USER MOD reduce.3.24.130724 H: found=0, std=0, add=474, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 475 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 51 ASN : amide:sc= 1.7 K(o=1.7,f=-6.9!) USER MOD Set 1.2: A 54 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 18 SER OG : rot -61:sc= 1.01 USER MOD Set 2.2: A 46 SER OG : rot -145:sc= 2.18 USER MOD Set 2.3: A 47 HIS : +bothHN:sc= -2.86! C(o=2.3!,f=-7.7!) USER MOD Set 2.4: A 49 THR OG1 : rot -64:sc= 1.77 USER MOD Set 2.5: A 74 THR OG1 : rot 95:sc= 0.174! USER MOD Set 3.1: A 22 THR OG1 : rot 160:sc= 0.391 USER MOD Set 3.2: A 60 LYS NZ :NH3+ -168:sc= 1.62 (180deg=0.646) USER MOD Set 4.1: A 15 ASN : amide:sc= -0.358 K(o=-0.14,f=-1.2) USER MOD Set 4.2: A 68 LYS NZ :NH3+ 155:sc= 0.223 (180deg=-0.0155) USER MOD Single : A 19 LYS NZ :NH3+ -114:sc= 0.217 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.255 K(o=-0.26,f=-2.7!) USER MOD Single : A 27 LYS NZ :NH3+ 163:sc= -0.078 (180deg=-0.385) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0.0196 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= -1.74! C(o=-1.7!,f=-6.8!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 TYR OH : rot 180:sc= -1.14 USER MOD Single : A 50 TYR OH : rot 18:sc= 1.1 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 67 TYR OH : rot 29:sc= 0.393 USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 73 MET CE :methyl 160:sc= -0.0154 (180deg=-0.82) USER MOD Single : A 76 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 66 N ASN A 15 11.945 -1.673 3.087 1.00 0.68 N ATOM 67 CA ASN A 15 12.076 -1.484 1.648 1.00 0.59 C ATOM 68 C ASN A 15 11.450 -2.666 0.916 1.00 0.47 C ATOM 69 O ASN A 15 12.065 -3.290 0.050 1.00 0.46 O ATOM 70 CB ASN A 15 13.548 -1.300 1.234 1.00 0.71 C ATOM 71 CG ASN A 15 14.450 -2.471 1.595 1.00 1.48 C ATOM 72 OD1 ASN A 15 14.258 -3.144 2.606 1.00 2.06 O ATOM 73 ND2 ASN A 15 15.448 -2.723 0.761 1.00 2.23 N ATOM 0 HA ASN A 15 11.547 -0.572 1.371 1.00 0.59 H new ATOM 0 HB2 ASN A 15 13.593 -1.140 0.157 1.00 0.71 H new ATOM 0 HB3 ASN A 15 13.936 -0.398 1.707 1.00 0.71 H new ATOM 0 HD21 ASN A 15 16.087 -3.496 0.949 1.00 2.23 H new ATOM 0 HD22 ASN A 15 15.578 -2.144 -0.069 1.00 2.23 H new ATOM 80 N ILE A 16 10.213 -2.964 1.280 1.00 0.46 N ATOM 81 CA ILE A 16 9.506 -4.117 0.751 1.00 0.46 C ATOM 82 C ILE A 16 8.141 -3.687 0.228 1.00 0.47 C ATOM 83 O ILE A 16 7.212 -3.425 0.999 1.00 0.57 O ATOM 84 CB ILE A 16 9.330 -5.253 1.807 1.00 0.56 C ATOM 85 CG1 ILE A 16 10.650 -5.987 2.079 1.00 0.72 C ATOM 86 CG2 ILE A 16 8.280 -6.263 1.352 1.00 0.58 C ATOM 87 CD1 ILE A 16 11.645 -5.207 2.908 1.00 0.77 C ATOM 0 H ILE A 16 9.673 -2.415 1.949 1.00 0.46 H new ATOM 0 HA ILE A 16 10.112 -4.522 -0.059 1.00 0.46 H new ATOM 0 HB ILE A 16 9.000 -4.776 2.730 1.00 0.56 H new ATOM 0 HG12 ILE A 16 10.430 -6.926 2.587 1.00 0.72 H new ATOM 0 HG13 ILE A 16 11.112 -6.242 1.125 1.00 0.72 H new ATOM 0 HG21 ILE A 16 8.176 -7.044 2.105 1.00 0.58 H new ATOM 0 HG22 ILE A 16 7.323 -5.758 1.219 1.00 0.58 H new ATOM 0 HG23 ILE A 16 8.590 -6.709 0.407 1.00 0.58 H new ATOM 0 HD11 ILE A 16 12.547 -5.803 3.050 1.00 0.77 H new ATOM 0 HD12 ILE A 16 11.899 -4.280 2.394 1.00 0.77 H new ATOM 0 HD13 ILE A 16 11.207 -4.975 3.879 1.00 0.77 H new ATOM 99 N GLY A 17 8.039 -3.589 -1.085 1.00 0.41 N ATOM 100 CA GLY A 17 6.782 -3.242 -1.705 1.00 0.44 C ATOM 101 C GLY A 17 6.068 -4.477 -2.204 1.00 0.37 C ATOM 102 O GLY A 17 6.576 -5.589 -2.052 1.00 0.35 O ATOM 0 H GLY A 17 8.809 -3.745 -1.736 1.00 0.41 H new ATOM 0 HA2 GLY A 17 6.151 -2.717 -0.988 1.00 0.44 H new ATOM 0 HA3 GLY A 17 6.958 -2.558 -2.535 1.00 0.44 H new ATOM 106 N SER A 18 4.906 -4.303 -2.809 1.00 0.39 N ATOM 107 CA SER A 18 4.195 -5.430 -3.379 1.00 0.32 C ATOM 108 C SER A 18 3.669 -5.088 -4.767 1.00 0.37 C ATOM 109 O SER A 18 3.091 -4.027 -4.978 1.00 0.45 O ATOM 110 CB SER A 18 3.056 -5.886 -2.458 1.00 0.32 C ATOM 111 OG SER A 18 2.066 -4.883 -2.296 1.00 1.00 O ATOM 0 H SER A 18 4.440 -3.402 -2.917 1.00 0.39 H new ATOM 0 HA SER A 18 4.897 -6.258 -3.476 1.00 0.32 H new ATOM 0 HB2 SER A 18 2.597 -6.785 -2.868 1.00 0.32 H new ATOM 0 HB3 SER A 18 3.464 -6.153 -1.483 1.00 0.32 H new ATOM 0 HG SER A 18 2.468 -4.090 -1.884 1.00 1.00 H new ATOM 117 N LYS A 19 3.882 -5.995 -5.710 1.00 0.39 N ATOM 118 CA LYS A 19 3.442 -5.799 -7.088 1.00 0.49 C ATOM 119 C LYS A 19 1.989 -6.219 -7.279 1.00 0.38 C ATOM 120 O LYS A 19 1.548 -6.487 -8.396 1.00 0.41 O ATOM 121 CB LYS A 19 4.325 -6.585 -8.037 1.00 0.69 C ATOM 122 CG LYS A 19 5.586 -5.869 -8.449 1.00 0.96 C ATOM 123 CD LYS A 19 5.272 -4.651 -9.281 1.00 1.10 C ATOM 124 CE LYS A 19 6.507 -4.163 -10.006 1.00 1.75 C ATOM 125 NZ LYS A 19 7.535 -3.616 -9.080 1.00 2.49 N ATOM 0 H LYS A 19 4.360 -6.881 -5.546 1.00 0.39 H new ATOM 0 HA LYS A 19 3.521 -4.735 -7.309 1.00 0.49 H new ATOM 0 HB2 LYS A 19 4.595 -7.529 -7.565 1.00 0.69 H new ATOM 0 HB3 LYS A 19 3.751 -6.828 -8.931 1.00 0.69 H new ATOM 0 HG2 LYS A 19 6.146 -5.573 -7.562 1.00 0.96 H new ATOM 0 HG3 LYS A 19 6.224 -6.547 -9.017 1.00 0.96 H new ATOM 0 HD2 LYS A 19 4.491 -4.890 -10.003 1.00 1.10 H new ATOM 0 HD3 LYS A 19 4.883 -3.859 -8.642 1.00 1.10 H new ATOM 0 HE2 LYS A 19 6.938 -4.986 -10.576 1.00 1.75 H new ATOM 0 HE3 LYS A 19 6.222 -3.393 -10.723 1.00 1.75 H new ATOM 0 HZ1 LYS A 19 7.647 -2.596 -9.249 1.00 2.49 H new ATOM 0 HZ2 LYS A 19 7.235 -3.773 -8.097 1.00 2.49 H new ATOM 0 HZ3 LYS A 19 8.442 -4.096 -9.246 1.00 2.49 H new ATOM 139 N ALA A 20 1.260 -6.279 -6.182 1.00 0.31 N ATOM 140 CA ALA A 20 -0.150 -6.635 -6.215 1.00 0.26 C ATOM 141 C ALA A 20 -0.960 -5.547 -6.903 1.00 0.21 C ATOM 142 O ALA A 20 -0.609 -4.369 -6.843 1.00 0.27 O ATOM 143 CB ALA A 20 -0.667 -6.860 -4.805 1.00 0.23 C ATOM 0 H ALA A 20 1.622 -6.085 -5.248 1.00 0.31 H new ATOM 0 HA ALA A 20 -0.260 -7.559 -6.783 1.00 0.26 H new ATOM 0 HB1 ALA A 20 -1.723 -7.126 -4.843 1.00 0.23 H new ATOM 0 HB2 ALA A 20 -0.106 -7.669 -4.336 1.00 0.23 H new ATOM 0 HB3 ALA A 20 -0.543 -5.947 -4.222 1.00 0.23 H new ATOM 149 N GLN A 21 -2.033 -5.951 -7.560 1.00 0.24 N ATOM 150 CA GLN A 21 -2.894 -5.038 -8.266 1.00 0.25 C ATOM 151 C GLN A 21 -3.523 -4.019 -7.322 1.00 0.21 C ATOM 152 O GLN A 21 -4.253 -4.381 -6.393 1.00 0.23 O ATOM 153 CB GLN A 21 -3.986 -5.832 -8.968 1.00 0.33 C ATOM 154 CG GLN A 21 -4.652 -5.053 -10.074 1.00 1.08 C ATOM 155 CD GLN A 21 -5.744 -5.828 -10.784 1.00 1.45 C ATOM 156 OE1 GLN A 21 -6.727 -5.252 -11.249 1.00 1.96 O ATOM 157 NE2 GLN A 21 -5.584 -7.137 -10.878 1.00 1.95 N ATOM 0 H GLN A 21 -2.327 -6.926 -7.615 1.00 0.24 H new ATOM 0 HA GLN A 21 -2.296 -4.490 -8.994 1.00 0.25 H new ATOM 0 HB2 GLN A 21 -3.558 -6.746 -9.380 1.00 0.33 H new ATOM 0 HB3 GLN A 21 -4.737 -6.133 -8.238 1.00 0.33 H new ATOM 0 HG2 GLN A 21 -5.077 -4.139 -9.659 1.00 1.08 H new ATOM 0 HG3 GLN A 21 -3.898 -4.753 -10.802 1.00 1.08 H new ATOM 0 HE21 GLN A 21 -4.756 -7.579 -10.480 1.00 1.95 H new ATOM 0 HE22 GLN A 21 -6.289 -7.704 -11.348 1.00 1.95 H new ATOM 166 N THR A 22 -3.216 -2.751 -7.555 1.00 0.22 N ATOM 167 CA THR A 22 -3.854 -1.665 -6.837 1.00 0.22 C ATOM 168 C THR A 22 -5.335 -1.644 -7.206 1.00 0.24 C ATOM 169 O THR A 22 -5.691 -1.797 -8.376 1.00 0.29 O ATOM 170 CB THR A 22 -3.197 -0.319 -7.198 1.00 0.26 C ATOM 171 OG1 THR A 22 -1.812 -0.538 -7.505 1.00 0.57 O ATOM 172 CG2 THR A 22 -3.285 0.678 -6.053 1.00 0.28 C ATOM 0 H THR A 22 -2.524 -2.451 -8.241 1.00 0.22 H new ATOM 0 HA THR A 22 -3.739 -1.818 -5.764 1.00 0.22 H new ATOM 0 HB THR A 22 -3.730 0.092 -8.055 1.00 0.26 H new ATOM 0 HG1 THR A 22 -1.470 0.215 -8.031 1.00 0.57 H new ATOM 0 HG21 THR A 22 -2.810 1.614 -6.348 1.00 0.28 H new ATOM 0 HG22 THR A 22 -4.332 0.863 -5.811 1.00 0.28 H new ATOM 0 HG23 THR A 22 -2.776 0.273 -5.178 1.00 0.28 H new ATOM 180 N ILE A 23 -6.191 -1.465 -6.214 1.00 0.23 N ATOM 181 CA ILE A 23 -7.631 -1.636 -6.401 1.00 0.28 C ATOM 182 C ILE A 23 -8.239 -0.482 -7.186 1.00 0.36 C ATOM 183 O ILE A 23 -9.437 -0.467 -7.459 1.00 0.43 O ATOM 184 CB ILE A 23 -8.343 -1.769 -5.050 1.00 0.28 C ATOM 185 CG1 ILE A 23 -7.420 -2.482 -4.087 1.00 0.22 C ATOM 186 CG2 ILE A 23 -9.651 -2.536 -5.185 1.00 0.34 C ATOM 187 CD1 ILE A 23 -8.085 -2.879 -2.806 1.00 0.26 C ATOM 0 H ILE A 23 -5.918 -1.201 -5.267 1.00 0.23 H new ATOM 0 HA ILE A 23 -7.772 -2.552 -6.975 1.00 0.28 H new ATOM 0 HB ILE A 23 -8.584 -0.774 -4.677 1.00 0.28 H new ATOM 0 HG12 ILE A 23 -7.021 -3.373 -4.571 1.00 0.22 H new ATOM 0 HG13 ILE A 23 -6.572 -1.835 -3.862 1.00 0.22 H new ATOM 0 HG21 ILE A 23 -10.130 -2.612 -4.209 1.00 0.34 H new ATOM 0 HG22 ILE A 23 -10.312 -2.010 -5.874 1.00 0.34 H new ATOM 0 HG23 ILE A 23 -9.449 -3.536 -5.569 1.00 0.34 H new ATOM 0 HD11 ILE A 23 -7.364 -3.385 -2.164 1.00 0.26 H new ATOM 0 HD12 ILE A 23 -8.460 -1.989 -2.300 1.00 0.26 H new ATOM 0 HD13 ILE A 23 -8.915 -3.552 -3.020 1.00 0.26 H new ATOM 199 N GLY A 24 -7.414 0.487 -7.546 1.00 0.38 N ATOM 200 CA GLY A 24 -7.906 1.587 -8.346 1.00 0.45 C ATOM 201 C GLY A 24 -6.920 2.724 -8.468 1.00 0.31 C ATOM 202 O GLY A 24 -5.707 2.501 -8.504 1.00 0.34 O ATOM 0 H GLY A 24 -6.425 0.533 -7.303 1.00 0.38 H new ATOM 0 HA2 GLY A 24 -8.153 1.221 -9.342 1.00 0.45 H new ATOM 0 HA3 GLY A 24 -8.830 1.962 -7.906 1.00 0.45 H new ATOM 206 N GLU A 25 -7.458 3.939 -8.527 1.00 0.26 N ATOM 207 CA GLU A 25 -6.663 5.149 -8.710 1.00 0.29 C ATOM 208 C GLU A 25 -5.645 5.313 -7.590 1.00 0.25 C ATOM 209 O GLU A 25 -6.000 5.306 -6.409 1.00 0.32 O ATOM 210 CB GLU A 25 -7.577 6.374 -8.735 1.00 0.46 C ATOM 211 CG GLU A 25 -8.717 6.276 -9.733 1.00 1.30 C ATOM 212 CD GLU A 25 -9.653 7.463 -9.654 1.00 1.45 C ATOM 213 OE1 GLU A 25 -10.504 7.500 -8.739 1.00 2.04 O ATOM 214 OE2 GLU A 25 -9.541 8.373 -10.500 1.00 1.33 O ATOM 0 H GLU A 25 -8.460 4.112 -8.449 1.00 0.26 H new ATOM 0 HA GLU A 25 -6.131 5.059 -9.657 1.00 0.29 H new ATOM 0 HB2 GLU A 25 -7.992 6.524 -7.739 1.00 0.46 H new ATOM 0 HB3 GLU A 25 -6.979 7.255 -8.968 1.00 0.46 H new ATOM 0 HG2 GLU A 25 -8.309 6.204 -10.741 1.00 1.30 H new ATOM 0 HG3 GLU A 25 -9.279 5.360 -9.551 1.00 1.30 H new ATOM 221 N VAL A 26 -4.384 5.467 -7.965 1.00 0.23 N ATOM 222 CA VAL A 26 -3.331 5.684 -6.991 1.00 0.20 C ATOM 223 C VAL A 26 -3.307 7.141 -6.560 1.00 0.22 C ATOM 224 O VAL A 26 -2.794 8.012 -7.268 1.00 0.24 O ATOM 225 CB VAL A 26 -1.946 5.292 -7.537 1.00 0.21 C ATOM 226 CG1 VAL A 26 -0.881 5.454 -6.459 1.00 0.19 C ATOM 227 CG2 VAL A 26 -1.972 3.866 -8.062 1.00 0.26 C ATOM 0 H VAL A 26 -4.068 5.445 -8.935 1.00 0.23 H new ATOM 0 HA VAL A 26 -3.549 5.045 -6.135 1.00 0.20 H new ATOM 0 HB VAL A 26 -1.695 5.957 -8.363 1.00 0.21 H new ATOM 0 HG11 VAL A 26 0.091 5.172 -6.863 1.00 0.19 H new ATOM 0 HG12 VAL A 26 -0.851 6.493 -6.131 1.00 0.19 H new ATOM 0 HG13 VAL A 26 -1.121 4.813 -5.611 1.00 0.19 H new ATOM 0 HG21 VAL A 26 -0.987 3.601 -8.445 1.00 0.26 H new ATOM 0 HG22 VAL A 26 -2.242 3.186 -7.254 1.00 0.26 H new ATOM 0 HG23 VAL A 26 -2.706 3.787 -8.864 1.00 0.26 H new ATOM 237 N LYS A 27 -3.884 7.400 -5.405 1.00 0.28 N ATOM 238 CA LYS A 27 -3.885 8.732 -4.836 1.00 0.33 C ATOM 239 C LYS A 27 -2.807 8.826 -3.776 1.00 0.26 C ATOM 240 O LYS A 27 -2.499 7.840 -3.105 1.00 0.31 O ATOM 241 CB LYS A 27 -5.253 9.059 -4.236 1.00 0.48 C ATOM 242 CG LYS A 27 -6.372 9.123 -5.263 1.00 1.03 C ATOM 243 CD LYS A 27 -6.086 10.163 -6.334 1.00 1.43 C ATOM 244 CE LYS A 27 -7.260 10.337 -7.282 1.00 2.04 C ATOM 245 NZ LYS A 27 -8.481 10.798 -6.573 1.00 2.50 N ATOM 0 H LYS A 27 -4.362 6.700 -4.838 1.00 0.28 H new ATOM 0 HA LYS A 27 -3.680 9.457 -5.624 1.00 0.33 H new ATOM 0 HB2 LYS A 27 -5.501 8.306 -3.488 1.00 0.48 H new ATOM 0 HB3 LYS A 27 -5.193 10.016 -3.717 1.00 0.48 H new ATOM 0 HG2 LYS A 27 -6.497 8.145 -5.728 1.00 1.03 H new ATOM 0 HG3 LYS A 27 -7.312 9.361 -4.765 1.00 1.03 H new ATOM 0 HD2 LYS A 27 -5.857 11.118 -5.861 1.00 1.43 H new ATOM 0 HD3 LYS A 27 -5.203 9.868 -6.900 1.00 1.43 H new ATOM 0 HE2 LYS A 27 -6.997 11.057 -8.057 1.00 2.04 H new ATOM 0 HE3 LYS A 27 -7.466 9.391 -7.782 1.00 2.04 H new ATOM 0 HZ1 LYS A 27 -9.161 11.177 -7.263 1.00 2.50 H new ATOM 0 HZ2 LYS A 27 -8.911 9.998 -6.067 1.00 2.50 H new ATOM 0 HZ3 LYS A 27 -8.227 11.542 -5.892 1.00 2.50 H new ATOM 259 N ARG A 28 -2.219 9.999 -3.635 1.00 0.26 N ATOM 260 CA ARG A 28 -1.145 10.181 -2.680 1.00 0.23 C ATOM 261 C ARG A 28 -1.702 10.341 -1.274 1.00 0.21 C ATOM 262 O ARG A 28 -2.821 10.823 -1.085 1.00 0.29 O ATOM 263 CB ARG A 28 -0.271 11.379 -3.058 1.00 0.31 C ATOM 264 CG ARG A 28 -0.994 12.713 -3.036 1.00 1.25 C ATOM 265 CD ARG A 28 -0.058 13.836 -3.434 1.00 1.23 C ATOM 266 NE ARG A 28 1.077 13.955 -2.518 1.00 1.92 N ATOM 267 CZ ARG A 28 2.163 14.685 -2.771 1.00 2.19 C ATOM 268 NH1 ARG A 28 2.258 15.371 -3.904 1.00 1.66 N ATOM 269 NH2 ARG A 28 3.153 14.727 -1.891 1.00 3.25 N ATOM 0 H ARG A 28 -2.465 10.834 -4.166 1.00 0.26 H new ATOM 0 HA ARG A 28 -0.518 9.290 -2.701 1.00 0.23 H new ATOM 0 HB2 ARG A 28 0.575 11.427 -2.373 1.00 0.31 H new ATOM 0 HB3 ARG A 28 0.136 11.216 -4.056 1.00 0.31 H new ATOM 0 HG2 ARG A 28 -1.844 12.683 -3.717 1.00 1.25 H new ATOM 0 HG3 ARG A 28 -1.391 12.900 -2.039 1.00 1.25 H new ATOM 0 HD2 ARG A 28 0.309 13.661 -4.445 1.00 1.23 H new ATOM 0 HD3 ARG A 28 -0.608 14.777 -3.453 1.00 1.23 H new ATOM 0 HE ARG A 28 1.034 13.449 -1.633 1.00 1.92 H new ATOM 0 HH11 ARG A 28 1.498 15.340 -4.584 1.00 1.66 H new ATOM 0 HH12 ARG A 28 3.091 15.929 -4.094 1.00 1.66 H new ATOM 0 HH21 ARG A 28 3.084 14.201 -1.020 1.00 3.25 H new ATOM 0 HH22 ARG A 28 3.984 15.286 -2.085 1.00 3.25 H new ATOM 283 N ALA A 29 -0.920 9.925 -0.296 1.00 0.17 N ATOM 284 CA ALA A 29 -1.340 9.959 1.093 1.00 0.19 C ATOM 285 C ALA A 29 -0.337 10.746 1.923 1.00 0.24 C ATOM 286 O ALA A 29 0.870 10.675 1.688 1.00 0.33 O ATOM 287 CB ALA A 29 -1.485 8.539 1.621 1.00 0.16 C ATOM 0 H ALA A 29 0.020 9.556 -0.440 1.00 0.17 H new ATOM 0 HA ALA A 29 -2.307 10.457 1.166 1.00 0.19 H new ATOM 0 HB1 ALA A 29 -1.800 8.569 2.664 1.00 0.16 H new ATOM 0 HB2 ALA A 29 -2.231 8.006 1.032 1.00 0.16 H new ATOM 0 HB3 ALA A 29 -0.528 8.023 1.546 1.00 0.16 H new ATOM 293 N SER A 30 -0.853 11.502 2.889 1.00 0.30 N ATOM 294 CA SER A 30 -0.030 12.378 3.717 1.00 0.37 C ATOM 295 C SER A 30 0.965 11.590 4.566 1.00 0.29 C ATOM 296 O SER A 30 1.984 12.125 4.995 1.00 0.42 O ATOM 297 CB SER A 30 -0.925 13.224 4.619 1.00 0.53 C ATOM 298 OG SER A 30 -1.910 13.910 3.861 1.00 1.37 O ATOM 0 H SER A 30 -1.847 11.525 3.118 1.00 0.30 H new ATOM 0 HA SER A 30 0.543 13.024 3.051 1.00 0.37 H new ATOM 0 HB2 SER A 30 -1.409 12.586 5.358 1.00 0.53 H new ATOM 0 HB3 SER A 30 -0.318 13.943 5.168 1.00 0.53 H new ATOM 0 HG SER A 30 -2.472 14.444 4.461 1.00 1.37 H new ATOM 304 N SER A 31 0.661 10.324 4.800 1.00 0.19 N ATOM 305 CA SER A 31 1.530 9.455 5.575 1.00 0.19 C ATOM 306 C SER A 31 1.213 8.003 5.260 1.00 0.18 C ATOM 307 O SER A 31 0.265 7.726 4.517 1.00 0.21 O ATOM 308 CB SER A 31 1.345 9.718 7.071 1.00 0.25 C ATOM 309 OG SER A 31 -0.015 9.564 7.445 1.00 0.78 O ATOM 0 H SER A 31 -0.189 9.873 4.461 1.00 0.19 H new ATOM 0 HA SER A 31 2.567 9.663 5.310 1.00 0.19 H new ATOM 0 HB2 SER A 31 1.965 9.030 7.645 1.00 0.25 H new ATOM 0 HB3 SER A 31 1.681 10.726 7.312 1.00 0.25 H new ATOM 0 HG SER A 31 -0.112 9.735 8.405 1.00 0.78 H new ATOM 315 N LEU A 32 1.984 7.078 5.809 1.00 0.17 N ATOM 316 CA LEU A 32 1.694 5.669 5.614 1.00 0.18 C ATOM 317 C LEU A 32 0.392 5.308 6.324 1.00 0.18 C ATOM 318 O LEU A 32 -0.432 4.563 5.794 1.00 0.21 O ATOM 319 CB LEU A 32 2.837 4.787 6.119 1.00 0.20 C ATOM 320 CG LEU A 32 2.591 3.292 5.967 1.00 0.26 C ATOM 321 CD1 LEU A 32 3.701 2.680 5.144 1.00 0.81 C ATOM 322 CD2 LEU A 32 2.490 2.611 7.323 1.00 0.87 C ATOM 0 H LEU A 32 2.803 7.274 6.384 1.00 0.17 H new ATOM 0 HA LEU A 32 1.586 5.488 4.545 1.00 0.18 H new ATOM 0 HB2 LEU A 32 3.748 5.050 5.581 1.00 0.20 H new ATOM 0 HB3 LEU A 32 3.013 5.009 7.171 1.00 0.20 H new ATOM 0 HG LEU A 32 1.640 3.144 5.455 1.00 0.26 H new ATOM 0 HD11 LEU A 32 3.525 1.610 5.035 1.00 0.81 H new ATOM 0 HD12 LEU A 32 3.723 3.146 4.159 1.00 0.81 H new ATOM 0 HD13 LEU A 32 4.656 2.842 5.644 1.00 0.81 H new ATOM 0 HD21 LEU A 32 2.314 1.544 7.182 1.00 0.87 H new ATOM 0 HD22 LEU A 32 3.420 2.756 7.873 1.00 0.87 H new ATOM 0 HD23 LEU A 32 1.664 3.044 7.887 1.00 0.87 H new ATOM 334 N SER A 33 0.202 5.878 7.513 1.00 0.21 N ATOM 335 CA SER A 33 -1.009 5.654 8.294 1.00 0.24 C ATOM 336 C SER A 33 -2.241 6.144 7.536 1.00 0.20 C ATOM 337 O SER A 33 -3.323 5.569 7.651 1.00 0.20 O ATOM 338 CB SER A 33 -0.904 6.363 9.644 1.00 0.31 C ATOM 339 OG SER A 33 0.230 5.911 10.370 1.00 0.99 O ATOM 0 H SER A 33 0.877 6.501 7.957 1.00 0.21 H new ATOM 0 HA SER A 33 -1.115 4.582 8.464 1.00 0.24 H new ATOM 0 HB2 SER A 33 -0.835 7.440 9.489 1.00 0.31 H new ATOM 0 HB3 SER A 33 -1.808 6.182 10.225 1.00 0.31 H new ATOM 0 HG SER A 33 0.277 6.380 11.229 1.00 0.99 H new ATOM 345 N GLU A 34 -2.069 7.202 6.753 1.00 0.20 N ATOM 346 CA GLU A 34 -3.149 7.718 5.926 1.00 0.20 C ATOM 347 C GLU A 34 -3.525 6.702 4.850 1.00 0.18 C ATOM 348 O GLU A 34 -4.701 6.503 4.550 1.00 0.20 O ATOM 349 CB GLU A 34 -2.743 9.036 5.282 1.00 0.26 C ATOM 350 CG GLU A 34 -3.908 9.749 4.628 1.00 0.36 C ATOM 351 CD GLU A 34 -4.890 10.298 5.638 1.00 1.03 C ATOM 352 OE1 GLU A 34 -4.679 11.427 6.121 1.00 1.69 O ATOM 353 OE2 GLU A 34 -5.886 9.608 5.945 1.00 1.20 O ATOM 0 H GLU A 34 -1.193 7.718 6.674 1.00 0.20 H new ATOM 0 HA GLU A 34 -4.017 7.893 6.562 1.00 0.20 H new ATOM 0 HB2 GLU A 34 -2.303 9.685 6.039 1.00 0.26 H new ATOM 0 HB3 GLU A 34 -1.971 8.849 4.535 1.00 0.26 H new ATOM 0 HG2 GLU A 34 -3.531 10.565 4.012 1.00 0.36 H new ATOM 0 HG3 GLU A 34 -4.425 9.059 3.961 1.00 0.36 H new ATOM 360 N CYS A 35 -2.515 6.051 4.284 1.00 0.17 N ATOM 361 CA CYS A 35 -2.730 5.001 3.294 1.00 0.16 C ATOM 362 C CYS A 35 -3.375 3.787 3.963 1.00 0.16 C ATOM 363 O CYS A 35 -4.149 3.062 3.343 1.00 0.20 O ATOM 364 CB CYS A 35 -1.399 4.611 2.643 1.00 0.19 C ATOM 365 SG CYS A 35 -1.572 3.479 1.231 1.00 0.20 S ATOM 0 H CYS A 35 -1.534 6.233 4.495 1.00 0.17 H new ATOM 0 HA CYS A 35 -3.398 5.371 2.517 1.00 0.16 H new ATOM 0 HB2 CYS A 35 -0.890 5.516 2.310 1.00 0.19 H new ATOM 0 HB3 CYS A 35 -0.762 4.144 3.394 1.00 0.19 H new ATOM 370 N ARG A 36 -3.057 3.582 5.239 1.00 0.18 N ATOM 371 CA ARG A 36 -3.696 2.538 6.034 1.00 0.22 C ATOM 372 C ARG A 36 -5.196 2.794 6.122 1.00 0.25 C ATOM 373 O ARG A 36 -6.004 1.920 5.813 1.00 0.28 O ATOM 374 CB ARG A 36 -3.089 2.497 7.438 1.00 0.26 C ATOM 375 CG ARG A 36 -3.711 1.454 8.354 1.00 0.35 C ATOM 376 CD ARG A 36 -3.170 1.575 9.769 1.00 0.46 C ATOM 377 NE ARG A 36 -3.482 2.878 10.356 1.00 1.31 N ATOM 378 CZ ARG A 36 -2.813 3.427 11.368 1.00 1.67 C ATOM 379 NH1 ARG A 36 -1.799 2.782 11.932 1.00 1.32 N ATOM 380 NH2 ARG A 36 -3.166 4.622 11.818 1.00 2.77 N ATOM 0 H ARG A 36 -2.359 4.127 5.745 1.00 0.18 H new ATOM 0 HA ARG A 36 -3.528 1.576 5.550 1.00 0.22 H new ATOM 0 HB2 ARG A 36 -2.020 2.300 7.354 1.00 0.26 H new ATOM 0 HB3 ARG A 36 -3.197 3.479 7.898 1.00 0.26 H new ATOM 0 HG2 ARG A 36 -4.794 1.574 8.364 1.00 0.35 H new ATOM 0 HG3 ARG A 36 -3.505 0.456 7.967 1.00 0.35 H new ATOM 0 HD2 ARG A 36 -3.593 0.785 10.390 1.00 0.46 H new ATOM 0 HD3 ARG A 36 -2.090 1.429 9.760 1.00 0.46 H new ATOM 0 HE ARG A 36 -4.265 3.401 9.964 1.00 1.31 H new ATOM 0 HH11 ARG A 36 -1.528 1.860 11.590 1.00 1.32 H new ATOM 0 HH12 ARG A 36 -1.291 3.209 12.707 1.00 1.32 H new ATOM 0 HH21 ARG A 36 -3.948 5.118 11.389 1.00 2.77 H new ATOM 0 HH22 ARG A 36 -2.656 5.046 12.593 1.00 2.77 H new ATOM 394 N ALA A 37 -5.553 4.009 6.529 1.00 0.29 N ATOM 395 CA ALA A 37 -6.949 4.428 6.604 1.00 0.37 C ATOM 396 C ALA A 37 -7.610 4.323 5.240 1.00 0.37 C ATOM 397 O ALA A 37 -8.778 3.958 5.116 1.00 0.42 O ATOM 398 CB ALA A 37 -7.037 5.859 7.118 1.00 0.41 C ATOM 0 H ALA A 37 -4.887 4.727 6.815 1.00 0.29 H new ATOM 0 HA ALA A 37 -7.473 3.768 7.296 1.00 0.37 H new ATOM 0 HB1 ALA A 37 -8.082 6.163 7.171 1.00 0.41 H new ATOM 0 HB2 ALA A 37 -6.592 5.917 8.111 1.00 0.41 H new ATOM 0 HB3 ALA A 37 -6.500 6.523 6.440 1.00 0.41 H new ATOM 404 N ARG A 38 -6.838 4.637 4.219 1.00 0.33 N ATOM 405 CA ARG A 38 -7.304 4.597 2.851 1.00 0.36 C ATOM 406 C ARG A 38 -7.559 3.155 2.403 1.00 0.34 C ATOM 407 O ARG A 38 -8.494 2.887 1.657 1.00 0.42 O ATOM 408 CB ARG A 38 -6.275 5.279 1.978 1.00 0.39 C ATOM 409 CG ARG A 38 -6.863 5.968 0.778 1.00 0.73 C ATOM 410 CD ARG A 38 -6.576 5.175 -0.459 1.00 1.47 C ATOM 411 NE ARG A 38 -6.830 5.947 -1.675 1.00 1.91 N ATOM 412 CZ ARG A 38 -7.300 5.434 -2.813 1.00 2.93 C ATOM 413 NH1 ARG A 38 -7.745 4.184 -2.861 1.00 3.77 N ATOM 414 NH2 ARG A 38 -7.393 6.201 -3.889 1.00 3.34 N ATOM 0 H ARG A 38 -5.865 4.928 4.317 1.00 0.33 H new ATOM 0 HA ARG A 38 -8.255 5.123 2.764 1.00 0.36 H new ATOM 0 HB2 ARG A 38 -5.731 6.010 2.576 1.00 0.39 H new ATOM 0 HB3 ARG A 38 -5.549 4.539 1.642 1.00 0.39 H new ATOM 0 HG2 ARG A 38 -7.940 6.082 0.905 1.00 0.73 H new ATOM 0 HG3 ARG A 38 -6.445 6.970 0.683 1.00 0.73 H new ATOM 0 HD2 ARG A 38 -5.536 4.848 -0.447 1.00 1.47 H new ATOM 0 HD3 ARG A 38 -7.192 4.276 -0.465 1.00 1.47 H new ATOM 0 HE ARG A 38 -6.634 6.948 -1.651 1.00 1.91 H new ATOM 0 HH11 ARG A 38 -7.730 3.605 -2.022 1.00 3.77 H new ATOM 0 HH12 ARG A 38 -8.102 3.803 -3.737 1.00 3.77 H new ATOM 0 HH21 ARG A 38 -7.106 7.179 -3.845 1.00 3.34 H new ATOM 0 HH22 ARG A 38 -7.752 5.814 -4.762 1.00 3.34 H new ATOM 428 N CYS A 39 -6.734 2.229 2.887 1.00 0.28 N ATOM 429 CA CYS A 39 -6.928 0.804 2.617 1.00 0.31 C ATOM 430 C CYS A 39 -8.168 0.291 3.343 1.00 0.32 C ATOM 431 O CYS A 39 -8.795 -0.675 2.919 1.00 0.38 O ATOM 432 CB CYS A 39 -5.694 -0.001 3.050 1.00 0.36 C ATOM 433 SG CYS A 39 -5.869 -1.816 2.900 1.00 0.95 S ATOM 0 H CYS A 39 -5.923 2.439 3.469 1.00 0.28 H new ATOM 0 HA CYS A 39 -7.069 0.675 1.544 1.00 0.31 H new ATOM 0 HB2 CYS A 39 -4.841 0.318 2.451 1.00 0.36 H new ATOM 0 HB3 CYS A 39 -5.464 0.243 4.087 1.00 0.36 H new ATOM 438 N GLN A 40 -8.526 0.954 4.439 1.00 0.35 N ATOM 439 CA GLN A 40 -9.715 0.590 5.199 1.00 0.41 C ATOM 440 C GLN A 40 -10.970 0.909 4.400 1.00 0.39 C ATOM 441 O GLN A 40 -11.999 0.247 4.543 1.00 0.44 O ATOM 442 CB GLN A 40 -9.748 1.332 6.532 1.00 0.48 C ATOM 443 CG GLN A 40 -8.517 1.103 7.383 1.00 0.85 C ATOM 444 CD GLN A 40 -8.651 1.689 8.771 1.00 1.23 C ATOM 445 OE1 GLN A 40 -8.302 2.846 9.008 1.00 1.75 O ATOM 446 NE2 GLN A 40 -9.159 0.894 9.697 1.00 1.90 N ATOM 0 H GLN A 40 -8.009 1.746 4.820 1.00 0.35 H new ATOM 0 HA GLN A 40 -9.680 -0.482 5.395 1.00 0.41 H new ATOM 0 HB2 GLN A 40 -9.854 2.400 6.341 1.00 0.48 H new ATOM 0 HB3 GLN A 40 -10.630 1.019 7.091 1.00 0.48 H new ATOM 0 HG2 GLN A 40 -8.328 0.032 7.462 1.00 0.85 H new ATOM 0 HG3 GLN A 40 -7.651 1.544 6.889 1.00 0.85 H new ATOM 0 HE21 GLN A 40 -9.435 -0.058 9.456 1.00 1.90 H new ATOM 0 HE22 GLN A 40 -9.275 1.233 10.652 1.00 1.90 H new ATOM 455 N ALA A 41 -10.871 1.936 3.569 1.00 0.36 N ATOM 456 CA ALA A 41 -11.964 2.325 2.689 1.00 0.37 C ATOM 457 C ALA A 41 -12.224 1.240 1.650 1.00 0.32 C ATOM 458 O ALA A 41 -13.370 0.849 1.416 1.00 0.41 O ATOM 459 CB ALA A 41 -11.651 3.652 2.015 1.00 0.45 C ATOM 0 H ALA A 41 -10.038 2.519 3.485 1.00 0.36 H new ATOM 0 HA ALA A 41 -12.867 2.447 3.287 1.00 0.37 H new ATOM 0 HB1 ALA A 41 -12.476 3.931 1.360 1.00 0.45 H new ATOM 0 HB2 ALA A 41 -11.514 4.422 2.774 1.00 0.45 H new ATOM 0 HB3 ALA A 41 -10.738 3.555 1.427 1.00 0.45 H new ATOM 465 N GLU A 42 -11.157 0.758 1.025 1.00 0.37 N ATOM 466 CA GLU A 42 -11.253 -0.355 0.098 1.00 0.43 C ATOM 467 C GLU A 42 -11.506 -1.659 0.845 1.00 0.46 C ATOM 468 O GLU A 42 -10.614 -2.202 1.493 1.00 0.66 O ATOM 469 CB GLU A 42 -9.976 -0.479 -0.729 1.00 0.51 C ATOM 470 CG GLU A 42 -9.938 0.404 -1.965 1.00 0.37 C ATOM 471 CD GLU A 42 -10.162 1.871 -1.663 1.00 1.03 C ATOM 472 OE1 GLU A 42 -9.201 2.554 -1.258 1.00 1.47 O ATOM 473 OE2 GLU A 42 -11.304 2.347 -1.840 1.00 1.53 O ATOM 0 H GLU A 42 -10.213 1.124 1.146 1.00 0.37 H new ATOM 0 HA GLU A 42 -12.092 -0.161 -0.570 1.00 0.43 H new ATOM 0 HB2 GLU A 42 -9.123 -0.234 -0.096 1.00 0.51 H new ATOM 0 HB3 GLU A 42 -9.857 -1.518 -1.036 1.00 0.51 H new ATOM 0 HG2 GLU A 42 -8.973 0.285 -2.458 1.00 0.37 H new ATOM 0 HG3 GLU A 42 -10.699 0.065 -2.668 1.00 0.37 H new ATOM 480 N LYS A 43 -12.724 -2.165 0.734 1.00 0.49 N ATOM 481 CA LYS A 43 -13.100 -3.413 1.380 1.00 0.54 C ATOM 482 C LYS A 43 -12.258 -4.568 0.846 1.00 0.50 C ATOM 483 O LYS A 43 -11.936 -5.510 1.570 1.00 0.67 O ATOM 484 CB LYS A 43 -14.583 -3.698 1.139 1.00 0.66 C ATOM 485 CG LYS A 43 -15.075 -4.979 1.794 1.00 1.47 C ATOM 486 CD LYS A 43 -16.499 -5.309 1.378 1.00 2.04 C ATOM 487 CE LYS A 43 -17.468 -4.206 1.768 1.00 2.80 C ATOM 488 NZ LYS A 43 -18.865 -4.541 1.393 1.00 3.38 N ATOM 0 H LYS A 43 -13.474 -1.727 0.199 1.00 0.49 H new ATOM 0 HA LYS A 43 -12.921 -3.317 2.451 1.00 0.54 H new ATOM 0 HB2 LYS A 43 -15.170 -2.860 1.514 1.00 0.66 H new ATOM 0 HB3 LYS A 43 -14.762 -3.757 0.066 1.00 0.66 H new ATOM 0 HG2 LYS A 43 -14.416 -5.804 1.523 1.00 1.47 H new ATOM 0 HG3 LYS A 43 -15.027 -4.876 2.878 1.00 1.47 H new ATOM 0 HD2 LYS A 43 -16.537 -5.462 0.299 1.00 2.04 H new ATOM 0 HD3 LYS A 43 -16.807 -6.245 1.844 1.00 2.04 H new ATOM 0 HE2 LYS A 43 -17.411 -4.036 2.843 1.00 2.80 H new ATOM 0 HE3 LYS A 43 -17.174 -3.276 1.282 1.00 2.80 H new ATOM 0 HZ1 LYS A 43 -19.496 -3.764 1.675 1.00 3.38 H new ATOM 0 HZ2 LYS A 43 -18.925 -4.679 0.364 1.00 3.38 H new ATOM 0 HZ3 LYS A 43 -19.154 -5.415 1.877 1.00 3.38 H new ATOM 502 N GLU A 44 -11.885 -4.467 -0.422 1.00 0.38 N ATOM 503 CA GLU A 44 -11.152 -5.524 -1.103 1.00 0.40 C ATOM 504 C GLU A 44 -9.651 -5.433 -0.806 1.00 0.35 C ATOM 505 O GLU A 44 -8.871 -6.290 -1.221 1.00 0.37 O ATOM 506 CB GLU A 44 -11.412 -5.415 -2.609 1.00 0.53 C ATOM 507 CG GLU A 44 -11.137 -6.693 -3.382 1.00 0.98 C ATOM 508 CD GLU A 44 -11.675 -6.640 -4.797 1.00 1.37 C ATOM 509 OE1 GLU A 44 -11.349 -5.680 -5.526 1.00 1.87 O ATOM 510 OE2 GLU A 44 -12.434 -7.548 -5.187 1.00 1.96 O ATOM 0 H GLU A 44 -12.081 -3.654 -1.005 1.00 0.38 H new ATOM 0 HA GLU A 44 -11.498 -6.492 -0.740 1.00 0.40 H new ATOM 0 HB2 GLU A 44 -12.451 -5.124 -2.767 1.00 0.53 H new ATOM 0 HB3 GLU A 44 -10.792 -4.616 -3.017 1.00 0.53 H new ATOM 0 HG2 GLU A 44 -10.062 -6.872 -3.411 1.00 0.98 H new ATOM 0 HG3 GLU A 44 -11.586 -7.536 -2.857 1.00 0.98 H new ATOM 517 N CYS A 45 -9.258 -4.405 -0.066 1.00 0.32 N ATOM 518 CA CYS A 45 -7.848 -4.160 0.222 1.00 0.31 C ATOM 519 C CYS A 45 -7.368 -5.052 1.360 1.00 0.33 C ATOM 520 O CYS A 45 -7.832 -4.937 2.496 1.00 0.55 O ATOM 521 CB CYS A 45 -7.637 -2.678 0.573 1.00 0.38 C ATOM 522 SG CYS A 45 -5.909 -2.189 0.902 1.00 0.62 S ATOM 0 H CYS A 45 -9.896 -3.725 0.347 1.00 0.32 H new ATOM 0 HA CYS A 45 -7.262 -4.400 -0.665 1.00 0.31 H new ATOM 0 HB2 CYS A 45 -8.019 -2.070 -0.247 1.00 0.38 H new ATOM 0 HB3 CYS A 45 -8.237 -2.441 1.452 1.00 0.38 H new ATOM 527 N SER A 46 -6.450 -5.950 1.039 1.00 0.25 N ATOM 528 CA SER A 46 -5.887 -6.861 2.022 1.00 0.27 C ATOM 529 C SER A 46 -4.642 -6.249 2.649 1.00 0.26 C ATOM 530 O SER A 46 -4.265 -6.572 3.780 1.00 0.35 O ATOM 531 CB SER A 46 -5.531 -8.184 1.346 1.00 0.30 C ATOM 532 OG SER A 46 -4.654 -7.966 0.248 1.00 1.28 O ATOM 0 H SER A 46 -6.077 -6.067 0.097 1.00 0.25 H new ATOM 0 HA SER A 46 -6.623 -7.041 2.806 1.00 0.27 H new ATOM 0 HB2 SER A 46 -5.060 -8.852 2.067 1.00 0.30 H new ATOM 0 HB3 SER A 46 -6.439 -8.678 1.000 1.00 0.30 H new ATOM 0 HG SER A 46 -4.852 -8.612 -0.462 1.00 1.28 H new ATOM 538 N HIS A 47 -4.022 -5.350 1.899 1.00 0.21 N ATOM 539 CA HIS A 47 -2.765 -4.735 2.285 1.00 0.20 C ATOM 540 C HIS A 47 -2.527 -3.516 1.410 1.00 0.18 C ATOM 541 O HIS A 47 -3.126 -3.391 0.345 1.00 0.22 O ATOM 542 CB HIS A 47 -1.607 -5.727 2.101 1.00 0.22 C ATOM 543 CG HIS A 47 -1.302 -6.016 0.661 1.00 0.22 C ATOM 544 ND1 HIS A 47 -2.151 -6.718 -0.171 1.00 0.26 N ATOM 545 CD2 HIS A 47 -0.257 -5.637 -0.107 1.00 0.30 C ATOM 546 CE1 HIS A 47 -1.640 -6.751 -1.385 1.00 0.29 C ATOM 547 NE2 HIS A 47 -0.489 -6.102 -1.373 1.00 0.32 N ATOM 0 H HIS A 47 -4.381 -5.026 1.001 1.00 0.21 H new ATOM 0 HA HIS A 47 -2.814 -4.443 3.334 1.00 0.20 H new ATOM 0 HB2 HIS A 47 -0.714 -5.327 2.582 1.00 0.22 H new ATOM 0 HB3 HIS A 47 -1.852 -6.660 2.609 1.00 0.22 H new ATOM 0 HD1 HIS A 47 -3.034 -7.144 0.110 1.00 0.26 H new ATOM 0 HD2 HIS A 47 0.603 -5.071 0.218 1.00 0.30 H new ATOM 0 HE1 HIS A 47 -2.087 -7.228 -2.245 1.00 0.29 H new ATOM 0 HE2 HIS A 47 0.126 -5.969 -2.176 1.00 0.32 H new ATOM 556 N TYR A 48 -1.641 -2.644 1.825 1.00 0.15 N ATOM 557 CA TYR A 48 -1.356 -1.453 1.050 1.00 0.14 C ATOM 558 C TYR A 48 0.140 -1.229 0.931 1.00 0.13 C ATOM 559 O TYR A 48 0.897 -1.508 1.860 1.00 0.17 O ATOM 560 CB TYR A 48 -2.029 -0.234 1.684 1.00 0.16 C ATOM 561 CG TYR A 48 -1.666 -0.036 3.137 1.00 0.20 C ATOM 562 CD1 TYR A 48 -0.556 0.713 3.488 1.00 0.28 C ATOM 563 CD2 TYR A 48 -2.439 -0.583 4.153 1.00 0.26 C ATOM 564 CE1 TYR A 48 -0.224 0.917 4.806 1.00 0.36 C ATOM 565 CE2 TYR A 48 -2.110 -0.384 5.478 1.00 0.34 C ATOM 566 CZ TYR A 48 -0.997 0.286 5.810 1.00 0.40 C ATOM 567 OH TYR A 48 -0.675 0.577 7.120 1.00 0.47 O ATOM 0 H TYR A 48 -1.106 -2.732 2.689 1.00 0.15 H new ATOM 0 HA TYR A 48 -1.759 -1.594 0.047 1.00 0.14 H new ATOM 0 HB2 TYR A 48 -1.751 0.658 1.123 1.00 0.16 H new ATOM 0 HB3 TYR A 48 -3.110 -0.340 1.599 1.00 0.16 H new ATOM 0 HD1 TYR A 48 0.060 1.145 2.713 1.00 0.28 H new ATOM 0 HD2 TYR A 48 -3.309 -1.172 3.903 1.00 0.26 H new ATOM 0 HE1 TYR A 48 0.612 1.548 5.071 1.00 0.36 H new ATOM 0 HE2 TYR A 48 -2.754 -0.771 6.254 1.00 0.34 H new ATOM 0 HH TYR A 48 -1.274 0.087 7.721 1.00 0.47 H new ATOM 577 N THR A 49 0.561 -0.756 -0.224 1.00 0.13 N ATOM 578 CA THR A 49 1.933 -0.341 -0.424 1.00 0.13 C ATOM 579 C THR A 49 1.989 1.174 -0.495 1.00 0.12 C ATOM 580 O THR A 49 1.545 1.780 -1.465 1.00 0.18 O ATOM 581 CB THR A 49 2.547 -0.949 -1.705 1.00 0.15 C ATOM 582 OG1 THR A 49 2.708 -2.369 -1.544 1.00 0.17 O ATOM 583 CG2 THR A 49 3.894 -0.312 -2.034 1.00 0.16 C ATOM 0 H THR A 49 -0.034 -0.649 -1.045 1.00 0.13 H new ATOM 0 HA THR A 49 2.520 -0.705 0.419 1.00 0.13 H new ATOM 0 HB THR A 49 1.866 -0.748 -2.532 1.00 0.15 H new ATOM 0 HG1 THR A 49 3.358 -2.546 -0.832 1.00 0.17 H new ATOM 0 HG21 THR A 49 4.298 -0.763 -2.941 1.00 0.16 H new ATOM 0 HG22 THR A 49 3.762 0.759 -2.189 1.00 0.16 H new ATOM 0 HG23 THR A 49 4.586 -0.476 -1.208 1.00 0.16 H new ATOM 591 N TYR A 50 2.494 1.785 0.549 1.00 0.17 N ATOM 592 CA TYR A 50 2.642 3.216 0.566 1.00 0.16 C ATOM 593 C TYR A 50 4.027 3.580 0.074 1.00 0.14 C ATOM 594 O TYR A 50 5.023 3.373 0.771 1.00 0.16 O ATOM 595 CB TYR A 50 2.407 3.774 1.967 1.00 0.20 C ATOM 596 CG TYR A 50 2.633 5.265 2.063 1.00 0.19 C ATOM 597 CD1 TYR A 50 1.807 6.162 1.397 1.00 0.20 C ATOM 598 CD2 TYR A 50 3.670 5.777 2.831 1.00 0.20 C ATOM 599 CE1 TYR A 50 2.010 7.516 1.491 1.00 0.23 C ATOM 600 CE2 TYR A 50 3.877 7.136 2.930 1.00 0.23 C ATOM 601 CZ TYR A 50 3.049 8.006 2.221 1.00 0.25 C ATOM 602 OH TYR A 50 3.249 9.361 2.362 1.00 0.28 O ATOM 0 H TYR A 50 2.809 1.312 1.396 1.00 0.17 H new ATOM 0 HA TYR A 50 1.895 3.657 -0.094 1.00 0.16 H new ATOM 0 HB2 TYR A 50 1.386 3.548 2.274 1.00 0.20 H new ATOM 0 HB3 TYR A 50 3.070 3.267 2.668 1.00 0.20 H new ATOM 0 HD1 TYR A 50 0.992 5.788 0.796 1.00 0.20 H new ATOM 0 HD2 TYR A 50 4.325 5.100 3.359 1.00 0.20 H new ATOM 0 HE1 TYR A 50 1.342 8.196 0.983 1.00 0.23 H new ATOM 0 HE2 TYR A 50 4.672 7.523 3.550 1.00 0.23 H new ATOM 0 HH TYR A 50 2.426 9.839 2.129 1.00 0.28 H new ATOM 612 N ASN A 51 4.087 4.086 -1.141 1.00 0.16 N ATOM 613 CA ASN A 51 5.337 4.549 -1.693 1.00 0.20 C ATOM 614 C ASN A 51 5.656 5.902 -1.093 1.00 0.19 C ATOM 615 O ASN A 51 5.186 6.934 -1.563 1.00 0.22 O ATOM 616 CB ASN A 51 5.253 4.639 -3.217 1.00 0.27 C ATOM 617 CG ASN A 51 6.567 5.055 -3.849 1.00 0.34 C ATOM 618 OD1 ASN A 51 6.832 6.241 -4.034 1.00 0.44 O ATOM 619 ND2 ASN A 51 7.396 4.083 -4.187 1.00 0.62 N ATOM 0 H ASN A 51 3.284 4.186 -1.762 1.00 0.16 H new ATOM 0 HA ASN A 51 6.131 3.843 -1.450 1.00 0.20 H new ATOM 0 HB2 ASN A 51 4.951 3.672 -3.618 1.00 0.27 H new ATOM 0 HB3 ASN A 51 4.478 5.355 -3.493 1.00 0.27 H new ATOM 0 HD21 ASN A 51 8.293 4.305 -4.618 1.00 0.62 H new ATOM 0 HD22 ASN A 51 7.139 3.111 -4.017 1.00 0.62 H new ATOM 626 N VAL A 52 6.466 5.881 -0.051 1.00 0.18 N ATOM 627 CA VAL A 52 6.795 7.078 0.702 1.00 0.22 C ATOM 628 C VAL A 52 7.758 7.954 -0.099 1.00 0.31 C ATOM 629 O VAL A 52 8.002 9.113 0.238 1.00 0.44 O ATOM 630 CB VAL A 52 7.411 6.695 2.066 1.00 0.27 C ATOM 631 CG1 VAL A 52 8.812 6.141 1.898 1.00 0.91 C ATOM 632 CG2 VAL A 52 7.394 7.869 3.030 1.00 1.04 C ATOM 0 H VAL A 52 6.915 5.034 0.298 1.00 0.18 H new ATOM 0 HA VAL A 52 5.883 7.646 0.884 1.00 0.22 H new ATOM 0 HB VAL A 52 6.793 5.908 2.498 1.00 0.27 H new ATOM 0 HG11 VAL A 52 9.220 5.880 2.875 1.00 0.91 H new ATOM 0 HG12 VAL A 52 8.778 5.251 1.270 1.00 0.91 H new ATOM 0 HG13 VAL A 52 9.447 6.893 1.429 1.00 0.91 H new ATOM 0 HG21 VAL A 52 7.834 7.566 3.980 1.00 1.04 H new ATOM 0 HG22 VAL A 52 7.970 8.693 2.610 1.00 1.04 H new ATOM 0 HG23 VAL A 52 6.365 8.191 3.193 1.00 1.04 H new ATOM 642 N LYS A 53 8.274 7.385 -1.181 1.00 0.33 N ATOM 643 CA LYS A 53 9.200 8.076 -2.054 1.00 0.45 C ATOM 644 C LYS A 53 8.486 9.194 -2.811 1.00 0.44 C ATOM 645 O LYS A 53 8.941 10.337 -2.827 1.00 0.59 O ATOM 646 CB LYS A 53 9.805 7.079 -3.025 1.00 0.58 C ATOM 647 CG LYS A 53 11.167 7.474 -3.562 1.00 1.03 C ATOM 648 CD LYS A 53 12.197 7.584 -2.449 1.00 1.31 C ATOM 649 CE LYS A 53 13.587 7.855 -2.994 1.00 1.33 C ATOM 650 NZ LYS A 53 14.557 8.156 -1.910 1.00 1.68 N ATOM 0 H LYS A 53 8.059 6.432 -1.474 1.00 0.33 H new ATOM 0 HA LYS A 53 9.993 8.526 -1.457 1.00 0.45 H new ATOM 0 HB2 LYS A 53 9.890 6.113 -2.528 1.00 0.58 H new ATOM 0 HB3 LYS A 53 9.122 6.947 -3.864 1.00 0.58 H new ATOM 0 HG2 LYS A 53 11.498 6.737 -4.293 1.00 1.03 H new ATOM 0 HG3 LYS A 53 11.090 8.428 -4.083 1.00 1.03 H new ATOM 0 HD2 LYS A 53 11.911 8.385 -1.767 1.00 1.31 H new ATOM 0 HD3 LYS A 53 12.207 6.661 -1.870 1.00 1.31 H new ATOM 0 HE2 LYS A 53 13.931 6.989 -3.559 1.00 1.33 H new ATOM 0 HE3 LYS A 53 13.547 8.694 -3.689 1.00 1.33 H new ATOM 0 HZ1 LYS A 53 15.494 8.335 -2.323 1.00 1.68 H new ATOM 0 HZ2 LYS A 53 14.242 8.998 -1.387 1.00 1.68 H new ATOM 0 HZ3 LYS A 53 14.614 7.346 -1.260 1.00 1.68 H new ATOM 664 N SER A 54 7.365 8.856 -3.433 1.00 0.34 N ATOM 665 CA SER A 54 6.559 9.833 -4.152 1.00 0.36 C ATOM 666 C SER A 54 5.344 10.251 -3.323 1.00 0.33 C ATOM 667 O SER A 54 4.592 11.149 -3.707 1.00 0.43 O ATOM 668 CB SER A 54 6.103 9.243 -5.488 1.00 0.40 C ATOM 669 OG SER A 54 7.207 8.753 -6.231 1.00 0.94 O ATOM 0 H SER A 54 6.991 7.907 -3.454 1.00 0.34 H new ATOM 0 HA SER A 54 7.168 10.718 -4.336 1.00 0.36 H new ATOM 0 HB2 SER A 54 5.393 8.435 -5.309 1.00 0.40 H new ATOM 0 HB3 SER A 54 5.580 10.005 -6.066 1.00 0.40 H new ATOM 0 HG SER A 54 6.890 8.379 -7.080 1.00 0.94 H new ATOM 675 N GLY A 55 5.151 9.583 -2.191 1.00 0.26 N ATOM 676 CA GLY A 55 4.028 9.885 -1.322 1.00 0.24 C ATOM 677 C GLY A 55 2.744 9.226 -1.790 1.00 0.20 C ATOM 678 O GLY A 55 1.655 9.582 -1.344 1.00 0.27 O ATOM 0 H GLY A 55 5.757 8.833 -1.858 1.00 0.26 H new ATOM 0 HA2 GLY A 55 4.256 9.553 -0.309 1.00 0.24 H new ATOM 0 HA3 GLY A 55 3.885 10.965 -1.279 1.00 0.24 H new ATOM 682 N LEU A 56 2.878 8.247 -2.677 1.00 0.22 N ATOM 683 CA LEU A 56 1.727 7.593 -3.286 1.00 0.19 C ATOM 684 C LEU A 56 1.215 6.449 -2.422 1.00 0.15 C ATOM 685 O LEU A 56 1.994 5.729 -1.804 1.00 0.14 O ATOM 686 CB LEU A 56 2.092 7.068 -4.676 1.00 0.22 C ATOM 687 CG LEU A 56 2.425 8.145 -5.712 1.00 0.33 C ATOM 688 CD1 LEU A 56 2.921 7.508 -6.999 1.00 0.40 C ATOM 689 CD2 LEU A 56 1.209 9.019 -5.986 1.00 0.37 C ATOM 0 H LEU A 56 3.779 7.887 -2.992 1.00 0.22 H new ATOM 0 HA LEU A 56 0.933 8.334 -3.374 1.00 0.19 H new ATOM 0 HB2 LEU A 56 2.948 6.400 -4.581 1.00 0.22 H new ATOM 0 HB3 LEU A 56 1.261 6.470 -5.051 1.00 0.22 H new ATOM 0 HG LEU A 56 3.218 8.775 -5.309 1.00 0.33 H new ATOM 0 HD11 LEU A 56 3.153 8.287 -7.725 1.00 0.40 H new ATOM 0 HD12 LEU A 56 3.818 6.924 -6.794 1.00 0.40 H new ATOM 0 HD13 LEU A 56 2.148 6.855 -7.403 1.00 0.40 H new ATOM 0 HD21 LEU A 56 1.466 9.778 -6.725 1.00 0.37 H new ATOM 0 HD22 LEU A 56 0.396 8.402 -6.368 1.00 0.37 H new ATOM 0 HD23 LEU A 56 0.894 9.504 -5.062 1.00 0.37 H new ATOM 701 N CYS A 57 -0.097 6.284 -2.393 1.00 0.14 N ATOM 702 CA CYS A 57 -0.718 5.207 -1.640 1.00 0.13 C ATOM 703 C CYS A 57 -1.276 4.160 -2.591 1.00 0.11 C ATOM 704 O CYS A 57 -2.028 4.484 -3.511 1.00 0.13 O ATOM 705 CB CYS A 57 -1.840 5.751 -0.754 1.00 0.17 C ATOM 706 SG CYS A 57 -2.868 4.461 0.020 1.00 0.20 S ATOM 0 H CYS A 57 -0.756 6.886 -2.886 1.00 0.14 H new ATOM 0 HA CYS A 57 0.040 4.748 -1.005 1.00 0.13 H new ATOM 0 HB2 CYS A 57 -1.402 6.370 0.029 1.00 0.17 H new ATOM 0 HB3 CYS A 57 -2.479 6.399 -1.353 1.00 0.17 H new ATOM 711 N TYR A 58 -0.891 2.909 -2.387 1.00 0.11 N ATOM 712 CA TYR A 58 -1.395 1.820 -3.206 1.00 0.13 C ATOM 713 C TYR A 58 -2.193 0.834 -2.373 1.00 0.13 C ATOM 714 O TYR A 58 -1.634 -0.135 -1.858 1.00 0.12 O ATOM 715 CB TYR A 58 -0.255 1.056 -3.876 1.00 0.15 C ATOM 716 CG TYR A 58 0.592 1.878 -4.807 1.00 0.17 C ATOM 717 CD1 TYR A 58 1.704 2.560 -4.342 1.00 0.18 C ATOM 718 CD2 TYR A 58 0.283 1.964 -6.150 1.00 0.21 C ATOM 719 CE1 TYR A 58 2.486 3.308 -5.192 1.00 0.21 C ATOM 720 CE2 TYR A 58 1.057 2.705 -7.011 1.00 0.24 C ATOM 721 CZ TYR A 58 2.160 3.380 -6.529 1.00 0.24 C ATOM 722 OH TYR A 58 2.942 4.121 -7.385 1.00 0.28 O ATOM 0 H TYR A 58 -0.232 2.624 -1.662 1.00 0.11 H new ATOM 0 HA TYR A 58 -2.034 2.271 -3.965 1.00 0.13 H new ATOM 0 HB2 TYR A 58 0.386 0.634 -3.102 1.00 0.15 H new ATOM 0 HB3 TYR A 58 -0.675 0.219 -4.433 1.00 0.15 H new ATOM 0 HD1 TYR A 58 1.962 2.504 -3.295 1.00 0.18 H new ATOM 0 HD2 TYR A 58 -0.581 1.440 -6.530 1.00 0.21 H new ATOM 0 HE1 TYR A 58 3.349 3.835 -4.814 1.00 0.21 H new ATOM 0 HE2 TYR A 58 0.803 2.759 -8.059 1.00 0.24 H new ATOM 0 HH TYR A 58 2.576 4.067 -8.292 1.00 0.28 H new ATOM 732 N PRO A 59 -3.499 1.060 -2.213 1.00 0.15 N ATOM 733 CA PRO A 59 -4.383 0.057 -1.640 1.00 0.16 C ATOM 734 C PRO A 59 -4.439 -1.133 -2.577 1.00 0.15 C ATOM 735 O PRO A 59 -4.915 -1.014 -3.708 1.00 0.16 O ATOM 736 CB PRO A 59 -5.745 0.755 -1.560 1.00 0.20 C ATOM 737 CG PRO A 59 -5.447 2.204 -1.721 1.00 0.32 C ATOM 738 CD PRO A 59 -4.219 2.283 -2.574 1.00 0.20 C ATOM 0 HA PRO A 59 -4.060 -0.308 -0.665 1.00 0.16 H new ATOM 0 HB2 PRO A 59 -6.416 0.401 -2.343 1.00 0.20 H new ATOM 0 HB3 PRO A 59 -6.234 0.557 -0.607 1.00 0.20 H new ATOM 0 HG2 PRO A 59 -6.282 2.724 -2.191 1.00 0.32 H new ATOM 0 HG3 PRO A 59 -5.281 2.678 -0.753 1.00 0.32 H new ATOM 0 HD2 PRO A 59 -4.464 2.310 -3.636 1.00 0.20 H new ATOM 0 HD3 PRO A 59 -3.633 3.177 -2.359 1.00 0.20 H new ATOM 746 N LYS A 60 -3.918 -2.261 -2.141 1.00 0.14 N ATOM 747 CA LYS A 60 -3.789 -3.401 -3.026 1.00 0.14 C ATOM 748 C LYS A 60 -4.645 -4.569 -2.569 1.00 0.13 C ATOM 749 O LYS A 60 -4.755 -4.866 -1.377 1.00 0.14 O ATOM 750 CB LYS A 60 -2.323 -3.808 -3.163 1.00 0.16 C ATOM 751 CG LYS A 60 -1.485 -2.766 -3.887 1.00 0.20 C ATOM 752 CD LYS A 60 -0.037 -3.198 -4.022 1.00 0.29 C ATOM 753 CE LYS A 60 0.806 -2.142 -4.726 1.00 0.39 C ATOM 754 NZ LYS A 60 0.394 -1.933 -6.142 1.00 0.82 N ATOM 0 H LYS A 60 -3.580 -2.413 -1.191 1.00 0.14 H new ATOM 0 HA LYS A 60 -4.156 -3.104 -4.008 1.00 0.14 H new ATOM 0 HB2 LYS A 60 -1.904 -3.979 -2.171 1.00 0.16 H new ATOM 0 HB3 LYS A 60 -2.262 -4.754 -3.701 1.00 0.16 H new ATOM 0 HG2 LYS A 60 -1.904 -2.587 -4.877 1.00 0.20 H new ATOM 0 HG3 LYS A 60 -1.533 -1.821 -3.345 1.00 0.20 H new ATOM 0 HD2 LYS A 60 0.377 -3.394 -3.033 1.00 0.29 H new ATOM 0 HD3 LYS A 60 0.013 -4.133 -4.579 1.00 0.29 H new ATOM 0 HE2 LYS A 60 0.727 -1.199 -4.185 1.00 0.39 H new ATOM 0 HE3 LYS A 60 1.854 -2.440 -4.696 1.00 0.39 H new ATOM 0 HZ1 LYS A 60 1.114 -1.365 -6.633 1.00 0.82 H new ATOM 0 HZ2 LYS A 60 0.298 -2.854 -6.615 1.00 0.82 H new ATOM 0 HZ3 LYS A 60 -0.518 -1.434 -6.168 1.00 0.82 H new ATOM 768 N ARG A 61 -5.252 -5.218 -3.539 1.00 0.15 N ATOM 769 CA ARG A 61 -6.185 -6.292 -3.282 1.00 0.17 C ATOM 770 C ARG A 61 -5.561 -7.645 -3.594 1.00 0.17 C ATOM 771 O ARG A 61 -4.566 -7.732 -4.319 1.00 0.22 O ATOM 772 CB ARG A 61 -7.436 -6.084 -4.117 1.00 0.28 C ATOM 773 CG ARG A 61 -7.205 -6.184 -5.607 1.00 0.39 C ATOM 774 CD ARG A 61 -8.526 -6.202 -6.324 1.00 0.70 C ATOM 775 NE ARG A 61 -8.383 -6.157 -7.775 1.00 0.64 N ATOM 776 CZ ARG A 61 -9.380 -5.858 -8.606 1.00 1.22 C ATOM 777 NH1 ARG A 61 -10.592 -5.605 -8.128 1.00 2.00 N ATOM 778 NH2 ARG A 61 -9.168 -5.811 -9.916 1.00 1.20 N ATOM 0 H ARG A 61 -5.112 -5.015 -4.529 1.00 0.15 H new ATOM 0 HA ARG A 61 -6.447 -6.282 -2.224 1.00 0.17 H new ATOM 0 HB2 ARG A 61 -8.182 -6.823 -3.825 1.00 0.28 H new ATOM 0 HB3 ARG A 61 -7.853 -5.103 -3.890 1.00 0.28 H new ATOM 0 HG2 ARG A 61 -6.606 -5.340 -5.949 1.00 0.39 H new ATOM 0 HG3 ARG A 61 -6.643 -7.089 -5.838 1.00 0.39 H new ATOM 0 HD2 ARG A 61 -9.073 -7.103 -6.045 1.00 0.70 H new ATOM 0 HD3 ARG A 61 -9.124 -5.352 -5.996 1.00 0.70 H new ATOM 0 HE ARG A 61 -7.469 -6.366 -8.176 1.00 0.64 H new ATOM 0 HH11 ARG A 61 -10.761 -5.639 -7.123 1.00 2.00 H new ATOM 0 HH12 ARG A 61 -11.354 -5.376 -8.766 1.00 2.00 H new ATOM 0 HH21 ARG A 61 -8.239 -6.004 -10.290 1.00 1.20 H new ATOM 0 HH22 ARG A 61 -9.934 -5.582 -10.549 1.00 1.20 H new ATOM 792 N GLY A 62 -6.144 -8.687 -3.027 1.00 0.22 N ATOM 793 CA GLY A 62 -5.705 -10.040 -3.314 1.00 0.30 C ATOM 794 C GLY A 62 -4.449 -10.424 -2.559 1.00 0.29 C ATOM 795 O GLY A 62 -4.112 -9.811 -1.545 1.00 0.37 O ATOM 0 H GLY A 62 -6.920 -8.622 -2.368 1.00 0.22 H new ATOM 0 HA2 GLY A 62 -6.503 -10.737 -3.060 1.00 0.30 H new ATOM 0 HA3 GLY A 62 -5.524 -10.139 -4.384 1.00 0.30 H new ATOM 799 N LYS A 63 -3.758 -11.446 -3.048 1.00 0.39 N ATOM 800 CA LYS A 63 -2.512 -11.890 -2.441 1.00 0.48 C ATOM 801 C LYS A 63 -1.345 -11.168 -3.099 1.00 0.40 C ATOM 802 O LYS A 63 -1.294 -11.045 -4.324 1.00 0.49 O ATOM 803 CB LYS A 63 -2.342 -13.410 -2.563 1.00 0.71 C ATOM 804 CG LYS A 63 -3.277 -14.219 -1.669 1.00 1.73 C ATOM 805 CD LYS A 63 -4.734 -14.094 -2.089 1.00 2.07 C ATOM 806 CE LYS A 63 -5.656 -14.811 -1.116 1.00 2.93 C ATOM 807 NZ LYS A 63 -7.086 -14.680 -1.497 1.00 3.72 N ATOM 0 H LYS A 63 -4.042 -11.984 -3.867 1.00 0.39 H new ATOM 0 HA LYS A 63 -2.537 -11.648 -1.378 1.00 0.48 H new ATOM 0 HB2 LYS A 63 -2.508 -13.701 -3.600 1.00 0.71 H new ATOM 0 HB3 LYS A 63 -1.311 -13.669 -2.321 1.00 0.71 H new ATOM 0 HG2 LYS A 63 -2.983 -15.268 -1.696 1.00 1.73 H new ATOM 0 HG3 LYS A 63 -3.169 -13.884 -0.637 1.00 1.73 H new ATOM 0 HD2 LYS A 63 -5.009 -13.041 -2.144 1.00 2.07 H new ATOM 0 HD3 LYS A 63 -4.863 -14.510 -3.088 1.00 2.07 H new ATOM 0 HE2 LYS A 63 -5.388 -15.867 -1.075 1.00 2.93 H new ATOM 0 HE3 LYS A 63 -5.510 -14.406 -0.115 1.00 2.93 H new ATOM 0 HZ1 LYS A 63 -7.677 -15.184 -0.806 1.00 3.72 H new ATOM 0 HZ2 LYS A 63 -7.351 -13.674 -1.511 1.00 3.72 H new ATOM 0 HZ3 LYS A 63 -7.233 -15.090 -2.442 1.00 3.72 H new ATOM 821 N PRO A 64 -0.400 -10.672 -2.294 1.00 0.41 N ATOM 822 CA PRO A 64 0.666 -9.801 -2.766 1.00 0.38 C ATOM 823 C PRO A 64 1.924 -10.533 -3.215 1.00 0.35 C ATOM 824 O PRO A 64 2.104 -11.722 -2.964 1.00 0.44 O ATOM 825 CB PRO A 64 0.966 -8.986 -1.520 1.00 0.53 C ATOM 826 CG PRO A 64 0.817 -9.973 -0.418 1.00 0.62 C ATOM 827 CD PRO A 64 -0.292 -10.910 -0.842 1.00 0.59 C ATOM 0 HA PRO A 64 0.364 -9.238 -3.649 1.00 0.38 H new ATOM 0 HB2 PRO A 64 1.971 -8.564 -1.548 1.00 0.53 H new ATOM 0 HB3 PRO A 64 0.273 -8.152 -1.409 1.00 0.53 H new ATOM 0 HG2 PRO A 64 1.747 -10.518 -0.255 1.00 0.62 H new ATOM 0 HG3 PRO A 64 0.570 -9.476 0.520 1.00 0.62 H new ATOM 0 HD2 PRO A 64 -0.047 -11.949 -0.622 1.00 0.59 H new ATOM 0 HD3 PRO A 64 -1.226 -10.687 -0.327 1.00 0.59 H new ATOM 835 N GLN A 65 2.791 -9.783 -3.873 1.00 0.36 N ATOM 836 CA GLN A 65 4.111 -10.254 -4.256 1.00 0.32 C ATOM 837 C GLN A 65 5.119 -9.209 -3.823 1.00 0.31 C ATOM 838 O GLN A 65 5.050 -8.064 -4.264 1.00 0.41 O ATOM 839 CB GLN A 65 4.187 -10.456 -5.764 1.00 0.40 C ATOM 840 CG GLN A 65 3.092 -11.353 -6.301 1.00 0.38 C ATOM 841 CD GLN A 65 3.014 -11.346 -7.815 1.00 1.23 C ATOM 842 OE1 GLN A 65 3.668 -12.148 -8.487 1.00 1.79 O ATOM 843 NE2 GLN A 65 2.208 -10.453 -8.361 1.00 1.95 N ATOM 0 H GLN A 65 2.597 -8.823 -4.159 1.00 0.36 H new ATOM 0 HA GLN A 65 4.321 -11.211 -3.778 1.00 0.32 H new ATOM 0 HB2 GLN A 65 4.128 -9.486 -6.258 1.00 0.40 H new ATOM 0 HB3 GLN A 65 5.156 -10.885 -6.018 1.00 0.40 H new ATOM 0 HG2 GLN A 65 3.262 -12.373 -5.956 1.00 0.38 H new ATOM 0 HG3 GLN A 65 2.134 -11.034 -5.891 1.00 0.38 H new ATOM 0 HE21 GLN A 65 1.685 -9.808 -7.768 1.00 1.95 H new ATOM 0 HE22 GLN A 65 2.108 -10.408 -9.375 1.00 1.95 H new ATOM 852 N PHE A 66 6.043 -9.590 -2.969 1.00 0.32 N ATOM 853 CA PHE A 66 6.932 -8.617 -2.350 1.00 0.33 C ATOM 854 C PHE A 66 8.238 -8.473 -3.116 1.00 0.34 C ATOM 855 O PHE A 66 8.725 -9.421 -3.735 1.00 0.40 O ATOM 856 CB PHE A 66 7.216 -8.984 -0.893 1.00 0.40 C ATOM 857 CG PHE A 66 5.981 -9.102 -0.045 1.00 0.42 C ATOM 858 CD1 PHE A 66 5.302 -7.970 0.378 1.00 0.43 C ATOM 859 CD2 PHE A 66 5.498 -10.347 0.328 1.00 0.51 C ATOM 860 CE1 PHE A 66 4.165 -8.078 1.155 1.00 0.46 C ATOM 861 CE2 PHE A 66 4.362 -10.461 1.105 1.00 0.55 C ATOM 862 CZ PHE A 66 3.700 -9.318 1.530 1.00 0.50 C ATOM 0 H PHE A 66 6.202 -10.557 -2.686 1.00 0.32 H new ATOM 0 HA PHE A 66 6.419 -7.656 -2.378 1.00 0.33 H new ATOM 0 HB2 PHE A 66 7.756 -9.930 -0.865 1.00 0.40 H new ATOM 0 HB3 PHE A 66 7.872 -8.229 -0.459 1.00 0.40 H new ATOM 0 HD1 PHE A 66 5.666 -6.993 0.097 1.00 0.43 H new ATOM 0 HD2 PHE A 66 6.016 -11.238 0.007 1.00 0.51 H new ATOM 0 HE1 PHE A 66 3.640 -7.188 1.469 1.00 0.46 H new ATOM 0 HE2 PHE A 66 3.990 -11.437 1.381 1.00 0.55 H new ATOM 0 HZ PHE A 66 2.822 -9.401 2.153 1.00 0.50 H new ATOM 872 N TYR A 67 8.789 -7.269 -3.072 1.00 0.32 N ATOM 873 CA TYR A 67 10.055 -6.964 -3.717 1.00 0.34 C ATOM 874 C TYR A 67 10.877 -6.022 -2.843 1.00 0.32 C ATOM 875 O TYR A 67 10.357 -5.446 -1.886 1.00 0.42 O ATOM 876 CB TYR A 67 9.821 -6.349 -5.100 1.00 0.43 C ATOM 877 CG TYR A 67 8.886 -5.160 -5.109 1.00 0.47 C ATOM 878 CD1 TYR A 67 9.277 -3.933 -4.590 1.00 0.52 C ATOM 879 CD2 TYR A 67 7.612 -5.264 -5.647 1.00 0.53 C ATOM 880 CE1 TYR A 67 8.426 -2.850 -4.607 1.00 0.63 C ATOM 881 CE2 TYR A 67 6.755 -4.184 -5.670 1.00 0.61 C ATOM 882 CZ TYR A 67 7.167 -2.977 -5.148 1.00 0.65 C ATOM 883 OH TYR A 67 6.319 -1.893 -5.163 1.00 0.79 O ATOM 0 H TYR A 67 8.369 -6.476 -2.587 1.00 0.32 H new ATOM 0 HA TYR A 67 10.611 -7.892 -3.848 1.00 0.34 H new ATOM 0 HB2 TYR A 67 10.781 -6.043 -5.514 1.00 0.43 H new ATOM 0 HB3 TYR A 67 9.419 -7.116 -5.761 1.00 0.43 H new ATOM 0 HD1 TYR A 67 10.265 -3.826 -4.166 1.00 0.52 H new ATOM 0 HD2 TYR A 67 7.285 -6.209 -6.056 1.00 0.53 H new ATOM 0 HE1 TYR A 67 8.746 -1.904 -4.197 1.00 0.63 H new ATOM 0 HE2 TYR A 67 5.767 -4.283 -6.095 1.00 0.61 H new ATOM 0 HH TYR A 67 6.845 -1.067 -5.206 1.00 0.79 H new ATOM 893 N LYS A 68 12.148 -5.859 -3.181 1.00 0.39 N ATOM 894 CA LYS A 68 13.060 -5.049 -2.380 1.00 0.39 C ATOM 895 C LYS A 68 13.300 -3.687 -3.029 1.00 0.41 C ATOM 896 O LYS A 68 14.210 -3.529 -3.847 1.00 0.58 O ATOM 897 CB LYS A 68 14.394 -5.778 -2.204 1.00 0.50 C ATOM 898 CG LYS A 68 14.273 -7.113 -1.483 1.00 1.29 C ATOM 899 CD LYS A 68 14.993 -7.099 -0.141 1.00 1.36 C ATOM 900 CE LYS A 68 14.403 -6.064 0.807 1.00 0.92 C ATOM 901 NZ LYS A 68 15.058 -6.093 2.143 1.00 1.27 N ATOM 0 H LYS A 68 12.574 -6.278 -4.008 1.00 0.39 H new ATOM 0 HA LYS A 68 12.601 -4.890 -1.404 1.00 0.39 H new ATOM 0 HB2 LYS A 68 14.839 -5.944 -3.185 1.00 0.50 H new ATOM 0 HB3 LYS A 68 15.078 -5.136 -1.649 1.00 0.50 H new ATOM 0 HG2 LYS A 68 13.220 -7.348 -1.328 1.00 1.29 H new ATOM 0 HG3 LYS A 68 14.687 -7.903 -2.109 1.00 1.29 H new ATOM 0 HD2 LYS A 68 14.931 -8.087 0.315 1.00 1.36 H new ATOM 0 HD3 LYS A 68 16.051 -6.887 -0.298 1.00 1.36 H new ATOM 0 HE2 LYS A 68 14.511 -5.071 0.372 1.00 0.92 H new ATOM 0 HE3 LYS A 68 13.335 -6.246 0.923 1.00 0.92 H new ATOM 0 HZ1 LYS A 68 14.959 -5.163 2.598 1.00 1.27 H new ATOM 0 HZ2 LYS A 68 14.606 -6.818 2.736 1.00 1.27 H new ATOM 0 HZ3 LYS A 68 16.067 -6.318 2.030 1.00 1.27 H new ATOM 915 N TYR A 69 12.489 -2.707 -2.660 1.00 0.32 N ATOM 916 CA TYR A 69 12.627 -1.359 -3.192 1.00 0.42 C ATOM 917 C TYR A 69 12.573 -0.335 -2.064 1.00 0.40 C ATOM 918 O TYR A 69 11.603 -0.289 -1.303 1.00 0.60 O ATOM 919 CB TYR A 69 11.522 -1.068 -4.212 1.00 0.53 C ATOM 920 CG TYR A 69 11.652 0.278 -4.894 1.00 0.71 C ATOM 921 CD1 TYR A 69 12.400 0.417 -6.055 1.00 1.06 C ATOM 922 CD2 TYR A 69 11.019 1.406 -4.382 1.00 0.61 C ATOM 923 CE1 TYR A 69 12.519 1.640 -6.684 1.00 1.24 C ATOM 924 CE2 TYR A 69 11.133 2.633 -5.006 1.00 0.78 C ATOM 925 CZ TYR A 69 11.883 2.744 -6.156 1.00 1.08 C ATOM 926 OH TYR A 69 11.998 3.962 -6.784 1.00 1.27 O ATOM 0 H TYR A 69 11.726 -2.820 -1.992 1.00 0.32 H new ATOM 0 HA TYR A 69 13.593 -1.286 -3.691 1.00 0.42 H new ATOM 0 HB2 TYR A 69 11.527 -1.850 -4.971 1.00 0.53 H new ATOM 0 HB3 TYR A 69 10.556 -1.118 -3.710 1.00 0.53 H new ATOM 0 HD1 TYR A 69 12.897 -0.446 -6.473 1.00 1.06 H new ATOM 0 HD2 TYR A 69 10.429 1.321 -3.482 1.00 0.61 H new ATOM 0 HE1 TYR A 69 13.107 1.732 -7.585 1.00 1.24 H new ATOM 0 HE2 TYR A 69 10.637 3.500 -4.595 1.00 0.78 H new ATOM 0 HH TYR A 69 11.490 4.636 -6.286 1.00 1.27 H new ATOM 936 N LEU A 70 13.611 0.482 -1.956 1.00 0.53 N ATOM 937 CA LEU A 70 13.648 1.530 -0.949 1.00 0.52 C ATOM 938 C LEU A 70 12.688 2.640 -1.352 1.00 0.48 C ATOM 939 O LEU A 70 13.006 3.482 -2.195 1.00 0.75 O ATOM 940 CB LEU A 70 15.083 2.066 -0.787 1.00 0.71 C ATOM 941 CG LEU A 70 15.373 2.906 0.474 1.00 0.88 C ATOM 942 CD1 LEU A 70 14.702 4.273 0.412 1.00 1.34 C ATOM 943 CD2 LEU A 70 14.938 2.159 1.727 1.00 1.65 C ATOM 0 H LEU A 70 14.437 0.439 -2.553 1.00 0.53 H new ATOM 0 HA LEU A 70 13.337 1.127 0.015 1.00 0.52 H new ATOM 0 HB2 LEU A 70 15.766 1.216 -0.794 1.00 0.71 H new ATOM 0 HB3 LEU A 70 15.320 2.672 -1.661 1.00 0.71 H new ATOM 0 HG LEU A 70 16.450 3.069 0.515 1.00 0.88 H new ATOM 0 HD11 LEU A 70 14.931 4.832 1.319 1.00 1.34 H new ATOM 0 HD12 LEU A 70 15.071 4.821 -0.455 1.00 1.34 H new ATOM 0 HD13 LEU A 70 13.623 4.145 0.328 1.00 1.34 H new ATOM 0 HD21 LEU A 70 15.151 2.768 2.606 1.00 1.65 H new ATOM 0 HD22 LEU A 70 13.868 1.956 1.677 1.00 1.65 H new ATOM 0 HD23 LEU A 70 15.483 1.218 1.797 1.00 1.65 H new ATOM 955 N GLY A 71 11.503 2.618 -0.767 1.00 0.40 N ATOM 956 CA GLY A 71 10.508 3.614 -1.081 1.00 0.49 C ATOM 957 C GLY A 71 9.100 3.081 -0.934 1.00 0.40 C ATOM 958 O GLY A 71 8.170 3.846 -0.693 1.00 0.43 O ATOM 0 H GLY A 71 11.213 1.924 -0.078 1.00 0.40 H new ATOM 0 HA2 GLY A 71 10.639 4.475 -0.426 1.00 0.49 H new ATOM 0 HA3 GLY A 71 10.657 3.965 -2.102 1.00 0.49 H new ATOM 962 N ASP A 72 8.939 1.771 -1.068 1.00 0.38 N ATOM 963 CA ASP A 72 7.623 1.159 -0.966 1.00 0.36 C ATOM 964 C ASP A 72 7.468 0.467 0.378 1.00 0.42 C ATOM 965 O ASP A 72 8.174 -0.495 0.667 1.00 0.70 O ATOM 966 CB ASP A 72 7.396 0.139 -2.088 1.00 0.47 C ATOM 967 CG ASP A 72 7.270 0.763 -3.464 1.00 1.16 C ATOM 968 OD1 ASP A 72 6.402 1.639 -3.651 1.00 1.80 O ATOM 969 OD2 ASP A 72 8.019 0.361 -4.380 1.00 1.61 O ATOM 0 H ASP A 72 9.700 1.116 -1.247 1.00 0.38 H new ATOM 0 HA ASP A 72 6.881 1.952 -1.060 1.00 0.36 H new ATOM 0 HB2 ASP A 72 8.224 -0.570 -2.095 1.00 0.47 H new ATOM 0 HB3 ASP A 72 6.491 -0.429 -1.872 1.00 0.47 H new ATOM 974 N MET A 73 6.562 0.966 1.206 1.00 0.26 N ATOM 975 CA MET A 73 6.290 0.333 2.488 1.00 0.28 C ATOM 976 C MET A 73 4.944 -0.375 2.439 1.00 0.22 C ATOM 977 O MET A 73 3.906 0.260 2.274 1.00 0.20 O ATOM 978 CB MET A 73 6.308 1.371 3.619 1.00 0.32 C ATOM 979 CG MET A 73 7.652 2.055 3.795 1.00 0.46 C ATOM 980 SD MET A 73 7.584 3.460 4.922 1.00 1.34 S ATOM 981 CE MET A 73 9.308 3.947 4.942 1.00 2.00 C ATOM 0 H MET A 73 6.007 1.800 1.016 1.00 0.26 H new ATOM 0 HA MET A 73 7.070 -0.401 2.689 1.00 0.28 H new ATOM 0 HB2 MET A 73 5.548 2.127 3.419 1.00 0.32 H new ATOM 0 HB3 MET A 73 6.033 0.882 4.554 1.00 0.32 H new ATOM 0 HG2 MET A 73 8.376 1.331 4.169 1.00 0.46 H new ATOM 0 HG3 MET A 73 8.012 2.393 2.823 1.00 0.46 H new ATOM 0 HE1 MET A 73 9.391 4.978 5.286 1.00 2.00 H new ATOM 0 HE2 MET A 73 9.863 3.294 5.615 1.00 2.00 H new ATOM 0 HE3 MET A 73 9.721 3.866 3.936 1.00 2.00 H new ATOM 991 N THR A 74 4.963 -1.690 2.590 1.00 0.23 N ATOM 992 CA THR A 74 3.745 -2.477 2.508 1.00 0.21 C ATOM 993 C THR A 74 3.249 -2.868 3.893 1.00 0.26 C ATOM 994 O THR A 74 3.967 -3.502 4.667 1.00 0.34 O ATOM 995 CB THR A 74 3.965 -3.744 1.660 1.00 0.23 C ATOM 996 OG1 THR A 74 4.549 -3.380 0.407 1.00 0.23 O ATOM 997 CG2 THR A 74 2.655 -4.475 1.411 1.00 0.29 C ATOM 0 H THR A 74 5.807 -2.233 2.770 1.00 0.23 H new ATOM 0 HA THR A 74 2.988 -1.856 2.028 1.00 0.21 H new ATOM 0 HB THR A 74 4.631 -4.411 2.208 1.00 0.23 H new ATOM 0 HG1 THR A 74 5.523 -3.468 0.462 1.00 0.23 H new ATOM 0 HG21 THR A 74 2.843 -5.365 0.810 1.00 0.29 H new ATOM 0 HG22 THR A 74 2.215 -4.768 2.364 1.00 0.29 H new ATOM 0 HG23 THR A 74 1.967 -3.817 0.880 1.00 0.29 H new ATOM 1005 N GLY A 75 2.028 -2.472 4.200 1.00 0.27 N ATOM 1006 CA GLY A 75 1.442 -2.794 5.480 1.00 0.32 C ATOM 1007 C GLY A 75 0.128 -3.526 5.326 1.00 0.24 C ATOM 1008 O GLY A 75 -0.542 -3.390 4.301 1.00 0.25 O ATOM 0 H GLY A 75 1.427 -1.929 3.580 1.00 0.27 H new ATOM 0 HA2 GLY A 75 2.136 -3.409 6.053 1.00 0.32 H new ATOM 0 HA3 GLY A 75 1.283 -1.878 6.048 1.00 0.32 H new ATOM 1012 N SER A 76 -0.230 -4.318 6.325 1.00 0.38 N ATOM 1013 CA SER A 76 -1.501 -5.025 6.323 1.00 0.50 C ATOM 1014 C SER A 76 -2.657 -4.042 6.502 1.00 0.61 C ATOM 1015 O SER A 76 -2.487 -3.004 7.142 1.00 1.52 O ATOM 1016 CB SER A 76 -1.514 -6.074 7.434 1.00 0.73 C ATOM 1017 OG SER A 76 -0.388 -6.932 7.338 1.00 1.40 O ATOM 0 H SER A 76 0.345 -4.488 7.151 1.00 0.38 H new ATOM 0 HA SER A 76 -1.624 -5.528 5.364 1.00 0.50 H new ATOM 0 HB2 SER A 76 -1.517 -5.580 8.405 1.00 0.73 H new ATOM 0 HB3 SER A 76 -2.430 -6.662 7.373 1.00 0.73 H new ATOM 0 HG SER A 76 -0.418 -7.593 8.061 1.00 1.40 H new