USER MOD reduce.3.24.130724 H: found=0, std=0, add=605, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 606 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 13 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 174:sc= 1.19 (180deg=1.07) USER MOD Single : A 4 GLN : amide:sc= 0.537 K(o=0.54,f=-8.7!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0221) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 89:sc= 0.00108 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 MET CE :methyl 177:sc= -0.451 (180deg=-0.478) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 TYR OH : rot -130:sc= 0 USER MOD Single : A 33 HIS : no HE2:sc= 0.47 K(o=0.47,f=-2.7!) USER MOD Single : A 37 ASN : amide:sc= 0.215 X(o=0.22,f=-0.11) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 LYS NZ :NH3+ -149:sc= -1.28 (180deg=-3.03!) USER MOD Single : A 46 LYS NZ :NH3+ -165:sc= -0.0321 (180deg=-0.232) USER MOD Single : A 48 LYS NZ :NH3+ -164:sc= 0 (180deg=-0.106) USER MOD Single : A 51 LYS NZ :NH3+ -172:sc= 0.62 (180deg=0.443) USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 58 THR OG1 : rot -78:sc= 1.13 USER MOD Single : A 60 SER OG : rot -21:sc= 0.703 USER MOD Single : A 61 GLN : amide:sc= -0.602 K(o=-0.6,f=-1.3) USER MOD Single : A 62 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 TYR OH : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 TYR OH : rot 180:sc= 0 USER MOD Single : A 71 HIS : no HE2:sc= -0.78 K(o=-0.78,f=-1.7) USER MOD Single : A 76 GLN : amide:sc= 1.11 K(o=1.1,f=-0.016) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 10.815 8.406 -2.706 1.00 14.57 N ATOM 2 CA ALA A 2 11.740 9.350 -2.066 1.00 13.98 C ATOM 3 C ALA A 2 11.283 9.672 -0.636 1.00 12.06 C ATOM 4 O ALA A 2 11.628 8.947 0.294 1.00 12.33 O ATOM 5 CB ALA A 2 11.943 10.602 -2.928 1.00 14.80 C ATOM 0 HA ALA A 2 12.719 8.878 -1.984 1.00 13.98 H new ATOM 0 HB1 ALA A 2 12.633 11.281 -2.427 1.00 14.80 H new ATOM 0 HB2 ALA A 2 12.355 10.315 -3.895 1.00 14.80 H new ATOM 0 HB3 ALA A 2 10.985 11.101 -3.076 1.00 14.80 H new ATOM 13 N LYS A 3 10.517 10.746 -0.425 1.00 10.49 N ATOM 14 CA LYS A 3 9.906 11.030 0.870 1.00 8.85 C ATOM 15 C LYS A 3 8.795 10.012 1.146 1.00 7.52 C ATOM 16 O LYS A 3 8.283 9.403 0.208 1.00 7.58 O ATOM 17 CB LYS A 3 9.388 12.478 0.934 1.00 8.13 C ATOM 18 CG LYS A 3 8.344 12.875 -0.126 1.00 8.23 C ATOM 19 CD LYS A 3 8.960 13.321 -1.465 1.00 9.55 C ATOM 20 CE LYS A 3 8.452 12.447 -2.623 1.00 10.42 C ATOM 21 NZ LYS A 3 8.986 12.878 -3.935 1.00 11.90 N ATOM 0 H LYS A 3 10.306 11.437 -1.144 1.00 10.49 H new ATOM 0 HA LYS A 3 10.661 10.934 1.651 1.00 8.85 H new ATOM 0 HB2 LYS A 3 8.954 12.643 1.920 1.00 8.13 H new ATOM 0 HB3 LYS A 3 10.241 13.151 0.844 1.00 8.13 H new ATOM 0 HG2 LYS A 3 7.681 12.028 -0.305 1.00 8.23 H new ATOM 0 HG3 LYS A 3 7.729 13.684 0.268 1.00 8.23 H new ATOM 0 HD2 LYS A 3 8.709 14.365 -1.655 1.00 9.55 H new ATOM 0 HD3 LYS A 3 10.047 13.260 -1.408 1.00 9.55 H new ATOM 0 HE2 LYS A 3 8.735 11.410 -2.442 1.00 10.42 H new ATOM 0 HE3 LYS A 3 7.363 12.481 -2.649 1.00 10.42 H new ATOM 0 HZ1 LYS A 3 8.697 12.199 -4.668 1.00 11.90 H new ATOM 0 HZ2 LYS A 3 8.612 13.820 -4.169 1.00 11.90 H new ATOM 0 HZ3 LYS A 3 10.024 12.919 -3.891 1.00 11.90 H new ATOM 35 N GLN A 4 8.416 9.810 2.409 1.00 6.94 N ATOM 36 CA GLN A 4 7.312 8.917 2.733 1.00 5.99 C ATOM 37 C GLN A 4 6.041 9.425 2.064 1.00 3.98 C ATOM 38 O GLN A 4 5.653 10.567 2.301 1.00 3.95 O ATOM 39 CB GLN A 4 7.105 8.845 4.252 1.00 6.88 C ATOM 40 CG GLN A 4 6.453 7.528 4.675 1.00 7.67 C ATOM 41 CD GLN A 4 5.052 7.293 4.118 1.00 7.63 C ATOM 42 OE1 GLN A 4 4.813 6.265 3.488 1.00 8.31 O ATOM 43 NE2 GLN A 4 4.138 8.235 4.305 1.00 7.48 N ATOM 0 H GLN A 4 8.856 10.251 3.216 1.00 6.94 H new ATOM 0 HA GLN A 4 7.547 7.917 2.368 1.00 5.99 H new ATOM 0 HB2 GLN A 4 8.066 8.953 4.755 1.00 6.88 H new ATOM 0 HB3 GLN A 4 6.481 9.679 4.574 1.00 6.88 H new ATOM 0 HG2 GLN A 4 7.095 6.705 4.361 1.00 7.67 H new ATOM 0 HG3 GLN A 4 6.405 7.497 5.763 1.00 7.67 H new ATOM 0 HE21 GLN A 4 4.372 9.075 4.833 1.00 7.48 H new ATOM 0 HE22 GLN A 4 3.200 8.119 3.920 1.00 7.48 H new ATOM 52 N ASP A 5 5.393 8.576 1.272 1.00 3.44 N ATOM 53 CA ASP A 5 4.102 8.876 0.682 1.00 2.43 C ATOM 54 C ASP A 5 3.431 7.545 0.325 1.00 2.30 C ATOM 55 O ASP A 5 3.661 7.016 -0.758 1.00 3.86 O ATOM 56 CB ASP A 5 4.323 9.783 -0.540 1.00 4.23 C ATOM 57 CG ASP A 5 3.081 10.546 -0.962 1.00 5.26 C ATOM 58 OD1 ASP A 5 2.125 10.642 -0.173 1.00 5.39 O ATOM 59 OD2 ASP A 5 3.092 11.076 -2.094 1.00 6.77 O ATOM 0 H ASP A 5 5.755 7.656 1.023 1.00 3.44 H new ATOM 0 HA ASP A 5 3.445 9.411 1.367 1.00 2.43 H new ATOM 0 HB2 ASP A 5 5.118 10.494 -0.315 1.00 4.23 H new ATOM 0 HB3 ASP A 5 4.667 9.175 -1.376 1.00 4.23 H new ATOM 64 N TYR A 6 2.657 6.971 1.253 1.00 0.95 N ATOM 65 CA TYR A 6 1.948 5.695 1.120 1.00 0.84 C ATOM 66 C TYR A 6 2.910 4.544 0.802 1.00 0.93 C ATOM 67 O TYR A 6 2.526 3.568 0.163 1.00 1.61 O ATOM 68 CB TYR A 6 0.790 5.775 0.098 1.00 1.21 C ATOM 69 CG TYR A 6 -0.269 6.855 0.296 1.00 1.75 C ATOM 70 CD1 TYR A 6 0.093 8.208 0.204 1.00 2.07 C ATOM 71 CD2 TYR A 6 -1.640 6.525 0.342 1.00 3.15 C ATOM 72 CE1 TYR A 6 -0.873 9.216 0.187 1.00 2.63 C ATOM 73 CE2 TYR A 6 -2.617 7.539 0.286 1.00 3.69 C ATOM 74 CZ TYR A 6 -2.230 8.889 0.241 1.00 3.08 C ATOM 75 OH TYR A 6 -3.150 9.882 0.085 1.00 3.76 O ATOM 0 H TYR A 6 2.501 7.406 2.162 1.00 0.95 H new ATOM 0 HA TYR A 6 1.497 5.481 2.089 1.00 0.84 H new ATOM 0 HB2 TYR A 6 1.227 5.914 -0.891 1.00 1.21 H new ATOM 0 HB3 TYR A 6 0.284 4.809 0.091 1.00 1.21 H new ATOM 0 HD1 TYR A 6 1.138 8.474 0.145 1.00 2.07 H new ATOM 0 HD2 TYR A 6 -1.942 5.491 0.420 1.00 3.15 H new ATOM 0 HE1 TYR A 6 -0.570 10.251 0.132 1.00 2.63 H new ATOM 0 HE2 TYR A 6 -3.665 7.278 0.278 1.00 3.69 H new ATOM 0 HH TYR A 6 -4.052 9.504 0.145 1.00 3.76 H new ATOM 85 N TYR A 7 4.156 4.633 1.273 1.00 0.82 N ATOM 86 CA TYR A 7 5.176 3.613 1.070 1.00 0.88 C ATOM 87 C TYR A 7 5.384 2.853 2.380 1.00 0.95 C ATOM 88 O TYR A 7 5.233 1.635 2.416 1.00 1.27 O ATOM 89 CB TYR A 7 6.480 4.242 0.556 1.00 0.93 C ATOM 90 CG TYR A 7 6.618 4.371 -0.958 1.00 1.79 C ATOM 91 CD1 TYR A 7 5.524 4.707 -1.781 1.00 2.79 C ATOM 92 CD2 TYR A 7 7.882 4.197 -1.547 1.00 2.97 C ATOM 93 CE1 TYR A 7 5.722 4.966 -3.148 1.00 3.77 C ATOM 94 CE2 TYR A 7 8.081 4.450 -2.915 1.00 4.08 C ATOM 95 CZ TYR A 7 7.004 4.870 -3.709 1.00 4.18 C ATOM 96 OH TYR A 7 7.198 5.238 -5.005 1.00 5.32 O ATOM 0 H TYR A 7 4.486 5.432 1.815 1.00 0.82 H new ATOM 0 HA TYR A 7 4.848 2.907 0.307 1.00 0.88 H new ATOM 0 HB2 TYR A 7 6.576 5.235 0.994 1.00 0.93 H new ATOM 0 HB3 TYR A 7 7.315 3.648 0.926 1.00 0.93 H new ATOM 0 HD1 TYR A 7 4.531 4.766 -1.360 1.00 2.79 H new ATOM 0 HD2 TYR A 7 8.711 3.864 -0.940 1.00 2.97 H new ATOM 0 HE1 TYR A 7 4.883 5.240 -3.770 1.00 3.77 H new ATOM 0 HE2 TYR A 7 9.060 4.321 -3.353 1.00 4.08 H new ATOM 0 HH TYR A 7 8.141 5.114 -5.243 1.00 5.32 H new ATOM 106 N GLU A 8 5.698 3.537 3.482 1.00 0.89 N ATOM 107 CA GLU A 8 5.970 2.910 4.759 1.00 1.05 C ATOM 108 C GLU A 8 4.730 2.185 5.277 1.00 0.98 C ATOM 109 O GLU A 8 4.830 1.210 6.018 1.00 1.04 O ATOM 110 CB GLU A 8 6.400 4.016 5.724 1.00 1.23 C ATOM 111 CG GLU A 8 7.763 3.712 6.320 1.00 1.53 C ATOM 112 CD GLU A 8 8.868 3.546 5.291 1.00 2.90 C ATOM 113 OE1 GLU A 8 9.119 4.518 4.553 1.00 3.82 O ATOM 114 OE2 GLU A 8 9.500 2.466 5.317 1.00 4.15 O ATOM 0 H GLU A 8 5.769 4.554 3.504 1.00 0.89 H new ATOM 0 HA GLU A 8 6.758 2.163 4.662 1.00 1.05 H new ATOM 0 HB2 GLU A 8 6.432 4.971 5.199 1.00 1.23 H new ATOM 0 HB3 GLU A 8 5.664 4.116 6.521 1.00 1.23 H new ATOM 0 HG2 GLU A 8 8.036 4.516 7.004 1.00 1.53 H new ATOM 0 HG3 GLU A 8 7.693 2.800 6.912 1.00 1.53 H new ATOM 121 N ILE A 9 3.564 2.663 4.858 1.00 0.90 N ATOM 122 CA ILE A 9 2.285 2.014 5.045 1.00 0.89 C ATOM 123 C ILE A 9 2.381 0.543 4.606 1.00 0.93 C ATOM 124 O ILE A 9 1.862 -0.347 5.278 1.00 1.16 O ATOM 125 CB ILE A 9 1.222 2.854 4.306 1.00 0.83 C ATOM 126 CG1 ILE A 9 1.250 4.278 4.905 1.00 1.01 C ATOM 127 CG2 ILE A 9 -0.177 2.239 4.423 1.00 0.86 C ATOM 128 CD1 ILE A 9 0.070 5.151 4.495 1.00 0.95 C ATOM 0 H ILE A 9 3.488 3.550 4.359 1.00 0.90 H new ATOM 0 HA ILE A 9 1.983 1.971 6.091 1.00 0.89 H new ATOM 0 HB ILE A 9 1.454 2.881 3.241 1.00 0.83 H new ATOM 0 HG12 ILE A 9 1.271 4.202 5.992 1.00 1.01 H new ATOM 0 HG13 ILE A 9 2.174 4.770 4.601 1.00 1.01 H new ATOM 0 HG21 ILE A 9 -0.894 2.862 3.889 1.00 0.86 H new ATOM 0 HG22 ILE A 9 -0.172 1.239 3.990 1.00 0.86 H new ATOM 0 HG23 ILE A 9 -0.461 2.178 5.474 1.00 0.86 H new ATOM 0 HD11 ILE A 9 0.166 6.133 4.958 1.00 0.95 H new ATOM 0 HD12 ILE A 9 0.058 5.261 3.411 1.00 0.95 H new ATOM 0 HD13 ILE A 9 -0.859 4.685 4.823 1.00 0.95 H new ATOM 140 N LEU A 10 3.078 0.280 3.499 1.00 0.83 N ATOM 141 CA LEU A 10 3.402 -1.032 2.976 1.00 0.92 C ATOM 142 C LEU A 10 4.771 -1.551 3.435 1.00 1.11 C ATOM 143 O LEU A 10 5.049 -2.750 3.378 1.00 1.62 O ATOM 144 CB LEU A 10 3.166 -1.064 1.459 1.00 1.05 C ATOM 145 CG LEU A 10 2.511 0.176 0.834 1.00 1.11 C ATOM 146 CD1 LEU A 10 2.549 0.050 -0.688 1.00 1.74 C ATOM 147 CD2 LEU A 10 1.048 0.278 1.288 1.00 2.44 C ATOM 0 H LEU A 10 3.450 1.028 2.914 1.00 0.83 H new ATOM 0 HA LEU A 10 2.717 -1.759 3.412 1.00 0.92 H new ATOM 0 HB2 LEU A 10 4.126 -1.224 0.969 1.00 1.05 H new ATOM 0 HB3 LEU A 10 2.543 -1.929 1.230 1.00 1.05 H new ATOM 0 HG LEU A 10 3.053 1.067 1.151 1.00 1.11 H new ATOM 0 HD11 LEU A 10 2.085 0.928 -1.137 1.00 1.74 H new ATOM 0 HD12 LEU A 10 3.584 -0.024 -1.021 1.00 1.74 H new ATOM 0 HD13 LEU A 10 2.005 -0.844 -0.993 1.00 1.74 H new ATOM 0 HD21 LEU A 10 0.589 1.160 0.841 1.00 2.44 H new ATOM 0 HD22 LEU A 10 0.506 -0.613 0.972 1.00 2.44 H new ATOM 0 HD23 LEU A 10 1.009 0.360 2.374 1.00 2.44 H new ATOM 159 N GLY A 11 5.627 -0.662 3.928 1.00 0.93 N ATOM 160 CA GLY A 11 6.862 -1.034 4.593 1.00 1.09 C ATOM 161 C GLY A 11 7.806 -1.525 3.514 1.00 1.06 C ATOM 162 O GLY A 11 8.015 -2.729 3.348 1.00 1.26 O ATOM 0 H GLY A 11 5.478 0.346 3.875 1.00 0.93 H new ATOM 0 HA2 GLY A 11 7.289 -0.182 5.122 1.00 1.09 H new ATOM 0 HA3 GLY A 11 6.683 -1.813 5.335 1.00 1.09 H new ATOM 166 N VAL A 12 8.292 -0.583 2.714 1.00 0.95 N ATOM 167 CA VAL A 12 8.925 -0.859 1.446 1.00 1.02 C ATOM 168 C VAL A 12 10.028 0.161 1.232 1.00 1.09 C ATOM 169 O VAL A 12 10.098 1.161 1.947 1.00 1.16 O ATOM 170 CB VAL A 12 7.831 -0.875 0.367 1.00 1.04 C ATOM 171 CG1 VAL A 12 7.165 0.462 0.021 1.00 1.12 C ATOM 172 CG2 VAL A 12 8.260 -1.598 -0.896 1.00 1.26 C ATOM 0 H VAL A 12 8.252 0.411 2.940 1.00 0.95 H new ATOM 0 HA VAL A 12 9.409 -1.835 1.406 1.00 1.02 H new ATOM 0 HB VAL A 12 7.046 -1.444 0.866 1.00 1.04 H new ATOM 0 HG11 VAL A 12 6.414 0.305 -0.753 1.00 1.12 H new ATOM 0 HG12 VAL A 12 6.688 0.872 0.911 1.00 1.12 H new ATOM 0 HG13 VAL A 12 7.919 1.161 -0.341 1.00 1.12 H new ATOM 0 HG21 VAL A 12 7.447 -1.577 -1.621 1.00 1.26 H new ATOM 0 HG22 VAL A 12 9.136 -1.105 -1.318 1.00 1.26 H new ATOM 0 HG23 VAL A 12 8.506 -2.633 -0.657 1.00 1.26 H new ATOM 182 N SER A 13 10.925 -0.126 0.296 1.00 1.23 N ATOM 183 CA SER A 13 12.030 0.773 0.018 1.00 1.46 C ATOM 184 C SER A 13 11.468 2.141 -0.357 1.00 1.44 C ATOM 185 O SER A 13 10.523 2.228 -1.135 1.00 1.69 O ATOM 186 CB SER A 13 12.908 0.219 -1.107 1.00 1.72 C ATOM 187 OG SER A 13 13.993 1.104 -1.331 1.00 2.39 O ATOM 0 H SER A 13 10.907 -0.969 -0.278 1.00 1.23 H new ATOM 0 HA SER A 13 12.656 0.868 0.906 1.00 1.46 H new ATOM 0 HB2 SER A 13 13.279 -0.771 -0.841 1.00 1.72 H new ATOM 0 HB3 SER A 13 12.322 0.105 -2.019 1.00 1.72 H new ATOM 0 HG SER A 13 14.559 0.752 -2.050 1.00 2.39 H new ATOM 193 N LYS A 14 12.068 3.221 0.141 1.00 1.48 N ATOM 194 CA LYS A 14 11.617 4.554 -0.210 1.00 1.58 C ATOM 195 C LYS A 14 11.836 4.870 -1.694 1.00 1.89 C ATOM 196 O LYS A 14 11.343 5.891 -2.165 1.00 2.63 O ATOM 197 CB LYS A 14 12.224 5.618 0.707 1.00 1.90 C ATOM 198 CG LYS A 14 11.624 5.591 2.123 1.00 2.55 C ATOM 199 CD LYS A 14 12.218 4.532 3.058 1.00 3.93 C ATOM 200 CE LYS A 14 13.748 4.602 3.192 1.00 4.38 C ATOM 201 NZ LYS A 14 14.230 5.960 3.519 1.00 4.37 N ATOM 0 H LYS A 14 12.860 3.194 0.783 1.00 1.48 H new ATOM 0 HA LYS A 14 10.539 4.576 -0.049 1.00 1.58 H new ATOM 0 HB2 LYS A 14 13.302 5.466 0.770 1.00 1.90 H new ATOM 0 HB3 LYS A 14 12.066 6.603 0.268 1.00 1.90 H new ATOM 0 HG2 LYS A 14 11.760 6.572 2.578 1.00 2.55 H new ATOM 0 HG3 LYS A 14 10.550 5.422 2.043 1.00 2.55 H new ATOM 0 HD2 LYS A 14 11.772 4.644 4.046 1.00 3.93 H new ATOM 0 HD3 LYS A 14 11.941 3.543 2.693 1.00 3.93 H new ATOM 0 HE2 LYS A 14 14.073 3.909 3.968 1.00 4.38 H new ATOM 0 HE3 LYS A 14 14.206 4.273 2.259 1.00 4.38 H new ATOM 0 HZ1 LYS A 14 15.251 5.928 3.714 1.00 4.37 H new ATOM 0 HZ2 LYS A 14 14.051 6.595 2.715 1.00 4.37 H new ATOM 0 HZ3 LYS A 14 13.728 6.314 4.358 1.00 4.37 H new ATOM 215 N THR A 15 12.541 4.016 -2.438 1.00 1.96 N ATOM 216 CA THR A 15 12.615 4.069 -3.891 1.00 2.43 C ATOM 217 C THR A 15 12.089 2.746 -4.461 1.00 1.95 C ATOM 218 O THR A 15 12.672 2.167 -5.380 1.00 2.40 O ATOM 219 CB THR A 15 14.059 4.385 -4.311 1.00 3.36 C ATOM 220 OG1 THR A 15 14.969 3.677 -3.490 1.00 3.58 O ATOM 221 CG2 THR A 15 14.353 5.882 -4.175 1.00 3.83 C ATOM 0 H THR A 15 13.086 3.254 -2.035 1.00 1.96 H new ATOM 0 HA THR A 15 11.989 4.864 -4.296 1.00 2.43 H new ATOM 0 HB THR A 15 14.175 4.085 -5.352 1.00 3.36 H new ATOM 0 HG1 THR A 15 15.887 3.883 -3.766 1.00 3.58 H new ATOM 0 HG21 THR A 15 15.381 6.080 -4.478 1.00 3.83 H new ATOM 0 HG22 THR A 15 13.672 6.446 -4.812 1.00 3.83 H new ATOM 0 HG23 THR A 15 14.216 6.187 -3.138 1.00 3.83 H new ATOM 229 N ALA A 16 11.002 2.227 -3.893 1.00 1.32 N ATOM 230 CA ALA A 16 10.368 1.009 -4.368 1.00 1.22 C ATOM 231 C ALA A 16 10.009 1.133 -5.843 1.00 1.23 C ATOM 232 O ALA A 16 9.389 2.115 -6.250 1.00 1.53 O ATOM 233 CB ALA A 16 9.082 0.763 -3.579 1.00 1.75 C ATOM 0 H ALA A 16 10.538 2.645 -3.087 1.00 1.32 H new ATOM 0 HA ALA A 16 11.066 0.183 -4.231 1.00 1.22 H new ATOM 0 HB1 ALA A 16 8.606 -0.151 -3.935 1.00 1.75 H new ATOM 0 HB2 ALA A 16 9.319 0.660 -2.520 1.00 1.75 H new ATOM 0 HB3 ALA A 16 8.403 1.604 -3.719 1.00 1.75 H new ATOM 239 N GLU A 17 10.408 0.156 -6.654 1.00 1.24 N ATOM 240 CA GLU A 17 9.764 -0.071 -7.922 1.00 1.29 C ATOM 241 C GLU A 17 8.353 -0.558 -7.579 1.00 1.19 C ATOM 242 O GLU A 17 8.160 -1.191 -6.537 1.00 1.12 O ATOM 243 CB GLU A 17 10.551 -1.152 -8.679 1.00 1.43 C ATOM 244 CG GLU A 17 10.589 -0.842 -10.170 1.00 1.64 C ATOM 245 CD GLU A 17 9.207 -0.929 -10.772 1.00 2.34 C ATOM 246 OE1 GLU A 17 8.657 -2.047 -10.768 1.00 2.73 O ATOM 247 OE2 GLU A 17 8.667 0.121 -11.177 1.00 3.94 O ATOM 0 H GLU A 17 11.174 -0.484 -6.446 1.00 1.24 H new ATOM 0 HA GLU A 17 9.725 0.818 -8.552 1.00 1.29 H new ATOM 0 HB2 GLU A 17 11.567 -1.211 -8.288 1.00 1.43 H new ATOM 0 HB3 GLU A 17 10.090 -2.126 -8.516 1.00 1.43 H new ATOM 0 HG2 GLU A 17 10.997 0.156 -10.328 1.00 1.64 H new ATOM 0 HG3 GLU A 17 11.255 -1.542 -10.675 1.00 1.64 H new ATOM 254 N GLU A 18 7.380 -0.338 -8.453 1.00 1.26 N ATOM 255 CA GLU A 18 6.055 -0.877 -8.242 1.00 1.23 C ATOM 256 C GLU A 18 6.078 -2.394 -8.096 1.00 1.17 C ATOM 257 O GLU A 18 5.264 -2.963 -7.373 1.00 1.17 O ATOM 258 CB GLU A 18 5.138 -0.460 -9.369 1.00 1.44 C ATOM 259 CG GLU A 18 5.079 1.066 -9.435 1.00 2.52 C ATOM 260 CD GLU A 18 3.841 1.462 -10.182 1.00 3.47 C ATOM 261 OE1 GLU A 18 3.547 0.766 -11.177 1.00 3.66 O ATOM 262 OE2 GLU A 18 3.158 2.407 -9.748 1.00 4.84 O ATOM 0 H GLU A 18 7.488 0.207 -9.308 1.00 1.26 H new ATOM 0 HA GLU A 18 5.673 -0.469 -7.306 1.00 1.23 H new ATOM 0 HB2 GLU A 18 5.500 -0.863 -10.315 1.00 1.44 H new ATOM 0 HB3 GLU A 18 4.140 -0.867 -9.210 1.00 1.44 H new ATOM 0 HG2 GLU A 18 5.067 1.488 -8.430 1.00 2.52 H new ATOM 0 HG3 GLU A 18 5.965 1.458 -9.935 1.00 2.52 H new ATOM 269 N ARG A 19 7.031 -3.062 -8.743 1.00 1.19 N ATOM 270 CA ARG A 19 7.240 -4.482 -8.548 1.00 1.21 C ATOM 271 C ARG A 19 7.385 -4.792 -7.059 1.00 1.12 C ATOM 272 O ARG A 19 6.846 -5.790 -6.573 1.00 1.17 O ATOM 273 CB ARG A 19 8.493 -4.910 -9.316 1.00 1.33 C ATOM 274 CG ARG A 19 8.686 -6.424 -9.373 1.00 1.45 C ATOM 275 CD ARG A 19 7.730 -7.032 -10.399 1.00 2.49 C ATOM 276 NE ARG A 19 8.017 -6.578 -11.769 1.00 3.08 N ATOM 277 CZ ARG A 19 9.111 -6.898 -12.475 1.00 3.45 C ATOM 278 NH1 ARG A 19 9.993 -7.773 -11.981 1.00 3.41 N ATOM 279 NH2 ARG A 19 9.296 -6.329 -13.662 1.00 4.49 N ATOM 0 H ARG A 19 7.672 -2.632 -9.410 1.00 1.19 H new ATOM 0 HA ARG A 19 6.382 -5.038 -8.925 1.00 1.21 H new ATOM 0 HB2 ARG A 19 8.437 -4.520 -10.332 1.00 1.33 H new ATOM 0 HB3 ARG A 19 9.368 -4.458 -8.849 1.00 1.33 H new ATOM 0 HG2 ARG A 19 9.717 -6.658 -9.640 1.00 1.45 H new ATOM 0 HG3 ARG A 19 8.504 -6.860 -8.391 1.00 1.45 H new ATOM 0 HD2 ARG A 19 7.799 -8.119 -10.357 1.00 2.49 H new ATOM 0 HD3 ARG A 19 6.705 -6.768 -10.138 1.00 2.49 H new ATOM 0 HE ARG A 19 7.329 -5.972 -12.217 1.00 3.08 H new ATOM 0 HH11 ARG A 19 9.834 -8.197 -11.067 1.00 3.41 H new ATOM 0 HH12 ARG A 19 10.825 -8.017 -12.518 1.00 3.41 H new ATOM 0 HH21 ARG A 19 8.612 -5.662 -14.020 1.00 4.49 H new ATOM 0 HH22 ARG A 19 10.122 -6.559 -14.215 1.00 4.49 H new ATOM 293 N GLU A 20 8.147 -3.953 -6.350 1.00 1.07 N ATOM 294 CA GLU A 20 8.407 -4.112 -4.937 1.00 1.03 C ATOM 295 C GLU A 20 7.167 -3.665 -4.157 1.00 1.00 C ATOM 296 O GLU A 20 6.808 -4.324 -3.191 1.00 0.99 O ATOM 297 CB GLU A 20 9.691 -3.372 -4.532 1.00 1.11 C ATOM 298 CG GLU A 20 10.084 -3.654 -3.072 1.00 1.12 C ATOM 299 CD GLU A 20 11.231 -2.791 -2.577 1.00 1.84 C ATOM 300 OE1 GLU A 20 12.187 -2.622 -3.361 1.00 2.66 O ATOM 301 OE2 GLU A 20 11.195 -2.348 -1.413 1.00 3.03 O ATOM 0 H GLU A 20 8.602 -3.136 -6.758 1.00 1.07 H new ATOM 0 HA GLU A 20 8.589 -5.159 -4.695 1.00 1.03 H new ATOM 0 HB2 GLU A 20 10.506 -3.673 -5.191 1.00 1.11 H new ATOM 0 HB3 GLU A 20 9.550 -2.300 -4.669 1.00 1.11 H new ATOM 0 HG2 GLU A 20 9.216 -3.493 -2.433 1.00 1.12 H new ATOM 0 HG3 GLU A 20 10.361 -4.704 -2.975 1.00 1.12 H new ATOM 308 N ILE A 21 6.473 -2.605 -4.581 1.00 1.01 N ATOM 309 CA ILE A 21 5.204 -2.211 -3.958 1.00 1.01 C ATOM 310 C ILE A 21 4.245 -3.398 -3.941 1.00 1.03 C ATOM 311 O ILE A 21 3.589 -3.663 -2.939 1.00 1.03 O ATOM 312 CB ILE A 21 4.571 -1.020 -4.699 1.00 1.05 C ATOM 313 CG1 ILE A 21 5.409 0.264 -4.563 1.00 1.07 C ATOM 314 CG2 ILE A 21 3.108 -0.773 -4.303 1.00 1.10 C ATOM 315 CD1 ILE A 21 5.444 0.820 -3.134 1.00 1.01 C ATOM 0 H ILE A 21 6.767 -2.005 -5.351 1.00 1.01 H new ATOM 0 HA ILE A 21 5.404 -1.899 -2.933 1.00 1.01 H new ATOM 0 HB ILE A 21 4.567 -1.301 -5.752 1.00 1.05 H new ATOM 0 HG12 ILE A 21 6.428 0.060 -4.891 1.00 1.07 H new ATOM 0 HG13 ILE A 21 5.006 1.025 -5.231 1.00 1.07 H new ATOM 0 HG21 ILE A 21 2.719 0.080 -4.860 1.00 1.10 H new ATOM 0 HG22 ILE A 21 2.514 -1.658 -4.533 1.00 1.10 H new ATOM 0 HG23 ILE A 21 3.050 -0.565 -3.235 1.00 1.10 H new ATOM 0 HD11 ILE A 21 6.052 1.725 -3.110 1.00 1.01 H new ATOM 0 HD12 ILE A 21 4.430 1.055 -2.810 1.00 1.01 H new ATOM 0 HD13 ILE A 21 5.875 0.076 -2.464 1.00 1.01 H new ATOM 327 N ARG A 22 4.192 -4.143 -5.042 1.00 1.08 N ATOM 328 CA ARG A 22 3.393 -5.347 -5.163 1.00 1.13 C ATOM 329 C ARG A 22 3.753 -6.308 -4.022 1.00 1.09 C ATOM 330 O ARG A 22 2.876 -6.825 -3.330 1.00 1.18 O ATOM 331 CB ARG A 22 3.665 -5.972 -6.541 1.00 1.22 C ATOM 332 CG ARG A 22 2.383 -6.153 -7.349 1.00 1.46 C ATOM 333 CD ARG A 22 2.751 -6.385 -8.817 1.00 1.72 C ATOM 334 NE ARG A 22 1.553 -6.733 -9.593 1.00 2.03 N ATOM 335 CZ ARG A 22 1.017 -6.015 -10.592 1.00 2.58 C ATOM 336 NH1 ARG A 22 1.711 -5.042 -11.180 1.00 3.71 N ATOM 337 NH2 ARG A 22 -0.228 -6.282 -10.974 1.00 2.74 N ATOM 0 H ARG A 22 4.715 -3.918 -5.888 1.00 1.08 H new ATOM 0 HA ARG A 22 2.329 -5.123 -5.086 1.00 1.13 H new ATOM 0 HB2 ARG A 22 4.357 -5.339 -7.096 1.00 1.22 H new ATOM 0 HB3 ARG A 22 4.151 -6.939 -6.411 1.00 1.22 H new ATOM 0 HG2 ARG A 22 1.812 -6.998 -6.965 1.00 1.46 H new ATOM 0 HG3 ARG A 22 1.750 -5.271 -7.254 1.00 1.46 H new ATOM 0 HD2 ARG A 22 3.212 -5.488 -9.230 1.00 1.72 H new ATOM 0 HD3 ARG A 22 3.487 -7.185 -8.893 1.00 1.72 H new ATOM 0 HE ARG A 22 1.083 -7.605 -9.349 1.00 2.03 H new ATOM 0 HH11 ARG A 22 2.661 -4.835 -10.872 1.00 3.71 H new ATOM 0 HH12 ARG A 22 1.292 -4.503 -11.938 1.00 3.71 H new ATOM 0 HH21 ARG A 22 -0.757 -7.021 -10.510 1.00 2.74 H new ATOM 0 HH22 ARG A 22 -0.655 -5.748 -11.731 1.00 2.74 H new ATOM 351 N LYS A 23 5.055 -6.536 -3.816 1.00 1.03 N ATOM 352 CA LYS A 23 5.524 -7.314 -2.692 1.00 1.04 C ATOM 353 C LYS A 23 5.039 -6.703 -1.383 1.00 1.06 C ATOM 354 O LYS A 23 4.562 -7.430 -0.525 1.00 1.05 O ATOM 355 CB LYS A 23 7.054 -7.464 -2.651 1.00 1.00 C ATOM 356 CG LYS A 23 7.721 -7.903 -3.957 1.00 1.57 C ATOM 357 CD LYS A 23 7.119 -9.196 -4.499 1.00 1.29 C ATOM 358 CE LYS A 23 8.011 -9.747 -5.618 1.00 1.56 C ATOM 359 NZ LYS A 23 7.467 -10.988 -6.194 1.00 2.74 N ATOM 0 H LYS A 23 5.796 -6.186 -4.423 1.00 1.03 H new ATOM 0 HA LYS A 23 5.106 -8.313 -2.820 1.00 1.04 H new ATOM 0 HB2 LYS A 23 7.485 -6.509 -2.349 1.00 1.00 H new ATOM 0 HB3 LYS A 23 7.308 -8.187 -1.876 1.00 1.00 H new ATOM 0 HG2 LYS A 23 7.615 -7.114 -4.701 1.00 1.57 H new ATOM 0 HG3 LYS A 23 8.789 -8.042 -3.790 1.00 1.57 H new ATOM 0 HD2 LYS A 23 7.027 -9.930 -3.698 1.00 1.29 H new ATOM 0 HD3 LYS A 23 6.114 -9.010 -4.879 1.00 1.29 H new ATOM 0 HE2 LYS A 23 8.114 -8.997 -6.403 1.00 1.56 H new ATOM 0 HE3 LYS A 23 9.010 -9.937 -5.226 1.00 1.56 H new ATOM 0 HZ1 LYS A 23 8.099 -11.328 -6.947 1.00 2.74 H new ATOM 0 HZ2 LYS A 23 7.393 -11.712 -5.451 1.00 2.74 H new ATOM 0 HZ3 LYS A 23 6.524 -10.802 -6.592 1.00 2.74 H new ATOM 373 N ALA A 24 5.188 -5.392 -1.203 1.00 1.10 N ATOM 374 CA ALA A 24 4.865 -4.708 0.030 1.00 1.11 C ATOM 375 C ALA A 24 3.405 -4.931 0.424 1.00 1.05 C ATOM 376 O ALA A 24 3.088 -5.338 1.539 1.00 1.10 O ATOM 377 CB ALA A 24 5.204 -3.239 -0.121 1.00 1.19 C ATOM 0 H ALA A 24 5.544 -4.771 -1.929 1.00 1.10 H new ATOM 0 HA ALA A 24 5.461 -5.120 0.845 1.00 1.11 H new ATOM 0 HB1 ALA A 24 4.964 -2.713 0.803 1.00 1.19 H new ATOM 0 HB2 ALA A 24 6.267 -3.131 -0.335 1.00 1.19 H new ATOM 0 HB3 ALA A 24 4.624 -2.814 -0.941 1.00 1.19 H new ATOM 383 N TYR A 25 2.519 -4.718 -0.537 1.00 1.01 N ATOM 384 CA TYR A 25 1.105 -5.007 -0.401 1.00 0.94 C ATOM 385 C TYR A 25 0.920 -6.461 0.034 1.00 0.89 C ATOM 386 O TYR A 25 0.244 -6.718 1.032 1.00 0.86 O ATOM 387 CB TYR A 25 0.449 -4.667 -1.750 1.00 0.98 C ATOM 388 CG TYR A 25 -0.897 -5.289 -2.074 1.00 0.80 C ATOM 389 CD1 TYR A 25 -2.082 -4.570 -1.824 1.00 2.05 C ATOM 390 CD2 TYR A 25 -0.937 -6.414 -2.921 1.00 2.13 C ATOM 391 CE1 TYR A 25 -3.275 -4.924 -2.479 1.00 1.98 C ATOM 392 CE2 TYR A 25 -2.127 -6.759 -3.583 1.00 2.66 C ATOM 393 CZ TYR A 25 -3.280 -5.981 -3.402 1.00 1.73 C ATOM 394 OH TYR A 25 -4.424 -6.335 -4.049 1.00 2.33 O ATOM 0 H TYR A 25 2.770 -4.333 -1.448 1.00 1.01 H new ATOM 0 HA TYR A 25 0.623 -4.409 0.372 1.00 0.94 H new ATOM 0 HB2 TYR A 25 0.335 -3.584 -1.801 1.00 0.98 H new ATOM 0 HB3 TYR A 25 1.145 -4.952 -2.539 1.00 0.98 H new ATOM 0 HD1 TYR A 25 -2.074 -3.745 -1.127 1.00 2.05 H new ATOM 0 HD2 TYR A 25 -0.050 -7.013 -3.062 1.00 2.13 H new ATOM 0 HE1 TYR A 25 -4.186 -4.383 -2.272 1.00 1.98 H new ATOM 0 HE2 TYR A 25 -2.154 -7.623 -4.231 1.00 2.66 H new ATOM 0 HH TYR A 25 -4.505 -5.818 -4.877 1.00 2.33 H new ATOM 404 N LYS A 26 1.541 -7.415 -0.663 1.00 0.91 N ATOM 405 CA LYS A 26 1.354 -8.814 -0.332 1.00 0.96 C ATOM 406 C LYS A 26 1.851 -9.139 1.084 1.00 0.95 C ATOM 407 O LYS A 26 1.140 -9.773 1.859 1.00 1.03 O ATOM 408 CB LYS A 26 1.875 -9.742 -1.445 1.00 1.07 C ATOM 409 CG LYS A 26 3.236 -10.421 -1.215 1.00 1.92 C ATOM 410 CD LYS A 26 3.527 -11.397 -2.361 1.00 2.63 C ATOM 411 CE LYS A 26 2.806 -12.738 -2.141 1.00 2.82 C ATOM 412 NZ LYS A 26 2.702 -13.525 -3.383 1.00 3.79 N ATOM 0 H LYS A 26 2.168 -7.240 -1.448 1.00 0.91 H new ATOM 0 HA LYS A 26 0.284 -9.018 -0.293 1.00 0.96 H new ATOM 0 HB2 LYS A 26 1.132 -10.522 -1.610 1.00 1.07 H new ATOM 0 HB3 LYS A 26 1.938 -9.162 -2.366 1.00 1.07 H new ATOM 0 HG2 LYS A 26 4.023 -9.669 -1.156 1.00 1.92 H new ATOM 0 HG3 LYS A 26 3.232 -10.953 -0.264 1.00 1.92 H new ATOM 0 HD2 LYS A 26 3.207 -10.959 -3.306 1.00 2.63 H new ATOM 0 HD3 LYS A 26 4.601 -11.566 -2.435 1.00 2.63 H new ATOM 0 HE2 LYS A 26 3.342 -13.318 -1.389 1.00 2.82 H new ATOM 0 HE3 LYS A 26 1.807 -12.551 -1.747 1.00 2.82 H new ATOM 0 HZ1 LYS A 26 2.209 -14.420 -3.187 1.00 3.79 H new ATOM 0 HZ2 LYS A 26 2.168 -12.984 -4.093 1.00 3.79 H new ATOM 0 HZ3 LYS A 26 3.655 -13.727 -3.747 1.00 3.79 H new ATOM 426 N ARG A 27 3.073 -8.730 1.433 1.00 0.91 N ATOM 427 CA ARG A 27 3.635 -9.009 2.747 1.00 0.95 C ATOM 428 C ARG A 27 2.705 -8.445 3.814 1.00 0.94 C ATOM 429 O ARG A 27 2.366 -9.164 4.748 1.00 0.99 O ATOM 430 CB ARG A 27 5.108 -8.568 2.897 1.00 0.96 C ATOM 431 CG ARG A 27 5.306 -7.060 2.746 1.00 2.62 C ATOM 432 CD ARG A 27 6.767 -6.595 2.751 1.00 3.26 C ATOM 433 NE ARG A 27 7.383 -6.682 4.078 1.00 3.27 N ATOM 434 CZ ARG A 27 7.217 -5.794 5.070 1.00 4.62 C ATOM 435 NH1 ARG A 27 6.403 -4.743 4.940 1.00 6.09 N ATOM 436 NH2 ARG A 27 7.859 -5.955 6.223 1.00 5.08 N ATOM 0 H ARG A 27 3.691 -8.202 0.817 1.00 0.91 H new ATOM 0 HA ARG A 27 3.690 -10.089 2.881 1.00 0.95 H new ATOM 0 HB2 ARG A 27 5.476 -8.880 3.875 1.00 0.96 H new ATOM 0 HB3 ARG A 27 5.712 -9.083 2.150 1.00 0.96 H new ATOM 0 HG2 ARG A 27 4.841 -6.739 1.814 1.00 2.62 H new ATOM 0 HG3 ARG A 27 4.777 -6.556 3.555 1.00 2.62 H new ATOM 0 HD2 ARG A 27 7.339 -7.201 2.049 1.00 3.26 H new ATOM 0 HD3 ARG A 27 6.818 -5.565 2.398 1.00 3.26 H new ATOM 0 HE ARG A 27 7.987 -7.483 4.262 1.00 3.27 H new ATOM 0 HH11 ARG A 27 5.889 -4.600 4.071 1.00 6.09 H new ATOM 0 HH12 ARG A 27 6.295 -4.083 5.710 1.00 6.09 H new ATOM 0 HH21 ARG A 27 8.479 -6.754 6.354 1.00 5.08 H new ATOM 0 HH22 ARG A 27 7.732 -5.279 6.976 1.00 5.08 H new ATOM 450 N LEU A 28 2.241 -7.197 3.686 1.00 0.89 N ATOM 451 CA LEU A 28 1.275 -6.685 4.633 1.00 0.80 C ATOM 452 C LEU A 28 0.051 -7.586 4.697 1.00 0.69 C ATOM 453 O LEU A 28 -0.342 -8.008 5.778 1.00 0.71 O ATOM 454 CB LEU A 28 0.875 -5.278 4.229 1.00 0.86 C ATOM 455 CG LEU A 28 1.724 -4.197 4.897 1.00 1.18 C ATOM 456 CD1 LEU A 28 1.338 -3.941 6.356 1.00 2.69 C ATOM 457 CD2 LEU A 28 3.221 -4.476 4.849 1.00 2.18 C ATOM 0 H LEU A 28 2.517 -6.545 2.951 1.00 0.89 H new ATOM 0 HA LEU A 28 1.727 -6.663 5.625 1.00 0.80 H new ATOM 0 HB2 LEU A 28 0.959 -5.180 3.147 1.00 0.86 H new ATOM 0 HB3 LEU A 28 -0.173 -5.117 4.484 1.00 0.86 H new ATOM 0 HG LEU A 28 1.509 -3.309 4.302 1.00 1.18 H new ATOM 0 HD11 LEU A 28 1.979 -3.163 6.771 1.00 2.69 H new ATOM 0 HD12 LEU A 28 0.298 -3.619 6.406 1.00 2.69 H new ATOM 0 HD13 LEU A 28 1.462 -4.858 6.932 1.00 2.69 H new ATOM 0 HD21 LEU A 28 3.758 -3.666 5.342 1.00 2.18 H new ATOM 0 HD22 LEU A 28 3.433 -5.416 5.360 1.00 2.18 H new ATOM 0 HD23 LEU A 28 3.545 -4.546 3.811 1.00 2.18 H new ATOM 469 N ALA A 29 -0.554 -7.890 3.554 1.00 0.74 N ATOM 470 CA ALA A 29 -1.771 -8.680 3.535 1.00 0.77 C ATOM 471 C ALA A 29 -1.584 -10.018 4.271 1.00 0.84 C ATOM 472 O ALA A 29 -2.535 -10.541 4.855 1.00 0.95 O ATOM 473 CB ALA A 29 -2.206 -8.915 2.090 1.00 0.90 C ATOM 0 H ALA A 29 -0.220 -7.601 2.634 1.00 0.74 H new ATOM 0 HA ALA A 29 -2.550 -8.127 4.060 1.00 0.77 H new ATOM 0 HB1 ALA A 29 -3.120 -9.508 2.077 1.00 0.90 H new ATOM 0 HB2 ALA A 29 -2.389 -7.956 1.605 1.00 0.90 H new ATOM 0 HB3 ALA A 29 -1.420 -9.448 1.555 1.00 0.90 H new ATOM 479 N MET A 30 -0.376 -10.590 4.226 1.00 0.97 N ATOM 480 CA MET A 30 0.005 -11.770 4.992 1.00 1.21 C ATOM 481 C MET A 30 0.138 -11.455 6.486 1.00 1.23 C ATOM 482 O MET A 30 -0.198 -12.280 7.331 1.00 1.44 O ATOM 483 CB MET A 30 1.337 -12.353 4.470 1.00 1.64 C ATOM 484 CG MET A 30 1.213 -13.782 3.915 1.00 1.92 C ATOM 485 SD MET A 30 1.346 -13.937 2.117 1.00 2.87 S ATOM 486 CE MET A 30 -0.030 -12.905 1.588 1.00 4.05 C ATOM 0 H MET A 30 0.379 -10.233 3.640 1.00 0.97 H new ATOM 0 HA MET A 30 -0.789 -12.506 4.863 1.00 1.21 H new ATOM 0 HB2 MET A 30 1.726 -11.702 3.687 1.00 1.64 H new ATOM 0 HB3 MET A 30 2.067 -12.350 5.280 1.00 1.64 H new ATOM 0 HG2 MET A 30 1.986 -14.399 4.373 1.00 1.92 H new ATOM 0 HG3 MET A 30 0.252 -14.192 4.227 1.00 1.92 H new ATOM 0 HE1 MET A 30 -0.050 -12.855 0.499 1.00 4.05 H new ATOM 0 HE2 MET A 30 -0.965 -13.333 1.949 1.00 4.05 H new ATOM 0 HE3 MET A 30 0.090 -11.901 1.995 1.00 4.05 H new ATOM 496 N LYS A 31 0.697 -10.292 6.813 1.00 1.18 N ATOM 497 CA LYS A 31 1.152 -9.948 8.153 1.00 1.40 C ATOM 498 C LYS A 31 0.013 -10.009 9.165 1.00 1.53 C ATOM 499 O LYS A 31 0.250 -10.238 10.350 1.00 2.10 O ATOM 500 CB LYS A 31 1.838 -8.569 8.152 1.00 1.38 C ATOM 501 CG LYS A 31 3.258 -8.588 8.743 1.00 1.84 C ATOM 502 CD LYS A 31 4.332 -8.704 7.650 1.00 3.23 C ATOM 503 CE LYS A 31 4.247 -9.988 6.808 1.00 4.65 C ATOM 504 NZ LYS A 31 5.017 -11.109 7.368 1.00 5.95 N ATOM 0 H LYS A 31 0.849 -9.546 6.134 1.00 1.18 H new ATOM 0 HA LYS A 31 1.888 -10.690 8.461 1.00 1.40 H new ATOM 0 HB2 LYS A 31 1.884 -8.196 7.129 1.00 1.38 H new ATOM 0 HB3 LYS A 31 1.226 -7.868 8.720 1.00 1.38 H new ATOM 0 HG2 LYS A 31 3.424 -7.678 9.319 1.00 1.84 H new ATOM 0 HG3 LYS A 31 3.352 -9.425 9.435 1.00 1.84 H new ATOM 0 HD2 LYS A 31 4.252 -7.843 6.986 1.00 3.23 H new ATOM 0 HD3 LYS A 31 5.315 -8.655 8.118 1.00 3.23 H new ATOM 0 HE2 LYS A 31 3.202 -10.285 6.717 1.00 4.65 H new ATOM 0 HE3 LYS A 31 4.607 -9.777 5.801 1.00 4.65 H new ATOM 0 HZ1 LYS A 31 4.916 -11.941 6.752 1.00 5.95 H new ATOM 0 HZ2 LYS A 31 6.021 -10.844 7.430 1.00 5.95 H new ATOM 0 HZ3 LYS A 31 4.659 -11.336 8.318 1.00 5.95 H new ATOM 518 N TYR A 32 -1.209 -9.767 8.709 1.00 1.34 N ATOM 519 CA TYR A 32 -2.415 -9.915 9.486 1.00 1.81 C ATOM 520 C TYR A 32 -3.427 -10.708 8.660 1.00 1.84 C ATOM 521 O TYR A 32 -4.607 -10.370 8.626 1.00 2.22 O ATOM 522 CB TYR A 32 -2.908 -8.511 9.838 1.00 2.13 C ATOM 523 CG TYR A 32 -3.015 -7.576 8.651 1.00 1.58 C ATOM 524 CD1 TYR A 32 -4.191 -7.542 7.882 1.00 2.81 C ATOM 525 CD2 TYR A 32 -1.905 -6.807 8.257 1.00 2.16 C ATOM 526 CE1 TYR A 32 -4.184 -6.916 6.630 1.00 3.65 C ATOM 527 CE2 TYR A 32 -1.955 -6.067 7.064 1.00 2.87 C ATOM 528 CZ TYR A 32 -3.042 -6.233 6.192 1.00 3.42 C ATOM 529 OH TYR A 32 -3.020 -5.713 4.935 1.00 4.77 O ATOM 0 H TYR A 32 -1.385 -9.452 7.755 1.00 1.34 H new ATOM 0 HA TYR A 32 -2.253 -10.463 10.414 1.00 1.81 H new ATOM 0 HB2 TYR A 32 -3.886 -8.590 10.314 1.00 2.13 H new ATOM 0 HB3 TYR A 32 -2.231 -8.073 10.571 1.00 2.13 H new ATOM 0 HD1 TYR A 32 -5.096 -7.997 8.256 1.00 2.81 H new ATOM 0 HD2 TYR A 32 -1.016 -6.786 8.870 1.00 2.16 H new ATOM 0 HE1 TYR A 32 -5.061 -6.960 6.001 1.00 3.65 H new ATOM 0 HE2 TYR A 32 -1.162 -5.375 6.820 1.00 2.87 H new ATOM 0 HH TYR A 32 -2.196 -5.989 4.481 1.00 4.77 H new ATOM 539 N HIS A 33 -2.982 -11.758 7.962 1.00 1.73 N ATOM 540 CA HIS A 33 -3.908 -12.574 7.183 1.00 1.83 C ATOM 541 C HIS A 33 -5.056 -13.006 8.100 1.00 2.26 C ATOM 542 O HIS A 33 -4.792 -13.268 9.278 1.00 2.53 O ATOM 543 CB HIS A 33 -3.201 -13.804 6.597 1.00 2.03 C ATOM 544 CG HIS A 33 -3.561 -14.090 5.165 1.00 2.58 C ATOM 545 ND1 HIS A 33 -3.351 -13.241 4.104 1.00 3.88 N ATOM 546 CD2 HIS A 33 -4.021 -15.278 4.667 1.00 2.96 C ATOM 547 CE1 HIS A 33 -3.658 -13.920 2.986 1.00 4.34 C ATOM 548 NE2 HIS A 33 -4.060 -15.172 3.273 1.00 3.65 N ATOM 0 H HIS A 33 -2.007 -12.055 7.922 1.00 1.73 H new ATOM 0 HA HIS A 33 -4.293 -11.990 6.347 1.00 1.83 H new ATOM 0 HB2 HIS A 33 -2.123 -13.659 6.668 1.00 2.03 H new ATOM 0 HB3 HIS A 33 -3.447 -14.675 7.204 1.00 2.03 H new ATOM 0 HD1 HIS A 33 -3.023 -12.276 4.156 1.00 3.88 H new ATOM 0 HD2 HIS A 33 -4.304 -16.144 5.247 1.00 2.96 H new ATOM 0 HE1 HIS A 33 -3.591 -13.514 1.987 1.00 4.34 H new ATOM 556 N PRO A 34 -6.306 -13.051 7.615 1.00 2.63 N ATOM 557 CA PRO A 34 -7.464 -13.313 8.450 1.00 3.13 C ATOM 558 C PRO A 34 -7.475 -14.775 8.912 1.00 3.54 C ATOM 559 O PRO A 34 -8.271 -15.591 8.444 1.00 3.99 O ATOM 560 CB PRO A 34 -8.679 -12.921 7.597 1.00 3.63 C ATOM 561 CG PRO A 34 -8.184 -13.101 6.163 1.00 3.67 C ATOM 562 CD PRO A 34 -6.712 -12.708 6.261 1.00 2.87 C ATOM 0 HA PRO A 34 -7.463 -12.736 9.375 1.00 3.13 H new ATOM 0 HB2 PRO A 34 -9.539 -13.557 7.807 1.00 3.63 H new ATOM 0 HB3 PRO A 34 -8.989 -11.894 7.788 1.00 3.63 H new ATOM 0 HG2 PRO A 34 -8.306 -14.128 5.819 1.00 3.67 H new ATOM 0 HG3 PRO A 34 -8.727 -12.464 5.465 1.00 3.67 H new ATOM 0 HD2 PRO A 34 -6.113 -13.244 5.524 1.00 2.87 H new ATOM 0 HD3 PRO A 34 -6.577 -11.644 6.069 1.00 2.87 H new ATOM 570 N ASP A 35 -6.603 -15.117 9.858 1.00 3.98 N ATOM 571 CA ASP A 35 -6.535 -16.412 10.514 1.00 4.69 C ATOM 572 C ASP A 35 -7.673 -16.433 11.527 1.00 4.66 C ATOM 573 O ASP A 35 -7.452 -16.243 12.725 1.00 5.81 O ATOM 574 CB ASP A 35 -5.179 -16.580 11.216 1.00 5.14 C ATOM 575 CG ASP A 35 -4.010 -16.912 10.318 1.00 5.73 C ATOM 576 OD1 ASP A 35 -4.141 -17.788 9.441 1.00 5.91 O ATOM 577 OD2 ASP A 35 -2.927 -16.331 10.556 1.00 6.82 O ATOM 0 H ASP A 35 -5.895 -14.467 10.200 1.00 3.98 H new ATOM 0 HA ASP A 35 -6.630 -17.230 9.800 1.00 4.69 H new ATOM 0 HB2 ASP A 35 -4.951 -15.658 11.751 1.00 5.14 H new ATOM 0 HB3 ASP A 35 -5.273 -17.367 11.964 1.00 5.14 H new ATOM 582 N ARG A 36 -8.897 -16.575 11.010 1.00 3.72 N ATOM 583 CA ARG A 36 -10.157 -16.340 11.704 1.00 3.53 C ATOM 584 C ARG A 36 -10.068 -15.147 12.667 1.00 3.56 C ATOM 585 O ARG A 36 -10.528 -15.194 13.808 1.00 4.14 O ATOM 586 CB ARG A 36 -10.781 -17.645 12.251 1.00 3.62 C ATOM 587 CG ARG A 36 -9.859 -18.664 12.951 1.00 4.17 C ATOM 588 CD ARG A 36 -9.948 -18.633 14.481 1.00 4.49 C ATOM 589 NE ARG A 36 -9.550 -17.329 15.022 1.00 4.87 N ATOM 590 CZ ARG A 36 -8.397 -17.011 15.629 1.00 5.63 C ATOM 591 NH1 ARG A 36 -7.382 -17.871 15.660 1.00 6.01 N ATOM 592 NH2 ARG A 36 -8.294 -15.818 16.213 1.00 6.72 N ATOM 0 H ARG A 36 -9.038 -16.873 10.045 1.00 3.72 H new ATOM 0 HA ARG A 36 -10.902 -16.012 10.979 1.00 3.53 H new ATOM 0 HB2 ARG A 36 -11.565 -17.368 12.956 1.00 3.62 H new ATOM 0 HB3 ARG A 36 -11.267 -18.154 11.419 1.00 3.62 H new ATOM 0 HG2 ARG A 36 -10.110 -19.666 12.602 1.00 4.17 H new ATOM 0 HG3 ARG A 36 -8.828 -18.472 12.653 1.00 4.17 H new ATOM 0 HD2 ARG A 36 -10.968 -18.859 14.791 1.00 4.49 H new ATOM 0 HD3 ARG A 36 -9.308 -19.411 14.898 1.00 4.49 H new ATOM 0 HE ARG A 36 -10.230 -16.575 14.925 1.00 4.87 H new ATOM 0 HH11 ARG A 36 -7.475 -18.786 15.218 1.00 6.01 H new ATOM 0 HH12 ARG A 36 -6.511 -17.615 16.125 1.00 6.01 H new ATOM 0 HH21 ARG A 36 -9.082 -15.170 16.192 1.00 6.72 H new ATOM 0 HH22 ARG A 36 -7.428 -15.552 16.681 1.00 6.72 H new ATOM 606 N ASN A 37 -9.507 -14.046 12.166 1.00 3.25 N ATOM 607 CA ASN A 37 -9.297 -12.789 12.879 1.00 3.32 C ATOM 608 C ASN A 37 -10.609 -12.000 12.911 1.00 3.14 C ATOM 609 O ASN A 37 -10.697 -10.880 12.419 1.00 3.29 O ATOM 610 CB ASN A 37 -8.158 -12.022 12.191 1.00 3.66 C ATOM 611 CG ASN A 37 -7.621 -10.861 13.026 1.00 4.69 C ATOM 612 OD1 ASN A 37 -6.614 -10.991 13.717 1.00 6.15 O ATOM 613 ND2 ASN A 37 -8.249 -9.705 12.930 1.00 4.65 N ATOM 0 H ASN A 37 -9.171 -14.006 11.204 1.00 3.25 H new ATOM 0 HA ASN A 37 -9.004 -12.963 13.914 1.00 3.32 H new ATOM 0 HB2 ASN A 37 -7.343 -12.713 11.975 1.00 3.66 H new ATOM 0 HB3 ASN A 37 -8.513 -11.639 11.234 1.00 3.66 H new ATOM 0 HD21 ASN A 37 -7.900 -8.891 13.437 1.00 4.65 H new ATOM 0 HD22 ASN A 37 -9.083 -9.625 12.349 1.00 4.65 H new ATOM 620 N GLN A 38 -11.662 -12.646 13.412 1.00 3.21 N ATOM 621 CA GLN A 38 -13.003 -12.084 13.505 1.00 3.34 C ATOM 622 C GLN A 38 -13.074 -11.075 14.654 1.00 3.36 C ATOM 623 O GLN A 38 -12.143 -10.981 15.455 1.00 4.01 O ATOM 624 CB GLN A 38 -14.034 -13.215 13.663 1.00 3.92 C ATOM 625 CG GLN A 38 -13.835 -14.052 14.937 1.00 4.91 C ATOM 626 CD GLN A 38 -14.949 -15.078 15.118 1.00 5.85 C ATOM 627 OE1 GLN A 38 -15.652 -15.072 16.118 1.00 6.49 O ATOM 628 NE2 GLN A 38 -15.129 -15.971 14.151 1.00 6.60 N ATOM 0 H GLN A 38 -11.601 -13.598 13.773 1.00 3.21 H new ATOM 0 HA GLN A 38 -13.240 -11.547 12.587 1.00 3.34 H new ATOM 0 HB2 GLN A 38 -15.035 -12.784 13.673 1.00 3.92 H new ATOM 0 HB3 GLN A 38 -13.978 -13.871 12.794 1.00 3.92 H new ATOM 0 HG2 GLN A 38 -12.874 -14.563 14.890 1.00 4.91 H new ATOM 0 HG3 GLN A 38 -13.803 -13.393 15.804 1.00 4.91 H new ATOM 0 HE21 GLN A 38 -14.530 -15.957 13.326 1.00 6.60 H new ATOM 0 HE22 GLN A 38 -15.866 -16.671 14.234 1.00 6.60 H new ATOM 637 N GLY A 39 -14.172 -10.323 14.748 1.00 3.30 N ATOM 638 CA GLY A 39 -14.379 -9.327 15.797 1.00 3.63 C ATOM 639 C GLY A 39 -13.627 -8.029 15.498 1.00 3.15 C ATOM 640 O GLY A 39 -14.143 -6.938 15.730 1.00 3.20 O ATOM 0 H GLY A 39 -14.949 -10.390 14.091 1.00 3.30 H new ATOM 0 HA2 GLY A 39 -15.444 -9.117 15.895 1.00 3.63 H new ATOM 0 HA3 GLY A 39 -14.045 -9.730 16.753 1.00 3.63 H new ATOM 644 N ASP A 40 -12.406 -8.168 14.982 1.00 2.83 N ATOM 645 CA ASP A 40 -11.546 -7.092 14.534 1.00 2.55 C ATOM 646 C ASP A 40 -12.266 -6.200 13.515 1.00 2.41 C ATOM 647 O ASP A 40 -13.255 -6.590 12.896 1.00 3.27 O ATOM 648 CB ASP A 40 -10.295 -7.735 13.918 1.00 2.49 C ATOM 649 CG ASP A 40 -9.088 -6.820 13.834 1.00 2.69 C ATOM 650 OD1 ASP A 40 -9.227 -5.700 13.312 1.00 2.99 O ATOM 651 OD2 ASP A 40 -8.008 -7.270 14.279 1.00 3.65 O ATOM 0 H ASP A 40 -11.975 -9.085 14.862 1.00 2.83 H new ATOM 0 HA ASP A 40 -11.271 -6.450 15.371 1.00 2.55 H new ATOM 0 HB2 ASP A 40 -10.028 -8.613 14.506 1.00 2.49 H new ATOM 0 HB3 ASP A 40 -10.539 -8.085 12.915 1.00 2.49 H new ATOM 656 N LYS A 41 -11.735 -4.999 13.343 1.00 1.93 N ATOM 657 CA LYS A 41 -12.030 -4.086 12.258 1.00 1.72 C ATOM 658 C LYS A 41 -10.731 -3.388 11.869 1.00 1.52 C ATOM 659 O LYS A 41 -10.471 -3.183 10.686 1.00 1.54 O ATOM 660 CB LYS A 41 -12.994 -2.985 12.700 1.00 1.85 C ATOM 661 CG LYS A 41 -14.454 -3.397 12.880 1.00 2.59 C ATOM 662 CD LYS A 41 -15.259 -2.255 13.528 1.00 2.90 C ATOM 663 CE LYS A 41 -15.542 -1.009 12.657 1.00 3.04 C ATOM 664 NZ LYS A 41 -14.345 -0.281 12.175 1.00 4.21 N ATOM 0 H LYS A 41 -11.049 -4.618 13.995 1.00 1.93 H new ATOM 0 HA LYS A 41 -12.473 -4.657 11.442 1.00 1.72 H new ATOM 0 HB2 LYS A 41 -12.635 -2.575 13.644 1.00 1.85 H new ATOM 0 HB3 LYS A 41 -12.953 -2.180 11.966 1.00 1.85 H new ATOM 0 HG2 LYS A 41 -14.888 -3.653 11.913 1.00 2.59 H new ATOM 0 HG3 LYS A 41 -14.512 -4.290 13.502 1.00 2.59 H new ATOM 0 HD2 LYS A 41 -16.215 -2.661 13.859 1.00 2.90 H new ATOM 0 HD3 LYS A 41 -14.725 -1.929 14.421 1.00 2.90 H new ATOM 0 HE2 LYS A 41 -16.130 -1.318 11.793 1.00 3.04 H new ATOM 0 HE3 LYS A 41 -16.159 -0.318 13.232 1.00 3.04 H new ATOM 0 HZ1 LYS A 41 -14.568 0.731 12.083 1.00 4.21 H new ATOM 0 HZ2 LYS A 41 -13.567 -0.404 12.854 1.00 4.21 H new ATOM 0 HZ3 LYS A 41 -14.059 -0.658 11.249 1.00 4.21 H new ATOM 678 N GLU A 42 -9.982 -2.922 12.876 1.00 1.45 N ATOM 679 CA GLU A 42 -8.761 -2.163 12.693 1.00 1.37 C ATOM 680 C GLU A 42 -7.869 -2.802 11.628 1.00 1.24 C ATOM 681 O GLU A 42 -7.372 -2.106 10.752 1.00 1.13 O ATOM 682 CB GLU A 42 -8.042 -1.957 14.034 1.00 1.67 C ATOM 683 CG GLU A 42 -7.875 -3.227 14.871 1.00 2.60 C ATOM 684 CD GLU A 42 -6.619 -3.161 15.703 1.00 3.26 C ATOM 685 OE1 GLU A 42 -6.683 -2.566 16.797 1.00 3.89 O ATOM 686 OE2 GLU A 42 -5.580 -3.659 15.222 1.00 3.88 O ATOM 0 H GLU A 42 -10.222 -3.071 13.856 1.00 1.45 H new ATOM 0 HA GLU A 42 -9.018 -1.171 12.321 1.00 1.37 H new ATOM 0 HB2 GLU A 42 -7.057 -1.533 13.841 1.00 1.67 H new ATOM 0 HB3 GLU A 42 -8.596 -1.223 14.619 1.00 1.67 H new ATOM 0 HG2 GLU A 42 -8.740 -3.355 15.521 1.00 2.60 H new ATOM 0 HG3 GLU A 42 -7.837 -4.097 14.216 1.00 2.60 H new ATOM 693 N ALA A 43 -7.679 -4.118 11.672 1.00 1.32 N ATOM 694 CA ALA A 43 -6.874 -4.829 10.720 1.00 1.35 C ATOM 695 C ALA A 43 -7.347 -4.592 9.291 1.00 1.19 C ATOM 696 O ALA A 43 -6.524 -4.392 8.395 1.00 1.16 O ATOM 697 CB ALA A 43 -6.817 -6.321 11.062 1.00 1.63 C ATOM 0 H ALA A 43 -8.092 -4.717 12.387 1.00 1.32 H new ATOM 0 HA ALA A 43 -5.859 -4.436 10.782 1.00 1.35 H new ATOM 0 HB1 ALA A 43 -6.201 -6.840 10.327 1.00 1.63 H new ATOM 0 HB2 ALA A 43 -6.384 -6.451 12.054 1.00 1.63 H new ATOM 0 HB3 ALA A 43 -7.825 -6.736 11.049 1.00 1.63 H new ATOM 703 N GLU A 44 -8.662 -4.629 9.066 1.00 1.17 N ATOM 704 CA GLU A 44 -9.206 -4.380 7.748 1.00 1.14 C ATOM 705 C GLU A 44 -9.063 -2.896 7.415 1.00 0.85 C ATOM 706 O GLU A 44 -8.647 -2.544 6.323 1.00 0.74 O ATOM 707 CB GLU A 44 -10.660 -4.846 7.618 1.00 1.39 C ATOM 708 CG GLU A 44 -10.951 -5.082 6.129 1.00 1.75 C ATOM 709 CD GLU A 44 -12.429 -5.076 5.840 1.00 1.73 C ATOM 710 OE1 GLU A 44 -13.046 -6.153 5.936 1.00 2.71 O ATOM 711 OE2 GLU A 44 -12.934 -3.985 5.498 1.00 2.23 O ATOM 0 H GLU A 44 -9.360 -4.829 9.782 1.00 1.17 H new ATOM 0 HA GLU A 44 -8.637 -4.967 7.027 1.00 1.14 H new ATOM 0 HB2 GLU A 44 -10.819 -5.762 8.187 1.00 1.39 H new ATOM 0 HB3 GLU A 44 -11.338 -4.096 8.025 1.00 1.39 H new ATOM 0 HG2 GLU A 44 -10.462 -4.309 5.536 1.00 1.75 H new ATOM 0 HG3 GLU A 44 -10.525 -6.037 5.822 1.00 1.75 H new ATOM 718 N ALA A 45 -9.392 -1.999 8.336 1.00 0.87 N ATOM 719 CA ALA A 45 -9.276 -0.577 8.092 1.00 0.86 C ATOM 720 C ALA A 45 -7.836 -0.196 7.742 1.00 0.75 C ATOM 721 O ALA A 45 -7.594 0.688 6.921 1.00 0.87 O ATOM 722 CB ALA A 45 -9.801 0.187 9.307 1.00 1.09 C ATOM 0 H ALA A 45 -9.743 -2.239 9.263 1.00 0.87 H new ATOM 0 HA ALA A 45 -9.883 -0.303 7.229 1.00 0.86 H new ATOM 0 HB1 ALA A 45 -9.716 1.259 9.128 1.00 1.09 H new ATOM 0 HB2 ALA A 45 -10.847 -0.071 9.475 1.00 1.09 H new ATOM 0 HB3 ALA A 45 -9.216 -0.081 10.186 1.00 1.09 H new ATOM 728 N LYS A 46 -6.874 -0.905 8.321 1.00 0.70 N ATOM 729 CA LYS A 46 -5.473 -0.790 7.968 1.00 0.73 C ATOM 730 C LYS A 46 -5.262 -1.381 6.566 1.00 0.63 C ATOM 731 O LYS A 46 -4.638 -0.753 5.712 1.00 0.71 O ATOM 732 CB LYS A 46 -4.658 -1.495 9.054 1.00 0.94 C ATOM 733 CG LYS A 46 -3.166 -1.142 9.037 1.00 1.03 C ATOM 734 CD LYS A 46 -2.927 0.127 9.873 1.00 2.53 C ATOM 735 CE LYS A 46 -1.441 0.424 10.104 1.00 3.09 C ATOM 736 NZ LYS A 46 -0.760 -0.663 10.839 1.00 3.02 N ATOM 0 H LYS A 46 -7.053 -1.585 9.060 1.00 0.70 H new ATOM 0 HA LYS A 46 -5.140 0.247 7.922 1.00 0.73 H new ATOM 0 HB2 LYS A 46 -5.071 -1.238 10.029 1.00 0.94 H new ATOM 0 HB3 LYS A 46 -4.768 -2.573 8.935 1.00 0.94 H new ATOM 0 HG2 LYS A 46 -2.581 -1.970 9.439 1.00 1.03 H new ATOM 0 HG3 LYS A 46 -2.831 -0.983 8.012 1.00 1.03 H new ATOM 0 HD2 LYS A 46 -3.388 0.978 9.371 1.00 2.53 H new ATOM 0 HD3 LYS A 46 -3.424 0.019 10.837 1.00 2.53 H new ATOM 0 HE2 LYS A 46 -0.949 0.574 9.143 1.00 3.09 H new ATOM 0 HE3 LYS A 46 -1.341 1.355 10.662 1.00 3.09 H new ATOM 0 HZ1 LYS A 46 0.156 -0.322 11.193 1.00 3.02 H new ATOM 0 HZ2 LYS A 46 -1.351 -0.963 11.641 1.00 3.02 H new ATOM 0 HZ3 LYS A 46 -0.606 -1.470 10.201 1.00 3.02 H new ATOM 750 N PHE A 47 -5.810 -2.574 6.297 1.00 0.65 N ATOM 751 CA PHE A 47 -5.871 -3.125 4.941 1.00 0.61 C ATOM 752 C PHE A 47 -6.375 -2.072 3.958 1.00 0.56 C ATOM 753 O PHE A 47 -5.850 -2.000 2.854 1.00 0.59 O ATOM 754 CB PHE A 47 -6.676 -4.434 4.854 1.00 0.76 C ATOM 755 CG PHE A 47 -6.726 -5.067 3.472 1.00 0.82 C ATOM 756 CD1 PHE A 47 -7.700 -4.636 2.550 1.00 1.90 C ATOM 757 CD2 PHE A 47 -5.866 -6.125 3.124 1.00 2.00 C ATOM 758 CE1 PHE A 47 -7.782 -5.225 1.279 1.00 2.12 C ATOM 759 CE2 PHE A 47 -6.031 -6.791 1.897 1.00 2.14 C ATOM 760 CZ PHE A 47 -6.953 -6.311 0.953 1.00 1.46 C ATOM 0 H PHE A 47 -6.220 -3.178 7.009 1.00 0.65 H new ATOM 0 HA PHE A 47 -4.853 -3.395 4.659 1.00 0.61 H new ATOM 0 HB2 PHE A 47 -6.247 -5.154 5.551 1.00 0.76 H new ATOM 0 HB3 PHE A 47 -7.696 -4.238 5.185 1.00 0.76 H new ATOM 0 HD1 PHE A 47 -8.387 -3.848 2.823 1.00 1.90 H new ATOM 0 HD2 PHE A 47 -5.079 -6.425 3.800 1.00 2.00 H new ATOM 0 HE1 PHE A 47 -8.483 -4.843 0.551 1.00 2.12 H new ATOM 0 HE2 PHE A 47 -5.447 -7.674 1.680 1.00 2.14 H new ATOM 0 HZ PHE A 47 -7.024 -6.775 -0.020 1.00 1.46 H new ATOM 770 N LYS A 48 -7.352 -1.241 4.328 1.00 0.57 N ATOM 771 CA LYS A 48 -7.894 -0.266 3.402 1.00 0.67 C ATOM 772 C LYS A 48 -6.808 0.713 2.966 1.00 0.65 C ATOM 773 O LYS A 48 -6.729 1.028 1.781 1.00 0.82 O ATOM 774 CB LYS A 48 -9.137 0.440 3.951 1.00 0.82 C ATOM 775 CG LYS A 48 -10.274 -0.575 4.057 1.00 0.93 C ATOM 776 CD LYS A 48 -11.553 0.054 4.630 1.00 1.12 C ATOM 777 CE LYS A 48 -12.692 0.112 3.604 1.00 1.37 C ATOM 778 NZ LYS A 48 -12.318 0.856 2.389 1.00 2.40 N ATOM 0 H LYS A 48 -7.776 -1.229 5.256 1.00 0.57 H new ATOM 0 HA LYS A 48 -8.235 -0.802 2.516 1.00 0.67 H new ATOM 0 HB2 LYS A 48 -8.925 0.872 4.929 1.00 0.82 H new ATOM 0 HB3 LYS A 48 -9.425 1.262 3.295 1.00 0.82 H new ATOM 0 HG2 LYS A 48 -10.484 -0.989 3.071 1.00 0.93 H new ATOM 0 HG3 LYS A 48 -9.962 -1.405 4.691 1.00 0.93 H new ATOM 0 HD2 LYS A 48 -11.879 -0.520 5.497 1.00 1.12 H new ATOM 0 HD3 LYS A 48 -11.332 1.062 4.980 1.00 1.12 H new ATOM 0 HE2 LYS A 48 -12.982 -0.902 3.330 1.00 1.37 H new ATOM 0 HE3 LYS A 48 -13.564 0.581 4.060 1.00 1.37 H new ATOM 0 HZ1 LYS A 48 -13.176 1.102 1.855 1.00 2.40 H new ATOM 0 HZ2 LYS A 48 -11.815 1.726 2.656 1.00 2.40 H new ATOM 0 HZ3 LYS A 48 -11.699 0.266 1.797 1.00 2.40 H new ATOM 792 N GLU A 49 -5.956 1.172 3.884 1.00 0.55 N ATOM 793 CA GLU A 49 -4.835 2.020 3.522 1.00 0.63 C ATOM 794 C GLU A 49 -3.914 1.287 2.552 1.00 0.67 C ATOM 795 O GLU A 49 -3.521 1.811 1.515 1.00 0.84 O ATOM 796 CB GLU A 49 -4.018 2.382 4.760 1.00 0.69 C ATOM 797 CG GLU A 49 -4.784 3.162 5.821 1.00 1.56 C ATOM 798 CD GLU A 49 -3.790 3.582 6.876 1.00 1.54 C ATOM 799 OE1 GLU A 49 -2.995 4.500 6.593 1.00 2.49 O ATOM 800 OE2 GLU A 49 -3.748 2.925 7.934 1.00 1.72 O ATOM 0 H GLU A 49 -6.026 0.967 4.881 1.00 0.55 H new ATOM 0 HA GLU A 49 -5.235 2.922 3.059 1.00 0.63 H new ATOM 0 HB2 GLU A 49 -3.636 1.465 5.208 1.00 0.69 H new ATOM 0 HB3 GLU A 49 -3.154 2.969 4.450 1.00 0.69 H new ATOM 0 HG2 GLU A 49 -5.269 4.034 5.382 1.00 1.56 H new ATOM 0 HG3 GLU A 49 -5.570 2.546 6.258 1.00 1.56 H new ATOM 807 N ILE A 50 -3.527 0.071 2.925 1.00 0.51 N ATOM 808 CA ILE A 50 -2.530 -0.699 2.196 1.00 0.50 C ATOM 809 C ILE A 50 -3.066 -0.981 0.779 1.00 0.61 C ATOM 810 O ILE A 50 -2.324 -0.938 -0.203 1.00 0.73 O ATOM 811 CB ILE A 50 -2.176 -1.961 3.016 1.00 0.44 C ATOM 812 CG1 ILE A 50 -1.736 -1.602 4.455 1.00 0.53 C ATOM 813 CG2 ILE A 50 -1.042 -2.787 2.382 1.00 0.53 C ATOM 814 CD1 ILE A 50 -1.978 -2.766 5.416 1.00 0.72 C ATOM 0 H ILE A 50 -3.899 -0.408 3.745 1.00 0.51 H new ATOM 0 HA ILE A 50 -1.596 -0.153 2.066 1.00 0.50 H new ATOM 0 HB ILE A 50 -3.091 -2.553 3.030 1.00 0.44 H new ATOM 0 HG12 ILE A 50 -0.678 -1.338 4.459 1.00 0.53 H new ATOM 0 HG13 ILE A 50 -2.285 -0.725 4.797 1.00 0.53 H new ATOM 0 HG21 ILE A 50 -0.837 -3.660 3.002 1.00 0.53 H new ATOM 0 HG22 ILE A 50 -1.342 -3.111 1.385 1.00 0.53 H new ATOM 0 HG23 ILE A 50 -0.143 -2.175 2.309 1.00 0.53 H new ATOM 0 HD11 ILE A 50 -1.659 -2.482 6.419 1.00 0.72 H new ATOM 0 HD12 ILE A 50 -3.040 -3.012 5.429 1.00 0.72 H new ATOM 0 HD13 ILE A 50 -1.408 -3.635 5.086 1.00 0.72 H new ATOM 826 N LYS A 51 -4.370 -1.244 0.671 1.00 0.64 N ATOM 827 CA LYS A 51 -5.088 -1.429 -0.577 1.00 0.85 C ATOM 828 C LYS A 51 -5.046 -0.124 -1.374 1.00 0.88 C ATOM 829 O LYS A 51 -4.678 -0.132 -2.543 1.00 0.93 O ATOM 830 CB LYS A 51 -6.521 -1.873 -0.236 1.00 0.97 C ATOM 831 CG LYS A 51 -7.350 -2.452 -1.388 1.00 1.45 C ATOM 832 CD LYS A 51 -7.683 -1.445 -2.497 1.00 1.84 C ATOM 833 CE LYS A 51 -8.918 -1.932 -3.268 1.00 2.50 C ATOM 834 NZ LYS A 51 -9.173 -1.125 -4.473 1.00 2.87 N ATOM 0 H LYS A 51 -4.973 -1.336 1.489 1.00 0.64 H new ATOM 0 HA LYS A 51 -4.633 -2.199 -1.200 1.00 0.85 H new ATOM 0 HB2 LYS A 51 -6.467 -2.621 0.555 1.00 0.97 H new ATOM 0 HB3 LYS A 51 -7.056 -1.015 0.172 1.00 0.97 H new ATOM 0 HG2 LYS A 51 -6.807 -3.290 -1.826 1.00 1.45 H new ATOM 0 HG3 LYS A 51 -8.281 -2.851 -0.985 1.00 1.45 H new ATOM 0 HD2 LYS A 51 -7.873 -0.462 -2.067 1.00 1.84 H new ATOM 0 HD3 LYS A 51 -6.836 -1.338 -3.174 1.00 1.84 H new ATOM 0 HE2 LYS A 51 -8.779 -2.975 -3.553 1.00 2.50 H new ATOM 0 HE3 LYS A 51 -9.790 -1.894 -2.616 1.00 2.50 H new ATOM 0 HZ1 LYS A 51 -10.087 -1.399 -4.887 1.00 2.87 H new ATOM 0 HZ2 LYS A 51 -9.197 -0.117 -4.217 1.00 2.87 H new ATOM 0 HZ3 LYS A 51 -8.415 -1.288 -5.167 1.00 2.87 H new ATOM 848 N GLU A 52 -5.429 0.986 -0.744 1.00 0.89 N ATOM 849 CA GLU A 52 -5.492 2.303 -1.363 1.00 1.00 C ATOM 850 C GLU A 52 -4.144 2.643 -1.986 1.00 1.05 C ATOM 851 O GLU A 52 -4.063 2.985 -3.160 1.00 1.18 O ATOM 852 CB GLU A 52 -5.890 3.323 -0.287 1.00 0.99 C ATOM 853 CG GLU A 52 -6.336 4.688 -0.812 1.00 1.18 C ATOM 854 CD GLU A 52 -7.143 5.383 0.260 1.00 1.73 C ATOM 855 OE1 GLU A 52 -8.270 4.905 0.513 1.00 2.71 O ATOM 856 OE2 GLU A 52 -6.663 6.377 0.839 1.00 2.58 O ATOM 0 H GLU A 52 -5.711 0.991 0.236 1.00 0.89 H new ATOM 0 HA GLU A 52 -6.235 2.321 -2.160 1.00 1.00 H new ATOM 0 HB2 GLU A 52 -6.698 2.900 0.310 1.00 0.99 H new ATOM 0 HB3 GLU A 52 -5.042 3.469 0.383 1.00 0.99 H new ATOM 0 HG2 GLU A 52 -5.468 5.290 -1.081 1.00 1.18 H new ATOM 0 HG3 GLU A 52 -6.934 4.568 -1.716 1.00 1.18 H new ATOM 863 N ALA A 53 -3.081 2.521 -1.199 1.00 0.99 N ATOM 864 CA ALA A 53 -1.725 2.745 -1.656 1.00 1.10 C ATOM 865 C ALA A 53 -1.443 1.916 -2.907 1.00 1.15 C ATOM 866 O ALA A 53 -1.036 2.455 -3.930 1.00 1.33 O ATOM 867 CB ALA A 53 -0.766 2.371 -0.535 1.00 1.11 C ATOM 0 H ALA A 53 -3.143 2.260 -0.215 1.00 0.99 H new ATOM 0 HA ALA A 53 -1.590 3.795 -1.915 1.00 1.10 H new ATOM 0 HB1 ALA A 53 0.260 2.534 -0.864 1.00 1.11 H new ATOM 0 HB2 ALA A 53 -0.969 2.989 0.339 1.00 1.11 H new ATOM 0 HB3 ALA A 53 -0.901 1.321 -0.276 1.00 1.11 H new ATOM 873 N TYR A 54 -1.668 0.604 -2.839 1.00 1.04 N ATOM 874 CA TYR A 54 -1.463 -0.281 -3.977 1.00 1.16 C ATOM 875 C TYR A 54 -2.241 0.215 -5.202 1.00 1.28 C ATOM 876 O TYR A 54 -1.692 0.266 -6.301 1.00 1.43 O ATOM 877 CB TYR A 54 -1.857 -1.707 -3.569 1.00 1.13 C ATOM 878 CG TYR A 54 -1.988 -2.707 -4.700 1.00 1.28 C ATOM 879 CD1 TYR A 54 -3.224 -2.858 -5.358 1.00 2.87 C ATOM 880 CD2 TYR A 54 -0.916 -3.560 -5.023 1.00 1.62 C ATOM 881 CE1 TYR A 54 -3.375 -3.829 -6.362 1.00 3.17 C ATOM 882 CE2 TYR A 54 -1.090 -4.571 -5.984 1.00 1.81 C ATOM 883 CZ TYR A 54 -2.299 -4.666 -6.690 1.00 2.02 C ATOM 884 OH TYR A 54 -2.427 -5.593 -7.678 1.00 2.49 O ATOM 0 H TYR A 54 -1.996 0.130 -1.997 1.00 1.04 H new ATOM 0 HA TYR A 54 -0.412 -0.283 -4.266 1.00 1.16 H new ATOM 0 HB2 TYR A 54 -1.115 -2.081 -2.864 1.00 1.13 H new ATOM 0 HB3 TYR A 54 -2.808 -1.662 -3.037 1.00 1.13 H new ATOM 0 HD1 TYR A 54 -4.058 -2.226 -5.090 1.00 2.87 H new ATOM 0 HD2 TYR A 54 0.039 -3.438 -4.533 1.00 1.62 H new ATOM 0 HE1 TYR A 54 -4.317 -3.930 -6.880 1.00 3.17 H new ATOM 0 HE2 TYR A 54 -0.294 -5.274 -6.179 1.00 1.81 H new ATOM 0 HH TYR A 54 -1.586 -6.086 -7.775 1.00 2.49 H new ATOM 894 N GLU A 55 -3.512 0.565 -5.011 1.00 1.29 N ATOM 895 CA GLU A 55 -4.444 0.958 -6.024 1.00 1.50 C ATOM 896 C GLU A 55 -3.993 2.272 -6.671 1.00 1.68 C ATOM 897 O GLU A 55 -4.104 2.425 -7.883 1.00 1.99 O ATOM 898 CB GLU A 55 -5.802 0.979 -5.315 1.00 1.54 C ATOM 899 CG GLU A 55 -6.827 1.879 -5.960 1.00 1.94 C ATOM 900 CD GLU A 55 -8.209 1.622 -5.398 1.00 2.26 C ATOM 901 OE1 GLU A 55 -8.327 1.380 -4.180 1.00 2.53 O ATOM 902 OE2 GLU A 55 -9.184 1.525 -6.173 1.00 3.11 O ATOM 0 H GLU A 55 -3.928 0.577 -4.080 1.00 1.29 H new ATOM 0 HA GLU A 55 -4.511 0.280 -6.875 1.00 1.50 H new ATOM 0 HB2 GLU A 55 -6.197 -0.036 -5.282 1.00 1.54 H new ATOM 0 HB3 GLU A 55 -5.655 1.297 -4.283 1.00 1.54 H new ATOM 0 HG2 GLU A 55 -6.553 2.922 -5.798 1.00 1.94 H new ATOM 0 HG3 GLU A 55 -6.833 1.715 -7.038 1.00 1.94 H new ATOM 909 N VAL A 56 -3.503 3.223 -5.878 1.00 1.58 N ATOM 910 CA VAL A 56 -2.936 4.475 -6.355 1.00 1.70 C ATOM 911 C VAL A 56 -1.643 4.203 -7.111 1.00 1.77 C ATOM 912 O VAL A 56 -1.462 4.770 -8.185 1.00 2.00 O ATOM 913 CB VAL A 56 -2.705 5.424 -5.163 1.00 1.65 C ATOM 914 CG1 VAL A 56 -1.834 6.626 -5.541 1.00 1.89 C ATOM 915 CG2 VAL A 56 -4.034 5.966 -4.632 1.00 1.65 C ATOM 0 H VAL A 56 -3.491 3.139 -4.862 1.00 1.58 H new ATOM 0 HA VAL A 56 -3.630 4.957 -7.044 1.00 1.70 H new ATOM 0 HB VAL A 56 -2.196 4.833 -4.402 1.00 1.65 H new ATOM 0 HG11 VAL A 56 -1.699 7.266 -4.669 1.00 1.89 H new ATOM 0 HG12 VAL A 56 -0.862 6.276 -5.888 1.00 1.89 H new ATOM 0 HG13 VAL A 56 -2.320 7.192 -6.335 1.00 1.89 H new ATOM 0 HG21 VAL A 56 -3.845 6.633 -3.791 1.00 1.65 H new ATOM 0 HG22 VAL A 56 -4.545 6.515 -5.423 1.00 1.65 H new ATOM 0 HG23 VAL A 56 -4.660 5.136 -4.303 1.00 1.65 H new ATOM 925 N LEU A 57 -0.747 3.378 -6.567 1.00 1.65 N ATOM 926 CA LEU A 57 0.477 3.008 -7.224 1.00 1.87 C ATOM 927 C LEU A 57 0.079 1.988 -8.302 1.00 2.22 C ATOM 928 O LEU A 57 -0.989 2.060 -8.910 1.00 3.82 O ATOM 929 CB LEU A 57 1.459 2.455 -6.161 1.00 1.72 C ATOM 930 CG LEU A 57 1.794 3.476 -5.058 1.00 1.67 C ATOM 931 CD1 LEU A 57 2.716 2.898 -3.970 1.00 1.59 C ATOM 932 CD2 LEU A 57 2.453 4.698 -5.687 1.00 1.95 C ATOM 0 H LEU A 57 -0.865 2.951 -5.648 1.00 1.65 H new ATOM 0 HA LEU A 57 0.995 3.838 -7.704 1.00 1.87 H new ATOM 0 HB2 LEU A 57 1.027 1.565 -5.704 1.00 1.72 H new ATOM 0 HB3 LEU A 57 2.381 2.145 -6.653 1.00 1.72 H new ATOM 0 HG LEU A 57 0.857 3.749 -4.572 1.00 1.67 H new ATOM 0 HD11 LEU A 57 2.918 3.663 -3.220 1.00 1.59 H new ATOM 0 HD12 LEU A 57 2.230 2.045 -3.497 1.00 1.59 H new ATOM 0 HD13 LEU A 57 3.655 2.576 -4.422 1.00 1.59 H new ATOM 0 HD21 LEU A 57 2.692 5.423 -4.909 1.00 1.95 H new ATOM 0 HD22 LEU A 57 3.369 4.396 -6.195 1.00 1.95 H new ATOM 0 HD23 LEU A 57 1.770 5.149 -6.407 1.00 1.95 H new ATOM 944 N THR A 58 0.922 0.991 -8.501 1.00 1.70 N ATOM 945 CA THR A 58 0.862 0.046 -9.605 1.00 1.92 C ATOM 946 C THR A 58 0.492 0.704 -10.952 1.00 2.29 C ATOM 947 O THR A 58 -0.140 0.067 -11.797 1.00 2.55 O ATOM 948 CB THR A 58 -0.010 -1.162 -9.222 1.00 2.05 C ATOM 949 OG1 THR A 58 -1.318 -0.794 -8.832 1.00 2.29 O ATOM 950 CG2 THR A 58 0.619 -1.942 -8.062 1.00 1.93 C ATOM 0 H THR A 58 1.702 0.809 -7.870 1.00 1.70 H new ATOM 0 HA THR A 58 1.867 -0.336 -9.783 1.00 1.92 H new ATOM 0 HB THR A 58 -0.070 -1.777 -10.120 1.00 2.05 H new ATOM 0 HG1 THR A 58 -1.302 -0.453 -7.913 1.00 2.29 H new ATOM 0 HG21 THR A 58 -0.015 -2.792 -7.809 1.00 1.93 H new ATOM 0 HG22 THR A 58 1.605 -2.301 -8.357 1.00 1.93 H new ATOM 0 HG23 THR A 58 0.715 -1.289 -7.194 1.00 1.93 H new ATOM 958 N ASP A 59 0.909 1.949 -11.200 1.00 2.63 N ATOM 959 CA ASP A 59 0.743 2.657 -12.467 1.00 3.25 C ATOM 960 C ASP A 59 1.947 3.577 -12.689 1.00 3.26 C ATOM 961 O ASP A 59 1.835 4.795 -12.833 1.00 3.03 O ATOM 962 CB ASP A 59 -0.596 3.398 -12.494 1.00 3.76 C ATOM 963 CG ASP A 59 -0.877 3.990 -13.855 1.00 4.55 C ATOM 964 OD1 ASP A 59 -1.188 3.180 -14.753 1.00 5.64 O ATOM 965 OD2 ASP A 59 -0.811 5.225 -14.017 1.00 4.62 O ATOM 0 H ASP A 59 1.389 2.510 -10.496 1.00 2.63 H new ATOM 0 HA ASP A 59 0.714 1.950 -13.296 1.00 3.25 H new ATOM 0 HB2 ASP A 59 -1.398 2.711 -12.223 1.00 3.76 H new ATOM 0 HB3 ASP A 59 -0.589 4.191 -11.746 1.00 3.76 H new ATOM 970 N SER A 60 3.112 2.942 -12.701 1.00 4.84 N ATOM 971 CA SER A 60 4.473 3.431 -12.816 1.00 6.00 C ATOM 972 C SER A 60 4.907 4.335 -11.657 1.00 6.35 C ATOM 973 O SER A 60 6.013 4.168 -11.138 1.00 7.16 O ATOM 974 CB SER A 60 4.765 3.971 -14.220 1.00 6.70 C ATOM 975 OG SER A 60 4.045 5.150 -14.535 1.00 6.26 O ATOM 0 H SER A 60 3.118 1.925 -12.618 1.00 4.84 H new ATOM 0 HA SER A 60 5.133 2.571 -12.701 1.00 6.00 H new ATOM 0 HB2 SER A 60 5.833 4.173 -14.308 1.00 6.70 H new ATOM 0 HB3 SER A 60 4.525 3.201 -14.954 1.00 6.70 H new ATOM 0 HG SER A 60 3.260 5.219 -13.953 1.00 6.26 H new ATOM 981 N GLN A 61 4.086 5.322 -11.303 1.00 6.01 N ATOM 982 CA GLN A 61 4.386 6.380 -10.381 1.00 6.52 C ATOM 983 C GLN A 61 3.154 6.730 -9.530 1.00 5.30 C ATOM 984 O GLN A 61 3.127 6.404 -8.350 1.00 5.77 O ATOM 985 CB GLN A 61 4.897 7.529 -11.251 1.00 7.68 C ATOM 986 CG GLN A 61 5.201 8.749 -10.398 1.00 8.29 C ATOM 987 CD GLN A 61 6.527 9.417 -10.757 1.00 10.48 C ATOM 988 OE1 GLN A 61 7.552 9.127 -10.149 1.00 12.07 O ATOM 989 NE2 GLN A 61 6.536 10.334 -11.713 1.00 10.91 N ATOM 0 H GLN A 61 3.142 5.395 -11.683 1.00 6.01 H new ATOM 0 HA GLN A 61 5.143 6.109 -9.645 1.00 6.52 H new ATOM 0 HB2 GLN A 61 5.796 7.218 -11.784 1.00 7.68 H new ATOM 0 HB3 GLN A 61 4.151 7.782 -12.005 1.00 7.68 H new ATOM 0 HG2 GLN A 61 4.394 9.473 -10.510 1.00 8.29 H new ATOM 0 HG3 GLN A 61 5.222 8.455 -9.349 1.00 8.29 H new ATOM 0 HE21 GLN A 61 5.674 10.563 -12.208 1.00 10.91 H new ATOM 0 HE22 GLN A 61 7.405 10.811 -11.954 1.00 10.91 H new ATOM 998 N LYS A 62 2.205 7.489 -10.092 1.00 4.41 N ATOM 999 CA LYS A 62 0.967 7.984 -9.474 1.00 3.55 C ATOM 1000 C LYS A 62 1.015 8.337 -7.975 1.00 2.01 C ATOM 1001 O LYS A 62 0.010 8.222 -7.273 1.00 2.58 O ATOM 1002 CB LYS A 62 -0.189 7.020 -9.753 1.00 4.18 C ATOM 1003 CG LYS A 62 -0.689 7.018 -11.197 1.00 5.63 C ATOM 1004 CD LYS A 62 -2.194 6.683 -11.192 1.00 5.62 C ATOM 1005 CE LYS A 62 -3.016 7.980 -11.275 1.00 5.81 C ATOM 1006 NZ LYS A 62 -4.460 7.719 -11.435 1.00 6.20 N ATOM 0 H LYS A 62 2.288 7.796 -11.061 1.00 4.41 H new ATOM 0 HA LYS A 62 0.812 8.948 -9.958 1.00 3.55 H new ATOM 0 HB2 LYS A 62 0.128 6.010 -9.492 1.00 4.18 H new ATOM 0 HB3 LYS A 62 -1.021 7.273 -9.096 1.00 4.18 H new ATOM 0 HG2 LYS A 62 -0.519 7.991 -11.658 1.00 5.63 H new ATOM 0 HG3 LYS A 62 -0.139 6.285 -11.787 1.00 5.63 H new ATOM 0 HD2 LYS A 62 -2.434 6.035 -12.034 1.00 5.62 H new ATOM 0 HD3 LYS A 62 -2.451 6.136 -10.285 1.00 5.62 H new ATOM 0 HE2 LYS A 62 -2.853 8.569 -10.372 1.00 5.81 H new ATOM 0 HE3 LYS A 62 -2.662 8.579 -12.114 1.00 5.81 H new ATOM 0 HZ1 LYS A 62 -4.973 8.623 -11.486 1.00 6.20 H new ATOM 0 HZ2 LYS A 62 -4.620 7.180 -12.310 1.00 6.20 H new ATOM 0 HZ3 LYS A 62 -4.806 7.170 -10.622 1.00 6.20 H new ATOM 1020 N ARG A 63 2.147 8.802 -7.458 1.00 1.67 N ATOM 1021 CA ARG A 63 2.275 9.076 -6.034 1.00 1.80 C ATOM 1022 C ARG A 63 3.353 10.131 -5.849 1.00 2.53 C ATOM 1023 O ARG A 63 3.123 11.225 -5.335 1.00 3.24 O ATOM 1024 CB ARG A 63 2.541 7.761 -5.317 1.00 2.92 C ATOM 1025 CG ARG A 63 2.669 7.802 -3.796 1.00 4.34 C ATOM 1026 CD ARG A 63 1.340 8.142 -3.122 1.00 5.88 C ATOM 1027 NE ARG A 63 1.120 9.589 -3.109 1.00 7.33 N ATOM 1028 CZ ARG A 63 -0.045 10.240 -3.070 1.00 9.16 C ATOM 1029 NH1 ARG A 63 -1.201 9.575 -3.099 1.00 9.74 N ATOM 1030 NH2 ARG A 63 -0.026 11.565 -3.003 1.00 10.86 N ATOM 0 H ARG A 63 2.987 8.996 -8.003 1.00 1.67 H new ATOM 0 HA ARG A 63 1.366 9.485 -5.594 1.00 1.80 H new ATOM 0 HB2 ARG A 63 1.735 7.072 -5.568 1.00 2.92 H new ATOM 0 HB3 ARG A 63 3.461 7.337 -5.721 1.00 2.92 H new ATOM 0 HG2 ARG A 63 3.023 6.836 -3.435 1.00 4.34 H new ATOM 0 HG3 ARG A 63 3.419 8.541 -3.514 1.00 4.34 H new ATOM 0 HD2 ARG A 63 0.523 7.650 -3.650 1.00 5.88 H new ATOM 0 HD3 ARG A 63 1.336 7.760 -2.101 1.00 5.88 H new ATOM 0 HE ARG A 63 1.958 10.170 -3.133 1.00 7.33 H new ATOM 0 HH11 ARG A 63 -1.202 8.556 -3.152 1.00 9.74 H new ATOM 0 HH12 ARG A 63 -2.084 10.085 -3.069 1.00 9.74 H new ATOM 0 HH21 ARG A 63 0.865 12.062 -2.982 1.00 10.86 H new ATOM 0 HH22 ARG A 63 -0.902 12.087 -2.972 1.00 10.86 H new ATOM 1044 N ALA A 64 4.539 9.815 -6.367 1.00 3.27 N ATOM 1045 CA ALA A 64 5.589 10.794 -6.562 1.00 3.81 C ATOM 1046 C ALA A 64 5.118 11.931 -7.474 1.00 2.69 C ATOM 1047 O ALA A 64 5.596 13.051 -7.330 1.00 2.42 O ATOM 1048 CB ALA A 64 6.833 10.094 -7.103 1.00 5.48 C ATOM 0 H ALA A 64 4.792 8.872 -6.661 1.00 3.27 H new ATOM 0 HA ALA A 64 5.844 11.253 -5.607 1.00 3.81 H new ATOM 0 HB1 ALA A 64 7.627 10.826 -7.252 1.00 5.48 H new ATOM 0 HB2 ALA A 64 7.165 9.339 -6.390 1.00 5.48 H new ATOM 0 HB3 ALA A 64 6.597 9.616 -8.054 1.00 5.48 H new ATOM 1054 N ALA A 65 4.191 11.666 -8.404 1.00 2.60 N ATOM 1055 CA ALA A 65 3.611 12.706 -9.229 1.00 2.69 C ATOM 1056 C ALA A 65 2.997 13.797 -8.353 1.00 1.86 C ATOM 1057 O ALA A 65 3.398 14.947 -8.465 1.00 2.17 O ATOM 1058 CB ALA A 65 2.616 12.156 -10.256 1.00 3.89 C ATOM 0 H ALA A 65 3.832 10.731 -8.596 1.00 2.60 H new ATOM 0 HA ALA A 65 4.415 13.154 -9.813 1.00 2.69 H new ATOM 0 HB1 ALA A 65 2.212 12.978 -10.847 1.00 3.89 H new ATOM 0 HB2 ALA A 65 3.124 11.451 -10.914 1.00 3.89 H new ATOM 0 HB3 ALA A 65 1.803 11.647 -9.738 1.00 3.89 H new ATOM 1064 N TYR A 66 2.054 13.462 -7.470 1.00 1.72 N ATOM 1065 CA TYR A 66 1.464 14.429 -6.550 1.00 2.85 C ATOM 1066 C TYR A 66 2.528 15.183 -5.792 1.00 3.06 C ATOM 1067 O TYR A 66 2.440 16.401 -5.706 1.00 4.01 O ATOM 1068 CB TYR A 66 0.481 13.739 -5.585 1.00 3.48 C ATOM 1069 CG TYR A 66 -0.313 14.636 -4.642 1.00 4.98 C ATOM 1070 CD1 TYR A 66 0.320 15.374 -3.621 1.00 5.64 C ATOM 1071 CD2 TYR A 66 -1.720 14.640 -4.712 1.00 6.08 C ATOM 1072 CE1 TYR A 66 -0.427 16.250 -2.815 1.00 7.07 C ATOM 1073 CE2 TYR A 66 -2.469 15.479 -3.874 1.00 7.49 C ATOM 1074 CZ TYR A 66 -1.822 16.313 -2.948 1.00 7.87 C ATOM 1075 OH TYR A 66 -2.526 17.279 -2.294 1.00 9.38 O ATOM 0 H TYR A 66 1.681 12.517 -7.375 1.00 1.72 H new ATOM 0 HA TYR A 66 0.904 15.154 -7.141 1.00 2.85 H new ATOM 0 HB2 TYR A 66 -0.228 13.162 -6.179 1.00 3.48 H new ATOM 0 HB3 TYR A 66 1.044 13.027 -4.981 1.00 3.48 H new ATOM 0 HD1 TYR A 66 1.382 15.266 -3.458 1.00 5.64 H new ATOM 0 HD2 TYR A 66 -2.225 13.994 -5.415 1.00 6.08 H new ATOM 0 HE1 TYR A 66 0.074 16.876 -2.092 1.00 7.07 H new ATOM 0 HE2 TYR A 66 -3.547 15.484 -3.941 1.00 7.49 H new ATOM 0 HH TYR A 66 -3.480 17.181 -2.495 1.00 9.38 H new ATOM 1085 N ASP A 67 3.508 14.491 -5.218 1.00 2.84 N ATOM 1086 CA ASP A 67 4.530 15.207 -4.479 1.00 3.92 C ATOM 1087 C ASP A 67 5.215 16.246 -5.374 1.00 3.48 C ATOM 1088 O ASP A 67 5.244 17.435 -5.051 1.00 4.50 O ATOM 1089 CB ASP A 67 5.555 14.243 -3.894 1.00 4.66 C ATOM 1090 CG ASP A 67 6.674 15.063 -3.303 1.00 6.01 C ATOM 1091 OD1 ASP A 67 6.517 15.550 -2.169 1.00 7.51 O ATOM 1092 OD2 ASP A 67 7.715 15.181 -3.979 1.00 5.97 O ATOM 0 H ASP A 67 3.612 13.477 -5.249 1.00 2.84 H new ATOM 0 HA ASP A 67 4.047 15.729 -3.653 1.00 3.92 H new ATOM 0 HB2 ASP A 67 5.097 13.615 -3.130 1.00 4.66 H new ATOM 0 HB3 ASP A 67 5.937 13.576 -4.667 1.00 4.66 H new ATOM 1097 N GLN A 68 5.761 15.791 -6.499 1.00 2.32 N ATOM 1098 CA GLN A 68 6.611 16.584 -7.351 1.00 2.29 C ATOM 1099 C GLN A 68 5.820 17.727 -7.991 1.00 2.56 C ATOM 1100 O GLN A 68 6.261 18.874 -7.966 1.00 3.28 O ATOM 1101 CB GLN A 68 7.247 15.660 -8.396 1.00 2.89 C ATOM 1102 CG GLN A 68 8.479 16.329 -8.991 1.00 3.63 C ATOM 1103 CD GLN A 68 8.876 15.663 -10.296 1.00 4.45 C ATOM 1104 OE1 GLN A 68 9.532 14.622 -10.308 1.00 5.82 O ATOM 1105 NE2 GLN A 68 8.460 16.226 -11.416 1.00 4.37 N ATOM 0 H GLN A 68 5.616 14.841 -6.841 1.00 2.32 H new ATOM 0 HA GLN A 68 7.405 17.050 -6.767 1.00 2.29 H new ATOM 0 HB2 GLN A 68 7.523 14.711 -7.936 1.00 2.89 H new ATOM 0 HB3 GLN A 68 6.527 15.436 -9.183 1.00 2.89 H new ATOM 0 HG2 GLN A 68 8.277 17.386 -9.164 1.00 3.63 H new ATOM 0 HG3 GLN A 68 9.306 16.274 -8.283 1.00 3.63 H new ATOM 0 HE21 GLN A 68 7.917 17.089 -11.382 1.00 4.37 H new ATOM 0 HE22 GLN A 68 8.681 15.798 -12.315 1.00 4.37 H new ATOM 1114 N TYR A 69 4.665 17.423 -8.573 1.00 2.96 N ATOM 1115 CA TYR A 69 3.822 18.430 -9.202 1.00 4.40 C ATOM 1116 C TYR A 69 3.128 19.288 -8.163 1.00 4.54 C ATOM 1117 O TYR A 69 2.810 20.442 -8.431 1.00 5.31 O ATOM 1118 CB TYR A 69 2.735 17.762 -10.059 1.00 5.19 C ATOM 1119 CG TYR A 69 3.159 17.396 -11.464 1.00 6.67 C ATOM 1120 CD1 TYR A 69 3.378 18.433 -12.388 1.00 7.27 C ATOM 1121 CD2 TYR A 69 3.002 16.075 -11.925 1.00 8.05 C ATOM 1122 CE1 TYR A 69 3.429 18.156 -13.762 1.00 8.89 C ATOM 1123 CE2 TYR A 69 2.989 15.809 -13.304 1.00 9.75 C ATOM 1124 CZ TYR A 69 3.200 16.852 -14.221 1.00 10.05 C ATOM 1125 OH TYR A 69 3.177 16.611 -15.560 1.00 11.77 O ATOM 0 H TYR A 69 4.289 16.476 -8.621 1.00 2.96 H new ATOM 0 HA TYR A 69 4.470 19.050 -9.821 1.00 4.40 H new ATOM 0 HB2 TYR A 69 2.398 16.858 -9.551 1.00 5.19 H new ATOM 0 HB3 TYR A 69 1.878 18.433 -10.118 1.00 5.19 H new ATOM 0 HD1 TYR A 69 3.507 19.447 -12.038 1.00 7.27 H new ATOM 0 HD2 TYR A 69 2.892 15.266 -11.218 1.00 8.05 H new ATOM 0 HE1 TYR A 69 3.644 18.947 -14.465 1.00 8.89 H new ATOM 0 HE2 TYR A 69 2.817 14.804 -13.659 1.00 9.75 H new ATOM 0 HH TYR A 69 3.008 15.659 -15.718 1.00 11.77 H new ATOM 1135 N GLY A 70 2.903 18.733 -6.983 1.00 4.26 N ATOM 1136 CA GLY A 70 1.935 19.247 -6.057 1.00 4.97 C ATOM 1137 C GLY A 70 0.533 18.905 -6.565 1.00 5.33 C ATOM 1138 O GLY A 70 0.287 18.904 -7.772 1.00 6.53 O ATOM 0 H GLY A 70 3.397 17.906 -6.648 1.00 4.26 H new ATOM 0 HA2 GLY A 70 2.093 18.816 -5.068 1.00 4.97 H new ATOM 0 HA3 GLY A 70 2.046 20.327 -5.956 1.00 4.97 H new ATOM 1142 N HIS A 71 -0.382 18.589 -5.647 1.00 4.98 N ATOM 1143 CA HIS A 71 -1.806 18.410 -5.914 1.00 5.92 C ATOM 1144 C HIS A 71 -2.076 17.620 -7.200 1.00 6.63 C ATOM 1145 O HIS A 71 -2.881 18.028 -8.030 1.00 7.93 O ATOM 1146 CB HIS A 71 -2.529 19.766 -5.877 1.00 7.30 C ATOM 1147 CG HIS A 71 -2.115 20.743 -6.947 1.00 8.54 C ATOM 1148 ND1 HIS A 71 -2.569 20.732 -8.242 1.00 9.68 N ATOM 1149 CD2 HIS A 71 -1.157 21.716 -6.854 1.00 9.35 C ATOM 1150 CE1 HIS A 71 -1.861 21.634 -8.927 1.00 10.98 C ATOM 1151 NE2 HIS A 71 -1.003 22.288 -8.124 1.00 10.91 N ATOM 0 H HIS A 71 -0.142 18.446 -4.666 1.00 4.98 H new ATOM 0 HA HIS A 71 -2.221 17.793 -5.117 1.00 5.92 H new ATOM 0 HB2 HIS A 71 -3.601 19.590 -5.963 1.00 7.30 H new ATOM 0 HB3 HIS A 71 -2.358 20.224 -4.903 1.00 7.30 H new ATOM 0 HD1 HIS A 71 -3.313 20.142 -8.614 1.00 9.68 H new ATOM 0 HD2 HIS A 71 -0.616 21.993 -5.961 1.00 9.35 H new ATOM 0 HE1 HIS A 71 -1.964 21.814 -9.987 1.00 10.98 H new ATOM 1159 N ALA A 72 -1.381 16.494 -7.387 1.00 6.40 N ATOM 1160 CA ALA A 72 -1.368 15.653 -8.595 1.00 7.80 C ATOM 1161 C ALA A 72 -1.508 16.387 -9.927 1.00 7.60 C ATOM 1162 O ALA A 72 -2.078 15.834 -10.870 1.00 9.09 O ATOM 1163 CB ALA A 72 -2.262 14.418 -8.540 1.00 9.91 C ATOM 0 H ALA A 72 -0.775 16.120 -6.657 1.00 6.40 H new ATOM 0 HA ALA A 72 -0.340 15.290 -8.572 1.00 7.80 H new ATOM 0 HB1 ALA A 72 -2.180 13.868 -9.477 1.00 9.91 H new ATOM 0 HB2 ALA A 72 -1.948 13.778 -7.715 1.00 9.91 H new ATOM 0 HB3 ALA A 72 -3.297 14.724 -8.388 1.00 9.91 H new ATOM 1169 N ALA A 73 -1.022 17.625 -10.016 1.00 6.25 N ATOM 1170 CA ALA A 73 -1.154 18.446 -11.204 1.00 6.57 C ATOM 1171 C ALA A 73 -2.621 18.668 -11.616 1.00 7.57 C ATOM 1172 O ALA A 73 -2.861 19.168 -12.713 1.00 8.57 O ATOM 1173 CB ALA A 73 -0.343 17.792 -12.329 1.00 6.70 C ATOM 0 H ALA A 73 -0.522 18.084 -9.255 1.00 6.25 H new ATOM 0 HA ALA A 73 -0.764 19.441 -10.991 1.00 6.57 H new ATOM 0 HB1 ALA A 73 -0.427 18.393 -13.235 1.00 6.70 H new ATOM 0 HB2 ALA A 73 0.704 17.727 -12.033 1.00 6.70 H new ATOM 0 HB3 ALA A 73 -0.728 16.791 -12.521 1.00 6.70 H new ATOM 1179 N PHE A 74 -3.585 18.284 -10.772 1.00 7.67 N ATOM 1180 CA PHE A 74 -5.008 18.140 -11.101 1.00 9.00 C ATOM 1181 C PHE A 74 -5.851 17.696 -9.890 1.00 9.53 C ATOM 1182 O PHE A 74 -7.071 17.831 -9.890 1.00 10.41 O ATOM 1183 CB PHE A 74 -5.201 17.136 -12.254 1.00 9.78 C ATOM 1184 CG PHE A 74 -6.500 17.333 -13.013 1.00 10.89 C ATOM 1185 CD1 PHE A 74 -7.677 16.691 -12.588 1.00 11.55 C ATOM 1186 CD2 PHE A 74 -6.527 18.156 -14.154 1.00 11.65 C ATOM 1187 CE1 PHE A 74 -8.875 16.873 -13.297 1.00 12.89 C ATOM 1188 CE2 PHE A 74 -7.730 18.349 -14.854 1.00 12.94 C ATOM 1189 CZ PHE A 74 -8.906 17.715 -14.421 1.00 13.53 C ATOM 0 H PHE A 74 -3.386 18.055 -9.798 1.00 7.67 H new ATOM 0 HA PHE A 74 -5.356 19.126 -11.408 1.00 9.00 H new ATOM 0 HB2 PHE A 74 -4.366 17.226 -12.948 1.00 9.78 H new ATOM 0 HB3 PHE A 74 -5.173 16.123 -11.852 1.00 9.78 H new ATOM 0 HD1 PHE A 74 -7.659 16.057 -11.714 1.00 11.55 H new ATOM 0 HD2 PHE A 74 -5.622 18.640 -14.492 1.00 11.65 H new ATOM 0 HE1 PHE A 74 -9.773 16.365 -12.978 1.00 12.89 H new ATOM 0 HE2 PHE A 74 -7.750 18.986 -15.726 1.00 12.94 H new ATOM 0 HZ PHE A 74 -9.833 17.875 -14.952 1.00 13.53 H new ATOM 1199 N GLU A 75 -5.228 17.135 -8.853 1.00 9.42 N ATOM 1200 CA GLU A 75 -5.867 16.706 -7.611 1.00 10.37 C ATOM 1201 C GLU A 75 -6.256 17.883 -6.701 1.00 10.52 C ATOM 1202 O GLU A 75 -6.796 17.627 -5.620 1.00 11.45 O ATOM 1203 CB GLU A 75 -4.926 15.722 -6.883 1.00 10.40 C ATOM 1204 CG GLU A 75 -5.299 14.264 -7.150 1.00 11.81 C ATOM 1205 CD GLU A 75 -6.495 13.819 -6.340 1.00 13.06 C ATOM 1206 OE1 GLU A 75 -7.638 14.054 -6.779 1.00 13.69 O ATOM 1207 OE2 GLU A 75 -6.286 13.147 -5.311 1.00 13.73 O ATOM 0 H GLU A 75 -4.223 16.960 -8.857 1.00 9.42 H new ATOM 0 HA GLU A 75 -6.804 16.208 -7.863 1.00 10.37 H new ATOM 0 HB2 GLU A 75 -3.900 15.898 -7.205 1.00 10.40 H new ATOM 0 HB3 GLU A 75 -4.961 15.914 -5.811 1.00 10.40 H new ATOM 0 HG2 GLU A 75 -5.513 14.135 -8.211 1.00 11.81 H new ATOM 0 HG3 GLU A 75 -4.447 13.625 -6.917 1.00 11.81 H new ATOM 1214 N GLN A 76 -6.008 19.126 -7.138 1.00 9.95 N ATOM 1215 CA GLN A 76 -6.501 20.365 -6.554 1.00 10.49 C ATOM 1216 C GLN A 76 -6.444 20.346 -5.025 1.00 11.21 C ATOM 1217 O GLN A 76 -7.510 20.344 -4.380 1.00 11.67 O ATOM 1218 CB GLN A 76 -7.904 20.645 -7.095 1.00 11.36 C ATOM 1219 CG GLN A 76 -8.415 22.031 -6.668 1.00 11.72 C ATOM 1220 CD GLN A 76 -9.839 21.953 -6.141 1.00 12.70 C ATOM 1221 OE1 GLN A 76 -10.766 22.525 -6.715 1.00 13.58 O ATOM 1222 NE2 GLN A 76 -10.041 21.209 -5.064 1.00 12.88 N ATOM 1223 OXT GLN A 76 -5.320 20.213 -4.500 1.00 11.67 O ATOM 0 H GLN A 76 -5.423 19.295 -7.957 1.00 9.95 H new ATOM 0 HA GLN A 76 -5.848 21.186 -6.849 1.00 10.49 H new ATOM 0 HB2 GLN A 76 -7.893 20.581 -8.183 1.00 11.36 H new ATOM 0 HB3 GLN A 76 -8.591 19.878 -6.737 1.00 11.36 H new ATOM 0 HG2 GLN A 76 -7.761 22.441 -5.898 1.00 11.72 H new ATOM 0 HG3 GLN A 76 -8.375 22.714 -7.517 1.00 11.72 H new ATOM 0 HE21 GLN A 76 -9.254 20.747 -4.609 1.00 12.88 H new ATOM 0 HE22 GLN A 76 -10.983 21.098 -4.690 1.00 12.88 H new TER 1232 GLN A 76