USER MOD reduce.3.24.130724 H: found=0, std=0, add=402, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 398 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 52 LYS NZ :NH3+ -153:sc= 1.48 (180deg=1.16) USER MOD Set 1.2: A 53 HIS : no HE2:sc= -2.41 K(o=-0.93,f=-9!) USER MOD Set 2.1: A 22 ASN : amide:sc= 0.943 K(o=4.7,f=-9!) USER MOD Set 2.2: A 24 HIS : no HE2:sc= 0.423 K(o=4.7,f=-2!) USER MOD Set 2.3: A 32 TYR OH : rot 180:sc= 1.13 USER MOD Set 2.4: A 35 LYS NZ :NH3+ 152:sc= 2.21 (180deg=-0.997) USER MOD Set 3.1: A 1 GLN N :NH3+ 175:sc= 1.84 (180deg=0.612) USER MOD Set 3.2: A 4 GLN : amide:sc= 2.95 K(o=4.8,f=-8.5!) USER MOD Single : A 1 GLN : amide:sc= -1.47! C(o=-1.5!,f=-6.3!) USER MOD Single : A 11 GLN : amide:sc= -2 K(o=-2,f=-3.7!) USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0697 USER MOD Single : A 14 LYS NZ :NH3+ 161:sc= 0.979 (180deg=-0.627) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 57:sc= -0.509 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 153:sc= 0.804 USER MOD Single : A 30 GLN : amide:sc= 1.08 K(o=1.1,f=-0.32) USER MOD Single : A 31 THR OG1 : rot -13:sc= 0.685 USER MOD Single : A 34 ASN : amide:sc= -0.55 K(o=-0.55,f=-7.9!) USER MOD Single : A 40 LYS NZ :NH3+ -173:sc= 0.669 (180deg=0.587) USER MOD Single : A 44 LYS NZ :NH3+ -132:sc= -0.552 (180deg=-1.84!) USER MOD Single : A 45 SER OG : rot 160:sc= -0.869 USER MOD Single : A 48 LYS NZ :NH3+ -171:sc= 1.23 (180deg=1.17) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 56 LYS NZ :NH3+ 162:sc= 0.77 (180deg=-0.629!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 1.959 0.705 5.351 1.00 0.00 N ATOM 2 CA GLN A 1 3.007 0.173 4.468 1.00 0.00 C ATOM 3 C GLN A 1 3.890 1.290 3.958 1.00 0.00 C ATOM 4 O GLN A 1 3.422 2.414 3.808 1.00 0.00 O ATOM 5 CB GLN A 1 2.390 -0.566 3.270 1.00 0.00 C ATOM 6 CG GLN A 1 1.718 -1.886 3.611 1.00 0.00 C ATOM 7 CD GLN A 1 2.704 -2.947 4.089 1.00 0.00 C ATOM 8 OE1 GLN A 1 3.731 -2.641 4.676 1.00 0.00 O ATOM 9 NE2 GLN A 1 2.390 -4.192 3.847 1.00 0.00 N ATOM 0 H1 GLN A 1 1.312 -0.062 5.624 1.00 0.00 H new ATOM 0 H2 GLN A 1 2.396 1.109 6.204 1.00 0.00 H new ATOM 0 H3 GLN A 1 1.426 1.445 4.851 1.00 0.00 H new ATOM 0 HA GLN A 1 3.606 -0.527 5.051 1.00 0.00 H new ATOM 0 HB2 GLN A 1 1.657 0.087 2.797 1.00 0.00 H new ATOM 0 HB3 GLN A 1 3.172 -0.752 2.534 1.00 0.00 H new ATOM 0 HG2 GLN A 1 0.969 -1.718 4.385 1.00 0.00 H new ATOM 0 HG3 GLN A 1 1.190 -2.257 2.732 1.00 0.00 H new ATOM 0 HE21 GLN A 1 1.525 -4.413 3.354 1.00 0.00 H new ATOM 0 HE22 GLN A 1 3.010 -4.943 4.151 1.00 0.00 H new ATOM 18 N GLY A 2 5.159 0.972 3.703 1.00 0.00 N ATOM 19 CA GLY A 2 6.097 1.931 3.128 1.00 0.00 C ATOM 20 C GLY A 2 6.492 3.031 4.089 1.00 0.00 C ATOM 21 O GLY A 2 6.357 2.874 5.307 1.00 0.00 O ATOM 0 H GLY A 2 5.561 0.053 3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 2 6.993 1.402 2.803 1.00 0.00 H new ATOM 0 HA3 GLY A 2 5.651 2.377 2.239 1.00 0.00 H new ATOM 25 N GLY A 3 6.970 4.141 3.542 1.00 0.00 N ATOM 26 CA GLY A 3 7.346 5.293 4.347 1.00 0.00 C ATOM 27 C GLY A 3 6.124 6.098 4.693 1.00 0.00 C ATOM 28 O GLY A 3 5.902 7.180 4.166 1.00 0.00 O ATOM 0 H GLY A 3 7.107 4.267 2.539 1.00 0.00 H new ATOM 0 HA2 GLY A 3 7.845 4.963 5.258 1.00 0.00 H new ATOM 0 HA3 GLY A 3 8.057 5.912 3.801 1.00 0.00 H new ATOM 32 N GLN A 4 5.321 5.519 5.527 1.00 0.00 N ATOM 33 CA GLN A 4 4.076 6.063 5.935 1.00 0.00 C ATOM 34 C GLN A 4 4.209 7.018 7.117 1.00 0.00 C ATOM 35 O GLN A 4 5.284 7.222 7.672 1.00 0.00 O ATOM 36 CB GLN A 4 3.176 4.918 6.337 1.00 0.00 C ATOM 37 CG GLN A 4 3.754 4.066 7.463 1.00 0.00 C ATOM 38 CD GLN A 4 2.741 3.140 8.044 1.00 0.00 C ATOM 39 OE1 GLN A 4 2.568 2.014 7.584 1.00 0.00 O ATOM 40 NE2 GLN A 4 2.073 3.599 9.054 1.00 0.00 N ATOM 0 H GLN A 4 5.528 4.618 5.957 1.00 0.00 H new ATOM 0 HA GLN A 4 3.667 6.633 5.101 1.00 0.00 H new ATOM 0 HB2 GLN A 4 2.211 5.316 6.650 1.00 0.00 H new ATOM 0 HB3 GLN A 4 2.994 4.285 5.468 1.00 0.00 H new ATOM 0 HG2 GLN A 4 4.597 3.488 7.083 1.00 0.00 H new ATOM 0 HG3 GLN A 4 4.141 4.717 8.247 1.00 0.00 H new ATOM 0 HE21 GLN A 4 2.254 4.542 9.399 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.366 3.018 9.504 1.00 0.00 H new ATOM 49 N VAL A 5 3.077 7.563 7.494 1.00 0.00 N ATOM 50 CA VAL A 5 2.944 8.423 8.639 1.00 0.00 C ATOM 51 C VAL A 5 2.953 7.551 9.932 1.00 0.00 C ATOM 52 O VAL A 5 2.580 6.358 9.870 1.00 0.00 O ATOM 53 CB VAL A 5 1.635 9.232 8.516 1.00 0.00 C ATOM 54 CG1 VAL A 5 1.405 10.027 9.737 1.00 0.00 C ATOM 55 CG2 VAL A 5 1.666 10.134 7.289 1.00 0.00 C ATOM 0 H VAL A 5 2.199 7.414 6.996 1.00 0.00 H new ATOM 0 HA VAL A 5 3.776 9.125 8.691 1.00 0.00 H new ATOM 0 HB VAL A 5 0.810 8.529 8.398 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.478 10.592 9.634 1.00 0.00 H new ATOM 0 HG12 VAL A 5 1.331 9.361 10.596 1.00 0.00 H new ATOM 0 HG13 VAL A 5 2.236 10.717 9.884 1.00 0.00 H new ATOM 0 HG21 VAL A 5 0.733 10.693 7.225 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.501 10.830 7.370 1.00 0.00 H new ATOM 0 HG23 VAL A 5 1.787 9.525 6.393 1.00 0.00 H new ATOM 65 N ASP A 6 3.312 8.149 11.091 1.00 0.00 N ATOM 66 CA ASP A 6 3.576 7.393 12.322 1.00 0.00 C ATOM 67 C ASP A 6 2.444 6.670 13.039 1.00 0.00 C ATOM 68 O ASP A 6 1.842 7.131 14.020 1.00 0.00 O ATOM 69 CB ASP A 6 4.532 8.041 13.311 1.00 0.00 C ATOM 70 CG ASP A 6 4.767 7.116 14.518 1.00 0.00 C ATOM 71 OD1 ASP A 6 5.028 5.909 14.309 1.00 0.00 O ATOM 72 OD2 ASP A 6 4.598 7.572 15.676 1.00 0.00 O ATOM 0 H ASP A 6 3.424 9.158 11.192 1.00 0.00 H new ATOM 0 HA ASP A 6 4.094 6.573 11.824 1.00 0.00 H new ATOM 0 HB2 ASP A 6 5.481 8.257 12.820 1.00 0.00 H new ATOM 0 HB3 ASP A 6 4.124 8.994 13.649 1.00 0.00 H new ATOM 77 N CYS A 7 2.099 5.639 12.439 1.00 0.00 N ATOM 78 CA CYS A 7 1.557 4.480 13.110 1.00 0.00 C ATOM 79 C CYS A 7 2.508 3.375 12.777 1.00 0.00 C ATOM 80 O CYS A 7 2.114 2.264 12.451 1.00 0.00 O ATOM 81 CB CYS A 7 0.163 4.138 12.674 1.00 0.00 C ATOM 82 SG CYS A 7 -1.092 5.366 13.164 1.00 0.00 S ATOM 0 H CYS A 7 2.172 5.531 11.427 1.00 0.00 H new ATOM 0 HA CYS A 7 1.467 4.660 14.181 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.149 4.033 11.589 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -0.110 3.169 13.092 1.00 0.00 H new ATOM 87 N GLY A 8 3.797 3.712 12.927 1.00 0.00 N ATOM 88 CA GLY A 8 4.904 2.860 12.539 1.00 0.00 C ATOM 89 C GLY A 8 4.980 1.564 13.295 1.00 0.00 C ATOM 90 O GLY A 8 5.669 0.645 12.867 1.00 0.00 O ATOM 0 H GLY A 8 4.093 4.602 13.329 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.824 2.642 11.474 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.836 3.407 12.683 1.00 0.00 H new ATOM 94 N GLU A 9 4.290 1.479 14.424 1.00 0.00 N ATOM 95 CA GLU A 9 4.239 0.264 15.156 1.00 0.00 C ATOM 96 C GLU A 9 3.369 -0.766 14.433 1.00 0.00 C ATOM 97 O GLU A 9 3.448 -1.952 14.722 1.00 0.00 O ATOM 98 CB GLU A 9 3.800 0.519 16.548 1.00 0.00 C ATOM 99 CG GLU A 9 4.801 1.287 17.386 1.00 0.00 C ATOM 100 CD GLU A 9 4.533 1.095 18.841 1.00 0.00 C ATOM 101 OE1 GLU A 9 3.535 1.609 19.349 1.00 0.00 O ATOM 102 OE2 GLU A 9 5.265 0.329 19.496 1.00 0.00 O ATOM 0 H GLU A 9 3.764 2.249 14.837 1.00 0.00 H new ATOM 0 HA GLU A 9 5.240 -0.164 15.215 1.00 0.00 H new ATOM 0 HB2 GLU A 9 2.862 1.073 16.525 1.00 0.00 H new ATOM 0 HB3 GLU A 9 3.594 -0.436 17.032 1.00 0.00 H new ATOM 0 HG2 GLU A 9 5.811 0.953 17.151 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.751 2.348 17.139 1.00 0.00 H new ATOM 109 N PHE A 10 2.482 -0.259 13.548 1.00 0.00 N ATOM 110 CA PHE A 10 1.845 -1.055 12.502 1.00 0.00 C ATOM 111 C PHE A 10 0.965 -2.171 13.035 1.00 0.00 C ATOM 112 O PHE A 10 1.265 -3.348 12.909 1.00 0.00 O ATOM 113 CB PHE A 10 2.964 -1.584 11.656 1.00 0.00 C ATOM 114 CG PHE A 10 2.649 -2.104 10.279 1.00 0.00 C ATOM 115 CD1 PHE A 10 2.596 -1.238 9.203 1.00 0.00 C ATOM 116 CD2 PHE A 10 2.469 -3.460 10.052 1.00 0.00 C ATOM 117 CE1 PHE A 10 2.368 -1.710 7.931 1.00 0.00 C ATOM 118 CE2 PHE A 10 2.230 -3.937 8.783 1.00 0.00 C ATOM 119 CZ PHE A 10 2.184 -3.061 7.721 1.00 0.00 C ATOM 0 H PHE A 10 2.194 0.719 13.548 1.00 0.00 H new ATOM 0 HA PHE A 10 1.157 -0.435 11.928 1.00 0.00 H new ATOM 0 HB2 PHE A 10 3.700 -0.788 11.548 1.00 0.00 H new ATOM 0 HB3 PHE A 10 3.445 -2.390 12.211 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.735 -0.179 9.363 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.517 -4.150 10.881 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.333 -1.024 7.098 1.00 0.00 H new ATOM 0 HE2 PHE A 10 2.079 -4.994 8.621 1.00 0.00 H new ATOM 0 HZ PHE A 10 2.004 -3.432 6.723 1.00 0.00 H new ATOM 129 N GLN A 11 -0.063 -1.771 13.715 1.00 0.00 N ATOM 130 CA GLN A 11 -1.112 -2.677 14.134 1.00 0.00 C ATOM 131 C GLN A 11 -1.687 -3.476 12.986 1.00 0.00 C ATOM 132 O GLN A 11 -1.818 -4.690 13.027 1.00 0.00 O ATOM 133 CB GLN A 11 -2.189 -1.913 14.861 1.00 0.00 C ATOM 134 CG GLN A 11 -2.853 -0.756 14.106 1.00 0.00 C ATOM 135 CD GLN A 11 -4.023 -0.150 14.863 1.00 0.00 C ATOM 136 OE1 GLN A 11 -4.278 1.031 14.771 1.00 0.00 O ATOM 137 NE2 GLN A 11 -4.773 -0.967 15.565 1.00 0.00 N ATOM 0 H GLN A 11 -0.209 -0.803 14.002 1.00 0.00 H new ATOM 0 HA GLN A 11 -0.667 -3.403 14.814 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -2.967 -2.619 15.152 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -1.760 -1.515 15.781 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.111 0.019 13.913 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -3.200 -1.113 13.136 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -4.533 -1.957 15.624 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -5.596 -0.612 16.052 1.00 0.00 H new ATOM 146 N ASP A 12 -2.033 -2.762 12.029 1.00 0.00 N ATOM 147 CA ASP A 12 -2.557 -3.202 10.836 1.00 0.00 C ATOM 148 C ASP A 12 -1.771 -2.462 9.756 1.00 0.00 C ATOM 149 O ASP A 12 -1.142 -1.427 10.010 1.00 0.00 O ATOM 150 CB ASP A 12 -4.041 -2.854 10.826 1.00 0.00 C ATOM 151 CG ASP A 12 -4.863 -3.365 9.630 1.00 0.00 C ATOM 152 OD1 ASP A 12 -4.296 -3.839 8.605 1.00 0.00 O ATOM 153 OD2 ASP A 12 -6.098 -3.259 9.658 1.00 0.00 O ATOM 0 H ASP A 12 -1.948 -1.746 12.062 1.00 0.00 H new ATOM 0 HA ASP A 12 -2.476 -4.277 10.676 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -4.489 -3.247 11.739 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -4.136 -1.769 10.865 1.00 0.00 H new ATOM 158 N THR A 13 -1.882 -2.946 8.617 1.00 0.00 N ATOM 159 CA THR A 13 -1.071 -2.615 7.474 1.00 0.00 C ATOM 160 C THR A 13 -1.334 -1.211 6.874 1.00 0.00 C ATOM 161 O THR A 13 -0.394 -0.529 6.402 1.00 0.00 O ATOM 162 CB THR A 13 -1.236 -3.731 6.397 1.00 0.00 C ATOM 163 OG1 THR A 13 -0.231 -3.642 5.397 1.00 0.00 O ATOM 164 CG2 THR A 13 -2.610 -3.703 5.723 1.00 0.00 C ATOM 0 H THR A 13 -2.590 -3.647 8.399 1.00 0.00 H new ATOM 0 HA THR A 13 -0.040 -2.567 7.823 1.00 0.00 H new ATOM 0 HB THR A 13 -1.136 -4.674 6.934 1.00 0.00 H new ATOM 0 HG1 THR A 13 -0.361 -4.356 4.738 1.00 0.00 H new ATOM 0 HG21 THR A 13 -2.669 -4.501 4.983 1.00 0.00 H new ATOM 0 HG22 THR A 13 -3.387 -3.847 6.474 1.00 0.00 H new ATOM 0 HG23 THR A 13 -2.755 -2.741 5.231 1.00 0.00 H new ATOM 172 N LYS A 14 -2.575 -0.780 6.890 1.00 0.00 N ATOM 173 CA LYS A 14 -2.962 0.442 6.259 1.00 0.00 C ATOM 174 C LYS A 14 -3.036 1.604 7.263 1.00 0.00 C ATOM 175 O LYS A 14 -3.481 2.694 6.926 1.00 0.00 O ATOM 176 CB LYS A 14 -4.330 0.217 5.616 1.00 0.00 C ATOM 177 CG LYS A 14 -5.507 0.173 6.606 1.00 0.00 C ATOM 178 CD LYS A 14 -5.760 -1.170 7.276 1.00 0.00 C ATOM 179 CE LYS A 14 -6.222 -2.265 6.318 1.00 0.00 C ATOM 180 NZ LYS A 14 -6.437 -3.539 7.049 1.00 0.00 N ATOM 0 H LYS A 14 -3.341 -1.276 7.346 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.217 0.715 5.512 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.511 1.012 4.892 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.305 -0.720 5.060 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.332 0.918 7.382 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.413 0.470 6.078 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.845 -1.496 7.770 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.513 -1.040 8.053 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -7.146 -1.960 5.827 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -5.477 -2.409 5.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.040 -4.167 6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -5.521 -4.000 7.220 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -6.901 -3.343 7.959 1.00 0.00 H new ATOM 194 N VAL A 15 -2.582 1.370 8.463 1.00 0.00 N ATOM 195 CA VAL A 15 -2.730 2.336 9.516 1.00 0.00 C ATOM 196 C VAL A 15 -1.533 3.261 9.601 1.00 0.00 C ATOM 197 O VAL A 15 -0.409 2.836 9.870 1.00 0.00 O ATOM 198 CB VAL A 15 -2.970 1.656 10.881 1.00 0.00 C ATOM 199 CG1 VAL A 15 -3.260 2.686 11.960 1.00 0.00 C ATOM 200 CG2 VAL A 15 -4.108 0.670 10.777 1.00 0.00 C ATOM 0 H VAL A 15 -2.103 0.512 8.737 1.00 0.00 H new ATOM 0 HA VAL A 15 -3.608 2.934 9.269 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.062 1.121 11.161 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -3.425 2.180 12.911 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.412 3.365 12.053 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -4.151 3.253 11.691 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.269 0.196 11.745 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.015 1.192 10.474 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -3.863 -0.092 10.037 1.00 0.00 H new ATOM 210 N TYR A 16 -1.793 4.495 9.320 1.00 0.00 N ATOM 211 CA TYR A 16 -0.880 5.593 9.436 1.00 0.00 C ATOM 212 C TYR A 16 -1.661 6.686 10.153 1.00 0.00 C ATOM 213 O TYR A 16 -2.891 6.709 10.052 1.00 0.00 O ATOM 214 CB TYR A 16 -0.428 6.032 8.030 1.00 0.00 C ATOM 215 CG TYR A 16 -1.518 6.599 7.120 1.00 0.00 C ATOM 216 CD1 TYR A 16 -2.354 5.757 6.396 1.00 0.00 C ATOM 217 CD2 TYR A 16 -1.692 7.972 6.974 1.00 0.00 C ATOM 218 CE1 TYR A 16 -3.329 6.262 5.560 1.00 0.00 C ATOM 219 CE2 TYR A 16 -2.667 8.485 6.142 1.00 0.00 C ATOM 220 CZ TYR A 16 -3.483 7.626 5.437 1.00 0.00 C ATOM 221 OH TYR A 16 -4.448 8.132 4.600 1.00 0.00 O ATOM 0 H TYR A 16 -2.710 4.786 8.980 1.00 0.00 H new ATOM 0 HA TYR A 16 0.026 5.343 9.989 1.00 0.00 H new ATOM 0 HB2 TYR A 16 0.353 6.784 8.140 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.024 5.174 7.531 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.238 4.687 6.489 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -1.053 8.649 7.522 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.968 5.592 5.005 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -2.790 9.554 6.044 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.426 9.111 4.629 1.00 0.00 H new ATOM 231 N CYS A 17 -1.004 7.540 10.909 1.00 0.00 N ATOM 232 CA CYS A 17 -1.741 8.499 11.689 1.00 0.00 C ATOM 233 C CYS A 17 -2.246 9.673 10.884 1.00 0.00 C ATOM 234 O CYS A 17 -1.865 9.882 9.734 1.00 0.00 O ATOM 235 CB CYS A 17 -0.997 8.937 12.956 1.00 0.00 C ATOM 236 SG CYS A 17 0.513 9.935 12.734 1.00 0.00 S ATOM 0 H CYS A 17 0.011 7.588 10.997 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.631 7.966 12.023 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -1.690 9.507 13.575 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -0.730 8.042 13.518 1.00 0.00 H new ATOM 241 N THR A 18 -3.101 10.413 11.510 1.00 0.00 N ATOM 242 CA THR A 18 -3.796 11.500 10.923 1.00 0.00 C ATOM 243 C THR A 18 -3.000 12.744 10.816 1.00 0.00 C ATOM 244 O THR A 18 -2.141 13.037 11.655 1.00 0.00 O ATOM 245 CB THR A 18 -4.961 11.824 11.804 1.00 0.00 C ATOM 246 OG1 THR A 18 -4.503 11.781 13.179 1.00 0.00 O ATOM 247 CG2 THR A 18 -6.043 10.849 11.589 1.00 0.00 C ATOM 0 H THR A 18 -3.342 10.265 12.490 1.00 0.00 H new ATOM 0 HA THR A 18 -4.066 11.186 9.915 1.00 0.00 H new ATOM 0 HB THR A 18 -5.353 12.814 11.571 1.00 0.00 H new ATOM 0 HG1 THR A 18 -3.755 12.403 13.294 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.886 11.093 12.235 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.362 10.883 10.547 1.00 0.00 H new ATOM 0 HG23 THR A 18 -5.683 9.848 11.826 1.00 0.00 H new ATOM 255 N ARG A 19 -3.353 13.486 9.838 1.00 0.00 N ATOM 256 CA ARG A 19 -2.864 14.828 9.653 1.00 0.00 C ATOM 257 C ARG A 19 -4.038 15.774 9.897 1.00 0.00 C ATOM 258 O ARG A 19 -3.892 16.991 9.970 1.00 0.00 O ATOM 259 CB ARG A 19 -2.260 15.015 8.254 1.00 0.00 C ATOM 260 CG ARG A 19 -3.124 14.438 7.162 1.00 0.00 C ATOM 261 CD ARG A 19 -2.701 14.860 5.776 1.00 0.00 C ATOM 262 NE ARG A 19 -2.814 16.323 5.580 1.00 0.00 N ATOM 263 CZ ARG A 19 -3.948 16.967 5.210 1.00 0.00 C ATOM 264 NH1 ARG A 19 -5.129 16.343 5.250 1.00 0.00 N ATOM 265 NH2 ARG A 19 -3.900 18.267 4.887 1.00 0.00 N ATOM 0 H ARG A 19 -4.007 13.184 9.116 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.058 15.043 10.355 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -2.109 16.078 8.068 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -1.278 14.543 8.221 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -3.099 13.350 7.226 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -4.157 14.743 7.327 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -1.671 14.550 5.602 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.317 14.347 5.038 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.978 16.887 5.734 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -5.183 15.373 5.561 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.976 16.837 4.969 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -3.012 18.768 4.920 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.751 18.755 4.608 1.00 0.00 H new ATOM 279 N GLU A 20 -5.204 15.164 10.007 1.00 0.00 N ATOM 280 CA GLU A 20 -6.443 15.808 10.300 1.00 0.00 C ATOM 281 C GLU A 20 -6.661 15.711 11.800 1.00 0.00 C ATOM 282 O GLU A 20 -5.873 15.065 12.512 1.00 0.00 O ATOM 283 CB GLU A 20 -7.607 15.039 9.628 1.00 0.00 C ATOM 284 CG GLU A 20 -7.571 14.879 8.099 1.00 0.00 C ATOM 285 CD GLU A 20 -6.434 14.005 7.586 1.00 0.00 C ATOM 286 OE1 GLU A 20 -5.884 13.172 8.378 1.00 0.00 O ATOM 287 OE2 GLU A 20 -6.028 14.198 6.416 1.00 0.00 O ATOM 0 H GLU A 20 -5.303 14.156 9.886 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.416 16.838 9.945 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -7.649 14.043 10.068 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -8.537 15.543 9.890 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -8.518 14.454 7.768 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -7.488 15.866 7.644 1.00 0.00 H new ATOM 294 N SER A 21 -7.711 16.311 12.287 1.00 0.00 N ATOM 295 CA SER A 21 -8.051 16.151 13.659 1.00 0.00 C ATOM 296 C SER A 21 -9.123 15.094 13.784 1.00 0.00 C ATOM 297 O SER A 21 -10.248 15.255 13.313 1.00 0.00 O ATOM 298 CB SER A 21 -8.498 17.438 14.271 1.00 0.00 C ATOM 299 OG SER A 21 -7.534 18.455 14.038 1.00 0.00 O ATOM 0 H SER A 21 -8.339 16.911 11.752 1.00 0.00 H new ATOM 0 HA SER A 21 -7.162 15.834 14.204 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.459 17.735 13.850 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.647 17.307 15.343 1.00 0.00 H new ATOM 0 HG SER A 21 -7.839 19.294 14.442 1.00 0.00 H new ATOM 305 N ASN A 22 -8.732 14.016 14.341 1.00 0.00 N ATOM 306 CA ASN A 22 -9.586 12.855 14.527 1.00 0.00 C ATOM 307 C ASN A 22 -9.877 12.676 16.009 1.00 0.00 C ATOM 308 O ASN A 22 -9.080 12.070 16.712 1.00 0.00 O ATOM 309 CB ASN A 22 -8.929 11.583 13.941 1.00 0.00 C ATOM 310 CG ASN A 22 -9.800 10.326 14.050 1.00 0.00 C ATOM 311 OD1 ASN A 22 -9.285 9.196 14.202 1.00 0.00 O ATOM 312 ND2 ASN A 22 -11.097 10.484 13.919 1.00 0.00 N ATOM 0 H ASN A 22 -7.786 13.887 14.699 1.00 0.00 H new ATOM 0 HA ASN A 22 -10.523 13.016 13.993 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.692 11.759 12.892 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.985 11.404 14.455 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -11.714 9.672 13.940 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -11.487 11.418 13.797 1.00 0.00 H new ATOM 319 N PRO A 23 -10.975 13.234 16.517 1.00 0.00 N ATOM 320 CA PRO A 23 -11.287 13.150 17.922 1.00 0.00 C ATOM 321 C PRO A 23 -12.099 11.894 18.279 1.00 0.00 C ATOM 322 O PRO A 23 -13.173 11.626 17.719 1.00 0.00 O ATOM 323 CB PRO A 23 -12.083 14.428 18.169 1.00 0.00 C ATOM 324 CG PRO A 23 -12.759 14.733 16.862 1.00 0.00 C ATOM 325 CD PRO A 23 -11.993 13.999 15.777 1.00 0.00 C ATOM 0 HA PRO A 23 -10.395 13.065 18.543 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -12.813 14.289 18.966 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -11.430 15.245 18.474 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -13.800 14.410 16.883 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -12.762 15.806 16.672 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -12.646 13.343 15.202 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -11.536 14.693 15.071 1.00 0.00 H new ATOM 333 N HIS A 24 -11.576 11.150 19.208 1.00 0.00 N ATOM 334 CA HIS A 24 -12.136 9.912 19.695 1.00 0.00 C ATOM 335 C HIS A 24 -11.710 9.721 21.087 1.00 0.00 C ATOM 336 O HIS A 24 -10.522 9.836 21.421 1.00 0.00 O ATOM 337 CB HIS A 24 -11.642 8.730 18.878 1.00 0.00 C ATOM 338 CG HIS A 24 -12.241 8.578 17.505 1.00 0.00 C ATOM 339 ND1 HIS A 24 -13.595 8.532 17.252 1.00 0.00 N ATOM 340 CD2 HIS A 24 -11.641 8.440 16.311 1.00 0.00 C ATOM 341 CE1 HIS A 24 -13.766 8.368 15.940 1.00 0.00 C ATOM 342 NE2 HIS A 24 -12.604 8.304 15.316 1.00 0.00 N ATOM 0 H HIS A 24 -10.703 11.398 19.674 1.00 0.00 H new ATOM 0 HA HIS A 24 -13.222 9.966 19.616 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -10.560 8.813 18.773 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -11.838 7.818 19.441 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -14.337 8.610 17.947 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -10.573 8.435 16.148 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -14.727 8.297 15.452 1.00 0.00 H new ATOM 350 N CYS A 25 -12.653 9.470 21.886 1.00 0.00 N ATOM 351 CA CYS A 25 -12.437 9.140 23.233 1.00 0.00 C ATOM 352 C CYS A 25 -12.463 7.676 23.241 1.00 0.00 C ATOM 353 O CYS A 25 -13.505 7.077 22.973 1.00 0.00 O ATOM 354 CB CYS A 25 -13.535 9.672 24.134 1.00 0.00 C ATOM 355 SG CYS A 25 -13.199 9.424 25.911 1.00 0.00 S ATOM 0 H CYS A 25 -13.637 9.487 21.617 1.00 0.00 H new ATOM 0 HA CYS A 25 -11.508 9.570 23.607 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -13.668 10.737 23.942 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -14.474 9.182 23.878 1.00 0.00 H new ATOM 360 N GLY A 26 -11.349 7.089 23.466 1.00 0.00 N ATOM 361 CA GLY A 26 -11.254 5.695 23.385 1.00 0.00 C ATOM 362 C GLY A 26 -11.926 5.049 24.537 1.00 0.00 C ATOM 363 O GLY A 26 -12.239 5.696 25.526 1.00 0.00 O ATOM 0 H GLY A 26 -10.482 7.567 23.711 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -11.706 5.350 22.455 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -10.205 5.399 23.359 1.00 0.00 H new ATOM 367 N SER A 27 -12.167 3.796 24.406 1.00 0.00 N ATOM 368 CA SER A 27 -12.701 2.962 25.488 1.00 0.00 C ATOM 369 C SER A 27 -11.710 2.916 26.681 1.00 0.00 C ATOM 370 O SER A 27 -12.017 2.400 27.743 1.00 0.00 O ATOM 371 CB SER A 27 -13.005 1.549 24.972 1.00 0.00 C ATOM 372 OG SER A 27 -11.846 0.952 24.390 1.00 0.00 O ATOM 0 H SER A 27 -12.005 3.285 23.538 1.00 0.00 H new ATOM 0 HA SER A 27 -13.633 3.404 25.841 1.00 0.00 H new ATOM 0 HB2 SER A 27 -13.364 0.928 25.793 1.00 0.00 H new ATOM 0 HB3 SER A 27 -13.805 1.593 24.233 1.00 0.00 H new ATOM 0 HG SER A 27 -11.908 -0.023 24.465 1.00 0.00 H new ATOM 378 N ASP A 28 -10.525 3.471 26.435 1.00 0.00 N ATOM 379 CA ASP A 28 -9.460 3.662 27.382 1.00 0.00 C ATOM 380 C ASP A 28 -9.832 4.783 28.297 1.00 0.00 C ATOM 381 O ASP A 28 -9.403 4.871 29.436 1.00 0.00 O ATOM 382 CB ASP A 28 -8.195 3.993 26.587 1.00 0.00 C ATOM 383 CG ASP A 28 -6.988 4.240 27.437 1.00 0.00 C ATOM 384 OD1 ASP A 28 -6.787 5.391 27.827 1.00 0.00 O ATOM 385 OD2 ASP A 28 -6.222 3.299 27.670 1.00 0.00 O ATOM 0 H ASP A 28 -10.281 3.817 25.507 1.00 0.00 H new ATOM 0 HA ASP A 28 -9.286 2.772 27.986 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -7.983 3.171 25.903 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -8.383 4.876 25.976 1.00 0.00 H new ATOM 390 N GLY A 29 -10.704 5.603 27.801 1.00 0.00 N ATOM 391 CA GLY A 29 -11.106 6.749 28.518 1.00 0.00 C ATOM 392 C GLY A 29 -10.434 7.935 27.961 1.00 0.00 C ATOM 393 O GLY A 29 -10.936 9.057 28.042 1.00 0.00 O ATOM 0 H GLY A 29 -11.150 5.489 26.891 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -12.188 6.868 28.458 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.856 6.638 29.573 1.00 0.00 H new ATOM 397 N GLN A 30 -9.286 7.699 27.395 1.00 0.00 N ATOM 398 CA GLN A 30 -8.535 8.768 26.825 1.00 0.00 C ATOM 399 C GLN A 30 -9.013 9.256 25.517 1.00 0.00 C ATOM 400 O GLN A 30 -9.433 8.502 24.649 1.00 0.00 O ATOM 401 CB GLN A 30 -7.083 8.516 26.828 1.00 0.00 C ATOM 402 CG GLN A 30 -6.634 8.458 28.207 1.00 0.00 C ATOM 403 CD GLN A 30 -5.150 8.211 28.354 1.00 0.00 C ATOM 404 OE1 GLN A 30 -4.355 9.148 28.422 1.00 0.00 O ATOM 405 NE2 GLN A 30 -4.766 6.973 28.371 1.00 0.00 N ATOM 0 H GLN A 30 -8.855 6.778 27.318 1.00 0.00 H new ATOM 0 HA GLN A 30 -8.724 9.598 27.506 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.859 7.580 26.316 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -6.559 9.307 26.291 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -6.888 9.395 28.702 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -7.178 7.667 28.724 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -5.456 6.224 28.313 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.774 6.748 28.443 1.00 0.00 H new ATOM 414 N THR A 31 -8.926 10.523 25.381 1.00 0.00 N ATOM 415 CA THR A 31 -9.355 11.183 24.182 1.00 0.00 C ATOM 416 C THR A 31 -8.169 11.653 23.379 1.00 0.00 C ATOM 417 O THR A 31 -7.292 12.342 23.895 1.00 0.00 O ATOM 418 CB THR A 31 -10.276 12.384 24.478 1.00 0.00 C ATOM 419 OG1 THR A 31 -11.422 11.953 25.237 1.00 0.00 O ATOM 420 CG2 THR A 31 -10.742 13.029 23.172 1.00 0.00 C ATOM 0 H THR A 31 -8.554 11.148 26.096 1.00 0.00 H new ATOM 0 HA THR A 31 -9.922 10.451 23.607 1.00 0.00 H new ATOM 0 HB THR A 31 -9.714 13.117 25.058 1.00 0.00 H new ATOM 0 HG1 THR A 31 -11.477 10.975 25.219 1.00 0.00 H new ATOM 0 HG21 THR A 31 -11.391 13.875 23.396 1.00 0.00 H new ATOM 0 HG22 THR A 31 -9.876 13.375 22.608 1.00 0.00 H new ATOM 0 HG23 THR A 31 -11.291 12.297 22.580 1.00 0.00 H new ATOM 428 N TYR A 32 -8.131 11.267 22.136 1.00 0.00 N ATOM 429 CA TYR A 32 -7.129 11.728 21.274 1.00 0.00 C ATOM 430 C TYR A 32 -7.647 12.811 20.362 1.00 0.00 C ATOM 431 O TYR A 32 -8.774 12.728 19.861 1.00 0.00 O ATOM 432 CB TYR A 32 -6.412 10.591 20.538 1.00 0.00 C ATOM 433 CG TYR A 32 -7.226 9.579 19.734 1.00 0.00 C ATOM 434 CD1 TYR A 32 -7.685 9.860 18.463 1.00 0.00 C ATOM 435 CD2 TYR A 32 -7.440 8.304 20.230 1.00 0.00 C ATOM 436 CE1 TYR A 32 -8.333 8.906 17.711 1.00 0.00 C ATOM 437 CE2 TYR A 32 -8.099 7.347 19.495 1.00 0.00 C ATOM 438 CZ TYR A 32 -8.539 7.650 18.234 1.00 0.00 C ATOM 439 OH TYR A 32 -9.184 6.677 17.479 1.00 0.00 O ATOM 0 H TYR A 32 -8.800 10.625 21.711 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.355 12.189 21.888 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -5.693 11.046 19.856 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.839 10.033 21.279 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.533 10.847 18.051 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -7.081 8.055 21.218 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -8.678 9.142 16.715 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -8.268 6.364 19.909 1.00 0.00 H new ATOM 0 HH TYR A 32 -9.246 5.848 17.998 1.00 0.00 H new ATOM 449 N GLY A 33 -6.853 13.868 20.245 1.00 0.00 N ATOM 450 CA GLY A 33 -7.181 14.990 19.376 1.00 0.00 C ATOM 451 C GLY A 33 -7.062 14.601 17.929 1.00 0.00 C ATOM 452 O GLY A 33 -7.789 15.097 17.067 1.00 0.00 O ATOM 0 H GLY A 33 -5.970 13.971 20.746 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -8.196 15.331 19.583 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -6.515 15.826 19.588 1.00 0.00 H new ATOM 456 N ASN A 34 -6.117 13.738 17.651 1.00 0.00 N ATOM 457 CA ASN A 34 -5.987 13.166 16.371 1.00 0.00 C ATOM 458 C ASN A 34 -5.548 11.765 16.600 1.00 0.00 C ATOM 459 O ASN A 34 -5.161 11.440 17.700 1.00 0.00 O ATOM 460 CB ASN A 34 -5.060 13.979 15.416 1.00 0.00 C ATOM 461 CG ASN A 34 -3.603 14.112 15.840 1.00 0.00 C ATOM 462 OD1 ASN A 34 -3.042 13.248 16.471 1.00 0.00 O ATOM 463 ND2 ASN A 34 -2.984 15.200 15.463 1.00 0.00 N ATOM 0 H ASN A 34 -5.420 13.422 18.325 1.00 0.00 H new ATOM 0 HA ASN A 34 -6.936 13.184 15.835 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -5.088 13.511 14.432 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -5.477 14.980 15.305 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -2.002 15.336 15.701 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -3.484 15.913 14.931 1.00 0.00 H new ATOM 470 N LYS A 35 -5.582 10.942 15.614 1.00 0.00 N ATOM 471 CA LYS A 35 -5.323 9.525 15.830 1.00 0.00 C ATOM 472 C LYS A 35 -3.892 9.304 16.095 1.00 0.00 C ATOM 473 O LYS A 35 -3.513 8.446 16.857 1.00 0.00 O ATOM 474 CB LYS A 35 -5.789 8.744 14.650 1.00 0.00 C ATOM 475 CG LYS A 35 -6.300 7.362 14.968 1.00 0.00 C ATOM 476 CD LYS A 35 -6.880 6.716 13.728 1.00 0.00 C ATOM 477 CE LYS A 35 -7.997 5.751 14.081 1.00 0.00 C ATOM 478 NZ LYS A 35 -9.121 6.457 14.769 1.00 0.00 N ATOM 0 H LYS A 35 -5.783 11.202 14.648 1.00 0.00 H new ATOM 0 HA LYS A 35 -5.877 9.182 16.704 1.00 0.00 H new ATOM 0 HB2 LYS A 35 -6.581 9.303 14.152 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -4.966 8.657 13.941 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -5.489 6.749 15.360 1.00 0.00 H new ATOM 0 HG3 LYS A 35 -7.061 7.419 15.746 1.00 0.00 H new ATOM 0 HD2 LYS A 35 -7.260 7.487 13.058 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -6.094 6.185 13.190 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -8.366 5.270 13.175 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -7.610 4.962 14.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -10.012 5.954 14.584 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -8.942 6.479 15.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -9.192 7.430 14.409 1.00 0.00 H new ATOM 492 N CYS A 36 -3.145 10.098 15.476 1.00 0.00 N ATOM 493 CA CYS A 36 -1.692 10.145 15.627 1.00 0.00 C ATOM 494 C CYS A 36 -1.272 10.267 17.052 1.00 0.00 C ATOM 495 O CYS A 36 -0.290 9.660 17.470 1.00 0.00 O ATOM 496 CB CYS A 36 -1.128 11.299 14.843 1.00 0.00 C ATOM 497 SG CYS A 36 0.617 11.077 14.413 1.00 0.00 S ATOM 0 H CYS A 36 -3.502 10.782 14.809 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.302 9.202 15.244 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.708 11.428 13.929 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -1.240 12.215 15.424 1.00 0.00 H new ATOM 502 N ALA A 37 -2.055 11.002 17.765 1.00 0.00 N ATOM 503 CA ALA A 37 -1.859 11.295 19.175 1.00 0.00 C ATOM 504 C ALA A 37 -1.561 10.032 19.959 1.00 0.00 C ATOM 505 O ALA A 37 -0.566 9.963 20.678 1.00 0.00 O ATOM 506 CB ALA A 37 -3.063 12.015 19.728 1.00 0.00 C ATOM 0 H ALA A 37 -2.891 11.442 17.380 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.993 11.950 19.276 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -2.905 12.229 20.785 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -3.209 12.949 19.186 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -3.947 11.387 19.613 1.00 0.00 H new ATOM 512 N PHE A 38 -2.377 8.996 19.769 1.00 0.00 N ATOM 513 CA PHE A 38 -2.038 7.726 20.415 1.00 0.00 C ATOM 514 C PHE A 38 -2.406 6.489 19.621 1.00 0.00 C ATOM 515 O PHE A 38 -2.852 5.493 20.151 1.00 0.00 O ATOM 516 CB PHE A 38 -2.336 7.624 21.950 1.00 0.00 C ATOM 517 CG PHE A 38 -3.764 7.723 22.427 1.00 0.00 C ATOM 518 CD1 PHE A 38 -4.590 6.607 22.430 1.00 0.00 C ATOM 519 CD2 PHE A 38 -4.256 8.910 22.932 1.00 0.00 C ATOM 520 CE1 PHE A 38 -5.877 6.680 22.912 1.00 0.00 C ATOM 521 CE2 PHE A 38 -5.541 8.986 23.425 1.00 0.00 C ATOM 522 CZ PHE A 38 -6.353 7.870 23.412 1.00 0.00 C ATOM 0 H PHE A 38 -3.229 9.002 19.208 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.949 7.750 20.391 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.938 6.672 22.300 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -1.768 8.409 22.448 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.217 5.668 22.049 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.627 9.788 22.941 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -6.511 5.806 22.898 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -5.913 9.919 23.822 1.00 0.00 H new ATOM 0 HZ PHE A 38 -7.361 7.931 23.794 1.00 0.00 H new ATOM 532 N CYS A 39 -2.147 6.559 18.342 1.00 0.00 N ATOM 533 CA CYS A 39 -2.336 5.438 17.421 1.00 0.00 C ATOM 534 C CYS A 39 -1.480 4.284 17.819 1.00 0.00 C ATOM 535 O CYS A 39 -1.944 3.181 17.874 1.00 0.00 O ATOM 536 CB CYS A 39 -1.992 5.871 15.995 1.00 0.00 C ATOM 537 SG CYS A 39 -2.032 4.544 14.757 1.00 0.00 S ATOM 0 H CYS A 39 -1.793 7.403 17.891 1.00 0.00 H new ATOM 0 HA CYS A 39 -3.380 5.128 17.461 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -2.689 6.652 15.691 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.997 6.315 15.997 1.00 0.00 H new ATOM 542 N LYS A 40 -0.277 4.586 18.271 1.00 0.00 N ATOM 543 CA LYS A 40 0.759 3.604 18.535 1.00 0.00 C ATOM 544 C LYS A 40 0.381 2.863 19.732 1.00 0.00 C ATOM 545 O LYS A 40 0.678 1.725 19.915 1.00 0.00 O ATOM 546 CB LYS A 40 2.056 4.308 18.805 1.00 0.00 C ATOM 547 CG LYS A 40 2.169 5.606 18.114 1.00 0.00 C ATOM 548 CD LYS A 40 2.037 6.735 19.114 1.00 0.00 C ATOM 549 CE LYS A 40 2.110 8.110 18.442 1.00 0.00 C ATOM 550 NZ LYS A 40 3.404 8.367 17.758 1.00 0.00 N ATOM 0 H LYS A 40 0.014 5.543 18.469 1.00 0.00 H new ATOM 0 HA LYS A 40 0.872 2.938 17.679 1.00 0.00 H new ATOM 0 HB2 LYS A 40 2.160 4.465 19.879 1.00 0.00 H new ATOM 0 HB3 LYS A 40 2.881 3.666 18.496 1.00 0.00 H new ATOM 0 HG2 LYS A 40 3.129 5.673 17.602 1.00 0.00 H new ATOM 0 HG3 LYS A 40 1.394 5.691 17.352 1.00 0.00 H new ATOM 0 HD2 LYS A 40 1.089 6.641 19.644 1.00 0.00 H new ATOM 0 HD3 LYS A 40 2.828 6.653 19.859 1.00 0.00 H new ATOM 0 HE2 LYS A 40 1.301 8.194 17.716 1.00 0.00 H new ATOM 0 HE3 LYS A 40 1.946 8.882 19.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 3.433 9.353 17.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 4.187 8.201 18.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 3.499 7.727 16.944 1.00 0.00 H new ATOM 564 N ALA A 41 -0.303 3.547 20.510 1.00 0.00 N ATOM 565 CA ALA A 41 -0.828 3.029 21.746 1.00 0.00 C ATOM 566 C ALA A 41 -1.975 2.076 21.496 1.00 0.00 C ATOM 567 O ALA A 41 -2.196 1.134 22.256 1.00 0.00 O ATOM 568 CB ALA A 41 -1.328 4.107 22.497 1.00 0.00 C ATOM 0 H ALA A 41 -0.545 4.522 20.335 1.00 0.00 H new ATOM 0 HA ALA A 41 -0.030 2.500 22.268 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -1.732 3.737 23.440 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -0.523 4.814 22.699 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -2.117 4.607 21.935 1.00 0.00 H new ATOM 574 N ILE A 42 -2.692 2.301 20.424 1.00 0.00 N ATOM 575 CA ILE A 42 -3.762 1.407 20.032 1.00 0.00 C ATOM 576 C ILE A 42 -3.111 0.188 19.569 1.00 0.00 C ATOM 577 O ILE A 42 -3.476 -0.921 19.929 1.00 0.00 O ATOM 578 CB ILE A 42 -4.544 2.085 18.937 1.00 0.00 C ATOM 579 CG1 ILE A 42 -5.312 3.156 19.605 1.00 0.00 C ATOM 580 CG2 ILE A 42 -5.413 1.112 18.183 1.00 0.00 C ATOM 581 CD1 ILE A 42 -5.581 4.327 18.756 1.00 0.00 C ATOM 0 H ILE A 42 -2.556 3.098 19.802 1.00 0.00 H new ATOM 0 HA ILE A 42 -4.456 1.167 20.838 1.00 0.00 H new ATOM 0 HB ILE A 42 -3.892 2.504 18.171 1.00 0.00 H new ATOM 0 HG12 ILE A 42 -6.261 2.746 19.950 1.00 0.00 H new ATOM 0 HG13 ILE A 42 -4.765 3.481 20.490 1.00 0.00 H new ATOM 0 HG21 ILE A 42 -5.960 1.641 17.403 1.00 0.00 H new ATOM 0 HG22 ILE A 42 -4.789 0.342 17.730 1.00 0.00 H new ATOM 0 HG23 ILE A 42 -6.120 0.648 18.870 1.00 0.00 H new ATOM 0 HD11 ILE A 42 -6.149 5.065 19.323 1.00 0.00 H new ATOM 0 HD12 ILE A 42 -4.637 4.766 18.432 1.00 0.00 H new ATOM 0 HD13 ILE A 42 -6.157 4.019 17.883 1.00 0.00 H new ATOM 593 N VAL A 43 -2.084 0.426 18.861 1.00 0.00 N ATOM 594 CA VAL A 43 -1.177 -0.586 18.414 1.00 0.00 C ATOM 595 C VAL A 43 -0.550 -1.318 19.620 1.00 0.00 C ATOM 596 O VAL A 43 -0.275 -2.505 19.553 1.00 0.00 O ATOM 597 CB VAL A 43 -0.076 0.040 17.591 1.00 0.00 C ATOM 598 CG1 VAL A 43 0.816 -1.012 16.962 1.00 0.00 C ATOM 599 CG2 VAL A 43 -0.647 0.986 16.567 1.00 0.00 C ATOM 0 H VAL A 43 -1.827 1.365 18.556 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.731 -1.302 17.807 1.00 0.00 H new ATOM 0 HB VAL A 43 0.556 0.624 18.260 1.00 0.00 H new ATOM 0 HG11 VAL A 43 1.597 -0.525 16.377 1.00 0.00 H new ATOM 0 HG12 VAL A 43 1.273 -1.617 17.745 1.00 0.00 H new ATOM 0 HG13 VAL A 43 0.221 -1.652 16.311 1.00 0.00 H new ATOM 0 HG21 VAL A 43 0.164 1.425 15.986 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -1.317 0.441 15.902 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -1.202 1.777 17.072 1.00 0.00 H new ATOM 609 N LYS A 44 -0.368 -0.598 20.734 1.00 0.00 N ATOM 610 CA LYS A 44 0.215 -1.179 21.932 1.00 0.00 C ATOM 611 C LYS A 44 -0.718 -2.166 22.557 1.00 0.00 C ATOM 612 O LYS A 44 -0.308 -3.226 23.007 1.00 0.00 O ATOM 613 CB LYS A 44 0.611 -0.107 22.940 1.00 0.00 C ATOM 614 CG LYS A 44 1.873 0.727 22.622 1.00 0.00 C ATOM 615 CD LYS A 44 3.218 -0.002 22.885 1.00 0.00 C ATOM 616 CE LYS A 44 3.435 -1.242 22.021 1.00 0.00 C ATOM 617 NZ LYS A 44 3.289 -0.946 20.587 1.00 0.00 N ATOM 0 H LYS A 44 -0.619 0.387 20.823 1.00 0.00 H new ATOM 0 HA LYS A 44 1.121 -1.704 21.630 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -0.229 0.579 23.051 1.00 0.00 H new ATOM 0 HB3 LYS A 44 0.759 -0.589 23.906 1.00 0.00 H new ATOM 0 HG2 LYS A 44 1.838 1.028 21.575 1.00 0.00 H new ATOM 0 HG3 LYS A 44 1.848 1.640 23.218 1.00 0.00 H new ATOM 0 HD2 LYS A 44 4.037 0.696 22.712 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.263 -0.292 23.935 1.00 0.00 H new ATOM 0 HE2 LYS A 44 4.430 -1.645 22.209 1.00 0.00 H new ATOM 0 HE3 LYS A 44 2.720 -2.013 22.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 2.670 -1.657 20.147 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 2.870 -0.001 20.468 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 4.223 -0.970 20.131 1.00 0.00 H new ATOM 631 N SER A 45 -1.955 -1.802 22.586 1.00 0.00 N ATOM 632 CA SER A 45 -2.975 -2.659 23.092 1.00 0.00 C ATOM 633 C SER A 45 -3.183 -3.826 22.121 1.00 0.00 C ATOM 634 O SER A 45 -3.220 -4.999 22.528 1.00 0.00 O ATOM 635 CB SER A 45 -4.266 -1.858 23.285 1.00 0.00 C ATOM 636 OG SER A 45 -5.317 -2.652 23.805 1.00 0.00 O ATOM 0 H SER A 45 -2.290 -0.896 22.258 1.00 0.00 H new ATOM 0 HA SER A 45 -2.680 -3.066 24.059 1.00 0.00 H new ATOM 0 HB2 SER A 45 -4.076 -1.023 23.960 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.573 -1.432 22.330 1.00 0.00 H new ATOM 0 HG SER A 45 -5.996 -2.072 24.208 1.00 0.00 H new ATOM 642 N GLY A 46 -3.228 -3.515 20.839 1.00 0.00 N ATOM 643 CA GLY A 46 -3.473 -4.475 19.867 1.00 0.00 C ATOM 644 C GLY A 46 -4.609 -4.126 18.985 1.00 0.00 C ATOM 645 O GLY A 46 -5.159 -4.974 18.316 1.00 0.00 O ATOM 0 H GLY A 46 -3.090 -2.572 20.476 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -2.577 -4.608 19.261 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.675 -5.431 20.351 1.00 0.00 H new ATOM 649 N GLY A 47 -4.986 -2.889 19.028 1.00 0.00 N ATOM 650 CA GLY A 47 -6.130 -2.428 18.298 1.00 0.00 C ATOM 651 C GLY A 47 -7.365 -2.707 19.089 1.00 0.00 C ATOM 652 O GLY A 47 -8.460 -2.419 18.665 1.00 0.00 O ATOM 0 H GLY A 47 -4.511 -2.167 19.570 1.00 0.00 H new ATOM 0 HA2 GLY A 47 -6.044 -1.359 18.101 1.00 0.00 H new ATOM 0 HA3 GLY A 47 -6.184 -2.927 17.330 1.00 0.00 H new ATOM 656 N LYS A 48 -7.152 -3.299 20.266 1.00 0.00 N ATOM 657 CA LYS A 48 -8.221 -3.646 21.172 1.00 0.00 C ATOM 658 C LYS A 48 -8.941 -2.444 21.731 1.00 0.00 C ATOM 659 O LYS A 48 -10.079 -2.563 22.187 1.00 0.00 O ATOM 660 CB LYS A 48 -7.669 -4.478 22.277 1.00 0.00 C ATOM 661 CG LYS A 48 -7.064 -5.774 21.793 1.00 0.00 C ATOM 662 CD LYS A 48 -5.966 -6.185 22.709 1.00 0.00 C ATOM 663 CE LYS A 48 -5.219 -7.404 22.205 1.00 0.00 C ATOM 664 NZ LYS A 48 -3.959 -7.602 22.969 1.00 0.00 N ATOM 0 H LYS A 48 -6.224 -3.548 20.609 1.00 0.00 H new ATOM 0 HA LYS A 48 -8.963 -4.207 20.604 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -6.910 -3.906 22.811 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -8.463 -4.698 22.991 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -7.828 -6.551 21.753 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -6.680 -5.652 20.780 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -5.267 -5.357 22.828 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -6.379 -6.397 23.695 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -5.850 -8.288 22.299 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.993 -7.285 21.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -3.390 -8.344 22.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -3.419 -6.713 22.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -4.185 -7.888 23.943 1.00 0.00 H new ATOM 678 N ILE A 49 -8.292 -1.298 21.747 1.00 0.00 N ATOM 679 CA ILE A 49 -8.975 -0.132 22.229 1.00 0.00 C ATOM 680 C ILE A 49 -10.015 0.268 21.214 1.00 0.00 C ATOM 681 O ILE A 49 -9.725 0.454 20.036 1.00 0.00 O ATOM 682 CB ILE A 49 -8.045 1.036 22.448 1.00 0.00 C ATOM 683 CG1 ILE A 49 -6.845 0.583 23.258 1.00 0.00 C ATOM 684 CG2 ILE A 49 -8.799 2.171 23.174 1.00 0.00 C ATOM 685 CD1 ILE A 49 -5.718 1.559 23.266 1.00 0.00 C ATOM 0 H ILE A 49 -7.329 -1.157 21.443 1.00 0.00 H new ATOM 0 HA ILE A 49 -9.423 -0.384 23.190 1.00 0.00 H new ATOM 0 HB ILE A 49 -7.694 1.413 21.487 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -7.161 0.399 24.285 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -6.488 -0.367 22.860 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -8.125 3.013 23.331 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -9.646 2.492 22.567 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -9.159 1.810 24.137 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -4.898 1.163 23.866 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -5.374 1.725 22.245 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -6.057 2.503 23.693 1.00 0.00 H new ATOM 697 N SER A 50 -11.171 0.425 21.690 1.00 0.00 N ATOM 698 CA SER A 50 -12.308 0.726 20.899 1.00 0.00 C ATOM 699 C SER A 50 -12.694 2.142 21.197 1.00 0.00 C ATOM 700 O SER A 50 -11.993 2.838 21.941 1.00 0.00 O ATOM 701 CB SER A 50 -13.437 -0.225 21.268 1.00 0.00 C ATOM 702 OG SER A 50 -13.013 -1.574 21.154 1.00 0.00 O ATOM 0 H SER A 50 -11.377 0.347 22.686 1.00 0.00 H new ATOM 0 HA SER A 50 -12.098 0.611 19.836 1.00 0.00 H new ATOM 0 HB2 SER A 50 -13.767 -0.027 22.288 1.00 0.00 H new ATOM 0 HB3 SER A 50 -14.293 -0.051 20.616 1.00 0.00 H new ATOM 0 HG SER A 50 -13.752 -2.171 21.397 1.00 0.00 H new ATOM 708 N LEU A 51 -13.726 2.615 20.604 1.00 0.00 N ATOM 709 CA LEU A 51 -14.160 3.835 20.847 1.00 0.00 C ATOM 710 C LEU A 51 -15.262 3.909 21.879 1.00 0.00 C ATOM 711 O LEU A 51 -16.125 3.050 21.941 1.00 0.00 O ATOM 712 CB LEU A 51 -14.650 4.393 19.633 1.00 0.00 C ATOM 713 CG LEU A 51 -14.934 5.774 19.799 1.00 0.00 C ATOM 714 CD1 LEU A 51 -13.649 6.462 20.031 1.00 0.00 C ATOM 715 CD2 LEU A 51 -15.661 6.255 18.680 1.00 0.00 C ATOM 0 H LEU A 51 -14.276 2.099 19.917 1.00 0.00 H new ATOM 0 HA LEU A 51 -13.312 4.388 21.251 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -13.913 4.260 18.841 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -15.551 3.865 19.321 1.00 0.00 H new ATOM 0 HG LEU A 51 -15.575 5.966 20.659 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -13.826 7.529 20.164 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -13.177 6.059 20.927 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -12.993 6.307 19.174 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -15.876 7.315 18.814 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -15.070 6.116 17.775 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -16.597 5.704 18.590 1.00 0.00 H new ATOM 727 N LYS A 52 -15.179 4.920 22.699 1.00 0.00 N ATOM 728 CA LYS A 52 -16.137 5.249 23.593 1.00 0.00 C ATOM 729 C LYS A 52 -16.996 6.396 23.063 1.00 0.00 C ATOM 730 O LYS A 52 -18.210 6.373 23.163 1.00 0.00 O ATOM 731 CB LYS A 52 -15.430 5.604 24.835 1.00 0.00 C ATOM 732 CG LYS A 52 -16.270 6.223 25.818 1.00 0.00 C ATOM 733 CD LYS A 52 -15.547 6.429 27.141 1.00 0.00 C ATOM 734 CE LYS A 52 -16.486 6.952 28.226 1.00 0.00 C ATOM 735 NZ LYS A 52 -17.070 8.271 27.886 1.00 0.00 N ATOM 0 H LYS A 52 -14.373 5.544 22.725 1.00 0.00 H new ATOM 0 HA LYS A 52 -16.827 4.425 23.775 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -14.989 4.703 25.262 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -14.608 6.279 24.595 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -16.619 7.185 25.442 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -17.153 5.605 25.980 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -15.107 5.486 27.465 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -14.726 7.132 27.001 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -17.290 6.233 28.384 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -15.940 7.032 29.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -17.303 8.784 28.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -16.383 8.823 27.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -17.935 8.134 27.325 1.00 0.00 H new ATOM 749 N HIS A 53 -16.353 7.360 22.496 1.00 0.00 N ATOM 750 CA HIS A 53 -17.049 8.577 21.986 1.00 0.00 C ATOM 751 C HIS A 53 -16.504 9.035 20.661 1.00 0.00 C ATOM 752 O HIS A 53 -15.278 9.087 20.475 1.00 0.00 O ATOM 753 CB HIS A 53 -16.911 9.818 22.914 1.00 0.00 C ATOM 754 CG HIS A 53 -17.705 9.878 24.184 1.00 0.00 C ATOM 755 ND1 HIS A 53 -17.920 11.058 24.862 1.00 0.00 N ATOM 756 CD2 HIS A 53 -18.303 8.916 24.918 1.00 0.00 C ATOM 757 CE1 HIS A 53 -18.618 10.795 25.957 1.00 0.00 C ATOM 758 NE2 HIS A 53 -18.881 9.494 26.051 1.00 0.00 N ATOM 0 H HIS A 53 -15.343 7.364 22.356 1.00 0.00 H new ATOM 0 HA HIS A 53 -18.088 8.253 21.921 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -15.858 9.911 23.181 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -17.169 10.698 22.325 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -17.596 11.980 24.570 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -18.330 7.865 24.669 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -18.931 11.537 26.677 1.00 0.00 H new ATOM 766 N PRO A 54 -17.379 9.351 19.703 1.00 0.00 N ATOM 767 CA PRO A 54 -16.982 10.096 18.531 1.00 0.00 C ATOM 768 C PRO A 54 -16.820 11.540 18.992 1.00 0.00 C ATOM 769 O PRO A 54 -17.797 12.202 19.344 1.00 0.00 O ATOM 770 CB PRO A 54 -18.178 9.959 17.566 1.00 0.00 C ATOM 771 CG PRO A 54 -19.102 8.970 18.206 1.00 0.00 C ATOM 772 CD PRO A 54 -18.805 9.004 19.675 1.00 0.00 C ATOM 0 HA PRO A 54 -16.061 9.761 18.054 1.00 0.00 H new ATOM 0 HB2 PRO A 54 -18.673 10.919 17.417 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -17.852 9.613 16.585 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -20.143 9.230 18.014 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -18.943 7.971 17.800 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -19.413 9.744 20.195 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -18.998 8.042 20.150 1.00 0.00 H new ATOM 780 N GLY A 55 -15.614 12.001 19.029 1.00 0.00 N ATOM 781 CA GLY A 55 -15.337 13.247 19.661 1.00 0.00 C ATOM 782 C GLY A 55 -14.676 12.961 20.977 1.00 0.00 C ATOM 783 O GLY A 55 -14.305 11.816 21.246 1.00 0.00 O ATOM 0 H GLY A 55 -14.802 11.532 18.628 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -14.688 13.857 19.033 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -16.257 13.811 19.811 1.00 0.00 H new ATOM 787 N LYS A 56 -14.489 13.961 21.774 1.00 0.00 N ATOM 788 CA LYS A 56 -13.910 13.793 23.050 1.00 0.00 C ATOM 789 C LYS A 56 -14.912 13.275 24.059 1.00 0.00 C ATOM 790 O LYS A 56 -16.112 13.141 23.784 1.00 0.00 O ATOM 791 CB LYS A 56 -13.386 15.140 23.561 1.00 0.00 C ATOM 792 CG LYS A 56 -14.487 16.079 24.044 1.00 0.00 C ATOM 793 CD LYS A 56 -13.915 17.269 24.795 1.00 0.00 C ATOM 794 CE LYS A 56 -14.981 17.969 25.642 1.00 0.00 C ATOM 795 NZ LYS A 56 -15.527 17.081 26.717 1.00 0.00 N ATOM 0 H LYS A 56 -14.739 14.924 21.548 1.00 0.00 H new ATOM 0 HA LYS A 56 -13.103 13.069 22.944 1.00 0.00 H new ATOM 0 HB2 LYS A 56 -12.687 14.962 24.378 1.00 0.00 H new ATOM 0 HB3 LYS A 56 -12.827 15.629 22.764 1.00 0.00 H new ATOM 0 HG2 LYS A 56 -15.067 16.431 23.191 1.00 0.00 H new ATOM 0 HG3 LYS A 56 -15.173 15.534 24.692 1.00 0.00 H new ATOM 0 HD2 LYS A 56 -13.100 16.936 25.438 1.00 0.00 H new ATOM 0 HD3 LYS A 56 -13.491 17.978 24.084 1.00 0.00 H new ATOM 0 HE2 LYS A 56 -14.552 18.863 26.095 1.00 0.00 H new ATOM 0 HE3 LYS A 56 -15.796 18.298 24.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 56 -16.001 17.661 27.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 56 -16.211 16.416 26.304 1.00 0.00 H new ATOM 0 HZ3 LYS A 56 -14.749 16.549 27.156 1.00 0.00 H new ATOM 809 N CYS A 57 -14.402 12.977 25.199 1.00 0.00 N ATOM 810 CA CYS A 57 -15.228 12.759 26.339 1.00 0.00 C ATOM 811 C CYS A 57 -15.499 14.108 26.973 1.00 0.00 C ATOM 812 O CYS A 57 -14.610 14.669 27.634 1.00 0.00 O ATOM 813 CB CYS A 57 -14.616 11.763 27.317 1.00 0.00 C ATOM 814 SG CYS A 57 -14.891 10.013 26.840 1.00 0.00 S ATOM 815 OXT CYS A 57 -16.567 14.690 26.702 1.00 0.00 O ATOM 0 H CYS A 57 -13.402 12.877 25.372 1.00 0.00 H new ATOM 0 HA CYS A 57 -16.169 12.302 26.034 1.00 0.00 H new ATOM 0 HB2 CYS A 57 -13.544 11.948 27.390 1.00 0.00 H new ATOM 0 HB3 CYS A 57 -15.037 11.932 28.308 1.00 0.00 H new TER 820 CYS A 57