USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 610 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 69 SER OG : rot -132:sc= 0.871 USER MOD Set 1.2: A 71 THR OG1 : rot 180:sc= 0.00761 USER MOD Set 2.1: A 45 MET CE :methyl 162:sc= -0.362 (180deg=-0.647) USER MOD Set 2.2: A 81 MET CE :methyl -179:sc= -3.15! (180deg=-3.18!) 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 :FLIP amide:sc= -1.87 F(o=-2.7!,f=-1.9) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 16 GLN : amide:sc= -0.356 K(o=-0.36,f=-1.8!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 ASN : amide:sc= -0.0925 X(o=-0.093,f=-0.48) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot -57:sc= -0.108 USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -143:sc= -1.44 (180deg=-3.91!) USER MOD Single : A 50 GLN : amide:sc= -2.34 K(o=-2.3,f=-12!) USER MOD Single : A 51 ASN :FLIP amide:sc= 0.108! F(o=-0.69,f=0.11!) USER MOD Single : A 53 THR OG1 : rot -150:sc= -2.05! USER MOD Single : A 58 GLN : amide:sc= -5.29! C(o=-5.3!,f=-9.7!) USER MOD Single : A 60 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 80 MET CE :methyl -122:sc= -0.0666 (180deg=-1.31) USER MOD Single : A 84 CYS SG : rot 180:sc= 0 USER MOD Single : A 85 MET CE :methyl -147:sc= -0.142 (180deg=-1.2) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 78.920 -2.072 9.357 1.00 1.29 N ATOM 64 CA TYR A 5 78.042 -1.994 8.154 1.00 1.15 C ATOM 65 C TYR A 5 78.588 -0.953 7.174 1.00 1.04 C ATOM 66 O TYR A 5 78.612 -1.170 5.978 1.00 1.02 O ATOM 67 CB TYR A 5 76.672 -1.573 8.687 1.00 1.16 C ATOM 68 CG TYR A 5 75.948 -2.790 9.209 1.00 1.39 C ATOM 69 CD1 TYR A 5 76.551 -3.597 10.182 1.00 1.89 C ATOM 70 CD2 TYR A 5 74.676 -3.113 8.721 1.00 1.97 C ATOM 71 CE1 TYR A 5 75.884 -4.728 10.666 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.008 -4.245 9.204 1.00 2.21 C ATOM 73 CZ TYR A 5 74.612 -5.052 10.177 1.00 1.97 C ATOM 74 OH TYR A 5 73.954 -6.167 10.653 1.00 2.28 O ATOM 0 HA TYR A 5 77.990 -2.940 7.615 1.00 1.15 H new ATOM 0 HB2 TYR A 5 76.788 -0.836 9.481 1.00 1.16 H new ATOM 0 HB3 TYR A 5 76.090 -1.100 7.896 1.00 1.16 H new ATOM 0 HD1 TYR A 5 77.531 -3.346 10.559 1.00 1.89 H new ATOM 0 HD2 TYR A 5 74.210 -2.489 7.972 1.00 1.97 H new ATOM 0 HE1 TYR A 5 76.350 -5.350 11.416 1.00 2.12 H new ATOM 0 HE2 TYR A 5 73.028 -4.496 8.827 1.00 2.21 H new ATOM 0 HH TYR A 5 73.083 -6.247 10.210 1.00 2.28 H new ATOM 84 N LYS A 6 79.031 0.171 7.667 1.00 1.08 N ATOM 85 CA LYS A 6 79.581 1.212 6.753 1.00 1.15 C ATOM 86 C LYS A 6 80.621 0.585 5.823 1.00 1.34 C ATOM 87 O LYS A 6 80.878 1.074 4.741 1.00 1.48 O ATOM 88 CB LYS A 6 80.230 2.249 7.669 1.00 1.28 C ATOM 89 CG LYS A 6 79.314 3.469 7.789 1.00 1.93 C ATOM 90 CD LYS A 6 80.015 4.695 7.198 1.00 2.17 C ATOM 91 CE LYS A 6 80.134 4.534 5.681 1.00 3.13 C ATOM 92 NZ LYS A 6 80.326 5.917 5.161 1.00 3.45 N ATOM 0 H LYS A 6 79.036 0.413 8.658 1.00 1.08 H new ATOM 0 HA LYS A 6 78.813 1.660 6.122 1.00 1.15 H new ATOM 0 HB2 LYS A 6 80.410 1.818 8.654 1.00 1.28 H new ATOM 0 HB3 LYS A 6 81.199 2.547 7.269 1.00 1.28 H new ATOM 0 HG2 LYS A 6 78.376 3.286 7.265 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.065 3.648 8.835 1.00 1.93 H new ATOM 0 HD2 LYS A 6 79.453 5.598 7.435 1.00 2.17 H new ATOM 0 HD3 LYS A 6 81.004 4.810 7.641 1.00 2.17 H new ATOM 0 HE2 LYS A 6 80.975 3.893 5.417 1.00 3.13 H new ATOM 0 HE3 LYS A 6 79.239 4.075 5.261 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 80.416 5.889 4.125 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 79.507 6.503 5.422 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 81.189 6.326 5.572 1.00 3.45 H new ATOM 106 N ALA A 7 81.216 -0.502 6.237 1.00 1.45 N ATOM 107 CA ALA A 7 82.235 -1.169 5.377 1.00 1.74 C ATOM 108 C ALA A 7 81.546 -2.133 4.406 1.00 1.74 C ATOM 109 O ALA A 7 82.063 -2.442 3.351 1.00 1.92 O ATOM 110 CB ALA A 7 83.135 -1.935 6.348 1.00 1.95 C ATOM 0 H ALA A 7 81.040 -0.956 7.133 1.00 1.45 H new ATOM 0 HA ALA A 7 82.802 -0.458 4.776 1.00 1.74 H new ATOM 0 HB1 ALA A 7 83.914 -2.455 5.790 1.00 1.95 H new ATOM 0 HB2 ALA A 7 83.595 -1.236 7.047 1.00 1.95 H new ATOM 0 HB3 ALA A 7 82.539 -2.661 6.901 1.00 1.95 H new ATOM 116 N ALA A 8 80.380 -2.606 4.754 1.00 1.60 N ATOM 117 CA ALA A 8 79.654 -3.545 3.852 1.00 1.68 C ATOM 118 C ALA A 8 79.083 -2.779 2.656 1.00 1.49 C ATOM 119 O ALA A 8 79.193 -3.204 1.523 1.00 1.62 O ATOM 120 CB ALA A 8 78.525 -4.126 4.705 1.00 1.71 C ATOM 0 H ALA A 8 79.898 -2.382 5.625 1.00 1.60 H new ATOM 0 HA ALA A 8 80.303 -4.326 3.455 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.943 -4.829 4.109 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.949 -4.644 5.566 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.877 -3.320 5.049 1.00 1.71 H new ATOM 126 N VAL A 9 78.478 -1.650 2.902 1.00 1.25 N ATOM 127 CA VAL A 9 77.901 -0.851 1.783 1.00 1.20 C ATOM 128 C VAL A 9 79.022 -0.295 0.901 1.00 1.40 C ATOM 129 O VAL A 9 78.849 -0.089 -0.284 1.00 1.41 O ATOM 130 CB VAL A 9 77.138 0.286 2.464 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.526 1.201 1.402 1.00 1.83 C ATOM 132 CG2 VAL A 9 76.023 -0.301 3.333 1.00 1.52 C ATOM 0 H VAL A 9 78.358 -1.245 3.830 1.00 1.25 H new ATOM 0 HA VAL A 9 77.255 -1.446 1.137 1.00 1.20 H new ATOM 0 HB VAL A 9 77.823 0.861 3.086 1.00 1.13 H new ATOM 0 HG11 VAL A 9 75.983 2.011 1.889 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.318 1.618 0.781 1.00 1.83 H new ATOM 0 HG13 VAL A 9 75.840 0.627 0.779 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.477 0.507 3.820 1.00 1.52 H new ATOM 0 HG22 VAL A 9 75.339 -0.876 2.708 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.457 -0.953 4.091 1.00 1.52 H new ATOM 142 N GLU A 10 80.171 -0.052 1.470 1.00 1.64 N ATOM 143 CA GLU A 10 81.303 0.487 0.662 1.00 1.94 C ATOM 144 C GLU A 10 81.923 -0.626 -0.185 1.00 1.97 C ATOM 145 O GLU A 10 82.484 -0.382 -1.235 1.00 2.19 O ATOM 146 CB GLU A 10 82.312 1.005 1.687 1.00 2.23 C ATOM 147 CG GLU A 10 82.173 2.522 1.823 1.00 2.75 C ATOM 148 CD GLU A 10 82.921 3.209 0.678 1.00 3.11 C ATOM 149 OE1 GLU A 10 83.356 2.509 -0.223 1.00 3.35 O ATOM 150 OE2 GLU A 10 83.046 4.421 0.722 1.00 3.61 O ATOM 0 H GLU A 10 80.375 -0.203 2.458 1.00 1.64 H new ATOM 0 HA GLU A 10 80.983 1.270 -0.026 1.00 1.94 H new ATOM 0 HB2 GLU A 10 82.144 0.526 2.652 1.00 2.23 H new ATOM 0 HB3 GLU A 10 83.325 0.749 1.377 1.00 2.23 H new ATOM 0 HG2 GLU A 10 81.120 2.804 1.805 1.00 2.75 H new ATOM 0 HG3 GLU A 10 82.574 2.850 2.782 1.00 2.75 H new ATOM 157 N GLN A 11 81.829 -1.848 0.265 1.00 1.87 N ATOM 158 CA GLN A 11 82.414 -2.975 -0.514 1.00 2.00 C ATOM 159 C GLN A 11 81.809 -3.015 -1.919 1.00 1.46 C ATOM 160 O GLN A 11 82.423 -3.482 -2.858 1.00 1.69 O ATOM 161 CB GLN A 11 82.040 -4.234 0.269 1.00 2.54 C ATOM 162 CG GLN A 11 83.312 -4.900 0.797 1.00 3.27 C ATOM 163 CD GLN A 11 83.663 -4.319 2.167 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.036 -4.754 3.226 1.00 4.41 O flip ATOM 165 NE2 GLN A 11 84.514 -3.458 2.276 1.00 3.95 N flip ATOM 0 H GLN A 11 81.373 -2.114 1.138 1.00 1.87 H new ATOM 0 HA GLN A 11 83.493 -2.878 -0.636 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.380 -3.978 1.097 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.493 -4.926 -0.372 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.166 -5.977 0.874 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.135 -4.739 0.101 1.00 3.27 H new ATOM 0 HE21 GLN A 11 85.004 -3.118 1.449 1.00 3.95 H new ATOM 0 HE22 GLN A 11 84.738 -3.076 3.195 1.00 3.95 H new ATOM 174 N LEU A 12 80.607 -2.529 -2.072 1.00 1.14 N ATOM 175 CA LEU A 12 79.967 -2.539 -3.417 1.00 1.23 C ATOM 176 C LEU A 12 80.878 -1.857 -4.439 1.00 1.75 C ATOM 177 O LEU A 12 81.804 -1.152 -4.088 1.00 2.52 O ATOM 178 CB LEU A 12 78.667 -1.752 -3.245 1.00 1.10 C ATOM 179 CG LEU A 12 77.708 -2.538 -2.349 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.469 -1.689 -2.055 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.285 -3.825 -3.061 1.00 1.62 C ATOM 0 H LEU A 12 80.042 -2.126 -1.325 1.00 1.14 H new ATOM 0 HA LEU A 12 79.784 -3.550 -3.780 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.876 -0.777 -2.805 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.208 -1.571 -4.217 1.00 1.10 H new ATOM 0 HG LEU A 12 78.208 -2.786 -1.413 1.00 1.16 H new ATOM 0 HD11 LEU A 12 75.787 -2.250 -1.417 1.00 1.74 H new ATOM 0 HD12 LEU A 12 76.768 -0.772 -1.548 1.00 1.74 H new ATOM 0 HD13 LEU A 12 75.968 -1.440 -2.991 1.00 1.74 H new ATOM 0 HD21 LEU A 12 76.602 -4.386 -2.423 1.00 1.62 H new ATOM 0 HD22 LEU A 12 76.786 -3.576 -3.997 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.166 -4.432 -3.270 1.00 1.62 H new ATOM 193 N THR A 13 80.625 -2.061 -5.703 1.00 1.74 N ATOM 194 CA THR A 13 81.480 -1.424 -6.746 1.00 2.37 C ATOM 195 C THR A 13 80.853 -0.108 -7.214 1.00 2.28 C ATOM 196 O THR A 13 79.701 0.172 -6.947 1.00 1.84 O ATOM 197 CB THR A 13 81.527 -2.435 -7.894 1.00 2.87 C ATOM 198 OG1 THR A 13 80.507 -3.408 -7.712 1.00 2.80 O ATOM 199 CG2 THR A 13 82.892 -3.123 -7.913 1.00 3.47 C ATOM 0 H THR A 13 79.865 -2.640 -6.059 1.00 1.74 H new ATOM 0 HA THR A 13 82.476 -1.185 -6.373 1.00 2.37 H new ATOM 0 HB THR A 13 81.369 -1.917 -8.840 1.00 2.87 H new ATOM 0 HG1 THR A 13 80.536 -4.054 -8.448 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.925 -3.843 -8.731 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.674 -2.377 -8.055 1.00 3.47 H new ATOM 0 HG23 THR A 13 83.052 -3.641 -6.967 1.00 3.47 H new ATOM 207 N GLU A 14 81.602 0.703 -7.910 1.00 2.79 N ATOM 208 CA GLU A 14 81.048 1.998 -8.397 1.00 2.85 C ATOM 209 C GLU A 14 79.974 1.748 -9.458 1.00 2.54 C ATOM 210 O GLU A 14 78.891 2.295 -9.401 1.00 2.21 O ATOM 211 CB GLU A 14 82.240 2.737 -9.006 1.00 3.57 C ATOM 212 CG GLU A 14 83.041 3.423 -7.898 1.00 3.91 C ATOM 213 CD GLU A 14 84.360 3.947 -8.468 1.00 4.24 C ATOM 214 OE1 GLU A 14 84.346 4.435 -9.587 1.00 4.66 O ATOM 215 OE2 GLU A 14 85.360 3.852 -7.777 1.00 4.48 O ATOM 0 H GLU A 14 82.574 0.525 -8.163 1.00 2.79 H new ATOM 0 HA GLU A 14 80.578 2.572 -7.598 1.00 2.85 H new ATOM 0 HB2 GLU A 14 82.876 2.037 -9.548 1.00 3.57 H new ATOM 0 HB3 GLU A 14 81.892 3.476 -9.728 1.00 3.57 H new ATOM 0 HG2 GLU A 14 82.464 4.245 -7.474 1.00 3.91 H new ATOM 0 HG3 GLU A 14 83.237 2.720 -7.088 1.00 3.91 H new ATOM 222 N GLU A 15 80.267 0.923 -10.427 1.00 2.73 N ATOM 223 CA GLU A 15 79.265 0.638 -11.494 1.00 2.59 C ATOM 224 C GLU A 15 77.879 0.425 -10.878 1.00 2.19 C ATOM 225 O GLU A 15 76.871 0.778 -11.458 1.00 2.08 O ATOM 226 CB GLU A 15 79.755 -0.646 -12.166 1.00 3.01 C ATOM 227 CG GLU A 15 79.948 -1.736 -11.110 1.00 3.67 C ATOM 228 CD GLU A 15 81.148 -2.606 -11.489 1.00 4.32 C ATOM 229 OE1 GLU A 15 80.962 -3.534 -12.259 1.00 4.98 O ATOM 230 OE2 GLU A 15 82.232 -2.330 -11.002 1.00 4.51 O ATOM 0 H GLU A 15 81.157 0.434 -10.526 1.00 2.73 H new ATOM 0 HA GLU A 15 79.174 1.461 -12.203 1.00 2.59 H new ATOM 0 HB2 GLU A 15 79.034 -0.974 -12.915 1.00 3.01 H new ATOM 0 HB3 GLU A 15 80.694 -0.460 -12.687 1.00 3.01 H new ATOM 0 HG2 GLU A 15 80.107 -1.285 -10.131 1.00 3.67 H new ATOM 0 HG3 GLU A 15 79.050 -2.349 -11.036 1.00 3.67 H new ATOM 237 N GLN A 16 77.821 -0.150 -9.709 1.00 2.04 N ATOM 238 CA GLN A 16 76.499 -0.385 -9.059 1.00 1.73 C ATOM 239 C GLN A 16 76.028 0.882 -8.341 1.00 1.35 C ATOM 240 O GLN A 16 74.924 1.347 -8.544 1.00 1.17 O ATOM 241 CB GLN A 16 76.747 -1.513 -8.055 1.00 1.74 C ATOM 242 CG GLN A 16 75.453 -1.812 -7.293 1.00 2.16 C ATOM 243 CD GLN A 16 75.073 -3.281 -7.490 1.00 2.30 C ATOM 244 OE1 GLN A 16 75.408 -3.877 -8.494 1.00 3.06 O ATOM 245 NE2 GLN A 16 74.383 -3.892 -6.568 1.00 2.19 N ATOM 0 H GLN A 16 78.630 -0.467 -9.175 1.00 2.04 H new ATOM 0 HA GLN A 16 75.724 -0.645 -9.780 1.00 1.73 H new ATOM 0 HB2 GLN A 16 77.091 -2.408 -8.574 1.00 1.74 H new ATOM 0 HB3 GLN A 16 77.534 -1.227 -7.358 1.00 1.74 H new ATOM 0 HG2 GLN A 16 75.585 -1.599 -6.232 1.00 2.16 H new ATOM 0 HG3 GLN A 16 74.651 -1.167 -7.650 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.102 -3.391 -5.725 1.00 2.19 H new ATOM 0 HE22 GLN A 16 74.124 -4.871 -6.689 1.00 2.19 H new ATOM 254 N LYS A 17 76.855 1.443 -7.501 1.00 1.41 N ATOM 255 CA LYS A 17 76.453 2.680 -6.770 1.00 1.21 C ATOM 256 C LYS A 17 76.036 3.773 -7.759 1.00 1.08 C ATOM 257 O LYS A 17 75.402 4.744 -7.394 1.00 0.97 O ATOM 258 CB LYS A 17 77.703 3.106 -5.998 1.00 1.52 C ATOM 259 CG LYS A 17 77.440 2.993 -4.496 1.00 2.28 C ATOM 260 CD LYS A 17 78.037 1.686 -3.971 1.00 2.64 C ATOM 261 CE LYS A 17 79.271 1.993 -3.119 1.00 2.74 C ATOM 262 NZ LYS A 17 80.384 2.151 -4.096 1.00 2.91 N ATOM 0 H LYS A 17 77.791 1.099 -7.289 1.00 1.41 H new ATOM 0 HA LYS A 17 75.602 2.510 -6.111 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.548 2.477 -6.278 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.970 4.131 -6.255 1.00 1.52 H new ATOM 0 HG2 LYS A 17 77.881 3.842 -3.974 1.00 2.28 H new ATOM 0 HG3 LYS A 17 76.368 3.020 -4.301 1.00 2.28 H new ATOM 0 HD2 LYS A 17 77.297 1.149 -3.378 1.00 2.64 H new ATOM 0 HD3 LYS A 17 78.309 1.038 -4.804 1.00 2.64 H new ATOM 0 HE2 LYS A 17 79.129 2.900 -2.532 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.475 1.186 -2.415 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 81.265 2.364 -3.587 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.500 1.270 -4.636 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 80.165 2.930 -4.749 1.00 2.91 H new ATOM 276 N ASN A 18 76.391 3.627 -9.006 1.00 1.19 N ATOM 277 CA ASN A 18 76.019 4.661 -10.015 1.00 1.13 C ATOM 278 C ASN A 18 74.569 4.472 -10.468 1.00 0.92 C ATOM 279 O ASN A 18 73.822 5.420 -10.605 1.00 0.77 O ATOM 280 CB ASN A 18 76.979 4.434 -11.183 1.00 1.38 C ATOM 281 CG ASN A 18 77.915 5.636 -11.318 1.00 1.81 C ATOM 282 OD1 ASN A 18 77.484 6.769 -11.229 1.00 1.98 O ATOM 283 ND2 ASN A 18 79.187 5.438 -11.531 1.00 2.51 N ATOM 0 H ASN A 18 76.923 2.837 -9.371 1.00 1.19 H new ATOM 0 HA ASN A 18 76.092 5.672 -9.613 1.00 1.13 H new ATOM 0 HB2 ASN A 18 77.559 3.525 -11.019 1.00 1.38 H new ATOM 0 HB3 ASN A 18 76.417 4.292 -12.106 1.00 1.38 H new ATOM 0 HD21 ASN A 18 79.819 6.234 -11.623 1.00 2.51 H new ATOM 0 HD22 ASN A 18 79.550 4.488 -11.606 1.00 2.51 H new ATOM 290 N GLU A 19 74.165 3.254 -10.708 1.00 1.02 N ATOM 291 CA GLU A 19 72.768 3.004 -11.158 1.00 0.98 C ATOM 292 C GLU A 19 71.790 3.188 -9.993 1.00 0.83 C ATOM 293 O GLU A 19 70.665 3.607 -10.176 1.00 0.82 O ATOM 294 CB GLU A 19 72.769 1.553 -11.634 1.00 1.25 C ATOM 295 CG GLU A 19 71.409 1.216 -12.238 1.00 1.54 C ATOM 296 CD GLU A 19 71.578 0.135 -13.306 1.00 2.01 C ATOM 297 OE1 GLU A 19 72.568 0.182 -14.018 1.00 2.60 O ATOM 298 OE2 GLU A 19 70.715 -0.723 -13.395 1.00 2.48 O ATOM 0 H GLU A 19 74.744 2.420 -10.611 1.00 1.02 H new ATOM 0 HA GLU A 19 72.454 3.694 -11.941 1.00 0.98 H new ATOM 0 HB2 GLU A 19 73.555 1.402 -12.374 1.00 1.25 H new ATOM 0 HB3 GLU A 19 72.984 0.885 -10.800 1.00 1.25 H new ATOM 0 HG2 GLU A 19 70.729 0.870 -11.459 1.00 1.54 H new ATOM 0 HG3 GLU A 19 70.963 2.109 -12.677 1.00 1.54 H new ATOM 305 N PHE A 20 72.210 2.876 -8.798 1.00 0.83 N ATOM 306 CA PHE A 20 71.302 3.029 -7.625 1.00 0.78 C ATOM 307 C PHE A 20 70.979 4.508 -7.389 1.00 0.69 C ATOM 308 O PHE A 20 69.985 4.844 -6.776 1.00 0.74 O ATOM 309 CB PHE A 20 72.088 2.460 -6.442 1.00 0.94 C ATOM 310 CG PHE A 20 72.010 0.949 -6.448 1.00 1.20 C ATOM 311 CD1 PHE A 20 71.688 0.261 -7.627 1.00 2.07 C ATOM 312 CD2 PHE A 20 72.263 0.235 -5.271 1.00 1.96 C ATOM 313 CE1 PHE A 20 71.619 -1.137 -7.625 1.00 2.93 C ATOM 314 CE2 PHE A 20 72.194 -1.164 -5.270 1.00 2.88 C ATOM 315 CZ PHE A 20 71.872 -1.850 -6.447 1.00 3.19 C ATOM 0 H PHE A 20 73.142 2.522 -8.582 1.00 0.83 H new ATOM 0 HA PHE A 20 70.351 2.517 -7.772 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.129 2.779 -6.499 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.686 2.849 -5.507 1.00 0.94 H new ATOM 0 HD1 PHE A 20 71.493 0.810 -8.536 1.00 2.07 H new ATOM 0 HD2 PHE A 20 72.512 0.763 -4.363 1.00 1.96 H new ATOM 0 HE1 PHE A 20 71.370 -1.666 -8.533 1.00 2.93 H new ATOM 0 HE2 PHE A 20 72.389 -1.714 -4.361 1.00 2.88 H new ATOM 0 HZ PHE A 20 71.819 -2.929 -6.446 1.00 3.19 H new ATOM 325 N LYS A 21 71.811 5.394 -7.863 1.00 0.73 N ATOM 326 CA LYS A 21 71.548 6.848 -7.657 1.00 0.83 C ATOM 327 C LYS A 21 70.428 7.329 -8.583 1.00 0.81 C ATOM 328 O LYS A 21 69.531 8.038 -8.171 1.00 0.97 O ATOM 329 CB LYS A 21 72.867 7.542 -8.005 1.00 1.00 C ATOM 330 CG LYS A 21 72.934 8.895 -7.293 1.00 1.37 C ATOM 331 CD LYS A 21 73.593 9.925 -8.214 1.00 1.81 C ATOM 332 CE LYS A 21 72.798 11.233 -8.171 1.00 2.52 C ATOM 333 NZ LYS A 21 73.529 12.095 -7.201 1.00 3.32 N ATOM 0 H LYS A 21 72.661 5.175 -8.383 1.00 0.73 H new ATOM 0 HA LYS A 21 71.226 7.065 -6.638 1.00 0.83 H new ATOM 0 HB2 LYS A 21 73.709 6.918 -7.704 1.00 1.00 H new ATOM 0 HB3 LYS A 21 72.943 7.682 -9.083 1.00 1.00 H new ATOM 0 HG2 LYS A 21 71.931 9.224 -7.020 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.502 8.803 -6.367 1.00 1.37 H new ATOM 0 HD2 LYS A 21 74.622 10.102 -7.901 1.00 1.81 H new ATOM 0 HD3 LYS A 21 73.631 9.544 -9.234 1.00 1.81 H new ATOM 0 HE2 LYS A 21 72.750 11.699 -9.155 1.00 2.52 H new ATOM 0 HE3 LYS A 21 71.771 11.060 -7.850 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 73.044 13.011 -7.117 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 73.552 11.629 -6.272 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 74.502 12.248 -7.536 1.00 3.32 H new ATOM 347 N ALA A 22 70.472 6.953 -9.831 1.00 0.78 N ATOM 348 CA ALA A 22 69.408 7.394 -10.779 1.00 0.87 C ATOM 349 C ALA A 22 68.045 6.857 -10.333 1.00 0.81 C ATOM 350 O ALA A 22 67.102 7.602 -10.154 1.00 0.83 O ATOM 351 CB ALA A 22 69.805 6.796 -12.129 1.00 0.97 C ATOM 0 H ALA A 22 71.197 6.361 -10.236 1.00 0.78 H new ATOM 0 HA ALA A 22 69.321 8.480 -10.825 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.069 7.077 -12.882 1.00 0.97 H new ATOM 0 HB2 ALA A 22 70.785 7.175 -12.421 1.00 0.97 H new ATOM 0 HB3 ALA A 22 69.845 5.710 -12.048 1.00 0.97 H new ATOM 357 N ALA A 23 67.934 5.570 -10.151 1.00 0.80 N ATOM 358 CA ALA A 23 66.632 4.989 -9.716 1.00 0.81 C ATOM 359 C ALA A 23 66.265 5.508 -8.324 1.00 0.74 C ATOM 360 O ALA A 23 65.106 5.603 -7.972 1.00 0.77 O ATOM 361 CB ALA A 23 66.864 3.478 -9.682 1.00 0.89 C ATOM 0 H ALA A 23 68.688 4.896 -10.284 1.00 0.80 H new ATOM 0 HA ALA A 23 65.813 5.259 -10.383 1.00 0.81 H new ATOM 0 HB1 ALA A 23 65.948 2.976 -9.370 1.00 0.89 H new ATOM 0 HB2 ALA A 23 67.147 3.131 -10.676 1.00 0.89 H new ATOM 0 HB3 ALA A 23 67.662 3.248 -8.976 1.00 0.89 H new ATOM 367 N PHE A 24 67.244 5.849 -7.532 1.00 0.71 N ATOM 368 CA PHE A 24 66.949 6.366 -6.166 1.00 0.72 C ATOM 369 C PHE A 24 66.036 7.591 -6.255 1.00 0.71 C ATOM 370 O PHE A 24 65.081 7.722 -5.517 1.00 0.73 O ATOM 371 CB PHE A 24 68.309 6.751 -5.584 1.00 0.82 C ATOM 372 CG PHE A 24 68.107 7.600 -4.353 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.961 8.987 -4.476 1.00 1.81 C ATOM 374 CD2 PHE A 24 68.067 7.001 -3.087 1.00 1.51 C ATOM 375 CE1 PHE A 24 67.773 9.775 -3.334 1.00 2.09 C ATOM 376 CE2 PHE A 24 67.879 7.789 -1.946 1.00 1.88 C ATOM 377 CZ PHE A 24 67.732 9.176 -2.069 1.00 1.85 C ATOM 0 H PHE A 24 68.234 5.792 -7.771 1.00 0.71 H new ATOM 0 HA PHE A 24 66.437 5.630 -5.546 1.00 0.72 H new ATOM 0 HB2 PHE A 24 68.876 5.855 -5.332 1.00 0.82 H new ATOM 0 HB3 PHE A 24 68.892 7.298 -6.325 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.993 9.449 -5.452 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.181 5.931 -2.992 1.00 1.51 H new ATOM 0 HE1 PHE A 24 67.660 10.845 -3.429 1.00 2.09 H new ATOM 0 HE2 PHE A 24 67.847 7.327 -0.970 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.587 9.784 -1.188 1.00 1.85 H new ATOM 387 N ASP A 25 66.325 8.491 -7.156 1.00 0.81 N ATOM 388 CA ASP A 25 65.474 9.707 -7.294 1.00 0.97 C ATOM 389 C ASP A 25 64.118 9.338 -7.901 1.00 1.04 C ATOM 390 O ASP A 25 63.197 10.130 -7.912 1.00 1.23 O ATOM 391 CB ASP A 25 66.251 10.631 -8.234 1.00 1.18 C ATOM 392 CG ASP A 25 66.568 11.943 -7.513 1.00 1.57 C ATOM 393 OD1 ASP A 25 65.696 12.444 -6.823 1.00 1.98 O ATOM 394 OD2 ASP A 25 67.678 12.426 -7.666 1.00 2.18 O ATOM 0 H ASP A 25 67.113 8.437 -7.802 1.00 0.81 H new ATOM 0 HA ASP A 25 65.272 10.181 -6.333 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.174 10.148 -8.555 1.00 1.18 H new ATOM 0 HB3 ASP A 25 65.666 10.829 -9.132 1.00 1.18 H new ATOM 399 N ILE A 26 63.988 8.143 -8.412 1.00 0.99 N ATOM 400 CA ILE A 26 62.691 7.732 -9.020 1.00 1.18 C ATOM 401 C ILE A 26 61.715 7.253 -7.941 1.00 1.09 C ATOM 402 O ILE A 26 60.517 7.230 -8.141 1.00 1.23 O ATOM 403 CB ILE A 26 63.049 6.591 -9.967 1.00 1.38 C ATOM 404 CG1 ILE A 26 63.966 7.131 -11.072 1.00 1.55 C ATOM 405 CG2 ILE A 26 61.765 6.027 -10.579 1.00 1.60 C ATOM 406 CD1 ILE A 26 63.942 6.190 -12.277 1.00 1.61 C ATOM 0 H ILE A 26 64.722 7.436 -8.434 1.00 0.99 H new ATOM 0 HA ILE A 26 62.200 8.557 -9.536 1.00 1.18 H new ATOM 0 HB ILE A 26 63.565 5.798 -9.426 1.00 1.38 H new ATOM 0 HG12 ILE A 26 63.641 8.127 -11.372 1.00 1.55 H new ATOM 0 HG13 ILE A 26 64.984 7.228 -10.696 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.013 5.211 -11.257 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.117 5.655 -9.786 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.249 6.813 -11.131 1.00 1.60 H new ATOM 0 HD11 ILE A 26 64.596 6.581 -13.057 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.289 5.202 -11.974 1.00 1.61 H new ATOM 0 HD13 ILE A 26 62.924 6.115 -12.660 1.00 1.61 H new ATOM 418 N PHE A 27 62.215 6.868 -6.797 1.00 0.94 N ATOM 419 CA PHE A 27 61.307 6.388 -5.715 1.00 0.95 C ATOM 420 C PHE A 27 60.889 7.553 -4.812 1.00 0.79 C ATOM 421 O PHE A 27 60.016 7.418 -3.978 1.00 0.87 O ATOM 422 CB PHE A 27 62.137 5.369 -4.933 1.00 1.05 C ATOM 423 CG PHE A 27 62.700 4.342 -5.886 1.00 1.28 C ATOM 424 CD1 PHE A 27 61.836 3.511 -6.611 1.00 1.67 C ATOM 425 CD2 PHE A 27 64.085 4.217 -6.042 1.00 1.97 C ATOM 426 CE1 PHE A 27 62.358 2.557 -7.492 1.00 1.91 C ATOM 427 CE2 PHE A 27 64.607 3.262 -6.923 1.00 2.24 C ATOM 428 CZ PHE A 27 63.744 2.432 -7.648 1.00 1.91 C ATOM 0 H PHE A 27 63.208 6.865 -6.566 1.00 0.94 H new ATOM 0 HA PHE A 27 60.388 5.953 -6.108 1.00 0.95 H new ATOM 0 HB2 PHE A 27 62.946 5.872 -4.404 1.00 1.05 H new ATOM 0 HB3 PHE A 27 61.518 4.881 -4.180 1.00 1.05 H new ATOM 0 HD1 PHE A 27 60.767 3.607 -6.490 1.00 1.67 H new ATOM 0 HD2 PHE A 27 64.751 4.857 -5.483 1.00 1.97 H new ATOM 0 HE1 PHE A 27 61.692 1.917 -8.052 1.00 1.91 H new ATOM 0 HE2 PHE A 27 65.676 3.166 -7.043 1.00 2.24 H new ATOM 0 HZ PHE A 27 64.147 1.695 -8.327 1.00 1.91 H new ATOM 438 N VAL A 28 61.504 8.693 -4.969 1.00 0.76 N ATOM 439 CA VAL A 28 61.140 9.859 -4.119 1.00 0.78 C ATOM 440 C VAL A 28 59.965 10.622 -4.735 1.00 0.97 C ATOM 441 O VAL A 28 59.465 11.573 -4.168 1.00 1.39 O ATOM 442 CB VAL A 28 62.393 10.729 -4.101 1.00 0.77 C ATOM 443 CG1 VAL A 28 63.559 9.931 -3.519 1.00 1.33 C ATOM 444 CG2 VAL A 28 62.735 11.165 -5.528 1.00 1.34 C ATOM 0 H VAL A 28 62.243 8.866 -5.650 1.00 0.76 H new ATOM 0 HA VAL A 28 60.829 9.562 -3.117 1.00 0.78 H new ATOM 0 HB VAL A 28 62.213 11.611 -3.486 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.455 10.552 -3.506 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.317 9.622 -2.502 1.00 1.33 H new ATOM 0 HG13 VAL A 28 63.739 9.049 -4.133 1.00 1.33 H new ATOM 0 HG21 VAL A 28 63.630 11.787 -5.514 1.00 1.34 H new ATOM 0 HG22 VAL A 28 62.914 10.284 -6.144 1.00 1.34 H new ATOM 0 HG23 VAL A 28 61.904 11.735 -5.943 1.00 1.34 H new ATOM 454 N LEU A 29 59.520 10.214 -5.892 1.00 1.11 N ATOM 455 CA LEU A 29 58.378 10.918 -6.541 1.00 1.39 C ATOM 456 C LEU A 29 57.233 11.094 -5.541 1.00 1.56 C ATOM 457 O LEU A 29 56.380 10.240 -5.400 1.00 1.98 O ATOM 458 CB LEU A 29 57.953 10.009 -7.692 1.00 1.45 C ATOM 459 CG LEU A 29 58.944 10.157 -8.847 1.00 1.71 C ATOM 460 CD1 LEU A 29 58.663 9.087 -9.903 1.00 2.28 C ATOM 461 CD2 LEU A 29 58.788 11.546 -9.474 1.00 2.41 C ATOM 0 H LEU A 29 59.898 9.424 -6.416 1.00 1.11 H new ATOM 0 HA LEU A 29 58.650 11.914 -6.891 1.00 1.39 H new ATOM 0 HB2 LEU A 29 57.919 8.972 -7.358 1.00 1.45 H new ATOM 0 HB3 LEU A 29 56.948 10.270 -8.024 1.00 1.45 H new ATOM 0 HG LEU A 29 59.960 10.037 -8.472 1.00 1.71 H new ATOM 0 HD11 LEU A 29 59.370 9.193 -10.726 1.00 2.28 H new ATOM 0 HD12 LEU A 29 58.771 8.098 -9.457 1.00 2.28 H new ATOM 0 HD13 LEU A 29 57.647 9.206 -10.280 1.00 2.28 H new ATOM 0 HD21 LEU A 29 59.493 11.655 -10.298 1.00 2.41 H new ATOM 0 HD22 LEU A 29 57.771 11.664 -9.849 1.00 2.41 H new ATOM 0 HD23 LEU A 29 58.988 12.309 -8.722 1.00 2.41 H new ATOM 473 N GLY A 30 57.211 12.197 -4.843 1.00 1.92 N ATOM 474 CA GLY A 30 56.125 12.429 -3.850 1.00 2.16 C ATOM 475 C GLY A 30 56.744 12.739 -2.486 1.00 1.95 C ATOM 476 O GLY A 30 56.116 13.325 -1.627 1.00 2.01 O ATOM 0 H GLY A 30 57.898 12.947 -4.918 1.00 1.92 H new ATOM 0 HA2 GLY A 30 55.493 13.257 -4.172 1.00 2.16 H new ATOM 0 HA3 GLY A 30 55.486 11.549 -3.780 1.00 2.16 H new ATOM 480 N ALA A 31 57.973 12.347 -2.280 1.00 1.94 N ATOM 481 CA ALA A 31 58.633 12.619 -0.972 1.00 1.87 C ATOM 482 C ALA A 31 58.575 14.115 -0.648 1.00 2.03 C ATOM 483 O ALA A 31 57.928 14.883 -1.333 1.00 2.28 O ATOM 484 CB ALA A 31 60.081 12.169 -1.160 1.00 1.50 C ATOM 0 H ALA A 31 58.547 11.851 -2.961 1.00 1.94 H new ATOM 0 HA ALA A 31 58.146 12.098 -0.148 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.637 12.337 -0.238 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.103 11.108 -1.409 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.538 12.741 -1.968 1.00 1.50 H new ATOM 490 N GLU A 32 59.247 14.534 0.388 1.00 2.22 N ATOM 491 CA GLU A 32 59.233 15.980 0.754 1.00 2.52 C ATOM 492 C GLU A 32 60.623 16.586 0.557 1.00 2.19 C ATOM 493 O GLU A 32 60.769 17.673 0.033 1.00 2.44 O ATOM 494 CB GLU A 32 58.841 16.014 2.232 1.00 3.02 C ATOM 495 CG GLU A 32 57.640 15.096 2.467 1.00 3.65 C ATOM 496 CD GLU A 32 57.275 15.106 3.952 1.00 4.03 C ATOM 497 OE1 GLU A 32 58.150 14.841 4.758 1.00 4.40 O ATOM 498 OE2 GLU A 32 56.126 15.379 4.258 1.00 4.34 O ATOM 0 H GLU A 32 59.806 13.938 0.998 1.00 2.22 H new ATOM 0 HA GLU A 32 58.543 16.554 0.136 1.00 2.52 H new ATOM 0 HB2 GLU A 32 59.681 15.695 2.849 1.00 3.02 H new ATOM 0 HB3 GLU A 32 58.596 17.033 2.530 1.00 3.02 H new ATOM 0 HG2 GLU A 32 56.791 15.430 1.870 1.00 3.65 H new ATOM 0 HG3 GLU A 32 57.876 14.081 2.146 1.00 3.65 H new ATOM 505 N ASP A 33 61.647 15.893 0.974 1.00 1.88 N ATOM 506 CA ASP A 33 63.029 16.430 0.812 1.00 1.82 C ATOM 507 C ASP A 33 63.779 15.646 -0.268 1.00 1.49 C ATOM 508 O ASP A 33 64.978 15.774 -0.420 1.00 1.70 O ATOM 509 CB ASP A 33 63.691 16.232 2.175 1.00 2.02 C ATOM 510 CG ASP A 33 63.737 14.740 2.508 1.00 2.43 C ATOM 511 OD1 ASP A 33 63.012 13.990 1.874 1.00 2.79 O ATOM 512 OD2 ASP A 33 64.494 14.372 3.391 1.00 2.98 O ATOM 0 H ASP A 33 61.587 14.978 1.420 1.00 1.88 H new ATOM 0 HA ASP A 33 63.033 17.476 0.504 1.00 1.82 H new ATOM 0 HB2 ASP A 33 64.700 16.644 2.164 1.00 2.02 H new ATOM 0 HB3 ASP A 33 63.135 16.770 2.943 1.00 2.02 H new ATOM 517 N GLY A 34 63.083 14.837 -1.019 1.00 1.25 N ATOM 518 CA GLY A 34 63.759 14.047 -2.087 1.00 1.06 C ATOM 519 C GLY A 34 64.275 12.732 -1.502 1.00 0.97 C ATOM 520 O GLY A 34 65.410 12.352 -1.710 1.00 1.19 O ATOM 0 H GLY A 34 62.077 14.689 -0.940 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.063 13.846 -2.901 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.586 14.619 -2.508 1.00 1.06 H new ATOM 524 N CYS A 35 63.452 12.033 -0.770 1.00 0.83 N ATOM 525 CA CYS A 35 63.898 10.741 -0.172 1.00 0.79 C ATOM 526 C CYS A 35 62.956 9.611 -0.596 1.00 0.72 C ATOM 527 O CYS A 35 61.988 9.827 -1.297 1.00 0.75 O ATOM 528 CB CYS A 35 63.828 10.961 1.338 1.00 0.83 C ATOM 529 SG CYS A 35 65.305 11.852 1.888 1.00 1.87 S ATOM 0 H CYS A 35 62.490 12.300 -0.560 1.00 0.83 H new ATOM 0 HA CYS A 35 64.899 10.457 -0.496 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.933 11.528 1.592 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.756 10.003 1.853 1.00 0.83 H new ATOM 0 HG CYS A 35 66.367 11.189 1.538 1.00 1.87 H new ATOM 535 N ILE A 36 63.234 8.407 -0.177 1.00 0.68 N ATOM 536 CA ILE A 36 62.353 7.264 -0.557 1.00 0.69 C ATOM 537 C ILE A 36 61.607 6.749 0.677 1.00 0.78 C ATOM 538 O ILE A 36 62.202 6.231 1.601 1.00 0.91 O ATOM 539 CB ILE A 36 63.289 6.178 -1.108 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.499 6.818 -1.800 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.529 5.322 -2.123 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.397 5.722 -2.377 1.00 0.76 C ATOM 0 H ILE A 36 64.031 8.164 0.411 1.00 0.68 H new ATOM 0 HA ILE A 36 61.605 7.555 -1.294 1.00 0.69 H new ATOM 0 HB ILE A 36 63.636 5.560 -0.280 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.166 7.485 -2.595 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.059 7.425 -1.088 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.191 4.550 -2.516 1.00 0.65 H new ATOM 0 HG22 ILE A 36 61.674 4.853 -1.636 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.180 5.952 -2.941 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.257 6.177 -2.869 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.741 5.072 -1.572 1.00 0.76 H new ATOM 0 HD13 ILE A 36 64.834 5.134 -3.102 1.00 0.76 H new ATOM 554 N SER A 37 60.310 6.892 0.704 1.00 0.79 N ATOM 555 CA SER A 37 59.530 6.415 1.882 1.00 0.91 C ATOM 556 C SER A 37 59.504 4.884 1.922 1.00 0.85 C ATOM 557 O SER A 37 59.881 4.221 0.978 1.00 0.92 O ATOM 558 CB SER A 37 58.121 6.970 1.676 1.00 1.09 C ATOM 559 OG SER A 37 57.488 7.123 2.939 1.00 1.94 O ATOM 0 H SER A 37 59.756 7.319 -0.039 1.00 0.79 H new ATOM 0 HA SER A 37 59.966 6.747 2.824 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.167 7.929 1.161 1.00 1.09 H new ATOM 0 HB3 SER A 37 57.541 6.297 1.045 1.00 1.09 H new ATOM 0 HG SER A 37 56.585 7.480 2.811 1.00 1.94 H new ATOM 565 N THR A 38 59.057 4.321 3.012 1.00 0.88 N ATOM 566 CA THR A 38 59.004 2.834 3.116 1.00 1.02 C ATOM 567 C THR A 38 57.882 2.282 2.231 1.00 1.13 C ATOM 568 O THR A 38 57.940 1.160 1.767 1.00 1.48 O ATOM 569 CB THR A 38 58.718 2.549 4.591 1.00 1.12 C ATOM 570 OG1 THR A 38 57.472 3.129 4.950 1.00 1.47 O ATOM 571 CG2 THR A 38 59.829 3.152 5.452 1.00 1.25 C ATOM 0 H THR A 38 58.726 4.826 3.834 1.00 0.88 H new ATOM 0 HA THR A 38 59.929 2.363 2.784 1.00 1.02 H new ATOM 0 HB THR A 38 58.679 1.472 4.753 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.286 2.946 5.895 1.00 1.47 H new ATOM 0 HG21 THR A 38 59.625 2.949 6.503 1.00 1.25 H new ATOM 0 HG22 THR A 38 60.785 2.708 5.175 1.00 1.25 H new ATOM 0 HG23 THR A 38 59.869 4.229 5.292 1.00 1.25 H new ATOM 579 N LYS A 39 56.863 3.062 1.991 1.00 1.09 N ATOM 580 CA LYS A 39 55.742 2.582 1.133 1.00 1.33 C ATOM 581 C LYS A 39 56.250 2.297 -0.283 1.00 1.20 C ATOM 582 O LYS A 39 55.815 1.368 -0.935 1.00 1.45 O ATOM 583 CB LYS A 39 54.732 3.729 1.122 1.00 1.57 C ATOM 584 CG LYS A 39 54.021 3.798 2.474 1.00 2.27 C ATOM 585 CD LYS A 39 53.230 2.507 2.698 1.00 2.86 C ATOM 586 CE LYS A 39 51.995 2.806 3.552 1.00 3.52 C ATOM 587 NZ LYS A 39 51.526 1.474 4.027 1.00 4.37 N ATOM 0 H LYS A 39 56.758 4.010 2.352 1.00 1.09 H new ATOM 0 HA LYS A 39 55.301 1.657 1.505 1.00 1.33 H new ATOM 0 HB2 LYS A 39 55.239 4.672 0.918 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.005 3.579 0.324 1.00 1.57 H new ATOM 0 HG2 LYS A 39 54.749 3.935 3.274 1.00 2.27 H new ATOM 0 HG3 LYS A 39 53.351 4.658 2.502 1.00 2.27 H new ATOM 0 HD2 LYS A 39 52.929 2.082 1.741 1.00 2.86 H new ATOM 0 HD3 LYS A 39 53.857 1.765 3.193 1.00 2.86 H new ATOM 0 HE2 LYS A 39 52.242 3.459 4.389 1.00 3.52 H new ATOM 0 HE3 LYS A 39 51.225 3.311 2.969 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 50.681 1.595 4.620 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 51.292 0.876 3.209 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 52.278 1.020 4.584 1.00 4.37 H new ATOM 601 N GLU A 40 57.169 3.091 -0.762 1.00 0.96 N ATOM 602 CA GLU A 40 57.708 2.868 -2.135 1.00 0.95 C ATOM 603 C GLU A 40 58.833 1.829 -2.101 1.00 0.84 C ATOM 604 O GLU A 40 59.009 1.062 -3.025 1.00 0.95 O ATOM 605 CB GLU A 40 58.247 4.231 -2.572 1.00 1.08 C ATOM 606 CG GLU A 40 57.078 5.166 -2.890 1.00 1.33 C ATOM 607 CD GLU A 40 56.503 4.818 -4.263 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.206 4.191 -5.037 1.00 1.99 O ATOM 609 OE2 GLU A 40 55.367 5.186 -4.518 1.00 2.70 O ATOM 0 H GLU A 40 57.570 3.885 -0.262 1.00 0.96 H new ATOM 0 HA GLU A 40 56.950 2.490 -2.821 1.00 0.95 H new ATOM 0 HB2 GLU A 40 58.864 4.660 -1.783 1.00 1.08 H new ATOM 0 HB3 GLU A 40 58.884 4.117 -3.449 1.00 1.08 H new ATOM 0 HG2 GLU A 40 56.306 5.072 -2.127 1.00 1.33 H new ATOM 0 HG3 GLU A 40 57.414 6.203 -2.877 1.00 1.33 H new ATOM 616 N LEU A 41 59.594 1.801 -1.041 1.00 0.81 N ATOM 617 CA LEU A 41 60.709 0.814 -0.946 1.00 0.75 C ATOM 618 C LEU A 41 60.252 -0.554 -1.455 1.00 0.77 C ATOM 619 O LEU A 41 60.819 -1.104 -2.378 1.00 0.77 O ATOM 620 CB LEU A 41 61.051 0.746 0.544 1.00 0.82 C ATOM 621 CG LEU A 41 62.333 -0.066 0.743 1.00 0.89 C ATOM 622 CD1 LEU A 41 62.037 -1.549 0.518 1.00 1.10 C ATOM 623 CD2 LEU A 41 63.394 0.399 -0.257 1.00 1.20 C ATOM 0 H LEU A 41 59.492 2.419 -0.236 1.00 0.81 H new ATOM 0 HA LEU A 41 61.569 1.104 -1.550 1.00 0.75 H new ATOM 0 HB2 LEU A 41 61.181 1.752 0.943 1.00 0.82 H new ATOM 0 HB3 LEU A 41 60.230 0.288 1.095 1.00 0.82 H new ATOM 0 HG LEU A 41 62.702 0.082 1.758 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.950 -2.128 0.660 1.00 1.10 H new ATOM 0 HD12 LEU A 41 61.282 -1.882 1.231 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.668 -1.696 -0.497 1.00 1.10 H new ATOM 0 HD21 LEU A 41 64.307 -0.180 -0.115 1.00 1.20 H new ATOM 0 HD22 LEU A 41 63.026 0.252 -1.272 1.00 1.20 H new ATOM 0 HD23 LEU A 41 63.606 1.456 -0.097 1.00 1.20 H new ATOM 635 N GLY A 42 59.229 -1.108 -0.865 1.00 0.88 N ATOM 636 CA GLY A 42 58.741 -2.440 -1.320 1.00 1.02 C ATOM 637 C GLY A 42 58.658 -2.455 -2.847 1.00 0.99 C ATOM 638 O GLY A 42 59.167 -3.346 -3.497 1.00 1.11 O ATOM 0 H GLY A 42 58.711 -0.697 -0.089 1.00 0.88 H new ATOM 0 HA2 GLY A 42 59.414 -3.224 -0.974 1.00 1.02 H new ATOM 0 HA3 GLY A 42 57.761 -2.647 -0.889 1.00 1.02 H new ATOM 642 N LYS A 43 58.020 -1.475 -3.426 1.00 0.91 N ATOM 643 CA LYS A 43 57.906 -1.434 -4.912 1.00 1.00 C ATOM 644 C LYS A 43 59.294 -1.291 -5.544 1.00 0.84 C ATOM 645 O LYS A 43 59.566 -1.839 -6.594 1.00 0.89 O ATOM 646 CB LYS A 43 57.051 -0.202 -5.212 1.00 1.12 C ATOM 647 CG LYS A 43 55.625 -0.436 -4.710 1.00 1.32 C ATOM 648 CD LYS A 43 54.652 0.424 -5.519 1.00 1.85 C ATOM 649 CE LYS A 43 53.224 -0.078 -5.301 1.00 2.24 C ATOM 650 NZ LYS A 43 52.785 0.558 -4.028 1.00 2.80 N ATOM 0 H LYS A 43 57.573 -0.701 -2.935 1.00 0.91 H new ATOM 0 HA LYS A 43 57.464 -2.344 -5.317 1.00 1.00 H new ATOM 0 HB2 LYS A 43 57.478 0.677 -4.729 1.00 1.12 H new ATOM 0 HB3 LYS A 43 57.043 -0.004 -6.284 1.00 1.12 H new ATOM 0 HG2 LYS A 43 55.362 -1.490 -4.806 1.00 1.32 H new ATOM 0 HG3 LYS A 43 55.555 -0.185 -3.651 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.732 1.467 -5.214 1.00 1.85 H new ATOM 0 HD3 LYS A 43 54.906 0.381 -6.578 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.575 0.206 -6.129 1.00 2.24 H new ATOM 0 HE3 LYS A 43 53.194 -1.165 -5.231 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 51.812 0.262 -3.809 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 53.418 0.264 -3.257 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 52.818 1.593 -4.128 1.00 2.80 H new ATOM 664 N VAL A 44 60.174 -0.562 -4.913 1.00 0.75 N ATOM 665 CA VAL A 44 61.542 -0.388 -5.480 1.00 0.68 C ATOM 666 C VAL A 44 62.266 -1.734 -5.531 1.00 0.68 C ATOM 667 O VAL A 44 62.854 -2.097 -6.531 1.00 0.76 O ATOM 668 CB VAL A 44 62.252 0.563 -4.519 1.00 0.72 C ATOM 669 CG1 VAL A 44 63.596 0.981 -5.116 1.00 1.10 C ATOM 670 CG2 VAL A 44 61.382 1.803 -4.298 1.00 1.70 C ATOM 0 H VAL A 44 60.005 -0.080 -4.030 1.00 0.75 H new ATOM 0 HA VAL A 44 61.520 0.002 -6.498 1.00 0.68 H new ATOM 0 HB VAL A 44 62.420 0.061 -3.566 1.00 0.72 H new ATOM 0 HG11 VAL A 44 64.103 1.660 -4.430 1.00 1.10 H new ATOM 0 HG12 VAL A 44 64.214 0.097 -5.275 1.00 1.10 H new ATOM 0 HG13 VAL A 44 63.430 1.484 -6.069 1.00 1.10 H new ATOM 0 HG21 VAL A 44 61.886 2.484 -3.612 1.00 1.70 H new ATOM 0 HG22 VAL A 44 61.216 2.305 -5.251 1.00 1.70 H new ATOM 0 HG23 VAL A 44 60.424 1.504 -3.873 1.00 1.70 H new ATOM 680 N MET A 45 62.230 -2.477 -4.459 1.00 0.79 N ATOM 681 CA MET A 45 62.917 -3.800 -4.443 1.00 0.99 C ATOM 682 C MET A 45 62.547 -4.605 -5.691 1.00 1.03 C ATOM 683 O MET A 45 63.402 -5.099 -6.399 1.00 1.16 O ATOM 684 CB MET A 45 62.402 -4.495 -3.181 1.00 1.26 C ATOM 685 CG MET A 45 63.120 -3.928 -1.956 1.00 1.54 C ATOM 686 SD MET A 45 64.592 -4.921 -1.603 1.00 2.11 S ATOM 687 CE MET A 45 65.820 -3.720 -2.172 1.00 1.74 C ATOM 0 H MET A 45 61.754 -2.225 -3.593 1.00 0.79 H new ATOM 0 HA MET A 45 64.003 -3.703 -4.442 1.00 0.99 H new ATOM 0 HB2 MET A 45 61.326 -4.348 -3.085 1.00 1.26 H new ATOM 0 HB3 MET A 45 62.572 -5.569 -3.250 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.403 -2.891 -2.135 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.451 -3.932 -1.095 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.797 -3.977 -1.763 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.867 -3.735 -3.261 1.00 1.74 H new ATOM 0 HE3 MET A 45 65.537 -2.723 -1.835 1.00 1.74 H new ATOM 697 N ARG A 46 61.278 -4.742 -5.967 1.00 1.05 N ATOM 698 CA ARG A 46 60.856 -5.516 -7.171 1.00 1.22 C ATOM 699 C ARG A 46 61.509 -4.937 -8.428 1.00 1.26 C ATOM 700 O ARG A 46 62.143 -5.639 -9.189 1.00 1.51 O ATOM 701 CB ARG A 46 59.336 -5.354 -7.233 1.00 1.28 C ATOM 702 CG ARG A 46 58.683 -6.282 -6.208 1.00 1.46 C ATOM 703 CD ARG A 46 57.294 -6.694 -6.703 1.00 1.98 C ATOM 704 NE ARG A 46 56.496 -6.918 -5.466 1.00 2.34 N ATOM 705 CZ ARG A 46 55.242 -7.269 -5.554 1.00 2.82 C ATOM 706 NH1 ARG A 46 54.614 -7.172 -6.692 1.00 3.26 N ATOM 707 NH2 ARG A 46 54.616 -7.716 -4.499 1.00 3.34 N ATOM 0 H ARG A 46 60.516 -4.352 -5.412 1.00 1.05 H new ATOM 0 HA ARG A 46 61.153 -6.563 -7.113 1.00 1.22 H new ATOM 0 HB2 ARG A 46 59.061 -4.319 -7.030 1.00 1.28 H new ATOM 0 HB3 ARG A 46 58.975 -5.589 -8.234 1.00 1.28 H new ATOM 0 HG2 ARG A 46 59.303 -7.165 -6.055 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.603 -5.778 -5.245 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.850 -5.916 -7.324 1.00 1.98 H new ATOM 0 HD3 ARG A 46 57.343 -7.598 -7.310 1.00 1.98 H new ATOM 0 HE ARG A 46 56.929 -6.797 -4.550 1.00 2.34 H new ATOM 0 HH11 ARG A 46 55.103 -6.821 -7.516 1.00 3.26 H new ATOM 0 HH12 ARG A 46 53.634 -7.447 -6.759 1.00 3.26 H new ATOM 0 HH21 ARG A 46 55.107 -7.790 -3.608 1.00 3.34 H new ATOM 0 HH22 ARG A 46 53.636 -7.991 -4.566 1.00 3.34 H new ATOM 721 N MET A 47 61.362 -3.659 -8.651 1.00 1.11 N ATOM 722 CA MET A 47 61.976 -3.038 -9.859 1.00 1.26 C ATOM 723 C MET A 47 63.470 -3.368 -9.920 1.00 1.19 C ATOM 724 O MET A 47 63.982 -3.783 -10.941 1.00 1.31 O ATOM 725 CB MET A 47 61.764 -1.535 -9.680 1.00 1.28 C ATOM 726 CG MET A 47 60.285 -1.202 -9.883 1.00 1.46 C ATOM 727 SD MET A 47 60.105 -0.064 -11.279 1.00 1.99 S ATOM 728 CE MET A 47 61.393 1.108 -10.786 1.00 2.19 C ATOM 0 H MET A 47 60.844 -3.019 -8.049 1.00 1.11 H new ATOM 0 HA MET A 47 61.533 -3.404 -10.785 1.00 1.26 H new ATOM 0 HB2 MET A 47 62.084 -1.228 -8.684 1.00 1.28 H new ATOM 0 HB3 MET A 47 62.374 -0.983 -10.395 1.00 1.28 H new ATOM 0 HG2 MET A 47 59.719 -2.114 -10.069 1.00 1.46 H new ATOM 0 HG3 MET A 47 59.876 -0.752 -8.979 1.00 1.46 H new ATOM 0 HE1 MET A 47 61.077 2.121 -11.034 1.00 2.19 H new ATOM 0 HE2 MET A 47 61.561 1.033 -9.712 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.318 0.876 -11.315 1.00 2.19 H new ATOM 738 N LEU A 48 64.172 -3.188 -8.836 1.00 1.09 N ATOM 739 CA LEU A 48 65.632 -3.492 -8.835 1.00 1.18 C ATOM 740 C LEU A 48 65.862 -4.987 -9.083 1.00 1.51 C ATOM 741 O LEU A 48 66.328 -5.387 -10.132 1.00 1.89 O ATOM 742 CB LEU A 48 66.117 -3.098 -7.441 1.00 1.18 C ATOM 743 CG LEU A 48 65.948 -1.590 -7.251 1.00 1.35 C ATOM 744 CD1 LEU A 48 66.563 -1.170 -5.915 1.00 2.05 C ATOM 745 CD2 LEU A 48 66.652 -0.853 -8.391 1.00 1.70 C ATOM 0 H LEU A 48 63.799 -2.844 -7.951 1.00 1.09 H new ATOM 0 HA LEU A 48 66.166 -2.955 -9.619 1.00 1.18 H new ATOM 0 HB2 LEU A 48 65.551 -3.637 -6.681 1.00 1.18 H new ATOM 0 HB3 LEU A 48 67.163 -3.376 -7.316 1.00 1.18 H new ATOM 0 HG LEU A 48 64.887 -1.340 -7.255 1.00 1.35 H new ATOM 0 HD11 LEU A 48 66.442 -0.095 -5.781 1.00 2.05 H new ATOM 0 HD12 LEU A 48 66.062 -1.696 -5.102 1.00 2.05 H new ATOM 0 HD13 LEU A 48 67.624 -1.419 -5.909 1.00 2.05 H new ATOM 0 HD21 LEU A 48 66.533 0.222 -8.258 1.00 1.70 H new ATOM 0 HD22 LEU A 48 67.713 -1.104 -8.386 1.00 1.70 H new ATOM 0 HD23 LEU A 48 66.213 -1.151 -9.343 1.00 1.70 H new ATOM 757 N GLY A 49 65.542 -5.814 -8.127 1.00 1.56 N ATOM 758 CA GLY A 49 65.744 -7.279 -8.313 1.00 1.97 C ATOM 759 C GLY A 49 65.514 -8.003 -6.986 1.00 1.69 C ATOM 760 O GLY A 49 66.175 -8.973 -6.674 1.00 1.87 O ATOM 0 H GLY A 49 65.150 -5.540 -7.226 1.00 1.56 H new ATOM 0 HA2 GLY A 49 65.056 -7.658 -9.069 1.00 1.97 H new ATOM 0 HA3 GLY A 49 66.754 -7.474 -8.674 1.00 1.97 H new ATOM 764 N GLN A 50 64.580 -7.540 -6.201 1.00 1.38 N ATOM 765 CA GLN A 50 64.307 -8.205 -4.895 1.00 1.26 C ATOM 766 C GLN A 50 62.801 -8.422 -4.721 1.00 1.19 C ATOM 767 O GLN A 50 62.000 -7.929 -5.492 1.00 1.25 O ATOM 768 CB GLN A 50 64.837 -7.235 -3.839 1.00 1.39 C ATOM 769 CG GLN A 50 66.367 -7.249 -3.861 1.00 1.69 C ATOM 770 CD GLN A 50 66.875 -6.171 -4.822 1.00 2.12 C ATOM 771 OE1 GLN A 50 66.095 -5.454 -5.416 1.00 2.58 O ATOM 772 NE2 GLN A 50 68.160 -6.028 -5.001 1.00 2.76 N ATOM 0 H GLN A 50 63.994 -6.731 -6.407 1.00 1.38 H new ATOM 0 HA GLN A 50 64.780 -9.184 -4.820 1.00 1.26 H new ATOM 0 HB2 GLN A 50 64.468 -6.228 -4.036 1.00 1.39 H new ATOM 0 HB3 GLN A 50 64.474 -7.520 -2.852 1.00 1.39 H new ATOM 0 HG2 GLN A 50 66.757 -7.071 -2.859 1.00 1.69 H new ATOM 0 HG3 GLN A 50 66.728 -8.229 -4.174 1.00 1.69 H new ATOM 0 HE21 GLN A 50 68.815 -6.630 -4.502 1.00 2.76 H new ATOM 0 HE22 GLN A 50 68.510 -5.314 -5.640 1.00 2.76 H new ATOM 781 N ASN A 51 62.407 -9.158 -3.717 1.00 1.22 N ATOM 782 CA ASN A 51 60.951 -9.403 -3.504 1.00 1.29 C ATOM 783 C ASN A 51 60.654 -9.620 -2.017 1.00 1.25 C ATOM 784 O ASN A 51 60.256 -10.695 -1.614 1.00 1.41 O ATOM 785 CB ASN A 51 60.642 -10.671 -4.302 1.00 1.54 C ATOM 786 CG ASN A 51 61.727 -11.718 -4.041 1.00 1.88 C ATOM 787 OD1 ASN A 51 62.409 -12.196 -5.046 1.00 2.25 O flip ATOM 788 ND2 ASN A 51 61.956 -12.104 -2.913 1.00 2.57 N flip ATOM 0 H ASN A 51 63.027 -9.599 -3.038 1.00 1.22 H new ATOM 0 HA ASN A 51 60.343 -8.558 -3.825 1.00 1.29 H new ATOM 0 HB2 ASN A 51 59.666 -11.064 -4.016 1.00 1.54 H new ATOM 0 HB3 ASN A 51 60.593 -10.440 -5.366 1.00 1.54 H new ATOM 0 HD21 ASN A 51 61.423 -11.730 -2.128 1.00 2.57 H new ATOM 0 HD22 ASN A 51 62.682 -12.802 -2.750 1.00 2.57 H new ATOM 795 N PRO A 52 60.856 -8.583 -1.250 1.00 1.15 N ATOM 796 CA PRO A 52 60.600 -8.654 0.208 1.00 1.20 C ATOM 797 C PRO A 52 59.093 -8.646 0.484 1.00 1.33 C ATOM 798 O PRO A 52 58.290 -8.503 -0.416 1.00 1.45 O ATOM 799 CB PRO A 52 61.262 -7.390 0.750 1.00 1.19 C ATOM 800 CG PRO A 52 61.287 -6.437 -0.404 1.00 1.20 C ATOM 801 CD PRO A 52 61.335 -7.261 -1.666 1.00 1.14 C ATOM 0 HA PRO A 52 60.988 -9.562 0.670 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.700 -6.979 1.588 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.269 -7.597 1.112 1.00 1.19 H new ATOM 0 HG2 PRO A 52 60.403 -5.799 -0.395 1.00 1.20 H new ATOM 0 HG3 PRO A 52 62.154 -5.780 -0.341 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.702 -6.835 -2.444 1.00 1.14 H new ATOM 0 HD3 PRO A 52 62.346 -7.313 -2.070 1.00 1.14 H new ATOM 809 N THR A 53 58.700 -8.798 1.721 1.00 1.39 N ATOM 810 CA THR A 53 57.245 -8.798 2.043 1.00 1.58 C ATOM 811 C THR A 53 56.792 -7.392 2.441 1.00 1.47 C ATOM 812 O THR A 53 57.604 -6.504 2.609 1.00 1.27 O ATOM 813 CB THR A 53 57.097 -9.765 3.219 1.00 1.77 C ATOM 814 OG1 THR A 53 58.373 -9.995 3.803 1.00 1.69 O ATOM 815 CG2 THR A 53 56.511 -11.087 2.721 1.00 1.97 C ATOM 0 H THR A 53 59.322 -8.922 2.520 1.00 1.39 H new ATOM 0 HA THR A 53 56.634 -9.098 1.192 1.00 1.58 H new ATOM 0 HB THR A 53 56.430 -9.335 3.966 1.00 1.77 H new ATOM 0 HG1 THR A 53 58.398 -10.895 4.190 1.00 1.69 H new ATOM 0 HG21 THR A 53 56.405 -11.777 3.559 1.00 1.97 H new ATOM 0 HG22 THR A 53 55.533 -10.906 2.274 1.00 1.97 H new ATOM 0 HG23 THR A 53 57.176 -11.522 1.975 1.00 1.97 H new ATOM 823 N PRO A 54 55.503 -7.240 2.576 1.00 1.64 N ATOM 824 CA PRO A 54 54.925 -5.928 2.955 1.00 1.63 C ATOM 825 C PRO A 54 55.181 -5.637 4.436 1.00 1.55 C ATOM 826 O PRO A 54 55.740 -4.619 4.792 1.00 1.47 O ATOM 827 CB PRO A 54 53.432 -6.105 2.688 1.00 1.92 C ATOM 828 CG PRO A 54 53.191 -7.578 2.785 1.00 2.08 C ATOM 829 CD PRO A 54 54.473 -8.267 2.388 1.00 1.93 C ATOM 0 HA PRO A 54 55.358 -5.094 2.403 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.834 -5.559 3.417 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.160 -5.725 1.703 1.00 1.92 H new ATOM 0 HG2 PRO A 54 52.904 -7.855 3.799 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.374 -7.878 2.129 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.664 -9.142 3.009 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.437 -8.611 1.354 1.00 1.93 H new ATOM 837 N GLU A 55 54.774 -6.523 5.303 1.00 1.61 N ATOM 838 CA GLU A 55 54.991 -6.296 6.760 1.00 1.58 C ATOM 839 C GLU A 55 56.486 -6.150 7.057 1.00 1.42 C ATOM 840 O GLU A 55 56.876 -5.526 8.024 1.00 1.36 O ATOM 841 CB GLU A 55 54.428 -7.540 7.446 1.00 1.74 C ATOM 842 CG GLU A 55 54.497 -7.361 8.964 1.00 2.16 C ATOM 843 CD GLU A 55 53.153 -6.845 9.480 1.00 2.56 C ATOM 844 OE1 GLU A 55 52.925 -5.650 9.388 1.00 2.83 O ATOM 845 OE2 GLU A 55 52.375 -7.654 9.959 1.00 3.10 O ATOM 0 H GLU A 55 54.300 -7.395 5.065 1.00 1.61 H new ATOM 0 HA GLU A 55 54.507 -5.384 7.110 1.00 1.58 H new ATOM 0 HB2 GLU A 55 53.396 -7.704 7.135 1.00 1.74 H new ATOM 0 HB3 GLU A 55 54.995 -8.421 7.147 1.00 1.74 H new ATOM 0 HG2 GLU A 55 54.742 -8.310 9.442 1.00 2.16 H new ATOM 0 HG3 GLU A 55 55.291 -6.660 9.222 1.00 2.16 H new ATOM 852 N GLU A 56 57.327 -6.723 6.239 1.00 1.38 N ATOM 853 CA GLU A 56 58.793 -6.613 6.486 1.00 1.26 C ATOM 854 C GLU A 56 59.293 -5.218 6.100 1.00 1.14 C ATOM 855 O GLU A 56 60.239 -4.712 6.669 1.00 1.07 O ATOM 856 CB GLU A 56 59.426 -7.682 5.594 1.00 1.32 C ATOM 857 CG GLU A 56 59.316 -9.047 6.281 1.00 2.10 C ATOM 858 CD GLU A 56 60.611 -9.833 6.067 1.00 2.79 C ATOM 859 OE1 GLU A 56 61.642 -9.376 6.532 1.00 3.40 O ATOM 860 OE2 GLU A 56 60.549 -10.879 5.442 1.00 3.18 O ATOM 0 H GLU A 56 57.063 -7.261 5.413 1.00 1.38 H new ATOM 0 HA GLU A 56 59.048 -6.758 7.536 1.00 1.26 H new ATOM 0 HB2 GLU A 56 58.925 -7.708 4.627 1.00 1.32 H new ATOM 0 HB3 GLU A 56 60.472 -7.441 5.405 1.00 1.32 H new ATOM 0 HG2 GLU A 56 59.130 -8.915 7.347 1.00 2.10 H new ATOM 0 HG3 GLU A 56 58.470 -9.602 5.876 1.00 2.10 H new ATOM 867 N LEU A 57 58.664 -4.591 5.142 1.00 1.17 N ATOM 868 CA LEU A 57 59.105 -3.227 4.726 1.00 1.13 C ATOM 869 C LEU A 57 59.430 -2.381 5.960 1.00 1.06 C ATOM 870 O LEU A 57 60.566 -2.287 6.380 1.00 1.02 O ATOM 871 CB LEU A 57 57.913 -2.636 3.972 1.00 1.24 C ATOM 872 CG LEU A 57 57.686 -3.419 2.678 1.00 1.41 C ATOM 873 CD1 LEU A 57 56.550 -2.774 1.883 1.00 1.93 C ATOM 874 CD2 LEU A 57 58.966 -3.402 1.839 1.00 1.87 C ATOM 0 H LEU A 57 57.865 -4.964 4.630 1.00 1.17 H new ATOM 0 HA LEU A 57 60.004 -3.253 4.110 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.019 -2.676 4.595 1.00 1.24 H new ATOM 0 HB3 LEU A 57 58.097 -1.586 3.746 1.00 1.24 H new ATOM 0 HG LEU A 57 57.422 -4.449 2.920 1.00 1.41 H new ATOM 0 HD11 LEU A 57 56.389 -3.332 0.961 1.00 1.93 H new ATOM 0 HD12 LEU A 57 55.637 -2.785 2.479 1.00 1.93 H new ATOM 0 HD13 LEU A 57 56.814 -1.744 1.642 1.00 1.93 H new ATOM 0 HD21 LEU A 57 58.804 -3.960 0.917 1.00 1.87 H new ATOM 0 HD22 LEU A 57 59.230 -2.372 1.598 1.00 1.87 H new ATOM 0 HD23 LEU A 57 59.777 -3.862 2.404 1.00 1.87 H new ATOM 886 N GLN A 58 58.438 -1.769 6.546 1.00 1.09 N ATOM 887 CA GLN A 58 58.686 -0.932 7.756 1.00 1.08 C ATOM 888 C GLN A 58 59.664 -1.640 8.694 1.00 1.04 C ATOM 889 O GLN A 58 60.651 -1.075 9.121 1.00 1.05 O ATOM 890 CB GLN A 58 57.319 -0.795 8.425 1.00 1.15 C ATOM 891 CG GLN A 58 57.258 0.513 9.217 1.00 1.39 C ATOM 892 CD GLN A 58 58.420 0.577 10.211 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.803 -0.424 10.783 1.00 2.20 O ATOM 894 NE2 GLN A 58 58.996 1.725 10.444 1.00 1.88 N ATOM 0 H GLN A 58 57.466 -1.812 6.240 1.00 1.09 H new ATOM 0 HA GLN A 58 59.122 0.035 7.507 1.00 1.08 H new ATOM 0 HB2 GLN A 58 56.532 -0.811 7.671 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.142 -1.641 9.089 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.304 1.363 8.536 1.00 1.39 H new ATOM 0 HG3 GLN A 58 56.309 0.582 9.749 1.00 1.39 H new ATOM 0 HE21 GLN A 58 58.673 2.564 9.963 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.769 1.783 11.107 1.00 1.88 H new ATOM 903 N GLU A 59 59.391 -2.872 9.025 1.00 1.07 N ATOM 904 CA GLU A 59 60.298 -3.615 9.943 1.00 1.09 C ATOM 905 C GLU A 59 61.743 -3.551 9.438 1.00 1.07 C ATOM 906 O GLU A 59 62.641 -3.152 10.152 1.00 1.08 O ATOM 907 CB GLU A 59 59.786 -5.055 9.927 1.00 1.17 C ATOM 908 CG GLU A 59 59.382 -5.469 11.344 1.00 1.28 C ATOM 909 CD GLU A 59 59.306 -6.995 11.427 1.00 1.84 C ATOM 910 OE1 GLU A 59 58.394 -7.554 10.840 1.00 2.48 O ATOM 911 OE2 GLU A 59 60.160 -7.576 12.074 1.00 2.18 O ATOM 0 H GLU A 59 58.579 -3.396 8.699 1.00 1.07 H new ATOM 0 HA GLU A 59 60.299 -3.193 10.948 1.00 1.09 H new ATOM 0 HB2 GLU A 59 58.933 -5.141 9.254 1.00 1.17 H new ATOM 0 HB3 GLU A 59 60.559 -5.723 9.548 1.00 1.17 H new ATOM 0 HG2 GLU A 59 60.106 -5.090 12.065 1.00 1.28 H new ATOM 0 HG3 GLU A 59 58.417 -5.032 11.601 1.00 1.28 H new ATOM 918 N MET A 60 61.978 -3.942 8.214 1.00 1.08 N ATOM 919 CA MET A 60 63.368 -3.901 7.675 1.00 1.09 C ATOM 920 C MET A 60 63.884 -2.460 7.662 1.00 1.10 C ATOM 921 O MET A 60 64.936 -2.162 8.192 1.00 1.47 O ATOM 922 CB MET A 60 63.264 -4.447 6.251 1.00 1.09 C ATOM 923 CG MET A 60 64.102 -5.720 6.129 1.00 1.42 C ATOM 924 SD MET A 60 63.486 -6.960 7.295 1.00 1.89 S ATOM 925 CE MET A 60 65.077 -7.742 7.658 1.00 1.71 C ATOM 0 H MET A 60 61.270 -4.287 7.566 1.00 1.08 H new ATOM 0 HA MET A 60 64.062 -4.484 8.281 1.00 1.09 H new ATOM 0 HB2 MET A 60 62.223 -4.660 6.007 1.00 1.09 H new ATOM 0 HB3 MET A 60 63.612 -3.700 5.538 1.00 1.09 H new ATOM 0 HG2 MET A 60 64.051 -6.106 5.111 1.00 1.42 H new ATOM 0 HG3 MET A 60 65.150 -5.500 6.335 1.00 1.42 H new ATOM 0 HE1 MET A 60 64.930 -8.552 8.372 1.00 1.71 H new ATOM 0 HE2 MET A 60 65.504 -8.142 6.738 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.757 -7.003 8.083 1.00 1.71 H new ATOM 935 N ILE A 61 63.150 -1.563 7.063 1.00 0.91 N ATOM 936 CA ILE A 61 63.598 -0.143 7.019 1.00 0.95 C ATOM 937 C ILE A 61 63.807 0.388 8.441 1.00 0.94 C ATOM 938 O ILE A 61 64.740 1.117 8.710 1.00 1.06 O ATOM 939 CB ILE A 61 62.460 0.608 6.328 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.481 0.292 4.829 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.636 2.113 6.534 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.059 0.371 4.273 1.00 1.56 C ATOM 0 H ILE A 61 62.260 -1.752 6.602 1.00 0.91 H new ATOM 0 HA ILE A 61 64.545 -0.023 6.492 1.00 0.95 H new ATOM 0 HB ILE A 61 61.507 0.295 6.755 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.127 0.997 4.307 1.00 1.35 H new ATOM 0 HG13 ILE A 61 62.894 -0.703 4.662 1.00 1.35 H new ATOM 0 HG21 ILE A 61 61.823 2.645 6.040 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.622 2.338 7.600 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.588 2.430 6.109 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.072 0.146 3.206 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.426 -0.352 4.788 1.00 1.56 H new ATOM 0 HD13 ILE A 61 60.663 1.375 4.427 1.00 1.56 H new ATOM 954 N ASP A 62 62.945 0.025 9.351 1.00 1.09 N ATOM 955 CA ASP A 62 63.094 0.508 10.754 1.00 1.09 C ATOM 956 C ASP A 62 64.269 -0.199 11.436 1.00 1.11 C ATOM 957 O ASP A 62 64.751 0.228 12.466 1.00 1.24 O ATOM 958 CB ASP A 62 61.780 0.140 11.441 1.00 1.22 C ATOM 959 CG ASP A 62 61.683 0.868 12.784 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.722 1.158 13.355 1.00 1.91 O ATOM 961 OD2 ASP A 62 60.572 1.123 13.219 1.00 1.87 O ATOM 0 H ASP A 62 62.144 -0.585 9.184 1.00 1.09 H new ATOM 0 HA ASP A 62 63.295 1.578 10.802 1.00 1.09 H new ATOM 0 HB2 ASP A 62 60.937 0.413 10.806 1.00 1.22 H new ATOM 0 HB3 ASP A 62 61.728 -0.938 11.595 1.00 1.22 H new ATOM 966 N GLU A 63 64.732 -1.281 10.870 1.00 1.18 N ATOM 967 CA GLU A 63 65.872 -2.017 11.487 1.00 1.31 C ATOM 968 C GLU A 63 67.206 -1.438 11.002 1.00 1.18 C ATOM 969 O GLU A 63 68.231 -1.606 11.634 1.00 1.41 O ATOM 970 CB GLU A 63 65.711 -3.461 11.015 1.00 1.50 C ATOM 971 CG GLU A 63 65.104 -4.303 12.138 1.00 1.93 C ATOM 972 CD GLU A 63 64.687 -5.668 11.588 1.00 1.91 C ATOM 973 OE1 GLU A 63 65.563 -6.491 11.373 1.00 2.33 O ATOM 974 OE2 GLU A 63 63.500 -5.867 11.389 1.00 2.24 O ATOM 0 H GLU A 63 64.370 -1.687 10.007 1.00 1.18 H new ATOM 0 HA GLU A 63 65.872 -1.940 12.574 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.071 -3.497 10.133 1.00 1.50 H new ATOM 0 HB3 GLU A 63 66.679 -3.869 10.723 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.828 -4.430 12.943 1.00 1.93 H new ATOM 0 HG3 GLU A 63 64.240 -3.792 12.563 1.00 1.93 H new ATOM 981 N VAL A 64 67.203 -0.763 9.886 1.00 0.93 N ATOM 982 CA VAL A 64 68.474 -0.180 9.366 1.00 0.92 C ATOM 983 C VAL A 64 68.469 1.344 9.522 1.00 0.95 C ATOM 984 O VAL A 64 69.502 1.983 9.499 1.00 1.37 O ATOM 985 CB VAL A 64 68.511 -0.568 7.888 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.511 0.287 7.108 1.00 1.66 C ATOM 987 CG2 VAL A 64 69.919 -0.333 7.337 1.00 1.51 C ATOM 0 H VAL A 64 66.378 -0.590 9.312 1.00 0.93 H new ATOM 0 HA VAL A 64 69.346 -0.547 9.908 1.00 0.92 H new ATOM 0 HB VAL A 64 68.247 -1.620 7.783 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.539 0.009 6.054 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.508 0.122 7.500 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.773 1.340 7.213 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.948 -0.609 6.283 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.180 0.720 7.444 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.633 -0.942 7.891 1.00 1.51 H new ATOM 997 N ASP A 65 67.314 1.932 9.678 1.00 0.96 N ATOM 998 CA ASP A 65 67.248 3.414 9.831 1.00 1.02 C ATOM 999 C ASP A 65 68.021 3.853 11.078 1.00 1.06 C ATOM 1000 O ASP A 65 67.579 3.663 12.193 1.00 1.22 O ATOM 1001 CB ASP A 65 65.760 3.730 9.982 1.00 1.24 C ATOM 1002 CG ASP A 65 65.330 4.701 8.880 1.00 1.68 C ATOM 1003 OD1 ASP A 65 65.705 4.477 7.742 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.632 5.651 9.194 1.00 1.96 O ATOM 0 H ASP A 65 66.415 1.452 9.706 1.00 0.96 H new ATOM 0 HA ASP A 65 67.692 3.937 8.984 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.175 2.813 9.922 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.568 4.167 10.962 1.00 1.24 H new ATOM 1009 N GLU A 66 69.174 4.438 10.896 1.00 1.15 N ATOM 1010 CA GLU A 66 69.977 4.888 12.071 1.00 1.37 C ATOM 1011 C GLU A 66 69.445 6.225 12.595 1.00 1.34 C ATOM 1012 O GLU A 66 69.858 6.705 13.632 1.00 1.62 O ATOM 1013 CB GLU A 66 71.400 5.053 11.538 1.00 1.74 C ATOM 1014 CG GLU A 66 71.381 5.950 10.299 1.00 1.95 C ATOM 1015 CD GLU A 66 72.540 6.946 10.371 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.645 6.565 10.025 1.00 3.39 O ATOM 1017 OE2 GLU A 66 72.300 8.074 10.769 1.00 3.12 O ATOM 0 H GLU A 66 69.595 4.624 9.986 1.00 1.15 H new ATOM 0 HA GLU A 66 69.929 4.180 12.898 1.00 1.37 H new ATOM 0 HB2 GLU A 66 72.039 5.489 12.306 1.00 1.74 H new ATOM 0 HB3 GLU A 66 71.821 4.079 11.288 1.00 1.74 H new ATOM 0 HG2 GLU A 66 71.464 5.344 9.397 1.00 1.95 H new ATOM 0 HG3 GLU A 66 70.432 6.484 10.238 1.00 1.95 H new ATOM 1024 N ASP A 67 68.533 6.829 11.885 1.00 1.42 N ATOM 1025 CA ASP A 67 67.978 8.136 12.343 1.00 1.67 C ATOM 1026 C ASP A 67 66.493 7.989 12.685 1.00 1.70 C ATOM 1027 O ASP A 67 65.930 8.789 13.405 1.00 2.12 O ATOM 1028 CB ASP A 67 68.166 9.082 11.157 1.00 2.50 C ATOM 1029 CG ASP A 67 67.371 8.561 9.958 1.00 3.17 C ATOM 1030 OD1 ASP A 67 67.045 7.385 9.955 1.00 3.45 O ATOM 1031 OD2 ASP A 67 67.103 9.346 9.064 1.00 3.83 O ATOM 0 H ASP A 67 68.148 6.476 11.009 1.00 1.42 H new ATOM 0 HA ASP A 67 68.474 8.505 13.241 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.831 10.085 11.421 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.223 9.156 10.901 1.00 2.50 H new ATOM 1036 N GLY A 68 65.854 6.972 12.174 1.00 1.77 N ATOM 1037 CA GLY A 68 64.408 6.777 12.471 1.00 2.43 C ATOM 1038 C GLY A 68 63.586 7.857 11.765 1.00 2.01 C ATOM 1039 O GLY A 68 62.425 8.058 12.059 1.00 2.65 O ATOM 0 H GLY A 68 66.271 6.269 11.564 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.089 5.789 12.140 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.239 6.823 13.547 1.00 2.43 H new ATOM 1043 N SER A 69 64.180 8.554 10.835 1.00 1.59 N ATOM 1044 CA SER A 69 63.430 9.619 10.110 1.00 1.99 C ATOM 1045 C SER A 69 62.171 9.035 9.463 1.00 1.42 C ATOM 1046 O SER A 69 61.212 9.735 9.206 1.00 1.97 O ATOM 1047 CB SER A 69 64.396 10.127 9.040 1.00 2.89 C ATOM 1048 OG SER A 69 64.884 9.029 8.274 1.00 3.53 O ATOM 0 H SER A 69 65.151 8.432 10.546 1.00 1.59 H new ATOM 0 HA SER A 69 63.103 10.418 10.776 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.891 10.841 8.389 1.00 2.89 H new ATOM 0 HB3 SER A 69 65.227 10.655 9.508 1.00 2.89 H new ATOM 0 HG SER A 69 65.858 9.096 8.189 1.00 3.53 H new ATOM 1054 N GLY A 70 62.168 7.757 9.198 1.00 1.23 N ATOM 1055 CA GLY A 70 60.972 7.130 8.567 1.00 1.51 C ATOM 1056 C GLY A 70 61.217 6.960 7.068 1.00 1.28 C ATOM 1057 O GLY A 70 60.670 6.078 6.435 1.00 1.42 O ATOM 0 H GLY A 70 62.941 7.120 9.391 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.771 6.162 9.026 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.092 7.751 8.734 1.00 1.51 H new ATOM 1061 N THR A 71 62.037 7.796 6.494 1.00 1.12 N ATOM 1062 CA THR A 71 62.321 7.681 5.035 1.00 0.98 C ATOM 1063 C THR A 71 63.686 7.027 4.816 1.00 0.88 C ATOM 1064 O THR A 71 64.567 7.114 5.648 1.00 0.92 O ATOM 1065 CB THR A 71 62.324 9.120 4.519 1.00 1.11 C ATOM 1066 OG1 THR A 71 63.289 9.876 5.237 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.939 9.739 4.716 1.00 1.34 C ATOM 0 H THR A 71 62.523 8.555 6.972 1.00 1.12 H new ATOM 0 HA THR A 71 61.587 7.065 4.516 1.00 0.98 H new ATOM 0 HB THR A 71 62.573 9.125 3.458 1.00 1.11 H new ATOM 0 HG1 THR A 71 63.294 10.799 4.906 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.943 10.765 4.348 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.199 9.158 4.165 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.686 9.735 5.776 1.00 1.34 H new ATOM 1075 N VAL A 72 63.869 6.369 3.704 1.00 0.83 N ATOM 1076 CA VAL A 72 65.179 5.707 3.441 1.00 0.76 C ATOM 1077 C VAL A 72 66.005 6.535 2.451 1.00 0.68 C ATOM 1078 O VAL A 72 65.604 6.757 1.327 1.00 0.72 O ATOM 1079 CB VAL A 72 64.830 4.345 2.838 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.038 3.416 2.952 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.646 3.733 3.594 1.00 1.02 C ATOM 0 H VAL A 72 63.171 6.261 2.968 1.00 0.83 H new ATOM 0 HA VAL A 72 65.775 5.608 4.348 1.00 0.76 H new ATOM 0 HB VAL A 72 64.562 4.473 1.789 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.792 2.445 2.523 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.881 3.848 2.413 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.304 3.292 4.002 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.400 2.763 3.162 1.00 1.02 H new ATOM 0 HG22 VAL A 72 63.911 3.606 4.644 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.783 4.394 3.515 1.00 1.02 H new ATOM 1091 N ASP A 73 67.159 6.988 2.862 1.00 0.72 N ATOM 1092 CA ASP A 73 68.013 7.797 1.944 1.00 0.76 C ATOM 1093 C ASP A 73 69.067 6.903 1.284 1.00 0.83 C ATOM 1094 O ASP A 73 69.271 5.772 1.680 1.00 1.49 O ATOM 1095 CB ASP A 73 68.679 8.842 2.839 1.00 0.98 C ATOM 1096 CG ASP A 73 69.162 10.015 1.984 1.00 1.30 C ATOM 1097 OD1 ASP A 73 68.322 10.690 1.412 1.00 1.89 O ATOM 1098 OD2 ASP A 73 70.362 10.219 1.916 1.00 1.99 O ATOM 0 H ASP A 73 67.547 6.833 3.792 1.00 0.72 H new ATOM 0 HA ASP A 73 67.438 8.258 1.141 1.00 0.76 H new ATOM 0 HB2 ASP A 73 67.974 9.194 3.592 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.519 8.397 3.372 1.00 0.98 H new ATOM 1103 N PHE A 74 69.738 7.399 0.282 1.00 0.67 N ATOM 1104 CA PHE A 74 70.776 6.574 -0.399 1.00 0.64 C ATOM 1105 C PHE A 74 71.813 6.090 0.619 1.00 0.73 C ATOM 1106 O PHE A 74 72.491 5.103 0.408 1.00 0.87 O ATOM 1107 CB PHE A 74 71.420 7.508 -1.424 1.00 0.79 C ATOM 1108 CG PHE A 74 72.290 6.704 -2.360 1.00 0.86 C ATOM 1109 CD1 PHE A 74 73.513 6.191 -1.913 1.00 1.33 C ATOM 1110 CD2 PHE A 74 71.873 6.472 -3.676 1.00 1.68 C ATOM 1111 CE1 PHE A 74 74.319 5.445 -2.780 1.00 1.45 C ATOM 1112 CE2 PHE A 74 72.679 5.726 -4.545 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.902 5.213 -4.096 1.00 1.20 C ATOM 0 H PHE A 74 69.613 8.339 -0.095 1.00 0.67 H new ATOM 0 HA PHE A 74 70.355 5.686 -0.871 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.649 8.033 -1.988 1.00 0.79 H new ATOM 0 HB3 PHE A 74 72.017 8.266 -0.917 1.00 0.79 H new ATOM 0 HD1 PHE A 74 73.835 6.371 -0.898 1.00 1.33 H new ATOM 0 HD2 PHE A 74 70.930 6.868 -4.021 1.00 1.68 H new ATOM 0 HE1 PHE A 74 75.262 5.048 -2.434 1.00 1.45 H new ATOM 0 HE2 PHE A 74 72.358 5.547 -5.560 1.00 1.78 H new ATOM 0 HZ PHE A 74 74.524 4.638 -4.766 1.00 1.20 H new ATOM 1123 N ASP A 75 71.938 6.775 1.723 1.00 0.94 N ATOM 1124 CA ASP A 75 72.927 6.351 2.755 1.00 1.11 C ATOM 1125 C ASP A 75 72.411 5.116 3.497 1.00 0.90 C ATOM 1126 O ASP A 75 73.101 4.123 3.627 1.00 0.94 O ATOM 1127 CB ASP A 75 73.041 7.541 3.707 1.00 1.45 C ATOM 1128 CG ASP A 75 74.488 7.679 4.183 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.917 6.847 4.965 1.00 2.66 O ATOM 1130 OD2 ASP A 75 75.145 8.616 3.757 1.00 2.78 O ATOM 0 H ASP A 75 71.399 7.609 1.955 1.00 0.94 H new ATOM 0 HA ASP A 75 73.891 6.084 2.322 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.724 8.454 3.203 1.00 1.45 H new ATOM 0 HB3 ASP A 75 72.378 7.402 4.561 1.00 1.45 H new ATOM 1135 N GLU A 76 71.200 5.167 3.981 1.00 0.81 N ATOM 1136 CA GLU A 76 70.637 3.994 4.710 1.00 0.76 C ATOM 1137 C GLU A 76 70.022 3.006 3.715 1.00 0.62 C ATOM 1138 O GLU A 76 70.120 1.806 3.875 1.00 0.61 O ATOM 1139 CB GLU A 76 69.557 4.574 5.623 1.00 0.93 C ATOM 1140 CG GLU A 76 70.123 5.770 6.390 1.00 1.09 C ATOM 1141 CD GLU A 76 68.989 6.489 7.125 1.00 1.59 C ATOM 1142 OE1 GLU A 76 68.064 6.928 6.461 1.00 2.25 O ATOM 1143 OE2 GLU A 76 69.066 6.590 8.338 1.00 1.93 O ATOM 0 H GLU A 76 70.576 5.970 3.903 1.00 0.81 H new ATOM 0 HA GLU A 76 71.397 3.452 5.273 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.694 4.883 5.032 1.00 0.93 H new ATOM 0 HB3 GLU A 76 69.209 3.813 6.321 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.877 5.435 7.102 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.617 6.456 5.702 1.00 1.09 H new ATOM 1150 N PHE A 77 69.390 3.505 2.688 1.00 0.59 N ATOM 1151 CA PHE A 77 68.768 2.599 1.681 1.00 0.57 C ATOM 1152 C PHE A 77 69.724 1.454 1.333 1.00 0.59 C ATOM 1153 O PHE A 77 69.331 0.307 1.257 1.00 0.71 O ATOM 1154 CB PHE A 77 68.521 3.484 0.457 1.00 0.62 C ATOM 1155 CG PHE A 77 68.243 2.615 -0.747 1.00 0.72 C ATOM 1156 CD1 PHE A 77 67.082 1.833 -0.793 1.00 1.51 C ATOM 1157 CD2 PHE A 77 69.147 2.590 -1.815 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.826 1.027 -1.908 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.891 1.783 -2.930 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.730 1.002 -2.977 1.00 1.37 C ATOM 0 H PHE A 77 69.277 4.502 2.503 1.00 0.59 H new ATOM 0 HA PHE A 77 67.849 2.141 2.048 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.677 4.149 0.641 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.390 4.115 0.270 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.385 1.852 0.032 1.00 1.51 H new ATOM 0 HD2 PHE A 77 70.042 3.193 -1.779 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.931 0.424 -1.944 1.00 1.76 H new ATOM 0 HE2 PHE A 77 69.589 1.763 -3.754 1.00 1.60 H new ATOM 0 HZ PHE A 77 67.532 0.380 -3.838 1.00 1.37 H new ATOM 1170 N LEU A 78 70.975 1.756 1.118 1.00 0.57 N ATOM 1171 CA LEU A 78 71.949 0.682 0.772 1.00 0.62 C ATOM 1172 C LEU A 78 72.191 -0.228 1.980 1.00 0.61 C ATOM 1173 O LEU A 78 72.179 -1.439 1.867 1.00 0.68 O ATOM 1174 CB LEU A 78 73.230 1.418 0.381 1.00 0.66 C ATOM 1175 CG LEU A 78 73.300 1.532 -1.144 1.00 0.73 C ATOM 1176 CD1 LEU A 78 73.777 2.932 -1.533 1.00 1.10 C ATOM 1177 CD2 LEU A 78 74.282 0.492 -1.687 1.00 1.34 C ATOM 0 H LEU A 78 71.364 2.698 1.167 1.00 0.57 H new ATOM 0 HA LEU A 78 71.588 0.042 -0.033 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.246 2.410 0.833 1.00 0.66 H new ATOM 0 HB3 LEU A 78 74.101 0.882 0.758 1.00 0.66 H new ATOM 0 HG LEU A 78 72.310 1.356 -1.566 1.00 0.73 H new ATOM 0 HD11 LEU A 78 73.826 3.011 -2.619 1.00 1.10 H new ATOM 0 HD12 LEU A 78 73.079 3.675 -1.146 1.00 1.10 H new ATOM 0 HD13 LEU A 78 74.766 3.110 -1.111 1.00 1.10 H new ATOM 0 HD21 LEU A 78 74.333 0.572 -2.773 1.00 1.34 H new ATOM 0 HD22 LEU A 78 75.271 0.669 -1.263 1.00 1.34 H new ATOM 0 HD23 LEU A 78 73.943 -0.507 -1.412 1.00 1.34 H new ATOM 1189 N VAL A 79 72.405 0.338 3.137 1.00 0.64 N ATOM 1190 CA VAL A 79 72.640 -0.506 4.345 1.00 0.68 C ATOM 1191 C VAL A 79 71.578 -1.605 4.424 1.00 0.78 C ATOM 1192 O VAL A 79 71.800 -2.656 4.991 1.00 0.92 O ATOM 1193 CB VAL A 79 72.516 0.448 5.531 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.713 -0.328 6.835 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.584 1.538 5.421 1.00 0.91 C ATOM 0 H VAL A 79 72.427 1.345 3.298 1.00 0.64 H new ATOM 0 HA VAL A 79 73.612 -0.998 4.325 1.00 0.68 H new ATOM 0 HB VAL A 79 71.526 0.905 5.527 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.624 0.354 7.681 1.00 1.15 H new ATOM 0 HG12 VAL A 79 71.953 -1.105 6.914 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.702 -0.786 6.840 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.497 2.220 6.267 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.573 1.080 5.425 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.444 2.092 4.493 1.00 0.91 H new ATOM 1205 N MET A 80 70.428 -1.375 3.850 1.00 0.82 N ATOM 1206 CA MET A 80 69.364 -2.416 3.883 1.00 0.93 C ATOM 1207 C MET A 80 69.664 -3.478 2.825 1.00 0.92 C ATOM 1208 O MET A 80 69.654 -4.662 3.097 1.00 0.99 O ATOM 1209 CB MET A 80 68.066 -1.677 3.557 1.00 1.04 C ATOM 1210 CG MET A 80 67.000 -2.036 4.593 1.00 1.05 C ATOM 1211 SD MET A 80 65.842 -3.230 3.879 1.00 1.64 S ATOM 1212 CE MET A 80 64.974 -2.077 2.787 1.00 1.27 C ATOM 0 H MET A 80 70.181 -0.514 3.362 1.00 0.82 H new ATOM 0 HA MET A 80 69.300 -2.923 4.846 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.239 -0.601 3.555 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.723 -1.946 2.558 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.469 -2.456 5.483 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.466 -1.139 4.907 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.911 -2.078 3.028 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.376 -1.073 2.924 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.111 -2.385 1.750 1.00 1.27 H new ATOM 1222 N MET A 81 69.947 -3.061 1.621 1.00 0.86 N ATOM 1223 CA MET A 81 70.267 -4.046 0.551 1.00 0.88 C ATOM 1224 C MET A 81 71.322 -5.026 1.064 1.00 0.90 C ATOM 1225 O MET A 81 71.133 -6.226 1.057 1.00 1.04 O ATOM 1226 CB MET A 81 70.830 -3.209 -0.600 1.00 0.86 C ATOM 1227 CG MET A 81 69.689 -2.487 -1.318 1.00 0.97 C ATOM 1228 SD MET A 81 70.285 -1.848 -2.903 1.00 1.31 S ATOM 1229 CE MET A 81 68.811 -2.240 -3.876 1.00 0.93 C ATOM 0 H MET A 81 69.970 -2.083 1.333 1.00 0.86 H new ATOM 0 HA MET A 81 69.400 -4.629 0.240 1.00 0.88 H new ATOM 0 HB2 MET A 81 71.549 -2.484 -0.218 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.366 -3.850 -1.300 1.00 0.86 H new ATOM 0 HG2 MET A 81 68.856 -3.171 -1.479 1.00 0.97 H new ATOM 0 HG3 MET A 81 69.316 -1.670 -0.701 1.00 0.97 H new ATOM 0 HE1 MET A 81 68.969 -1.941 -4.912 1.00 0.93 H new ATOM 0 HE2 MET A 81 68.621 -3.312 -3.833 1.00 0.93 H new ATOM 0 HE3 MET A 81 67.954 -1.703 -3.470 1.00 0.93 H new ATOM 1239 N VAL A 82 72.433 -4.513 1.519 1.00 0.81 N ATOM 1240 CA VAL A 82 73.510 -5.399 2.047 1.00 0.87 C ATOM 1241 C VAL A 82 72.974 -6.250 3.202 1.00 0.93 C ATOM 1242 O VAL A 82 73.423 -7.356 3.430 1.00 1.06 O ATOM 1243 CB VAL A 82 74.600 -4.438 2.535 1.00 0.86 C ATOM 1244 CG1 VAL A 82 73.965 -3.307 3.345 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.597 -5.185 3.422 1.00 1.38 C ATOM 0 H VAL A 82 72.642 -3.515 1.548 1.00 0.81 H new ATOM 0 HA VAL A 82 73.887 -6.094 1.297 1.00 0.87 H new ATOM 0 HB VAL A 82 75.119 -4.027 1.669 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.743 -2.626 3.690 1.00 1.12 H new ATOM 0 HG12 VAL A 82 73.258 -2.763 2.718 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.441 -3.725 4.205 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.368 -4.495 3.764 1.00 1.38 H new ATOM 0 HG22 VAL A 82 75.076 -5.603 4.283 1.00 1.38 H new ATOM 0 HG23 VAL A 82 76.059 -5.991 2.852 1.00 1.38 H new ATOM 1255 N ARG A 83 72.017 -5.744 3.933 1.00 0.92 N ATOM 1256 CA ARG A 83 71.455 -6.528 5.072 1.00 1.06 C ATOM 1257 C ARG A 83 70.656 -7.725 4.550 1.00 1.17 C ATOM 1258 O ARG A 83 70.549 -8.744 5.202 1.00 1.35 O ATOM 1259 CB ARG A 83 70.536 -5.551 5.808 1.00 1.12 C ATOM 1260 CG ARG A 83 71.308 -4.896 6.954 1.00 1.21 C ATOM 1261 CD ARG A 83 70.479 -3.752 7.543 1.00 1.42 C ATOM 1262 NE ARG A 83 69.295 -4.411 8.160 1.00 1.54 N ATOM 1263 CZ ARG A 83 69.455 -5.248 9.148 1.00 1.90 C ATOM 1264 NH1 ARG A 83 70.361 -5.017 10.059 1.00 1.93 N ATOM 1265 NH2 ARG A 83 68.707 -6.314 9.227 1.00 2.73 N ATOM 0 H ARG A 83 71.601 -4.824 3.792 1.00 0.92 H new ATOM 0 HA ARG A 83 72.234 -6.927 5.722 1.00 1.06 H new ATOM 0 HB2 ARG A 83 70.170 -4.790 5.119 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.663 -6.077 6.196 1.00 1.12 H new ATOM 0 HG2 ARG A 83 71.529 -5.634 7.726 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.264 -4.517 6.592 1.00 1.21 H new ATOM 0 HD2 ARG A 83 71.050 -3.192 8.284 1.00 1.42 H new ATOM 0 HD3 ARG A 83 70.179 -3.044 6.771 1.00 1.42 H new ATOM 0 HE ARG A 83 68.359 -4.208 7.810 1.00 1.54 H new ATOM 0 HH11 ARG A 83 70.944 -4.182 9.998 1.00 1.93 H new ATOM 0 HH12 ARG A 83 70.486 -5.671 10.831 1.00 1.93 H new ATOM 0 HH21 ARG A 83 67.997 -6.493 8.516 1.00 2.73 H new ATOM 0 HH22 ARG A 83 68.832 -6.969 9.999 1.00 2.73 H new ATOM 1279 N CYS A 84 70.093 -7.607 3.381 1.00 1.21 N ATOM 1280 CA CYS A 84 69.296 -8.736 2.818 1.00 1.46 C ATOM 1281 C CYS A 84 70.220 -9.788 2.196 1.00 1.52 C ATOM 1282 O CYS A 84 70.064 -10.973 2.419 1.00 1.97 O ATOM 1283 CB CYS A 84 68.412 -8.099 1.745 1.00 1.72 C ATOM 1284 SG CYS A 84 66.921 -9.100 1.520 1.00 2.58 S ATOM 0 H CYS A 84 70.149 -6.778 2.789 1.00 1.21 H new ATOM 0 HA CYS A 84 68.710 -9.246 3.583 1.00 1.46 H new ATOM 0 HB2 CYS A 84 68.141 -7.084 2.037 1.00 1.72 H new ATOM 0 HB3 CYS A 84 68.959 -8.025 0.805 1.00 1.72 H new ATOM 0 HG CYS A 84 66.168 -8.558 0.610 1.00 2.58 H new ATOM 1290 N MET A 85 71.177 -9.367 1.416 1.00 1.31 N ATOM 1291 CA MET A 85 72.104 -10.348 0.778 1.00 1.51 C ATOM 1292 C MET A 85 73.154 -10.821 1.789 1.00 1.66 C ATOM 1293 O MET A 85 73.809 -11.825 1.594 1.00 2.46 O ATOM 1294 CB MET A 85 72.767 -9.581 -0.366 1.00 1.47 C ATOM 1295 CG MET A 85 73.478 -8.346 0.191 1.00 1.57 C ATOM 1296 SD MET A 85 74.646 -7.716 -1.039 1.00 1.89 S ATOM 1297 CE MET A 85 73.718 -6.228 -1.489 1.00 1.57 C ATOM 0 H MET A 85 71.358 -8.389 1.192 1.00 1.31 H new ATOM 0 HA MET A 85 71.583 -11.237 0.424 1.00 1.51 H new ATOM 0 HB2 MET A 85 73.481 -10.223 -0.882 1.00 1.47 H new ATOM 0 HB3 MET A 85 72.018 -9.282 -1.100 1.00 1.47 H new ATOM 0 HG2 MET A 85 72.749 -7.576 0.443 1.00 1.57 H new ATOM 0 HG3 MET A 85 74.004 -8.600 1.111 1.00 1.57 H new ATOM 0 HE1 MET A 85 73.881 -6.002 -2.543 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.655 -6.395 -1.314 1.00 1.57 H new ATOM 0 HE3 MET A 85 74.058 -5.389 -0.882 1.00 1.57 H new