0 HB2 SER A 71 0.140 -4.020 7.504 1.00 1.10 H new ATOM 0 HB3 SER A 71 0.276 -2.610 6.473 1.00 1.10 H new ATOM 0 HG SER A 71 1.987 -3.516 8.517 1.00 2.38 H new ATOM 1129 N LYS A 72 -2.546 -3.335 9.136 1.00 0.56 N ATOM 1130 CA LYS A 72 -3.946 -3.694 9.055 1.00 0.82 C ATOM 1131 C LYS A 72 -4.851 -2.453 9.119 1.00 0.89 C ATOM 1132 O LYS A 72 -5.981 -2.508 8.645 1.00 1.15 O ATOM 1133 CB LYS A 72 -4.213 -4.717 10.166 1.00 1.06 C ATOM 1134 CG LYS A 72 -5.458 -5.536 9.838 1.00 1.39 C ATOM 1135 CD LYS A 72 -5.594 -6.721 10.797 1.00 2.11 C ATOM 1136 CE LYS A 72 -6.396 -7.812 10.084 1.00 2.72 C ATOM 1137 NZ LYS A 72 -7.234 -8.585 11.020 1.00 3.43 N ATOM 0 H LYS A 72 -2.066 -3.713 9.953 1.00 0.56 H new ATOM 0 HA LYS A 72 -4.185 -4.148 8.093 1.00 0.82 H new ATOM 0 HB2 LYS A 72 -3.353 -5.377 10.277 1.00 1.06 H new ATOM 0 HB3 LYS A 72 -4.346 -4.204 11.119 1.00 1.06 H new ATOM 0 HG2 LYS A 72 -6.343 -4.904 9.905 1.00 1.39 H new ATOM 0 HG3 LYS A 72 -5.402 -5.897 8.811 1.00 1.39 H new ATOM 0 HD2 LYS A 72 -4.611 -7.095 11.083 1.00 2.11 H new ATOM 0 HD3 LYS A 72 -6.098 -6.414 11.714 1.00 2.11 H new ATOM 0 HE2 LYS A 72 -7.029 -7.357 9.322 1.00 2.72 H new ATOM 0 HE3 LYS A 72 -5.712 -8.486 9.569 1.00 2.72 H new ATOM 0 HZ1 LYS A 72 -7.760 -9.313 10.495 1.00 3.43 H new ATOM 0 HZ2 LYS A 72 -6.629 -9.041 11.732 1.00 3.43 H new ATOM 0 HZ3 LYS A 72 -7.905 -7.947 11.493 1.00 3.43 H new ATOM 1151 N THR A 73 -4.354 -1.319 9.628 1.00 0.78 N ATOM 1152 CA THR A 73 -5.058 -0.040 9.624 1.00 0.92 C ATOM 1153 C THR A 73 -4.791 0.772 8.354 1.00 0.85 C ATOM 1154 O THR A 73 -5.452 1.783 8.133 1.00 1.13 O ATOM 1155 CB THR A 73 -4.697 0.761 10.886 1.00 0.98 C ATOM 1156 OG1 THR A 73 -5.761 1.631 11.195 1.00 1.65 O ATOM 1157 CG2 THR A 73 -3.438 1.617 10.750 1.00 1.22 C ATOM 0 H THR A 73 -3.432 -1.269 10.062 1.00 0.78 H new ATOM 0 HA THR A 73 -6.127 -0.250 9.631 1.00 0.92 H new ATOM 0 HB THR A 73 -4.509 0.021 11.664 1.00 0.98 H new ATOM 0 HG1 THR A 73 -6.101 2.037 10.371 1.00 1.65 H new ATOM 0 HG21 THR A 73 -3.256 2.148 11.684 1.00 1.22 H new ATOM 0 HG22 THR A 73 -2.585 0.977 10.525 1.00 1.22 H new ATOM 0 HG23 THR A 73 -3.573 2.338 9.944 1.00 1.22 H new ATOM 1165 N PHE A 74 -3.808 0.371 7.544 1.00 0.58 N ATOM 1166 CA PHE A 74 -3.487 1.003 6.270 1.00 0.57 C ATOM 1167 C PHE A 74 -4.278 0.356 5.150 1.00 0.61 C ATOM 1168 O PHE A 74 -4.386 0.932 4.075 1.00 0.68 O ATOM 1169 CB PHE A 74 -2.010 0.816 5.940 1.00 0.60 C ATOM 1170 CG PHE A 74 -1.011 1.512 6.812 1.00 0.60 C ATOM 1171 CD1 PHE A 74 -1.380 2.213 7.973 1.00 1.70 C ATOM 1172 CD2 PHE A 74 0.332 1.415 6.438 1.00 2.19 C ATOM 1173 CE1 PHE A 74 -0.390 2.758 8.799 1.00 1.72 C ATOM 1174 CE2 PHE A 74 1.314 2.013 7.224 1.00 2.24 C ATOM 1175 CZ PHE A 74 0.954 2.645 8.420 1.00 0.78 C ATOM 0 H PHE A 74 -3.202 -0.420 7.764 1.00 0.58 H new ATOM 0 HA PHE A 74 -3.731 2.062 6.358 1.00 0.57 H new ATOM 0 HB2 PHE A 74 -1.793 -0.252 5.966 1.00 0.60 H new ATOM 0 HB3 PHE A 74 -1.850 1.149 4.914 1.00 0.60 H new ATOM 0 HD1 PHE A 74 -2.423 2.331 8.227 1.00 1.70 H new ATOM 0 HD2 PHE A 74 0.608 0.878 5.542 1.00 2.19 H new ATOM 0 HE1 PHE A 74 -0.659 3.259 9.717 1.00 1.72 H new ATOM 0 HE2 PHE A 74 2.348 1.989 6.912 1.00 2.24 H new ATOM 0 HZ PHE A 74 1.723 3.051 9.060 1.00 0.78 H new ATOM 1185 N ILE A 75 -4.818 -0.845 5.355 1.00 0.60 N ATOM 1186 CA ILE A 75 -5.713 -1.417 4.377 1.00 0.57 C ATOM 1187 C ILE A 75 -6.897 -0.474 4.217 1.00 0.56 C ATOM 1188 O ILE A 75 -7.626 -0.201 5.168 1.00 0.65 O ATOM 1189 CB ILE A 75 -6.073 -2.866 4.771 1.00 0.58 C ATOM 1190 CG1 ILE A 75 -5.616 -3.776 3.634 1.00 0.80 C ATOM 1191 CG2 ILE A 75 -7.557 -3.135 5.043 1.00 0.74 C ATOM 1192 CD1 ILE A 75 -5.461 -5.223 4.096 1.00 1.08 C ATOM 0 H ILE A 75 -4.649 -1.424 6.177 1.00 0.60 H new ATOM 0 HA ILE A 75 -5.249 -1.509 3.395 1.00 0.57 H new ATOM 0 HB ILE A 75 -5.571 -3.058 5.719 1.00 0.58 H new ATOM 0 HG12 ILE A 75 -6.338 -3.730 2.818 1.00 0.80 H new ATOM 0 HG13 ILE A 75 -4.666 -3.416 3.239 1.00 0.80 H new ATOM 0 HG21 ILE A 75 -7.694 -4.183 5.311 1.00 0.74 H new ATOM 0 HG22 ILE A 75 -7.897 -2.504 5.864 1.00 0.74 H new ATOM 0 HG23 ILE A 75 -8.137 -2.910 4.148 1.00 0.74 H new ATOM 0 HD11 ILE A 75 -5.134 -5.839 3.258 1.00 1.08 H new ATOM 0 HD12 ILE A 75 -4.720 -5.273 4.894 1.00 1.08 H new ATOM 0 HD13 ILE A 75 -6.418 -5.591 4.466 1.00 1.08 H new ATOM 1204 N ILE A 76 -7.076 0.041 3.006 1.00 0.54 N ATOM 1205 CA ILE A 76 -8.230 0.857 2.677 1.00 0.55 C ATOM 1206 C ILE A 76 -9.166 0.093 1.765 1.00 0.58 C ATOM 1207 O ILE A 76 -10.089 0.700 1.250 1.00 0.75 O ATOM 1208 CB ILE A 76 -7.825 2.206 2.071 1.00 0.52 C ATOM 1209 CG1 ILE A 76 -7.121 2.033 0.712 1.00 0.49 C ATOM 1210 CG2 ILE A 76 -6.972 2.972 3.077 1.00 0.63 C ATOM 1211 CD1 ILE A 76 -8.075 2.348 -0.422 1.00 0.62 C ATOM 0 H ILE A 76 -6.427 -0.096 2.231 1.00 0.54 H new ATOM 0 HA ILE A 76 -8.760 1.082 3.603 1.00 0.55 H new ATOM 0 HB ILE A 76 -8.722 2.790 1.865 1.00 0.52 H new ATOM 0 HG12 ILE A 76 -6.253 2.690 0.659 1.00 0.49 H new ATOM 0 HG13 ILE A 76 -6.754 1.012 0.613 1.00 0.49 H new ATOM 0 HG21 ILE A 76 -6.681 3.932 2.651 1.00 0.63 H new ATOM 0 HG22 ILE A 76 -7.546 3.138 3.989 1.00 0.63 H new ATOM 0 HG23 ILE A 76 -6.078 2.394 3.311 1.00 0.63 H new ATOM 0 HD11 ILE A 76 -7.562 2.221 -1.375 1.00 0.62 H new ATOM 0 HD12 ILE A 76 -8.929 1.673 -0.377 1.00 0.62 H new ATOM 0 HD13 ILE A 76 -8.421 3.378 -0.331 1.00 0.62 H new ATOM 1223 N GLY A 77 -8.954 -1.204 1.539 1.00 0.51 N ATOM 1224 CA GLY A 77 -9.878 -2.025 0.782 1.00 0.52 C ATOM 1225 C GLY A 77 -9.154 -3.263 0.284 1.00 0.45 C ATOM 1226 O GLY A 77 -8.048 -3.565 0.730 1.00 0.48 O ATOM 0 H GLY A 77 -8.135 -1.708 1.879 1.00 0.51 H new ATOM 0 HA2 GLY A 77 -10.725 -2.311 1.406 1.00 0.52 H new ATOM 0 HA3 GLY A 77 -10.279 -1.460 -0.060 1.00 0.52 H new ATOM 1230 N GLU A 78 -9.762 -3.983 -0.650 1.00 0.48 N ATOM 1231 CA GLU A 78 -9.081 -5.058 -1.343 1.00 0.48 C ATOM 1232 C GLU A 78 -9.246 -4.871 -2.846 1.00 0.50 C ATOM 1233 O GLU A 78 -9.997 -3.998 -3.286 1.00 0.58 O ATOM 1234 CB GLU A 78 -9.574 -6.421 -0.848 1.00 0.55 C ATOM 1235 CG GLU A 78 -11.099 -6.558 -0.928 1.00 2.10 C ATOM 1236 CD GLU A 78 -11.499 -8.018 -1.124 1.00 2.54 C ATOM 1237 OE1 GLU A 78 -11.088 -8.843 -0.274 1.00 2.45 O ATOM 1238 OE2 GLU A 78 -12.194 -8.295 -2.122 1.00 3.82 O ATOM 0 H GLU A 78 -10.728 -3.838 -0.943 1.00 0.48 H new ATOM 0 HA GLU A 78 -8.014 -5.028 -1.124 1.00 0.48 H new ATOM 0 HB2 GLU A 78 -9.110 -7.209 -1.441 1.00 0.55 H new ATOM 0 HB3 GLU A 78 -9.253 -6.567 0.183 1.00 0.55 H new ATOM 0 HG2 GLU A 78 -11.552 -6.171 -0.016 1.00 2.10 H new ATOM 0 HG3 GLU A 78 -11.480 -5.957 -1.753 1.00 2.10 H new ATOM 1245 N LEU A 79 -8.499 -5.658 -3.618 1.00 0.66 N ATOM 1246 CA LEU A 79 -8.614 -5.733 -5.058 1.00 0.79 C ATOM 1247 C LEU A 79 -9.988 -6.281 -5.400 1.00 0.59 C ATOM 1248 O LEU A 79 -10.460 -7.198 -4.734 1.00 0.75 O ATOM 1249 CB LEU A 79 -7.509 -6.671 -5.562 1.00 1.31 C ATOM 1250 CG LEU A 79 -6.207 -5.931 -5.880 1.00 0.70 C ATOM 1251 CD1 LEU A 79 -5.899 -4.760 -4.960 1.00 1.39 C ATOM 1252 CD2 LEU A 79 -4.994 -6.855 -5.805 1.00 1.46 C ATOM 0 H LEU A 79 -7.780 -6.275 -3.241 1.00 0.66 H new ATOM 0 HA LEU A 79 -8.502 -4.756 -5.527 1.00 0.79 H new ATOM 0 HB2 LEU A 79 -7.314 -7.434 -4.809 1.00 1.31 H new ATOM 0 HB3 LEU A 79 -7.856 -7.188 -6.457 1.00 1.31 H new ATOM 0 HG LEU A 79 -6.379 -5.558 -6.890 1.00 0.70 H new ATOM 0 HD11 LEU A 79 -4.959 -4.298 -5.262 1.00 1.39 H new ATOM 0 HD12 LEU A 79 -6.702 -4.025 -5.025 1.00 1.39 H new ATOM 0 HD13 LEU A 79 -5.815 -5.116 -3.933 1.00 1.39 H new ATOM 0 HD21 LEU A 79 -4.091 -6.290 -6.037 1.00 1.46 H new ATOM 0 HD22 LEU A 79 -4.914 -7.270 -4.800 1.00 1.46 H new ATOM 0 HD23 LEU A 79 -5.110 -7.666 -6.524 1.00 1.46 H new ATOM 1264 N HIS A 80 -10.618 -5.720 -6.432 1.00 0.51 N ATOM 1265 CA HIS A 80 -11.924 -6.157 -6.889 1.00 0.72 C ATOM 1266 C HIS A 80 -12.005 -7.674 -7.076 1.00 1.09 C ATOM 1267 O HIS A 80 -11.018 -8.341 -7.408 1.00 1.21 O ATOM 1268 CB HIS A 80 -12.308 -5.448 -8.197 1.00 0.80 C ATOM 1269 CG HIS A 80 -13.290 -4.329 -7.996 1.00 0.90 C ATOM 1270 ND1 HIS A 80 -14.372 -4.036 -8.797 1.00 1.43 N ATOM 1271 CD2 HIS A 80 -13.290 -3.445 -6.956 1.00 1.06 C ATOM 1272 CE1 HIS A 80 -15.005 -2.985 -8.248 1.00 1.46 C ATOM 1273 NE2 HIS A 80 -14.379 -2.592 -7.132 1.00 1.26 N ATOM 0 H HIS A 80 -10.230 -4.947 -6.972 1.00 0.51 H new ATOM 0 HA HIS A 80 -12.633 -5.886 -6.107 1.00 0.72 H new ATOM 0 HB2 HIS A 80 -11.407 -5.053 -8.667 1.00 0.80 H new ATOM 0 HB3 HIS A 80 -12.733 -6.177 -8.887 1.00 0.80 H new ATOM 0 HD2 HIS A 80 -12.577 -3.412 -6.145 1.00 1.06 H new ATOM 0 HE1 HIS A 80 -15.894 -2.523 -8.651 1.00 1.46 H new ATOM 0 HE2 HIS A 80 -14.647 -1.817 -6.526 1.00 1.26 H new