USER MOD reduce.3.24.130724 H: found=0, std=0, add=606, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 608 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 45 MET CE :methyl -120:sc= -1.73 (180deg=-2.92!) USER MOD Set 1.2: A 60 MET CE :methyl 168:sc= -0.109 (180deg=-0.317) USER MOD Set 1.3: A 84 CYS SG : rot 69:sc= 0.73 USER MOD Set 2.1: A 69 SER OG : rot -107:sc= 0.0387 USER MOD Set 2.2: A 71 THR OG1 : rot 26:sc= 0.278 USER MOD Set 3.1: A 38 THR OG1 : rot 130:sc= 0.179 USER MOD Set 3.2: A 39 LYS NZ :NH3+ -169:sc= 0.216 (180deg=0) USER MOD Single : A 5 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN : amide:sc= -0.305 K(o=-0.3,f=-3.5!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.142 USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.033) USER MOD Single : A 21 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.132) USER MOD Single : A 35 CYS SG : rot 80:sc= -2.23 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -179:sc= 0 (180deg=-0.00126) USER MOD Single : A 50 GLN : amide:sc= -0.282 K(o=-0.28,f=-2.5!) USER MOD Single : A 51 ASN : amide:sc= -2.27 K(o=-2.3,f=-5.3!) USER MOD Single : A 53 THR OG1 : rot 180:sc= -1.86! USER MOD Single : A 58 GLN : amide:sc= -0.328 X(o=-0.33,f=-0.22) USER MOD Single : A 80 MET CE :methyl 147:sc= -6.02! (180deg=-10!) USER MOD Single : A 81 MET CE :methyl -157:sc= -2.39 (180deg=-4.46!) USER MOD Single : A 85 MET CE :methyl -173:sc= 0 (180deg=-0.017) USER MOD ----------------------------------------------------------------- ATOM 44 N ILE A 4 83.700 2.385 2.930 1.00 0.90 N ATOM 45 CA ILE A 4 83.534 1.126 3.713 1.00 0.89 C ATOM 46 C ILE A 4 82.181 0.484 3.398 1.00 0.82 C ATOM 47 O ILE A 4 82.032 -0.722 3.428 1.00 0.85 O ATOM 48 CB ILE A 4 83.592 1.562 5.177 1.00 0.85 C ATOM 49 CG1 ILE A 4 82.314 2.327 5.531 1.00 1.02 C ATOM 50 CG2 ILE A 4 84.804 2.470 5.392 1.00 0.75 C ATOM 51 CD1 ILE A 4 82.295 2.622 7.032 1.00 1.74 C ATOM 0 HA ILE A 4 84.299 0.387 3.477 1.00 0.89 H new ATOM 0 HB ILE A 4 83.679 0.682 5.815 1.00 0.85 H new ATOM 0 HG12 ILE A 4 82.266 3.258 4.966 1.00 1.02 H new ATOM 0 HG13 ILE A 4 81.438 1.741 5.254 1.00 1.02 H new ATOM 0 HG21 ILE A 4 84.845 2.781 6.436 1.00 0.75 H new ATOM 0 HG22 ILE A 4 85.715 1.927 5.139 1.00 0.75 H new ATOM 0 HG23 ILE A 4 84.717 3.350 4.755 1.00 0.75 H new ATOM 0 HD11 ILE A 4 81.385 3.167 7.284 1.00 1.74 H new ATOM 0 HD12 ILE A 4 82.323 1.685 7.587 1.00 1.74 H new ATOM 0 HD13 ILE A 4 83.164 3.225 7.295 1.00 1.74 H new ATOM 63 N TYR A 5 81.193 1.279 3.093 1.00 0.78 N ATOM 64 CA TYR A 5 79.850 0.713 2.776 1.00 0.78 C ATOM 65 C TYR A 5 79.900 -0.056 1.454 1.00 0.92 C ATOM 66 O TYR A 5 79.144 -0.982 1.234 1.00 0.99 O ATOM 67 CB TYR A 5 78.928 1.927 2.658 1.00 0.78 C ATOM 68 CG TYR A 5 78.801 2.594 4.007 1.00 0.92 C ATOM 69 CD1 TYR A 5 77.818 2.166 4.909 1.00 1.31 C ATOM 70 CD2 TYR A 5 79.664 3.638 4.356 1.00 1.77 C ATOM 71 CE1 TYR A 5 77.701 2.782 6.160 1.00 1.36 C ATOM 72 CE2 TYR A 5 79.546 4.254 5.608 1.00 2.00 C ATOM 73 CZ TYR A 5 78.564 3.826 6.509 1.00 1.35 C ATOM 74 OH TYR A 5 78.449 4.434 7.744 1.00 1.60 O ATOM 0 H TYR A 5 81.257 2.296 3.049 1.00 0.78 H new ATOM 0 HA TYR A 5 79.505 0.013 3.537 1.00 0.78 H new ATOM 0 HB2 TYR A 5 79.327 2.631 1.928 1.00 0.78 H new ATOM 0 HB3 TYR A 5 77.946 1.618 2.299 1.00 0.78 H new ATOM 0 HD1 TYR A 5 77.151 1.361 4.639 1.00 1.31 H new ATOM 0 HD2 TYR A 5 80.421 3.969 3.660 1.00 1.77 H new ATOM 0 HE1 TYR A 5 76.944 2.451 6.856 1.00 1.36 H new ATOM 0 HE2 TYR A 5 80.213 5.059 5.878 1.00 2.00 H new ATOM 0 HH TYR A 5 79.125 5.139 7.826 1.00 1.60 H new ATOM 84 N LYS A 6 80.786 0.318 0.571 1.00 1.02 N ATOM 85 CA LYS A 6 80.885 -0.394 -0.735 1.00 1.19 C ATOM 86 C LYS A 6 80.897 -1.908 -0.508 1.00 1.15 C ATOM 87 O LYS A 6 80.199 -2.650 -1.172 1.00 1.19 O ATOM 88 CB LYS A 6 82.210 0.070 -1.339 1.00 1.38 C ATOM 89 CG LYS A 6 82.376 -0.535 -2.734 1.00 1.86 C ATOM 90 CD LYS A 6 83.847 -0.463 -3.151 1.00 1.94 C ATOM 91 CE LYS A 6 83.961 -0.674 -4.663 1.00 2.16 C ATOM 92 NZ LYS A 6 84.135 0.693 -5.228 1.00 2.91 N ATOM 0 H LYS A 6 81.445 1.086 0.698 1.00 1.02 H new ATOM 0 HA LYS A 6 80.042 -0.177 -1.391 1.00 1.19 H new ATOM 0 HB2 LYS A 6 82.233 1.158 -1.398 1.00 1.38 H new ATOM 0 HB3 LYS A 6 83.039 -0.232 -0.699 1.00 1.38 H new ATOM 0 HG2 LYS A 6 82.037 -1.571 -2.735 1.00 1.86 H new ATOM 0 HG3 LYS A 6 81.757 0.004 -3.451 1.00 1.86 H new ATOM 0 HD2 LYS A 6 84.267 0.504 -2.876 1.00 1.94 H new ATOM 0 HD3 LYS A 6 84.423 -1.223 -2.623 1.00 1.94 H new ATOM 0 HE2 LYS A 6 84.808 -1.314 -4.910 1.00 2.16 H new ATOM 0 HE3 LYS A 6 83.069 -1.156 -5.063 1.00 2.16 H new ATOM 0 HZ1 LYS A 6 84.221 0.633 -6.263 1.00 2.91 H new ATOM 0 HZ2 LYS A 6 83.311 1.278 -4.982 1.00 2.91 H new ATOM 0 HZ3 LYS A 6 84.995 1.125 -4.834 1.00 2.91 H new ATOM 106 N ALA A 7 81.682 -2.370 0.425 1.00 1.13 N ATOM 107 CA ALA A 7 81.737 -3.835 0.695 1.00 1.14 C ATOM 108 C ALA A 7 80.375 -4.331 1.187 1.00 1.06 C ATOM 109 O ALA A 7 80.017 -5.477 1.006 1.00 1.10 O ATOM 110 CB ALA A 7 82.795 -3.999 1.786 1.00 1.20 C ATOM 0 H ALA A 7 82.288 -1.797 1.012 1.00 1.13 H new ATOM 0 HA ALA A 7 81.982 -4.411 -0.197 1.00 1.14 H new ATOM 0 HB1 ALA A 7 82.894 -5.054 2.041 1.00 1.20 H new ATOM 0 HB2 ALA A 7 83.752 -3.621 1.425 1.00 1.20 H new ATOM 0 HB3 ALA A 7 82.495 -3.439 2.671 1.00 1.20 H new ATOM 116 N ALA A 8 79.612 -3.472 1.808 1.00 0.99 N ATOM 117 CA ALA A 8 78.272 -3.891 2.311 1.00 0.95 C ATOM 118 C ALA A 8 77.487 -4.589 1.198 1.00 0.95 C ATOM 119 O ALA A 8 76.824 -5.583 1.421 1.00 1.02 O ATOM 120 CB ALA A 8 77.580 -2.592 2.724 1.00 0.91 C ATOM 0 H ALA A 8 79.859 -2.499 1.989 1.00 0.99 H new ATOM 0 HA ALA A 8 78.342 -4.595 3.140 1.00 0.95 H new ATOM 0 HB1 ALA A 8 76.584 -2.816 3.107 1.00 0.91 H new ATOM 0 HB2 ALA A 8 78.165 -2.099 3.501 1.00 0.91 H new ATOM 0 HB3 ALA A 8 77.497 -1.933 1.860 1.00 0.91 H new ATOM 126 N VAL A 9 77.556 -4.076 0.000 1.00 0.97 N ATOM 127 CA VAL A 9 76.813 -4.709 -1.127 1.00 1.07 C ATOM 128 C VAL A 9 77.616 -5.883 -1.694 1.00 1.16 C ATOM 129 O VAL A 9 77.065 -6.825 -2.227 1.00 1.18 O ATOM 130 CB VAL A 9 76.663 -3.605 -2.172 1.00 1.21 C ATOM 131 CG1 VAL A 9 75.785 -4.104 -3.322 1.00 1.89 C ATOM 132 CG2 VAL A 9 76.010 -2.380 -1.528 1.00 1.49 C ATOM 0 H VAL A 9 78.095 -3.246 -0.247 1.00 0.97 H new ATOM 0 HA VAL A 9 75.847 -5.107 -0.815 1.00 1.07 H new ATOM 0 HB VAL A 9 77.646 -3.334 -2.557 1.00 1.21 H new ATOM 0 HG11 VAL A 9 75.679 -3.316 -4.067 1.00 1.89 H new ATOM 0 HG12 VAL A 9 76.249 -4.977 -3.781 1.00 1.89 H new ATOM 0 HG13 VAL A 9 74.802 -4.375 -2.938 1.00 1.89 H new ATOM 0 HG21 VAL A 9 75.902 -1.591 -2.273 1.00 1.49 H new ATOM 0 HG22 VAL A 9 75.027 -2.652 -1.143 1.00 1.49 H new ATOM 0 HG23 VAL A 9 76.635 -2.023 -0.709 1.00 1.49 H new ATOM 142 N GLU A 10 78.916 -5.833 -1.585 1.00 1.28 N ATOM 143 CA GLU A 10 79.752 -6.946 -2.118 1.00 1.44 C ATOM 144 C GLU A 10 79.574 -8.202 -1.260 1.00 1.41 C ATOM 145 O GLU A 10 79.467 -9.301 -1.768 1.00 1.54 O ATOM 146 CB GLU A 10 81.192 -6.438 -2.031 1.00 1.68 C ATOM 147 CG GLU A 10 81.933 -6.774 -3.327 1.00 2.16 C ATOM 148 CD GLU A 10 81.501 -5.805 -4.428 1.00 2.64 C ATOM 149 OE1 GLU A 10 80.890 -4.801 -4.101 1.00 3.13 O ATOM 150 OE2 GLU A 10 81.787 -6.082 -5.581 1.00 3.13 O ATOM 0 H GLU A 10 79.435 -5.070 -1.150 1.00 1.28 H new ATOM 0 HA GLU A 10 79.476 -7.216 -3.137 1.00 1.44 H new ATOM 0 HB2 GLU A 10 81.199 -5.361 -1.865 1.00 1.68 H new ATOM 0 HB3 GLU A 10 81.699 -6.895 -1.181 1.00 1.68 H new ATOM 0 HG2 GLU A 10 83.010 -6.707 -3.171 1.00 2.16 H new ATOM 0 HG3 GLU A 10 81.718 -7.800 -3.626 1.00 2.16 H new ATOM 157 N GLN A 11 79.542 -8.048 0.035 1.00 1.37 N ATOM 158 CA GLN A 11 79.372 -9.236 0.921 1.00 1.43 C ATOM 159 C GLN A 11 78.085 -9.983 0.563 1.00 1.24 C ATOM 160 O GLN A 11 78.037 -11.197 0.571 1.00 1.31 O ATOM 161 CB GLN A 11 79.284 -8.665 2.336 1.00 1.58 C ATOM 162 CG GLN A 11 80.547 -9.038 3.116 1.00 1.88 C ATOM 163 CD GLN A 11 80.924 -7.893 4.056 1.00 2.09 C ATOM 164 OE1 GLN A 11 80.405 -6.800 3.940 1.00 2.64 O ATOM 165 NE2 GLN A 11 81.812 -8.096 4.990 1.00 2.48 N ATOM 0 H GLN A 11 79.626 -7.154 0.518 1.00 1.37 H new ATOM 0 HA GLN A 11 80.191 -9.948 0.819 1.00 1.43 H new ATOM 0 HB2 GLN A 11 79.175 -7.581 2.296 1.00 1.58 H new ATOM 0 HB3 GLN A 11 78.402 -9.056 2.843 1.00 1.58 H new ATOM 0 HG2 GLN A 11 80.378 -9.951 3.687 1.00 1.88 H new ATOM 0 HG3 GLN A 11 81.366 -9.241 2.426 1.00 1.88 H new ATOM 0 HE21 GLN A 11 82.248 -9.013 5.088 1.00 2.48 H new ATOM 0 HE22 GLN A 11 82.070 -7.338 5.622 1.00 2.48 H new ATOM 174 N LEU A 12 77.041 -9.267 0.248 1.00 1.24 N ATOM 175 CA LEU A 12 75.758 -9.937 -0.111 1.00 1.13 C ATOM 176 C LEU A 12 75.964 -10.861 -1.314 1.00 1.02 C ATOM 177 O LEU A 12 76.585 -10.495 -2.292 1.00 1.28 O ATOM 178 CB LEU A 12 74.802 -8.798 -0.466 1.00 1.12 C ATOM 179 CG LEU A 12 74.560 -7.931 0.770 1.00 1.28 C ATOM 180 CD1 LEU A 12 73.891 -6.619 0.353 1.00 2.02 C ATOM 181 CD2 LEU A 12 73.649 -8.679 1.747 1.00 1.49 C ATOM 0 H LEU A 12 77.020 -8.248 0.223 1.00 1.24 H new ATOM 0 HA LEU A 12 75.372 -10.554 0.701 1.00 1.13 H new ATOM 0 HB2 LEU A 12 75.222 -8.194 -1.270 1.00 1.12 H new ATOM 0 HB3 LEU A 12 73.858 -9.202 -0.830 1.00 1.12 H new ATOM 0 HG LEU A 12 75.513 -7.715 1.253 1.00 1.28 H new ATOM 0 HD11 LEU A 12 73.719 -6.002 1.235 1.00 2.02 H new ATOM 0 HD12 LEU A 12 74.539 -6.085 -0.343 1.00 2.02 H new ATOM 0 HD13 LEU A 12 72.938 -6.834 -0.131 1.00 2.02 H new ATOM 0 HD21 LEU A 12 73.476 -8.062 2.628 1.00 1.49 H new ATOM 0 HD22 LEU A 12 72.697 -8.896 1.263 1.00 1.49 H new ATOM 0 HD23 LEU A 12 74.125 -9.613 2.046 1.00 1.49 H new ATOM 193 N THR A 13 75.447 -12.057 -1.249 1.00 0.93 N ATOM 194 CA THR A 13 75.614 -13.004 -2.389 1.00 0.93 C ATOM 195 C THR A 13 74.539 -12.754 -3.449 1.00 0.88 C ATOM 196 O THR A 13 73.432 -12.357 -3.142 1.00 0.86 O ATOM 197 CB THR A 13 75.450 -14.395 -1.775 1.00 1.03 C ATOM 198 OG1 THR A 13 74.643 -14.304 -0.609 1.00 1.13 O ATOM 199 CG2 THR A 13 76.823 -14.958 -1.406 1.00 1.20 C ATOM 0 H THR A 13 74.917 -12.420 -0.457 1.00 0.93 H new ATOM 0 HA THR A 13 76.578 -12.888 -2.884 1.00 0.93 H new ATOM 0 HB THR A 13 74.972 -15.057 -2.497 1.00 1.03 H new ATOM 0 HG1 THR A 13 74.535 -15.195 -0.215 1.00 1.13 H new ATOM 0 HG21 THR A 13 76.704 -15.949 -0.969 1.00 1.20 H new ATOM 0 HG22 THR A 13 77.440 -15.028 -2.302 1.00 1.20 H new ATOM 0 HG23 THR A 13 77.305 -14.298 -0.684 1.00 1.20 H new ATOM 207 N GLU A 14 74.855 -12.983 -4.693 1.00 0.88 N ATOM 208 CA GLU A 14 73.852 -12.758 -5.773 1.00 0.87 C ATOM 209 C GLU A 14 72.487 -13.308 -5.349 1.00 0.82 C ATOM 210 O GLU A 14 71.464 -12.690 -5.565 1.00 0.79 O ATOM 211 CB GLU A 14 74.390 -13.530 -6.979 1.00 0.99 C ATOM 212 CG GLU A 14 74.431 -12.606 -8.198 1.00 1.98 C ATOM 213 CD GLU A 14 74.616 -13.442 -9.465 1.00 2.36 C ATOM 214 OE1 GLU A 14 75.294 -14.453 -9.390 1.00 2.36 O ATOM 215 OE2 GLU A 14 74.078 -13.055 -10.489 1.00 3.17 O ATOM 0 H GLU A 14 75.765 -13.317 -5.010 1.00 0.88 H new ATOM 0 HA GLU A 14 73.713 -11.700 -5.995 1.00 0.87 H new ATOM 0 HB2 GLU A 14 75.388 -13.911 -6.764 1.00 0.99 H new ATOM 0 HB3 GLU A 14 73.756 -14.393 -7.184 1.00 0.99 H new ATOM 0 HG2 GLU A 14 73.508 -12.029 -8.262 1.00 1.98 H new ATOM 0 HG3 GLU A 14 75.248 -11.891 -8.099 1.00 1.98 H new ATOM 222 N GLU A 15 72.464 -14.466 -4.748 1.00 0.85 N ATOM 223 CA GLU A 15 71.165 -15.056 -4.311 1.00 0.84 C ATOM 224 C GLU A 15 70.394 -14.058 -3.441 1.00 0.76 C ATOM 225 O GLU A 15 69.225 -13.810 -3.654 1.00 0.70 O ATOM 226 CB GLU A 15 71.546 -16.294 -3.499 1.00 0.92 C ATOM 227 CG GLU A 15 70.428 -17.333 -3.595 1.00 1.49 C ATOM 228 CD GLU A 15 70.438 -18.210 -2.341 1.00 1.88 C ATOM 229 OE1 GLU A 15 71.110 -17.844 -1.392 1.00 2.07 O ATOM 230 OE2 GLU A 15 69.772 -19.232 -2.352 1.00 2.62 O ATOM 0 H GLU A 15 73.288 -15.030 -4.540 1.00 0.85 H new ATOM 0 HA GLU A 15 70.520 -15.304 -5.154 1.00 0.84 H new ATOM 0 HB2 GLU A 15 72.480 -16.714 -3.873 1.00 0.92 H new ATOM 0 HB3 GLU A 15 71.714 -16.021 -2.457 1.00 0.92 H new ATOM 0 HG2 GLU A 15 69.463 -16.836 -3.697 1.00 1.49 H new ATOM 0 HG3 GLU A 15 70.565 -17.949 -4.484 1.00 1.49 H new ATOM 237 N GLN A 16 71.041 -13.486 -2.462 1.00 0.79 N ATOM 238 CA GLN A 16 70.343 -12.506 -1.580 1.00 0.74 C ATOM 239 C GLN A 16 70.239 -11.147 -2.277 1.00 0.68 C ATOM 240 O GLN A 16 69.256 -10.444 -2.148 1.00 0.67 O ATOM 241 CB GLN A 16 71.217 -12.404 -0.331 1.00 0.79 C ATOM 242 CG GLN A 16 71.267 -13.762 0.373 1.00 0.88 C ATOM 243 CD GLN A 16 71.384 -13.551 1.884 1.00 1.70 C ATOM 244 OE1 GLN A 16 70.527 -12.941 2.491 1.00 2.53 O ATOM 245 NE2 GLN A 16 72.416 -14.034 2.519 1.00 2.20 N ATOM 0 H GLN A 16 72.021 -13.654 -2.235 1.00 0.79 H new ATOM 0 HA GLN A 16 69.326 -12.817 -1.340 1.00 0.74 H new ATOM 0 HB2 GLN A 16 72.224 -12.087 -0.604 1.00 0.79 H new ATOM 0 HB3 GLN A 16 70.817 -11.648 0.344 1.00 0.79 H new ATOM 0 HG2 GLN A 16 70.369 -14.335 0.144 1.00 0.88 H new ATOM 0 HG3 GLN A 16 72.116 -14.341 0.009 1.00 0.88 H new ATOM 0 HE21 GLN A 16 73.135 -14.546 2.008 1.00 2.20 H new ATOM 0 HE22 GLN A 16 72.504 -13.900 3.526 1.00 2.20 H new ATOM 254 N LYS A 17 71.247 -10.770 -3.017 1.00 0.69 N ATOM 255 CA LYS A 17 71.206 -9.457 -3.720 1.00 0.68 C ATOM 256 C LYS A 17 70.070 -9.441 -4.746 1.00 0.62 C ATOM 257 O LYS A 17 69.594 -8.397 -5.144 1.00 0.57 O ATOM 258 CB LYS A 17 72.561 -9.338 -4.418 1.00 0.79 C ATOM 259 CG LYS A 17 72.680 -7.962 -5.075 1.00 1.01 C ATOM 260 CD LYS A 17 73.628 -8.047 -6.274 1.00 1.53 C ATOM 261 CE LYS A 17 75.076 -8.068 -5.780 1.00 1.70 C ATOM 262 NZ LYS A 17 75.824 -7.223 -6.753 1.00 2.33 N ATOM 0 H LYS A 17 72.096 -11.315 -3.165 1.00 0.69 H new ATOM 0 HA LYS A 17 71.026 -8.628 -3.035 1.00 0.68 H new ATOM 0 HB2 LYS A 17 73.366 -9.479 -3.697 1.00 0.79 H new ATOM 0 HB3 LYS A 17 72.665 -10.121 -5.169 1.00 0.79 H new ATOM 0 HG2 LYS A 17 71.698 -7.616 -5.398 1.00 1.01 H new ATOM 0 HG3 LYS A 17 73.053 -7.234 -4.354 1.00 1.01 H new ATOM 0 HD2 LYS A 17 73.418 -8.945 -6.854 1.00 1.53 H new ATOM 0 HD3 LYS A 17 73.471 -7.196 -6.936 1.00 1.53 H new ATOM 0 HE2 LYS A 17 75.154 -7.670 -4.768 1.00 1.70 H new ATOM 0 HE3 LYS A 17 75.470 -9.084 -5.754 1.00 1.70 H new ATOM 0 HZ1 LYS A 17 76.828 -7.188 -6.482 1.00 2.33 H new ATOM 0 HZ2 LYS A 17 75.737 -7.631 -7.706 1.00 2.33 H new ATOM 0 HZ3 LYS A 17 75.431 -6.260 -6.751 1.00 2.33 H new ATOM 276 N ASN A 18 69.634 -10.592 -5.180 1.00 0.65 N ATOM 277 CA ASN A 18 68.529 -10.642 -6.182 1.00 0.64 C ATOM 278 C ASN A 18 67.191 -10.313 -5.514 1.00 0.58 C ATOM 279 O ASN A 18 66.380 -9.587 -6.054 1.00 0.56 O ATOM 280 CB ASN A 18 68.530 -12.080 -6.701 1.00 0.73 C ATOM 281 CG ASN A 18 68.987 -12.096 -8.160 1.00 0.91 C ATOM 282 OD1 ASN A 18 68.337 -11.533 -9.020 1.00 1.55 O ATOM 283 ND2 ASN A 18 70.087 -12.723 -8.481 1.00 1.35 N ATOM 0 H ASN A 18 69.994 -11.500 -4.885 1.00 0.65 H new ATOM 0 HA ASN A 18 68.668 -9.918 -6.985 1.00 0.64 H new ATOM 0 HB2 ASN A 18 69.194 -12.696 -6.094 1.00 0.73 H new ATOM 0 HB3 ASN A 18 67.531 -12.509 -6.617 1.00 0.73 H new ATOM 0 HD21 ASN A 18 70.400 -12.740 -9.452 1.00 1.35 H new ATOM 0 HD22 ASN A 18 70.633 -13.196 -7.761 1.00 1.35 H new ATOM 290 N GLU A 19 66.954 -10.843 -4.346 1.00 0.62 N ATOM 291 CA GLU A 19 65.666 -10.561 -3.647 1.00 0.64 C ATOM 292 C GLU A 19 65.395 -9.054 -3.624 1.00 0.58 C ATOM 293 O GLU A 19 64.289 -8.609 -3.857 1.00 0.61 O ATOM 294 CB GLU A 19 65.859 -11.096 -2.228 1.00 0.75 C ATOM 295 CG GLU A 19 65.048 -12.382 -2.052 1.00 1.47 C ATOM 296 CD GLU A 19 65.663 -13.225 -0.935 1.00 2.01 C ATOM 297 OE1 GLU A 19 65.480 -12.871 0.218 1.00 2.50 O ATOM 298 OE2 GLU A 19 66.308 -14.212 -1.250 1.00 2.64 O ATOM 0 H GLU A 19 67.595 -11.458 -3.845 1.00 0.62 H new ATOM 0 HA GLU A 19 64.815 -11.027 -4.144 1.00 0.64 H new ATOM 0 HB2 GLU A 19 66.915 -11.291 -2.042 1.00 0.75 H new ATOM 0 HB3 GLU A 19 65.540 -10.350 -1.500 1.00 0.75 H new ATOM 0 HG2 GLU A 19 64.012 -12.141 -1.812 1.00 1.47 H new ATOM 0 HG3 GLU A 19 65.036 -12.947 -2.984 1.00 1.47 H new ATOM 305 N PHE A 20 66.396 -8.265 -3.344 1.00 0.58 N ATOM 306 CA PHE A 20 66.193 -6.788 -3.306 1.00 0.59 C ATOM 307 C PHE A 20 65.979 -6.247 -4.724 1.00 0.53 C ATOM 308 O PHE A 20 65.166 -5.372 -4.948 1.00 0.54 O ATOM 309 CB PHE A 20 67.482 -6.225 -2.707 1.00 0.67 C ATOM 310 CG PHE A 20 67.467 -6.417 -1.209 1.00 1.04 C ATOM 311 CD1 PHE A 20 66.369 -5.981 -0.458 1.00 1.85 C ATOM 312 CD2 PHE A 20 68.552 -7.030 -0.572 1.00 1.87 C ATOM 313 CE1 PHE A 20 66.356 -6.159 0.930 1.00 2.52 C ATOM 314 CE2 PHE A 20 68.538 -7.209 0.817 1.00 2.57 C ATOM 315 CZ PHE A 20 67.440 -6.773 1.568 1.00 2.67 C ATOM 0 H PHE A 20 67.345 -8.578 -3.140 1.00 0.58 H new ATOM 0 HA PHE A 20 65.316 -6.507 -2.722 1.00 0.59 H new ATOM 0 HB2 PHE A 20 68.347 -6.728 -3.140 1.00 0.67 H new ATOM 0 HB3 PHE A 20 67.575 -5.166 -2.948 1.00 0.67 H new ATOM 0 HD1 PHE A 20 65.532 -5.507 -0.950 1.00 1.85 H new ATOM 0 HD2 PHE A 20 69.400 -7.365 -1.151 1.00 1.87 H new ATOM 0 HE1 PHE A 20 65.509 -5.822 1.509 1.00 2.52 H new ATOM 0 HE2 PHE A 20 69.374 -7.683 1.309 1.00 2.57 H new ATOM 0 HZ PHE A 20 67.429 -6.910 2.639 1.00 2.67 H new ATOM 325 N LYS A 21 66.703 -6.759 -5.680 1.00 0.53 N ATOM 326 CA LYS A 21 66.541 -6.273 -7.080 1.00 0.53 C ATOM 327 C LYS A 21 65.061 -6.278 -7.477 1.00 0.50 C ATOM 328 O LYS A 21 64.532 -5.292 -7.951 1.00 0.63 O ATOM 329 CB LYS A 21 67.328 -7.265 -7.938 1.00 0.61 C ATOM 330 CG LYS A 21 67.127 -6.932 -9.417 1.00 0.68 C ATOM 331 CD LYS A 21 66.908 -8.225 -10.206 1.00 1.26 C ATOM 332 CE LYS A 21 66.757 -7.896 -11.693 1.00 1.85 C ATOM 333 NZ LYS A 21 65.352 -7.426 -11.841 1.00 1.94 N ATOM 0 H LYS A 21 67.400 -7.493 -5.553 1.00 0.53 H new ATOM 0 HA LYS A 21 66.899 -5.251 -7.204 1.00 0.53 H new ATOM 0 HB2 LYS A 21 68.387 -7.220 -7.685 1.00 0.61 H new ATOM 0 HB3 LYS A 21 66.994 -8.283 -7.735 1.00 0.61 H new ATOM 0 HG2 LYS A 21 66.270 -6.270 -9.538 1.00 0.68 H new ATOM 0 HG3 LYS A 21 67.997 -6.401 -9.803 1.00 0.68 H new ATOM 0 HD2 LYS A 21 67.749 -8.902 -10.056 1.00 1.26 H new ATOM 0 HD3 LYS A 21 66.017 -8.738 -9.844 1.00 1.26 H new ATOM 0 HE2 LYS A 21 67.465 -7.127 -12.001 1.00 1.85 H new ATOM 0 HE3 LYS A 21 66.948 -8.772 -12.313 1.00 1.85 H new ATOM 0 HZ1 LYS A 21 64.824 -8.093 -12.439 1.00 1.94 H new ATOM 0 HZ2 LYS A 21 64.904 -7.371 -10.904 1.00 1.94 H new ATOM 0 HZ3 LYS A 21 65.346 -6.485 -12.283 1.00 1.94 H new ATOM 347 N ALA A 22 64.391 -7.381 -7.287 1.00 0.51 N ATOM 348 CA ALA A 22 62.947 -7.449 -7.653 1.00 0.60 C ATOM 349 C ALA A 22 62.122 -6.551 -6.728 1.00 0.51 C ATOM 350 O ALA A 22 61.032 -6.133 -7.065 1.00 0.50 O ATOM 351 CB ALA A 22 62.558 -8.915 -7.461 1.00 0.76 C ATOM 0 H ALA A 22 64.780 -8.238 -6.894 1.00 0.51 H new ATOM 0 HA ALA A 22 62.764 -7.108 -8.672 1.00 0.60 H new ATOM 0 HB1 ALA A 22 61.505 -9.048 -7.711 1.00 0.76 H new ATOM 0 HB2 ALA A 22 63.168 -9.541 -8.112 1.00 0.76 H new ATOM 0 HB3 ALA A 22 62.723 -9.202 -6.423 1.00 0.76 H new ATOM 357 N ALA A 23 62.632 -6.250 -5.566 1.00 0.51 N ATOM 358 CA ALA A 23 61.874 -5.379 -4.622 1.00 0.47 C ATOM 359 C ALA A 23 62.192 -3.907 -4.890 1.00 0.43 C ATOM 360 O ALA A 23 61.534 -3.018 -4.388 1.00 0.46 O ATOM 361 CB ALA A 23 62.358 -5.787 -3.232 1.00 0.58 C ATOM 0 H ALA A 23 63.540 -6.569 -5.229 1.00 0.51 H new ATOM 0 HA ALA A 23 60.795 -5.495 -4.728 1.00 0.47 H new ATOM 0 HB1 ALA A 23 61.845 -5.189 -2.478 1.00 0.58 H new ATOM 0 HB2 ALA A 23 62.142 -6.843 -3.067 1.00 0.58 H new ATOM 0 HB3 ALA A 23 63.433 -5.621 -3.158 1.00 0.58 H new ATOM 367 N PHE A 24 63.198 -3.642 -5.676 1.00 0.54 N ATOM 368 CA PHE A 24 63.558 -2.228 -5.974 1.00 0.56 C ATOM 369 C PHE A 24 62.719 -1.706 -7.144 1.00 0.56 C ATOM 370 O PHE A 24 62.149 -0.635 -7.082 1.00 0.60 O ATOM 371 CB PHE A 24 65.038 -2.273 -6.350 1.00 0.66 C ATOM 372 CG PHE A 24 65.488 -0.895 -6.765 1.00 0.60 C ATOM 373 CD1 PHE A 24 65.913 0.022 -5.798 1.00 1.24 C ATOM 374 CD2 PHE A 24 65.478 -0.536 -8.117 1.00 1.45 C ATOM 375 CE1 PHE A 24 66.327 1.301 -6.182 1.00 1.24 C ATOM 376 CE2 PHE A 24 65.893 0.744 -8.502 1.00 1.61 C ATOM 377 CZ PHE A 24 66.318 1.663 -7.534 1.00 0.94 C ATOM 0 H PHE A 24 63.787 -4.344 -6.125 1.00 0.54 H new ATOM 0 HA PHE A 24 63.371 -1.563 -5.130 1.00 0.56 H new ATOM 0 HB2 PHE A 24 65.630 -2.622 -5.504 1.00 0.66 H new ATOM 0 HB3 PHE A 24 65.197 -2.981 -7.164 1.00 0.66 H new ATOM 0 HD1 PHE A 24 65.921 -0.258 -4.755 1.00 1.24 H new ATOM 0 HD2 PHE A 24 65.151 -1.245 -8.863 1.00 1.45 H new ATOM 0 HE1 PHE A 24 66.654 2.010 -5.435 1.00 1.24 H new ATOM 0 HE2 PHE A 24 65.886 1.023 -9.545 1.00 1.61 H new ATOM 0 HZ PHE A 24 66.639 2.651 -7.831 1.00 0.94 H new ATOM 387 N ASP A 25 62.640 -2.456 -8.210 1.00 0.58 N ATOM 388 CA ASP A 25 61.838 -2.004 -9.383 1.00 0.64 C ATOM 389 C ASP A 25 60.355 -1.914 -9.012 1.00 0.66 C ATOM 390 O ASP A 25 59.545 -1.413 -9.767 1.00 0.76 O ATOM 391 CB ASP A 25 62.057 -3.079 -10.448 1.00 0.68 C ATOM 392 CG ASP A 25 61.553 -2.571 -11.800 1.00 1.05 C ATOM 393 OD1 ASP A 25 60.733 -1.668 -11.802 1.00 1.58 O ATOM 394 OD2 ASP A 25 61.996 -3.092 -12.810 1.00 1.78 O ATOM 0 H ASP A 25 63.096 -3.362 -8.319 1.00 0.58 H new ATOM 0 HA ASP A 25 62.138 -1.015 -9.730 1.00 0.64 H new ATOM 0 HB2 ASP A 25 63.116 -3.330 -10.514 1.00 0.68 H new ATOM 0 HB3 ASP A 25 61.530 -3.992 -10.172 1.00 0.68 H new ATOM 399 N ILE A 26 59.994 -2.400 -7.858 1.00 0.61 N ATOM 400 CA ILE A 26 58.565 -2.351 -7.440 1.00 0.67 C ATOM 401 C ILE A 26 58.063 -0.904 -7.384 1.00 0.73 C ATOM 402 O ILE A 26 56.881 -0.646 -7.500 1.00 0.99 O ATOM 403 CB ILE A 26 58.541 -2.978 -6.046 1.00 0.70 C ATOM 404 CG1 ILE A 26 59.102 -4.400 -6.117 1.00 0.66 C ATOM 405 CG2 ILE A 26 57.101 -3.023 -5.531 1.00 0.83 C ATOM 406 CD1 ILE A 26 58.370 -5.186 -7.206 1.00 0.84 C ATOM 0 H ILE A 26 60.628 -2.830 -7.185 1.00 0.61 H new ATOM 0 HA ILE A 26 57.918 -2.877 -8.142 1.00 0.67 H new ATOM 0 HB ILE A 26 59.150 -2.380 -5.368 1.00 0.70 H new ATOM 0 HG12 ILE A 26 60.170 -4.370 -6.332 1.00 0.66 H new ATOM 0 HG13 ILE A 26 58.984 -4.897 -5.154 1.00 0.66 H new ATOM 0 HG21 ILE A 26 57.084 -3.470 -4.537 1.00 0.83 H new ATOM 0 HG22 ILE A 26 56.701 -2.010 -5.480 1.00 0.83 H new ATOM 0 HG23 ILE A 26 56.491 -3.621 -6.208 1.00 0.83 H new ATOM 0 HD11 ILE A 26 58.771 -6.199 -7.255 1.00 0.84 H new ATOM 0 HD12 ILE A 26 57.306 -5.228 -6.972 1.00 0.84 H new ATOM 0 HD13 ILE A 26 58.511 -4.693 -8.168 1.00 0.84 H new ATOM 418 N PHE A 27 58.942 0.045 -7.199 1.00 0.57 N ATOM 419 CA PHE A 27 58.487 1.464 -7.129 1.00 0.63 C ATOM 420 C PHE A 27 59.453 2.393 -7.874 1.00 0.59 C ATOM 421 O PHE A 27 60.026 3.295 -7.296 1.00 0.67 O ATOM 422 CB PHE A 27 58.466 1.796 -5.636 1.00 0.70 C ATOM 423 CG PHE A 27 57.275 1.130 -4.990 1.00 0.67 C ATOM 424 CD1 PHE A 27 56.043 1.793 -4.940 1.00 1.44 C ATOM 425 CD2 PHE A 27 57.402 -0.153 -4.441 1.00 1.17 C ATOM 426 CE1 PHE A 27 54.938 1.175 -4.343 1.00 1.65 C ATOM 427 CE2 PHE A 27 56.297 -0.772 -3.844 1.00 1.20 C ATOM 428 CZ PHE A 27 55.065 -0.108 -3.795 1.00 1.09 C ATOM 0 H PHE A 27 59.946 -0.099 -7.094 1.00 0.57 H new ATOM 0 HA PHE A 27 57.512 1.600 -7.598 1.00 0.63 H new ATOM 0 HB2 PHE A 27 59.387 1.455 -5.164 1.00 0.70 H new ATOM 0 HB3 PHE A 27 58.415 2.875 -5.493 1.00 0.70 H new ATOM 0 HD1 PHE A 27 55.945 2.782 -5.362 1.00 1.44 H new ATOM 0 HD2 PHE A 27 58.352 -0.665 -4.478 1.00 1.17 H new ATOM 0 HE1 PHE A 27 53.988 1.687 -4.305 1.00 1.65 H new ATOM 0 HE2 PHE A 27 56.395 -1.761 -3.421 1.00 1.20 H new ATOM 0 HZ PHE A 27 54.213 -0.585 -3.335 1.00 1.09 H new ATOM 438 N VAL A 28 59.625 2.192 -9.152 1.00 0.58 N ATOM 439 CA VAL A 28 60.539 3.079 -9.930 1.00 0.59 C ATOM 440 C VAL A 28 59.745 4.259 -10.500 1.00 0.64 C ATOM 441 O VAL A 28 60.100 4.837 -11.508 1.00 0.73 O ATOM 442 CB VAL A 28 61.087 2.197 -11.054 1.00 0.60 C ATOM 443 CG1 VAL A 28 61.854 3.055 -12.061 1.00 1.41 C ATOM 444 CG2 VAL A 28 62.031 1.150 -10.460 1.00 1.37 C ATOM 0 H VAL A 28 59.173 1.453 -9.691 1.00 0.58 H new ATOM 0 HA VAL A 28 61.342 3.495 -9.322 1.00 0.59 H new ATOM 0 HB VAL A 28 60.258 1.703 -11.560 1.00 0.60 H new ATOM 0 HG11 VAL A 28 62.242 2.421 -12.859 1.00 1.41 H new ATOM 0 HG12 VAL A 28 61.185 3.804 -12.485 1.00 1.41 H new ATOM 0 HG13 VAL A 28 62.683 3.553 -11.558 1.00 1.41 H new ATOM 0 HG21 VAL A 28 62.423 0.520 -11.258 1.00 1.37 H new ATOM 0 HG22 VAL A 28 62.856 1.650 -9.953 1.00 1.37 H new ATOM 0 HG23 VAL A 28 61.487 0.533 -9.745 1.00 1.37 H new ATOM 454 N LEU A 29 58.665 4.611 -9.855 1.00 0.75 N ATOM 455 CA LEU A 29 57.822 5.745 -10.338 1.00 0.91 C ATOM 456 C LEU A 29 58.688 6.873 -10.902 1.00 1.10 C ATOM 457 O LEU A 29 59.270 7.651 -10.172 1.00 1.54 O ATOM 458 CB LEU A 29 57.065 6.224 -9.098 1.00 1.17 C ATOM 459 CG LEU A 29 55.829 7.014 -9.529 1.00 1.49 C ATOM 460 CD1 LEU A 29 54.750 6.900 -8.450 1.00 2.09 C ATOM 461 CD2 LEU A 29 56.205 8.485 -9.719 1.00 1.73 C ATOM 0 H LEU A 29 58.327 4.157 -9.006 1.00 0.75 H new ATOM 0 HA LEU A 29 57.154 5.439 -11.143 1.00 0.91 H new ATOM 0 HB2 LEU A 29 56.770 5.371 -8.487 1.00 1.17 H new ATOM 0 HB3 LEU A 29 57.712 6.848 -8.482 1.00 1.17 H new ATOM 0 HG LEU A 29 55.449 6.611 -10.468 1.00 1.49 H new ATOM 0 HD11 LEU A 29 53.868 7.463 -8.756 1.00 2.09 H new ATOM 0 HD12 LEU A 29 54.482 5.852 -8.313 1.00 2.09 H new ATOM 0 HD13 LEU A 29 55.130 7.303 -7.511 1.00 2.09 H new ATOM 0 HD21 LEU A 29 55.324 9.049 -10.026 1.00 1.73 H new ATOM 0 HD22 LEU A 29 56.584 8.888 -8.780 1.00 1.73 H new ATOM 0 HD23 LEU A 29 56.975 8.568 -10.486 1.00 1.73 H new ATOM 473 N GLY A 30 58.768 6.971 -12.200 1.00 1.47 N ATOM 474 CA GLY A 30 59.586 8.052 -12.822 1.00 1.89 C ATOM 475 C GLY A 30 61.023 7.982 -12.305 1.00 1.94 C ATOM 476 O GLY A 30 61.716 7.004 -12.498 1.00 2.46 O ATOM 0 H GLY A 30 58.301 6.348 -12.859 1.00 1.47 H new ATOM 0 HA2 GLY A 30 59.576 7.949 -13.907 1.00 1.89 H new ATOM 0 HA3 GLY A 30 59.154 9.026 -12.590 1.00 1.89 H new ATOM 480 N ALA A 31 61.477 9.017 -11.653 1.00 1.89 N ATOM 481 CA ALA A 31 62.873 9.016 -11.127 1.00 2.14 C ATOM 482 C ALA A 31 63.870 9.044 -12.290 1.00 2.28 C ATOM 483 O ALA A 31 63.585 8.578 -13.374 1.00 2.46 O ATOM 484 CB ALA A 31 63.001 7.714 -10.337 1.00 1.97 C ATOM 0 H ALA A 31 60.942 9.864 -11.461 1.00 1.89 H new ATOM 0 HA ALA A 31 63.083 9.886 -10.506 1.00 2.14 H new ATOM 0 HB1 ALA A 31 64.004 7.640 -9.917 1.00 1.97 H new ATOM 0 HB2 ALA A 31 62.268 7.705 -9.530 1.00 1.97 H new ATOM 0 HB3 ALA A 31 62.822 6.867 -11.000 1.00 1.97 H new ATOM 490 N GLU A 32 65.034 9.593 -12.074 1.00 2.73 N ATOM 491 CA GLU A 32 66.045 9.655 -13.170 1.00 2.98 C ATOM 492 C GLU A 32 66.079 8.333 -13.942 1.00 2.33 C ATOM 493 O GLU A 32 66.025 8.311 -15.155 1.00 2.34 O ATOM 494 CB GLU A 32 67.380 9.898 -12.465 1.00 3.71 C ATOM 495 CG GLU A 32 68.324 10.649 -13.406 1.00 4.48 C ATOM 496 CD GLU A 32 69.773 10.322 -13.044 1.00 5.14 C ATOM 497 OE1 GLU A 32 70.042 10.133 -11.869 1.00 5.38 O ATOM 498 OE2 GLU A 32 70.592 10.266 -13.948 1.00 5.71 O ATOM 0 H GLU A 32 65.329 10.001 -11.187 1.00 2.73 H new ATOM 0 HA GLU A 32 65.817 10.437 -13.894 1.00 2.98 H new ATOM 0 HB2 GLU A 32 67.223 10.475 -11.554 1.00 3.71 H new ATOM 0 HB3 GLU A 32 67.825 8.948 -12.168 1.00 3.71 H new ATOM 0 HG2 GLU A 32 68.124 10.367 -14.440 1.00 4.48 H new ATOM 0 HG3 GLU A 32 68.152 11.723 -13.329 1.00 4.48 H new ATOM 505 N ASP A 33 66.166 7.231 -13.248 1.00 2.13 N ATOM 506 CA ASP A 33 66.202 5.913 -13.947 1.00 2.25 C ATOM 507 C ASP A 33 66.253 4.775 -12.925 1.00 1.67 C ATOM 508 O ASP A 33 67.199 4.643 -12.176 1.00 2.00 O ATOM 509 CB ASP A 33 67.483 5.942 -14.781 1.00 3.20 C ATOM 510 CG ASP A 33 68.690 6.113 -13.857 1.00 3.87 C ATOM 511 OD1 ASP A 33 68.911 7.224 -13.404 1.00 4.49 O ATOM 512 OD2 ASP A 33 69.373 5.130 -13.619 1.00 4.16 O ATOM 0 H ASP A 33 66.214 7.185 -12.230 1.00 2.13 H new ATOM 0 HA ASP A 33 65.318 5.748 -14.563 1.00 2.25 H new ATOM 0 HB2 ASP A 33 67.578 5.019 -15.353 1.00 3.20 H new ATOM 0 HB3 ASP A 33 67.443 6.760 -15.500 1.00 3.20 H new ATOM 517 N GLY A 34 65.241 3.953 -12.890 1.00 1.10 N ATOM 518 CA GLY A 34 65.234 2.825 -11.916 1.00 1.18 C ATOM 519 C GLY A 34 65.512 3.363 -10.512 1.00 0.92 C ATOM 520 O GLY A 34 66.495 3.016 -9.888 1.00 1.03 O ATOM 0 H GLY A 34 64.420 4.013 -13.492 1.00 1.10 H new ATOM 0 HA2 GLY A 34 64.270 2.317 -11.938 1.00 1.18 H new ATOM 0 HA3 GLY A 34 65.989 2.088 -12.191 1.00 1.18 H new ATOM 524 N CYS A 35 64.652 4.205 -10.009 1.00 0.78 N ATOM 525 CA CYS A 35 64.861 4.765 -8.643 1.00 0.68 C ATOM 526 C CYS A 35 63.510 4.957 -7.948 1.00 0.69 C ATOM 527 O CYS A 35 62.542 5.364 -8.559 1.00 0.89 O ATOM 528 CB CYS A 35 65.548 6.113 -8.866 1.00 0.78 C ATOM 529 SG CYS A 35 67.234 5.841 -9.465 1.00 1.27 S ATOM 0 H CYS A 35 63.811 4.530 -10.486 1.00 0.78 H new ATOM 0 HA CYS A 35 65.458 4.108 -8.010 1.00 0.68 H new ATOM 0 HB2 CYS A 35 64.985 6.705 -9.588 1.00 0.78 H new ATOM 0 HB3 CYS A 35 65.569 6.681 -7.936 1.00 0.78 H new ATOM 0 HG CYS A 35 67.205 5.578 -10.738 1.00 1.27 H new ATOM 535 N ILE A 36 63.434 4.665 -6.680 1.00 0.57 N ATOM 536 CA ILE A 36 62.139 4.830 -5.960 1.00 0.57 C ATOM 537 C ILE A 36 62.175 6.079 -5.077 1.00 0.50 C ATOM 538 O ILE A 36 63.220 6.647 -4.828 1.00 0.60 O ATOM 539 CB ILE A 36 61.994 3.570 -5.107 1.00 0.63 C ATOM 540 CG1 ILE A 36 63.077 3.557 -4.026 1.00 0.60 C ATOM 541 CG2 ILE A 36 62.145 2.334 -5.994 1.00 0.72 C ATOM 542 CD1 ILE A 36 62.704 2.546 -2.941 1.00 0.75 C ATOM 0 H ILE A 36 64.208 4.321 -6.112 1.00 0.57 H new ATOM 0 HA ILE A 36 61.301 4.955 -6.646 1.00 0.57 H new ATOM 0 HB ILE A 36 61.011 3.562 -4.636 1.00 0.63 H new ATOM 0 HG12 ILE A 36 64.040 3.297 -4.465 1.00 0.60 H new ATOM 0 HG13 ILE A 36 63.183 4.551 -3.591 1.00 0.60 H new ATOM 0 HG21 ILE A 36 62.042 1.435 -5.386 1.00 0.72 H new ATOM 0 HG22 ILE A 36 61.373 2.342 -6.764 1.00 0.72 H new ATOM 0 HG23 ILE A 36 63.128 2.342 -6.465 1.00 0.72 H new ATOM 0 HD11 ILE A 36 63.476 2.537 -2.171 1.00 0.75 H new ATOM 0 HD12 ILE A 36 61.750 2.826 -2.495 1.00 0.75 H new ATOM 0 HD13 ILE A 36 62.620 1.553 -3.382 1.00 0.75 H new ATOM 554 N SER A 37 61.039 6.511 -4.602 1.00 0.54 N ATOM 555 CA SER A 37 61.003 7.724 -3.734 1.00 0.50 C ATOM 556 C SER A 37 61.228 7.333 -2.272 1.00 0.48 C ATOM 557 O SER A 37 60.844 6.266 -1.839 1.00 0.60 O ATOM 558 CB SER A 37 59.604 8.306 -3.924 1.00 0.55 C ATOM 559 OG SER A 37 59.638 9.705 -3.672 1.00 1.02 O ATOM 0 H SER A 37 60.133 6.077 -4.777 1.00 0.54 H new ATOM 0 HA SER A 37 61.781 8.442 -3.994 1.00 0.50 H new ATOM 0 HB2 SER A 37 59.254 8.116 -4.939 1.00 0.55 H new ATOM 0 HB3 SER A 37 58.901 7.820 -3.248 1.00 0.55 H new ATOM 0 HG SER A 37 58.742 10.081 -3.795 1.00 1.02 H new ATOM 565 N THR A 38 61.847 8.191 -1.508 1.00 0.48 N ATOM 566 CA THR A 38 62.094 7.867 -0.073 1.00 0.53 C ATOM 567 C THR A 38 60.794 7.413 0.596 1.00 0.53 C ATOM 568 O THR A 38 60.784 6.501 1.399 1.00 0.59 O ATOM 569 CB THR A 38 62.588 9.174 0.549 1.00 0.64 C ATOM 570 OG1 THR A 38 61.635 10.200 0.312 1.00 0.62 O ATOM 571 CG2 THR A 38 63.928 9.566 -0.076 1.00 0.85 C ATOM 0 H THR A 38 62.192 9.101 -1.814 1.00 0.48 H new ATOM 0 HA THR A 38 62.815 7.059 0.050 1.00 0.53 H new ATOM 0 HB THR A 38 62.717 9.038 1.623 1.00 0.64 H new ATOM 0 HG1 THR A 38 61.431 10.658 1.154 1.00 0.62 H new ATOM 0 HG21 THR A 38 64.278 10.498 0.369 1.00 0.85 H new ATOM 0 HG22 THR A 38 64.659 8.779 0.108 1.00 0.85 H new ATOM 0 HG23 THR A 38 63.803 9.701 -1.150 1.00 0.85 H new ATOM 579 N LYS A 39 59.698 8.044 0.272 1.00 0.60 N ATOM 580 CA LYS A 39 58.399 7.649 0.891 1.00 0.73 C ATOM 581 C LYS A 39 58.011 6.234 0.452 1.00 0.66 C ATOM 582 O LYS A 39 57.378 5.500 1.184 1.00 0.87 O ATOM 583 CB LYS A 39 57.386 8.668 0.370 1.00 0.90 C ATOM 584 CG LYS A 39 57.771 10.067 0.858 1.00 1.78 C ATOM 585 CD LYS A 39 57.997 10.985 -0.345 1.00 2.12 C ATOM 586 CE LYS A 39 58.327 12.397 0.144 1.00 2.70 C ATOM 587 NZ LYS A 39 59.711 12.657 -0.340 1.00 2.96 N ATOM 0 H LYS A 39 59.645 8.815 -0.394 1.00 0.60 H new ATOM 0 HA LYS A 39 58.447 7.641 1.980 1.00 0.73 H new ATOM 0 HB2 LYS A 39 57.360 8.646 -0.719 1.00 0.90 H new ATOM 0 HB3 LYS A 39 56.385 8.412 0.718 1.00 0.90 H new ATOM 0 HG2 LYS A 39 56.983 10.471 1.494 1.00 1.78 H new ATOM 0 HG3 LYS A 39 58.675 10.016 1.464 1.00 1.78 H new ATOM 0 HD2 LYS A 39 58.812 10.602 -0.960 1.00 2.12 H new ATOM 0 HD3 LYS A 39 57.106 11.005 -0.973 1.00 2.12 H new ATOM 0 HE2 LYS A 39 57.625 13.128 -0.257 1.00 2.70 H new ATOM 0 HE3 LYS A 39 58.270 12.462 1.231 1.00 2.70 H new ATOM 0 HZ1 LYS A 39 60.079 13.521 0.108 1.00 2.96 H new ATOM 0 HZ2 LYS A 39 60.322 11.852 -0.094 1.00 2.96 H new ATOM 0 HZ3 LYS A 39 59.700 12.780 -1.373 1.00 2.96 H new ATOM 601 N GLU A 40 58.387 5.846 -0.736 1.00 0.52 N ATOM 602 CA GLU A 40 58.039 4.479 -1.218 1.00 0.56 C ATOM 603 C GLU A 40 59.013 3.450 -0.639 1.00 0.52 C ATOM 604 O GLU A 40 58.652 2.321 -0.372 1.00 0.59 O ATOM 605 CB GLU A 40 58.173 4.551 -2.741 1.00 0.71 C ATOM 606 CG GLU A 40 57.178 5.573 -3.293 1.00 1.06 C ATOM 607 CD GLU A 40 55.757 5.018 -3.180 1.00 1.41 C ATOM 608 OE1 GLU A 40 55.294 4.855 -2.064 1.00 2.23 O ATOM 609 OE2 GLU A 40 55.156 4.767 -4.212 1.00 1.60 O ATOM 0 H GLU A 40 58.920 6.416 -1.393 1.00 0.52 H new ATOM 0 HA GLU A 40 57.038 4.174 -0.911 1.00 0.56 H new ATOM 0 HB2 GLU A 40 59.190 4.833 -3.014 1.00 0.71 H new ATOM 0 HB3 GLU A 40 57.985 3.571 -3.180 1.00 0.71 H new ATOM 0 HG2 GLU A 40 57.259 6.509 -2.741 1.00 1.06 H new ATOM 0 HG3 GLU A 40 57.410 5.796 -4.334 1.00 1.06 H new ATOM 616 N LEU A 41 60.245 3.833 -0.438 1.00 0.51 N ATOM 617 CA LEU A 41 61.240 2.876 0.128 1.00 0.54 C ATOM 618 C LEU A 41 60.680 2.225 1.395 1.00 0.56 C ATOM 619 O LEU A 41 60.726 1.021 1.558 1.00 0.70 O ATOM 620 CB LEU A 41 62.465 3.730 0.459 1.00 0.62 C ATOM 621 CG LEU A 41 63.519 2.864 1.153 1.00 0.64 C ATOM 622 CD1 LEU A 41 64.774 2.792 0.282 1.00 1.18 C ATOM 623 CD2 LEU A 41 63.875 3.483 2.507 1.00 1.40 C ATOM 0 H LEU A 41 60.605 4.765 -0.641 1.00 0.51 H new ATOM 0 HA LEU A 41 61.481 2.070 -0.564 1.00 0.54 H new ATOM 0 HB2 LEU A 41 62.877 4.162 -0.453 1.00 0.62 H new ATOM 0 HB3 LEU A 41 62.179 4.560 1.104 1.00 0.62 H new ATOM 0 HG LEU A 41 63.122 1.860 1.304 1.00 0.64 H new ATOM 0 HD11 LEU A 41 65.525 2.175 0.776 1.00 1.18 H new ATOM 0 HD12 LEU A 41 64.522 2.353 -0.684 1.00 1.18 H new ATOM 0 HD13 LEU A 41 65.171 3.796 0.132 1.00 1.18 H new ATOM 0 HD21 LEU A 41 64.626 2.867 3.002 1.00 1.40 H new ATOM 0 HD22 LEU A 41 64.272 4.487 2.355 1.00 1.40 H new ATOM 0 HD23 LEU A 41 62.981 3.536 3.129 1.00 1.40 H new ATOM 635 N GLY A 42 60.148 3.010 2.292 1.00 0.57 N ATOM 636 CA GLY A 42 59.584 2.434 3.544 1.00 0.60 C ATOM 637 C GLY A 42 58.755 1.194 3.202 1.00 0.55 C ATOM 638 O GLY A 42 59.020 0.108 3.679 1.00 0.57 O ATOM 0 H GLY A 42 60.080 4.025 2.211 1.00 0.57 H new ATOM 0 HA2 GLY A 42 60.388 2.170 4.231 1.00 0.60 H new ATOM 0 HA3 GLY A 42 58.963 3.173 4.050 1.00 0.60 H new ATOM 642 N LYS A 43 57.755 1.348 2.378 1.00 0.57 N ATOM 643 CA LYS A 43 56.911 0.177 2.002 1.00 0.58 C ATOM 644 C LYS A 43 57.783 -0.927 1.397 1.00 0.56 C ATOM 645 O LYS A 43 57.513 -2.101 1.554 1.00 0.60 O ATOM 646 CB LYS A 43 55.927 0.716 0.963 1.00 0.65 C ATOM 647 CG LYS A 43 54.529 0.795 1.580 1.00 0.99 C ATOM 648 CD LYS A 43 53.690 1.823 0.819 1.00 1.28 C ATOM 649 CE LYS A 43 53.338 1.274 -0.566 1.00 1.53 C ATOM 650 NZ LYS A 43 52.049 1.929 -0.923 1.00 1.86 N ATOM 0 H LYS A 43 57.485 2.233 1.949 1.00 0.57 H new ATOM 0 HA LYS A 43 56.398 -0.258 2.860 1.00 0.58 H new ATOM 0 HB2 LYS A 43 56.243 1.703 0.624 1.00 0.65 H new ATOM 0 HB3 LYS A 43 55.914 0.067 0.087 1.00 0.65 H new ATOM 0 HG2 LYS A 43 54.048 -0.182 1.542 1.00 0.99 H new ATOM 0 HG3 LYS A 43 54.600 1.075 2.631 1.00 0.99 H new ATOM 0 HD2 LYS A 43 52.779 2.047 1.375 1.00 1.28 H new ATOM 0 HD3 LYS A 43 54.242 2.758 0.721 1.00 1.28 H new ATOM 0 HE2 LYS A 43 54.115 1.509 -1.293 1.00 1.53 H new ATOM 0 HE3 LYS A 43 53.237 0.189 -0.547 1.00 1.53 H new ATOM 0 HZ1 LYS A 43 51.742 1.603 -1.861 1.00 1.86 H new ATOM 0 HZ2 LYS A 43 51.327 1.682 -0.217 1.00 1.86 H new ATOM 0 HZ3 LYS A 43 52.177 2.961 -0.940 1.00 1.86 H new ATOM 664 N VAL A 44 58.828 -0.559 0.707 1.00 0.54 N ATOM 665 CA VAL A 44 59.718 -1.583 0.091 1.00 0.56 C ATOM 666 C VAL A 44 60.677 -2.151 1.146 1.00 0.59 C ATOM 667 O VAL A 44 61.216 -3.229 0.993 1.00 0.57 O ATOM 668 CB VAL A 44 60.485 -0.827 -0.999 1.00 0.59 C ATOM 669 CG1 VAL A 44 61.768 -1.580 -1.358 1.00 1.36 C ATOM 670 CG2 VAL A 44 59.605 -0.707 -2.245 1.00 1.36 C ATOM 0 H VAL A 44 59.104 0.409 0.543 1.00 0.54 H new ATOM 0 HA VAL A 44 59.166 -2.430 -0.316 1.00 0.56 H new ATOM 0 HB VAL A 44 60.745 0.165 -0.630 1.00 0.59 H new ATOM 0 HG11 VAL A 44 62.305 -1.034 -2.133 1.00 1.36 H new ATOM 0 HG12 VAL A 44 62.398 -1.668 -0.473 1.00 1.36 H new ATOM 0 HG13 VAL A 44 61.516 -2.575 -1.724 1.00 1.36 H new ATOM 0 HG21 VAL A 44 60.147 -0.170 -3.023 1.00 1.36 H new ATOM 0 HG22 VAL A 44 59.346 -1.703 -2.605 1.00 1.36 H new ATOM 0 HG23 VAL A 44 58.694 -0.163 -1.996 1.00 1.36 H new ATOM 680 N MET A 45 60.892 -1.433 2.214 1.00 0.74 N ATOM 681 CA MET A 45 61.814 -1.933 3.276 1.00 0.84 C ATOM 682 C MET A 45 61.045 -2.785 4.290 1.00 0.86 C ATOM 683 O MET A 45 61.591 -3.679 4.905 1.00 0.89 O ATOM 684 CB MET A 45 62.369 -0.673 3.941 1.00 0.96 C ATOM 685 CG MET A 45 63.628 -0.218 3.200 1.00 1.12 C ATOM 686 SD MET A 45 65.093 -0.732 4.128 1.00 1.48 S ATOM 687 CE MET A 45 65.375 0.832 4.993 1.00 0.73 C ATOM 0 H MET A 45 60.470 -0.523 2.398 1.00 0.74 H new ATOM 0 HA MET A 45 62.606 -2.564 2.873 1.00 0.84 H new ATOM 0 HB2 MET A 45 61.620 0.119 3.927 1.00 0.96 H new ATOM 0 HB3 MET A 45 62.602 -0.873 4.987 1.00 0.96 H new ATOM 0 HG2 MET A 45 63.649 -0.648 2.199 1.00 1.12 H new ATOM 0 HG3 MET A 45 63.621 0.865 3.081 1.00 1.12 H new ATOM 0 HE1 MET A 45 66.361 1.219 4.734 1.00 0.73 H new ATOM 0 HE2 MET A 45 64.613 1.553 4.698 1.00 0.73 H new ATOM 0 HE3 MET A 45 65.321 0.667 6.069 1.00 0.73 H new ATOM 697 N ARG A 46 59.781 -2.512 4.471 1.00 0.94 N ATOM 698 CA ARG A 46 58.979 -3.306 5.446 1.00 1.04 C ATOM 699 C ARG A 46 58.490 -4.608 4.802 1.00 1.00 C ATOM 700 O ARG A 46 58.048 -5.516 5.478 1.00 1.04 O ATOM 701 CB ARG A 46 57.795 -2.411 5.809 1.00 1.21 C ATOM 702 CG ARG A 46 57.022 -2.049 4.540 1.00 1.04 C ATOM 703 CD ARG A 46 55.520 -2.069 4.833 1.00 1.77 C ATOM 704 NE ARG A 46 54.962 -3.086 3.899 1.00 2.29 N ATOM 705 CZ ARG A 46 53.760 -3.559 4.092 1.00 2.76 C ATOM 706 NH1 ARG A 46 52.765 -2.744 4.311 1.00 3.10 N ATOM 707 NH2 ARG A 46 53.555 -4.848 4.066 1.00 3.45 N ATOM 0 H ARG A 46 59.269 -1.774 3.987 1.00 0.94 H new ATOM 0 HA ARG A 46 59.562 -3.588 6.323 1.00 1.04 H new ATOM 0 HB2 ARG A 46 57.140 -2.924 6.513 1.00 1.21 H new ATOM 0 HB3 ARG A 46 58.148 -1.506 6.304 1.00 1.21 H new ATOM 0 HG2 ARG A 46 57.321 -1.062 4.188 1.00 1.04 H new ATOM 0 HG3 ARG A 46 57.257 -2.756 3.744 1.00 1.04 H new ATOM 0 HD2 ARG A 46 55.323 -2.336 5.871 1.00 1.77 H new ATOM 0 HD3 ARG A 46 55.071 -1.090 4.665 1.00 1.77 H new ATOM 0 HE ARG A 46 55.518 -3.413 3.109 1.00 2.29 H new ATOM 0 HH11 ARG A 46 52.926 -1.737 4.332 1.00 3.10 H new ATOM 0 HH12 ARG A 46 51.826 -3.114 4.462 1.00 3.10 H new ATOM 0 HH21 ARG A 46 54.333 -5.485 3.895 1.00 3.45 H new ATOM 0 HH22 ARG A 46 52.617 -5.218 4.217 1.00 3.45 H new ATOM 721 N MET A 47 58.562 -4.705 3.503 1.00 0.98 N ATOM 722 CA MET A 47 58.097 -5.950 2.825 1.00 1.04 C ATOM 723 C MET A 47 59.119 -7.069 3.019 1.00 0.99 C ATOM 724 O MET A 47 58.782 -8.181 3.373 1.00 1.07 O ATOM 725 CB MET A 47 57.978 -5.580 1.346 1.00 1.19 C ATOM 726 CG MET A 47 56.622 -4.919 1.090 1.00 1.37 C ATOM 727 SD MET A 47 55.734 -5.840 -0.189 1.00 1.89 S ATOM 728 CE MET A 47 56.675 -5.226 -1.607 1.00 1.30 C ATOM 0 H MET A 47 58.921 -3.979 2.883 1.00 0.98 H new ATOM 0 HA MET A 47 57.151 -6.310 3.229 1.00 1.04 H new ATOM 0 HB2 MET A 47 58.783 -4.902 1.064 1.00 1.19 H new ATOM 0 HB3 MET A 47 58.082 -6.472 0.728 1.00 1.19 H new ATOM 0 HG2 MET A 47 56.037 -4.897 2.009 1.00 1.37 H new ATOM 0 HG3 MET A 47 56.763 -3.885 0.777 1.00 1.37 H new ATOM 0 HE1 MET A 47 56.276 -5.660 -2.524 1.00 1.30 H new ATOM 0 HE2 MET A 47 56.594 -4.140 -1.655 1.00 1.30 H new ATOM 0 HE3 MET A 47 57.722 -5.507 -1.498 1.00 1.30 H new ATOM 738 N LEU A 48 60.366 -6.776 2.797 1.00 0.93 N ATOM 739 CA LEU A 48 61.422 -7.810 2.975 1.00 0.98 C ATOM 740 C LEU A 48 62.674 -7.155 3.549 1.00 1.32 C ATOM 741 O LEU A 48 63.770 -7.666 3.431 1.00 1.80 O ATOM 742 CB LEU A 48 61.690 -8.368 1.577 1.00 1.21 C ATOM 743 CG LEU A 48 61.935 -7.222 0.595 1.00 1.28 C ATOM 744 CD1 LEU A 48 63.427 -6.885 0.562 1.00 2.11 C ATOM 745 CD2 LEU A 48 61.479 -7.656 -0.797 1.00 1.86 C ATOM 0 H LEU A 48 60.703 -5.861 2.498 1.00 0.93 H new ATOM 0 HA LEU A 48 61.123 -8.602 3.661 1.00 0.98 H new ATOM 0 HB2 LEU A 48 62.556 -9.029 1.600 1.00 1.21 H new ATOM 0 HB3 LEU A 48 60.841 -8.966 1.246 1.00 1.21 H new ATOM 0 HG LEU A 48 61.376 -6.341 0.910 1.00 1.28 H new ATOM 0 HD11 LEU A 48 63.600 -6.068 -0.138 1.00 2.11 H new ATOM 0 HD12 LEU A 48 63.754 -6.585 1.557 1.00 2.11 H new ATOM 0 HD13 LEU A 48 63.991 -7.762 0.243 1.00 2.11 H new ATOM 0 HD21 LEU A 48 61.650 -6.845 -1.505 1.00 1.86 H new ATOM 0 HD22 LEU A 48 62.045 -8.534 -1.108 1.00 1.86 H new ATOM 0 HD23 LEU A 48 60.417 -7.899 -0.773 1.00 1.86 H new ATOM 757 N GLY A 49 62.512 -6.020 4.171 1.00 1.36 N ATOM 758 CA GLY A 49 63.689 -5.317 4.756 1.00 1.95 C ATOM 759 C GLY A 49 63.425 -5.014 6.232 1.00 1.43 C ATOM 760 O GLY A 49 63.616 -3.905 6.691 1.00 1.92 O ATOM 0 H GLY A 49 61.616 -5.549 4.300 1.00 1.36 H new ATOM 0 HA2 GLY A 49 64.581 -5.935 4.655 1.00 1.95 H new ATOM 0 HA3 GLY A 49 63.879 -4.391 4.213 1.00 1.95 H new ATOM 764 N GLN A 50 62.989 -5.990 6.980 1.00 1.21 N ATOM 765 CA GLN A 50 62.715 -5.754 8.426 1.00 1.01 C ATOM 766 C GLN A 50 61.681 -4.637 8.592 1.00 1.02 C ATOM 767 O GLN A 50 61.036 -4.231 7.646 1.00 1.23 O ATOM 768 CB GLN A 50 64.060 -5.333 9.020 1.00 1.43 C ATOM 769 CG GLN A 50 64.661 -6.501 9.804 1.00 1.58 C ATOM 770 CD GLN A 50 64.955 -7.660 8.848 1.00 2.45 C ATOM 771 OE1 GLN A 50 64.054 -8.341 8.404 1.00 3.08 O ATOM 772 NE2 GLN A 50 66.191 -7.912 8.510 1.00 3.14 N ATOM 0 H GLN A 50 62.811 -6.940 6.653 1.00 1.21 H new ATOM 0 HA GLN A 50 62.310 -6.637 8.920 1.00 1.01 H new ATOM 0 HB2 GLN A 50 64.740 -5.026 8.225 1.00 1.43 H new ATOM 0 HB3 GLN A 50 63.927 -4.472 9.675 1.00 1.43 H new ATOM 0 HG2 GLN A 50 65.578 -6.185 10.302 1.00 1.58 H new ATOM 0 HG3 GLN A 50 63.970 -6.824 10.583 1.00 1.58 H new ATOM 0 HE21 GLN A 50 66.949 -7.340 8.883 1.00 3.14 H new ATOM 0 HE22 GLN A 50 66.399 -8.681 7.873 1.00 3.14 H new ATOM 781 N ASN A 51 61.519 -4.136 9.785 1.00 0.98 N ATOM 782 CA ASN A 51 60.524 -3.046 10.007 1.00 1.08 C ATOM 783 C ASN A 51 61.142 -1.925 10.848 1.00 0.93 C ATOM 784 O ASN A 51 60.904 -1.835 12.036 1.00 1.15 O ATOM 785 CB ASN A 51 59.373 -3.711 10.762 1.00 1.52 C ATOM 786 CG ASN A 51 58.938 -4.974 10.016 1.00 1.82 C ATOM 787 OD1 ASN A 51 59.692 -5.921 9.908 1.00 2.25 O ATOM 788 ND2 ASN A 51 57.744 -5.030 9.493 1.00 2.47 N ATOM 0 H ASN A 51 62.031 -4.433 10.616 1.00 0.98 H new ATOM 0 HA ASN A 51 60.192 -2.593 9.073 1.00 1.08 H new ATOM 0 HB2 ASN A 51 59.686 -3.963 11.775 1.00 1.52 H new ATOM 0 HB3 ASN A 51 58.534 -3.020 10.850 1.00 1.52 H new ATOM 0 HD21 ASN A 51 57.444 -5.868 8.994 1.00 2.47 H new ATOM 0 HD22 ASN A 51 57.110 -4.236 9.583 1.00 2.47 H new ATOM 795 N PRO A 52 61.921 -1.106 10.195 1.00 0.72 N ATOM 796 CA PRO A 52 62.588 0.027 10.884 1.00 0.80 C ATOM 797 C PRO A 52 61.580 1.142 11.181 1.00 0.80 C ATOM 798 O PRO A 52 60.384 0.928 11.184 1.00 0.80 O ATOM 799 CB PRO A 52 63.629 0.495 9.873 1.00 0.85 C ATOM 800 CG PRO A 52 63.102 0.066 8.540 1.00 0.79 C ATOM 801 CD PRO A 52 62.252 -1.158 8.767 1.00 0.71 C ATOM 0 HA PRO A 52 63.024 -0.252 11.843 1.00 0.80 H new ATOM 0 HB2 PRO A 52 63.760 1.576 9.915 1.00 0.85 H new ATOM 0 HB3 PRO A 52 64.602 0.048 10.074 1.00 0.85 H new ATOM 0 HG2 PRO A 52 62.514 0.863 8.085 1.00 0.79 H new ATOM 0 HG3 PRO A 52 63.921 -0.156 7.856 1.00 0.79 H new ATOM 0 HD2 PRO A 52 61.354 -1.140 8.149 1.00 0.71 H new ATOM 0 HD3 PRO A 52 62.793 -2.071 8.516 1.00 0.71 H new ATOM 809 N THR A 53 62.055 2.332 11.428 1.00 0.87 N ATOM 810 CA THR A 53 61.127 3.462 11.721 1.00 0.92 C ATOM 811 C THR A 53 61.218 4.518 10.615 1.00 0.82 C ATOM 812 O THR A 53 62.234 4.648 9.963 1.00 0.76 O ATOM 813 CB THR A 53 61.611 4.037 13.054 1.00 1.08 C ATOM 814 OG1 THR A 53 60.833 5.180 13.385 1.00 1.26 O ATOM 815 CG2 THR A 53 63.082 4.437 12.936 1.00 1.54 C ATOM 0 H THR A 53 63.046 2.571 11.440 1.00 0.87 H new ATOM 0 HA THR A 53 60.086 3.141 11.770 1.00 0.92 H new ATOM 0 HB THR A 53 61.503 3.284 13.835 1.00 1.08 H new ATOM 0 HG1 THR A 53 61.140 5.549 14.239 1.00 1.26 H new ATOM 0 HG21 THR A 53 63.425 4.846 13.886 1.00 1.54 H new ATOM 0 HG22 THR A 53 63.678 3.561 12.682 1.00 1.54 H new ATOM 0 HG23 THR A 53 63.193 5.190 12.156 1.00 1.54 H new ATOM 823 N PRO A 54 60.143 5.236 10.443 1.00 0.82 N ATOM 824 CA PRO A 54 60.092 6.295 9.404 1.00 0.75 C ATOM 825 C PRO A 54 60.936 7.502 9.824 1.00 0.73 C ATOM 826 O PRO A 54 61.175 8.404 9.047 1.00 0.69 O ATOM 827 CB PRO A 54 58.611 6.661 9.340 1.00 0.83 C ATOM 828 CG PRO A 54 58.061 6.288 10.681 1.00 0.94 C ATOM 829 CD PRO A 54 58.885 5.134 11.191 1.00 0.93 C ATOM 0 HA PRO A 54 60.489 5.971 8.442 1.00 0.75 H new ATOM 0 HB2 PRO A 54 58.476 7.724 9.140 1.00 0.83 H new ATOM 0 HB3 PRO A 54 58.105 6.119 8.541 1.00 0.83 H new ATOM 0 HG2 PRO A 54 58.114 7.133 11.368 1.00 0.94 H new ATOM 0 HG3 PRO A 54 57.011 6.007 10.602 1.00 0.94 H new ATOM 0 HD2 PRO A 54 59.053 5.208 12.265 1.00 0.93 H new ATOM 0 HD3 PRO A 54 58.390 4.180 11.011 1.00 0.93 H new ATOM 837 N GLU A 55 61.389 7.526 11.048 1.00 0.85 N ATOM 838 CA GLU A 55 62.216 8.676 11.513 1.00 0.87 C ATOM 839 C GLU A 55 63.669 8.497 11.063 1.00 0.84 C ATOM 840 O GLU A 55 64.274 9.397 10.513 1.00 0.82 O ATOM 841 CB GLU A 55 62.120 8.644 13.038 1.00 1.02 C ATOM 842 CG GLU A 55 60.649 8.678 13.458 1.00 1.48 C ATOM 843 CD GLU A 55 60.368 9.969 14.231 1.00 2.02 C ATOM 844 OE1 GLU A 55 60.390 11.021 13.615 1.00 2.57 O ATOM 845 OE2 GLU A 55 60.134 9.880 15.425 1.00 2.53 O ATOM 0 H GLU A 55 61.223 6.800 11.745 1.00 0.85 H new ATOM 0 HA GLU A 55 61.870 9.625 11.104 1.00 0.87 H new ATOM 0 HB2 GLU A 55 62.599 7.744 13.424 1.00 1.02 H new ATOM 0 HB3 GLU A 55 62.651 9.495 13.464 1.00 1.02 H new ATOM 0 HG2 GLU A 55 60.007 8.621 12.579 1.00 1.48 H new ATOM 0 HG3 GLU A 55 60.417 7.812 14.078 1.00 1.48 H new ATOM 852 N GLU A 56 64.232 7.343 11.290 1.00 0.88 N ATOM 853 CA GLU A 56 65.643 7.107 10.873 1.00 0.91 C ATOM 854 C GLU A 56 65.756 7.135 9.346 1.00 0.80 C ATOM 855 O GLU A 56 66.669 7.713 8.791 1.00 0.81 O ATOM 856 CB GLU A 56 65.989 5.718 11.411 1.00 1.00 C ATOM 857 CG GLU A 56 66.946 5.853 12.598 1.00 1.44 C ATOM 858 CD GLU A 56 68.388 5.706 12.110 1.00 1.39 C ATOM 859 OE1 GLU A 56 68.583 5.071 11.085 1.00 2.00 O ATOM 860 OE2 GLU A 56 69.272 6.228 12.767 1.00 1.79 O ATOM 0 H GLU A 56 63.776 6.553 11.746 1.00 0.88 H new ATOM 0 HA GLU A 56 66.319 7.872 11.255 1.00 0.91 H new ATOM 0 HB2 GLU A 56 65.081 5.200 11.720 1.00 1.00 H new ATOM 0 HB3 GLU A 56 66.449 5.117 10.626 1.00 1.00 H new ATOM 0 HG2 GLU A 56 66.811 6.821 13.079 1.00 1.44 H new ATOM 0 HG3 GLU A 56 66.725 5.092 13.346 1.00 1.44 H new ATOM 867 N LEU A 57 64.833 6.516 8.663 1.00 0.75 N ATOM 868 CA LEU A 57 64.887 6.508 7.172 1.00 0.70 C ATOM 869 C LEU A 57 65.249 7.901 6.649 1.00 0.67 C ATOM 870 O LEU A 57 66.228 8.078 5.953 1.00 0.71 O ATOM 871 CB LEU A 57 63.477 6.119 6.725 1.00 0.69 C ATOM 872 CG LEU A 57 63.531 4.791 5.969 1.00 1.00 C ATOM 873 CD1 LEU A 57 64.295 3.759 6.801 1.00 1.51 C ATOM 874 CD2 LEU A 57 62.107 4.287 5.720 1.00 1.41 C ATOM 0 H LEU A 57 64.044 6.015 9.072 1.00 0.75 H new ATOM 0 HA LEU A 57 65.640 5.819 6.791 1.00 0.70 H new ATOM 0 HB2 LEU A 57 62.821 6.031 7.591 1.00 0.69 H new ATOM 0 HB3 LEU A 57 63.059 6.897 6.086 1.00 0.69 H new ATOM 0 HG LEU A 57 64.039 4.938 5.016 1.00 1.00 H new ATOM 0 HD11 LEU A 57 64.333 2.813 6.261 1.00 1.51 H new ATOM 0 HD12 LEU A 57 65.309 4.115 6.981 1.00 1.51 H new ATOM 0 HD13 LEU A 57 63.788 3.613 7.755 1.00 1.51 H new ATOM 0 HD21 LEU A 57 62.145 3.340 5.181 1.00 1.41 H new ATOM 0 HD22 LEU A 57 61.601 4.141 6.674 1.00 1.41 H new ATOM 0 HD23 LEU A 57 61.560 5.020 5.127 1.00 1.41 H new ATOM 886 N GLN A 58 64.465 8.890 6.980 1.00 0.68 N ATOM 887 CA GLN A 58 64.764 10.271 6.502 1.00 0.72 C ATOM 888 C GLN A 58 66.189 10.669 6.898 1.00 0.71 C ATOM 889 O GLN A 58 66.933 11.211 6.106 1.00 0.79 O ATOM 890 CB GLN A 58 63.742 11.164 7.205 1.00 0.79 C ATOM 891 CG GLN A 58 63.495 12.417 6.362 1.00 1.09 C ATOM 892 CD GLN A 58 62.761 12.029 5.077 1.00 1.67 C ATOM 893 OE1 GLN A 58 61.586 11.717 5.105 1.00 2.37 O ATOM 894 NE2 GLN A 58 63.406 12.035 3.944 1.00 2.20 N ATOM 0 H GLN A 58 63.631 8.802 7.560 1.00 0.68 H new ATOM 0 HA GLN A 58 64.700 10.356 5.417 1.00 0.72 H new ATOM 0 HB2 GLN A 58 62.808 10.621 7.351 1.00 0.79 H new ATOM 0 HB3 GLN A 58 64.106 11.444 8.194 1.00 0.79 H new ATOM 0 HG2 GLN A 58 62.905 13.138 6.927 1.00 1.09 H new ATOM 0 HG3 GLN A 58 64.442 12.899 6.121 1.00 1.09 H new ATOM 0 HE21 GLN A 58 64.392 12.297 3.920 1.00 2.20 H new ATOM 0 HE22 GLN A 58 62.925 11.778 3.082 1.00 2.20 H new ATOM 903 N GLU A 59 66.571 10.406 8.117 1.00 0.70 N ATOM 904 CA GLU A 59 67.947 10.771 8.561 1.00 0.72 C ATOM 905 C GLU A 59 68.987 10.120 7.645 1.00 0.73 C ATOM 906 O GLU A 59 69.950 10.742 7.243 1.00 0.75 O ATOM 907 CB GLU A 59 68.063 10.220 9.982 1.00 0.75 C ATOM 908 CG GLU A 59 68.355 11.366 10.953 1.00 1.37 C ATOM 909 CD GLU A 59 69.864 11.604 11.022 1.00 1.66 C ATOM 910 OE1 GLU A 59 70.390 12.218 10.109 1.00 2.42 O ATOM 911 OE2 GLU A 59 70.469 11.168 11.989 1.00 2.02 O ATOM 0 H GLU A 59 65.991 9.955 8.825 1.00 0.70 H new ATOM 0 HA GLU A 59 68.122 11.846 8.526 1.00 0.72 H new ATOM 0 HB2 GLU A 59 67.138 9.717 10.265 1.00 0.75 H new ATOM 0 HB3 GLU A 59 68.858 9.476 10.031 1.00 0.75 H new ATOM 0 HG2 GLU A 59 67.848 12.273 10.625 1.00 1.37 H new ATOM 0 HG3 GLU A 59 67.968 11.125 11.943 1.00 1.37 H new ATOM 918 N MET A 60 68.798 8.873 7.313 1.00 0.79 N ATOM 919 CA MET A 60 69.775 8.183 6.422 1.00 0.84 C ATOM 920 C MET A 60 69.729 8.790 5.018 1.00 0.82 C ATOM 921 O MET A 60 70.745 8.983 4.381 1.00 0.96 O ATOM 922 CB MET A 60 69.321 6.723 6.391 1.00 0.93 C ATOM 923 CG MET A 60 70.540 5.807 6.512 1.00 1.27 C ATOM 924 SD MET A 60 70.195 4.502 7.718 1.00 1.65 S ATOM 925 CE MET A 60 68.860 3.695 6.801 1.00 0.97 C ATOM 0 H MET A 60 68.010 8.302 7.619 1.00 0.79 H new ATOM 0 HA MET A 60 70.801 8.283 6.777 1.00 0.84 H new ATOM 0 HB2 MET A 60 68.625 6.530 7.208 1.00 0.93 H new ATOM 0 HB3 MET A 60 68.788 6.516 5.463 1.00 0.93 H new ATOM 0 HG2 MET A 60 70.776 5.368 5.543 1.00 1.27 H new ATOM 0 HG3 MET A 60 71.412 6.383 6.822 1.00 1.27 H new ATOM 0 HE1 MET A 60 68.634 2.732 7.259 1.00 0.97 H new ATOM 0 HE2 MET A 60 67.971 4.325 6.823 1.00 0.97 H new ATOM 0 HE3 MET A 60 69.170 3.541 5.767 1.00 0.97 H new ATOM 935 N ILE A 61 68.557 9.093 4.530 1.00 0.76 N ATOM 936 CA ILE A 61 68.447 9.687 3.166 1.00 0.78 C ATOM 937 C ILE A 61 69.010 11.111 3.165 1.00 0.77 C ATOM 938 O ILE A 61 69.560 11.569 2.183 1.00 0.82 O ATOM 939 CB ILE A 61 66.950 9.702 2.859 1.00 0.81 C ATOM 940 CG1 ILE A 61 66.452 8.265 2.686 1.00 0.90 C ATOM 941 CG2 ILE A 61 66.700 10.484 1.568 1.00 0.89 C ATOM 942 CD1 ILE A 61 64.960 8.198 3.018 1.00 0.98 C ATOM 0 H ILE A 61 67.671 8.955 5.016 1.00 0.76 H new ATOM 0 HA ILE A 61 69.009 9.122 2.422 1.00 0.78 H new ATOM 0 HB ILE A 61 66.416 10.178 3.681 1.00 0.81 H new ATOM 0 HG12 ILE A 61 66.623 7.930 1.663 1.00 0.90 H new ATOM 0 HG13 ILE A 61 67.011 7.594 3.338 1.00 0.90 H new ATOM 0 HG21 ILE A 61 65.632 10.494 1.350 1.00 0.89 H new ATOM 0 HG22 ILE A 61 67.056 11.507 1.688 1.00 0.89 H new ATOM 0 HG23 ILE A 61 67.234 10.008 0.745 1.00 0.89 H new ATOM 0 HD11 ILE A 61 64.605 7.175 2.895 1.00 0.98 H new ATOM 0 HD12 ILE A 61 64.802 8.515 4.049 1.00 0.98 H new ATOM 0 HD13 ILE A 61 64.408 8.856 2.347 1.00 0.98 H new ATOM 954 N ASP A 62 68.880 11.812 4.257 1.00 0.82 N ATOM 955 CA ASP A 62 69.412 13.205 4.316 1.00 0.90 C ATOM 956 C ASP A 62 70.902 13.212 3.965 1.00 0.85 C ATOM 957 O ASP A 62 71.368 14.043 3.211 1.00 0.91 O ATOM 958 CB ASP A 62 69.197 13.650 5.763 1.00 1.03 C ATOM 959 CG ASP A 62 69.379 15.165 5.864 1.00 1.58 C ATOM 960 OD1 ASP A 62 68.915 15.860 4.974 1.00 2.24 O ATOM 961 OD2 ASP A 62 69.980 15.607 6.830 1.00 2.06 O ATOM 0 H ASP A 62 68.429 11.482 5.111 1.00 0.82 H new ATOM 0 HA ASP A 62 68.915 13.870 3.610 1.00 0.90 H new ATOM 0 HB2 ASP A 62 68.197 13.370 6.096 1.00 1.03 H new ATOM 0 HB3 ASP A 62 69.905 13.144 6.419 1.00 1.03 H new ATOM 966 N GLU A 63 71.652 12.291 4.506 1.00 0.84 N ATOM 967 CA GLU A 63 73.111 12.244 4.202 1.00 0.91 C ATOM 968 C GLU A 63 73.351 11.476 2.900 1.00 1.01 C ATOM 969 O GLU A 63 74.383 11.605 2.272 1.00 1.32 O ATOM 970 CB GLU A 63 73.738 11.503 5.385 1.00 0.99 C ATOM 971 CG GLU A 63 73.026 10.163 5.583 1.00 1.35 C ATOM 972 CD GLU A 63 73.975 9.177 6.267 1.00 1.55 C ATOM 973 OE1 GLU A 63 74.447 9.492 7.346 1.00 2.14 O ATOM 974 OE2 GLU A 63 74.210 8.122 5.700 1.00 2.00 O ATOM 0 H GLU A 63 71.318 11.569 5.145 1.00 0.84 H new ATOM 0 HA GLU A 63 73.540 13.237 4.071 1.00 0.91 H new ATOM 0 HB2 GLU A 63 74.800 11.339 5.204 1.00 0.99 H new ATOM 0 HB3 GLU A 63 73.658 12.106 6.289 1.00 0.99 H new ATOM 0 HG2 GLU A 63 72.130 10.301 6.188 1.00 1.35 H new ATOM 0 HG3 GLU A 63 72.703 9.765 4.621 1.00 1.35 H new ATOM 981 N VAL A 64 72.404 10.677 2.491 1.00 0.92 N ATOM 982 CA VAL A 64 72.578 9.900 1.230 1.00 1.07 C ATOM 983 C VAL A 64 72.095 10.723 0.032 1.00 1.13 C ATOM 984 O VAL A 64 72.723 10.748 -1.009 1.00 1.54 O ATOM 985 CB VAL A 64 71.709 8.655 1.410 1.00 1.23 C ATOM 986 CG1 VAL A 64 71.545 7.948 0.063 1.00 2.24 C ATOM 987 CG2 VAL A 64 72.382 7.706 2.404 1.00 1.42 C ATOM 0 H VAL A 64 71.518 10.528 2.974 1.00 0.92 H new ATOM 0 HA VAL A 64 73.621 9.646 1.041 1.00 1.07 H new ATOM 0 HB VAL A 64 70.729 8.946 1.789 1.00 1.23 H new ATOM 0 HG11 VAL A 64 70.926 7.060 0.191 1.00 2.24 H new ATOM 0 HG12 VAL A 64 71.068 8.624 -0.647 1.00 2.24 H new ATOM 0 HG13 VAL A 64 72.524 7.655 -0.316 1.00 2.24 H new ATOM 0 HG21 VAL A 64 71.764 6.817 2.534 1.00 1.42 H new ATOM 0 HG22 VAL A 64 73.361 7.415 2.023 1.00 1.42 H new ATOM 0 HG23 VAL A 64 72.501 8.209 3.364 1.00 1.42 H new ATOM 997 N ASP A 65 70.985 11.395 0.169 1.00 1.00 N ATOM 998 CA ASP A 65 70.465 12.215 -0.963 1.00 1.14 C ATOM 999 C ASP A 65 70.918 13.670 -0.815 1.00 1.45 C ATOM 1000 O ASP A 65 70.167 14.593 -1.059 1.00 1.74 O ATOM 1001 CB ASP A 65 68.942 12.113 -0.857 1.00 1.21 C ATOM 1002 CG ASP A 65 68.484 10.748 -1.370 1.00 2.09 C ATOM 1003 OD1 ASP A 65 69.340 9.933 -1.674 1.00 2.83 O ATOM 1004 OD2 ASP A 65 67.285 10.539 -1.453 1.00 2.63 O ATOM 0 H ASP A 65 70.416 11.412 1.015 1.00 1.00 H new ATOM 0 HA ASP A 65 70.831 11.866 -1.929 1.00 1.14 H new ATOM 0 HB2 ASP A 65 68.629 12.247 0.179 1.00 1.21 H new ATOM 0 HB3 ASP A 65 68.473 12.907 -1.437 1.00 1.21 H new ATOM 1043 N SER A 69 67.653 15.162 -4.242 1.00 1.42 N ATOM 1044 CA SER A 69 66.845 14.335 -5.182 1.00 1.79 C ATOM 1045 C SER A 69 65.677 13.681 -4.440 1.00 1.42 C ATOM 1046 O SER A 69 64.528 13.841 -4.804 1.00 1.97 O ATOM 1047 CB SER A 69 67.810 13.273 -5.706 1.00 2.79 C ATOM 1048 OG SER A 69 67.476 12.959 -7.051 1.00 3.72 O ATOM 0 HA SER A 69 66.416 14.928 -5.989 1.00 1.79 H new ATOM 0 HB2 SER A 69 68.836 13.637 -5.649 1.00 2.79 H new ATOM 0 HB3 SER A 69 67.755 12.378 -5.087 1.00 2.79 H new ATOM 0 HG SER A 69 67.054 12.075 -7.085 1.00 3.72 H new ATOM 1054 N GLY A 70 65.960 12.944 -3.401 1.00 1.01 N ATOM 1055 CA GLY A 70 64.864 12.281 -2.637 1.00 1.07 C ATOM 1056 C GLY A 70 64.534 10.934 -3.284 1.00 0.84 C ATOM 1057 O GLY A 70 63.423 10.452 -3.204 1.00 0.87 O ATOM 0 H GLY A 70 66.901 12.772 -3.048 1.00 1.01 H new ATOM 0 HA2 GLY A 70 65.166 12.134 -1.600 1.00 1.07 H new ATOM 0 HA3 GLY A 70 63.979 12.917 -2.624 1.00 1.07 H new ATOM 1061 N THR A 71 65.493 10.324 -3.926 1.00 0.70 N ATOM 1062 CA THR A 71 65.233 9.008 -4.577 1.00 0.55 C ATOM 1063 C THR A 71 66.437 8.080 -4.393 1.00 0.54 C ATOM 1064 O THR A 71 67.572 8.478 -4.569 1.00 0.72 O ATOM 1065 CB THR A 71 65.026 9.334 -6.057 1.00 0.60 C ATOM 1066 OG1 THR A 71 66.160 10.035 -6.548 1.00 0.83 O ATOM 1067 CG2 THR A 71 63.777 10.201 -6.220 1.00 0.81 C ATOM 0 H THR A 71 66.444 10.679 -4.028 1.00 0.70 H new ATOM 0 HA THR A 71 64.371 8.497 -4.148 1.00 0.55 H new ATOM 0 HB THR A 71 64.899 8.409 -6.620 1.00 0.60 H new ATOM 0 HG1 THR A 71 66.945 9.808 -6.007 1.00 0.83 H new ATOM 0 HG21 THR A 71 63.630 10.433 -7.275 1.00 0.81 H new ATOM 0 HG22 THR A 71 62.908 9.662 -5.843 1.00 0.81 H new ATOM 0 HG23 THR A 71 63.901 11.127 -5.659 1.00 0.81 H new ATOM 1075 N VAL A 72 66.198 6.847 -4.042 1.00 0.52 N ATOM 1076 CA VAL A 72 67.335 5.895 -3.848 1.00 0.65 C ATOM 1077 C VAL A 72 67.489 4.974 -5.056 1.00 0.56 C ATOM 1078 O VAL A 72 66.536 4.646 -5.733 1.00 0.57 O ATOM 1079 CB VAL A 72 67.008 5.061 -2.601 1.00 0.92 C ATOM 1080 CG1 VAL A 72 67.524 5.786 -1.365 1.00 1.52 C ATOM 1081 CG2 VAL A 72 65.496 4.842 -2.467 1.00 1.23 C ATOM 0 H VAL A 72 65.270 6.456 -3.881 1.00 0.52 H new ATOM 0 HA VAL A 72 68.271 6.442 -3.731 1.00 0.65 H new ATOM 0 HB VAL A 72 67.490 4.088 -2.697 1.00 0.92 H new ATOM 0 HG11 VAL A 72 67.295 5.198 -0.476 1.00 1.52 H new ATOM 0 HG12 VAL A 72 68.603 5.918 -1.444 1.00 1.52 H new ATOM 0 HG13 VAL A 72 67.044 6.762 -1.289 1.00 1.52 H new ATOM 0 HG21 VAL A 72 65.292 4.249 -1.576 1.00 1.23 H new ATOM 0 HG22 VAL A 72 64.995 5.806 -2.384 1.00 1.23 H new ATOM 0 HG23 VAL A 72 65.125 4.315 -3.346 1.00 1.23 H new ATOM 1091 N ASP A 73 68.691 4.539 -5.312 1.00 0.64 N ATOM 1092 CA ASP A 73 68.931 3.619 -6.454 1.00 0.70 C ATOM 1093 C ASP A 73 69.269 2.229 -5.912 1.00 0.70 C ATOM 1094 O ASP A 73 69.420 2.042 -4.721 1.00 0.71 O ATOM 1095 CB ASP A 73 70.126 4.213 -7.201 1.00 0.85 C ATOM 1096 CG ASP A 73 69.839 5.675 -7.546 1.00 1.25 C ATOM 1097 OD1 ASP A 73 69.520 6.425 -6.639 1.00 1.72 O ATOM 1098 OD2 ASP A 73 69.943 6.019 -8.712 1.00 1.91 O ATOM 0 H ASP A 73 69.522 4.784 -4.774 1.00 0.64 H new ATOM 0 HA ASP A 73 68.065 3.517 -7.108 1.00 0.70 H new ATOM 0 HB2 ASP A 73 71.023 4.143 -6.586 1.00 0.85 H new ATOM 0 HB3 ASP A 73 70.318 3.645 -8.111 1.00 0.85 H new ATOM 1103 N PHE A 74 69.391 1.252 -6.764 1.00 0.81 N ATOM 1104 CA PHE A 74 69.722 -0.114 -6.271 1.00 0.87 C ATOM 1105 C PHE A 74 71.067 -0.097 -5.541 1.00 0.76 C ATOM 1106 O PHE A 74 71.424 -1.033 -4.852 1.00 0.74 O ATOM 1107 CB PHE A 74 69.800 -0.984 -7.526 1.00 1.04 C ATOM 1108 CG PHE A 74 69.901 -2.436 -7.128 1.00 1.34 C ATOM 1109 CD1 PHE A 74 69.120 -2.931 -6.076 1.00 2.16 C ATOM 1110 CD2 PHE A 74 70.774 -3.290 -7.812 1.00 2.11 C ATOM 1111 CE1 PHE A 74 69.212 -4.278 -5.709 1.00 3.14 C ATOM 1112 CE2 PHE A 74 70.866 -4.638 -7.445 1.00 3.02 C ATOM 1113 CZ PHE A 74 70.086 -5.132 -6.393 1.00 3.42 C ATOM 0 H PHE A 74 69.277 1.338 -7.774 1.00 0.81 H new ATOM 0 HA PHE A 74 68.982 -0.490 -5.565 1.00 0.87 H new ATOM 0 HB2 PHE A 74 68.917 -0.827 -8.146 1.00 1.04 H new ATOM 0 HB3 PHE A 74 70.665 -0.699 -8.125 1.00 1.04 H new ATOM 0 HD1 PHE A 74 68.446 -2.273 -5.548 1.00 2.16 H new ATOM 0 HD2 PHE A 74 71.377 -2.909 -8.623 1.00 2.11 H new ATOM 0 HE1 PHE A 74 68.609 -4.659 -4.898 1.00 3.14 H new ATOM 0 HE2 PHE A 74 71.539 -5.297 -7.974 1.00 3.02 H new ATOM 0 HZ PHE A 74 70.158 -6.171 -6.109 1.00 3.42 H new ATOM 1123 N ASP A 75 71.818 0.961 -5.686 1.00 0.79 N ATOM 1124 CA ASP A 75 73.141 1.038 -5.002 1.00 0.78 C ATOM 1125 C ASP A 75 72.984 1.606 -3.587 1.00 0.71 C ATOM 1126 O ASP A 75 73.690 1.222 -2.675 1.00 0.67 O ATOM 1127 CB ASP A 75 73.977 1.981 -5.867 1.00 0.96 C ATOM 1128 CG ASP A 75 75.443 1.900 -5.438 1.00 1.50 C ATOM 1129 OD1 ASP A 75 75.687 1.588 -4.284 1.00 2.18 O ATOM 1130 OD2 ASP A 75 76.298 2.150 -6.272 1.00 1.99 O ATOM 0 H ASP A 75 71.573 1.776 -6.249 1.00 0.79 H new ATOM 0 HA ASP A 75 73.605 0.057 -4.896 1.00 0.78 H new ATOM 0 HB2 ASP A 75 73.879 1.710 -6.918 1.00 0.96 H new ATOM 0 HB3 ASP A 75 73.613 3.003 -5.766 1.00 0.96 H new ATOM 1135 N GLU A 76 72.070 2.519 -3.393 1.00 0.74 N ATOM 1136 CA GLU A 76 71.883 3.107 -2.036 1.00 0.72 C ATOM 1137 C GLU A 76 70.908 2.258 -1.216 1.00 0.61 C ATOM 1138 O GLU A 76 71.180 1.900 -0.088 1.00 0.60 O ATOM 1139 CB GLU A 76 71.304 4.499 -2.286 1.00 0.82 C ATOM 1140 CG GLU A 76 72.230 5.276 -3.225 1.00 0.96 C ATOM 1141 CD GLU A 76 71.428 6.352 -3.959 1.00 1.36 C ATOM 1142 OE1 GLU A 76 70.296 6.077 -4.320 1.00 2.14 O ATOM 1143 OE2 GLU A 76 71.960 7.434 -4.147 1.00 2.01 O ATOM 0 H GLU A 76 71.446 2.882 -4.114 1.00 0.74 H new ATOM 0 HA GLU A 76 72.815 3.147 -1.472 1.00 0.72 H new ATOM 0 HB2 GLU A 76 70.309 4.417 -2.724 1.00 0.82 H new ATOM 0 HB3 GLU A 76 71.194 5.033 -1.342 1.00 0.82 H new ATOM 0 HG2 GLU A 76 73.039 5.735 -2.657 1.00 0.96 H new ATOM 0 HG3 GLU A 76 72.690 4.597 -3.943 1.00 0.96 H new ATOM 1150 N PHE A 77 69.772 1.937 -1.771 1.00 0.60 N ATOM 1151 CA PHE A 77 68.783 1.115 -1.015 1.00 0.54 C ATOM 1152 C PHE A 77 69.486 -0.032 -0.285 1.00 0.48 C ATOM 1153 O PHE A 77 69.286 -0.243 0.895 1.00 0.55 O ATOM 1154 CB PHE A 77 67.824 0.568 -2.073 1.00 0.61 C ATOM 1155 CG PHE A 77 66.838 -0.374 -1.421 1.00 0.67 C ATOM 1156 CD1 PHE A 77 66.527 -0.232 -0.062 1.00 1.52 C ATOM 1157 CD2 PHE A 77 66.238 -1.391 -2.173 1.00 1.30 C ATOM 1158 CE1 PHE A 77 65.615 -1.105 0.543 1.00 1.78 C ATOM 1159 CE2 PHE A 77 65.325 -2.264 -1.566 1.00 1.38 C ATOM 1160 CZ PHE A 77 65.015 -2.121 -0.209 1.00 1.25 C ATOM 0 H PHE A 77 69.486 2.207 -2.712 1.00 0.60 H new ATOM 0 HA PHE A 77 68.263 1.700 -0.256 1.00 0.54 H new ATOM 0 HB2 PHE A 77 67.294 1.388 -2.557 1.00 0.61 H new ATOM 0 HB3 PHE A 77 68.382 0.046 -2.850 1.00 0.61 H new ATOM 0 HD1 PHE A 77 66.991 0.551 0.519 1.00 1.52 H new ATOM 0 HD2 PHE A 77 66.478 -1.503 -3.220 1.00 1.30 H new ATOM 0 HE1 PHE A 77 65.375 -0.994 1.590 1.00 1.78 H new ATOM 0 HE2 PHE A 77 64.860 -3.048 -2.146 1.00 1.38 H new ATOM 0 HZ PHE A 77 64.312 -2.795 0.258 1.00 1.25 H new ATOM 1170 N LEU A 78 70.306 -0.776 -0.976 1.00 0.46 N ATOM 1171 CA LEU A 78 71.016 -1.909 -0.314 1.00 0.49 C ATOM 1172 C LEU A 78 71.859 -1.392 0.856 1.00 0.48 C ATOM 1173 O LEU A 78 71.839 -1.944 1.938 1.00 0.54 O ATOM 1174 CB LEU A 78 71.915 -2.503 -1.399 1.00 0.56 C ATOM 1175 CG LEU A 78 71.320 -3.826 -1.881 1.00 0.78 C ATOM 1176 CD1 LEU A 78 70.672 -3.627 -3.251 1.00 1.70 C ATOM 1177 CD2 LEU A 78 72.432 -4.873 -1.991 1.00 0.70 C ATOM 0 H LEU A 78 70.515 -0.650 -1.966 1.00 0.46 H new ATOM 0 HA LEU A 78 70.325 -2.648 0.092 1.00 0.49 H new ATOM 0 HB2 LEU A 78 72.006 -1.807 -2.233 1.00 0.56 H new ATOM 0 HB3 LEU A 78 72.919 -2.664 -1.007 1.00 0.56 H new ATOM 0 HG LEU A 78 70.567 -4.166 -1.170 1.00 0.78 H new ATOM 0 HD11 LEU A 78 70.248 -4.571 -3.594 1.00 1.70 H new ATOM 0 HD12 LEU A 78 69.881 -2.881 -3.175 1.00 1.70 H new ATOM 0 HD13 LEU A 78 71.424 -3.287 -3.963 1.00 1.70 H new ATOM 0 HD21 LEU A 78 72.010 -5.817 -2.335 1.00 0.70 H new ATOM 0 HD22 LEU A 78 73.184 -4.532 -2.702 1.00 0.70 H new ATOM 0 HD23 LEU A 78 72.895 -5.016 -1.015 1.00 0.70 H new ATOM 1189 N VAL A 79 72.597 -0.337 0.646 1.00 0.46 N ATOM 1190 CA VAL A 79 73.439 0.213 1.746 1.00 0.51 C ATOM 1191 C VAL A 79 72.558 0.612 2.933 1.00 0.53 C ATOM 1192 O VAL A 79 72.873 0.332 4.073 1.00 0.64 O ATOM 1193 CB VAL A 79 74.122 1.440 1.146 1.00 0.54 C ATOM 1194 CG1 VAL A 79 75.065 2.058 2.179 1.00 0.67 C ATOM 1195 CG2 VAL A 79 74.923 1.023 -0.089 1.00 0.62 C ATOM 0 H VAL A 79 72.654 0.168 -0.239 1.00 0.46 H new ATOM 0 HA VAL A 79 74.163 -0.513 2.117 1.00 0.51 H new ATOM 0 HB VAL A 79 73.367 2.172 0.861 1.00 0.54 H new ATOM 0 HG11 VAL A 79 75.552 2.934 1.749 1.00 0.67 H new ATOM 0 HG12 VAL A 79 74.496 2.355 3.060 1.00 0.67 H new ATOM 0 HG13 VAL A 79 75.821 1.327 2.465 1.00 0.67 H new ATOM 0 HG21 VAL A 79 75.411 1.898 -0.519 1.00 0.62 H new ATOM 0 HG22 VAL A 79 75.678 0.290 0.197 1.00 0.62 H new ATOM 0 HG23 VAL A 79 74.252 0.583 -0.827 1.00 0.62 H new ATOM 1205 N MET A 80 71.457 1.260 2.674 1.00 0.52 N ATOM 1206 CA MET A 80 70.556 1.673 3.788 1.00 0.60 C ATOM 1207 C MET A 80 70.245 0.470 4.682 1.00 0.62 C ATOM 1208 O MET A 80 70.256 0.564 5.894 1.00 0.71 O ATOM 1209 CB MET A 80 69.284 2.175 3.105 1.00 0.66 C ATOM 1210 CG MET A 80 69.417 3.671 2.815 1.00 1.11 C ATOM 1211 SD MET A 80 67.866 4.505 3.234 1.00 1.23 S ATOM 1212 CE MET A 80 67.760 5.543 1.755 1.00 0.86 C ATOM 0 H MET A 80 71.141 1.522 1.740 1.00 0.52 H new ATOM 0 HA MET A 80 71.005 2.437 4.423 1.00 0.60 H new ATOM 0 HB2 MET A 80 69.116 1.627 2.178 1.00 0.66 H new ATOM 0 HB3 MET A 80 68.420 1.993 3.744 1.00 0.66 H new ATOM 0 HG2 MET A 80 70.238 4.093 3.395 1.00 1.11 H new ATOM 0 HG3 MET A 80 69.655 3.829 1.763 1.00 1.11 H new ATOM 0 HE1 MET A 80 66.714 5.687 1.486 1.00 0.86 H new ATOM 0 HE2 MET A 80 68.219 6.511 1.956 1.00 0.86 H new ATOM 0 HE3 MET A 80 68.283 5.057 0.931 1.00 0.86 H new ATOM 1222 N MET A 81 69.969 -0.662 4.093 1.00 0.61 N ATOM 1223 CA MET A 81 69.658 -1.871 4.908 1.00 0.72 C ATOM 1224 C MET A 81 70.895 -2.307 5.697 1.00 0.79 C ATOM 1225 O MET A 81 70.798 -2.759 6.821 1.00 0.91 O ATOM 1226 CB MET A 81 69.263 -2.943 3.890 1.00 0.75 C ATOM 1227 CG MET A 81 67.790 -3.308 4.080 1.00 1.01 C ATOM 1228 SD MET A 81 67.601 -4.296 5.584 1.00 1.71 S ATOM 1229 CE MET A 81 67.135 -5.848 4.779 1.00 1.66 C ATOM 0 H MET A 81 69.945 -0.802 3.083 1.00 0.61 H new ATOM 0 HA MET A 81 68.866 -1.689 5.635 1.00 0.72 H new ATOM 0 HB2 MET A 81 69.430 -2.577 2.877 1.00 0.75 H new ATOM 0 HB3 MET A 81 69.887 -3.828 4.017 1.00 0.75 H new ATOM 0 HG2 MET A 81 67.186 -2.403 4.149 1.00 1.01 H new ATOM 0 HG3 MET A 81 67.429 -3.867 3.217 1.00 1.01 H new ATOM 0 HE1 MET A 81 66.586 -6.473 5.483 1.00 1.66 H new ATOM 0 HE2 MET A 81 66.505 -5.635 3.915 1.00 1.66 H new ATOM 0 HE3 MET A 81 68.033 -6.373 4.453 1.00 1.66 H new ATOM 1239 N VAL A 82 72.057 -2.175 5.118 1.00 0.78 N ATOM 1240 CA VAL A 82 73.299 -2.581 5.837 1.00 0.90 C ATOM 1241 C VAL A 82 73.399 -1.842 7.173 1.00 0.94 C ATOM 1242 O VAL A 82 74.135 -2.234 8.057 1.00 1.13 O ATOM 1243 CB VAL A 82 74.444 -2.172 4.911 1.00 0.98 C ATOM 1244 CG1 VAL A 82 75.778 -2.356 5.637 1.00 1.83 C ATOM 1245 CG2 VAL A 82 74.422 -3.047 3.656 1.00 1.38 C ATOM 0 H VAL A 82 72.201 -1.804 4.179 1.00 0.78 H new ATOM 0 HA VAL A 82 73.318 -3.648 6.061 1.00 0.90 H new ATOM 0 HB VAL A 82 74.326 -1.126 4.627 1.00 0.98 H new ATOM 0 HG11 VAL A 82 76.595 -2.064 4.977 1.00 1.83 H new ATOM 0 HG12 VAL A 82 75.794 -1.733 6.531 1.00 1.83 H new ATOM 0 HG13 VAL A 82 75.897 -3.402 5.921 1.00 1.83 H new ATOM 0 HG21 VAL A 82 75.238 -2.756 2.995 1.00 1.38 H new ATOM 0 HG22 VAL A 82 74.540 -4.093 3.940 1.00 1.38 H new ATOM 0 HG23 VAL A 82 73.472 -2.917 3.138 1.00 1.38 H new ATOM 1255 N ARG A 83 72.664 -0.775 7.328 1.00 0.84 N ATOM 1256 CA ARG A 83 72.717 -0.010 8.606 1.00 0.93 C ATOM 1257 C ARG A 83 71.464 -0.286 9.441 1.00 0.93 C ATOM 1258 O ARG A 83 71.428 -0.026 10.628 1.00 1.23 O ATOM 1259 CB ARG A 83 72.771 1.459 8.185 1.00 0.95 C ATOM 1260 CG ARG A 83 73.704 2.226 9.125 1.00 1.53 C ATOM 1261 CD ARG A 83 75.078 2.377 8.469 1.00 1.50 C ATOM 1262 NE ARG A 83 75.715 3.525 9.172 1.00 1.75 N ATOM 1263 CZ ARG A 83 75.794 3.529 10.475 1.00 2.02 C ATOM 1264 NH1 ARG A 83 76.664 2.766 11.079 1.00 2.44 N ATOM 1265 NH2 ARG A 83 75.004 4.298 11.174 1.00 2.58 N ATOM 0 H ARG A 83 72.028 -0.400 6.624 1.00 0.84 H new ATOM 0 HA ARG A 83 73.573 -0.289 9.220 1.00 0.93 H new ATOM 0 HB2 ARG A 83 73.125 1.541 7.157 1.00 0.95 H new ATOM 0 HB3 ARG A 83 71.772 1.893 8.213 1.00 0.95 H new ATOM 0 HG2 ARG A 83 73.286 3.208 9.348 1.00 1.53 H new ATOM 0 HG3 ARG A 83 73.798 1.696 10.073 1.00 1.53 H new ATOM 0 HD2 ARG A 83 75.670 1.469 8.579 1.00 1.50 H new ATOM 0 HD3 ARG A 83 74.986 2.570 7.400 1.00 1.50 H new ATOM 0 HE ARG A 83 76.089 4.308 8.636 1.00 1.75 H new ATOM 0 HH11 ARG A 83 77.282 2.166 10.533 1.00 2.44 H new ATOM 0 HH12 ARG A 83 76.725 2.769 12.097 1.00 2.44 H new ATOM 0 HH21 ARG A 83 74.325 4.895 10.702 1.00 2.58 H new ATOM 0 HH22 ARG A 83 75.065 4.301 12.192 1.00 2.58 H new ATOM 1279 N CYS A 84 70.435 -0.809 8.831 1.00 0.81 N ATOM 1280 CA CYS A 84 69.186 -1.100 9.592 1.00 0.94 C ATOM 1281 C CYS A 84 69.413 -2.277 10.544 1.00 1.01 C ATOM 1282 O CYS A 84 68.721 -2.433 11.531 1.00 1.67 O ATOM 1283 CB CYS A 84 68.149 -1.461 8.528 1.00 1.20 C ATOM 1284 SG CYS A 84 67.775 0.000 7.529 1.00 1.56 S ATOM 0 H CYS A 84 70.405 -1.047 7.840 1.00 0.81 H new ATOM 0 HA CYS A 84 68.865 -0.255 10.201 1.00 0.94 H new ATOM 0 HB2 CYS A 84 68.528 -2.262 7.893 1.00 1.20 H new ATOM 0 HB3 CYS A 84 67.241 -1.833 9.002 1.00 1.20 H new ATOM 0 HG CYS A 84 68.807 0.302 6.798 1.00 1.56 H new ATOM 1290 N MET A 85 70.377 -3.107 10.254 1.00 1.25 N ATOM 1291 CA MET A 85 70.651 -4.273 11.141 1.00 1.43 C ATOM 1292 C MET A 85 72.053 -4.159 11.745 1.00 1.78 C ATOM 1293 O MET A 85 72.891 -3.425 11.260 1.00 2.66 O ATOM 1294 CB MET A 85 70.560 -5.496 10.228 1.00 1.49 C ATOM 1295 CG MET A 85 71.696 -5.456 9.205 1.00 1.71 C ATOM 1296 SD MET A 85 71.671 -6.971 8.215 1.00 1.93 S ATOM 1297 CE MET A 85 71.211 -6.206 6.642 1.00 1.59 C ATOM 0 H MET A 85 70.987 -3.028 9.441 1.00 1.25 H new ATOM 0 HA MET A 85 69.949 -4.332 11.973 1.00 1.43 H new ATOM 0 HB2 MET A 85 70.621 -6.410 10.819 1.00 1.49 H new ATOM 0 HB3 MET A 85 69.597 -5.511 9.717 1.00 1.49 H new ATOM 0 HG2 MET A 85 71.587 -4.585 8.559 1.00 1.71 H new ATOM 0 HG3 MET A 85 72.655 -5.357 9.714 1.00 1.71 H new ATOM 0 HE1 MET A 85 71.016 -6.983 5.903 1.00 1.59 H new ATOM 0 HE2 MET A 85 70.314 -5.602 6.780 1.00 1.59 H new ATOM 0 HE3 MET A 85 72.026 -5.571 6.294 1.00 1.59 H new