USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 456 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 9 THR OG1 : rot -61:sc= 1.52 USER MOD Set 1.2: A 10 THR OG1 : rot -37:sc= 0.511 USER MOD Set 2.1: A 5 ASN : amide:sc= 0.0309 K(o=0.031,f=-4.1!) USER MOD Set 2.2: A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 ARG N :NH3+ 180:sc= 1.27 (180deg=1.27) USER MOD Single : A 4 TYR OH : rot -98:sc= 0.938 USER MOD Single : A 6 HIS : no HE2:sc= -4.27! C(o=-4.3!,f=-5.9!) USER MOD Single : A 7 GLN : amide:sc=-0.00236 X(o=-0.0024,f=0) USER MOD Single : A 8 SER OG : rot -168:sc= 2.16 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 169:sc=-0.00791 (180deg=-0.111) USER MOD Single : A 16 SER OG : rot 25:sc= 1.12 USER MOD Single : A 22 ASN : amide:sc= 0.308 K(o=0.31,f=-6.8!) USER MOD Single : A 23 SER OG : rot 180:sc= 0.0541 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 175:sc= 0.524 (180deg=0.0415) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 HIS : no HD1:sc= -0.506 K(o=-0.51,f=-1.1) USER MOD Single : A 56 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= 0.504 K(o=0.5,f=-7!) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.435 4.452 11.537 1.00 0.98 N ATOM 2 CA ARG A 1 -3.009 5.409 10.502 1.00 0.63 C ATOM 3 C ARG A 1 -4.148 5.618 9.494 1.00 0.43 C ATOM 4 O ARG A 1 -5.110 4.849 9.521 1.00 0.57 O ATOM 5 CB ARG A 1 -1.721 4.880 9.839 1.00 0.98 C ATOM 6 CG ARG A 1 -0.892 5.961 9.147 1.00 1.60 C ATOM 7 CD ARG A 1 -0.250 6.932 10.150 1.00 0.99 C ATOM 8 NE ARG A 1 1.175 6.648 10.382 1.00 1.27 N ATOM 9 CZ ARG A 1 2.011 7.537 10.943 1.00 2.35 C ATOM 10 NH1 ARG A 1 1.516 8.667 11.462 1.00 3.15 N ATOM 11 NH2 ARG A 1 3.325 7.323 10.983 1.00 2.75 N ATOM 0 H1 ARG A 1 -2.662 4.311 12.219 1.00 0.98 H new ATOM 0 H2 ARG A 1 -4.270 4.825 12.032 1.00 0.98 H new ATOM 0 H3 ARG A 1 -3.674 3.543 11.092 1.00 0.98 H new ATOM 0 HA ARG A 1 -2.786 6.383 10.938 1.00 0.63 H new ATOM 0 HB2 ARG A 1 -1.107 4.395 10.597 1.00 0.98 H new ATOM 0 HB3 ARG A 1 -1.987 4.117 9.108 1.00 0.98 H new ATOM 0 HG2 ARG A 1 -0.111 5.491 8.549 1.00 1.60 H new ATOM 0 HG3 ARG A 1 -1.527 6.519 8.459 1.00 1.60 H new ATOM 0 HD2 ARG A 1 -0.358 7.952 9.782 1.00 0.99 H new ATOM 0 HD3 ARG A 1 -0.786 6.877 11.097 1.00 0.99 H new ATOM 0 HE ARG A 1 1.543 5.738 10.105 1.00 1.27 H new ATOM 0 HH11 ARG A 1 0.512 8.846 11.429 1.00 3.15 H new ATOM 0 HH12 ARG A 1 2.142 9.349 11.890 1.00 3.15 H new ATOM 0 HH21 ARG A 1 3.715 6.470 10.582 1.00 2.75 H new ATOM 0 HH22 ARG A 1 3.941 8.012 11.414 1.00 2.75 H new ATOM 25 N ILE A 2 -4.072 6.638 8.636 1.00 0.33 N ATOM 26 CA ILE A 2 -4.865 6.766 7.423 1.00 0.37 C ATOM 27 C ILE A 2 -3.973 6.317 6.262 1.00 0.40 C ATOM 28 O ILE A 2 -2.778 6.615 6.251 1.00 0.57 O ATOM 29 CB ILE A 2 -5.334 8.222 7.227 1.00 0.62 C ATOM 30 CG1 ILE A 2 -6.348 8.715 8.282 1.00 0.86 C ATOM 31 CG2 ILE A 2 -6.045 8.376 5.870 1.00 0.89 C ATOM 32 CD1 ILE A 2 -5.867 8.724 9.735 1.00 1.74 C ATOM 0 H ILE A 2 -3.434 7.421 8.776 1.00 0.33 H new ATOM 0 HA ILE A 2 -5.764 6.152 7.479 1.00 0.37 H new ATOM 0 HB ILE A 2 -4.420 8.811 7.307 1.00 0.62 H new ATOM 0 HG12 ILE A 2 -6.652 9.727 8.016 1.00 0.86 H new ATOM 0 HG13 ILE A 2 -7.238 8.088 8.220 1.00 0.86 H new ATOM 0 HG21 ILE A 2 -6.371 9.409 5.745 1.00 0.89 H new ATOM 0 HG22 ILE A 2 -5.357 8.113 5.067 1.00 0.89 H new ATOM 0 HG23 ILE A 2 -6.912 7.716 5.836 1.00 0.89 H new ATOM 0 HD11 ILE A 2 -6.666 9.089 10.380 1.00 1.74 H new ATOM 0 HD12 ILE A 2 -5.593 7.712 10.034 1.00 1.74 H new ATOM 0 HD13 ILE A 2 -4.999 9.377 9.827 1.00 1.74 H new ATOM 44 N CYS A 3 -4.539 5.619 5.275 1.00 0.43 N ATOM 45 CA CYS A 3 -3.838 5.266 4.045 1.00 0.50 C ATOM 46 C CYS A 3 -4.751 5.601 2.872 1.00 0.53 C ATOM 47 O CYS A 3 -5.974 5.641 3.040 1.00 0.65 O ATOM 48 CB CYS A 3 -3.463 3.778 4.031 1.00 0.71 C ATOM 49 SG CYS A 3 -2.306 3.224 5.310 1.00 1.34 S ATOM 0 H CYS A 3 -5.501 5.283 5.310 1.00 0.43 H new ATOM 0 HA CYS A 3 -2.909 5.831 3.974 1.00 0.50 H new ATOM 0 HB2 CYS A 3 -4.379 3.194 4.124 1.00 0.71 H new ATOM 0 HB3 CYS A 3 -3.033 3.544 3.057 1.00 0.71 H new ATOM 54 N TYR A 4 -4.196 5.795 1.667 1.00 0.59 N ATOM 55 CA TYR A 4 -5.048 5.571 0.513 1.00 0.56 C ATOM 56 C TYR A 4 -5.215 4.060 0.375 1.00 0.54 C ATOM 57 O TYR A 4 -4.313 3.310 0.746 1.00 0.61 O ATOM 58 CB TYR A 4 -4.572 6.258 -0.776 1.00 0.74 C ATOM 59 CG TYR A 4 -4.334 7.752 -0.646 1.00 0.64 C ATOM 60 CD1 TYR A 4 -5.386 8.657 -0.876 1.00 2.01 C ATOM 61 CD2 TYR A 4 -3.050 8.243 -0.353 1.00 1.93 C ATOM 62 CE1 TYR A 4 -5.171 10.041 -0.787 1.00 1.86 C ATOM 63 CE2 TYR A 4 -2.828 9.630 -0.307 1.00 2.19 C ATOM 64 CZ TYR A 4 -3.895 10.527 -0.465 1.00 0.96 C ATOM 65 OH TYR A 4 -3.708 11.864 -0.272 1.00 1.28 O ATOM 0 H TYR A 4 -3.236 6.084 1.480 1.00 0.59 H new ATOM 0 HA TYR A 4 -6.014 6.048 0.678 1.00 0.56 H new ATOM 0 HB2 TYR A 4 -3.647 5.783 -1.105 1.00 0.74 H new ATOM 0 HB3 TYR A 4 -5.313 6.088 -1.557 1.00 0.74 H new ATOM 0 HD1 TYR A 4 -6.369 8.283 -1.123 1.00 2.01 H new ATOM 0 HD2 TYR A 4 -2.237 7.557 -0.164 1.00 1.93 H new ATOM 0 HE1 TYR A 4 -5.984 10.729 -0.966 1.00 1.86 H new ATOM 0 HE2 TYR A 4 -1.829 10.008 -0.149 1.00 2.19 H new ATOM 0 HH TYR A 4 -3.351 12.266 -1.091 1.00 1.28 H new ATOM 75 N ASN A 5 -6.350 3.610 -0.156 1.00 0.51 N ATOM 76 CA ASN A 5 -6.585 2.210 -0.500 1.00 0.56 C ATOM 77 C ASN A 5 -6.964 2.071 -1.976 1.00 0.70 C ATOM 78 O ASN A 5 -7.399 1.008 -2.406 1.00 1.13 O ATOM 79 CB ASN A 5 -7.671 1.629 0.410 1.00 0.55 C ATOM 80 CG ASN A 5 -9.031 2.270 0.159 1.00 0.79 C ATOM 81 OD1 ASN A 5 -9.133 3.481 -0.024 1.00 1.84 O ATOM 82 ND2 ASN A 5 -10.092 1.469 0.169 1.00 1.88 N ATOM 0 H ASN A 5 -7.144 4.217 -0.362 1.00 0.51 H new ATOM 0 HA ASN A 5 -5.665 1.646 -0.344 1.00 0.56 H new ATOM 0 HB2 ASN A 5 -7.742 0.553 0.248 1.00 0.55 H new ATOM 0 HB3 ASN A 5 -7.388 1.777 1.452 1.00 0.55 H new ATOM 0 HD21 ASN A 5 -11.024 1.856 0.022 1.00 1.88 H new ATOM 0 HD22 ASN A 5 -9.974 0.468 0.324 1.00 1.88 H new ATOM 89 N HIS A 6 -6.814 3.148 -2.755 1.00 0.60 N ATOM 90 CA HIS A 6 -7.251 3.182 -4.140 1.00 0.65 C ATOM 91 C HIS A 6 -6.464 2.211 -5.034 1.00 0.59 C ATOM 92 O HIS A 6 -5.238 2.145 -4.953 1.00 0.69 O ATOM 93 CB HIS A 6 -7.306 4.633 -4.650 1.00 0.74 C ATOM 94 CG HIS A 6 -6.138 5.563 -4.346 1.00 0.82 C ATOM 95 ND1 HIS A 6 -6.179 6.771 -3.657 1.00 2.21 N ATOM 96 CD2 HIS A 6 -4.893 5.464 -4.888 1.00 1.43 C ATOM 97 CE1 HIS A 6 -4.979 7.384 -3.825 1.00 1.67 C ATOM 98 NE2 HIS A 6 -4.182 6.590 -4.551 1.00 0.91 N ATOM 0 H HIS A 6 -6.385 4.017 -2.436 1.00 0.60 H new ATOM 0 HA HIS A 6 -8.272 2.804 -4.193 1.00 0.65 H new ATOM 0 HB2 HIS A 6 -7.427 4.598 -5.733 1.00 0.74 H new ATOM 0 HB3 HIS A 6 -8.207 5.092 -4.244 1.00 0.74 H new ATOM 0 HD1 HIS A 6 -6.969 7.132 -3.122 1.00 2.21 H new ATOM 0 HD2 HIS A 6 -4.527 4.640 -5.482 1.00 1.43 H new ATOM 0 HE1 HIS A 6 -4.711 8.355 -3.436 1.00 1.67 H new ATOM 107 N GLN A 7 -7.190 1.471 -5.877 1.00 0.63 N ATOM 108 CA GLN A 7 -6.730 0.402 -6.763 1.00 0.70 C ATOM 109 C GLN A 7 -7.137 0.769 -8.197 1.00 1.17 C ATOM 110 O GLN A 7 -8.034 1.596 -8.375 1.00 1.93 O ATOM 111 CB GLN A 7 -7.405 -0.895 -6.277 1.00 1.52 C ATOM 112 CG GLN A 7 -7.246 -2.160 -7.134 1.00 1.78 C ATOM 113 CD GLN A 7 -8.120 -3.284 -6.593 1.00 2.21 C ATOM 114 OE1 GLN A 7 -9.223 -3.506 -7.080 1.00 2.60 O ATOM 115 NE2 GLN A 7 -7.649 -4.000 -5.576 1.00 3.16 N ATOM 0 H GLN A 7 -8.196 1.617 -5.963 1.00 0.63 H new ATOM 0 HA GLN A 7 -5.649 0.266 -6.749 1.00 0.70 H new ATOM 0 HB2 GLN A 7 -7.022 -1.117 -5.281 1.00 1.52 H new ATOM 0 HB3 GLN A 7 -8.471 -0.696 -6.171 1.00 1.52 H new ATOM 0 HG2 GLN A 7 -7.520 -1.944 -8.167 1.00 1.78 H new ATOM 0 HG3 GLN A 7 -6.202 -2.474 -7.140 1.00 1.78 H new ATOM 0 HE21 GLN A 7 -6.728 -3.793 -5.190 1.00 3.16 H new ATOM 0 HE22 GLN A 7 -8.209 -4.756 -5.182 1.00 3.16 H new ATOM 124 N SER A 8 -6.494 0.173 -9.210 1.00 1.14 N ATOM 125 CA SER A 8 -6.764 0.443 -10.622 1.00 1.66 C ATOM 126 C SER A 8 -8.216 0.124 -10.954 1.00 2.43 C ATOM 127 O SER A 8 -8.535 -1.005 -11.323 1.00 2.83 O ATOM 128 CB SER A 8 -5.872 -0.364 -11.578 1.00 1.49 C ATOM 129 OG SER A 8 -4.643 0.299 -11.806 1.00 1.49 O ATOM 0 H SER A 8 -5.760 -0.521 -9.065 1.00 1.14 H new ATOM 0 HA SER A 8 -6.547 1.501 -10.766 1.00 1.66 H new ATOM 0 HB2 SER A 8 -5.684 -1.352 -11.158 1.00 1.49 H new ATOM 0 HB3 SER A 8 -6.390 -0.513 -12.525 1.00 1.49 H new ATOM 0 HG SER A 8 -4.174 -0.128 -12.553 1.00 1.49 H new ATOM 135 N THR A 9 -9.084 1.120 -10.829 1.00 2.95 N ATOM 136 CA THR A 9 -10.513 0.982 -11.038 1.00 3.74 C ATOM 137 C THR A 9 -11.074 2.326 -11.492 1.00 2.72 C ATOM 138 O THR A 9 -11.726 2.426 -12.528 1.00 3.21 O ATOM 139 CB THR A 9 -11.183 0.547 -9.721 1.00 4.89 C ATOM 140 OG1 THR A 9 -10.806 1.423 -8.673 1.00 5.54 O ATOM 141 CG2 THR A 9 -10.848 -0.887 -9.296 1.00 6.39 C ATOM 0 H THR A 9 -8.804 2.067 -10.573 1.00 2.95 H new ATOM 0 HA THR A 9 -10.711 0.228 -11.800 1.00 3.74 H new ATOM 0 HB THR A 9 -12.256 0.588 -9.910 1.00 4.89 H new ATOM 0 HG1 THR A 9 -9.834 1.390 -8.553 1.00 5.54 H new ATOM 0 HG21 THR A 9 -11.357 -1.118 -8.360 1.00 6.39 H new ATOM 0 HG22 THR A 9 -11.177 -1.582 -10.069 1.00 6.39 H new ATOM 0 HG23 THR A 9 -9.771 -0.983 -9.156 1.00 6.39 H new ATOM 149 N THR A 10 -10.866 3.343 -10.656 1.00 2.06 N ATOM 150 CA THR A 10 -11.744 4.501 -10.566 1.00 1.96 C ATOM 151 C THR A 10 -11.054 5.607 -9.752 1.00 1.39 C ATOM 152 O THR A 10 -9.917 5.444 -9.310 1.00 1.38 O ATOM 153 CB THR A 10 -13.082 4.081 -9.908 1.00 3.02 C ATOM 154 OG1 THR A 10 -12.860 3.357 -8.712 1.00 3.49 O ATOM 155 CG2 THR A 10 -14.019 3.274 -10.817 1.00 3.66 C ATOM 0 H THR A 10 -10.073 3.383 -10.016 1.00 2.06 H new ATOM 0 HA THR A 10 -11.954 4.888 -11.563 1.00 1.96 H new ATOM 0 HB THR A 10 -13.587 5.024 -9.696 1.00 3.02 H new ATOM 0 HG1 THR A 10 -12.073 2.782 -8.819 1.00 3.49 H new ATOM 0 HG21 THR A 10 -14.929 3.025 -10.272 1.00 3.66 H new ATOM 0 HG22 THR A 10 -14.273 3.867 -11.696 1.00 3.66 H new ATOM 0 HG23 THR A 10 -13.521 2.356 -11.130 1.00 3.66 H new ATOM 163 N ARG A 11 -11.758 6.731 -9.566 1.00 1.35 N ATOM 164 CA ARG A 11 -11.369 7.862 -8.734 1.00 1.35 C ATOM 165 C ARG A 11 -10.835 7.417 -7.364 1.00 1.17 C ATOM 166 O ARG A 11 -11.362 6.497 -6.744 1.00 1.32 O ATOM 167 CB ARG A 11 -12.600 8.768 -8.569 1.00 1.91 C ATOM 168 CG ARG A 11 -12.349 9.991 -7.678 1.00 2.16 C ATOM 169 CD ARG A 11 -13.639 10.804 -7.518 1.00 2.53 C ATOM 170 NE ARG A 11 -13.550 11.735 -6.380 1.00 3.49 N ATOM 171 CZ ARG A 11 -13.687 11.390 -5.088 1.00 4.37 C ATOM 172 NH1 ARG A 11 -13.883 10.109 -4.755 1.00 4.59 N ATOM 173 NH2 ARG A 11 -13.625 12.327 -4.134 1.00 5.76 N ATOM 0 H ARG A 11 -12.660 6.877 -10.018 1.00 1.35 H new ATOM 0 HA ARG A 11 -10.555 8.401 -9.218 1.00 1.35 H new ATOM 0 HB2 ARG A 11 -12.926 9.107 -9.553 1.00 1.91 H new ATOM 0 HB3 ARG A 11 -13.417 8.183 -8.147 1.00 1.91 H new ATOM 0 HG2 ARG A 11 -11.989 9.670 -6.700 1.00 2.16 H new ATOM 0 HG3 ARG A 11 -11.569 10.615 -8.115 1.00 2.16 H new ATOM 0 HD2 ARG A 11 -13.834 11.363 -8.433 1.00 2.53 H new ATOM 0 HD3 ARG A 11 -14.481 10.128 -7.372 1.00 2.53 H new ATOM 0 HE ARG A 11 -13.371 12.717 -6.588 1.00 3.49 H new ATOM 0 HH11 ARG A 11 -13.928 9.394 -5.481 1.00 4.59 H new ATOM 0 HH12 ARG A 11 -13.987 9.847 -3.775 1.00 4.59 H new ATOM 0 HH21 ARG A 11 -13.474 13.303 -4.387 1.00 5.76 H new ATOM 0 HH22 ARG A 11 -13.729 12.065 -3.154 1.00 5.76 H new ATOM 187 N ALA A 12 -9.811 8.121 -6.872 1.00 1.13 N ATOM 188 CA ALA A 12 -9.170 7.830 -5.601 1.00 1.08 C ATOM 189 C ALA A 12 -10.109 7.999 -4.396 1.00 1.04 C ATOM 190 O ALA A 12 -10.998 8.852 -4.380 1.00 1.38 O ATOM 191 CB ALA A 12 -7.918 8.701 -5.457 1.00 1.28 C ATOM 0 H ALA A 12 -9.403 8.920 -7.358 1.00 1.13 H new ATOM 0 HA ALA A 12 -8.889 6.777 -5.605 1.00 1.08 H new ATOM 0 HB1 ALA A 12 -7.433 8.487 -4.505 1.00 1.28 H new ATOM 0 HB2 ALA A 12 -7.228 8.484 -6.272 1.00 1.28 H new ATOM 0 HB3 ALA A 12 -8.201 9.753 -5.491 1.00 1.28 H new ATOM 197 N THR A 13 -9.855 7.181 -3.372 1.00 0.83 N ATOM 198 CA THR A 13 -10.513 7.106 -2.079 1.00 0.83 C ATOM 199 C THR A 13 -9.421 6.896 -1.013 1.00 0.79 C ATOM 200 O THR A 13 -8.248 6.717 -1.374 1.00 1.04 O ATOM 201 CB THR A 13 -11.498 5.924 -2.112 1.00 0.92 C ATOM 202 OG1 THR A 13 -10.841 4.789 -2.646 1.00 1.03 O ATOM 203 CG2 THR A 13 -12.717 6.240 -2.985 1.00 1.02 C ATOM 0 H THR A 13 -9.109 6.489 -3.442 1.00 0.83 H new ATOM 0 HA THR A 13 -11.069 8.014 -1.845 1.00 0.83 H new ATOM 0 HB THR A 13 -11.837 5.734 -1.094 1.00 0.92 H new ATOM 0 HG1 THR A 13 -11.462 4.032 -2.668 1.00 1.03 H new ATOM 0 HG21 THR A 13 -13.394 5.386 -2.988 1.00 1.02 H new ATOM 0 HG22 THR A 13 -13.235 7.112 -2.585 1.00 1.02 H new ATOM 0 HG23 THR A 13 -12.391 6.448 -4.004 1.00 1.02 H new ATOM 211 N THR A 14 -9.808 6.944 0.271 1.00 0.66 N ATOM 212 CA THR A 14 -8.969 6.722 1.447 1.00 0.64 C ATOM 213 C THR A 14 -9.697 5.796 2.419 1.00 0.63 C ATOM 214 O THR A 14 -10.925 5.707 2.362 1.00 0.75 O ATOM 215 CB THR A 14 -8.676 8.052 2.164 1.00 0.69 C ATOM 216 OG1 THR A 14 -9.851 8.833 2.257 1.00 0.77 O ATOM 217 CG2 THR A 14 -7.607 8.874 1.453 1.00 0.71 C ATOM 0 H THR A 14 -10.774 7.152 0.526 1.00 0.66 H new ATOM 0 HA THR A 14 -8.030 6.275 1.122 1.00 0.64 H new ATOM 0 HB THR A 14 -8.309 7.791 3.157 1.00 0.69 H new ATOM 0 HG1 THR A 14 -9.649 9.675 2.717 1.00 0.77 H new ATOM 0 HG21 THR A 14 -7.438 9.802 1.999 1.00 0.71 H new ATOM 0 HG22 THR A 14 -6.679 8.304 1.410 1.00 0.71 H new ATOM 0 HG23 THR A 14 -7.939 9.104 0.441 1.00 0.71 H new ATOM 225 N LYS A 15 -8.958 5.142 3.325 1.00 0.58 N ATOM 226 CA LYS A 15 -9.499 4.418 4.463 1.00 0.57 C ATOM 227 C LYS A 15 -8.474 4.461 5.604 1.00 0.52 C ATOM 228 O LYS A 15 -7.313 4.808 5.382 1.00 0.56 O ATOM 229 CB LYS A 15 -9.824 2.976 4.058 1.00 0.64 C ATOM 230 CG LYS A 15 -11.088 2.896 3.189 1.00 1.89 C ATOM 231 CD LYS A 15 -11.681 1.480 3.122 1.00 2.38 C ATOM 232 CE LYS A 15 -12.457 1.060 4.382 1.00 2.91 C ATOM 233 NZ LYS A 15 -13.660 1.887 4.622 1.00 4.06 N ATOM 0 H LYS A 15 -7.940 5.106 3.277 1.00 0.58 H new ATOM 0 HA LYS A 15 -10.425 4.882 4.803 1.00 0.57 H new ATOM 0 HB2 LYS A 15 -8.981 2.554 3.512 1.00 0.64 H new ATOM 0 HB3 LYS A 15 -9.960 2.369 4.953 1.00 0.64 H new ATOM 0 HG2 LYS A 15 -11.839 3.580 3.585 1.00 1.89 H new ATOM 0 HG3 LYS A 15 -10.851 3.233 2.180 1.00 1.89 H new ATOM 0 HD2 LYS A 15 -12.347 1.418 2.261 1.00 2.38 H new ATOM 0 HD3 LYS A 15 -10.873 0.768 2.952 1.00 2.38 H new ATOM 0 HE2 LYS A 15 -12.754 0.015 4.288 1.00 2.91 H new ATOM 0 HE3 LYS A 15 -11.798 1.127 5.247 1.00 2.91 H new ATOM 0 HZ1 LYS A 15 -14.240 1.449 5.366 1.00 4.06 H new ATOM 0 HZ2 LYS A 15 -13.372 2.840 4.924 1.00 4.06 H new ATOM 0 HZ3 LYS A 15 -14.215 1.955 3.745 1.00 4.06 H new ATOM 247 N SER A 16 -8.903 4.128 6.827 1.00 0.52 N ATOM 248 CA SER A 16 -7.967 3.974 7.931 1.00 0.54 C ATOM 249 C SER A 16 -7.213 2.649 7.807 1.00 0.68 C ATOM 250 O SER A 16 -7.466 1.851 6.905 1.00 1.06 O ATOM 251 CB SER A 16 -8.641 4.167 9.297 1.00 0.66 C ATOM 252 OG SER A 16 -7.661 4.319 10.312 1.00 0.82 O ATOM 0 H SER A 16 -9.880 3.963 7.069 1.00 0.52 H new ATOM 0 HA SER A 16 -7.227 4.772 7.868 1.00 0.54 H new ATOM 0 HB2 SER A 16 -9.287 5.045 9.271 1.00 0.66 H new ATOM 0 HB3 SER A 16 -9.277 3.310 9.521 1.00 0.66 H new ATOM 0 HG SER A 16 -6.831 4.659 9.917 1.00 0.82 H new ATOM 258 N CYS A 17 -6.262 2.456 8.712 1.00 0.52 N ATOM 259 CA CYS A 17 -5.256 1.413 8.692 1.00 0.90 C ATOM 260 C CYS A 17 -4.828 1.190 10.135 1.00 0.74 C ATOM 261 O CYS A 17 -4.517 2.171 10.806 1.00 0.64 O ATOM 262 CB CYS A 17 -4.085 1.925 7.865 1.00 1.28 C ATOM 263 SG CYS A 17 -2.535 1.040 8.100 1.00 2.50 S ATOM 0 H CYS A 17 -6.171 3.063 9.527 1.00 0.52 H new ATOM 0 HA CYS A 17 -5.621 0.480 8.262 1.00 0.90 H new ATOM 0 HB2 CYS A 17 -4.357 1.876 6.811 1.00 1.28 H new ATOM 0 HB3 CYS A 17 -3.924 2.976 8.104 1.00 1.28 H new ATOM 268 N GLU A 20 -4.867 -0.039 10.648 1.00 0.90 N ATOM 269 CA GLU A 20 -4.545 -0.262 12.051 1.00 0.95 C ATOM 270 C GLU A 20 -3.042 -0.088 12.301 1.00 0.72 C ATOM 271 O GLU A 20 -2.655 0.597 13.251 1.00 0.87 O ATOM 272 CB GLU A 20 -5.188 -1.556 12.570 1.00 1.25 C ATOM 273 CG GLU A 20 -4.853 -2.844 11.812 1.00 1.32 C ATOM 274 CD GLU A 20 -5.856 -3.930 12.172 1.00 2.18 C ATOM 275 OE1 GLU A 20 -5.692 -4.513 13.264 1.00 3.04 O ATOM 276 OE2 GLU A 20 -6.801 -4.112 11.375 1.00 3.15 O ATOM 0 H GLU A 20 -5.113 -0.878 10.123 1.00 0.90 H new ATOM 0 HA GLU A 20 -5.001 0.510 12.670 1.00 0.95 H new ATOM 0 HB2 GLU A 20 -4.894 -1.688 13.611 1.00 1.25 H new ATOM 0 HB3 GLU A 20 -6.270 -1.426 12.558 1.00 1.25 H new ATOM 0 HG2 GLU A 20 -4.872 -2.660 10.738 1.00 1.32 H new ATOM 0 HG3 GLU A 20 -3.844 -3.171 12.061 1.00 1.32 H new ATOM 283 N GLU A 21 -2.194 -0.631 11.422 1.00 0.50 N ATOM 284 CA GLU A 21 -0.759 -0.384 11.432 1.00 0.40 C ATOM 285 C GLU A 21 -0.410 1.109 11.364 1.00 0.51 C ATOM 286 O GLU A 21 -1.231 1.984 11.082 1.00 0.68 O ATOM 287 CB GLU A 21 -0.072 -1.104 10.256 1.00 0.42 C ATOM 288 CG GLU A 21 -0.111 -2.634 10.347 1.00 0.72 C ATOM 289 CD GLU A 21 -1.295 -3.246 9.612 1.00 2.12 C ATOM 290 OE1 GLU A 21 -2.425 -2.797 9.898 1.00 3.41 O ATOM 291 OE2 GLU A 21 -1.039 -4.124 8.763 1.00 3.18 O ATOM 0 H GLU A 21 -2.494 -1.261 10.677 1.00 0.50 H new ATOM 0 HA GLU A 21 -0.395 -0.776 12.382 1.00 0.40 H new ATOM 0 HB2 GLU A 21 -0.549 -0.794 9.326 1.00 0.42 H new ATOM 0 HB3 GLU A 21 0.968 -0.781 10.204 1.00 0.42 H new ATOM 0 HG2 GLU A 21 0.813 -3.040 9.936 1.00 0.72 H new ATOM 0 HG3 GLU A 21 -0.150 -2.929 11.396 1.00 0.72 H new ATOM 298 N ASN A 22 0.878 1.379 11.582 1.00 0.51 N ATOM 299 CA ASN A 22 1.483 2.685 11.379 1.00 0.59 C ATOM 300 C ASN A 22 1.714 2.954 9.887 1.00 0.70 C ATOM 301 O ASN A 22 1.678 4.111 9.467 1.00 0.93 O ATOM 302 CB ASN A 22 2.802 2.741 12.155 1.00 0.70 C ATOM 303 CG ASN A 22 3.390 4.151 12.206 1.00 1.81 C ATOM 304 OD1 ASN A 22 3.789 4.713 11.192 1.00 2.99 O ATOM 305 ND2 ASN A 22 3.458 4.745 13.395 1.00 2.87 N ATOM 0 H ASN A 22 1.540 0.676 11.912 1.00 0.51 H new ATOM 0 HA ASN A 22 0.811 3.460 11.747 1.00 0.59 H new ATOM 0 HB2 ASN A 22 2.638 2.382 13.171 1.00 0.70 H new ATOM 0 HB3 ASN A 22 3.522 2.067 11.691 1.00 0.70 H new ATOM 0 HD21 ASN A 22 3.847 5.684 13.474 1.00 2.87 H new ATOM 0 HD22 ASN A 22 3.121 4.261 14.227 1.00 2.87 H new ATOM 312 N SER A 23 2.001 1.908 9.106 1.00 0.59 N ATOM 313 CA SER A 23 2.495 2.002 7.745 1.00 0.63 C ATOM 314 C SER A 23 1.404 1.802 6.701 1.00 0.51 C ATOM 315 O SER A 23 0.310 1.328 7.001 1.00 0.47 O ATOM 316 CB SER A 23 3.624 0.976 7.580 1.00 0.68 C ATOM 317 OG SER A 23 3.363 -0.178 8.362 1.00 1.07 O ATOM 0 H SER A 23 1.889 0.945 9.422 1.00 0.59 H new ATOM 0 HA SER A 23 2.870 3.011 7.576 1.00 0.63 H new ATOM 0 HB2 SER A 23 3.720 0.698 6.531 1.00 0.68 H new ATOM 0 HB3 SER A 23 4.573 1.419 7.880 1.00 0.68 H new ATOM 0 HG SER A 23 4.091 -0.824 8.245 1.00 1.07 H new ATOM 323 N CYS A 24 1.736 2.181 5.467 1.00 0.51 N ATOM 324 CA CYS A 24 0.897 2.036 4.290 1.00 0.55 C ATOM 325 C CYS A 24 1.779 1.448 3.190 1.00 0.45 C ATOM 326 O CYS A 24 3.000 1.635 3.243 1.00 0.45 O ATOM 327 CB CYS A 24 0.369 3.408 3.852 1.00 0.65 C ATOM 328 SG CYS A 24 -0.598 4.371 5.038 1.00 0.96 S ATOM 0 H CYS A 24 2.635 2.615 5.258 1.00 0.51 H new ATOM 0 HA CYS A 24 0.041 1.393 4.496 1.00 0.55 H new ATOM 0 HB2 CYS A 24 1.224 4.013 3.551 1.00 0.65 H new ATOM 0 HB3 CYS A 24 -0.245 3.260 2.964 1.00 0.65 H new ATOM 333 N TYR A 25 1.188 0.785 2.186 1.00 0.46 N ATOM 334 CA TYR A 25 1.930 0.302 1.025 1.00 0.48 C ATOM 335 C TYR A 25 1.147 0.433 -0.275 1.00 0.37 C ATOM 336 O TYR A 25 -0.082 0.563 -0.273 1.00 0.36 O ATOM 337 CB TYR A 25 2.434 -1.139 1.220 1.00 0.56 C ATOM 338 CG TYR A 25 1.434 -2.232 0.889 1.00 0.55 C ATOM 339 CD1 TYR A 25 0.313 -2.390 1.719 1.00 1.62 C ATOM 340 CD2 TYR A 25 1.680 -3.165 -0.134 1.00 1.92 C ATOM 341 CE1 TYR A 25 -0.608 -3.421 1.477 1.00 1.63 C ATOM 342 CE2 TYR A 25 0.796 -4.240 -0.323 1.00 2.07 C ATOM 343 CZ TYR A 25 -0.388 -4.323 0.425 1.00 0.95 C ATOM 344 OH TYR A 25 -1.227 -5.380 0.248 1.00 1.30 O ATOM 0 H TYR A 25 0.191 0.572 2.160 1.00 0.46 H new ATOM 0 HA TYR A 25 2.800 0.953 0.939 1.00 0.48 H new ATOM 0 HB2 TYR A 25 3.320 -1.282 0.602 1.00 0.56 H new ATOM 0 HB3 TYR A 25 2.747 -1.259 2.257 1.00 0.56 H new ATOM 0 HD1 TYR A 25 0.159 -1.715 2.548 1.00 1.62 H new ATOM 0 HD2 TYR A 25 2.545 -3.055 -0.772 1.00 1.92 H new ATOM 0 HE1 TYR A 25 -1.485 -3.520 2.100 1.00 1.63 H new ATOM 0 HE2 TYR A 25 1.029 -5.006 -1.048 1.00 2.07 H new ATOM 0 HH TYR A 25 -0.933 -5.905 -0.526 1.00 1.30 H new ATOM 354 N LYS A 26 1.908 0.402 -1.372 1.00 0.42 N ATOM 355 CA LYS A 26 1.477 0.367 -2.756 1.00 0.36 C ATOM 356 C LYS A 26 1.992 -0.951 -3.335 1.00 0.34 C ATOM 357 O LYS A 26 3.101 -1.372 -2.996 1.00 0.48 O ATOM 358 CB LYS A 26 2.106 1.568 -3.469 1.00 0.46 C ATOM 359 CG LYS A 26 1.718 1.679 -4.948 1.00 0.94 C ATOM 360 CD LYS A 26 2.482 2.856 -5.564 1.00 1.37 C ATOM 361 CE LYS A 26 2.176 3.000 -7.061 1.00 1.36 C ATOM 362 NZ LYS A 26 2.897 4.152 -7.648 1.00 2.28 N ATOM 0 H LYS A 26 2.925 0.401 -1.299 1.00 0.42 H new ATOM 0 HA LYS A 26 0.394 0.423 -2.870 1.00 0.36 H new ATOM 0 HB2 LYS A 26 1.808 2.482 -2.955 1.00 0.46 H new ATOM 0 HB3 LYS A 26 3.191 1.498 -3.391 1.00 0.46 H new ATOM 0 HG2 LYS A 26 1.959 0.755 -5.473 1.00 0.94 H new ATOM 0 HG3 LYS A 26 0.643 1.831 -5.047 1.00 0.94 H new ATOM 0 HD2 LYS A 26 2.214 3.777 -5.046 1.00 1.37 H new ATOM 0 HD3 LYS A 26 3.553 2.711 -5.422 1.00 1.37 H new ATOM 0 HE2 LYS A 26 2.461 2.086 -7.582 1.00 1.36 H new ATOM 0 HE3 LYS A 26 1.103 3.128 -7.205 1.00 1.36 H new ATOM 0 HZ1 LYS A 26 2.671 4.224 -8.660 1.00 2.28 H new ATOM 0 HZ2 LYS A 26 2.606 5.026 -7.165 1.00 2.28 H new ATOM 0 HZ3 LYS A 26 3.921 4.016 -7.531 1.00 2.28 H new ATOM 376 N LYS A 27 1.195 -1.593 -4.193 1.00 0.41 N ATOM 377 CA LYS A 27 1.445 -2.928 -4.710 1.00 0.48 C ATOM 378 C LYS A 27 1.060 -2.900 -6.194 1.00 0.52 C ATOM 379 O LYS A 27 -0.091 -2.621 -6.501 1.00 0.84 O ATOM 380 CB LYS A 27 0.586 -3.890 -3.871 1.00 0.85 C ATOM 381 CG LYS A 27 1.197 -5.280 -3.677 1.00 1.35 C ATOM 382 CD LYS A 27 1.529 -6.028 -4.970 1.00 1.89 C ATOM 383 CE LYS A 27 0.293 -6.349 -5.821 1.00 2.78 C ATOM 384 NZ LYS A 27 -0.634 -7.283 -5.152 1.00 3.05 N ATOM 0 H LYS A 27 0.335 -1.181 -4.554 1.00 0.41 H new ATOM 0 HA LYS A 27 2.482 -3.257 -4.639 1.00 0.48 H new ATOM 0 HB2 LYS A 27 0.413 -3.443 -2.892 1.00 0.85 H new ATOM 0 HB3 LYS A 27 -0.388 -3.998 -4.349 1.00 0.85 H new ATOM 0 HG2 LYS A 27 2.109 -5.180 -3.089 1.00 1.35 H new ATOM 0 HG3 LYS A 27 0.505 -5.886 -3.092 1.00 1.35 H new ATOM 0 HD2 LYS A 27 2.222 -5.429 -5.560 1.00 1.89 H new ATOM 0 HD3 LYS A 27 2.042 -6.957 -4.722 1.00 1.89 H new ATOM 0 HE2 LYS A 27 -0.234 -5.423 -6.052 1.00 2.78 H new ATOM 0 HE3 LYS A 27 0.613 -6.779 -6.770 1.00 2.78 H new ATOM 0 HZ1 LYS A 27 -1.489 -7.399 -5.733 1.00 3.05 H new ATOM 0 HZ2 LYS A 27 -0.170 -8.206 -5.031 1.00 3.05 H new ATOM 0 HZ3 LYS A 27 -0.897 -6.903 -4.220 1.00 3.05 H new ATOM 398 N TYR A 28 1.998 -3.072 -7.131 1.00 0.41 N ATOM 399 CA TYR A 28 1.780 -2.646 -8.506 1.00 0.43 C ATOM 400 C TYR A 28 2.373 -3.611 -9.526 1.00 0.45 C ATOM 401 O TYR A 28 3.493 -4.089 -9.353 1.00 0.54 O ATOM 402 CB TYR A 28 2.357 -1.239 -8.684 1.00 0.53 C ATOM 403 CG TYR A 28 3.799 -1.021 -8.242 1.00 0.51 C ATOM 404 CD1 TYR A 28 4.108 -0.823 -6.882 1.00 1.78 C ATOM 405 CD2 TYR A 28 4.827 -0.934 -9.202 1.00 1.69 C ATOM 406 CE1 TYR A 28 5.430 -0.555 -6.486 1.00 1.73 C ATOM 407 CE2 TYR A 28 6.153 -0.694 -8.801 1.00 1.81 C ATOM 408 CZ TYR A 28 6.462 -0.548 -7.438 1.00 0.72 C ATOM 409 OH TYR A 28 7.764 -0.513 -7.034 1.00 0.95 O ATOM 0 H TYR A 28 2.907 -3.501 -6.959 1.00 0.41 H new ATOM 0 HA TYR A 28 0.706 -2.638 -8.692 1.00 0.43 H new ATOM 0 HB2 TYR A 28 2.282 -0.973 -9.738 1.00 0.53 H new ATOM 0 HB3 TYR A 28 1.725 -0.542 -8.134 1.00 0.53 H new ATOM 0 HD1 TYR A 28 3.325 -0.877 -6.140 1.00 1.78 H new ATOM 0 HD2 TYR A 28 4.595 -1.052 -10.250 1.00 1.69 H new ATOM 0 HE1 TYR A 28 5.652 -0.354 -5.448 1.00 1.73 H new ATOM 0 HE2 TYR A 28 6.935 -0.622 -9.542 1.00 1.81 H new ATOM 0 HH TYR A 28 8.350 -0.514 -7.819 1.00 0.95 H new ATOM 419 N TRP A 29 1.634 -3.871 -10.611 1.00 0.49 N ATOM 420 CA TRP A 29 2.124 -4.645 -11.729 1.00 0.58 C ATOM 421 C TRP A 29 1.427 -4.280 -13.037 1.00 0.65 C ATOM 422 O TRP A 29 0.403 -3.602 -13.055 1.00 0.69 O ATOM 423 CB TRP A 29 1.974 -6.137 -11.439 1.00 0.57 C ATOM 424 CG TRP A 29 0.607 -6.741 -11.582 1.00 0.64 C ATOM 425 CD1 TRP A 29 0.166 -7.453 -12.646 1.00 0.92 C ATOM 426 CD2 TRP A 29 -0.488 -6.757 -10.621 1.00 0.78 C ATOM 427 NE1 TRP A 29 -1.123 -7.892 -12.427 1.00 1.18 N ATOM 428 CE2 TRP A 29 -1.554 -7.540 -11.161 1.00 1.12 C ATOM 429 CE3 TRP A 29 -0.681 -6.198 -9.340 1.00 0.86 C ATOM 430 CZ2 TRP A 29 -2.729 -7.794 -10.438 1.00 1.43 C ATOM 431 CZ3 TRP A 29 -1.870 -6.423 -8.623 1.00 1.19 C ATOM 432 CH2 TRP A 29 -2.870 -7.260 -9.147 1.00 1.44 C ATOM 0 H TRP A 29 0.675 -3.543 -10.727 1.00 0.49 H new ATOM 0 HA TRP A 29 3.180 -4.406 -11.855 1.00 0.58 H new ATOM 0 HB2 TRP A 29 2.650 -6.677 -12.101 1.00 0.57 H new ATOM 0 HB3 TRP A 29 2.315 -6.317 -10.419 1.00 0.57 H new ATOM 0 HD1 TRP A 29 0.741 -7.649 -13.539 1.00 0.92 H new ATOM 0 HE1 TRP A 29 -1.683 -8.407 -13.107 1.00 1.18 H new ATOM 0 HE3 TRP A 29 0.096 -5.588 -8.903 1.00 0.86 H new ATOM 0 HZ2 TRP A 29 -3.517 -8.394 -10.870 1.00 1.43 H new ATOM 0 HZ3 TRP A 29 -2.015 -5.949 -7.663 1.00 1.19 H new ATOM 0 HH2 TRP A 29 -3.745 -7.492 -8.558 1.00 1.44 H new ATOM 443 N ARG A 30 2.017 -4.773 -14.122 1.00 0.72 N ATOM 444 CA ARG A 30 1.570 -4.747 -15.493 1.00 0.73 C ATOM 445 C ARG A 30 1.177 -6.176 -15.868 1.00 0.95 C ATOM 446 O ARG A 30 1.978 -7.087 -15.661 1.00 1.39 O ATOM 447 CB ARG A 30 2.722 -4.260 -16.398 1.00 1.05 C ATOM 448 CG ARG A 30 4.101 -4.022 -15.748 1.00 1.71 C ATOM 449 CD ARG A 30 4.774 -5.276 -15.154 1.00 3.03 C ATOM 450 NE ARG A 30 5.958 -5.727 -15.900 1.00 3.53 N ATOM 451 CZ ARG A 30 6.787 -6.689 -15.453 1.00 4.60 C ATOM 452 NH1 ARG A 30 6.577 -7.243 -14.251 1.00 5.25 N ATOM 453 NH2 ARG A 30 7.816 -7.090 -16.205 1.00 5.50 N ATOM 0 H ARG A 30 2.915 -5.249 -14.043 1.00 0.72 H new ATOM 0 HA ARG A 30 0.724 -4.072 -15.619 1.00 0.73 H new ATOM 0 HB2 ARG A 30 2.851 -4.990 -17.197 1.00 1.05 H new ATOM 0 HB3 ARG A 30 2.408 -3.327 -16.866 1.00 1.05 H new ATOM 0 HG2 ARG A 30 4.767 -3.592 -16.496 1.00 1.71 H new ATOM 0 HG3 ARG A 30 3.988 -3.281 -14.957 1.00 1.71 H new ATOM 0 HD2 ARG A 30 5.063 -5.067 -14.124 1.00 3.03 H new ATOM 0 HD3 ARG A 30 4.046 -6.087 -15.123 1.00 3.03 H new ATOM 0 HE ARG A 30 6.161 -5.290 -16.799 1.00 3.53 H new ATOM 0 HH11 ARG A 30 5.791 -6.936 -13.678 1.00 5.25 H new ATOM 0 HH12 ARG A 30 7.203 -7.972 -13.909 1.00 5.25 H new ATOM 0 HH21 ARG A 30 7.975 -6.667 -17.120 1.00 5.50 H new ATOM 0 HH22 ARG A 30 8.443 -7.819 -15.865 1.00 5.50 H new ATOM 467 N ASP A 31 -0.012 -6.381 -16.438 1.00 1.43 N ATOM 468 CA ASP A 31 -0.335 -7.595 -17.179 1.00 1.95 C ATOM 469 C ASP A 31 -1.159 -7.215 -18.412 1.00 1.82 C ATOM 470 O ASP A 31 -1.320 -6.033 -18.708 1.00 2.19 O ATOM 471 CB ASP A 31 -0.974 -8.676 -16.287 1.00 3.30 C ATOM 472 CG ASP A 31 -2.420 -8.417 -15.908 1.00 3.37 C ATOM 473 OD1 ASP A 31 -3.222 -8.104 -16.815 1.00 3.41 O ATOM 474 OD2 ASP A 31 -2.772 -8.670 -14.727 1.00 4.56 O ATOM 0 H ASP A 31 -0.777 -5.707 -16.397 1.00 1.43 H new ATOM 0 HA ASP A 31 0.581 -8.069 -17.532 1.00 1.95 H new ATOM 0 HB2 ASP A 31 -0.915 -9.634 -16.803 1.00 3.30 H new ATOM 0 HB3 ASP A 31 -0.385 -8.768 -15.374 1.00 3.30 H new ATOM 479 N HIS A 32 -1.647 -8.209 -19.159 1.00 2.89 N ATOM 480 CA HIS A 32 -2.258 -7.991 -20.465 1.00 3.09 C ATOM 481 C HIS A 32 -3.576 -7.216 -20.396 1.00 4.08 C ATOM 482 O HIS A 32 -3.992 -6.658 -21.407 1.00 4.69 O ATOM 483 CB HIS A 32 -2.442 -9.321 -21.204 1.00 4.09 C ATOM 484 CG HIS A 32 -1.966 -9.261 -22.636 1.00 4.67 C ATOM 485 ND1 HIS A 32 -0.761 -9.747 -23.112 1.00 6.02 N ATOM 486 CD2 HIS A 32 -2.599 -8.616 -23.663 1.00 5.00 C ATOM 487 CE1 HIS A 32 -0.672 -9.413 -24.414 1.00 7.04 C ATOM 488 NE2 HIS A 32 -1.777 -8.727 -24.769 1.00 6.51 N ATOM 0 H HIS A 32 -1.628 -9.187 -18.871 1.00 2.89 H new ATOM 0 HA HIS A 32 -1.567 -7.363 -21.028 1.00 3.09 H new ATOM 0 HB2 HIS A 32 -1.897 -10.104 -20.676 1.00 4.09 H new ATOM 0 HB3 HIS A 32 -3.496 -9.599 -21.187 1.00 4.09 H new ATOM 0 HD2 HIS A 32 -3.556 -8.117 -23.618 1.00 5.00 H new ATOM 0 HE1 HIS A 32 0.152 -9.656 -25.068 1.00 7.04 H new ATOM 0 HE2 HIS A 32 -1.973 -8.353 -25.697 1.00 6.51 H new ATOM 497 N ARG A 33 -4.209 -7.162 -19.219 1.00 5.14 N ATOM 498 CA ARG A 33 -5.329 -6.256 -18.978 1.00 6.30 C ATOM 499 C ARG A 33 -4.861 -4.802 -18.845 1.00 5.30 C ATOM 500 O ARG A 33 -5.611 -3.902 -19.216 1.00 5.74 O ATOM 501 CB ARG A 33 -6.113 -6.682 -17.731 1.00 7.94 C ATOM 502 CG ARG A 33 -6.957 -7.938 -18.016 1.00 9.22 C ATOM 503 CD ARG A 33 -7.578 -8.595 -16.769 1.00 11.29 C ATOM 504 NE ARG A 33 -6.711 -9.669 -16.252 1.00 12.72 N ATOM 505 CZ ARG A 33 -5.600 -9.483 -15.524 1.00 13.50 C ATOM 506 NH1 ARG A 33 -5.400 -8.345 -14.870 1.00 13.24 N ATOM 507 NH2 ARG A 33 -4.656 -10.421 -15.452 1.00 14.87 N ATOM 0 H ARG A 33 -3.960 -7.740 -18.416 1.00 5.14 H new ATOM 0 HA ARG A 33 -5.989 -6.315 -19.843 1.00 6.30 H new ATOM 0 HB2 ARG A 33 -5.422 -6.881 -16.912 1.00 7.94 H new ATOM 0 HB3 ARG A 33 -6.762 -5.868 -17.409 1.00 7.94 H new ATOM 0 HG2 ARG A 33 -7.758 -7.672 -18.706 1.00 9.22 H new ATOM 0 HG3 ARG A 33 -6.331 -8.672 -18.523 1.00 9.22 H new ATOM 0 HD2 ARG A 33 -7.732 -7.843 -15.995 1.00 11.29 H new ATOM 0 HD3 ARG A 33 -8.558 -9.002 -17.018 1.00 11.29 H new ATOM 0 HE ARG A 33 -6.977 -10.630 -16.465 1.00 12.72 H new ATOM 0 HH11 ARG A 33 -6.095 -7.600 -14.918 1.00 13.24 H new ATOM 0 HH12 ARG A 33 -4.551 -8.215 -14.320 1.00 13.24 H new ATOM 0 HH21 ARG A 33 -4.771 -11.300 -15.956 1.00 14.87 H new ATOM 0 HH22 ARG A 33 -3.818 -10.260 -14.893 1.00 14.87 H new ATOM 521 N GLY A 34 -3.648 -4.544 -18.345 1.00 4.09 N ATOM 522 CA GLY A 34 -3.136 -3.190 -18.171 1.00 3.21 C ATOM 523 C GLY A 34 -2.247 -3.095 -16.934 1.00 2.40 C ATOM 524 O GLY A 34 -1.765 -4.106 -16.421 1.00 2.54 O ATOM 0 H GLY A 34 -2.997 -5.272 -18.051 1.00 4.09 H new ATOM 0 HA2 GLY A 34 -2.569 -2.896 -19.054 1.00 3.21 H new ATOM 0 HA3 GLY A 34 -3.968 -2.492 -18.079 1.00 3.21 H new ATOM 528 N THR A 35 -2.038 -1.863 -16.457 1.00 1.90 N ATOM 529 CA THR A 35 -1.303 -1.583 -15.230 1.00 1.32 C ATOM 530 C THR A 35 -2.270 -1.656 -14.048 1.00 1.15 C ATOM 531 O THR A 35 -3.095 -0.758 -13.867 1.00 1.36 O ATOM 532 CB THR A 35 -0.606 -0.219 -15.306 1.00 1.95 C ATOM 533 OG1 THR A 35 0.125 -0.116 -16.513 1.00 3.23 O ATOM 534 CG2 THR A 35 0.383 -0.034 -14.148 1.00 1.38 C ATOM 0 H THR A 35 -2.382 -1.024 -16.923 1.00 1.90 H new ATOM 0 HA THR A 35 -0.520 -2.329 -15.094 1.00 1.32 H new ATOM 0 HB THR A 35 -1.382 0.545 -15.253 1.00 1.95 H new ATOM 0 HG1 THR A 35 0.566 0.758 -16.555 1.00 3.23 H new ATOM 0 HG21 THR A 35 0.861 0.942 -14.230 1.00 1.38 H new ATOM 0 HG22 THR A 35 -0.151 -0.098 -13.200 1.00 1.38 H new ATOM 0 HG23 THR A 35 1.143 -0.814 -14.190 1.00 1.38 H new ATOM 542 N ILE A 36 -2.174 -2.710 -13.237 1.00 0.86 N ATOM 543 CA ILE A 36 -2.958 -2.830 -12.025 1.00 0.80 C ATOM 544 C ILE A 36 -2.174 -2.212 -10.876 1.00 0.64 C ATOM 545 O ILE A 36 -1.160 -2.745 -10.422 1.00 0.79 O ATOM 546 CB ILE A 36 -3.405 -4.273 -11.760 1.00 0.84 C ATOM 547 CG1 ILE A 36 -4.302 -4.688 -12.941 1.00 1.16 C ATOM 548 CG2 ILE A 36 -4.193 -4.329 -10.439 1.00 1.07 C ATOM 549 CD1 ILE A 36 -4.983 -6.044 -12.775 1.00 2.26 C ATOM 0 H ILE A 36 -1.550 -3.498 -13.408 1.00 0.86 H new ATOM 0 HA ILE A 36 -3.892 -2.278 -12.136 1.00 0.80 H new ATOM 0 HB ILE A 36 -2.553 -4.947 -11.674 1.00 0.84 H new ATOM 0 HG12 ILE A 36 -5.068 -3.926 -13.083 1.00 1.16 H new ATOM 0 HG13 ILE A 36 -3.699 -4.707 -13.849 1.00 1.16 H new ATOM 0 HG21 ILE A 36 -4.512 -5.354 -10.249 1.00 1.07 H new ATOM 0 HG22 ILE A 36 -3.557 -3.989 -9.621 1.00 1.07 H new ATOM 0 HG23 ILE A 36 -5.069 -3.684 -10.510 1.00 1.07 H new ATOM 0 HD11 ILE A 36 -5.594 -6.254 -13.653 1.00 2.26 H new ATOM 0 HD12 ILE A 36 -4.226 -6.820 -12.665 1.00 2.26 H new ATOM 0 HD13 ILE A 36 -5.616 -6.027 -11.888 1.00 2.26 H new ATOM 561 N ILE A 37 -2.690 -1.077 -10.412 1.00 0.56 N ATOM 562 CA ILE A 37 -2.372 -0.478 -9.146 1.00 0.64 C ATOM 563 C ILE A 37 -3.204 -1.235 -8.110 1.00 0.65 C ATOM 564 O ILE A 37 -4.407 -1.392 -8.297 1.00 0.99 O ATOM 565 CB ILE A 37 -2.775 1.008 -9.239 1.00 1.04 C ATOM 566 CG1 ILE A 37 -2.033 1.782 -10.346 1.00 1.26 C ATOM 567 CG2 ILE A 37 -2.566 1.699 -7.898 1.00 1.29 C ATOM 568 CD1 ILE A 37 -0.512 1.851 -10.172 1.00 1.18 C ATOM 0 H ILE A 37 -3.372 -0.535 -10.943 1.00 0.56 H new ATOM 0 HA ILE A 37 -1.318 -0.531 -8.875 1.00 0.64 H new ATOM 0 HB ILE A 37 -3.832 1.017 -9.506 1.00 1.04 H new ATOM 0 HG12 ILE A 37 -2.254 1.316 -11.306 1.00 1.26 H new ATOM 0 HG13 ILE A 37 -2.427 2.798 -10.386 1.00 1.26 H new ATOM 0 HG21 ILE A 37 -2.855 2.747 -7.980 1.00 1.29 H new ATOM 0 HG22 ILE A 37 -3.178 1.212 -7.139 1.00 1.29 H new ATOM 0 HG23 ILE A 37 -1.516 1.633 -7.615 1.00 1.29 H new ATOM 0 HD11 ILE A 37 -0.077 2.414 -10.997 1.00 1.18 H new ATOM 0 HD12 ILE A 37 -0.276 2.346 -9.230 1.00 1.18 H new ATOM 0 HD13 ILE A 37 -0.100 0.842 -10.165 1.00 1.18 H new ATOM 580 N GLU A 38 -2.586 -1.698 -7.030 1.00 0.49 N ATOM 581 CA GLU A 38 -3.225 -2.226 -5.837 1.00 0.57 C ATOM 582 C GLU A 38 -2.518 -1.533 -4.668 1.00 0.51 C ATOM 583 O GLU A 38 -1.496 -0.860 -4.852 1.00 0.54 O ATOM 584 CB GLU A 38 -3.062 -3.753 -5.829 1.00 0.70 C ATOM 585 CG GLU A 38 -3.765 -4.546 -4.717 1.00 1.12 C ATOM 586 CD GLU A 38 -3.031 -5.857 -4.523 1.00 2.65 C ATOM 587 OE1 GLU A 38 -3.155 -6.748 -5.392 1.00 3.85 O ATOM 588 OE2 GLU A 38 -2.165 -5.919 -3.623 1.00 3.43 O ATOM 0 H GLU A 38 -1.568 -1.715 -6.962 1.00 0.49 H new ATOM 0 HA GLU A 38 -4.297 -2.036 -5.781 1.00 0.57 H new ATOM 0 HB2 GLU A 38 -3.419 -4.132 -6.787 1.00 0.70 H new ATOM 0 HB3 GLU A 38 -1.996 -3.975 -5.775 1.00 0.70 H new ATOM 0 HG2 GLU A 38 -3.770 -3.974 -3.789 1.00 1.12 H new ATOM 0 HG3 GLU A 38 -4.806 -4.730 -4.983 1.00 1.12 H new ATOM 595 N ARG A 39 -3.093 -1.601 -3.472 1.00 0.80 N ATOM 596 CA ARG A 39 -2.721 -0.708 -2.401 1.00 0.67 C ATOM 597 C ARG A 39 -3.298 -1.226 -1.096 1.00 0.63 C ATOM 598 O ARG A 39 -4.317 -1.915 -1.117 1.00 0.89 O ATOM 599 CB ARG A 39 -3.312 0.653 -2.759 1.00 0.90 C ATOM 600 CG ARG A 39 -2.946 1.710 -1.744 1.00 1.78 C ATOM 601 CD ARG A 39 -3.269 3.091 -2.294 1.00 1.45 C ATOM 602 NE ARG A 39 -2.139 3.620 -3.043 1.00 1.64 N ATOM 603 CZ ARG A 39 -1.875 3.554 -4.351 1.00 1.78 C ATOM 604 NH1 ARG A 39 -2.743 3.037 -5.208 1.00 1.96 N ATOM 605 NH2 ARG A 39 -0.729 4.033 -4.814 1.00 2.46 N ATOM 0 H ARG A 39 -3.821 -2.272 -3.228 1.00 0.80 H new ATOM 0 HA ARG A 39 -1.640 -0.636 -2.278 1.00 0.67 H new ATOM 0 HB2 ARG A 39 -2.956 0.956 -3.743 1.00 0.90 H new ATOM 0 HB3 ARG A 39 -4.397 0.572 -2.824 1.00 0.90 H new ATOM 0 HG2 ARG A 39 -3.494 1.541 -0.817 1.00 1.78 H new ATOM 0 HG3 ARG A 39 -1.885 1.644 -1.504 1.00 1.78 H new ATOM 0 HD2 ARG A 39 -4.146 3.036 -2.939 1.00 1.45 H new ATOM 0 HD3 ARG A 39 -3.518 3.766 -1.475 1.00 1.45 H new ATOM 0 HE ARG A 39 -1.444 4.116 -2.485 1.00 1.64 H new ATOM 0 HH11 ARG A 39 -3.637 2.678 -4.874 1.00 1.96 H new ATOM 0 HH12 ARG A 39 -2.517 2.998 -6.202 1.00 1.96 H new ATOM 0 HH21 ARG A 39 -0.054 4.449 -4.173 1.00 2.46 H new ATOM 0 HH22 ARG A 39 -0.522 3.985 -5.812 1.00 2.46 H new ATOM 619 N GLY A 40 -2.684 -0.874 0.033 1.00 0.44 N ATOM 620 CA GLY A 40 -3.267 -1.219 1.311 1.00 0.43 C ATOM 621 C GLY A 40 -2.436 -0.700 2.472 1.00 0.40 C ATOM 622 O GLY A 40 -1.613 0.207 2.320 1.00 0.42 O ATOM 0 H GLY A 40 -1.803 -0.362 0.081 1.00 0.44 H new ATOM 0 HA2 GLY A 40 -4.274 -0.808 1.373 1.00 0.43 H new ATOM 0 HA3 GLY A 40 -3.360 -2.302 1.387 1.00 0.43 H new ATOM 626 N CYS A 41 -2.686 -1.298 3.634 1.00 0.48 N ATOM 627 CA CYS A 41 -2.164 -0.893 4.926 1.00 0.40 C ATOM 628 C CYS A 41 -1.023 -1.787 5.369 1.00 0.39 C ATOM 629 O CYS A 41 -0.795 -2.864 4.818 1.00 0.60 O ATOM 630 CB CYS A 41 -3.322 -0.916 5.918 1.00 0.53 C ATOM 631 SG CYS A 41 -3.039 -0.921 7.694 1.00 1.10 S ATOM 0 H CYS A 41 -3.289 -2.118 3.698 1.00 0.48 H new ATOM 0 HA CYS A 41 -1.747 0.112 4.866 1.00 0.40 H new ATOM 0 HB2 CYS A 41 -3.944 -0.048 5.699 1.00 0.53 H new ATOM 0 HB3 CYS A 41 -3.917 -1.800 5.690 1.00 0.53 H new ATOM 636 N GLY A 42 -0.291 -1.279 6.349 1.00 0.33 N ATOM 637 CA GLY A 42 0.839 -1.967 6.945 1.00 0.45 C ATOM 638 C GLY A 42 2.016 -2.023 5.974 1.00 0.47 C ATOM 639 O GLY A 42 2.204 -1.125 5.151 1.00 0.51 O ATOM 0 H GLY A 42 -0.470 -0.362 6.758 1.00 0.33 H new ATOM 0 HA2 GLY A 42 1.140 -1.456 7.859 1.00 0.45 H new ATOM 0 HA3 GLY A 42 0.547 -2.978 7.227 1.00 0.45 H new ATOM 643 N CYS A 43 2.815 -3.091 6.072 1.00 0.49 N ATOM 644 CA CYS A 43 3.951 -3.344 5.191 1.00 0.56 C ATOM 645 C CYS A 43 4.133 -4.852 4.958 1.00 0.55 C ATOM 646 O CYS A 43 5.051 -5.455 5.510 1.00 0.58 O ATOM 647 CB CYS A 43 5.222 -2.731 5.789 1.00 0.61 C ATOM 648 SG CYS A 43 6.646 -2.953 4.699 1.00 0.99 S ATOM 0 H CYS A 43 2.685 -3.814 6.780 1.00 0.49 H new ATOM 0 HA CYS A 43 3.757 -2.876 4.226 1.00 0.56 H new ATOM 0 HB2 CYS A 43 5.064 -1.668 5.969 1.00 0.61 H new ATOM 0 HB3 CYS A 43 5.428 -3.191 6.756 1.00 0.61 H new ATOM 653 N PRO A 44 3.255 -5.494 4.172 1.00 0.58 N ATOM 654 CA PRO A 44 3.370 -6.910 3.851 1.00 0.58 C ATOM 655 C PRO A 44 4.430 -7.139 2.766 1.00 0.63 C ATOM 656 O PRO A 44 4.870 -6.199 2.105 1.00 0.73 O ATOM 657 CB PRO A 44 1.977 -7.306 3.358 1.00 0.66 C ATOM 658 CG PRO A 44 1.499 -6.028 2.668 1.00 0.75 C ATOM 659 CD PRO A 44 2.064 -4.923 3.563 1.00 0.65 C ATOM 0 HA PRO A 44 3.686 -7.507 4.707 1.00 0.58 H new ATOM 0 HB2 PRO A 44 2.014 -8.150 2.669 1.00 0.66 H new ATOM 0 HB3 PRO A 44 1.321 -7.594 4.180 1.00 0.66 H new ATOM 0 HG2 PRO A 44 1.877 -5.954 1.648 1.00 0.75 H new ATOM 0 HG3 PRO A 44 0.412 -5.983 2.609 1.00 0.75 H new ATOM 0 HD2 PRO A 44 2.307 -4.033 2.983 1.00 0.65 H new ATOM 0 HD3 PRO A 44 1.340 -4.622 4.321 1.00 0.65 H new ATOM 667 N LYS A 45 4.808 -8.406 2.561 1.00 0.65 N ATOM 668 CA LYS A 45 5.641 -8.850 1.449 1.00 0.67 C ATOM 669 C LYS A 45 4.760 -9.580 0.441 1.00 0.70 C ATOM 670 O LYS A 45 3.666 -10.040 0.769 1.00 0.93 O ATOM 671 CB LYS A 45 6.786 -9.724 1.978 1.00 0.97 C ATOM 672 CG LYS A 45 7.742 -10.300 0.919 1.00 1.03 C ATOM 673 CD LYS A 45 8.899 -11.094 1.549 1.00 1.82 C ATOM 674 CE LYS A 45 9.889 -10.204 2.321 1.00 3.03 C ATOM 675 NZ LYS A 45 11.072 -10.958 2.790 1.00 3.92 N ATOM 0 H LYS A 45 4.533 -9.167 3.183 1.00 0.65 H new ATOM 0 HA LYS A 45 6.100 -8.002 0.941 1.00 0.67 H new ATOM 0 HB2 LYS A 45 7.371 -9.134 2.683 1.00 0.97 H new ATOM 0 HB3 LYS A 45 6.354 -10.554 2.538 1.00 0.97 H new ATOM 0 HG2 LYS A 45 7.184 -10.949 0.243 1.00 1.03 H new ATOM 0 HG3 LYS A 45 8.147 -9.486 0.317 1.00 1.03 H new ATOM 0 HD2 LYS A 45 8.491 -11.845 2.225 1.00 1.82 H new ATOM 0 HD3 LYS A 45 9.435 -11.629 0.765 1.00 1.82 H new ATOM 0 HE2 LYS A 45 10.214 -9.384 1.680 1.00 3.03 H new ATOM 0 HE3 LYS A 45 9.382 -9.758 3.177 1.00 3.03 H new ATOM 0 HZ1 LYS A 45 11.710 -10.318 3.304 1.00 3.92 H new ATOM 0 HZ2 LYS A 45 10.767 -11.725 3.423 1.00 3.92 H new ATOM 0 HZ3 LYS A 45 11.572 -11.363 1.973 1.00 3.92 H new ATOM 689 N VAL A 46 5.246 -9.648 -0.795 1.00 0.61 N ATOM 690 CA VAL A 46 4.505 -10.119 -1.958 1.00 0.67 C ATOM 691 C VAL A 46 5.371 -11.053 -2.810 1.00 0.65 C ATOM 692 O VAL A 46 6.485 -11.400 -2.418 1.00 0.69 O ATOM 693 CB VAL A 46 3.962 -8.911 -2.744 1.00 0.74 C ATOM 694 CG1 VAL A 46 3.082 -8.033 -1.844 1.00 1.11 C ATOM 695 CG2 VAL A 46 5.077 -8.059 -3.362 1.00 0.62 C ATOM 0 H VAL A 46 6.200 -9.367 -1.021 1.00 0.61 H new ATOM 0 HA VAL A 46 3.647 -10.711 -1.639 1.00 0.67 H new ATOM 0 HB VAL A 46 3.365 -9.316 -3.562 1.00 0.74 H new ATOM 0 HG11 VAL A 46 2.708 -7.185 -2.417 1.00 1.11 H new ATOM 0 HG12 VAL A 46 2.241 -8.620 -1.473 1.00 1.11 H new ATOM 0 HG13 VAL A 46 3.671 -7.670 -1.002 1.00 1.11 H new ATOM 0 HG21 VAL A 46 4.637 -7.222 -3.904 1.00 0.62 H new ATOM 0 HG22 VAL A 46 5.725 -7.680 -2.572 1.00 0.62 H new ATOM 0 HG23 VAL A 46 5.662 -8.669 -4.050 1.00 0.62 H new ATOM 705 N LYS A 47 4.839 -11.483 -3.957 1.00 0.76 N ATOM 706 CA LYS A 47 5.501 -12.397 -4.879 1.00 0.84 C ATOM 707 C LYS A 47 6.411 -11.592 -5.825 1.00 0.70 C ATOM 708 O LYS A 47 6.222 -10.384 -5.959 1.00 0.60 O ATOM 709 CB LYS A 47 4.431 -13.193 -5.645 1.00 1.04 C ATOM 710 CG LYS A 47 3.317 -13.778 -4.759 1.00 1.89 C ATOM 711 CD LYS A 47 3.879 -14.697 -3.664 1.00 3.06 C ATOM 712 CE LYS A 47 2.741 -15.295 -2.823 1.00 3.86 C ATOM 713 NZ LYS A 47 3.242 -16.276 -1.835 1.00 5.08 N ATOM 0 H LYS A 47 3.913 -11.196 -4.274 1.00 0.76 H new ATOM 0 HA LYS A 47 6.129 -13.107 -4.340 1.00 0.84 H new ATOM 0 HB2 LYS A 47 3.979 -12.543 -6.394 1.00 1.04 H new ATOM 0 HB3 LYS A 47 4.917 -14.008 -6.182 1.00 1.04 H new ATOM 0 HG2 LYS A 47 2.755 -12.965 -4.298 1.00 1.89 H new ATOM 0 HG3 LYS A 47 2.617 -14.338 -5.379 1.00 1.89 H new ATOM 0 HD2 LYS A 47 4.462 -15.498 -4.118 1.00 3.06 H new ATOM 0 HD3 LYS A 47 4.556 -14.134 -3.022 1.00 3.06 H new ATOM 0 HE2 LYS A 47 2.214 -14.494 -2.304 1.00 3.86 H new ATOM 0 HE3 LYS A 47 2.019 -15.779 -3.481 1.00 3.86 H new ATOM 0 HZ1 LYS A 47 2.444 -16.656 -1.288 1.00 5.08 H new ATOM 0 HZ2 LYS A 47 3.723 -17.053 -2.331 1.00 5.08 H new ATOM 0 HZ3 LYS A 47 3.912 -15.809 -1.191 1.00 5.08 H new ATOM 727 N PRO A 48 7.412 -12.220 -6.461 1.00 0.82 N ATOM 728 CA PRO A 48 8.390 -11.511 -7.269 1.00 0.82 C ATOM 729 C PRO A 48 7.793 -11.130 -8.627 1.00 0.75 C ATOM 730 O PRO A 48 6.707 -11.578 -8.990 1.00 0.78 O ATOM 731 CB PRO A 48 9.574 -12.472 -7.390 1.00 1.06 C ATOM 732 CG PRO A 48 8.909 -13.847 -7.349 1.00 1.17 C ATOM 733 CD PRO A 48 7.713 -13.642 -6.417 1.00 1.05 C ATOM 0 HA PRO A 48 8.704 -10.567 -6.823 1.00 0.82 H new ATOM 0 HB2 PRO A 48 10.125 -12.318 -8.318 1.00 1.06 H new ATOM 0 HB3 PRO A 48 10.283 -12.343 -6.573 1.00 1.06 H new ATOM 0 HG2 PRO A 48 8.593 -14.169 -8.341 1.00 1.17 H new ATOM 0 HG3 PRO A 48 9.588 -14.609 -6.968 1.00 1.17 H new ATOM 0 HD2 PRO A 48 6.857 -14.233 -6.744 1.00 1.05 H new ATOM 0 HD3 PRO A 48 7.950 -13.960 -5.402 1.00 1.05 H new ATOM 741 N GLY A 49 8.491 -10.266 -9.372 1.00 0.74 N ATOM 742 CA GLY A 49 8.042 -9.764 -10.662 1.00 0.71 C ATOM 743 C GLY A 49 6.888 -8.758 -10.565 1.00 0.71 C ATOM 744 O GLY A 49 6.457 -8.220 -11.587 1.00 1.06 O ATOM 0 H GLY A 49 9.397 -9.894 -9.086 1.00 0.74 H new ATOM 0 HA2 GLY A 49 8.882 -9.291 -11.170 1.00 0.71 H new ATOM 0 HA3 GLY A 49 7.728 -10.605 -11.280 1.00 0.71 H new ATOM 748 N VAL A 50 6.417 -8.490 -9.343 1.00 0.62 N ATOM 749 CA VAL A 50 5.335 -7.592 -8.989 1.00 0.59 C ATOM 750 C VAL A 50 5.958 -6.547 -8.067 1.00 0.56 C ATOM 751 O VAL A 50 6.646 -6.908 -7.114 1.00 0.69 O ATOM 752 CB VAL A 50 4.248 -8.417 -8.276 1.00 0.64 C ATOM 753 CG1 VAL A 50 3.204 -7.546 -7.571 1.00 0.67 C ATOM 754 CG2 VAL A 50 3.563 -9.349 -9.283 1.00 0.78 C ATOM 0 H VAL A 50 6.820 -8.935 -8.518 1.00 0.62 H new ATOM 0 HA VAL A 50 4.869 -7.103 -9.844 1.00 0.59 H new ATOM 0 HB VAL A 50 4.744 -9.001 -7.501 1.00 0.64 H new ATOM 0 HG11 VAL A 50 2.465 -8.184 -7.087 1.00 0.67 H new ATOM 0 HG12 VAL A 50 3.694 -6.926 -6.821 1.00 0.67 H new ATOM 0 HG13 VAL A 50 2.709 -6.908 -8.303 1.00 0.67 H new ATOM 0 HG21 VAL A 50 2.794 -9.931 -8.775 1.00 0.78 H new ATOM 0 HG22 VAL A 50 3.105 -8.756 -10.075 1.00 0.78 H new ATOM 0 HG23 VAL A 50 4.302 -10.023 -9.716 1.00 0.78 H new ATOM 764 N GLY A 51 5.772 -5.259 -8.363 1.00 0.55 N ATOM 765 CA GLY A 51 6.367 -4.203 -7.590 1.00 0.59 C ATOM 766 C GLY A 51 5.600 -3.965 -6.306 1.00 0.44 C ATOM 767 O GLY A 51 4.409 -4.260 -6.186 1.00 0.43 O ATOM 0 H GLY A 51 5.204 -4.935 -9.146 1.00 0.55 H new ATOM 0 HA2 GLY A 51 7.401 -4.457 -7.357 1.00 0.59 H new ATOM 0 HA3 GLY A 51 6.389 -3.286 -8.179 1.00 0.59 H new ATOM 771 N ILE A 52 6.313 -3.375 -5.358 1.00 0.41 N ATOM 772 CA ILE A 52 5.840 -3.118 -4.011 1.00 0.32 C ATOM 773 C ILE A 52 6.613 -1.934 -3.446 1.00 0.35 C ATOM 774 O ILE A 52 7.769 -1.721 -3.816 1.00 0.46 O ATOM 775 CB ILE A 52 5.969 -4.402 -3.164 1.00 0.34 C ATOM 776 CG1 ILE A 52 5.303 -4.283 -1.779 1.00 0.47 C ATOM 777 CG2 ILE A 52 7.408 -4.936 -3.084 1.00 0.48 C ATOM 778 CD1 ILE A 52 6.226 -3.888 -0.620 1.00 1.51 C ATOM 0 H ILE A 52 7.268 -3.052 -5.513 1.00 0.41 H new ATOM 0 HA ILE A 52 4.783 -2.851 -4.001 1.00 0.32 H new ATOM 0 HB ILE A 52 5.402 -5.159 -3.706 1.00 0.34 H new ATOM 0 HG12 ILE A 52 4.501 -3.547 -1.846 1.00 0.47 H new ATOM 0 HG13 ILE A 52 4.839 -5.239 -1.538 1.00 0.47 H new ATOM 0 HG21 ILE A 52 7.428 -5.839 -2.474 1.00 0.48 H new ATOM 0 HG22 ILE A 52 7.766 -5.168 -4.087 1.00 0.48 H new ATOM 0 HG23 ILE A 52 8.052 -4.180 -2.634 1.00 0.48 H new ATOM 0 HD11 ILE A 52 5.649 -3.835 0.303 1.00 1.51 H new ATOM 0 HD12 ILE A 52 7.015 -4.633 -0.513 1.00 1.51 H new ATOM 0 HD13 ILE A 52 6.672 -2.915 -0.825 1.00 1.51 H new ATOM 790 N HIS A 53 5.979 -1.135 -2.586 1.00 0.33 N ATOM 791 CA HIS A 53 6.691 -0.206 -1.721 1.00 0.34 C ATOM 792 C HIS A 53 5.820 0.121 -0.518 1.00 0.35 C ATOM 793 O HIS A 53 4.651 0.445 -0.710 1.00 0.64 O ATOM 794 CB HIS A 53 7.065 1.084 -2.464 1.00 0.44 C ATOM 795 CG HIS A 53 8.056 1.891 -1.663 1.00 1.18 C ATOM 796 ND1 HIS A 53 9.406 1.604 -1.553 1.00 2.54 N ATOM 797 CD2 HIS A 53 7.727 2.763 -0.661 1.00 2.26 C ATOM 798 CE1 HIS A 53 9.886 2.288 -0.497 1.00 2.98 C ATOM 799 NE2 HIS A 53 8.882 2.993 0.059 1.00 2.79 N ATOM 0 H HIS A 53 4.965 -1.117 -2.473 1.00 0.33 H new ATOM 0 HA HIS A 53 7.618 -0.678 -1.396 1.00 0.34 H new ATOM 0 HB2 HIS A 53 7.490 0.839 -3.437 1.00 0.44 H new ATOM 0 HB3 HIS A 53 6.169 1.677 -2.647 1.00 0.44 H new ATOM 0 HD2 HIS A 53 6.753 3.189 -0.471 1.00 2.26 H new ATOM 0 HE1 HIS A 53 10.909 2.274 -0.152 1.00 2.98 H new ATOM 0 HE2 HIS A 53 8.962 3.597 0.877 1.00 2.79 H new ATOM 808 N CYS A 54 6.388 0.074 0.692 1.00 0.47 N ATOM 809 CA CYS A 54 5.725 0.468 1.926 1.00 0.45 C ATOM 810 C CYS A 54 6.501 1.575 2.627 1.00 0.55 C ATOM 811 O CYS A 54 7.648 1.858 2.272 1.00 0.75 O ATOM 812 CB CYS A 54 5.562 -0.735 2.852 1.00 0.82 C ATOM 813 SG CYS A 54 6.993 -1.063 3.907 1.00 1.97 S ATOM 0 H CYS A 54 7.345 -0.248 0.837 1.00 0.47 H new ATOM 0 HA CYS A 54 4.736 0.850 1.674 1.00 0.45 H new ATOM 0 HB2 CYS A 54 4.688 -0.576 3.484 1.00 0.82 H new ATOM 0 HB3 CYS A 54 5.361 -1.619 2.247 1.00 0.82 H new ATOM 818 N CYS A 55 5.865 2.214 3.605 1.00 0.62 N ATOM 819 CA CYS A 55 6.411 3.357 4.317 1.00 0.89 C ATOM 820 C CYS A 55 5.553 3.641 5.546 1.00 0.75 C ATOM 821 O CYS A 55 4.432 3.140 5.640 1.00 0.46 O ATOM 822 CB CYS A 55 6.511 4.574 3.391 1.00 1.13 C ATOM 823 SG CYS A 55 5.091 4.888 2.311 1.00 1.08 S ATOM 0 H CYS A 55 4.936 1.943 3.929 1.00 0.62 H new ATOM 0 HA CYS A 55 7.424 3.132 4.652 1.00 0.89 H new ATOM 0 HB2 CYS A 55 6.673 5.459 4.007 1.00 1.13 H new ATOM 0 HB3 CYS A 55 7.395 4.455 2.765 1.00 1.13 H new ATOM 828 N GLN A 56 6.113 4.389 6.505 1.00 1.05 N ATOM 829 CA GLN A 56 5.574 4.533 7.857 1.00 0.95 C ATOM 830 C GLN A 56 4.980 5.921 8.113 1.00 0.87 C ATOM 831 O GLN A 56 5.089 6.430 9.228 1.00 1.00 O ATOM 832 CB GLN A 56 6.658 4.213 8.897 1.00 1.16 C ATOM 833 CG GLN A 56 7.367 2.879 8.640 1.00 2.04 C ATOM 834 CD GLN A 56 8.194 2.456 9.849 1.00 2.86 C ATOM 835 OE1 GLN A 56 7.938 1.421 10.452 1.00 4.03 O ATOM 836 NE2 GLN A 56 9.185 3.261 10.224 1.00 3.34 N ATOM 0 H GLN A 56 6.971 4.921 6.357 1.00 1.05 H new ATOM 0 HA GLN A 56 4.756 3.819 7.952 1.00 0.95 H new ATOM 0 HB2 GLN A 56 7.397 5.015 8.901 1.00 1.16 H new ATOM 0 HB3 GLN A 56 6.206 4.192 9.889 1.00 1.16 H new ATOM 0 HG2 GLN A 56 6.629 2.109 8.413 1.00 2.04 H new ATOM 0 HG3 GLN A 56 8.013 2.969 7.767 1.00 2.04 H new ATOM 0 HE21 GLN A 56 9.373 4.116 9.701 1.00 3.34 H new ATOM 0 HE22 GLN A 56 9.757 3.023 11.035 1.00 3.34 H new ATOM 845 N SER A 57 4.370 6.550 7.106 1.00 0.80 N ATOM 846 CA SER A 57 3.755 7.870 7.229 1.00 0.73 C ATOM 847 C SER A 57 2.283 7.791 6.826 1.00 0.72 C ATOM 848 O SER A 57 1.886 6.904 6.069 1.00 0.80 O ATOM 849 CB SER A 57 4.525 8.917 6.402 1.00 0.84 C ATOM 850 OG SER A 57 5.495 8.313 5.564 1.00 1.54 O ATOM 0 H SER A 57 4.289 6.150 6.171 1.00 0.80 H new ATOM 0 HA SER A 57 3.805 8.193 8.269 1.00 0.73 H new ATOM 0 HB2 SER A 57 3.823 9.488 5.794 1.00 0.84 H new ATOM 0 HB3 SER A 57 5.013 9.624 7.073 1.00 0.84 H new ATOM 0 HG SER A 57 5.963 9.006 5.053 1.00 1.54 H new ATOM 856 N ASP A 58 1.474 8.724 7.337 1.00 0.68 N ATOM 857 CA ASP A 58 0.069 8.783 6.972 1.00 0.68 C ATOM 858 C ASP A 58 -0.048 8.998 5.473 1.00 0.76 C ATOM 859 O ASP A 58 0.683 9.811 4.907 1.00 0.87 O ATOM 860 CB ASP A 58 -0.651 9.902 7.722 1.00 0.73 C ATOM 861 CG ASP A 58 -2.130 9.694 7.804 1.00 1.68 C ATOM 862 OD1 ASP A 58 -2.508 8.821 8.618 1.00 2.60 O ATOM 863 OD2 ASP A 58 -2.831 10.440 7.089 1.00 3.15 O ATOM 0 H ASP A 58 1.772 9.441 7.999 1.00 0.68 H new ATOM 0 HA ASP A 58 -0.404 7.841 7.249 1.00 0.68 H new ATOM 0 HB2 ASP A 58 -0.244 9.976 8.730 1.00 0.73 H new ATOM 0 HB3 ASP A 58 -0.450 10.852 7.226 1.00 0.73 H new ATOM 868 N LYS A 59 -0.940 8.242 4.835 1.00 0.76 N ATOM 869 CA LYS A 59 -1.253 8.370 3.416 1.00 0.82 C ATOM 870 C LYS A 59 -0.025 8.235 2.501 1.00 0.85 C ATOM 871 O LYS A 59 -0.093 8.595 1.327 1.00 1.04 O ATOM 872 CB LYS A 59 -1.963 9.709 3.193 1.00 0.89 C ATOM 873 CG LYS A 59 -3.307 9.794 3.928 1.00 1.01 C ATOM 874 CD LYS A 59 -3.682 11.256 4.195 1.00 1.16 C ATOM 875 CE LYS A 59 -3.857 12.049 2.891 1.00 2.05 C ATOM 876 NZ LYS A 59 -4.070 13.485 3.150 1.00 2.70 N ATOM 0 H LYS A 59 -1.475 7.509 5.301 1.00 0.76 H new ATOM 0 HA LYS A 59 -1.905 7.541 3.141 1.00 0.82 H new ATOM 0 HB2 LYS A 59 -1.317 10.519 3.530 1.00 0.89 H new ATOM 0 HB3 LYS A 59 -2.127 9.856 2.125 1.00 0.89 H new ATOM 0 HG2 LYS A 59 -4.085 9.316 3.332 1.00 1.01 H new ATOM 0 HG3 LYS A 59 -3.248 9.250 4.871 1.00 1.01 H new ATOM 0 HD2 LYS A 59 -4.607 11.294 4.770 1.00 1.16 H new ATOM 0 HD3 LYS A 59 -2.908 11.724 4.804 1.00 1.16 H new ATOM 0 HE2 LYS A 59 -2.974 11.919 2.265 1.00 2.05 H new ATOM 0 HE3 LYS A 59 -4.705 11.650 2.334 1.00 2.05 H new ATOM 0 HZ1 LYS A 59 -4.184 13.988 2.247 1.00 2.70 H new ATOM 0 HZ2 LYS A 59 -4.926 13.610 3.726 1.00 2.70 H new ATOM 0 HZ3 LYS A 59 -3.250 13.871 3.660 1.00 2.70 H new ATOM 890 N CYS A 60 1.092 7.682 2.987 1.00 0.79 N ATOM 891 CA CYS A 60 2.375 7.731 2.283 1.00 0.76 C ATOM 892 C CYS A 60 2.425 6.869 1.017 1.00 0.91 C ATOM 893 O CYS A 60 3.474 6.776 0.385 1.00 1.59 O ATOM 894 CB CYS A 60 3.492 7.331 3.251 1.00 0.71 C ATOM 895 SG CYS A 60 3.592 5.555 3.583 1.00 0.80 S ATOM 0 H CYS A 60 1.130 7.189 3.879 1.00 0.79 H new ATOM 0 HA CYS A 60 2.512 8.757 1.940 1.00 0.76 H new ATOM 0 HB2 CYS A 60 4.446 7.667 2.845 1.00 0.71 H new ATOM 0 HB3 CYS A 60 3.345 7.857 4.194 1.00 0.71 H new ATOM 900 N ASN A 61 1.315 6.229 0.636 1.00 0.52 N ATOM 901 CA ASN A 61 1.251 5.221 -0.400 1.00 0.57 C ATOM 902 C ASN A 61 0.493 5.660 -1.655 1.00 0.82 C ATOM 903 O ASN A 61 0.097 4.771 -2.400 1.00 1.35 O ATOM 904 CB ASN A 61 0.635 3.941 0.193 1.00 0.40 C ATOM 905 CG ASN A 61 -0.859 4.047 0.516 1.00 0.46 C ATOM 906 OD1 ASN A 61 -1.407 5.136 0.696 1.00 0.73 O ATOM 907 ND2 ASN A 61 -1.535 2.907 0.610 1.00 0.38 N ATOM 0 H ASN A 61 0.408 6.414 1.064 1.00 0.52 H new ATOM 0 HA ASN A 61 2.271 5.039 -0.737 1.00 0.57 H new ATOM 0 HB2 ASN A 61 0.785 3.121 -0.510 1.00 0.40 H new ATOM 0 HB3 ASN A 61 1.174 3.682 1.105 1.00 0.40 H new ATOM 0 HD21 ASN A 61 -2.530 2.921 0.835 1.00 0.38 H new ATOM 0 HD22 ASN A 61 -1.059 2.018 0.457 1.00 0.38 H new ATOM 914 N TYR A 62 0.265 6.962 -1.882 1.00 0.63 N ATOM 915 CA TYR A 62 -0.610 7.527 -2.923 1.00 0.81 C ATOM 916 C TYR A 62 -0.481 6.850 -4.300 1.00 1.13 C ATOM 917 O TYR A 62 0.588 6.347 -4.634 1.00 1.76 O ATOM 918 CB TYR A 62 -0.344 9.037 -3.049 1.00 0.83 C ATOM 919 CG TYR A 62 -1.495 9.942 -3.463 1.00 1.06 C ATOM 920 CD1 TYR A 62 -2.268 9.669 -4.608 1.00 1.72 C ATOM 921 CD2 TYR A 62 -1.655 11.182 -2.812 1.00 2.20 C ATOM 922 CE1 TYR A 62 -3.311 10.534 -4.980 1.00 1.98 C ATOM 923 CE2 TYR A 62 -2.661 12.075 -3.218 1.00 2.54 C ATOM 924 CZ TYR A 62 -3.504 11.739 -4.288 1.00 1.93 C ATOM 925 OH TYR A 62 -4.513 12.576 -4.656 1.00 2.43 O ATOM 0 H TYR A 62 0.707 7.687 -1.317 1.00 0.63 H new ATOM 0 HA TYR A 62 -1.633 7.337 -2.599 1.00 0.81 H new ATOM 0 HB2 TYR A 62 0.027 9.390 -2.087 1.00 0.83 H new ATOM 0 HB3 TYR A 62 0.462 9.173 -3.770 1.00 0.83 H new ATOM 0 HD1 TYR A 62 -2.058 8.792 -5.202 1.00 1.72 H new ATOM 0 HD2 TYR A 62 -1.000 11.448 -1.996 1.00 2.20 H new ATOM 0 HE1 TYR A 62 -3.964 10.271 -5.799 1.00 1.98 H new ATOM 0 HE2 TYR A 62 -2.785 13.018 -2.707 1.00 2.54 H new ATOM 0 HH TYR A 62 -4.511 13.366 -4.076 1.00 2.43 H new TER 935 TYR A 62