USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 356 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 33 SER OG : rot -45:sc= 1.28 USER MOD Set 1.2: A 40 HIS : no HD1:sc= 0 X(o=1.3,f=1.2) USER MOD Single : A 1 GLY N :NH3+ 129:sc= 0.0193 (180deg=0) USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 GLN : amide:sc= -0.91! C(o=-0.91!,f=-4.4!) USER MOD Single : A 7 THR OG1 : rot 39:sc= -1.64! USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 GLN :FLIP amide:sc= 0 F(o=-0.59,f=0) USER MOD Single : A 10 LYS NZ :NH3+ 171:sc=-0.00436 (180deg=-0.125) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= -2.43! C(o=-2.4!,f=-5.8!) USER MOD Single : A 30 HIS : no HD1:sc= -1.17 X(o=-1.2,f=-1.1) USER MOD Single : A 37 GLN :FLIP amide:sc= -0.101 F(o=-1,f=-0.1) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -166:sc= -0.0117 (180deg=-0.239) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.352 -9.186 20.883 1.00 16.57 N ATOM 2 CA GLY A 1 -8.762 -8.143 20.011 1.00 16.05 C ATOM 3 C GLY A 1 -9.735 -7.674 18.951 1.00 15.39 C ATOM 4 O GLY A 1 -10.546 -8.457 18.452 1.00 15.39 O ATOM 0 H1 GLY A 1 -8.708 -10.001 20.934 1.00 16.57 H new ATOM 0 H2 GLY A 1 -9.497 -8.799 21.838 1.00 16.57 H new ATOM 0 H3 GLY A 1 -10.266 -9.490 20.491 1.00 16.57 H new ATOM 0 HA2 GLY A 1 -8.452 -7.294 20.620 1.00 16.05 H new ATOM 0 HA3 GLY A 1 -7.865 -8.536 19.532 1.00 16.05 H new ATOM 10 N ALA A 2 -9.658 -6.399 18.608 1.00 15.00 N ATOM 11 CA ALA A 2 -10.557 -5.810 17.632 1.00 14.51 C ATOM 12 C ALA A 2 -9.875 -5.677 16.276 1.00 13.72 C ATOM 13 O ALA A 2 -9.299 -4.633 15.953 1.00 13.57 O ATOM 14 CB ALA A 2 -11.037 -4.455 18.122 1.00 14.90 C ATOM 0 H ALA A 2 -8.975 -5.748 18.996 1.00 15.00 H new ATOM 0 HA ALA A 2 -11.418 -6.468 17.512 1.00 14.51 H new ATOM 0 HB1 ALA A 2 -11.711 -4.019 17.384 1.00 14.90 H new ATOM 0 HB2 ALA A 2 -11.564 -4.576 19.068 1.00 14.90 H new ATOM 0 HB3 ALA A 2 -10.181 -3.796 18.265 1.00 14.90 H new ATOM 20 N MET A 3 -9.941 -6.735 15.485 1.00 13.39 N ATOM 21 CA MET A 3 -9.321 -6.740 14.171 1.00 12.79 C ATOM 22 C MET A 3 -10.353 -7.097 13.108 1.00 11.93 C ATOM 23 O MET A 3 -10.769 -8.252 12.991 1.00 11.75 O ATOM 24 CB MET A 3 -8.141 -7.722 14.147 1.00 13.21 C ATOM 25 CG MET A 3 -7.260 -7.624 12.905 1.00 13.71 C ATOM 26 SD MET A 3 -8.009 -8.363 11.437 1.00 14.16 S ATOM 27 CE MET A 3 -6.750 -8.021 10.208 1.00 14.85 C ATOM 0 H MET A 3 -10.418 -7.602 15.731 1.00 13.39 H new ATOM 0 HA MET A 3 -8.937 -5.744 13.952 1.00 12.79 H new ATOM 0 HB2 MET A 3 -7.524 -7.550 15.029 1.00 13.21 H new ATOM 0 HB3 MET A 3 -8.529 -8.738 14.222 1.00 13.21 H new ATOM 0 HG2 MET A 3 -7.042 -6.575 12.704 1.00 13.71 H new ATOM 0 HG3 MET A 3 -6.307 -8.115 13.104 1.00 13.71 H new ATOM 0 HE1 MET A 3 -7.066 -8.417 9.243 1.00 14.85 H new ATOM 0 HE2 MET A 3 -6.603 -6.944 10.128 1.00 14.85 H new ATOM 0 HE3 MET A 3 -5.814 -8.494 10.505 1.00 14.85 H new ATOM 37 N GLU A 4 -10.775 -6.094 12.354 1.00 11.61 N ATOM 38 CA GLU A 4 -11.749 -6.272 11.286 1.00 10.99 C ATOM 39 C GLU A 4 -11.672 -5.090 10.324 1.00 10.29 C ATOM 40 O GLU A 4 -12.250 -4.031 10.579 1.00 10.23 O ATOM 41 CB GLU A 4 -13.163 -6.397 11.870 1.00 11.36 C ATOM 42 CG GLU A 4 -14.255 -6.575 10.823 1.00 11.71 C ATOM 43 CD GLU A 4 -14.110 -7.859 10.031 1.00 12.04 C ATOM 44 OE1 GLU A 4 -13.360 -7.865 9.033 1.00 12.13 O ATOM 45 OE2 GLU A 4 -14.735 -8.872 10.405 1.00 12.38 O ATOM 0 H GLU A 4 -10.452 -5.133 12.465 1.00 11.61 H new ATOM 0 HA GLU A 4 -11.522 -7.189 10.742 1.00 10.99 H new ATOM 0 HB2 GLU A 4 -13.188 -7.246 12.554 1.00 11.36 H new ATOM 0 HB3 GLU A 4 -13.381 -5.506 12.459 1.00 11.36 H new ATOM 0 HG2 GLU A 4 -15.228 -6.565 11.315 1.00 11.71 H new ATOM 0 HG3 GLU A 4 -14.236 -5.727 10.138 1.00 11.71 H new ATOM 52 N VAL A 5 -10.942 -5.267 9.231 1.00 10.00 N ATOM 53 CA VAL A 5 -10.769 -4.204 8.252 1.00 9.55 C ATOM 54 C VAL A 5 -12.050 -4.017 7.448 1.00 8.56 C ATOM 55 O VAL A 5 -12.399 -4.847 6.605 1.00 8.34 O ATOM 56 CB VAL A 5 -9.591 -4.489 7.298 1.00 10.05 C ATOM 57 CG1 VAL A 5 -9.337 -3.298 6.384 1.00 10.49 C ATOM 58 CG2 VAL A 5 -8.338 -4.835 8.087 1.00 10.72 C ATOM 0 H VAL A 5 -10.461 -6.136 9.001 1.00 10.00 H new ATOM 0 HA VAL A 5 -10.543 -3.289 8.799 1.00 9.55 H new ATOM 0 HB VAL A 5 -9.854 -5.345 6.676 1.00 10.05 H new ATOM 0 HG11 VAL A 5 -8.502 -3.521 5.720 1.00 10.49 H new ATOM 0 HG12 VAL A 5 -10.229 -3.098 5.791 1.00 10.49 H new ATOM 0 HG13 VAL A 5 -9.098 -2.422 6.986 1.00 10.49 H new ATOM 0 HG21 VAL A 5 -7.517 -5.033 7.398 1.00 10.72 H new ATOM 0 HG22 VAL A 5 -8.074 -3.999 8.735 1.00 10.72 H new ATOM 0 HG23 VAL A 5 -8.524 -5.721 8.694 1.00 10.72 H new ATOM 68 N GLN A 6 -12.740 -2.921 7.722 1.00 8.21 N ATOM 69 CA GLN A 6 -14.039 -2.652 7.129 1.00 7.51 C ATOM 70 C GLN A 6 -13.904 -2.094 5.711 1.00 6.86 C ATOM 71 O GLN A 6 -13.891 -0.883 5.495 1.00 6.99 O ATOM 72 CB GLN A 6 -14.865 -1.700 8.021 1.00 8.02 C ATOM 73 CG GLN A 6 -14.184 -0.379 8.381 1.00 8.25 C ATOM 74 CD GLN A 6 -13.079 -0.525 9.414 1.00 8.71 C ATOM 75 OE1 GLN A 6 -11.916 -0.734 9.075 1.00 8.94 O ATOM 76 NE2 GLN A 6 -13.436 -0.419 10.681 1.00 9.12 N ATOM 0 H GLN A 6 -12.416 -2.195 8.360 1.00 8.21 H new ATOM 0 HA GLN A 6 -14.572 -3.600 7.059 1.00 7.51 H new ATOM 0 HB2 GLN A 6 -15.804 -1.478 7.514 1.00 8.02 H new ATOM 0 HB3 GLN A 6 -15.117 -2.222 8.944 1.00 8.02 H new ATOM 0 HG2 GLN A 6 -13.768 0.064 7.476 1.00 8.25 H new ATOM 0 HG3 GLN A 6 -14.934 0.315 8.760 1.00 8.25 H new ATOM 0 HE21 GLN A 6 -14.411 -0.245 10.923 1.00 9.12 H new ATOM 0 HE22 GLN A 6 -12.736 -0.511 11.417 1.00 9.12 H new ATOM 85 N THR A 7 -13.792 -2.995 4.748 1.00 6.49 N ATOM 86 CA THR A 7 -13.734 -2.614 3.349 1.00 6.18 C ATOM 87 C THR A 7 -13.893 -3.844 2.464 1.00 5.42 C ATOM 88 O THR A 7 -13.683 -4.975 2.911 1.00 5.59 O ATOM 89 CB THR A 7 -12.412 -1.894 3.006 1.00 6.94 C ATOM 90 OG1 THR A 7 -12.489 -1.346 1.685 1.00 7.11 O ATOM 91 CG2 THR A 7 -11.224 -2.844 3.097 1.00 7.53 C ATOM 0 H THR A 7 -13.739 -4.000 4.913 1.00 6.49 H new ATOM 0 HA THR A 7 -14.553 -1.919 3.164 1.00 6.18 H new ATOM 0 HB THR A 7 -12.264 -1.094 3.731 1.00 6.94 H new ATOM 0 HG1 THR A 7 -13.387 -0.984 1.533 1.00 7.11 H new ATOM 0 HG21 THR A 7 -10.309 -2.307 2.850 1.00 7.53 H new ATOM 0 HG22 THR A 7 -11.151 -3.239 4.110 1.00 7.53 H new ATOM 0 HG23 THR A 7 -11.362 -3.667 2.396 1.00 7.53 H new ATOM 99 N SER A 8 -14.284 -3.620 1.221 1.00 4.98 N ATOM 100 CA SER A 8 -14.511 -4.705 0.287 1.00 4.63 C ATOM 101 C SER A 8 -13.505 -4.666 -0.864 1.00 3.83 C ATOM 102 O SER A 8 -13.196 -5.695 -1.461 1.00 4.10 O ATOM 103 CB SER A 8 -15.936 -4.620 -0.261 1.00 5.29 C ATOM 104 OG SER A 8 -16.874 -4.453 0.792 1.00 5.79 O ATOM 0 H SER A 8 -14.451 -2.691 0.836 1.00 4.98 H new ATOM 0 HA SER A 8 -14.378 -5.648 0.817 1.00 4.63 H new ATOM 0 HB2 SER A 8 -16.013 -3.785 -0.958 1.00 5.29 H new ATOM 0 HB3 SER A 8 -16.169 -5.525 -0.821 1.00 5.29 H new ATOM 0 HG SER A 8 -17.779 -4.399 0.419 1.00 5.79 H new ATOM 110 N GLN A 9 -12.997 -3.478 -1.184 1.00 3.35 N ATOM 111 CA GLN A 9 -12.087 -3.329 -2.316 1.00 3.09 C ATOM 112 C GLN A 9 -10.830 -2.544 -1.947 1.00 2.31 C ATOM 113 O GLN A 9 -9.832 -2.590 -2.670 1.00 2.73 O ATOM 114 CB GLN A 9 -12.796 -2.644 -3.491 1.00 3.84 C ATOM 115 CG GLN A 9 -14.019 -3.397 -3.990 1.00 4.69 C ATOM 116 CD GLN A 9 -14.582 -2.837 -5.283 1.00 5.61 C ATOM 117 OE1 GLN A 9 -14.411 -1.543 -5.510 1.00 6.18 O flip ATOM 118 NE2 GLN A 9 -15.163 -3.569 -6.081 1.00 6.12 N flip ATOM 0 H GLN A 9 -13.197 -2.613 -0.681 1.00 3.35 H new ATOM 0 HA GLN A 9 -11.780 -4.333 -2.609 1.00 3.09 H new ATOM 0 HB2 GLN A 9 -13.097 -1.641 -3.188 1.00 3.84 H new ATOM 0 HB3 GLN A 9 -12.090 -2.530 -4.313 1.00 3.84 H new ATOM 0 HG2 GLN A 9 -13.756 -4.444 -4.140 1.00 4.69 H new ATOM 0 HG3 GLN A 9 -14.793 -3.369 -3.223 1.00 4.69 H new ATOM 0 HE21 GLN A 9 -15.277 -4.561 -5.874 1.00 6.12 H new ATOM 0 HE22 GLN A 9 -15.532 -3.184 -6.951 1.00 6.12 H new ATOM 127 N LYS A 10 -10.861 -1.833 -0.826 1.00 1.81 N ATOM 128 CA LYS A 10 -9.721 -1.010 -0.429 1.00 1.63 C ATOM 129 C LYS A 10 -8.688 -1.845 0.317 1.00 1.14 C ATOM 130 O LYS A 10 -8.495 -1.698 1.523 1.00 1.76 O ATOM 131 CB LYS A 10 -10.155 0.184 0.431 1.00 2.46 C ATOM 132 CG LYS A 10 -10.883 1.285 -0.334 1.00 3.20 C ATOM 133 CD LYS A 10 -12.267 0.851 -0.793 1.00 4.16 C ATOM 134 CE LYS A 10 -13.005 1.977 -1.500 1.00 4.95 C ATOM 135 NZ LYS A 10 -12.300 2.426 -2.728 1.00 5.78 N ATOM 0 H LYS A 10 -11.651 -1.808 -0.182 1.00 1.81 H new ATOM 0 HA LYS A 10 -9.270 -0.620 -1.341 1.00 1.63 H new ATOM 0 HB2 LYS A 10 -10.804 -0.176 1.229 1.00 2.46 H new ATOM 0 HB3 LYS A 10 -9.273 0.612 0.907 1.00 2.46 H new ATOM 0 HG2 LYS A 10 -10.973 2.167 0.300 1.00 3.20 H new ATOM 0 HG3 LYS A 10 -10.290 1.575 -1.201 1.00 3.20 H new ATOM 0 HD2 LYS A 10 -12.176 -0.003 -1.465 1.00 4.16 H new ATOM 0 HD3 LYS A 10 -12.848 0.519 0.067 1.00 4.16 H new ATOM 0 HE2 LYS A 10 -14.009 1.643 -1.761 1.00 4.95 H new ATOM 0 HE3 LYS A 10 -13.117 2.820 -0.818 1.00 4.95 H new ATOM 0 HZ1 LYS A 10 -12.908 3.083 -3.257 1.00 5.78 H new ATOM 0 HZ2 LYS A 10 -11.417 2.908 -2.465 1.00 5.78 H new ATOM 0 HZ3 LYS A 10 -12.080 1.602 -3.323 1.00 5.78 H new ATOM 149 N SER A 11 -8.048 -2.740 -0.412 1.00 0.75 N ATOM 150 CA SER A 11 -6.986 -3.562 0.135 1.00 0.74 C ATOM 151 C SER A 11 -5.760 -3.481 -0.766 1.00 0.56 C ATOM 152 O SER A 11 -5.496 -4.376 -1.569 1.00 0.73 O ATOM 153 CB SER A 11 -7.456 -5.008 0.279 1.00 1.28 C ATOM 154 OG SER A 11 -8.567 -5.095 1.158 1.00 1.89 O ATOM 0 H SER A 11 -8.249 -2.917 -1.396 1.00 0.75 H new ATOM 0 HA SER A 11 -6.719 -3.192 1.125 1.00 0.74 H new ATOM 0 HB2 SER A 11 -7.729 -5.405 -0.699 1.00 1.28 H new ATOM 0 HB3 SER A 11 -6.640 -5.624 0.656 1.00 1.28 H new ATOM 0 HG SER A 11 -8.852 -6.030 1.234 1.00 1.89 H new ATOM 160 N TYR A 12 -5.025 -2.392 -0.632 1.00 0.36 N ATOM 161 CA TYR A 12 -3.860 -2.141 -1.464 1.00 0.21 C ATOM 162 C TYR A 12 -2.656 -2.881 -0.906 1.00 0.17 C ATOM 163 O TYR A 12 -2.196 -2.580 0.190 1.00 0.22 O ATOM 164 CB TYR A 12 -3.559 -0.643 -1.516 1.00 0.26 C ATOM 165 CG TYR A 12 -4.757 0.221 -1.828 1.00 0.28 C ATOM 166 CD1 TYR A 12 -5.557 0.710 -0.807 1.00 0.63 C ATOM 167 CD2 TYR A 12 -5.086 0.550 -3.134 1.00 0.74 C ATOM 168 CE1 TYR A 12 -6.653 1.501 -1.075 1.00 0.67 C ATOM 169 CE2 TYR A 12 -6.182 1.342 -3.414 1.00 0.78 C ATOM 170 CZ TYR A 12 -6.963 1.815 -2.380 1.00 0.43 C ATOM 171 OH TYR A 12 -8.056 2.605 -2.653 1.00 0.52 O ATOM 0 H TYR A 12 -5.216 -1.660 0.052 1.00 0.36 H new ATOM 0 HA TYR A 12 -4.069 -2.497 -2.473 1.00 0.21 H new ATOM 0 HB2 TYR A 12 -3.143 -0.334 -0.557 1.00 0.26 H new ATOM 0 HB3 TYR A 12 -2.791 -0.465 -2.269 1.00 0.26 H new ATOM 0 HD1 TYR A 12 -5.317 0.467 0.217 1.00 0.63 H new ATOM 0 HD2 TYR A 12 -4.476 0.181 -3.945 1.00 0.74 H new ATOM 0 HE1 TYR A 12 -7.265 1.873 -0.267 1.00 0.67 H new ATOM 0 HE2 TYR A 12 -6.426 1.590 -4.436 1.00 0.78 H new ATOM 0 HH TYR A 12 -8.134 2.732 -3.622 1.00 0.52 H new ATOM 181 N VAL A 13 -2.158 -3.855 -1.646 1.00 0.18 N ATOM 182 CA VAL A 13 -1.034 -4.654 -1.182 1.00 0.20 C ATOM 183 C VAL A 13 0.242 -4.327 -1.956 1.00 0.19 C ATOM 184 O VAL A 13 0.263 -4.374 -3.188 1.00 0.29 O ATOM 185 CB VAL A 13 -1.333 -6.164 -1.308 1.00 0.32 C ATOM 186 CG1 VAL A 13 -0.194 -6.992 -0.730 1.00 0.36 C ATOM 187 CG2 VAL A 13 -2.648 -6.515 -0.628 1.00 0.43 C ATOM 0 H VAL A 13 -2.511 -4.113 -2.568 1.00 0.18 H new ATOM 0 HA VAL A 13 -0.882 -4.406 -0.132 1.00 0.20 H new ATOM 0 HB VAL A 13 -1.424 -6.401 -2.368 1.00 0.32 H new ATOM 0 HG11 VAL A 13 -0.427 -8.052 -0.830 1.00 0.36 H new ATOM 0 HG12 VAL A 13 0.727 -6.771 -1.270 1.00 0.36 H new ATOM 0 HG13 VAL A 13 -0.065 -6.747 0.324 1.00 0.36 H new ATOM 0 HG21 VAL A 13 -2.837 -7.584 -0.730 1.00 0.43 H new ATOM 0 HG22 VAL A 13 -2.591 -6.256 0.429 1.00 0.43 H new ATOM 0 HG23 VAL A 13 -3.459 -5.957 -1.095 1.00 0.43 H new ATOM 197 N CYS A 14 1.296 -3.978 -1.228 1.00 0.16 N ATOM 198 CA CYS A 14 2.619 -3.823 -1.823 1.00 0.22 C ATOM 199 C CYS A 14 3.183 -5.211 -2.108 1.00 0.23 C ATOM 200 O CYS A 14 3.401 -5.997 -1.185 1.00 0.21 O ATOM 201 CB CYS A 14 3.539 -3.039 -0.876 1.00 0.26 C ATOM 202 SG CYS A 14 5.274 -2.908 -1.403 1.00 0.59 S ATOM 0 H CYS A 14 1.261 -3.797 -0.225 1.00 0.16 H new ATOM 0 HA CYS A 14 2.550 -3.261 -2.754 1.00 0.22 H new ATOM 0 HB2 CYS A 14 3.137 -2.033 -0.757 1.00 0.26 H new ATOM 0 HB3 CYS A 14 3.510 -3.512 0.105 1.00 0.26 H new ATOM 207 N PRO A 15 3.446 -5.520 -3.386 1.00 0.33 N ATOM 208 CA PRO A 15 3.771 -6.885 -3.821 1.00 0.42 C ATOM 209 C PRO A 15 5.096 -7.393 -3.266 1.00 0.45 C ATOM 210 O PRO A 15 5.317 -8.602 -3.173 1.00 0.57 O ATOM 211 CB PRO A 15 3.836 -6.773 -5.345 1.00 0.53 C ATOM 212 CG PRO A 15 4.118 -5.335 -5.615 1.00 0.61 C ATOM 213 CD PRO A 15 3.454 -4.566 -4.510 1.00 0.41 C ATOM 0 HA PRO A 15 3.032 -7.601 -3.461 1.00 0.42 H new ATOM 0 HB2 PRO A 15 4.618 -7.412 -5.755 1.00 0.53 H new ATOM 0 HB3 PRO A 15 2.897 -7.084 -5.804 1.00 0.53 H new ATOM 0 HG2 PRO A 15 5.191 -5.145 -5.632 1.00 0.61 H new ATOM 0 HG3 PRO A 15 3.726 -5.037 -6.587 1.00 0.61 H new ATOM 0 HD2 PRO A 15 4.006 -3.659 -4.263 1.00 0.41 H new ATOM 0 HD3 PRO A 15 2.444 -4.260 -4.784 1.00 0.41 H new ATOM 221 N ASN A 16 5.965 -6.473 -2.882 1.00 0.42 N ATOM 222 CA ASN A 16 7.288 -6.838 -2.396 1.00 0.51 C ATOM 223 C ASN A 16 7.264 -7.164 -0.906 1.00 0.41 C ATOM 224 O ASN A 16 7.953 -8.077 -0.454 1.00 0.56 O ATOM 225 CB ASN A 16 8.282 -5.704 -2.659 1.00 0.66 C ATOM 226 CG ASN A 16 9.694 -6.060 -2.230 1.00 0.85 C ATOM 227 OD1 ASN A 16 10.081 -5.837 -1.084 1.00 1.24 O ATOM 228 ND2 ASN A 16 10.474 -6.610 -3.147 1.00 1.05 N ATOM 0 H ASN A 16 5.780 -5.470 -2.897 1.00 0.42 H new ATOM 0 HA ASN A 16 7.604 -7.730 -2.937 1.00 0.51 H new ATOM 0 HB2 ASN A 16 8.279 -5.461 -3.722 1.00 0.66 H new ATOM 0 HB3 ASN A 16 7.958 -4.810 -2.126 1.00 0.66 H new ATOM 0 HD21 ASN A 16 11.434 -6.865 -2.914 1.00 1.05 H new ATOM 0 HD22 ASN A 16 10.115 -6.779 -4.087 1.00 1.05 H new ATOM 235 N CYS A 17 6.457 -6.432 -0.147 1.00 0.26 N ATOM 236 CA CYS A 17 6.476 -6.559 1.306 1.00 0.29 C ATOM 237 C CYS A 17 5.255 -7.316 1.832 1.00 0.24 C ATOM 238 O CYS A 17 5.267 -7.824 2.953 1.00 0.36 O ATOM 239 CB CYS A 17 6.544 -5.176 1.953 1.00 0.45 C ATOM 240 SG CYS A 17 7.710 -4.047 1.155 1.00 0.78 S ATOM 0 H CYS A 17 5.788 -5.752 -0.508 1.00 0.26 H new ATOM 0 HA CYS A 17 7.363 -7.134 1.571 1.00 0.29 H new ATOM 0 HB2 CYS A 17 5.550 -4.728 1.935 1.00 0.45 H new ATOM 0 HB3 CYS A 17 6.823 -5.290 3.001 1.00 0.45 H new ATOM 245 N GLY A 18 4.204 -7.384 1.021 1.00 0.18 N ATOM 246 CA GLY A 18 2.979 -8.042 1.447 1.00 0.22 C ATOM 247 C GLY A 18 2.157 -7.162 2.366 1.00 0.20 C ATOM 248 O GLY A 18 1.255 -7.637 3.058 1.00 0.30 O ATOM 0 H GLY A 18 4.177 -6.996 0.078 1.00 0.18 H new ATOM 0 HA2 GLY A 18 2.386 -8.307 0.572 1.00 0.22 H new ATOM 0 HA3 GLY A 18 3.225 -8.972 1.959 1.00 0.22 H new ATOM 252 N LYS A 19 2.474 -5.875 2.364 1.00 0.14 N ATOM 253 CA LYS A 19 1.830 -4.914 3.249 1.00 0.16 C ATOM 254 C LYS A 19 0.503 -4.447 2.650 1.00 0.16 C ATOM 255 O LYS A 19 0.453 -4.060 1.482 1.00 0.21 O ATOM 256 CB LYS A 19 2.760 -3.716 3.461 1.00 0.22 C ATOM 257 CG LYS A 19 2.393 -2.847 4.649 1.00 0.31 C ATOM 258 CD LYS A 19 2.820 -3.482 5.959 1.00 0.47 C ATOM 259 CE LYS A 19 2.353 -2.662 7.148 1.00 0.68 C ATOM 260 NZ LYS A 19 2.792 -3.254 8.435 1.00 1.61 N ATOM 0 H LYS A 19 3.182 -5.469 1.752 1.00 0.14 H new ATOM 0 HA LYS A 19 1.628 -5.391 4.208 1.00 0.16 H new ATOM 0 HB2 LYS A 19 3.779 -4.080 3.592 1.00 0.22 H new ATOM 0 HB3 LYS A 19 2.754 -3.102 2.560 1.00 0.22 H new ATOM 0 HG2 LYS A 19 2.866 -1.871 4.546 1.00 0.31 H new ATOM 0 HG3 LYS A 19 1.316 -2.680 4.659 1.00 0.31 H new ATOM 0 HD2 LYS A 19 2.411 -4.490 6.027 1.00 0.47 H new ATOM 0 HD3 LYS A 19 3.906 -3.576 5.983 1.00 0.47 H new ATOM 0 HE2 LYS A 19 2.742 -1.647 7.064 1.00 0.68 H new ATOM 0 HE3 LYS A 19 1.266 -2.589 7.134 1.00 0.68 H new ATOM 0 HZ1 LYS A 19 2.453 -2.664 9.222 1.00 1.61 H new ATOM 0 HZ2 LYS A 19 2.401 -4.213 8.527 1.00 1.61 H new ATOM 0 HZ3 LYS A 19 3.831 -3.300 8.460 1.00 1.61 H new ATOM 274 N ILE A 20 -0.562 -4.489 3.446 1.00 0.16 N ATOM 275 CA ILE A 20 -1.887 -4.096 2.976 1.00 0.19 C ATOM 276 C ILE A 20 -2.306 -2.745 3.565 1.00 0.15 C ATOM 277 O ILE A 20 -2.219 -2.526 4.774 1.00 0.17 O ATOM 278 CB ILE A 20 -2.947 -5.173 3.310 1.00 0.29 C ATOM 279 CG1 ILE A 20 -4.345 -4.703 2.895 1.00 1.32 C ATOM 280 CG2 ILE A 20 -2.914 -5.528 4.791 1.00 1.42 C ATOM 281 CD1 ILE A 20 -5.436 -5.705 3.195 1.00 1.77 C ATOM 0 H ILE A 20 -0.533 -4.791 4.420 1.00 0.16 H new ATOM 0 HA ILE A 20 -1.827 -3.998 1.892 1.00 0.19 H new ATOM 0 HB ILE A 20 -2.707 -6.072 2.743 1.00 0.29 H new ATOM 0 HG12 ILE A 20 -4.571 -3.768 3.407 1.00 1.32 H new ATOM 0 HG13 ILE A 20 -4.344 -4.489 1.826 1.00 1.32 H new ATOM 0 HG21 ILE A 20 -3.668 -6.287 5.000 1.00 1.42 H new ATOM 0 HG22 ILE A 20 -1.928 -5.915 5.051 1.00 1.42 H new ATOM 0 HG23 ILE A 20 -3.122 -4.637 5.383 1.00 1.42 H new ATOM 0 HD11 ILE A 20 -6.397 -5.303 2.874 1.00 1.77 H new ATOM 0 HD12 ILE A 20 -5.234 -6.634 2.661 1.00 1.77 H new ATOM 0 HD13 ILE A 20 -5.465 -5.902 4.267 1.00 1.77 H new ATOM 293 N PHE A 21 -2.718 -1.833 2.698 1.00 0.15 N ATOM 294 CA PHE A 21 -3.141 -0.510 3.102 1.00 0.12 C ATOM 295 C PHE A 21 -4.592 -0.300 2.731 1.00 0.13 C ATOM 296 O PHE A 21 -5.086 -0.880 1.764 1.00 0.19 O ATOM 297 CB PHE A 21 -2.271 0.555 2.447 1.00 0.18 C ATOM 298 CG PHE A 21 -0.864 0.569 2.962 1.00 0.22 C ATOM 299 CD1 PHE A 21 0.089 -0.278 2.430 1.00 0.43 C ATOM 300 CD2 PHE A 21 -0.496 1.436 3.974 1.00 0.44 C ATOM 301 CE1 PHE A 21 1.383 -0.260 2.897 1.00 0.46 C ATOM 302 CE2 PHE A 21 0.796 1.457 4.448 1.00 0.50 C ATOM 303 CZ PHE A 21 1.737 0.609 3.910 1.00 0.37 C ATOM 0 H PHE A 21 -2.767 -1.995 1.692 1.00 0.15 H new ATOM 0 HA PHE A 21 -3.032 -0.423 4.183 1.00 0.12 H new ATOM 0 HB2 PHE A 21 -2.255 0.389 1.370 1.00 0.18 H new ATOM 0 HB3 PHE A 21 -2.721 1.534 2.612 1.00 0.18 H new ATOM 0 HD1 PHE A 21 -0.185 -0.961 1.640 1.00 0.43 H new ATOM 0 HD2 PHE A 21 -1.231 2.105 4.398 1.00 0.44 H new ATOM 0 HE1 PHE A 21 2.121 -0.924 2.472 1.00 0.46 H new ATOM 0 HE2 PHE A 21 1.071 2.137 5.240 1.00 0.50 H new ATOM 0 HZ PHE A 21 2.752 0.623 4.280 1.00 0.37 H new ATOM 313 N ARG A 22 -5.270 0.518 3.506 1.00 0.13 N ATOM 314 CA ARG A 22 -6.660 0.820 3.246 1.00 0.17 C ATOM 315 C ARG A 22 -6.791 2.176 2.552 1.00 0.14 C ATOM 316 O ARG A 22 -7.827 2.494 1.966 1.00 0.24 O ATOM 317 CB ARG A 22 -7.436 0.824 4.556 1.00 0.27 C ATOM 318 CG ARG A 22 -8.933 0.869 4.359 1.00 0.39 C ATOM 319 CD ARG A 22 -9.657 1.022 5.685 1.00 0.57 C ATOM 320 NE ARG A 22 -11.057 1.399 5.515 1.00 1.38 N ATOM 321 CZ ARG A 22 -11.822 1.865 6.499 1.00 1.88 C ATOM 322 NH1 ARG A 22 -11.333 1.976 7.728 1.00 1.79 N ATOM 323 NH2 ARG A 22 -13.076 2.222 6.251 1.00 2.85 N ATOM 0 H ARG A 22 -4.880 0.987 4.323 1.00 0.13 H new ATOM 0 HA ARG A 22 -7.071 0.055 2.587 1.00 0.17 H new ATOM 0 HB2 ARG A 22 -7.178 -0.068 5.127 1.00 0.27 H new ATOM 0 HB3 ARG A 22 -7.128 1.684 5.151 1.00 0.27 H new ATOM 0 HG2 ARG A 22 -9.191 1.700 3.703 1.00 0.39 H new ATOM 0 HG3 ARG A 22 -9.265 -0.043 3.864 1.00 0.39 H new ATOM 0 HD2 ARG A 22 -9.601 0.084 6.237 1.00 0.57 H new ATOM 0 HD3 ARG A 22 -9.151 1.777 6.287 1.00 0.57 H new ATOM 0 HE ARG A 22 -11.473 1.300 4.589 1.00 1.38 H new ATOM 0 HH11 ARG A 22 -10.369 1.704 7.920 1.00 1.79 H new ATOM 0 HH12 ARG A 22 -11.921 2.334 8.481 1.00 1.79 H new ATOM 0 HH21 ARG A 22 -13.453 2.139 5.307 1.00 2.85 H new ATOM 0 HH22 ARG A 22 -13.663 2.579 7.005 1.00 2.85 H new ATOM 337 N TRP A 23 -5.730 2.969 2.622 1.00 0.13 N ATOM 338 CA TRP A 23 -5.732 4.305 2.043 1.00 0.14 C ATOM 339 C TRP A 23 -4.599 4.432 1.032 1.00 0.12 C ATOM 340 O TRP A 23 -3.536 3.834 1.197 1.00 0.15 O ATOM 341 CB TRP A 23 -5.569 5.358 3.142 1.00 0.20 C ATOM 342 CG TRP A 23 -6.365 5.061 4.376 1.00 0.26 C ATOM 343 CD1 TRP A 23 -5.875 4.644 5.578 1.00 0.31 C ATOM 344 CD2 TRP A 23 -7.788 5.141 4.530 1.00 0.35 C ATOM 345 NE1 TRP A 23 -6.901 4.462 6.472 1.00 0.38 N ATOM 346 CE2 TRP A 23 -8.086 4.758 5.851 1.00 0.41 C ATOM 347 CE3 TRP A 23 -8.838 5.497 3.682 1.00 0.44 C ATOM 348 CZ2 TRP A 23 -9.388 4.725 6.341 1.00 0.52 C ATOM 349 CZ3 TRP A 23 -10.129 5.461 4.172 1.00 0.57 C ATOM 350 CH2 TRP A 23 -10.394 5.078 5.488 1.00 0.59 C ATOM 0 H TRP A 23 -4.854 2.709 3.076 1.00 0.13 H new ATOM 0 HA TRP A 23 -6.684 4.469 1.538 1.00 0.14 H new ATOM 0 HB2 TRP A 23 -4.515 5.434 3.409 1.00 0.20 H new ATOM 0 HB3 TRP A 23 -5.869 6.330 2.751 1.00 0.20 H new ATOM 0 HD1 TRP A 23 -4.830 4.480 5.796 1.00 0.31 H new ATOM 0 HE1 TRP A 23 -6.798 4.157 7.440 1.00 0.38 H new ATOM 0 HE3 TRP A 23 -8.645 5.795 2.662 1.00 0.44 H new ATOM 0 HZ2 TRP A 23 -9.595 4.431 7.359 1.00 0.52 H new ATOM 0 HZ3 TRP A 23 -10.949 5.734 3.525 1.00 0.57 H new ATOM 0 HH2 TRP A 23 -11.415 5.061 5.838 1.00 0.59 H new ATOM 361 N ARG A 24 -4.841 5.208 -0.013 1.00 0.16 N ATOM 362 CA ARG A 24 -3.892 5.362 -1.107 1.00 0.20 C ATOM 363 C ARG A 24 -2.670 6.194 -0.708 1.00 0.16 C ATOM 364 O ARG A 24 -1.551 5.874 -1.104 1.00 0.18 O ATOM 365 CB ARG A 24 -4.585 5.995 -2.318 1.00 0.33 C ATOM 366 CG ARG A 24 -3.646 6.262 -3.481 1.00 0.99 C ATOM 367 CD ARG A 24 -4.379 6.842 -4.676 1.00 1.17 C ATOM 368 NE ARG A 24 -3.454 7.224 -5.740 1.00 1.84 N ATOM 369 CZ ARG A 24 -3.650 6.970 -7.032 1.00 2.36 C ATOM 370 NH1 ARG A 24 -4.760 6.364 -7.438 1.00 2.35 N ATOM 371 NH2 ARG A 24 -2.736 7.336 -7.920 1.00 3.34 N ATOM 0 H ARG A 24 -5.699 5.748 -0.128 1.00 0.16 H new ATOM 0 HA ARG A 24 -3.534 4.366 -1.366 1.00 0.20 H new ATOM 0 HB2 ARG A 24 -5.387 5.337 -2.653 1.00 0.33 H new ATOM 0 HB3 ARG A 24 -5.048 6.933 -2.012 1.00 0.33 H new ATOM 0 HG2 ARG A 24 -2.863 6.952 -3.165 1.00 0.99 H new ATOM 0 HG3 ARG A 24 -3.155 5.334 -3.772 1.00 0.99 H new ATOM 0 HD2 ARG A 24 -5.091 6.110 -5.057 1.00 1.17 H new ATOM 0 HD3 ARG A 24 -4.954 7.713 -4.363 1.00 1.17 H new ATOM 0 HE ARG A 24 -2.602 7.718 -5.476 1.00 1.84 H new ATOM 0 HH11 ARG A 24 -5.469 6.090 -6.758 1.00 2.35 H new ATOM 0 HH12 ARG A 24 -4.903 6.173 -8.430 1.00 2.35 H new ATOM 0 HH21 ARG A 24 -1.887 7.810 -7.612 1.00 3.34 H new ATOM 0 HH22 ARG A 24 -2.882 7.143 -8.911 1.00 3.34 H new ATOM 385 N VAL A 25 -2.878 7.250 0.075 1.00 0.17 N ATOM 386 CA VAL A 25 -1.796 8.188 0.392 1.00 0.20 C ATOM 387 C VAL A 25 -0.631 7.501 1.107 1.00 0.17 C ATOM 388 O VAL A 25 0.525 7.633 0.697 1.00 0.20 O ATOM 389 CB VAL A 25 -2.291 9.390 1.233 1.00 0.29 C ATOM 390 CG1 VAL A 25 -3.161 10.306 0.389 1.00 0.58 C ATOM 391 CG2 VAL A 25 -3.054 8.931 2.471 1.00 0.47 C ATOM 0 H VAL A 25 -3.776 7.479 0.500 1.00 0.17 H new ATOM 0 HA VAL A 25 -1.439 8.565 -0.566 1.00 0.20 H new ATOM 0 HB VAL A 25 -1.413 9.943 1.567 1.00 0.29 H new ATOM 0 HG11 VAL A 25 -3.501 11.146 0.995 1.00 0.58 H new ATOM 0 HG12 VAL A 25 -2.583 10.679 -0.457 1.00 0.58 H new ATOM 0 HG13 VAL A 25 -4.024 9.751 0.022 1.00 0.58 H new ATOM 0 HG21 VAL A 25 -3.386 9.801 3.037 1.00 0.47 H new ATOM 0 HG22 VAL A 25 -3.920 8.343 2.167 1.00 0.47 H new ATOM 0 HG23 VAL A 25 -2.402 8.320 3.095 1.00 0.47 H new ATOM 401 N ASN A 26 -0.939 6.745 2.148 1.00 0.13 N ATOM 402 CA ASN A 26 0.080 6.021 2.897 1.00 0.14 C ATOM 403 C ASN A 26 0.603 4.838 2.089 1.00 0.11 C ATOM 404 O ASN A 26 1.756 4.435 2.237 1.00 0.14 O ATOM 405 CB ASN A 26 -0.470 5.542 4.244 1.00 0.18 C ATOM 406 CG ASN A 26 -1.932 5.156 4.176 1.00 0.26 C ATOM 407 OD1 ASN A 26 -2.807 5.934 4.550 1.00 0.73 O ATOM 408 ND2 ASN A 26 -2.210 3.982 3.643 1.00 0.24 N ATOM 0 H ASN A 26 -1.889 6.615 2.496 1.00 0.13 H new ATOM 0 HA ASN A 26 0.907 6.705 3.087 1.00 0.14 H new ATOM 0 HB2 ASN A 26 0.112 4.686 4.585 1.00 0.18 H new ATOM 0 HB3 ASN A 26 -0.341 6.331 4.985 1.00 0.18 H new ATOM 0 HD21 ASN A 26 -3.181 3.691 3.529 1.00 0.24 H new ATOM 0 HD22 ASN A 26 -1.454 3.365 3.345 1.00 0.24 H new ATOM 415 N PHE A 27 -0.256 4.289 1.240 1.00 0.11 N ATOM 416 CA PHE A 27 0.124 3.194 0.352 1.00 0.10 C ATOM 417 C PHE A 27 1.237 3.622 -0.595 1.00 0.10 C ATOM 418 O PHE A 27 2.264 2.956 -0.697 1.00 0.12 O ATOM 419 CB PHE A 27 -1.084 2.725 -0.460 1.00 0.12 C ATOM 420 CG PHE A 27 -0.778 1.550 -1.340 1.00 0.14 C ATOM 421 CD1 PHE A 27 -0.344 0.366 -0.781 1.00 0.59 C ATOM 422 CD2 PHE A 27 -0.921 1.629 -2.716 1.00 0.59 C ATOM 423 CE1 PHE A 27 -0.051 -0.724 -1.569 1.00 0.60 C ATOM 424 CE2 PHE A 27 -0.631 0.538 -3.514 1.00 0.60 C ATOM 425 CZ PHE A 27 -0.196 -0.640 -2.936 1.00 0.20 C ATOM 0 H PHE A 27 -1.227 4.585 1.146 1.00 0.11 H new ATOM 0 HA PHE A 27 0.486 2.372 0.970 1.00 0.10 H new ATOM 0 HB2 PHE A 27 -1.892 2.461 0.222 1.00 0.12 H new ATOM 0 HB3 PHE A 27 -1.443 3.549 -1.076 1.00 0.12 H new ATOM 0 HD1 PHE A 27 -0.232 0.293 0.291 1.00 0.59 H new ATOM 0 HD2 PHE A 27 -1.261 2.549 -3.168 1.00 0.59 H new ATOM 0 HE1 PHE A 27 0.292 -1.643 -1.116 1.00 0.60 H new ATOM 0 HE2 PHE A 27 -0.744 0.606 -4.586 1.00 0.60 H new ATOM 0 HZ PHE A 27 0.030 -1.495 -3.556 1.00 0.20 H new ATOM 435 N ILE A 28 1.038 4.749 -1.265 1.00 0.10 N ATOM 436 CA ILE A 28 2.024 5.261 -2.210 1.00 0.13 C ATOM 437 C ILE A 28 3.318 5.616 -1.485 1.00 0.15 C ATOM 438 O ILE A 28 4.415 5.440 -2.018 1.00 0.20 O ATOM 439 CB ILE A 28 1.486 6.498 -2.963 1.00 0.16 C ATOM 440 CG1 ILE A 28 0.186 6.149 -3.698 1.00 0.18 C ATOM 441 CG2 ILE A 28 2.523 7.043 -3.939 1.00 0.22 C ATOM 442 CD1 ILE A 28 0.317 4.993 -4.670 1.00 0.22 C ATOM 0 H ILE A 28 0.203 5.327 -1.172 1.00 0.10 H new ATOM 0 HA ILE A 28 2.226 4.477 -2.940 1.00 0.13 H new ATOM 0 HB ILE A 28 1.276 7.277 -2.230 1.00 0.16 H new ATOM 0 HG12 ILE A 28 -0.581 5.906 -2.962 1.00 0.18 H new ATOM 0 HG13 ILE A 28 -0.160 7.029 -4.241 1.00 0.18 H new ATOM 0 HG21 ILE A 28 2.116 7.913 -4.454 1.00 0.22 H new ATOM 0 HG22 ILE A 28 3.421 7.332 -3.392 1.00 0.22 H new ATOM 0 HG23 ILE A 28 2.775 6.274 -4.669 1.00 0.22 H new ATOM 0 HD11 ILE A 28 -0.645 4.809 -5.148 1.00 0.22 H new ATOM 0 HD12 ILE A 28 1.059 5.239 -5.430 1.00 0.22 H new ATOM 0 HD13 ILE A 28 0.631 4.099 -4.132 1.00 0.22 H new ATOM 454 N ARG A 29 3.174 6.090 -0.254 1.00 0.14 N ATOM 455 CA ARG A 29 4.316 6.419 0.584 1.00 0.18 C ATOM 456 C ARG A 29 5.150 5.168 0.855 1.00 0.15 C ATOM 457 O ARG A 29 6.374 5.184 0.733 1.00 0.19 O ATOM 458 CB ARG A 29 3.837 7.025 1.903 1.00 0.23 C ATOM 459 CG ARG A 29 4.957 7.633 2.734 1.00 0.35 C ATOM 460 CD ARG A 29 4.426 8.288 3.999 1.00 1.04 C ATOM 461 NE ARG A 29 3.707 7.343 4.850 1.00 1.81 N ATOM 462 CZ ARG A 29 3.066 7.684 5.967 1.00 2.64 C ATOM 463 NH1 ARG A 29 3.078 8.944 6.388 1.00 2.92 N ATOM 464 NH2 ARG A 29 2.411 6.763 6.662 1.00 3.61 N ATOM 0 H ARG A 29 2.269 6.256 0.187 1.00 0.14 H new ATOM 0 HA ARG A 29 4.937 7.148 0.063 1.00 0.18 H new ATOM 0 HB2 ARG A 29 3.094 7.794 1.692 1.00 0.23 H new ATOM 0 HB3 ARG A 29 3.339 6.253 2.489 1.00 0.23 H new ATOM 0 HG2 ARG A 29 5.675 6.857 3.000 1.00 0.35 H new ATOM 0 HG3 ARG A 29 5.492 8.372 2.138 1.00 0.35 H new ATOM 0 HD2 ARG A 29 5.256 8.719 4.559 1.00 1.04 H new ATOM 0 HD3 ARG A 29 3.762 9.109 3.730 1.00 1.04 H new ATOM 0 HE ARG A 29 3.695 6.362 4.572 1.00 1.81 H new ATOM 0 HH11 ARG A 29 3.579 9.655 5.855 1.00 2.92 H new ATOM 0 HH12 ARG A 29 2.586 9.200 7.244 1.00 2.92 H new ATOM 0 HH21 ARG A 29 2.399 5.795 6.341 1.00 3.61 H new ATOM 0 HH22 ARG A 29 1.920 7.023 7.517 1.00 3.61 H new ATOM 478 N HIS A 30 4.474 4.081 1.209 1.00 0.13 N ATOM 479 CA HIS A 30 5.146 2.814 1.469 1.00 0.15 C ATOM 480 C HIS A 30 5.645 2.168 0.176 1.00 0.19 C ATOM 481 O HIS A 30 6.583 1.381 0.198 1.00 0.29 O ATOM 482 CB HIS A 30 4.237 1.843 2.229 1.00 0.21 C ATOM 483 CG HIS A 30 4.775 0.444 2.261 1.00 0.25 C ATOM 484 ND1 HIS A 30 5.889 0.059 2.972 1.00 0.31 N ATOM 485 CD2 HIS A 30 4.375 -0.652 1.570 1.00 0.33 C ATOM 486 CE1 HIS A 30 6.134 -1.227 2.682 1.00 0.41 C ATOM 487 NE2 HIS A 30 5.243 -1.702 1.832 1.00 0.43 N ATOM 0 H HIS A 30 3.461 4.052 1.322 1.00 0.13 H new ATOM 0 HA HIS A 30 6.010 3.036 2.095 1.00 0.15 H new ATOM 0 HB2 HIS A 30 4.106 2.200 3.251 1.00 0.21 H new ATOM 0 HB3 HIS A 30 3.251 1.837 1.764 1.00 0.21 H new ATOM 0 HD2 HIS A 30 3.515 -0.700 0.918 1.00 0.33 H new ATOM 0 HE1 HIS A 30 6.954 -1.799 3.091 1.00 0.41 H new ATOM 0 HE2 HIS A 30 5.201 -2.646 1.447 1.00 0.43 H new ATOM 495 N LEU A 31 4.992 2.453 -0.937 1.00 0.18 N ATOM 496 CA LEU A 31 5.424 1.914 -2.224 1.00 0.27 C ATOM 497 C LEU A 31 6.814 2.408 -2.591 1.00 0.33 C ATOM 498 O LEU A 31 7.509 1.779 -3.390 1.00 0.43 O ATOM 499 CB LEU A 31 4.418 2.224 -3.328 1.00 0.31 C ATOM 500 CG LEU A 31 3.565 1.025 -3.751 1.00 0.35 C ATOM 501 CD1 LEU A 31 4.405 0.019 -4.529 1.00 0.49 C ATOM 502 CD2 LEU A 31 2.947 0.358 -2.531 1.00 0.28 C ATOM 0 H LEU A 31 4.166 3.050 -0.981 1.00 0.18 H new ATOM 0 HA LEU A 31 5.473 0.830 -2.122 1.00 0.27 H new ATOM 0 HB2 LEU A 31 3.759 3.024 -2.990 1.00 0.31 H new ATOM 0 HB3 LEU A 31 4.955 2.600 -4.199 1.00 0.31 H new ATOM 0 HG LEU A 31 2.765 1.384 -4.398 1.00 0.35 H new ATOM 0 HD11 LEU A 31 3.782 -0.826 -4.821 1.00 0.49 H new ATOM 0 HD12 LEU A 31 4.811 0.496 -5.421 1.00 0.49 H new ATOM 0 HD13 LEU A 31 5.224 -0.334 -3.902 1.00 0.49 H new ATOM 0 HD21 LEU A 31 2.344 -0.493 -2.848 1.00 0.28 H new ATOM 0 HD22 LEU A 31 3.738 0.014 -1.865 1.00 0.28 H new ATOM 0 HD23 LEU A 31 2.316 1.075 -2.005 1.00 0.28 H new ATOM 514 N ARG A 32 7.210 3.541 -2.022 1.00 0.35 N ATOM 515 CA ARG A 32 8.594 3.987 -2.119 1.00 0.51 C ATOM 516 C ARG A 32 9.510 2.942 -1.486 1.00 0.67 C ATOM 517 O ARG A 32 10.678 2.823 -1.842 1.00 0.85 O ATOM 518 CB ARG A 32 8.782 5.342 -1.434 1.00 0.64 C ATOM 519 CG ARG A 32 7.966 6.461 -2.060 1.00 1.23 C ATOM 520 CD ARG A 32 8.263 6.601 -3.546 1.00 1.57 C ATOM 521 NE ARG A 32 9.685 6.827 -3.802 1.00 2.21 N ATOM 522 CZ ARG A 32 10.308 6.467 -4.923 1.00 3.03 C ATOM 523 NH1 ARG A 32 9.652 5.823 -5.883 1.00 3.30 N ATOM 524 NH2 ARG A 32 11.598 6.739 -5.075 1.00 4.00 N ATOM 0 H ARG A 32 6.598 4.162 -1.493 1.00 0.35 H new ATOM 0 HA ARG A 32 8.851 4.106 -3.172 1.00 0.51 H new ATOM 0 HB2 ARG A 32 8.509 5.249 -0.383 1.00 0.64 H new ATOM 0 HB3 ARG A 32 9.838 5.612 -1.466 1.00 0.64 H new ATOM 0 HG2 ARG A 32 6.904 6.263 -1.917 1.00 1.23 H new ATOM 0 HG3 ARG A 32 8.186 7.401 -1.553 1.00 1.23 H new ATOM 0 HD2 ARG A 32 7.940 5.700 -4.067 1.00 1.57 H new ATOM 0 HD3 ARG A 32 7.685 7.430 -3.955 1.00 1.57 H new ATOM 0 HE ARG A 32 10.234 7.289 -3.077 1.00 2.21 H new ATOM 0 HH11 ARG A 32 8.664 5.601 -5.765 1.00 3.30 H new ATOM 0 HH12 ARG A 32 10.137 5.551 -6.738 1.00 3.30 H new ATOM 0 HH21 ARG A 32 12.108 7.222 -4.335 1.00 4.00 H new ATOM 0 HH22 ARG A 32 12.079 6.465 -5.932 1.00 4.00 H new ATOM 538 N SER A 33 8.950 2.181 -0.556 1.00 0.72 N ATOM 539 CA SER A 33 9.624 1.038 0.030 1.00 0.97 C ATOM 540 C SER A 33 9.185 -0.252 -0.661 1.00 1.08 C ATOM 541 O SER A 33 8.354 -1.037 -0.147 1.00 1.61 O ATOM 542 CB SER A 33 9.367 0.976 1.532 1.00 1.08 C ATOM 543 OG SER A 33 10.031 2.041 2.181 1.00 1.67 O ATOM 0 H SER A 33 8.013 2.342 -0.188 1.00 0.72 H new ATOM 0 HA SER A 33 10.698 1.151 -0.120 1.00 0.97 H new ATOM 0 HB2 SER A 33 8.296 1.031 1.728 1.00 1.08 H new ATOM 0 HB3 SER A 33 9.716 0.023 1.930 1.00 1.08 H new ATOM 0 HG SER A 33 10.945 2.115 1.836 1.00 1.67 H new ATOM 549 N ARG A 34 9.706 -0.418 -1.860 1.00 1.04 N ATOM 550 CA ARG A 34 9.582 -1.647 -2.614 1.00 1.27 C ATOM 551 C ARG A 34 10.984 -2.192 -2.846 1.00 1.81 C ATOM 552 O ARG A 34 11.291 -3.332 -2.506 1.00 2.50 O ATOM 553 CB ARG A 34 8.879 -1.376 -3.946 1.00 1.17 C ATOM 554 CG ARG A 34 8.578 -2.623 -4.759 1.00 1.32 C ATOM 555 CD ARG A 34 8.015 -2.266 -6.124 1.00 1.95 C ATOM 556 NE ARG A 34 7.765 -3.450 -6.944 1.00 2.60 N ATOM 557 CZ ARG A 34 7.341 -3.406 -8.207 1.00 3.38 C ATOM 558 NH1 ARG A 34 7.095 -2.238 -8.789 1.00 3.63 N ATOM 559 NH2 ARG A 34 7.154 -4.531 -8.885 1.00 4.29 N ATOM 0 H ARG A 34 10.235 0.308 -2.344 1.00 1.04 H new ATOM 0 HA ARG A 34 8.985 -2.376 -2.066 1.00 1.27 H new ATOM 0 HB2 ARG A 34 7.945 -0.850 -3.750 1.00 1.17 H new ATOM 0 HB3 ARG A 34 9.501 -0.709 -4.543 1.00 1.17 H new ATOM 0 HG2 ARG A 34 9.489 -3.210 -4.880 1.00 1.32 H new ATOM 0 HG3 ARG A 34 7.865 -3.248 -4.221 1.00 1.32 H new ATOM 0 HD2 ARG A 34 7.086 -1.710 -5.998 1.00 1.95 H new ATOM 0 HD3 ARG A 34 8.712 -1.608 -6.642 1.00 1.95 H new ATOM 0 HE ARG A 34 7.925 -4.366 -6.524 1.00 2.60 H new ATOM 0 HH11 ARG A 34 7.230 -1.371 -8.269 1.00 3.63 H new ATOM 0 HH12 ARG A 34 6.771 -2.208 -9.756 1.00 3.63 H new ATOM 0 HH21 ARG A 34 7.335 -5.431 -8.440 1.00 4.29 H new ATOM 0 HH22 ARG A 34 6.830 -4.496 -9.851 1.00 4.29 H new ATOM 573 N ARG A 35 11.830 -1.332 -3.402 1.00 2.21 N ATOM 574 CA ARG A 35 13.245 -1.614 -3.609 1.00 2.88 C ATOM 575 C ARG A 35 14.012 -0.306 -3.780 1.00 3.25 C ATOM 576 O ARG A 35 14.625 -0.072 -4.822 1.00 3.87 O ATOM 577 CB ARG A 35 13.466 -2.492 -4.848 1.00 3.70 C ATOM 578 CG ARG A 35 13.395 -3.988 -4.584 1.00 4.47 C ATOM 579 CD ARG A 35 13.666 -4.776 -5.853 1.00 5.37 C ATOM 580 NE ARG A 35 13.762 -6.214 -5.613 1.00 6.07 N ATOM 581 CZ ARG A 35 13.615 -7.133 -6.565 1.00 7.01 C ATOM 582 NH1 ARG A 35 13.319 -6.766 -7.806 1.00 7.39 N ATOM 583 NH2 ARG A 35 13.763 -8.419 -6.277 1.00 7.82 N ATOM 0 H ARG A 35 11.548 -0.407 -3.726 1.00 2.21 H new ATOM 0 HA ARG A 35 13.610 -2.152 -2.734 1.00 2.88 H new ATOM 0 HB2 ARG A 35 12.719 -2.233 -5.599 1.00 3.70 H new ATOM 0 HB3 ARG A 35 14.441 -2.257 -5.274 1.00 3.70 H new ATOM 0 HG2 ARG A 35 14.122 -4.261 -3.819 1.00 4.47 H new ATOM 0 HG3 ARG A 35 12.410 -4.246 -4.194 1.00 4.47 H new ATOM 0 HD2 ARG A 35 12.870 -4.584 -6.572 1.00 5.37 H new ATOM 0 HD3 ARG A 35 14.594 -4.424 -6.303 1.00 5.37 H new ATOM 0 HE ARG A 35 13.952 -6.532 -4.663 1.00 6.07 H new ATOM 0 HH11 ARG A 35 13.204 -5.778 -8.032 1.00 7.39 H new ATOM 0 HH12 ARG A 35 13.207 -7.472 -8.534 1.00 7.39 H new ATOM 0 HH21 ARG A 35 13.990 -8.706 -5.325 1.00 7.82 H new ATOM 0 HH22 ARG A 35 13.650 -9.122 -7.008 1.00 7.82 H new ATOM 597 N GLU A 36 13.975 0.555 -2.772 1.00 3.49 N ATOM 598 CA GLU A 36 14.653 1.841 -2.865 1.00 4.47 C ATOM 599 C GLU A 36 16.118 1.693 -2.459 1.00 5.10 C ATOM 600 O GLU A 36 17.015 2.171 -3.154 1.00 5.78 O ATOM 601 CB GLU A 36 13.950 2.924 -2.017 1.00 5.02 C ATOM 602 CG GLU A 36 14.125 2.797 -0.503 1.00 4.91 C ATOM 603 CD GLU A 36 13.277 1.709 0.128 1.00 5.70 C ATOM 604 OE1 GLU A 36 13.503 0.520 -0.187 1.00 6.08 O ATOM 605 OE2 GLU A 36 12.375 2.037 0.928 1.00 6.23 O ATOM 0 H GLU A 36 13.489 0.390 -1.891 1.00 3.49 H new ATOM 0 HA GLU A 36 14.607 2.170 -3.903 1.00 4.47 H new ATOM 0 HB2 GLU A 36 14.322 3.900 -2.327 1.00 5.02 H new ATOM 0 HB3 GLU A 36 12.884 2.902 -2.244 1.00 5.02 H new ATOM 0 HG2 GLU A 36 15.174 2.598 -0.284 1.00 4.91 H new ATOM 0 HG3 GLU A 36 13.878 3.751 -0.038 1.00 4.91 H new ATOM 612 N GLN A 37 16.345 1.005 -1.347 1.00 5.24 N ATOM 613 CA GLN A 37 17.688 0.762 -0.835 1.00 6.13 C ATOM 614 C GLN A 37 17.744 -0.604 -0.164 1.00 6.51 C ATOM 615 O GLN A 37 18.358 -1.541 -0.677 1.00 6.82 O ATOM 616 CB GLN A 37 18.096 1.850 0.171 1.00 6.67 C ATOM 617 CG GLN A 37 18.374 3.209 -0.454 1.00 6.99 C ATOM 618 CD GLN A 37 19.586 3.202 -1.368 1.00 7.67 C ATOM 619 OE1 GLN A 37 20.584 2.394 -1.042 1.00 8.07 O flip ATOM 620 NE2 GLN A 37 19.634 3.935 -2.355 1.00 8.10 N flip ATOM 0 H GLN A 37 15.604 0.600 -0.775 1.00 5.24 H new ATOM 0 HA GLN A 37 18.385 0.787 -1.673 1.00 6.13 H new ATOM 0 HB2 GLN A 37 17.304 1.959 0.911 1.00 6.67 H new ATOM 0 HB3 GLN A 37 18.987 1.519 0.704 1.00 6.67 H new ATOM 0 HG2 GLN A 37 17.500 3.528 -1.021 1.00 6.99 H new ATOM 0 HG3 GLN A 37 18.526 3.943 0.337 1.00 6.99 H new ATOM 0 HE21 GLN A 37 18.847 4.545 -2.576 1.00 8.10 H new ATOM 0 HE22 GLN A 37 20.461 3.933 -2.952 1.00 8.10 H new ATOM 629 N LYS A 38 17.089 -0.708 0.983 1.00 6.85 N ATOM 630 CA LYS A 38 17.025 -1.957 1.724 1.00 7.56 C ATOM 631 C LYS A 38 15.574 -2.381 1.899 1.00 8.08 C ATOM 632 O LYS A 38 14.755 -1.601 2.388 1.00 8.39 O ATOM 633 CB LYS A 38 17.693 -1.797 3.093 1.00 8.06 C ATOM 634 CG LYS A 38 19.173 -1.456 3.017 1.00 8.44 C ATOM 635 CD LYS A 38 19.988 -2.612 2.462 1.00 9.02 C ATOM 636 CE LYS A 38 21.456 -2.245 2.322 1.00 9.65 C ATOM 637 NZ LYS A 38 22.292 -3.426 1.986 1.00 10.19 N ATOM 0 H LYS A 38 16.591 0.066 1.423 1.00 6.85 H new ATOM 0 HA LYS A 38 17.556 -2.726 1.164 1.00 7.56 H new ATOM 0 HB2 LYS A 38 17.177 -1.014 3.649 1.00 8.06 H new ATOM 0 HB3 LYS A 38 17.571 -2.722 3.657 1.00 8.06 H new ATOM 0 HG2 LYS A 38 19.312 -0.577 2.387 1.00 8.44 H new ATOM 0 HG3 LYS A 38 19.538 -1.197 4.011 1.00 8.44 H new ATOM 0 HD2 LYS A 38 19.889 -3.476 3.119 1.00 9.02 H new ATOM 0 HD3 LYS A 38 19.591 -2.904 1.490 1.00 9.02 H new ATOM 0 HE2 LYS A 38 21.569 -1.488 1.546 1.00 9.65 H new ATOM 0 HE3 LYS A 38 21.810 -1.802 3.253 1.00 9.65 H new ATOM 0 HZ1 LYS A 38 23.286 -3.134 1.899 1.00 10.19 H new ATOM 0 HZ2 LYS A 38 22.205 -4.138 2.739 1.00 10.19 H new ATOM 0 HZ3 LYS A 38 21.971 -3.833 1.085 1.00 10.19 H new ATOM 651 N PRO A 39 15.239 -3.615 1.481 1.00 8.48 N ATOM 652 CA PRO A 39 13.873 -4.147 1.563 1.00 9.26 C ATOM 653 C PRO A 39 13.272 -4.018 2.959 1.00 9.99 C ATOM 654 O PRO A 39 13.761 -4.615 3.921 1.00 10.40 O ATOM 655 CB PRO A 39 14.040 -5.620 1.188 1.00 9.76 C ATOM 656 CG PRO A 39 15.265 -5.656 0.344 1.00 9.30 C ATOM 657 CD PRO A 39 16.171 -4.588 0.883 1.00 8.53 C ATOM 0 HA PRO A 39 13.190 -3.600 0.913 1.00 9.26 H new ATOM 0 HB2 PRO A 39 14.151 -6.245 2.074 1.00 9.76 H new ATOM 0 HB3 PRO A 39 13.172 -5.991 0.643 1.00 9.76 H new ATOM 0 HG2 PRO A 39 15.743 -6.634 0.392 1.00 9.30 H new ATOM 0 HG3 PRO A 39 15.023 -5.471 -0.703 1.00 9.30 H new ATOM 0 HD2 PRO A 39 16.865 -4.986 1.623 1.00 8.53 H new ATOM 0 HD3 PRO A 39 16.772 -4.136 0.094 1.00 8.53 H new ATOM 665 N HIS A 40 12.210 -3.233 3.058 1.00 10.38 N ATOM 666 CA HIS A 40 11.540 -2.995 4.327 1.00 11.26 C ATOM 667 C HIS A 40 10.387 -3.971 4.517 1.00 12.05 C ATOM 668 O HIS A 40 9.221 -3.574 4.559 1.00 12.77 O ATOM 669 CB HIS A 40 11.023 -1.555 4.401 1.00 11.61 C ATOM 670 CG HIS A 40 12.106 -0.526 4.497 1.00 11.82 C ATOM 671 ND1 HIS A 40 12.523 0.240 3.431 1.00 12.20 N ATOM 672 CD2 HIS A 40 12.854 -0.131 5.552 1.00 11.94 C ATOM 673 CE1 HIS A 40 13.477 1.059 3.827 1.00 12.51 C ATOM 674 NE2 HIS A 40 13.697 0.855 5.111 1.00 12.36 N ATOM 0 H HIS A 40 11.791 -2.746 2.266 1.00 10.38 H new ATOM 0 HA HIS A 40 12.265 -3.150 5.126 1.00 11.26 H new ATOM 0 HB2 HIS A 40 10.418 -1.351 3.517 1.00 11.61 H new ATOM 0 HB3 HIS A 40 10.366 -1.459 5.266 1.00 11.61 H new ATOM 0 HD2 HIS A 40 12.797 -0.521 6.558 1.00 11.94 H new ATOM 0 HE1 HIS A 40 13.992 1.776 3.205 1.00 12.51 H new ATOM 0 HE2 HIS A 40 14.382 1.350 5.682 1.00 12.36 H new ATOM 683 N LYS A 41 10.721 -5.246 4.622 1.00 12.07 N ATOM 684 CA LYS A 41 9.725 -6.278 4.852 1.00 12.96 C ATOM 685 C LYS A 41 10.023 -6.996 6.162 1.00 13.36 C ATOM 686 O LYS A 41 10.964 -7.818 6.190 1.00 13.65 O ATOM 687 CB LYS A 41 9.697 -7.277 3.694 1.00 13.23 C ATOM 688 CG LYS A 41 8.631 -8.348 3.850 1.00 13.79 C ATOM 689 CD LYS A 41 8.687 -9.365 2.722 1.00 14.17 C ATOM 690 CE LYS A 41 7.655 -10.463 2.913 1.00 14.54 C ATOM 691 NZ LYS A 41 7.907 -11.257 4.147 1.00 14.94 N ATOM 692 OXT LYS A 41 9.336 -6.720 7.164 1.00 13.53 O ATOM 0 H LYS A 41 11.678 -5.592 4.551 1.00 12.07 H new ATOM 0 HA LYS A 41 8.744 -5.807 4.915 1.00 12.96 H new ATOM 0 HB2 LYS A 41 9.527 -6.738 2.762 1.00 13.23 H new ATOM 0 HB3 LYS A 41 10.673 -7.755 3.612 1.00 13.23 H new ATOM 0 HG2 LYS A 41 8.763 -8.856 4.805 1.00 13.79 H new ATOM 0 HG3 LYS A 41 7.646 -7.881 3.871 1.00 13.79 H new ATOM 0 HD2 LYS A 41 8.515 -8.864 1.770 1.00 14.17 H new ATOM 0 HD3 LYS A 41 9.683 -9.804 2.676 1.00 14.17 H new ATOM 0 HE2 LYS A 41 6.660 -10.021 2.963 1.00 14.54 H new ATOM 0 HE3 LYS A 41 7.666 -11.125 2.047 1.00 14.54 H new ATOM 0 HZ1 LYS A 41 7.340 -12.128 4.121 1.00 14.94 H new ATOM 0 HZ2 LYS A 41 8.916 -11.502 4.202 1.00 14.94 H new ATOM 0 HZ3 LYS A 41 7.641 -10.696 4.981 1.00 14.94 H new TER 706 LYS A 41 HETATM 707 ZN ZN A 101 6.543 -2.217 0.397 1.00 0.60 ZN