USER MOD reduce.3.24.130724 H: found=0, std=0, add=609, rem=0, adj=15 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 50 GLN : amide:sc= -0.0556 K(o=-0.28,f=-1.1) USER MOD Set 1.2: A 60 MET CE :methyl 156:sc= -0.213 (180deg=0) USER MOD Set 1.3: A 84 CYS SG : rot 140:sc= -0.0123 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= -0.0557 X(o=-0.056,f=0) USER MOD Single : A 13 THR OG1 : rot 150:sc= -0.8 USER MOD Single : A 16 GLN : amide:sc= -0.715 K(o=-0.71,f=-5!) USER MOD Single : A 17 LYS NZ :NH3+ -165:sc= -0.0196 (180deg=-0.0638) USER MOD Single : A 18 ASN : amide:sc= 0.0419 X(o=0.042,f=-0.013) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 151:sc= -0.904 USER MOD Single : A 37 SER OG : rot 180:sc= 0.182 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 45 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 MET CE :methyl -135:sc= -0.051 (180deg=-0.439) USER MOD Single : A 51 ASN : amide:sc= -0.266 K(o=-0.27,f=-3.4!) USER MOD Single : A 53 THR OG1 : rot -179:sc= 0.0704 USER MOD Single : A 58 GLN : amide:sc= -0.149 K(o=-0.15,f=-2.2!) USER MOD Single : A 69 SER OG : rot -90:sc= 0.0226! USER MOD Single : A 71 THR OG1 : rot 180:sc= 0.00486 USER MOD Single : A 80 MET CE :methyl -146:sc= -0.713 (180deg=-3.25!) USER MOD Single : A 81 MET CE :methyl 166:sc= -4.03! (180deg=-4.2!) USER MOD Single : A 85 MET CE :methyl -176:sc= 0 (180deg=-0.00456) USER MOD ----------------------------------------------------------------- ATOM 63 N TYR A 5 77.481 -3.069 8.557 1.00 1.29 N ATOM 64 CA TYR A 5 76.534 -2.795 7.441 1.00 1.15 C ATOM 65 C TYR A 5 76.923 -1.498 6.728 1.00 1.04 C ATOM 66 O TYR A 5 77.044 -1.456 5.519 1.00 1.02 O ATOM 67 CB TYR A 5 75.165 -2.652 8.106 1.00 1.16 C ATOM 68 CG TYR A 5 74.658 -4.017 8.505 1.00 1.39 C ATOM 69 CD1 TYR A 5 74.271 -4.933 7.521 1.00 1.89 C ATOM 70 CD2 TYR A 5 74.579 -4.365 9.858 1.00 1.97 C ATOM 71 CE1 TYR A 5 73.801 -6.199 7.890 1.00 2.12 C ATOM 72 CE2 TYR A 5 74.110 -5.631 10.227 1.00 2.21 C ATOM 73 CZ TYR A 5 73.721 -6.548 9.243 1.00 1.97 C ATOM 74 OH TYR A 5 73.259 -7.797 9.608 1.00 2.28 O ATOM 0 HA TYR A 5 76.540 -3.586 6.691 1.00 1.15 H new ATOM 0 HB2 TYR A 5 75.239 -2.009 8.983 1.00 1.16 H new ATOM 0 HB3 TYR A 5 74.463 -2.177 7.421 1.00 1.16 H new ATOM 0 HD1 TYR A 5 74.335 -4.664 6.477 1.00 1.89 H new ATOM 0 HD2 TYR A 5 74.880 -3.658 10.617 1.00 1.97 H new ATOM 0 HE1 TYR A 5 73.500 -6.906 7.131 1.00 2.12 H new ATOM 0 HE2 TYR A 5 74.048 -5.901 11.271 1.00 2.21 H new ATOM 0 HH TYR A 5 73.268 -7.877 10.585 1.00 2.28 H new ATOM 84 N LYS A 6 77.124 -0.442 7.466 1.00 1.08 N ATOM 85 CA LYS A 6 77.508 0.848 6.829 1.00 1.15 C ATOM 86 C LYS A 6 78.711 0.635 5.903 1.00 1.34 C ATOM 87 O LYS A 6 78.770 1.165 4.810 1.00 1.48 O ATOM 88 CB LYS A 6 77.855 1.780 8.000 1.00 1.28 C ATOM 89 CG LYS A 6 79.332 1.638 8.384 1.00 1.93 C ATOM 90 CD LYS A 6 79.667 2.639 9.492 1.00 2.17 C ATOM 91 CE LYS A 6 81.170 2.929 9.484 1.00 3.13 C ATOM 92 NZ LYS A 6 81.328 4.148 8.640 1.00 3.45 N ATOM 0 H LYS A 6 77.039 -0.417 8.482 1.00 1.08 H new ATOM 0 HA LYS A 6 76.714 1.268 6.211 1.00 1.15 H new ATOM 0 HB2 LYS A 6 77.643 2.813 7.725 1.00 1.28 H new ATOM 0 HB3 LYS A 6 77.226 1.544 8.858 1.00 1.28 H new ATOM 0 HG2 LYS A 6 79.535 0.622 8.723 1.00 1.93 H new ATOM 0 HG3 LYS A 6 79.964 1.816 7.514 1.00 1.93 H new ATOM 0 HD2 LYS A 6 79.107 3.562 9.343 1.00 2.17 H new ATOM 0 HD3 LYS A 6 79.369 2.238 10.461 1.00 2.17 H new ATOM 0 HE2 LYS A 6 81.544 3.098 10.494 1.00 3.13 H new ATOM 0 HE3 LYS A 6 81.731 2.090 9.073 1.00 3.13 H new ATOM 0 HZ1 LYS A 6 82.334 4.407 8.589 1.00 3.45 H new ATOM 0 HZ2 LYS A 6 80.971 3.956 7.682 1.00 3.45 H new ATOM 0 HZ3 LYS A 6 80.790 4.933 9.059 1.00 3.45 H new ATOM 106 N ALA A 7 79.668 -0.141 6.333 1.00 1.45 N ATOM 107 CA ALA A 7 80.865 -0.394 5.482 1.00 1.74 C ATOM 108 C ALA A 7 80.486 -1.288 4.298 1.00 1.74 C ATOM 109 O ALA A 7 80.856 -1.031 3.169 1.00 1.92 O ATOM 110 CB ALA A 7 81.858 -1.108 6.399 1.00 1.95 C ATOM 0 H ALA A 7 79.673 -0.611 7.238 1.00 1.45 H new ATOM 0 HA ALA A 7 81.283 0.524 5.068 1.00 1.74 H new ATOM 0 HB1 ALA A 7 82.770 -1.330 5.845 1.00 1.95 H new ATOM 0 HB2 ALA A 7 82.096 -0.466 7.247 1.00 1.95 H new ATOM 0 HB3 ALA A 7 81.417 -2.037 6.759 1.00 1.95 H new ATOM 116 N ALA A 8 79.749 -2.337 4.546 1.00 1.60 N ATOM 117 CA ALA A 8 79.344 -3.244 3.434 1.00 1.68 C ATOM 118 C ALA A 8 78.819 -2.422 2.253 1.00 1.49 C ATOM 119 O ALA A 8 79.053 -2.747 1.106 1.00 1.62 O ATOM 120 CB ALA A 8 78.231 -4.115 4.020 1.00 1.71 C ATOM 0 H ALA A 8 79.410 -2.605 5.470 1.00 1.60 H new ATOM 0 HA ALA A 8 80.175 -3.843 3.062 1.00 1.68 H new ATOM 0 HB1 ALA A 8 77.877 -4.813 3.261 1.00 1.71 H new ATOM 0 HB2 ALA A 8 78.616 -4.672 4.874 1.00 1.71 H new ATOM 0 HB3 ALA A 8 77.405 -3.481 4.343 1.00 1.71 H new ATOM 126 N VAL A 9 78.113 -1.358 2.526 1.00 1.25 N ATOM 127 CA VAL A 9 77.580 -0.514 1.419 1.00 1.20 C ATOM 128 C VAL A 9 78.735 0.082 0.615 1.00 1.40 C ATOM 129 O VAL A 9 78.789 -0.032 -0.594 1.00 1.41 O ATOM 130 CB VAL A 9 76.783 0.591 2.114 1.00 1.13 C ATOM 131 CG1 VAL A 9 76.219 1.553 1.066 1.00 1.83 C ATOM 132 CG2 VAL A 9 75.629 -0.032 2.903 1.00 1.52 C ATOM 0 H VAL A 9 77.883 -1.037 3.466 1.00 1.25 H new ATOM 0 HA VAL A 9 76.964 -1.082 0.721 1.00 1.20 H new ATOM 0 HB VAL A 9 77.438 1.137 2.793 1.00 1.13 H new ATOM 0 HG11 VAL A 9 75.651 2.340 1.563 1.00 1.83 H new ATOM 0 HG12 VAL A 9 77.039 1.998 0.502 1.00 1.83 H new ATOM 0 HG13 VAL A 9 75.565 1.007 0.386 1.00 1.83 H new ATOM 0 HG21 VAL A 9 75.061 0.755 3.399 1.00 1.52 H new ATOM 0 HG22 VAL A 9 74.976 -0.578 2.222 1.00 1.52 H new ATOM 0 HG23 VAL A 9 76.028 -0.717 3.651 1.00 1.52 H new ATOM 142 N GLU A 10 79.665 0.712 1.278 1.00 1.64 N ATOM 143 CA GLU A 10 80.820 1.311 0.552 1.00 1.94 C ATOM 144 C GLU A 10 81.712 0.203 -0.014 1.00 1.97 C ATOM 145 O GLU A 10 82.618 0.455 -0.784 1.00 2.19 O ATOM 146 CB GLU A 10 81.574 2.118 1.609 1.00 2.23 C ATOM 147 CG GLU A 10 81.425 3.612 1.312 1.00 2.75 C ATOM 148 CD GLU A 10 79.969 4.029 1.521 1.00 3.11 C ATOM 149 OE1 GLU A 10 79.154 3.157 1.777 1.00 3.35 O ATOM 150 OE2 GLU A 10 79.692 5.213 1.420 1.00 3.61 O ATOM 0 H GLU A 10 79.675 0.838 2.290 1.00 1.64 H new ATOM 0 HA GLU A 10 80.508 1.932 -0.288 1.00 1.94 H new ATOM 0 HB2 GLU A 10 81.183 1.893 2.601 1.00 2.23 H new ATOM 0 HB3 GLU A 10 82.628 1.840 1.611 1.00 2.23 H new ATOM 0 HG2 GLU A 10 82.078 4.191 1.965 1.00 2.75 H new ATOM 0 HG3 GLU A 10 81.732 3.823 0.287 1.00 2.75 H new ATOM 157 N GLN A 11 81.460 -1.022 0.360 1.00 1.87 N ATOM 158 CA GLN A 11 82.291 -2.146 -0.157 1.00 2.00 C ATOM 159 C GLN A 11 81.806 -2.565 -1.548 1.00 1.46 C ATOM 160 O GLN A 11 82.414 -3.383 -2.208 1.00 1.69 O ATOM 161 CB GLN A 11 82.093 -3.284 0.846 1.00 2.54 C ATOM 162 CG GLN A 11 83.436 -3.638 1.489 1.00 3.27 C ATOM 163 CD GLN A 11 83.222 -3.976 2.965 1.00 3.83 C ATOM 164 OE1 GLN A 11 83.080 -5.129 3.323 1.00 4.41 O ATOM 165 NE2 GLN A 11 83.195 -3.014 3.846 1.00 3.95 N ATOM 0 H GLN A 11 80.714 -1.293 1.001 1.00 1.87 H new ATOM 0 HA GLN A 11 83.341 -1.871 -0.256 1.00 2.00 H new ATOM 0 HB2 GLN A 11 81.378 -2.987 1.613 1.00 2.54 H new ATOM 0 HB3 GLN A 11 81.677 -4.157 0.344 1.00 2.54 H new ATOM 0 HG2 GLN A 11 83.886 -4.486 0.972 1.00 3.27 H new ATOM 0 HG3 GLN A 11 84.129 -2.802 1.393 1.00 3.27 H new ATOM 0 HE21 GLN A 11 83.314 -2.046 3.548 1.00 3.95 H new ATOM 0 HE22 GLN A 11 83.055 -3.230 4.833 1.00 3.95 H new ATOM 174 N LEU A 12 80.715 -2.006 -1.998 1.00 1.14 N ATOM 175 CA LEU A 12 80.193 -2.368 -3.348 1.00 1.23 C ATOM 176 C LEU A 12 81.066 -1.735 -4.435 1.00 1.75 C ATOM 177 O LEU A 12 81.764 -0.768 -4.197 1.00 2.52 O ATOM 178 CB LEU A 12 78.777 -1.791 -3.394 1.00 1.10 C ATOM 179 CG LEU A 12 77.974 -2.303 -2.198 1.00 1.16 C ATOM 180 CD1 LEU A 12 76.664 -1.519 -2.088 1.00 1.74 C ATOM 181 CD2 LEU A 12 77.661 -3.788 -2.395 1.00 1.62 C ATOM 0 H LEU A 12 80.163 -1.315 -1.490 1.00 1.14 H new ATOM 0 HA LEU A 12 80.199 -3.444 -3.520 1.00 1.23 H new ATOM 0 HB2 LEU A 12 78.817 -0.702 -3.378 1.00 1.10 H new ATOM 0 HB3 LEU A 12 78.286 -2.079 -4.324 1.00 1.10 H new ATOM 0 HG LEU A 12 78.556 -2.169 -1.286 1.00 1.16 H new ATOM 0 HD11 LEU A 12 76.092 -1.884 -1.235 1.00 1.74 H new ATOM 0 HD12 LEU A 12 76.884 -0.460 -1.951 1.00 1.74 H new ATOM 0 HD13 LEU A 12 76.082 -1.653 -3.000 1.00 1.74 H new ATOM 0 HD21 LEU A 12 77.088 -4.155 -1.543 1.00 1.62 H new ATOM 0 HD22 LEU A 12 77.079 -3.919 -3.307 1.00 1.62 H new ATOM 0 HD23 LEU A 12 78.592 -4.349 -2.475 1.00 1.62 H new ATOM 193 N THR A 13 81.033 -2.267 -5.626 1.00 1.74 N ATOM 194 CA THR A 13 81.862 -1.688 -6.723 1.00 2.37 C ATOM 195 C THR A 13 81.458 -0.233 -6.976 1.00 2.28 C ATOM 196 O THR A 13 80.296 0.117 -6.922 1.00 1.84 O ATOM 197 CB THR A 13 81.564 -2.552 -7.948 1.00 2.87 C ATOM 198 OG1 THR A 13 80.211 -2.983 -7.906 1.00 2.80 O ATOM 199 CG2 THR A 13 82.490 -3.771 -7.953 1.00 3.47 C ATOM 0 H THR A 13 80.469 -3.076 -5.887 1.00 1.74 H new ATOM 0 HA THR A 13 82.925 -1.685 -6.481 1.00 2.37 H new ATOM 0 HB THR A 13 81.731 -1.968 -8.853 1.00 2.87 H new ATOM 0 HG1 THR A 13 79.876 -3.098 -8.820 1.00 2.80 H new ATOM 0 HG21 THR A 13 82.277 -4.386 -8.827 1.00 3.47 H new ATOM 0 HG22 THR A 13 83.528 -3.439 -7.987 1.00 3.47 H new ATOM 0 HG23 THR A 13 82.326 -4.356 -7.048 1.00 3.47 H new ATOM 207 N GLU A 14 82.411 0.616 -7.249 1.00 2.79 N ATOM 208 CA GLU A 14 82.085 2.050 -7.503 1.00 2.85 C ATOM 209 C GLU A 14 81.044 2.173 -8.619 1.00 2.54 C ATOM 210 O GLU A 14 80.182 3.028 -8.580 1.00 2.21 O ATOM 211 CB GLU A 14 83.408 2.686 -7.929 1.00 3.57 C ATOM 212 CG GLU A 14 83.613 3.997 -7.167 1.00 3.91 C ATOM 213 CD GLU A 14 83.516 3.735 -5.663 1.00 4.24 C ATOM 214 OE1 GLU A 14 84.121 2.777 -5.208 1.00 4.66 O ATOM 215 OE2 GLU A 14 82.839 4.496 -4.991 1.00 4.48 O ATOM 0 H GLU A 14 83.401 0.380 -7.307 1.00 2.79 H new ATOM 0 HA GLU A 14 81.661 2.537 -6.625 1.00 2.85 H new ATOM 0 HB2 GLU A 14 84.233 2.003 -7.728 1.00 3.57 H new ATOM 0 HB3 GLU A 14 83.404 2.874 -9.003 1.00 3.57 H new ATOM 0 HG2 GLU A 14 84.586 4.423 -7.410 1.00 3.91 H new ATOM 0 HG3 GLU A 14 82.861 4.727 -7.469 1.00 3.91 H new ATOM 222 N GLU A 15 81.115 1.330 -9.612 1.00 2.73 N ATOM 223 CA GLU A 15 80.123 1.412 -10.725 1.00 2.59 C ATOM 224 C GLU A 15 78.739 0.978 -10.233 1.00 2.19 C ATOM 225 O GLU A 15 77.726 1.428 -10.729 1.00 2.08 O ATOM 226 CB GLU A 15 80.643 0.450 -11.795 1.00 3.01 C ATOM 227 CG GLU A 15 80.470 -0.995 -11.323 1.00 3.67 C ATOM 228 CD GLU A 15 80.644 -1.941 -12.513 1.00 4.32 C ATOM 229 OE1 GLU A 15 81.271 -1.536 -13.478 1.00 4.98 O ATOM 230 OE2 GLU A 15 80.145 -3.052 -12.441 1.00 4.51 O ATOM 0 H GLU A 15 81.812 0.591 -9.702 1.00 2.73 H new ATOM 0 HA GLU A 15 80.017 2.426 -11.110 1.00 2.59 H new ATOM 0 HB2 GLU A 15 80.102 0.604 -12.729 1.00 3.01 H new ATOM 0 HB3 GLU A 15 81.695 0.652 -11.998 1.00 3.01 H new ATOM 0 HG2 GLU A 15 81.202 -1.227 -10.549 1.00 3.67 H new ATOM 0 HG3 GLU A 15 79.484 -1.129 -10.879 1.00 3.67 H new ATOM 237 N GLN A 16 78.688 0.109 -9.260 1.00 2.04 N ATOM 238 CA GLN A 16 77.369 -0.349 -8.740 1.00 1.73 C ATOM 239 C GLN A 16 76.615 0.828 -8.114 1.00 1.35 C ATOM 240 O GLN A 16 75.581 1.244 -8.599 1.00 1.17 O ATOM 241 CB GLN A 16 77.703 -1.399 -7.680 1.00 1.74 C ATOM 242 CG GLN A 16 76.457 -1.698 -6.845 1.00 2.16 C ATOM 243 CD GLN A 16 76.422 -3.186 -6.493 1.00 2.30 C ATOM 244 OE1 GLN A 16 77.206 -3.652 -5.691 1.00 3.06 O ATOM 245 NE2 GLN A 16 75.538 -3.959 -7.063 1.00 2.19 N ATOM 0 H GLN A 16 79.502 -0.303 -8.804 1.00 2.04 H new ATOM 0 HA GLN A 16 76.731 -0.755 -9.525 1.00 1.73 H new ATOM 0 HB2 GLN A 16 78.061 -2.311 -8.157 1.00 1.74 H new ATOM 0 HB3 GLN A 16 78.506 -1.039 -7.037 1.00 1.74 H new ATOM 0 HG2 GLN A 16 76.464 -1.098 -5.935 1.00 2.16 H new ATOM 0 HG3 GLN A 16 75.560 -1.424 -7.400 1.00 2.16 H new ATOM 0 HE21 GLN A 16 74.879 -3.569 -7.737 1.00 2.19 H new ATOM 0 HE22 GLN A 16 75.506 -4.953 -6.835 1.00 2.19 H new ATOM 254 N LYS A 17 77.127 1.373 -7.043 1.00 1.41 N ATOM 255 CA LYS A 17 76.439 2.527 -6.396 1.00 1.21 C ATOM 256 C LYS A 17 76.170 3.620 -7.432 1.00 1.08 C ATOM 257 O LYS A 17 75.203 4.351 -7.343 1.00 0.97 O ATOM 258 CB LYS A 17 77.414 3.027 -5.328 1.00 1.52 C ATOM 259 CG LYS A 17 77.117 2.331 -3.998 1.00 2.28 C ATOM 260 CD LYS A 17 78.419 2.149 -3.217 1.00 2.64 C ATOM 261 CE LYS A 17 79.080 3.512 -2.997 1.00 2.74 C ATOM 262 NZ LYS A 17 80.398 3.412 -3.682 1.00 2.91 N ATOM 0 H LYS A 17 77.989 1.070 -6.590 1.00 1.41 H new ATOM 0 HA LYS A 17 75.477 2.248 -5.965 1.00 1.21 H new ATOM 0 HB2 LYS A 17 78.440 2.825 -5.635 1.00 1.52 H new ATOM 0 HB3 LYS A 17 77.322 4.107 -5.214 1.00 1.52 H new ATOM 0 HG2 LYS A 17 76.410 2.922 -3.416 1.00 2.28 H new ATOM 0 HG3 LYS A 17 76.650 1.363 -4.178 1.00 2.28 H new ATOM 0 HD2 LYS A 17 78.216 1.673 -2.258 1.00 2.64 H new ATOM 0 HD3 LYS A 17 79.094 1.490 -3.764 1.00 2.64 H new ATOM 0 HE2 LYS A 17 78.476 4.317 -3.417 1.00 2.74 H new ATOM 0 HE3 LYS A 17 79.202 3.726 -1.935 1.00 2.74 H new ATOM 0 HZ1 LYS A 17 81.011 4.192 -3.371 1.00 2.91 H new ATOM 0 HZ2 LYS A 17 80.845 2.504 -3.443 1.00 2.91 H new ATOM 0 HZ3 LYS A 17 80.260 3.470 -4.711 1.00 2.91 H new ATOM 276 N ASN A 18 77.018 3.734 -8.419 1.00 1.19 N ATOM 277 CA ASN A 18 76.810 4.777 -9.465 1.00 1.13 C ATOM 278 C ASN A 18 75.567 4.445 -10.294 1.00 0.92 C ATOM 279 O ASN A 18 74.840 5.320 -10.721 1.00 0.77 O ATOM 280 CB ASN A 18 78.068 4.721 -10.333 1.00 1.38 C ATOM 281 CG ASN A 18 78.834 6.040 -10.208 1.00 1.81 C ATOM 282 OD1 ASN A 18 78.344 7.080 -10.605 1.00 1.98 O ATOM 283 ND2 ASN A 18 80.022 6.042 -9.670 1.00 2.51 N ATOM 0 H ASN A 18 77.845 3.151 -8.546 1.00 1.19 H new ATOM 0 HA ASN A 18 76.654 5.769 -9.040 1.00 1.13 H new ATOM 0 HB2 ASN A 18 78.701 3.890 -10.022 1.00 1.38 H new ATOM 0 HB3 ASN A 18 77.797 4.543 -11.374 1.00 1.38 H new ATOM 0 HD21 ASN A 18 80.541 6.916 -9.582 1.00 2.51 H new ATOM 0 HD22 ASN A 18 80.433 5.170 -9.337 1.00 2.51 H new ATOM 290 N GLU A 19 75.315 3.185 -10.520 1.00 1.02 N ATOM 291 CA GLU A 19 74.117 2.794 -11.317 1.00 0.98 C ATOM 292 C GLU A 19 72.874 2.781 -10.426 1.00 0.83 C ATOM 293 O GLU A 19 71.770 3.006 -10.879 1.00 0.82 O ATOM 294 CB GLU A 19 74.425 1.387 -11.829 1.00 1.25 C ATOM 295 CG GLU A 19 74.234 1.341 -13.346 1.00 1.54 C ATOM 296 CD GLU A 19 73.876 -0.082 -13.773 1.00 2.01 C ATOM 297 OE1 GLU A 19 74.348 -1.008 -13.133 1.00 2.48 O ATOM 298 OE2 GLU A 19 73.137 -0.224 -14.734 1.00 2.60 O ATOM 0 H GLU A 19 75.887 2.409 -10.187 1.00 1.02 H new ATOM 0 HA GLU A 19 73.917 3.489 -12.132 1.00 0.98 H new ATOM 0 HB2 GLU A 19 75.448 1.111 -11.572 1.00 1.25 H new ATOM 0 HB3 GLU A 19 73.769 0.662 -11.347 1.00 1.25 H new ATOM 0 HG2 GLU A 19 73.445 2.031 -13.645 1.00 1.54 H new ATOM 0 HG3 GLU A 19 75.146 1.664 -13.848 1.00 1.54 H new ATOM 305 N PHE A 20 73.045 2.524 -9.157 1.00 0.83 N ATOM 306 CA PHE A 20 71.872 2.502 -8.237 1.00 0.78 C ATOM 307 C PHE A 20 71.432 3.932 -7.920 1.00 0.69 C ATOM 308 O PHE A 20 70.263 4.205 -7.729 1.00 0.74 O ATOM 309 CB PHE A 20 72.372 1.801 -6.973 1.00 0.94 C ATOM 310 CG PHE A 20 72.292 0.306 -7.163 1.00 1.20 C ATOM 311 CD1 PHE A 20 73.041 -0.311 -8.171 1.00 1.96 C ATOM 312 CD2 PHE A 20 71.470 -0.461 -6.331 1.00 2.07 C ATOM 313 CE1 PHE A 20 72.967 -1.697 -8.348 1.00 2.88 C ATOM 314 CE2 PHE A 20 71.396 -1.848 -6.507 1.00 2.93 C ATOM 315 CZ PHE A 20 72.144 -2.465 -7.516 1.00 3.19 C ATOM 0 H PHE A 20 73.945 2.329 -8.718 1.00 0.83 H new ATOM 0 HA PHE A 20 71.013 1.991 -8.671 1.00 0.78 H new ATOM 0 HB2 PHE A 20 73.400 2.097 -6.762 1.00 0.94 H new ATOM 0 HB3 PHE A 20 71.771 2.102 -6.115 1.00 0.94 H new ATOM 0 HD1 PHE A 20 73.676 0.282 -8.812 1.00 1.96 H new ATOM 0 HD2 PHE A 20 70.893 0.016 -5.553 1.00 2.07 H new ATOM 0 HE1 PHE A 20 73.545 -2.174 -9.126 1.00 2.88 H new ATOM 0 HE2 PHE A 20 70.762 -2.441 -5.865 1.00 2.93 H new ATOM 0 HZ PHE A 20 72.086 -3.535 -7.653 1.00 3.19 H new ATOM 325 N LYS A 21 72.360 4.849 -7.868 1.00 0.73 N ATOM 326 CA LYS A 21 71.994 6.261 -7.569 1.00 0.83 C ATOM 327 C LYS A 21 70.877 6.722 -8.508 1.00 0.81 C ATOM 328 O LYS A 21 69.830 7.161 -8.076 1.00 0.97 O ATOM 329 CB LYS A 21 73.273 7.061 -7.822 1.00 1.00 C ATOM 330 CG LYS A 21 73.073 8.505 -7.361 1.00 1.37 C ATOM 331 CD LYS A 21 74.077 9.411 -8.076 1.00 1.81 C ATOM 332 CE LYS A 21 73.927 10.846 -7.565 1.00 2.52 C ATOM 333 NZ LYS A 21 74.998 11.004 -6.541 1.00 3.32 N ATOM 0 H LYS A 21 73.355 4.681 -8.020 1.00 0.73 H new ATOM 0 HA LYS A 21 71.628 6.390 -6.550 1.00 0.83 H new ATOM 0 HB2 LYS A 21 74.108 6.610 -7.286 1.00 1.00 H new ATOM 0 HB3 LYS A 21 73.525 7.038 -8.882 1.00 1.00 H new ATOM 0 HG2 LYS A 21 72.055 8.830 -7.577 1.00 1.37 H new ATOM 0 HG3 LYS A 21 73.207 8.576 -6.282 1.00 1.37 H new ATOM 0 HD2 LYS A 21 75.092 9.056 -7.900 1.00 1.81 H new ATOM 0 HD3 LYS A 21 73.910 9.378 -9.153 1.00 1.81 H new ATOM 0 HE2 LYS A 21 74.044 11.567 -8.374 1.00 2.52 H new ATOM 0 HE3 LYS A 21 72.940 11.010 -7.133 1.00 2.52 H new ATOM 0 HZ1 LYS A 21 74.960 11.964 -6.144 1.00 3.32 H new ATOM 0 HZ2 LYS A 21 74.856 10.309 -5.780 1.00 3.32 H new ATOM 0 HZ3 LYS A 21 75.927 10.849 -6.983 1.00 3.32 H new ATOM 347 N ALA A 22 71.091 6.619 -9.792 1.00 0.78 N ATOM 348 CA ALA A 22 70.040 7.045 -10.757 1.00 0.87 C ATOM 349 C ALA A 22 68.695 6.425 -10.371 1.00 0.81 C ATOM 350 O ALA A 22 67.651 7.022 -10.543 1.00 0.83 O ATOM 351 CB ALA A 22 70.507 6.512 -12.112 1.00 0.97 C ATOM 0 H ALA A 22 71.947 6.259 -10.213 1.00 0.78 H new ATOM 0 HA ALA A 22 69.902 8.126 -10.772 1.00 0.87 H new ATOM 0 HB1 ALA A 22 69.783 6.786 -12.880 1.00 0.97 H new ATOM 0 HB2 ALA A 22 71.477 6.943 -12.358 1.00 0.97 H new ATOM 0 HB3 ALA A 22 70.594 5.426 -12.066 1.00 0.97 H new ATOM 357 N ALA A 23 68.715 5.231 -9.847 1.00 0.80 N ATOM 358 CA ALA A 23 67.443 4.569 -9.446 1.00 0.81 C ATOM 359 C ALA A 23 66.885 5.225 -8.181 1.00 0.74 C ATOM 360 O ALA A 23 65.694 5.420 -8.043 1.00 0.77 O ATOM 361 CB ALA A 23 67.826 3.115 -9.172 1.00 0.89 C ATOM 0 H ALA A 23 69.560 4.684 -9.679 1.00 0.80 H new ATOM 0 HA ALA A 23 66.672 4.650 -10.213 1.00 0.81 H new ATOM 0 HB1 ALA A 23 66.940 2.556 -8.869 1.00 0.89 H new ATOM 0 HB2 ALA A 23 68.243 2.672 -10.076 1.00 0.89 H new ATOM 0 HB3 ALA A 23 68.568 3.078 -8.374 1.00 0.89 H new ATOM 367 N PHE A 24 67.738 5.573 -7.257 1.00 0.71 N ATOM 368 CA PHE A 24 67.254 6.219 -6.005 1.00 0.72 C ATOM 369 C PHE A 24 66.368 7.419 -6.346 1.00 0.71 C ATOM 370 O PHE A 24 65.307 7.600 -5.782 1.00 0.73 O ATOM 371 CB PHE A 24 68.519 6.677 -5.278 1.00 0.82 C ATOM 372 CG PHE A 24 68.144 7.630 -4.169 1.00 1.04 C ATOM 373 CD1 PHE A 24 67.844 8.966 -4.463 1.00 1.81 C ATOM 374 CD2 PHE A 24 68.094 7.176 -2.845 1.00 1.51 C ATOM 375 CE1 PHE A 24 67.496 9.848 -3.433 1.00 2.09 C ATOM 376 CE2 PHE A 24 67.745 8.059 -1.816 1.00 1.88 C ATOM 377 CZ PHE A 24 67.446 9.394 -2.109 1.00 1.85 C ATOM 0 H PHE A 24 68.747 5.438 -7.315 1.00 0.71 H new ATOM 0 HA PHE A 24 66.658 5.542 -5.393 1.00 0.72 H new ATOM 0 HB2 PHE A 24 69.048 5.816 -4.869 1.00 0.82 H new ATOM 0 HB3 PHE A 24 69.197 7.165 -5.978 1.00 0.82 H new ATOM 0 HD1 PHE A 24 67.881 9.316 -5.484 1.00 1.81 H new ATOM 0 HD2 PHE A 24 68.324 6.146 -2.618 1.00 1.51 H new ATOM 0 HE1 PHE A 24 67.266 10.879 -3.659 1.00 2.09 H new ATOM 0 HE2 PHE A 24 67.707 7.709 -0.795 1.00 1.88 H new ATOM 0 HZ PHE A 24 67.177 10.074 -1.314 1.00 1.85 H new ATOM 387 N ASP A 25 66.796 8.239 -7.265 1.00 0.81 N ATOM 388 CA ASP A 25 65.981 9.427 -7.645 1.00 0.97 C ATOM 389 C ASP A 25 64.646 8.983 -8.249 1.00 1.04 C ATOM 390 O ASP A 25 63.741 9.774 -8.422 1.00 1.23 O ATOM 391 CB ASP A 25 66.821 10.166 -8.687 1.00 1.18 C ATOM 392 CG ASP A 25 67.319 11.488 -8.102 1.00 1.57 C ATOM 393 OD1 ASP A 25 66.555 12.440 -8.104 1.00 2.18 O ATOM 394 OD2 ASP A 25 68.456 11.527 -7.661 1.00 1.98 O ATOM 0 H ASP A 25 67.676 8.138 -7.770 1.00 0.81 H new ATOM 0 HA ASP A 25 65.747 10.058 -6.788 1.00 0.97 H new ATOM 0 HB2 ASP A 25 67.667 9.549 -8.990 1.00 1.18 H new ATOM 0 HB3 ASP A 25 66.227 10.354 -9.581 1.00 1.18 H new ATOM 399 N ILE A 26 64.517 7.726 -8.576 1.00 0.99 N ATOM 400 CA ILE A 26 63.241 7.244 -9.173 1.00 1.18 C ATOM 401 C ILE A 26 62.265 6.802 -8.078 1.00 1.09 C ATOM 402 O ILE A 26 61.065 6.803 -8.270 1.00 1.23 O ATOM 403 CB ILE A 26 63.638 6.059 -10.043 1.00 1.38 C ATOM 404 CG1 ILE A 26 64.588 6.549 -11.143 1.00 1.55 C ATOM 405 CG2 ILE A 26 62.380 5.454 -10.667 1.00 1.60 C ATOM 406 CD1 ILE A 26 64.630 5.532 -12.281 1.00 1.61 C ATOM 0 H ILE A 26 65.238 7.015 -8.456 1.00 0.99 H new ATOM 0 HA ILE A 26 62.737 8.024 -9.744 1.00 1.18 H new ATOM 0 HB ILE A 26 64.140 5.300 -9.444 1.00 1.38 H new ATOM 0 HG12 ILE A 26 64.255 7.516 -11.520 1.00 1.55 H new ATOM 0 HG13 ILE A 26 65.588 6.693 -10.735 1.00 1.55 H new ATOM 0 HG21 ILE A 26 62.656 4.605 -11.292 1.00 1.60 H new ATOM 0 HG22 ILE A 26 61.707 5.120 -9.877 1.00 1.60 H new ATOM 0 HG23 ILE A 26 61.879 6.205 -11.277 1.00 1.60 H new ATOM 0 HD11 ILE A 26 65.306 5.885 -13.060 1.00 1.61 H new ATOM 0 HD12 ILE A 26 64.984 4.574 -11.900 1.00 1.61 H new ATOM 0 HD13 ILE A 26 63.630 5.410 -12.697 1.00 1.61 H new ATOM 418 N PHE A 27 62.765 6.424 -6.932 1.00 0.94 N ATOM 419 CA PHE A 27 61.859 5.986 -5.837 1.00 0.95 C ATOM 420 C PHE A 27 61.414 7.195 -5.012 1.00 0.79 C ATOM 421 O PHE A 27 60.345 7.206 -4.435 1.00 0.87 O ATOM 422 CB PHE A 27 62.708 5.034 -4.998 1.00 1.05 C ATOM 423 CG PHE A 27 63.275 3.956 -5.889 1.00 1.28 C ATOM 424 CD1 PHE A 27 62.442 3.283 -6.790 1.00 1.97 C ATOM 425 CD2 PHE A 27 64.636 3.634 -5.819 1.00 1.67 C ATOM 426 CE1 PHE A 27 62.969 2.285 -7.618 1.00 2.24 C ATOM 427 CE2 PHE A 27 65.162 2.637 -6.647 1.00 1.91 C ATOM 428 CZ PHE A 27 64.329 1.962 -7.547 1.00 1.91 C ATOM 0 H PHE A 27 63.760 6.400 -6.709 1.00 0.94 H new ATOM 0 HA PHE A 27 60.951 5.507 -6.203 1.00 0.95 H new ATOM 0 HB2 PHE A 27 63.515 5.581 -4.511 1.00 1.05 H new ATOM 0 HB3 PHE A 27 62.103 4.588 -4.208 1.00 1.05 H new ATOM 0 HD1 PHE A 27 61.393 3.534 -6.846 1.00 1.97 H new ATOM 0 HD2 PHE A 27 65.279 4.155 -5.126 1.00 1.67 H new ATOM 0 HE1 PHE A 27 62.326 1.764 -8.312 1.00 2.24 H new ATOM 0 HE2 PHE A 27 66.211 2.388 -6.592 1.00 1.91 H new ATOM 0 HZ PHE A 27 64.736 1.192 -8.186 1.00 1.91 H new ATOM 438 N VAL A 28 62.223 8.218 -4.959 1.00 0.76 N ATOM 439 CA VAL A 28 61.846 9.429 -4.182 1.00 0.78 C ATOM 440 C VAL A 28 60.924 10.322 -5.018 1.00 0.97 C ATOM 441 O VAL A 28 60.556 11.407 -4.611 1.00 1.39 O ATOM 442 CB VAL A 28 63.172 10.135 -3.905 1.00 0.77 C ATOM 443 CG1 VAL A 28 64.040 9.255 -3.005 1.00 1.33 C ATOM 444 CG2 VAL A 28 63.899 10.385 -5.228 1.00 1.34 C ATOM 0 H VAL A 28 63.131 8.266 -5.422 1.00 0.76 H new ATOM 0 HA VAL A 28 61.308 9.190 -3.264 1.00 0.78 H new ATOM 0 HB VAL A 28 62.982 11.086 -3.408 1.00 0.77 H new ATOM 0 HG11 VAL A 28 64.986 9.759 -2.807 1.00 1.33 H new ATOM 0 HG12 VAL A 28 63.521 9.074 -2.063 1.00 1.33 H new ATOM 0 HG13 VAL A 28 64.232 8.304 -3.502 1.00 1.33 H new ATOM 0 HG21 VAL A 28 64.846 10.889 -5.033 1.00 1.34 H new ATOM 0 HG22 VAL A 28 64.090 9.433 -5.724 1.00 1.34 H new ATOM 0 HG23 VAL A 28 63.280 11.011 -5.871 1.00 1.34 H new ATOM 454 N LEU A 29 60.548 9.872 -6.184 1.00 1.11 N ATOM 455 CA LEU A 29 59.651 10.692 -7.049 1.00 1.39 C ATOM 456 C LEU A 29 58.379 11.068 -6.285 1.00 1.56 C ATOM 457 O LEU A 29 57.817 12.127 -6.481 1.00 1.98 O ATOM 458 CB LEU A 29 59.317 9.789 -8.236 1.00 1.45 C ATOM 459 CG LEU A 29 59.203 10.634 -9.506 1.00 1.71 C ATOM 460 CD1 LEU A 29 60.591 10.824 -10.118 1.00 2.28 C ATOM 461 CD2 LEU A 29 58.295 9.922 -10.512 1.00 2.41 C ATOM 0 H LEU A 29 60.823 8.971 -6.576 1.00 1.11 H new ATOM 0 HA LEU A 29 60.118 11.625 -7.364 1.00 1.39 H new ATOM 0 HB2 LEU A 29 60.091 9.032 -8.359 1.00 1.45 H new ATOM 0 HB3 LEU A 29 58.381 9.261 -8.053 1.00 1.45 H new ATOM 0 HG LEU A 29 58.779 11.607 -9.258 1.00 1.71 H new ATOM 0 HD11 LEU A 29 60.510 11.426 -11.023 1.00 2.28 H new ATOM 0 HD12 LEU A 29 61.238 11.330 -9.402 1.00 2.28 H new ATOM 0 HD13 LEU A 29 61.016 9.851 -10.366 1.00 2.28 H new ATOM 0 HD21 LEU A 29 58.213 10.523 -11.417 1.00 2.41 H new ATOM 0 HD22 LEU A 29 58.719 8.949 -10.760 1.00 2.41 H new ATOM 0 HD23 LEU A 29 57.305 9.786 -10.076 1.00 2.41 H new ATOM 473 N GLY A 30 57.921 10.208 -5.416 1.00 1.92 N ATOM 474 CA GLY A 30 56.687 10.518 -4.641 1.00 2.16 C ATOM 475 C GLY A 30 57.060 10.838 -3.193 1.00 1.95 C ATOM 476 O GLY A 30 56.236 10.775 -2.302 1.00 2.01 O ATOM 0 H GLY A 30 58.348 9.305 -5.210 1.00 1.92 H new ATOM 0 HA2 GLY A 30 56.167 11.364 -5.089 1.00 2.16 H new ATOM 0 HA3 GLY A 30 56.003 9.670 -4.672 1.00 2.16 H new ATOM 480 N ALA A 31 58.295 11.180 -2.950 1.00 1.94 N ATOM 481 CA ALA A 31 58.717 11.504 -1.558 1.00 1.87 C ATOM 482 C ALA A 31 58.542 12.999 -1.287 1.00 2.03 C ATOM 483 O ALA A 31 58.447 13.799 -2.197 1.00 2.28 O ATOM 484 CB ALA A 31 60.195 11.118 -1.488 1.00 1.50 C ATOM 0 H ALA A 31 59.030 11.249 -3.654 1.00 1.94 H new ATOM 0 HA ALA A 31 58.122 10.973 -0.815 1.00 1.87 H new ATOM 0 HB1 ALA A 31 60.579 11.328 -0.490 1.00 1.50 H new ATOM 0 HB2 ALA A 31 60.304 10.055 -1.703 1.00 1.50 H new ATOM 0 HB3 ALA A 31 60.757 11.696 -2.222 1.00 1.50 H new ATOM 490 N GLU A 32 58.501 13.383 -0.041 1.00 2.22 N ATOM 491 CA GLU A 32 58.333 14.827 0.288 1.00 2.52 C ATOM 492 C GLU A 32 59.702 15.479 0.503 1.00 2.19 C ATOM 493 O GLU A 32 59.853 16.681 0.410 1.00 2.44 O ATOM 494 CB GLU A 32 57.508 14.842 1.577 1.00 3.02 C ATOM 495 CG GLU A 32 58.408 14.531 2.777 1.00 3.65 C ATOM 496 CD GLU A 32 58.681 15.819 3.555 1.00 4.03 C ATOM 497 OE1 GLU A 32 57.812 16.674 3.570 1.00 4.40 O ATOM 498 OE2 GLU A 32 59.756 15.928 4.123 1.00 4.34 O ATOM 0 H GLU A 32 58.576 12.760 0.763 1.00 2.22 H new ATOM 0 HA GLU A 32 57.843 15.385 -0.510 1.00 2.52 H new ATOM 0 HB2 GLU A 32 57.038 15.817 1.707 1.00 3.02 H new ATOM 0 HB3 GLU A 32 56.705 14.107 1.514 1.00 3.02 H new ATOM 0 HG2 GLU A 32 57.929 13.797 3.424 1.00 3.65 H new ATOM 0 HG3 GLU A 32 59.346 14.092 2.438 1.00 3.65 H new ATOM 505 N ASP A 33 60.700 14.690 0.788 1.00 1.88 N ATOM 506 CA ASP A 33 62.063 15.255 1.007 1.00 1.82 C ATOM 507 C ASP A 33 63.097 14.442 0.222 1.00 1.49 C ATOM 508 O ASP A 33 64.134 14.075 0.736 1.00 1.70 O ATOM 509 CB ASP A 33 62.311 15.133 2.512 1.00 2.02 C ATOM 510 CG ASP A 33 62.163 13.672 2.943 1.00 2.43 C ATOM 511 OD1 ASP A 33 61.425 12.952 2.291 1.00 2.79 O ATOM 512 OD2 ASP A 33 62.788 13.299 3.922 1.00 2.98 O ATOM 0 H ASP A 33 60.632 13.676 0.879 1.00 1.88 H new ATOM 0 HA ASP A 33 62.143 16.288 0.668 1.00 1.82 H new ATOM 0 HB2 ASP A 33 63.310 15.495 2.756 1.00 2.02 H new ATOM 0 HB3 ASP A 33 61.604 15.757 3.059 1.00 2.02 H new ATOM 517 N GLY A 34 62.816 14.159 -1.020 1.00 1.25 N ATOM 518 CA GLY A 34 63.776 13.372 -1.842 1.00 1.06 C ATOM 519 C GLY A 34 64.229 12.140 -1.061 1.00 0.97 C ATOM 520 O GLY A 34 65.364 11.716 -1.155 1.00 1.19 O ATOM 0 H GLY A 34 61.962 14.440 -1.501 1.00 1.25 H new ATOM 0 HA2 GLY A 34 63.306 13.069 -2.778 1.00 1.06 H new ATOM 0 HA3 GLY A 34 64.637 13.987 -2.102 1.00 1.06 H new ATOM 524 N CYS A 35 63.349 11.557 -0.299 1.00 0.83 N ATOM 525 CA CYS A 35 63.724 10.345 0.482 1.00 0.79 C ATOM 526 C CYS A 35 62.901 9.148 0.004 1.00 0.72 C ATOM 527 O CYS A 35 61.924 9.301 -0.703 1.00 0.75 O ATOM 528 CB CYS A 35 63.390 10.677 1.935 1.00 0.83 C ATOM 529 SG CYS A 35 64.654 11.783 2.609 1.00 1.87 S ATOM 0 H CYS A 35 62.384 11.867 -0.182 1.00 0.83 H new ATOM 0 HA CYS A 35 64.776 10.086 0.363 1.00 0.79 H new ATOM 0 HB2 CYS A 35 62.409 11.149 1.995 1.00 0.83 H new ATOM 0 HB3 CYS A 35 63.340 9.762 2.526 1.00 0.83 H new ATOM 0 HG CYS A 35 64.127 12.534 3.531 1.00 1.87 H new ATOM 535 N ILE A 36 63.284 7.961 0.378 1.00 0.68 N ATOM 536 CA ILE A 36 62.514 6.761 -0.066 1.00 0.69 C ATOM 537 C ILE A 36 61.826 6.111 1.137 1.00 0.78 C ATOM 538 O ILE A 36 62.187 5.031 1.564 1.00 0.91 O ATOM 539 CB ILE A 36 63.537 5.791 -0.687 1.00 0.66 C ATOM 540 CG1 ILE A 36 64.846 6.515 -1.027 1.00 0.65 C ATOM 541 CG2 ILE A 36 62.952 5.205 -1.972 1.00 0.65 C ATOM 542 CD1 ILE A 36 65.752 5.580 -1.829 1.00 0.76 C ATOM 0 H ILE A 36 64.092 7.767 0.969 1.00 0.68 H new ATOM 0 HA ILE A 36 61.740 7.027 -0.786 1.00 0.69 H new ATOM 0 HB ILE A 36 63.749 5.003 0.036 1.00 0.66 H new ATOM 0 HG12 ILE A 36 64.636 7.417 -1.602 1.00 0.65 H new ATOM 0 HG13 ILE A 36 65.348 6.829 -0.112 1.00 0.65 H new ATOM 0 HG21 ILE A 36 63.670 4.517 -2.418 1.00 0.65 H new ATOM 0 HG22 ILE A 36 62.031 4.669 -1.741 1.00 0.65 H new ATOM 0 HG23 ILE A 36 62.737 6.010 -2.674 1.00 0.65 H new ATOM 0 HD11 ILE A 36 66.682 6.094 -2.071 1.00 0.76 H new ATOM 0 HD12 ILE A 36 65.972 4.691 -1.238 1.00 0.76 H new ATOM 0 HD13 ILE A 36 65.249 5.288 -2.751 1.00 0.76 H new ATOM 554 N SER A 37 60.836 6.760 1.688 1.00 0.79 N ATOM 555 CA SER A 37 60.124 6.181 2.866 1.00 0.91 C ATOM 556 C SER A 37 59.625 4.770 2.545 1.00 0.85 C ATOM 557 O SER A 37 59.600 4.354 1.403 1.00 0.92 O ATOM 558 CB SER A 37 58.943 7.117 3.126 1.00 1.09 C ATOM 559 OG SER A 37 59.070 8.282 2.320 1.00 1.94 O ATOM 0 H SER A 37 60.489 7.666 1.374 1.00 0.79 H new ATOM 0 HA SER A 37 60.776 6.099 3.735 1.00 0.91 H new ATOM 0 HB2 SER A 37 58.006 6.608 2.901 1.00 1.09 H new ATOM 0 HB3 SER A 37 58.910 7.394 4.180 1.00 1.09 H new ATOM 0 HG SER A 37 58.311 8.880 2.487 1.00 1.94 H new ATOM 565 N THR A 38 59.225 4.031 3.544 1.00 0.88 N ATOM 566 CA THR A 38 58.726 2.649 3.295 1.00 1.02 C ATOM 567 C THR A 38 57.628 2.669 2.229 1.00 1.13 C ATOM 568 O THR A 38 57.370 1.682 1.570 1.00 1.48 O ATOM 569 CB THR A 38 58.162 2.181 4.635 1.00 1.12 C ATOM 570 OG1 THR A 38 57.822 0.804 4.550 1.00 1.47 O ATOM 571 CG2 THR A 38 56.916 2.997 4.972 1.00 1.25 C ATOM 0 H THR A 38 59.222 4.324 4.521 1.00 0.88 H new ATOM 0 HA THR A 38 59.512 1.987 2.931 1.00 1.02 H new ATOM 0 HB THR A 38 58.910 2.321 5.416 1.00 1.12 H new ATOM 0 HG1 THR A 38 57.461 0.502 5.410 1.00 1.47 H new ATOM 0 HG21 THR A 38 56.511 2.665 5.928 1.00 1.25 H new ATOM 0 HG22 THR A 38 57.179 4.053 5.036 1.00 1.25 H new ATOM 0 HG23 THR A 38 56.167 2.856 4.193 1.00 1.25 H new ATOM 579 N LYS A 39 56.980 3.789 2.056 1.00 1.09 N ATOM 580 CA LYS A 39 55.899 3.875 1.032 1.00 1.33 C ATOM 581 C LYS A 39 56.470 3.614 -0.364 1.00 1.20 C ATOM 582 O LYS A 39 55.881 2.920 -1.167 1.00 1.45 O ATOM 583 CB LYS A 39 55.366 5.305 1.135 1.00 1.57 C ATOM 584 CG LYS A 39 54.705 5.509 2.500 1.00 2.27 C ATOM 585 CD LYS A 39 54.226 6.957 2.627 1.00 2.86 C ATOM 586 CE LYS A 39 53.364 7.101 3.883 1.00 3.52 C ATOM 587 NZ LYS A 39 52.227 7.970 3.472 1.00 4.37 N ATOM 0 H LYS A 39 57.152 4.648 2.579 1.00 1.09 H new ATOM 0 HA LYS A 39 55.115 3.136 1.197 1.00 1.33 H new ATOM 0 HB2 LYS A 39 56.180 6.018 1.004 1.00 1.57 H new ATOM 0 HB3 LYS A 39 54.646 5.494 0.339 1.00 1.57 H new ATOM 0 HG2 LYS A 39 53.863 4.826 2.614 1.00 2.27 H new ATOM 0 HG3 LYS A 39 55.413 5.278 3.296 1.00 2.27 H new ATOM 0 HD2 LYS A 39 55.081 7.631 2.681 1.00 2.86 H new ATOM 0 HD3 LYS A 39 53.652 7.240 1.745 1.00 2.86 H new ATOM 0 HE2 LYS A 39 53.012 6.131 4.234 1.00 3.52 H new ATOM 0 HE3 LYS A 39 53.929 7.550 4.700 1.00 3.52 H new ATOM 0 HZ1 LYS A 39 51.591 8.115 4.282 1.00 4.37 H new ATOM 0 HZ2 LYS A 39 52.591 8.889 3.149 1.00 4.37 H new ATOM 0 HZ3 LYS A 39 51.704 7.514 2.698 1.00 4.37 H new ATOM 601 N GLU A 40 57.615 4.168 -0.659 1.00 0.96 N ATOM 602 CA GLU A 40 58.221 3.952 -2.004 1.00 0.95 C ATOM 603 C GLU A 40 59.307 2.877 -1.930 1.00 0.84 C ATOM 604 O GLU A 40 60.385 3.029 -2.469 1.00 0.95 O ATOM 605 CB GLU A 40 58.826 5.302 -2.385 1.00 1.08 C ATOM 606 CG GLU A 40 57.723 6.228 -2.900 1.00 1.33 C ATOM 607 CD GLU A 40 57.974 7.651 -2.397 1.00 1.85 C ATOM 608 OE1 GLU A 40 57.870 7.861 -1.199 1.00 1.99 O ATOM 609 OE2 GLU A 40 58.265 8.505 -3.216 1.00 2.70 O ATOM 0 H GLU A 40 58.156 4.760 -0.028 1.00 0.96 H new ATOM 0 HA GLU A 40 57.490 3.611 -2.737 1.00 0.95 H new ATOM 0 HB2 GLU A 40 59.317 5.749 -1.521 1.00 1.08 H new ATOM 0 HB3 GLU A 40 59.590 5.167 -3.151 1.00 1.08 H new ATOM 0 HG2 GLU A 40 57.702 6.215 -3.990 1.00 1.33 H new ATOM 0 HG3 GLU A 40 56.750 5.877 -2.558 1.00 1.33 H new ATOM 616 N LEU A 41 59.030 1.789 -1.266 1.00 0.81 N ATOM 617 CA LEU A 41 60.045 0.701 -1.159 1.00 0.75 C ATOM 618 C LEU A 41 59.488 -0.595 -1.754 1.00 0.77 C ATOM 619 O LEU A 41 60.037 -1.146 -2.687 1.00 0.77 O ATOM 620 CB LEU A 41 60.298 0.540 0.340 1.00 0.82 C ATOM 621 CG LEU A 41 61.552 -0.306 0.557 1.00 0.89 C ATOM 622 CD1 LEU A 41 61.293 -1.736 0.083 1.00 1.10 C ATOM 623 CD2 LEU A 41 62.713 0.292 -0.240 1.00 1.20 C ATOM 0 H LEU A 41 58.145 1.605 -0.793 1.00 0.81 H new ATOM 0 HA LEU A 41 60.961 0.933 -1.702 1.00 0.75 H new ATOM 0 HB2 LEU A 41 60.421 1.518 0.806 1.00 0.82 H new ATOM 0 HB3 LEU A 41 59.440 0.066 0.816 1.00 0.82 H new ATOM 0 HG LEU A 41 61.804 -0.316 1.617 1.00 0.89 H new ATOM 0 HD11 LEU A 41 62.188 -2.338 0.238 1.00 1.10 H new ATOM 0 HD12 LEU A 41 60.465 -2.163 0.650 1.00 1.10 H new ATOM 0 HD13 LEU A 41 61.041 -1.728 -0.977 1.00 1.10 H new ATOM 0 HD21 LEU A 41 63.608 -0.310 -0.086 1.00 1.20 H new ATOM 0 HD22 LEU A 41 62.460 0.302 -1.300 1.00 1.20 H new ATOM 0 HD23 LEU A 41 62.899 1.311 0.098 1.00 1.20 H new ATOM 635 N GLY A 42 58.401 -1.084 -1.224 1.00 0.88 N ATOM 636 CA GLY A 42 57.811 -2.340 -1.763 1.00 1.02 C ATOM 637 C GLY A 42 57.744 -2.256 -3.289 1.00 0.99 C ATOM 638 O GLY A 42 58.348 -3.044 -3.991 1.00 1.11 O ATOM 0 H GLY A 42 57.896 -0.668 -0.441 1.00 0.88 H new ATOM 0 HA2 GLY A 42 58.414 -3.197 -1.461 1.00 1.02 H new ATOM 0 HA3 GLY A 42 56.813 -2.492 -1.352 1.00 1.02 H new ATOM 642 N LYS A 43 57.018 -1.305 -3.809 1.00 0.91 N ATOM 643 CA LYS A 43 56.917 -1.168 -5.290 1.00 1.00 C ATOM 644 C LYS A 43 58.313 -1.032 -5.901 1.00 0.84 C ATOM 645 O LYS A 43 58.554 -1.435 -7.022 1.00 0.89 O ATOM 646 CB LYS A 43 56.107 0.108 -5.517 1.00 1.12 C ATOM 647 CG LYS A 43 54.788 -0.239 -6.211 1.00 1.32 C ATOM 648 CD LYS A 43 53.780 0.889 -5.985 1.00 1.85 C ATOM 649 CE LYS A 43 52.373 0.299 -5.862 1.00 2.24 C ATOM 650 NZ LYS A 43 51.551 1.062 -6.843 1.00 2.80 N ATOM 0 H LYS A 43 56.490 -0.617 -3.273 1.00 0.91 H new ATOM 0 HA LYS A 43 56.448 -2.035 -5.754 1.00 1.00 H new ATOM 0 HB2 LYS A 43 55.910 0.600 -4.565 1.00 1.12 H new ATOM 0 HB3 LYS A 43 56.677 0.809 -6.126 1.00 1.12 H new ATOM 0 HG2 LYS A 43 54.954 -0.384 -7.278 1.00 1.32 H new ATOM 0 HG3 LYS A 43 54.394 -1.177 -5.819 1.00 1.32 H new ATOM 0 HD2 LYS A 43 54.034 1.442 -5.081 1.00 1.85 H new ATOM 0 HD3 LYS A 43 53.818 1.597 -6.813 1.00 1.85 H new ATOM 0 HE2 LYS A 43 52.370 -0.767 -6.089 1.00 2.24 H new ATOM 0 HE3 LYS A 43 51.985 0.411 -4.850 1.00 2.24 H new ATOM 0 HZ1 LYS A 43 50.571 0.715 -6.819 1.00 2.80 H new ATOM 0 HZ2 LYS A 43 51.567 2.073 -6.598 1.00 2.80 H new ATOM 0 HZ3 LYS A 43 51.941 0.931 -7.798 1.00 2.80 H new ATOM 664 N VAL A 44 59.235 -0.468 -5.170 1.00 0.75 N ATOM 665 CA VAL A 44 60.617 -0.306 -5.704 1.00 0.68 C ATOM 666 C VAL A 44 61.345 -1.652 -5.697 1.00 0.68 C ATOM 667 O VAL A 44 61.947 -2.049 -6.674 1.00 0.76 O ATOM 668 CB VAL A 44 61.294 0.676 -4.749 1.00 0.72 C ATOM 669 CG1 VAL A 44 62.795 0.715 -5.037 1.00 1.10 C ATOM 670 CG2 VAL A 44 60.699 2.071 -4.951 1.00 1.70 C ATOM 0 H VAL A 44 59.091 -0.112 -4.225 1.00 0.75 H new ATOM 0 HA VAL A 44 60.626 0.054 -6.733 1.00 0.68 H new ATOM 0 HB VAL A 44 61.131 0.355 -3.720 1.00 0.72 H new ATOM 0 HG11 VAL A 44 63.278 1.416 -4.356 1.00 1.10 H new ATOM 0 HG12 VAL A 44 63.219 -0.279 -4.896 1.00 1.10 H new ATOM 0 HG13 VAL A 44 62.960 1.037 -6.065 1.00 1.10 H new ATOM 0 HG21 VAL A 44 61.180 2.774 -4.271 1.00 1.70 H new ATOM 0 HG22 VAL A 44 60.864 2.391 -5.980 1.00 1.70 H new ATOM 0 HG23 VAL A 44 59.629 2.043 -4.746 1.00 1.70 H new ATOM 680 N MET A 45 61.292 -2.358 -4.601 1.00 0.79 N ATOM 681 CA MET A 45 61.978 -3.680 -4.531 1.00 0.99 C ATOM 682 C MET A 45 61.375 -4.640 -5.561 1.00 1.03 C ATOM 683 O MET A 45 61.936 -5.672 -5.865 1.00 1.16 O ATOM 684 CB MET A 45 61.720 -4.187 -3.111 1.00 1.26 C ATOM 685 CG MET A 45 62.809 -3.667 -2.172 1.00 1.54 C ATOM 686 SD MET A 45 64.221 -4.799 -2.198 1.00 2.11 S ATOM 687 CE MET A 45 65.295 -3.852 -1.093 1.00 1.74 C ATOM 0 H MET A 45 60.803 -2.077 -3.751 1.00 0.79 H new ATOM 0 HA MET A 45 63.043 -3.605 -4.749 1.00 0.99 H new ATOM 0 HB2 MET A 45 60.741 -3.853 -2.768 1.00 1.26 H new ATOM 0 HB3 MET A 45 61.707 -5.277 -3.100 1.00 1.26 H new ATOM 0 HG2 MET A 45 63.123 -2.670 -2.480 1.00 1.54 H new ATOM 0 HG3 MET A 45 62.418 -3.579 -1.158 1.00 1.54 H new ATOM 0 HE1 MET A 45 66.241 -4.378 -0.966 1.00 1.74 H new ATOM 0 HE2 MET A 45 65.482 -2.868 -1.523 1.00 1.74 H new ATOM 0 HE3 MET A 45 64.810 -3.738 -0.123 1.00 1.74 H new ATOM 697 N ARG A 46 60.234 -4.304 -6.097 1.00 1.05 N ATOM 698 CA ARG A 46 59.592 -5.197 -7.105 1.00 1.22 C ATOM 699 C ARG A 46 60.204 -4.962 -8.488 1.00 1.26 C ATOM 700 O ARG A 46 60.487 -5.891 -9.218 1.00 1.51 O ATOM 701 CB ARG A 46 58.115 -4.801 -7.099 1.00 1.28 C ATOM 702 CG ARG A 46 57.431 -5.395 -5.866 1.00 1.46 C ATOM 703 CD ARG A 46 56.090 -4.696 -5.640 1.00 1.98 C ATOM 704 NE ARG A 46 55.159 -5.779 -5.223 1.00 2.34 N ATOM 705 CZ ARG A 46 53.876 -5.654 -5.435 1.00 2.82 C ATOM 706 NH1 ARG A 46 53.423 -5.575 -6.656 1.00 3.26 N ATOM 707 NH2 ARG A 46 53.050 -5.610 -4.427 1.00 3.34 N ATOM 0 H ARG A 46 59.718 -3.451 -5.881 1.00 1.05 H new ATOM 0 HA ARG A 46 59.734 -6.252 -6.871 1.00 1.22 H new ATOM 0 HB2 ARG A 46 58.019 -3.715 -7.093 1.00 1.28 H new ATOM 0 HB3 ARG A 46 57.628 -5.159 -8.006 1.00 1.28 H new ATOM 0 HG2 ARG A 46 57.277 -6.465 -6.003 1.00 1.46 H new ATOM 0 HG3 ARG A 46 58.068 -5.274 -4.990 1.00 1.46 H new ATOM 0 HD2 ARG A 46 56.170 -3.927 -4.872 1.00 1.98 H new ATOM 0 HD3 ARG A 46 55.743 -4.205 -6.549 1.00 1.98 H new ATOM 0 HE ARG A 46 55.522 -6.619 -4.772 1.00 2.34 H new ATOM 0 HH11 ARG A 46 54.070 -5.611 -7.443 1.00 3.26 H new ATOM 0 HH12 ARG A 46 52.422 -5.477 -6.823 1.00 3.26 H new ATOM 0 HH21 ARG A 46 53.406 -5.673 -3.473 1.00 3.34 H new ATOM 0 HH22 ARG A 46 52.048 -5.512 -4.592 1.00 3.34 H new ATOM 721 N MET A 47 60.408 -3.727 -8.855 1.00 1.11 N ATOM 722 CA MET A 47 60.997 -3.433 -10.192 1.00 1.26 C ATOM 723 C MET A 47 62.516 -3.637 -10.163 1.00 1.19 C ATOM 724 O MET A 47 63.136 -3.892 -11.176 1.00 1.31 O ATOM 725 CB MET A 47 60.659 -1.965 -10.458 1.00 1.28 C ATOM 726 CG MET A 47 61.513 -1.071 -9.558 1.00 1.46 C ATOM 727 SD MET A 47 62.879 -0.377 -10.522 1.00 1.99 S ATOM 728 CE MET A 47 62.045 1.146 -11.034 1.00 2.19 C ATOM 0 H MET A 47 60.192 -2.908 -8.287 1.00 1.11 H new ATOM 0 HA MET A 47 60.605 -4.091 -10.968 1.00 1.26 H new ATOM 0 HB2 MET A 47 60.841 -1.723 -11.505 1.00 1.28 H new ATOM 0 HB3 MET A 47 59.601 -1.785 -10.268 1.00 1.28 H new ATOM 0 HG2 MET A 47 60.904 -0.269 -9.140 1.00 1.46 H new ATOM 0 HG3 MET A 47 61.902 -1.647 -8.718 1.00 1.46 H new ATOM 0 HE1 MET A 47 62.224 1.320 -12.095 1.00 2.19 H new ATOM 0 HE2 MET A 47 60.974 1.051 -10.857 1.00 2.19 H new ATOM 0 HE3 MET A 47 62.435 1.986 -10.458 1.00 2.19 H new ATOM 738 N LEU A 48 63.117 -3.528 -9.010 1.00 1.09 N ATOM 739 CA LEU A 48 64.594 -3.717 -8.920 1.00 1.18 C ATOM 740 C LEU A 48 64.950 -5.195 -9.106 1.00 1.51 C ATOM 741 O LEU A 48 65.983 -5.530 -9.651 1.00 1.89 O ATOM 742 CB LEU A 48 64.966 -3.244 -7.514 1.00 1.18 C ATOM 743 CG LEU A 48 64.959 -1.715 -7.470 1.00 1.35 C ATOM 744 CD1 LEU A 48 65.358 -1.242 -6.071 1.00 2.05 C ATOM 745 CD2 LEU A 48 65.959 -1.172 -8.494 1.00 1.70 C ATOM 0 H LEU A 48 62.651 -3.317 -8.128 1.00 1.09 H new ATOM 0 HA LEU A 48 65.131 -3.164 -9.691 1.00 1.18 H new ATOM 0 HB2 LEU A 48 64.259 -3.642 -6.786 1.00 1.18 H new ATOM 0 HB3 LEU A 48 65.951 -3.622 -7.241 1.00 1.18 H new ATOM 0 HG LEU A 48 63.959 -1.350 -7.706 1.00 1.35 H new ATOM 0 HD11 LEU A 48 65.353 -0.152 -6.040 1.00 2.05 H new ATOM 0 HD12 LEU A 48 64.648 -1.629 -5.340 1.00 2.05 H new ATOM 0 HD13 LEU A 48 66.358 -1.607 -5.835 1.00 2.05 H new ATOM 0 HD21 LEU A 48 65.955 -0.082 -8.464 1.00 1.70 H new ATOM 0 HD22 LEU A 48 66.958 -1.538 -8.257 1.00 1.70 H new ATOM 0 HD23 LEU A 48 65.677 -1.508 -9.492 1.00 1.70 H new ATOM 757 N GLY A 49 64.100 -6.081 -8.663 1.00 1.56 N ATOM 758 CA GLY A 49 64.391 -7.535 -8.822 1.00 1.97 C ATOM 759 C GLY A 49 64.329 -8.234 -7.459 1.00 1.69 C ATOM 760 O GLY A 49 64.882 -9.300 -7.276 1.00 1.87 O ATOM 0 H GLY A 49 63.219 -5.862 -8.199 1.00 1.56 H new ATOM 0 HA2 GLY A 49 63.671 -7.986 -9.504 1.00 1.97 H new ATOM 0 HA3 GLY A 49 65.378 -7.671 -9.265 1.00 1.97 H new ATOM 764 N GLN A 50 63.661 -7.647 -6.503 1.00 1.38 N ATOM 765 CA GLN A 50 63.569 -8.289 -5.159 1.00 1.26 C ATOM 766 C GLN A 50 62.115 -8.665 -4.852 1.00 1.19 C ATOM 767 O GLN A 50 61.212 -8.353 -5.601 1.00 1.25 O ATOM 768 CB GLN A 50 64.069 -7.231 -4.176 1.00 1.39 C ATOM 769 CG GLN A 50 65.596 -7.160 -4.234 1.00 1.69 C ATOM 770 CD GLN A 50 66.185 -7.825 -2.989 1.00 2.12 C ATOM 771 OE1 GLN A 50 65.622 -8.766 -2.466 1.00 2.58 O ATOM 772 NE2 GLN A 50 67.301 -7.372 -2.490 1.00 2.76 N ATOM 0 H GLN A 50 63.176 -6.754 -6.593 1.00 1.38 H new ATOM 0 HA GLN A 50 64.154 -9.206 -5.099 1.00 1.26 H new ATOM 0 HB2 GLN A 50 63.640 -6.260 -4.422 1.00 1.39 H new ATOM 0 HB3 GLN A 50 63.744 -7.477 -3.165 1.00 1.39 H new ATOM 0 HG2 GLN A 50 65.960 -7.659 -5.132 1.00 1.69 H new ATOM 0 HG3 GLN A 50 65.920 -6.121 -4.292 1.00 1.69 H new ATOM 0 HE21 GLN A 50 67.773 -6.582 -2.930 1.00 2.76 H new ATOM 0 HE22 GLN A 50 67.702 -7.808 -1.660 1.00 2.76 H new ATOM 781 N ASN A 51 61.884 -9.333 -3.754 1.00 1.22 N ATOM 782 CA ASN A 51 60.489 -9.729 -3.402 1.00 1.29 C ATOM 783 C ASN A 51 60.316 -9.766 -1.881 1.00 1.25 C ATOM 784 O ASN A 51 60.028 -10.801 -1.313 1.00 1.41 O ATOM 785 CB ASN A 51 60.312 -11.127 -3.997 1.00 1.54 C ATOM 786 CG ASN A 51 59.411 -11.047 -5.230 1.00 1.88 C ATOM 787 OD1 ASN A 51 58.782 -10.037 -5.472 1.00 2.25 O ATOM 788 ND2 ASN A 51 59.320 -12.077 -6.026 1.00 2.57 N ATOM 0 H ASN A 51 62.599 -9.621 -3.086 1.00 1.22 H new ATOM 0 HA ASN A 51 59.751 -9.026 -3.787 1.00 1.29 H new ATOM 0 HB2 ASN A 51 61.282 -11.543 -4.269 1.00 1.54 H new ATOM 0 HB3 ASN A 51 59.874 -11.796 -3.256 1.00 1.54 H new ATOM 0 HD21 ASN A 51 58.721 -12.033 -6.850 1.00 2.57 H new ATOM 0 HD22 ASN A 51 59.848 -12.926 -5.824 1.00 2.57 H new ATOM 795 N PRO A 52 60.497 -8.626 -1.271 1.00 1.15 N ATOM 796 CA PRO A 52 60.361 -8.519 0.201 1.00 1.20 C ATOM 797 C PRO A 52 58.886 -8.565 0.609 1.00 1.33 C ATOM 798 O PRO A 52 57.999 -8.463 -0.214 1.00 1.45 O ATOM 799 CB PRO A 52 60.970 -7.156 0.518 1.00 1.19 C ATOM 800 CG PRO A 52 60.836 -6.363 -0.744 1.00 1.20 C ATOM 801 CD PRO A 52 60.845 -7.342 -1.891 1.00 1.14 C ATOM 0 HA PRO A 52 60.848 -9.334 0.736 1.00 1.20 H new ATOM 0 HB2 PRO A 52 60.447 -6.673 1.344 1.00 1.19 H new ATOM 0 HB3 PRO A 52 62.015 -7.251 0.814 1.00 1.19 H new ATOM 0 HG2 PRO A 52 59.912 -5.786 -0.739 1.00 1.20 H new ATOM 0 HG3 PRO A 52 61.656 -5.651 -0.840 1.00 1.20 H new ATOM 0 HD2 PRO A 52 60.124 -7.062 -2.659 1.00 1.14 H new ATOM 0 HD3 PRO A 52 61.823 -7.384 -2.371 1.00 1.14 H new ATOM 809 N THR A 53 58.622 -8.716 1.877 1.00 1.39 N ATOM 810 CA THR A 53 57.207 -8.768 2.346 1.00 1.58 C ATOM 811 C THR A 53 56.769 -7.383 2.835 1.00 1.47 C ATOM 812 O THR A 53 57.589 -6.507 3.022 1.00 1.27 O ATOM 813 CB THR A 53 57.218 -9.775 3.499 1.00 1.77 C ATOM 814 OG1 THR A 53 57.839 -9.187 4.632 1.00 1.69 O ATOM 815 CG2 THR A 53 57.996 -11.023 3.077 1.00 1.97 C ATOM 0 H THR A 53 59.325 -8.806 2.610 1.00 1.39 H new ATOM 0 HA THR A 53 56.511 -9.059 1.559 1.00 1.58 H new ATOM 0 HB THR A 53 56.195 -10.054 3.751 1.00 1.77 H new ATOM 0 HG1 THR A 53 57.865 -9.837 5.365 1.00 1.69 H new ATOM 0 HG21 THR A 53 58.005 -11.741 3.897 1.00 1.97 H new ATOM 0 HG22 THR A 53 57.518 -11.472 2.206 1.00 1.97 H new ATOM 0 HG23 THR A 53 59.020 -10.746 2.826 1.00 1.97 H new ATOM 823 N PRO A 54 55.485 -7.229 3.026 1.00 1.64 N ATOM 824 CA PRO A 54 54.940 -5.931 3.498 1.00 1.63 C ATOM 825 C PRO A 54 55.336 -5.687 4.956 1.00 1.55 C ATOM 826 O PRO A 54 55.384 -4.564 5.418 1.00 1.47 O ATOM 827 CB PRO A 54 53.428 -6.106 3.360 1.00 1.92 C ATOM 828 CG PRO A 54 53.206 -7.583 3.421 1.00 2.08 C ATOM 829 CD PRO A 54 54.430 -8.231 2.829 1.00 1.93 C ATOM 0 HA PRO A 54 55.315 -5.075 2.936 1.00 1.63 H new ATOM 0 HB2 PRO A 54 52.896 -5.593 4.161 1.00 1.92 H new ATOM 0 HB3 PRO A 54 53.066 -5.690 2.420 1.00 1.92 H new ATOM 0 HG2 PRO A 54 53.055 -7.909 4.450 1.00 2.08 H new ATOM 0 HG3 PRO A 54 52.312 -7.863 2.864 1.00 2.08 H new ATOM 0 HD2 PRO A 54 54.669 -9.168 3.331 1.00 1.93 H new ATOM 0 HD3 PRO A 54 54.290 -8.462 1.773 1.00 1.93 H new ATOM 837 N GLU A 55 55.625 -6.730 5.685 1.00 1.61 N ATOM 838 CA GLU A 55 56.021 -6.558 7.112 1.00 1.58 C ATOM 839 C GLU A 55 57.517 -6.247 7.215 1.00 1.42 C ATOM 840 O GLU A 55 57.936 -5.415 7.994 1.00 1.36 O ATOM 841 CB GLU A 55 55.706 -7.899 7.774 1.00 1.74 C ATOM 842 CG GLU A 55 54.198 -8.009 8.009 1.00 2.16 C ATOM 843 CD GLU A 55 53.934 -8.881 9.237 1.00 2.56 C ATOM 844 OE1 GLU A 55 54.213 -10.066 9.169 1.00 3.10 O ATOM 845 OE2 GLU A 55 53.456 -8.348 10.225 1.00 2.83 O ATOM 0 H GLU A 55 55.604 -7.695 5.354 1.00 1.61 H new ATOM 0 HA GLU A 55 55.493 -5.733 7.589 1.00 1.58 H new ATOM 0 HB2 GLU A 55 56.047 -8.718 7.141 1.00 1.74 H new ATOM 0 HB3 GLU A 55 56.240 -7.984 8.721 1.00 1.74 H new ATOM 0 HG2 GLU A 55 53.769 -7.018 8.155 1.00 2.16 H new ATOM 0 HG3 GLU A 55 53.713 -8.440 7.133 1.00 2.16 H new ATOM 852 N GLU A 56 58.325 -6.913 6.436 1.00 1.38 N ATOM 853 CA GLU A 56 59.793 -6.660 6.493 1.00 1.26 C ATOM 854 C GLU A 56 60.116 -5.262 5.959 1.00 1.14 C ATOM 855 O GLU A 56 61.078 -4.640 6.364 1.00 1.07 O ATOM 856 CB GLU A 56 60.411 -7.730 5.593 1.00 1.32 C ATOM 857 CG GLU A 56 60.847 -8.924 6.445 1.00 2.10 C ATOM 858 CD GLU A 56 60.178 -10.196 5.923 1.00 2.79 C ATOM 859 OE1 GLU A 56 59.056 -10.459 6.323 1.00 3.40 O ATOM 860 OE2 GLU A 56 60.800 -10.886 5.132 1.00 3.18 O ATOM 0 H GLU A 56 58.032 -7.621 5.763 1.00 1.38 H new ATOM 0 HA GLU A 56 60.179 -6.705 7.511 1.00 1.26 H new ATOM 0 HB2 GLU A 56 59.689 -8.050 4.842 1.00 1.32 H new ATOM 0 HB3 GLU A 56 61.267 -7.320 5.058 1.00 1.32 H new ATOM 0 HG2 GLU A 56 61.931 -9.031 6.412 1.00 2.10 H new ATOM 0 HG3 GLU A 56 60.575 -8.759 7.487 1.00 2.10 H new ATOM 867 N LEU A 57 59.322 -4.766 5.049 1.00 1.17 N ATOM 868 CA LEU A 57 59.587 -3.409 4.487 1.00 1.13 C ATOM 869 C LEU A 57 59.990 -2.441 5.604 1.00 1.06 C ATOM 870 O LEU A 57 61.116 -1.990 5.670 1.00 1.02 O ATOM 871 CB LEU A 57 58.266 -2.976 3.852 1.00 1.24 C ATOM 872 CG LEU A 57 58.519 -2.514 2.415 1.00 1.41 C ATOM 873 CD1 LEU A 57 58.741 -3.734 1.518 1.00 1.93 C ATOM 874 CD2 LEU A 57 57.309 -1.725 1.910 1.00 1.87 C ATOM 0 H LEU A 57 58.502 -5.240 4.670 1.00 1.17 H new ATOM 0 HA LEU A 57 60.403 -3.415 3.764 1.00 1.13 H new ATOM 0 HB2 LEU A 57 57.558 -3.804 3.860 1.00 1.24 H new ATOM 0 HB3 LEU A 57 57.819 -2.169 4.432 1.00 1.24 H new ATOM 0 HG LEU A 57 59.404 -1.878 2.390 1.00 1.41 H new ATOM 0 HD11 LEU A 57 58.921 -3.405 0.495 1.00 1.93 H new ATOM 0 HD12 LEU A 57 59.604 -4.296 1.876 1.00 1.93 H new ATOM 0 HD13 LEU A 57 57.857 -4.371 1.544 1.00 1.93 H new ATOM 0 HD21 LEU A 57 57.490 -1.396 0.887 1.00 1.87 H new ATOM 0 HD22 LEU A 57 56.424 -2.360 1.936 1.00 1.87 H new ATOM 0 HD23 LEU A 57 57.150 -0.855 2.547 1.00 1.87 H new ATOM 886 N GLN A 58 59.079 -2.116 6.480 1.00 1.09 N ATOM 887 CA GLN A 58 59.414 -1.175 7.589 1.00 1.08 C ATOM 888 C GLN A 58 60.327 -1.859 8.610 1.00 1.04 C ATOM 889 O GLN A 58 61.070 -1.214 9.324 1.00 1.05 O ATOM 890 CB GLN A 58 58.071 -0.819 8.228 1.00 1.15 C ATOM 891 CG GLN A 58 58.314 -0.006 9.502 1.00 1.39 C ATOM 892 CD GLN A 58 58.939 1.341 9.137 1.00 1.62 C ATOM 893 OE1 GLN A 58 58.857 1.775 8.005 1.00 2.20 O ATOM 894 NE2 GLN A 58 59.564 2.028 10.055 1.00 1.88 N ATOM 0 H GLN A 58 58.119 -2.460 6.477 1.00 1.09 H new ATOM 0 HA GLN A 58 59.944 -0.292 7.232 1.00 1.08 H new ATOM 0 HB2 GLN A 58 57.463 -0.246 7.528 1.00 1.15 H new ATOM 0 HB3 GLN A 58 57.516 -1.727 8.463 1.00 1.15 H new ATOM 0 HG2 GLN A 58 57.374 0.149 10.032 1.00 1.39 H new ATOM 0 HG3 GLN A 58 58.973 -0.554 10.175 1.00 1.39 H new ATOM 0 HE21 GLN A 58 59.633 1.664 11.005 1.00 1.88 H new ATOM 0 HE22 GLN A 58 59.983 2.928 9.822 1.00 1.88 H new ATOM 903 N GLU A 59 60.276 -3.160 8.689 1.00 1.07 N ATOM 904 CA GLU A 59 61.138 -3.883 9.667 1.00 1.09 C ATOM 905 C GLU A 59 62.617 -3.688 9.319 1.00 1.07 C ATOM 906 O GLU A 59 63.445 -3.476 10.182 1.00 1.08 O ATOM 907 CB GLU A 59 60.744 -5.354 9.532 1.00 1.17 C ATOM 908 CG GLU A 59 60.297 -5.893 10.892 1.00 1.28 C ATOM 909 CD GLU A 59 58.818 -6.276 10.828 1.00 1.84 C ATOM 910 OE1 GLU A 59 57.991 -5.394 10.981 1.00 2.48 O ATOM 911 OE2 GLU A 59 58.538 -7.447 10.627 1.00 2.18 O ATOM 0 H GLU A 59 59.675 -3.754 8.119 1.00 1.07 H new ATOM 0 HA GLU A 59 61.002 -3.517 10.685 1.00 1.09 H new ATOM 0 HB2 GLU A 59 59.939 -5.460 8.805 1.00 1.17 H new ATOM 0 HB3 GLU A 59 61.588 -5.934 9.159 1.00 1.17 H new ATOM 0 HG2 GLU A 59 60.897 -6.761 11.166 1.00 1.28 H new ATOM 0 HG3 GLU A 59 60.455 -5.140 11.664 1.00 1.28 H new ATOM 918 N MET A 60 62.954 -3.760 8.059 1.00 1.08 N ATOM 919 CA MET A 60 64.379 -3.579 7.659 1.00 1.09 C ATOM 920 C MET A 60 64.752 -2.093 7.679 1.00 1.10 C ATOM 921 O MET A 60 65.856 -1.724 8.028 1.00 1.47 O ATOM 922 CB MET A 60 64.463 -4.138 6.238 1.00 1.09 C ATOM 923 CG MET A 60 63.944 -5.577 6.225 1.00 1.42 C ATOM 924 SD MET A 60 63.952 -6.206 4.527 1.00 1.89 S ATOM 925 CE MET A 60 65.328 -7.366 4.719 1.00 1.71 C ATOM 0 H MET A 60 62.306 -3.936 7.291 1.00 1.08 H new ATOM 0 HA MET A 60 65.067 -4.084 8.337 1.00 1.09 H new ATOM 0 HB2 MET A 60 63.875 -3.522 5.558 1.00 1.09 H new ATOM 0 HB3 MET A 60 65.494 -4.109 5.884 1.00 1.09 H new ATOM 0 HG2 MET A 60 64.568 -6.206 6.860 1.00 1.42 H new ATOM 0 HG3 MET A 60 62.934 -5.614 6.633 1.00 1.42 H new ATOM 0 HE1 MET A 60 65.249 -8.152 3.968 1.00 1.71 H new ATOM 0 HE2 MET A 60 66.272 -6.835 4.592 1.00 1.71 H new ATOM 0 HE3 MET A 60 65.293 -7.810 5.714 1.00 1.71 H new ATOM 935 N ILE A 61 63.840 -1.237 7.306 1.00 0.91 N ATOM 936 CA ILE A 61 64.142 0.225 7.303 1.00 0.95 C ATOM 937 C ILE A 61 64.269 0.745 8.738 1.00 0.94 C ATOM 938 O ILE A 61 65.128 1.549 9.045 1.00 1.06 O ATOM 939 CB ILE A 61 62.946 0.874 6.607 1.00 1.03 C ATOM 940 CG1 ILE A 61 62.992 0.562 5.110 1.00 1.35 C ATOM 941 CG2 ILE A 61 62.996 2.389 6.814 1.00 1.55 C ATOM 942 CD1 ILE A 61 61.675 0.991 4.459 1.00 1.56 C ATOM 0 H ILE A 61 62.898 -1.486 7.003 1.00 0.91 H new ATOM 0 HA ILE A 61 65.082 0.449 6.799 1.00 0.95 H new ATOM 0 HB ILE A 61 62.023 0.479 7.031 1.00 1.03 H new ATOM 0 HG12 ILE A 61 63.827 1.085 4.644 1.00 1.35 H new ATOM 0 HG13 ILE A 61 63.156 -0.504 4.955 1.00 1.35 H new ATOM 0 HG21 ILE A 61 62.143 2.852 6.318 1.00 1.55 H new ATOM 0 HG22 ILE A 61 62.960 2.612 7.880 1.00 1.55 H new ATOM 0 HG23 ILE A 61 63.920 2.784 6.391 1.00 1.55 H new ATOM 0 HD11 ILE A 61 61.707 0.769 3.392 1.00 1.56 H new ATOM 0 HD12 ILE A 61 60.849 0.448 4.918 1.00 1.56 H new ATOM 0 HD13 ILE A 61 61.530 2.062 4.603 1.00 1.56 H new ATOM 954 N ASP A 62 63.417 0.295 9.618 1.00 1.09 N ATOM 955 CA ASP A 62 63.482 0.766 11.032 1.00 1.09 C ATOM 956 C ASP A 62 64.748 0.242 11.716 1.00 1.11 C ATOM 957 O ASP A 62 65.316 0.889 12.573 1.00 1.24 O ATOM 958 CB ASP A 62 62.235 0.184 11.697 1.00 1.22 C ATOM 959 CG ASP A 62 61.750 1.130 12.796 1.00 1.40 C ATOM 960 OD1 ASP A 62 62.577 1.835 13.351 1.00 1.87 O ATOM 961 OD2 ASP A 62 60.560 1.136 13.064 1.00 1.91 O ATOM 0 H ASP A 62 62.678 -0.379 9.419 1.00 1.09 H new ATOM 0 HA ASP A 62 63.516 1.853 11.101 1.00 1.09 H new ATOM 0 HB2 ASP A 62 61.449 0.039 10.955 1.00 1.22 H new ATOM 0 HB3 ASP A 62 62.459 -0.795 12.119 1.00 1.22 H new ATOM 966 N GLU A 63 65.191 -0.929 11.349 1.00 1.18 N ATOM 967 CA GLU A 63 66.417 -1.494 11.985 1.00 1.31 C ATOM 968 C GLU A 63 67.674 -0.874 11.369 1.00 1.18 C ATOM 969 O GLU A 63 68.738 -0.894 11.956 1.00 1.41 O ATOM 970 CB GLU A 63 66.359 -2.993 11.690 1.00 1.50 C ATOM 971 CG GLU A 63 65.818 -3.733 12.915 1.00 1.93 C ATOM 972 CD GLU A 63 66.983 -4.166 13.805 1.00 1.91 C ATOM 973 OE1 GLU A 63 68.042 -4.444 13.268 1.00 2.24 O ATOM 974 OE2 GLU A 63 66.796 -4.210 15.010 1.00 2.33 O ATOM 0 H GLU A 63 64.759 -1.519 10.638 1.00 1.18 H new ATOM 0 HA GLU A 63 66.457 -1.288 13.055 1.00 1.31 H new ATOM 0 HB2 GLU A 63 65.720 -3.180 10.827 1.00 1.50 H new ATOM 0 HB3 GLU A 63 67.352 -3.364 11.437 1.00 1.50 H new ATOM 0 HG2 GLU A 63 65.140 -3.087 13.473 1.00 1.93 H new ATOM 0 HG3 GLU A 63 65.242 -4.604 12.602 1.00 1.93 H new ATOM 981 N VAL A 64 67.565 -0.326 10.189 1.00 0.93 N ATOM 982 CA VAL A 64 68.760 0.290 9.543 1.00 0.92 C ATOM 983 C VAL A 64 68.722 1.814 9.687 1.00 0.95 C ATOM 984 O VAL A 64 69.711 2.491 9.486 1.00 1.37 O ATOM 985 CB VAL A 64 68.671 -0.120 8.073 1.00 0.91 C ATOM 986 CG1 VAL A 64 67.589 0.702 7.371 1.00 1.66 C ATOM 987 CG2 VAL A 64 70.019 0.131 7.395 1.00 1.51 C ATOM 0 H VAL A 64 66.703 -0.278 9.646 1.00 0.93 H new ATOM 0 HA VAL A 64 69.692 -0.041 10.001 1.00 0.92 H new ATOM 0 HB VAL A 64 68.418 -1.178 8.008 1.00 0.91 H new ATOM 0 HG11 VAL A 64 67.529 0.406 6.324 1.00 1.66 H new ATOM 0 HG12 VAL A 64 66.628 0.525 7.853 1.00 1.66 H new ATOM 0 HG13 VAL A 64 67.838 1.761 7.435 1.00 1.66 H new ATOM 0 HG21 VAL A 64 69.959 -0.160 6.346 1.00 1.51 H new ATOM 0 HG22 VAL A 64 70.269 1.190 7.464 1.00 1.51 H new ATOM 0 HG23 VAL A 64 70.791 -0.457 7.891 1.00 1.51 H new ATOM 997 N ASP A 65 67.588 2.361 10.034 1.00 0.96 N ATOM 998 CA ASP A 65 67.494 3.842 10.193 1.00 1.02 C ATOM 999 C ASP A 65 68.405 4.308 11.332 1.00 1.06 C ATOM 1000 O ASP A 65 68.036 4.270 12.489 1.00 1.22 O ATOM 1001 CB ASP A 65 66.028 4.114 10.534 1.00 1.24 C ATOM 1002 CG ASP A 65 65.640 5.511 10.045 1.00 1.68 C ATOM 1003 OD1 ASP A 65 66.470 6.150 9.418 1.00 2.50 O ATOM 1004 OD2 ASP A 65 64.521 5.919 10.306 1.00 1.96 O ATOM 0 H ASP A 65 66.725 1.849 10.214 1.00 0.96 H new ATOM 0 HA ASP A 65 67.808 4.374 9.295 1.00 1.02 H new ATOM 0 HB2 ASP A 65 65.390 3.364 10.067 1.00 1.24 H new ATOM 0 HB3 ASP A 65 65.874 4.038 11.610 1.00 1.24 H new ATOM 1009 N GLU A 66 69.593 4.746 11.015 1.00 1.15 N ATOM 1010 CA GLU A 66 70.524 5.212 12.082 1.00 1.37 C ATOM 1011 C GLU A 66 69.960 6.458 12.770 1.00 1.34 C ATOM 1012 O GLU A 66 70.380 6.828 13.848 1.00 1.62 O ATOM 1013 CB GLU A 66 71.826 5.546 11.353 1.00 1.74 C ATOM 1014 CG GLU A 66 71.520 6.436 10.148 1.00 1.95 C ATOM 1015 CD GLU A 66 72.754 7.276 9.809 1.00 2.73 C ATOM 1016 OE1 GLU A 66 73.227 7.976 10.688 1.00 3.12 O ATOM 1017 OE2 GLU A 66 73.203 7.203 8.678 1.00 3.39 O ATOM 0 H GLU A 66 69.959 4.801 10.064 1.00 1.15 H new ATOM 0 HA GLU A 66 70.672 4.461 12.858 1.00 1.37 H new ATOM 0 HB2 GLU A 66 72.514 6.054 12.029 1.00 1.74 H new ATOM 0 HB3 GLU A 66 72.318 4.630 11.027 1.00 1.74 H new ATOM 0 HG2 GLU A 66 71.237 5.823 9.292 1.00 1.95 H new ATOM 0 HG3 GLU A 66 70.673 7.086 10.368 1.00 1.95 H new ATOM 1024 N ASP A 67 69.010 7.105 12.155 1.00 1.42 N ATOM 1025 CA ASP A 67 68.419 8.326 12.774 1.00 1.67 C ATOM 1026 C ASP A 67 66.979 8.048 13.215 1.00 1.70 C ATOM 1027 O ASP A 67 66.385 8.815 13.946 1.00 2.12 O ATOM 1028 CB ASP A 67 68.450 9.384 11.671 1.00 2.50 C ATOM 1029 CG ASP A 67 67.872 8.794 10.384 1.00 3.17 C ATOM 1030 OD1 ASP A 67 66.775 8.266 10.440 1.00 3.45 O ATOM 1031 OD2 ASP A 67 68.539 8.879 9.366 1.00 3.83 O ATOM 0 H ASP A 67 68.617 6.842 11.251 1.00 1.42 H new ATOM 0 HA ASP A 67 68.966 8.648 13.660 1.00 1.67 H new ATOM 0 HB2 ASP A 67 67.874 10.258 11.974 1.00 2.50 H new ATOM 0 HB3 ASP A 67 69.473 9.720 11.503 1.00 2.50 H new ATOM 1036 N GLY A 68 66.415 6.956 12.776 1.00 1.77 N ATOM 1037 CA GLY A 68 65.015 6.629 13.170 1.00 2.43 C ATOM 1038 C GLY A 68 64.080 7.761 12.739 1.00 2.01 C ATOM 1039 O GLY A 68 63.191 8.155 13.467 1.00 2.65 O ATOM 0 H GLY A 68 66.863 6.276 12.162 1.00 1.77 H new ATOM 0 HA2 GLY A 68 64.706 5.692 12.706 1.00 2.43 H new ATOM 0 HA3 GLY A 68 64.955 6.485 14.249 1.00 2.43 H new ATOM 1043 N SER A 69 64.271 8.285 11.559 1.00 1.59 N ATOM 1044 CA SER A 69 63.391 9.391 11.081 1.00 1.99 C ATOM 1045 C SER A 69 62.098 8.820 10.492 1.00 1.42 C ATOM 1046 O SER A 69 61.034 9.389 10.636 1.00 1.97 O ATOM 1047 CB SER A 69 64.200 10.107 10.001 1.00 2.89 C ATOM 1048 OG SER A 69 64.930 9.147 9.249 1.00 3.53 O ATOM 0 H SER A 69 64.998 7.996 10.905 1.00 1.59 H new ATOM 0 HA SER A 69 63.104 10.066 11.887 1.00 1.99 H new ATOM 0 HB2 SER A 69 63.536 10.671 9.346 1.00 2.89 H new ATOM 0 HB3 SER A 69 64.882 10.825 10.457 1.00 2.89 H new ATOM 0 HG SER A 69 65.806 9.004 9.664 1.00 3.53 H new ATOM 1054 N GLY A 70 62.181 7.699 9.829 1.00 1.23 N ATOM 1055 CA GLY A 70 60.957 7.094 9.233 1.00 1.51 C ATOM 1056 C GLY A 70 61.114 7.008 7.713 1.00 1.28 C ATOM 1057 O GLY A 70 60.405 6.282 7.046 1.00 1.42 O ATOM 0 H GLY A 70 63.043 7.176 9.675 1.00 1.23 H new ATOM 0 HA2 GLY A 70 60.791 6.100 9.648 1.00 1.51 H new ATOM 0 HA3 GLY A 70 60.083 7.694 9.485 1.00 1.51 H new ATOM 1061 N THR A 71 62.040 7.745 7.160 1.00 1.12 N ATOM 1062 CA THR A 71 62.241 7.705 5.681 1.00 0.98 C ATOM 1063 C THR A 71 63.632 7.154 5.352 1.00 0.88 C ATOM 1064 O THR A 71 64.574 7.333 6.099 1.00 0.92 O ATOM 1065 CB THR A 71 62.115 9.161 5.228 1.00 1.11 C ATOM 1066 OG1 THR A 71 62.929 9.984 6.053 1.00 1.83 O ATOM 1067 CG2 THR A 71 60.656 9.607 5.339 1.00 1.34 C ATOM 0 H THR A 71 62.665 8.372 7.667 1.00 1.12 H new ATOM 0 HA THR A 71 61.520 7.059 5.180 1.00 0.98 H new ATOM 0 HB THR A 71 62.441 9.250 4.192 1.00 1.11 H new ATOM 0 HG1 THR A 71 62.851 10.917 5.763 1.00 1.83 H new ATOM 0 HG21 THR A 71 60.567 10.644 5.016 1.00 1.34 H new ATOM 0 HG22 THR A 71 60.033 8.975 4.706 1.00 1.34 H new ATOM 0 HG23 THR A 71 60.327 9.520 6.374 1.00 1.34 H new ATOM 1075 N VAL A 72 63.770 6.483 4.240 1.00 0.83 N ATOM 1076 CA VAL A 72 65.103 5.922 3.869 1.00 0.76 C ATOM 1077 C VAL A 72 65.879 6.916 3.004 1.00 0.68 C ATOM 1078 O VAL A 72 65.431 7.318 1.949 1.00 0.72 O ATOM 1079 CB VAL A 72 64.797 4.651 3.075 1.00 0.79 C ATOM 1080 CG1 VAL A 72 66.065 3.803 2.969 1.00 0.87 C ATOM 1081 CG2 VAL A 72 63.708 3.851 3.793 1.00 1.02 C ATOM 0 H VAL A 72 63.020 6.299 3.574 1.00 0.83 H new ATOM 0 HA VAL A 72 65.717 5.718 4.746 1.00 0.76 H new ATOM 0 HB VAL A 72 64.452 4.919 2.076 1.00 0.79 H new ATOM 0 HG11 VAL A 72 65.850 2.896 2.404 1.00 0.87 H new ATOM 0 HG12 VAL A 72 66.842 4.373 2.460 1.00 0.87 H new ATOM 0 HG13 VAL A 72 66.408 3.535 3.968 1.00 0.87 H new ATOM 0 HG21 VAL A 72 63.489 2.945 3.228 1.00 1.02 H new ATOM 0 HG22 VAL A 72 64.053 3.581 4.791 1.00 1.02 H new ATOM 0 HG23 VAL A 72 62.805 4.456 3.872 1.00 1.02 H new ATOM 1091 N ASP A 73 67.045 7.310 3.440 1.00 0.72 N ATOM 1092 CA ASP A 73 67.852 8.272 2.638 1.00 0.76 C ATOM 1093 C ASP A 73 68.779 7.510 1.687 1.00 0.83 C ATOM 1094 O ASP A 73 68.942 6.311 1.793 1.00 1.49 O ATOM 1095 CB ASP A 73 68.665 9.062 3.665 1.00 0.98 C ATOM 1096 CG ASP A 73 68.779 10.520 3.214 1.00 1.30 C ATOM 1097 OD1 ASP A 73 67.807 11.032 2.682 1.00 1.99 O ATOM 1098 OD2 ASP A 73 69.834 11.099 3.407 1.00 1.89 O ATOM 0 H ASP A 73 67.472 7.008 4.315 1.00 0.72 H new ATOM 0 HA ASP A 73 67.232 8.925 2.025 1.00 0.76 H new ATOM 0 HB2 ASP A 73 68.186 9.009 4.642 1.00 0.98 H new ATOM 0 HB3 ASP A 73 69.658 8.625 3.773 1.00 0.98 H new ATOM 1103 N PHE A 74 69.384 8.194 0.754 1.00 0.67 N ATOM 1104 CA PHE A 74 70.295 7.504 -0.204 1.00 0.64 C ATOM 1105 C PHE A 74 71.338 6.677 0.554 1.00 0.73 C ATOM 1106 O PHE A 74 71.634 5.555 0.196 1.00 0.87 O ATOM 1107 CB PHE A 74 70.973 8.629 -0.987 1.00 0.79 C ATOM 1108 CG PHE A 74 71.894 8.034 -2.025 1.00 0.86 C ATOM 1109 CD1 PHE A 74 71.510 6.885 -2.726 1.00 1.33 C ATOM 1110 CD2 PHE A 74 73.133 8.632 -2.286 1.00 1.68 C ATOM 1111 CE1 PHE A 74 72.365 6.333 -3.689 1.00 1.45 C ATOM 1112 CE2 PHE A 74 73.988 8.079 -3.248 1.00 1.78 C ATOM 1113 CZ PHE A 74 73.604 6.931 -3.949 1.00 1.20 C ATOM 0 H PHE A 74 69.287 9.200 0.614 1.00 0.67 H new ATOM 0 HA PHE A 74 69.759 6.816 -0.857 1.00 0.64 H new ATOM 0 HB2 PHE A 74 70.222 9.256 -1.468 1.00 0.79 H new ATOM 0 HB3 PHE A 74 71.537 9.270 -0.309 1.00 0.79 H new ATOM 0 HD1 PHE A 74 70.554 6.424 -2.525 1.00 1.33 H new ATOM 0 HD2 PHE A 74 73.429 9.519 -1.746 1.00 1.68 H new ATOM 0 HE1 PHE A 74 72.069 5.447 -4.230 1.00 1.45 H new ATOM 0 HE2 PHE A 74 74.944 8.539 -3.449 1.00 1.78 H new ATOM 0 HZ PHE A 74 74.263 6.506 -4.691 1.00 1.20 H new ATOM 1123 N ASP A 75 71.901 7.225 1.598 1.00 0.94 N ATOM 1124 CA ASP A 75 72.928 6.470 2.374 1.00 1.11 C ATOM 1125 C ASP A 75 72.289 5.281 3.094 1.00 0.90 C ATOM 1126 O ASP A 75 72.784 4.173 3.042 1.00 0.94 O ATOM 1127 CB ASP A 75 73.478 7.478 3.384 1.00 1.45 C ATOM 1128 CG ASP A 75 74.391 8.472 2.665 1.00 2.16 C ATOM 1129 OD1 ASP A 75 74.547 8.340 1.462 1.00 2.66 O ATOM 1130 OD2 ASP A 75 74.919 9.348 3.329 1.00 2.78 O ATOM 0 H ASP A 75 71.695 8.161 1.947 1.00 0.94 H new ATOM 0 HA ASP A 75 73.710 6.063 1.733 1.00 1.11 H new ATOM 0 HB2 ASP A 75 72.658 8.007 3.870 1.00 1.45 H new ATOM 0 HB3 ASP A 75 74.032 6.960 4.167 1.00 1.45 H new ATOM 1135 N GLU A 76 71.193 5.500 3.768 1.00 0.81 N ATOM 1136 CA GLU A 76 70.526 4.379 4.491 1.00 0.76 C ATOM 1137 C GLU A 76 69.877 3.419 3.490 1.00 0.62 C ATOM 1138 O GLU A 76 69.849 2.221 3.692 1.00 0.61 O ATOM 1139 CB GLU A 76 69.458 5.045 5.359 1.00 0.93 C ATOM 1140 CG GLU A 76 70.123 6.002 6.351 1.00 1.09 C ATOM 1141 CD GLU A 76 69.048 6.837 7.050 1.00 1.59 C ATOM 1142 OE1 GLU A 76 68.147 6.246 7.624 1.00 2.25 O ATOM 1143 OE2 GLU A 76 69.141 8.053 6.999 1.00 1.93 O ATOM 0 H GLU A 76 70.731 6.406 3.850 1.00 0.81 H new ATOM 0 HA GLU A 76 71.229 3.795 5.085 1.00 0.76 H new ATOM 0 HB2 GLU A 76 68.753 5.589 4.731 1.00 0.93 H new ATOM 0 HB3 GLU A 76 68.888 4.287 5.896 1.00 0.93 H new ATOM 0 HG2 GLU A 76 70.698 5.439 7.087 1.00 1.09 H new ATOM 0 HG3 GLU A 76 70.824 6.654 5.830 1.00 1.09 H new ATOM 1150 N PHE A 77 69.352 3.939 2.415 1.00 0.59 N ATOM 1151 CA PHE A 77 68.699 3.061 1.401 1.00 0.57 C ATOM 1152 C PHE A 77 69.612 1.885 1.042 1.00 0.59 C ATOM 1153 O PHE A 77 69.173 0.757 0.933 1.00 0.71 O ATOM 1154 CB PHE A 77 68.483 3.959 0.183 1.00 0.62 C ATOM 1155 CG PHE A 77 67.964 3.127 -0.964 1.00 0.72 C ATOM 1156 CD1 PHE A 77 66.859 2.288 -0.775 1.00 1.51 C ATOM 1157 CD2 PHE A 77 68.587 3.191 -2.215 1.00 1.42 C ATOM 1158 CE1 PHE A 77 66.377 1.514 -1.837 1.00 1.76 C ATOM 1159 CE2 PHE A 77 68.106 2.417 -3.277 1.00 1.60 C ATOM 1160 CZ PHE A 77 67.001 1.578 -3.088 1.00 1.37 C ATOM 0 H PHE A 77 69.347 4.935 2.194 1.00 0.59 H new ATOM 0 HA PHE A 77 67.766 2.634 1.769 1.00 0.57 H new ATOM 0 HB2 PHE A 77 67.774 4.752 0.422 1.00 0.62 H new ATOM 0 HB3 PHE A 77 69.419 4.442 -0.097 1.00 0.62 H new ATOM 0 HD1 PHE A 77 66.378 2.238 0.191 1.00 1.51 H new ATOM 0 HD2 PHE A 77 69.439 3.838 -2.361 1.00 1.42 H new ATOM 0 HE1 PHE A 77 65.524 0.868 -1.691 1.00 1.76 H new ATOM 0 HE2 PHE A 77 68.587 2.467 -4.243 1.00 1.60 H new ATOM 0 HZ PHE A 77 66.630 0.980 -3.908 1.00 1.37 H new ATOM 1170 N LEU A 78 70.877 2.140 0.846 1.00 0.57 N ATOM 1171 CA LEU A 78 71.815 1.037 0.484 1.00 0.62 C ATOM 1172 C LEU A 78 72.005 0.084 1.667 1.00 0.61 C ATOM 1173 O LEU A 78 71.902 -1.118 1.530 1.00 0.68 O ATOM 1174 CB LEU A 78 73.132 1.734 0.138 1.00 0.66 C ATOM 1175 CG LEU A 78 73.085 2.223 -1.311 1.00 0.73 C ATOM 1176 CD1 LEU A 78 73.979 3.454 -1.465 1.00 1.10 C ATOM 1177 CD2 LEU A 78 73.585 1.114 -2.239 1.00 1.34 C ATOM 0 H LEU A 78 71.302 3.064 0.921 1.00 0.57 H new ATOM 0 HA LEU A 78 71.441 0.436 -0.345 1.00 0.62 H new ATOM 0 HB2 LEU A 78 73.299 2.575 0.811 1.00 0.66 H new ATOM 0 HB3 LEU A 78 73.967 1.046 0.274 1.00 0.66 H new ATOM 0 HG LEU A 78 72.059 2.484 -1.572 1.00 0.73 H new ATOM 0 HD11 LEU A 78 73.945 3.802 -2.498 1.00 1.10 H new ATOM 0 HD12 LEU A 78 73.626 4.245 -0.804 1.00 1.10 H new ATOM 0 HD13 LEU A 78 75.005 3.194 -1.204 1.00 1.10 H new ATOM 0 HD21 LEU A 78 73.552 1.461 -3.272 1.00 1.34 H new ATOM 0 HD22 LEU A 78 74.610 0.854 -1.976 1.00 1.34 H new ATOM 0 HD23 LEU A 78 72.949 0.235 -2.131 1.00 1.34 H new ATOM 1189 N VAL A 79 72.284 0.609 2.828 1.00 0.64 N ATOM 1190 CA VAL A 79 72.482 -0.275 4.014 1.00 0.68 C ATOM 1191 C VAL A 79 71.352 -1.305 4.103 1.00 0.78 C ATOM 1192 O VAL A 79 71.524 -2.384 4.634 1.00 0.92 O ATOM 1193 CB VAL A 79 72.451 0.663 5.220 1.00 0.73 C ATOM 1194 CG1 VAL A 79 72.666 -0.146 6.499 1.00 1.15 C ATOM 1195 CG2 VAL A 79 73.564 1.705 5.084 1.00 0.91 C ATOM 0 H VAL A 79 72.383 1.608 3.008 1.00 0.64 H new ATOM 0 HA VAL A 79 73.416 -0.834 3.959 1.00 0.68 H new ATOM 0 HB VAL A 79 71.485 1.166 5.265 1.00 0.73 H new ATOM 0 HG11 VAL A 79 72.644 0.522 7.360 1.00 1.15 H new ATOM 0 HG12 VAL A 79 71.875 -0.890 6.596 1.00 1.15 H new ATOM 0 HG13 VAL A 79 73.632 -0.648 6.454 1.00 1.15 H new ATOM 0 HG21 VAL A 79 73.543 2.375 5.944 1.00 0.91 H new ATOM 0 HG22 VAL A 79 74.530 1.202 5.040 1.00 0.91 H new ATOM 0 HG23 VAL A 79 73.413 2.282 4.171 1.00 0.91 H new ATOM 1205 N MET A 80 70.198 -0.982 3.586 1.00 0.82 N ATOM 1206 CA MET A 80 69.063 -1.946 3.641 1.00 0.93 C ATOM 1207 C MET A 80 69.229 -3.019 2.561 1.00 0.92 C ATOM 1208 O MET A 80 68.933 -4.178 2.773 1.00 0.99 O ATOM 1209 CB MET A 80 67.812 -1.106 3.376 1.00 1.04 C ATOM 1210 CG MET A 80 66.764 -1.400 4.451 1.00 1.05 C ATOM 1211 SD MET A 80 65.408 -2.356 3.727 1.00 1.64 S ATOM 1212 CE MET A 80 65.056 -1.241 2.345 1.00 1.27 C ATOM 0 H MET A 80 69.992 -0.094 3.129 1.00 0.82 H new ATOM 0 HA MET A 80 69.008 -2.464 4.598 1.00 0.93 H new ATOM 0 HB2 MET A 80 68.065 -0.046 3.380 1.00 1.04 H new ATOM 0 HB3 MET A 80 67.410 -1.334 2.389 1.00 1.04 H new ATOM 0 HG2 MET A 80 67.216 -1.955 5.273 1.00 1.05 H new ATOM 0 HG3 MET A 80 66.384 -0.467 4.868 1.00 1.05 H new ATOM 0 HE1 MET A 80 63.987 -1.251 2.133 1.00 1.27 H new ATOM 0 HE2 MET A 80 65.365 -0.229 2.606 1.00 1.27 H new ATOM 0 HE3 MET A 80 65.604 -1.571 1.462 1.00 1.27 H new ATOM 1222 N MET A 81 69.703 -2.642 1.406 1.00 0.86 N ATOM 1223 CA MET A 81 69.892 -3.643 0.316 1.00 0.88 C ATOM 1224 C MET A 81 71.018 -4.612 0.683 1.00 0.90 C ATOM 1225 O MET A 81 70.859 -5.815 0.626 1.00 1.04 O ATOM 1226 CB MET A 81 70.273 -2.820 -0.915 1.00 0.86 C ATOM 1227 CG MET A 81 69.155 -2.905 -1.955 1.00 0.97 C ATOM 1228 SD MET A 81 69.744 -2.236 -3.530 1.00 1.31 S ATOM 1229 CE MET A 81 68.903 -0.638 -3.424 1.00 0.93 C ATOM 0 H MET A 81 69.968 -1.686 1.169 1.00 0.86 H new ATOM 0 HA MET A 81 68.998 -4.243 0.144 1.00 0.88 H new ATOM 0 HB2 MET A 81 70.442 -1.781 -0.632 1.00 0.86 H new ATOM 0 HB3 MET A 81 71.206 -3.191 -1.338 1.00 0.86 H new ATOM 0 HG2 MET A 81 68.840 -3.941 -2.083 1.00 0.97 H new ATOM 0 HG3 MET A 81 68.283 -2.347 -1.614 1.00 0.97 H new ATOM 0 HE1 MET A 81 69.317 0.041 -4.169 1.00 0.93 H new ATOM 0 HE2 MET A 81 67.838 -0.775 -3.609 1.00 0.93 H new ATOM 0 HE3 MET A 81 69.047 -0.216 -2.429 1.00 0.93 H new ATOM 1239 N VAL A 82 72.153 -4.094 1.063 1.00 0.81 N ATOM 1240 CA VAL A 82 73.292 -4.981 1.438 1.00 0.87 C ATOM 1241 C VAL A 82 72.835 -6.016 2.470 1.00 0.93 C ATOM 1242 O VAL A 82 73.420 -7.072 2.605 1.00 1.06 O ATOM 1243 CB VAL A 82 74.339 -4.038 2.038 1.00 0.86 C ATOM 1244 CG1 VAL A 82 73.661 -3.076 3.015 1.00 1.12 C ATOM 1245 CG2 VAL A 82 75.400 -4.851 2.784 1.00 1.38 C ATOM 0 H VAL A 82 72.342 -3.094 1.130 1.00 0.81 H new ATOM 0 HA VAL A 82 73.687 -5.539 0.589 1.00 0.87 H new ATOM 0 HB VAL A 82 74.813 -3.472 1.236 1.00 0.86 H new ATOM 0 HG11 VAL A 82 74.407 -2.405 3.442 1.00 1.12 H new ATOM 0 HG12 VAL A 82 72.907 -2.492 2.487 1.00 1.12 H new ATOM 0 HG13 VAL A 82 73.185 -3.644 3.814 1.00 1.12 H new ATOM 0 HG21 VAL A 82 76.143 -4.176 3.209 1.00 1.38 H new ATOM 0 HG22 VAL A 82 74.926 -5.420 3.584 1.00 1.38 H new ATOM 0 HG23 VAL A 82 75.887 -5.536 2.091 1.00 1.38 H new ATOM 1255 N ARG A 83 71.792 -5.722 3.196 1.00 0.92 N ATOM 1256 CA ARG A 83 71.296 -6.691 4.216 1.00 1.06 C ATOM 1257 C ARG A 83 70.475 -7.794 3.542 1.00 1.17 C ATOM 1258 O ARG A 83 70.620 -8.961 3.844 1.00 1.35 O ATOM 1259 CB ARG A 83 70.414 -5.865 5.152 1.00 1.12 C ATOM 1260 CG ARG A 83 71.267 -5.289 6.284 1.00 1.21 C ATOM 1261 CD ARG A 83 70.391 -4.428 7.197 1.00 1.42 C ATOM 1262 NE ARG A 83 70.956 -4.619 8.562 1.00 1.54 N ATOM 1263 CZ ARG A 83 70.159 -4.742 9.588 1.00 1.90 C ATOM 1264 NH1 ARG A 83 69.149 -5.566 9.532 1.00 1.93 N ATOM 1265 NH2 ARG A 83 70.370 -4.041 10.668 1.00 2.73 N ATOM 0 H ARG A 83 71.261 -4.854 3.128 1.00 0.92 H new ATOM 0 HA ARG A 83 72.110 -7.181 4.750 1.00 1.06 H new ATOM 0 HB2 ARG A 83 69.934 -5.058 4.598 1.00 1.12 H new ATOM 0 HB3 ARG A 83 69.619 -6.487 5.562 1.00 1.12 H new ATOM 0 HG2 ARG A 83 71.724 -6.096 6.856 1.00 1.21 H new ATOM 0 HG3 ARG A 83 72.080 -4.691 5.873 1.00 1.21 H new ATOM 0 HD2 ARG A 83 70.422 -3.380 6.900 1.00 1.42 H new ATOM 0 HD3 ARG A 83 69.348 -4.741 7.154 1.00 1.42 H new ATOM 0 HE ARG A 83 71.967 -4.654 8.695 1.00 1.54 H new ATOM 0 HH11 ARG A 83 68.983 -6.113 8.687 1.00 1.93 H new ATOM 0 HH12 ARG A 83 68.525 -5.663 10.333 1.00 1.93 H new ATOM 0 HH21 ARG A 83 71.159 -3.396 10.711 1.00 2.73 H new ATOM 0 HH22 ARG A 83 69.746 -4.138 11.469 1.00 2.73 H new ATOM 1279 N CYS A 84 69.614 -7.430 2.632 1.00 1.21 N ATOM 1280 CA CYS A 84 68.782 -8.457 1.941 1.00 1.46 C ATOM 1281 C CYS A 84 69.525 -9.011 0.721 1.00 1.52 C ATOM 1282 O CYS A 84 68.931 -9.593 -0.165 1.00 1.97 O ATOM 1283 CB CYS A 84 67.519 -7.713 1.507 1.00 1.72 C ATOM 1284 SG CYS A 84 66.168 -8.897 1.285 1.00 2.58 S ATOM 0 H CYS A 84 69.450 -6.467 2.337 1.00 1.21 H new ATOM 0 HA CYS A 84 68.556 -9.307 2.585 1.00 1.46 H new ATOM 0 HB2 CYS A 84 67.246 -6.970 2.256 1.00 1.72 H new ATOM 0 HB3 CYS A 84 67.702 -7.175 0.577 1.00 1.72 H new ATOM 0 HG CYS A 84 65.065 -8.388 1.747 1.00 2.58 H new ATOM 1290 N MET A 85 70.817 -8.839 0.669 1.00 1.31 N ATOM 1291 CA MET A 85 71.590 -9.360 -0.495 1.00 1.51 C ATOM 1292 C MET A 85 72.139 -10.754 -0.183 1.00 1.66 C ATOM 1293 O MET A 85 71.793 -11.726 -0.824 1.00 2.46 O ATOM 1294 CB MET A 85 72.731 -8.362 -0.692 1.00 1.47 C ATOM 1295 CG MET A 85 72.330 -7.333 -1.751 1.00 1.57 C ATOM 1296 SD MET A 85 73.779 -6.884 -2.736 1.00 1.89 S ATOM 1297 CE MET A 85 73.577 -5.089 -2.634 1.00 1.57 C ATOM 0 H MET A 85 71.371 -8.361 1.380 1.00 1.31 H new ATOM 0 HA MET A 85 70.976 -9.456 -1.390 1.00 1.51 H new ATOM 0 HB2 MET A 85 72.958 -7.862 0.249 1.00 1.47 H new ATOM 0 HB3 MET A 85 73.636 -8.884 -1.001 1.00 1.47 H new ATOM 0 HG2 MET A 85 71.552 -7.743 -2.395 1.00 1.57 H new ATOM 0 HG3 MET A 85 71.914 -6.447 -1.273 1.00 1.57 H new ATOM 0 HE1 MET A 85 74.339 -4.602 -3.243 1.00 1.57 H new ATOM 0 HE2 MET A 85 72.588 -4.813 -3.000 1.00 1.57 H new ATOM 0 HE3 MET A 85 73.682 -4.769 -1.597 1.00 1.57 H new