USER MOD reduce.3.24.130724 H: found=0, std=0, add=277, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 269 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 516 THR OG1 : rot 180:sc= 0.228 USER MOD Set 1.2: A 529 GLN : amide:sc= -1.79! C(o=-1.6!,f=-7.6!) USER MOD Set 2.1: A 515 CYS SG : rot 175:sc= 0.938 USER MOD Set 2.2: A 518 CYS SG : rot -60:sc= -0.301 USER MOD Set 2.3: A 536 HIS : no HD1:sc= -1.76 K(o=-0.79,f=-1.6) USER MOD Set 2.4: A 540 CYS SG : rot 118:sc= 0.325 USER MOD Set 3.1: A 504 CYS SG : rot -154:sc= 0.601! USER MOD Set 3.2: A 506 ASN : amide:sc= 1.12 X(o=5.8,f=5.5) USER MOD Set 3.3: A 507 CYS SG : rot 180:sc= 1.97 USER MOD Set 3.4: A 524 CYS SG : rot -29:sc= 0.462 USER MOD Set 3.5: A 525 SER OG : rot 67:sc= 0.115 USER MOD Set 3.6: A 528 CYS SG : rot -103:sc= 1.56 USER MOD Single : A 503 SER OG : rot 28:sc= 0.0233 USER MOD Single : A 512 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 513 SER OG : rot 180:sc= 0 USER MOD Single : A 519 HIS :FLIP no HE2:sc= -1.18 F(o=-2.4,f=-1.2) USER MOD Single : A 520 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 522 ASN : amide:sc= 0.793 K(o=0.79,f=-0.031) USER MOD Single : A 523 TYR OH : rot -5:sc= 1.05 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0 USER MOD Single : A 531 LYS NZ :NH3+ -161:sc= -0.115 (180deg=-0.525) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN :FLIP amide:sc= 0.366 F(o=-1.1,f=0.37) USER MOD Single : A 538 HIS :FLIP no HE2:sc= 0.164 F(o=-0.71,f=0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 503 -7.601 -0.376 -0.826 1.00 0.95 N ATOM 2 CA SER A 503 -7.269 -1.559 -0.076 1.00 0.77 C ATOM 3 C SER A 503 -5.827 -1.858 -0.401 1.00 0.65 C ATOM 4 O SER A 503 -5.089 -0.924 -0.721 1.00 0.91 O ATOM 5 CB SER A 503 -8.187 -2.722 -0.470 1.00 0.84 C ATOM 6 OG SER A 503 -9.536 -2.439 -0.138 1.00 1.32 O ATOM 0 HA SER A 503 -7.406 -1.413 0.996 1.00 0.77 H new ATOM 0 HB2 SER A 503 -8.104 -2.909 -1.541 1.00 0.84 H new ATOM 0 HB3 SER A 503 -7.867 -3.631 0.038 1.00 0.84 H new ATOM 0 HG SER A 503 -9.679 -1.470 -0.148 1.00 1.32 H new ATOM 12 N CYS A 504 -5.396 -3.105 -0.308 1.00 0.45 N ATOM 13 CA CYS A 504 -4.109 -3.437 -0.864 1.00 0.34 C ATOM 14 C CYS A 504 -4.072 -2.975 -2.310 1.00 0.38 C ATOM 15 O CYS A 504 -4.777 -3.507 -3.170 1.00 0.47 O ATOM 16 CB CYS A 504 -3.783 -4.930 -0.807 1.00 0.25 C ATOM 17 SG CYS A 504 -2.070 -5.252 -1.339 1.00 0.27 S ATOM 0 H CYS A 504 -5.901 -3.874 0.131 1.00 0.45 H new ATOM 0 HA CYS A 504 -3.358 -2.931 -0.258 1.00 0.34 H new ATOM 0 HB2 CYS A 504 -3.926 -5.297 0.209 1.00 0.25 H new ATOM 0 HB3 CYS A 504 -4.474 -5.480 -1.445 1.00 0.25 H new ATOM 0 HG CYS A 504 -1.980 -6.463 -1.804 1.00 0.27 H new ATOM 22 N VAL A 505 -3.259 -1.967 -2.566 1.00 0.38 N ATOM 23 CA VAL A 505 -3.095 -1.441 -3.908 1.00 0.44 C ATOM 24 C VAL A 505 -2.399 -2.489 -4.780 1.00 0.50 C ATOM 25 O VAL A 505 -2.271 -2.338 -5.997 1.00 0.63 O ATOM 26 CB VAL A 505 -2.300 -0.106 -3.886 1.00 0.44 C ATOM 27 CG1 VAL A 505 -2.224 0.521 -5.271 1.00 0.54 C ATOM 28 CG2 VAL A 505 -2.932 0.869 -2.903 1.00 0.45 C ATOM 0 H VAL A 505 -2.699 -1.494 -1.857 1.00 0.38 H new ATOM 0 HA VAL A 505 -4.075 -1.225 -4.333 1.00 0.44 H new ATOM 0 HB VAL A 505 -1.283 -0.330 -3.564 1.00 0.44 H new ATOM 0 HG11 VAL A 505 -1.661 1.453 -5.218 1.00 0.54 H new ATOM 0 HG12 VAL A 505 -1.725 -0.166 -5.955 1.00 0.54 H new ATOM 0 HG13 VAL A 505 -3.231 0.726 -5.633 1.00 0.54 H new ATOM 0 HG21 VAL A 505 -2.365 1.800 -2.898 1.00 0.45 H new ATOM 0 HG22 VAL A 505 -3.960 1.072 -3.202 1.00 0.45 H new ATOM 0 HG23 VAL A 505 -2.924 0.434 -1.904 1.00 0.45 H new ATOM 38 N ASN A 506 -2.011 -3.589 -4.148 1.00 0.50 N ATOM 39 CA ASN A 506 -1.279 -4.647 -4.829 1.00 0.58 C ATOM 40 C ASN A 506 -2.157 -5.881 -5.076 1.00 0.57 C ATOM 41 O ASN A 506 -2.118 -6.447 -6.171 1.00 0.67 O ATOM 42 CB ASN A 506 -0.034 -5.036 -4.028 1.00 0.59 C ATOM 43 CG ASN A 506 0.927 -5.903 -4.822 1.00 0.74 C ATOM 44 OD1 ASN A 506 1.808 -5.393 -5.516 1.00 1.40 O ATOM 45 ND2 ASN A 506 0.770 -7.215 -4.724 1.00 1.28 N ATOM 0 H ASN A 506 -2.192 -3.771 -3.161 1.00 0.50 H new ATOM 0 HA ASN A 506 -0.973 -4.259 -5.801 1.00 0.58 H new ATOM 0 HB2 ASN A 506 0.482 -4.132 -3.704 1.00 0.59 H new ATOM 0 HB3 ASN A 506 -0.338 -5.569 -3.127 1.00 0.59 H new ATOM 0 HD21 ASN A 506 1.391 -7.843 -5.234 1.00 1.28 H new ATOM 0 HD22 ASN A 506 0.028 -7.597 -4.138 1.00 1.28 H new ATOM 52 N CYS A 507 -2.962 -6.298 -4.087 1.00 0.50 N ATOM 53 CA CYS A 507 -3.762 -7.514 -4.258 1.00 0.56 C ATOM 54 C CYS A 507 -5.195 -7.397 -3.726 1.00 0.65 C ATOM 55 O CYS A 507 -6.126 -7.141 -4.486 1.00 0.81 O ATOM 56 CB CYS A 507 -3.105 -8.723 -3.592 1.00 0.60 C ATOM 57 SG CYS A 507 -1.391 -8.463 -3.061 1.00 0.54 S ATOM 0 H CYS A 507 -3.074 -5.827 -3.189 1.00 0.50 H new ATOM 0 HA CYS A 507 -3.811 -7.652 -5.338 1.00 0.56 H new ATOM 0 HB2 CYS A 507 -3.699 -9.009 -2.724 1.00 0.60 H new ATOM 0 HB3 CYS A 507 -3.131 -9.562 -4.288 1.00 0.60 H new ATOM 0 HG CYS A 507 -0.938 -9.550 -2.511 1.00 0.54 H new ATOM 62 N GLY A 508 -5.364 -7.590 -2.416 1.00 0.66 N ATOM 63 CA GLY A 508 -6.673 -7.943 -1.891 1.00 0.84 C ATOM 64 C GLY A 508 -7.299 -6.947 -0.935 1.00 0.72 C ATOM 65 O GLY A 508 -7.683 -5.843 -1.323 1.00 1.20 O ATOM 0 H GLY A 508 -4.625 -7.509 -1.717 1.00 0.66 H new ATOM 0 HA2 GLY A 508 -7.353 -8.086 -2.731 1.00 0.84 H new ATOM 0 HA3 GLY A 508 -6.591 -8.903 -1.381 1.00 0.84 H new ATOM 69 N ARG A 509 -7.412 -7.376 0.324 1.00 0.81 N ATOM 70 CA ARG A 509 -8.174 -6.666 1.353 1.00 1.00 C ATOM 71 C ARG A 509 -7.543 -5.327 1.702 1.00 0.78 C ATOM 72 O ARG A 509 -6.508 -4.971 1.151 1.00 0.64 O ATOM 73 CB ARG A 509 -8.296 -7.552 2.591 1.00 1.37 C ATOM 74 CG ARG A 509 -9.127 -8.798 2.336 1.00 1.95 C ATOM 75 CD ARG A 509 -8.550 -10.013 3.037 1.00 2.44 C ATOM 76 NE ARG A 509 -8.185 -11.059 2.081 1.00 3.01 N ATOM 77 CZ ARG A 509 -8.635 -12.311 2.136 1.00 3.95 C ATOM 78 NH1 ARG A 509 -9.466 -12.678 3.102 1.00 4.43 N ATOM 79 NH2 ARG A 509 -8.260 -13.192 1.219 1.00 4.80 N ATOM 0 H ARG A 509 -6.973 -8.233 0.660 1.00 0.81 H new ATOM 0 HA ARG A 509 -9.168 -6.451 0.961 1.00 1.00 H new ATOM 0 HB2 ARG A 509 -7.300 -7.845 2.923 1.00 1.37 H new ATOM 0 HB3 ARG A 509 -8.746 -6.978 3.401 1.00 1.37 H new ATOM 0 HG2 ARG A 509 -10.148 -8.631 2.680 1.00 1.95 H new ATOM 0 HG3 ARG A 509 -9.179 -8.987 1.264 1.00 1.95 H new ATOM 0 HD2 ARG A 509 -7.671 -9.720 3.611 1.00 2.44 H new ATOM 0 HD3 ARG A 509 -9.278 -10.405 3.747 1.00 2.44 H new ATOM 0 HE ARG A 509 -7.546 -10.814 1.325 1.00 3.01 H new ATOM 0 HH11 ARG A 509 -9.762 -12.001 3.805 1.00 4.43 H new ATOM 0 HH12 ARG A 509 -9.809 -13.638 3.142 1.00 4.43 H new ATOM 0 HH21 ARG A 509 -7.626 -12.911 0.471 1.00 4.80 H new ATOM 0 HH22 ARG A 509 -8.605 -14.151 1.262 1.00 4.80 H new ATOM 93 N GLU A 510 -8.145 -4.607 2.650 1.00 0.87 N ATOM 94 CA GLU A 510 -7.788 -3.208 2.881 1.00 0.88 C ATOM 95 C GLU A 510 -6.306 -3.037 3.186 1.00 0.83 C ATOM 96 O GLU A 510 -5.635 -2.235 2.539 1.00 1.35 O ATOM 97 CB GLU A 510 -8.645 -2.581 3.995 1.00 1.08 C ATOM 98 CG GLU A 510 -8.589 -3.314 5.330 1.00 1.42 C ATOM 99 CD GLU A 510 -9.245 -2.534 6.455 1.00 2.04 C ATOM 100 OE1 GLU A 510 -10.493 -2.526 6.528 1.00 2.18 O ATOM 101 OE2 GLU A 510 -8.521 -1.917 7.265 1.00 2.82 O ATOM 0 H GLU A 510 -8.875 -4.966 3.265 1.00 0.87 H new ATOM 0 HA GLU A 510 -7.997 -2.678 1.952 1.00 0.88 H new ATOM 0 HB2 GLU A 510 -8.322 -1.551 4.147 1.00 1.08 H new ATOM 0 HB3 GLU A 510 -9.681 -2.543 3.660 1.00 1.08 H new ATOM 0 HG2 GLU A 510 -9.081 -4.282 5.229 1.00 1.42 H new ATOM 0 HG3 GLU A 510 -7.548 -3.511 5.588 1.00 1.42 H new ATOM 108 N ALA A 511 -5.807 -3.824 4.129 1.00 0.56 N ATOM 109 CA ALA A 511 -4.410 -3.764 4.568 1.00 0.49 C ATOM 110 C ALA A 511 -4.234 -4.418 5.924 1.00 0.47 C ATOM 111 O ALA A 511 -5.205 -4.700 6.630 1.00 0.69 O ATOM 112 CB ALA A 511 -3.903 -2.325 4.675 1.00 0.66 C ATOM 0 H ALA A 511 -6.360 -4.529 4.617 1.00 0.56 H new ATOM 0 HA ALA A 511 -3.835 -4.297 3.811 1.00 0.49 H new ATOM 0 HB1 ALA A 511 -2.864 -2.329 5.003 1.00 0.66 H new ATOM 0 HB2 ALA A 511 -3.974 -1.841 3.701 1.00 0.66 H new ATOM 0 HB3 ALA A 511 -4.510 -1.778 5.397 1.00 0.66 H new ATOM 118 N MET A 512 -2.984 -4.663 6.273 1.00 0.46 N ATOM 119 CA MET A 512 -2.615 -4.974 7.641 1.00 0.54 C ATOM 120 C MET A 512 -1.943 -3.747 8.232 1.00 0.47 C ATOM 121 O MET A 512 -2.425 -3.160 9.200 1.00 0.51 O ATOM 122 CB MET A 512 -1.672 -6.180 7.708 1.00 0.73 C ATOM 123 CG MET A 512 -2.342 -7.497 7.357 1.00 0.86 C ATOM 124 SD MET A 512 -1.213 -8.899 7.459 1.00 1.15 S ATOM 125 CE MET A 512 -2.297 -10.234 6.957 1.00 2.04 C ATOM 0 H MET A 512 -2.200 -4.652 5.620 1.00 0.46 H new ATOM 0 HA MET A 512 -3.508 -5.236 8.208 1.00 0.54 H new ATOM 0 HB2 MET A 512 -0.836 -6.015 7.028 1.00 0.73 H new ATOM 0 HB3 MET A 512 -1.256 -6.250 8.713 1.00 0.73 H new ATOM 0 HG2 MET A 512 -3.183 -7.663 8.030 1.00 0.86 H new ATOM 0 HG3 MET A 512 -2.749 -7.436 6.348 1.00 0.86 H new ATOM 0 HE1 MET A 512 -1.746 -11.174 6.968 1.00 2.04 H new ATOM 0 HE2 MET A 512 -3.138 -10.298 7.647 1.00 2.04 H new ATOM 0 HE3 MET A 512 -2.667 -10.043 5.950 1.00 2.04 H new ATOM 135 N SER A 513 -0.828 -3.365 7.630 1.00 0.42 N ATOM 136 CA SER A 513 -0.160 -2.121 7.962 1.00 0.37 C ATOM 137 C SER A 513 -0.104 -1.207 6.744 1.00 0.29 C ATOM 138 O SER A 513 -0.440 -1.614 5.626 1.00 0.34 O ATOM 139 CB SER A 513 1.256 -2.391 8.458 1.00 0.44 C ATOM 140 OG SER A 513 1.252 -3.321 9.531 1.00 0.99 O ATOM 0 H SER A 513 -0.364 -3.907 6.901 1.00 0.42 H new ATOM 0 HA SER A 513 -0.728 -1.632 8.753 1.00 0.37 H new ATOM 0 HB2 SER A 513 1.864 -2.777 7.640 1.00 0.44 H new ATOM 0 HB3 SER A 513 1.715 -1.457 8.783 1.00 0.44 H new ATOM 0 HG SER A 513 2.172 -3.479 9.830 1.00 0.99 H new ATOM 146 N GLU A 514 0.313 0.021 6.976 1.00 0.28 N ATOM 147 CA GLU A 514 0.597 0.956 5.909 1.00 0.25 C ATOM 148 C GLU A 514 2.107 1.027 5.715 1.00 0.26 C ATOM 149 O GLU A 514 2.847 0.700 6.642 1.00 0.33 O ATOM 150 CB GLU A 514 0.004 2.325 6.247 1.00 0.29 C ATOM 151 CG GLU A 514 -1.511 2.303 6.361 1.00 0.42 C ATOM 152 CD GLU A 514 -2.092 3.585 6.920 1.00 0.73 C ATOM 153 OE1 GLU A 514 -2.341 4.521 6.137 1.00 0.98 O ATOM 154 OE2 GLU A 514 -2.290 3.669 8.144 1.00 0.96 O ATOM 0 H GLU A 514 0.464 0.398 7.911 1.00 0.28 H new ATOM 0 HA GLU A 514 0.140 0.625 4.976 1.00 0.25 H new ATOM 0 HB2 GLU A 514 0.429 2.677 7.187 1.00 0.29 H new ATOM 0 HB3 GLU A 514 0.295 3.041 5.478 1.00 0.29 H new ATOM 0 HG2 GLU A 514 -1.939 2.118 5.376 1.00 0.42 H new ATOM 0 HG3 GLU A 514 -1.808 1.470 6.999 1.00 0.42 H new ATOM 161 N CYS A 515 2.544 1.440 4.516 1.00 0.26 N ATOM 162 CA CYS A 515 3.969 1.481 4.156 1.00 0.29 C ATOM 163 C CYS A 515 4.821 1.951 5.323 1.00 0.28 C ATOM 164 O CYS A 515 4.804 3.117 5.671 1.00 0.27 O ATOM 165 CB CYS A 515 4.178 2.419 2.963 1.00 0.32 C ATOM 166 SG CYS A 515 5.924 2.695 2.523 1.00 0.38 S ATOM 0 H CYS A 515 1.922 1.754 3.771 1.00 0.26 H new ATOM 0 HA CYS A 515 4.277 0.470 3.891 1.00 0.29 H new ATOM 0 HB2 CYS A 515 3.658 2.008 2.098 1.00 0.32 H new ATOM 0 HB3 CYS A 515 3.715 3.380 3.186 1.00 0.32 H new ATOM 0 HG CYS A 515 5.991 3.405 1.436 1.00 0.38 H new ATOM 171 N THR A 516 5.586 1.039 5.906 1.00 0.30 N ATOM 172 CA THR A 516 6.281 1.298 7.163 1.00 0.31 C ATOM 173 C THR A 516 7.322 2.420 7.062 1.00 0.39 C ATOM 174 O THR A 516 7.988 2.738 8.045 1.00 0.67 O ATOM 175 CB THR A 516 6.947 0.015 7.695 1.00 0.36 C ATOM 176 OG1 THR A 516 7.755 -0.585 6.674 1.00 0.53 O ATOM 177 CG2 THR A 516 5.895 -0.978 8.166 1.00 0.63 C ATOM 0 H THR A 516 5.743 0.105 5.526 1.00 0.30 H new ATOM 0 HA THR A 516 5.516 1.634 7.864 1.00 0.31 H new ATOM 0 HB THR A 516 7.580 0.284 8.540 1.00 0.36 H new ATOM 0 HG1 THR A 516 8.174 -1.399 7.024 1.00 0.53 H new ATOM 0 HG21 THR A 516 6.385 -1.878 8.538 1.00 0.63 H new ATOM 0 HG22 THR A 516 5.304 -0.530 8.965 1.00 0.63 H new ATOM 0 HG23 THR A 516 5.242 -1.239 7.333 1.00 0.63 H new ATOM 185 N GLY A 517 7.449 3.025 5.887 1.00 0.34 N ATOM 186 CA GLY A 517 8.348 4.150 5.728 1.00 0.39 C ATOM 187 C GLY A 517 7.636 5.492 5.779 1.00 0.36 C ATOM 188 O GLY A 517 8.284 6.535 5.901 1.00 0.40 O ATOM 0 H GLY A 517 6.945 2.756 5.042 1.00 0.34 H new ATOM 0 HA2 GLY A 517 9.105 4.117 6.512 1.00 0.39 H new ATOM 0 HA3 GLY A 517 8.871 4.058 4.776 1.00 0.39 H new ATOM 192 N CYS A 518 6.304 5.474 5.710 1.00 0.33 N ATOM 193 CA CYS A 518 5.527 6.712 5.639 1.00 0.33 C ATOM 194 C CYS A 518 4.060 6.480 6.021 1.00 0.28 C ATOM 195 O CYS A 518 3.409 7.333 6.626 1.00 0.31 O ATOM 196 CB CYS A 518 5.594 7.267 4.222 1.00 0.34 C ATOM 197 SG CYS A 518 4.738 6.227 2.996 1.00 0.31 S ATOM 0 H CYS A 518 5.744 4.622 5.702 1.00 0.33 H new ATOM 0 HA CYS A 518 5.955 7.421 6.348 1.00 0.33 H new ATOM 0 HB2 CYS A 518 5.156 8.265 4.210 1.00 0.34 H new ATOM 0 HB3 CYS A 518 6.639 7.374 3.931 1.00 0.34 H new ATOM 0 HG CYS A 518 5.284 5.047 2.971 1.00 0.31 H new ATOM 202 N HIS A 519 3.576 5.299 5.647 1.00 0.25 N ATOM 203 CA HIS A 519 2.192 4.868 5.822 1.00 0.23 C ATOM 204 C HIS A 519 1.265 5.706 4.940 1.00 0.25 C ATOM 205 O HIS A 519 0.124 5.968 5.297 1.00 0.30 O ATOM 206 CB HIS A 519 1.721 4.900 7.297 1.00 0.25 C ATOM 207 CG HIS A 519 2.584 4.143 8.266 1.00 0.24 C ATOM 208 ND1 HIS A 519 3.897 3.860 8.242 1.00 0.27 N flip ATOM 209 CD2 HIS A 519 2.108 3.599 9.437 1.00 0.27 C flip ATOM 210 CE1 HIS A 519 4.204 3.164 9.385 1.00 0.30 C flip ATOM 211 NE2 HIS A 519 3.099 3.018 10.087 1.00 0.31 N flip ATOM 0 H HIS A 519 4.157 4.591 5.198 1.00 0.25 H new ATOM 0 HA HIS A 519 2.146 3.824 5.513 1.00 0.23 H new ATOM 0 HB2 HIS A 519 1.666 5.939 7.621 1.00 0.25 H new ATOM 0 HB3 HIS A 519 0.709 4.497 7.346 1.00 0.25 H new ATOM 0 HD1 HIS A 519 4.552 4.117 7.503 1.00 0.27 H new ATOM 0 HD2 HIS A 519 1.082 3.641 9.772 1.00 0.27 H new ATOM 0 HE1 HIS A 519 5.182 2.799 9.661 1.00 0.30 H new ATOM 220 N LYS A 520 1.774 6.127 3.779 1.00 0.25 N ATOM 221 CA LYS A 520 0.969 6.877 2.810 1.00 0.28 C ATOM 222 C LYS A 520 0.187 5.937 1.900 1.00 0.28 C ATOM 223 O LYS A 520 -0.717 6.363 1.181 1.00 0.35 O ATOM 224 CB LYS A 520 1.853 7.781 1.949 1.00 0.32 C ATOM 225 CG LYS A 520 2.312 9.054 2.638 1.00 0.46 C ATOM 226 CD LYS A 520 3.100 9.932 1.679 1.00 0.72 C ATOM 227 CE LYS A 520 3.184 11.368 2.170 1.00 1.38 C ATOM 228 NZ LYS A 520 3.990 11.504 3.412 1.00 2.27 N ATOM 0 H LYS A 520 2.737 5.962 3.487 1.00 0.25 H new ATOM 0 HA LYS A 520 0.269 7.489 3.379 1.00 0.28 H new ATOM 0 HB2 LYS A 520 2.731 7.216 1.634 1.00 0.32 H new ATOM 0 HB3 LYS A 520 1.306 8.049 1.045 1.00 0.32 H new ATOM 0 HG2 LYS A 520 1.448 9.602 3.013 1.00 0.46 H new ATOM 0 HG3 LYS A 520 2.930 8.804 3.500 1.00 0.46 H new ATOM 0 HD2 LYS A 520 4.106 9.529 1.560 1.00 0.72 H new ATOM 0 HD3 LYS A 520 2.629 9.911 0.696 1.00 0.72 H new ATOM 0 HE2 LYS A 520 3.621 11.990 1.389 1.00 1.38 H new ATOM 0 HE3 LYS A 520 2.178 11.745 2.352 1.00 1.38 H new ATOM 0 HZ1 LYS A 520 4.014 12.502 3.702 1.00 2.27 H new ATOM 0 HZ2 LYS A 520 3.561 10.934 4.168 1.00 2.27 H new ATOM 0 HZ3 LYS A 520 4.959 11.171 3.235 1.00 2.27 H new ATOM 242 N VAL A 521 0.522 4.657 1.945 1.00 0.26 N ATOM 243 CA VAL A 521 -0.094 3.652 1.092 1.00 0.28 C ATOM 244 C VAL A 521 -0.275 2.396 1.925 1.00 0.23 C ATOM 245 O VAL A 521 0.406 2.228 2.938 1.00 0.23 O ATOM 246 CB VAL A 521 0.756 3.339 -0.164 1.00 0.32 C ATOM 247 CG1 VAL A 521 0.701 4.488 -1.160 1.00 0.41 C ATOM 248 CG2 VAL A 521 2.198 3.043 0.217 1.00 0.31 C ATOM 0 H VAL A 521 1.231 4.284 2.576 1.00 0.26 H new ATOM 0 HA VAL A 521 -1.049 4.031 0.729 1.00 0.28 H new ATOM 0 HB VAL A 521 0.334 2.453 -0.637 1.00 0.32 H new ATOM 0 HG11 VAL A 521 1.306 4.242 -2.033 1.00 0.41 H new ATOM 0 HG12 VAL A 521 -0.331 4.653 -1.469 1.00 0.41 H new ATOM 0 HG13 VAL A 521 1.089 5.393 -0.693 1.00 0.41 H new ATOM 0 HG21 VAL A 521 2.775 2.826 -0.682 1.00 0.31 H new ATOM 0 HG22 VAL A 521 2.626 3.909 0.723 1.00 0.31 H new ATOM 0 HG23 VAL A 521 2.229 2.182 0.884 1.00 0.31 H new ATOM 258 N ASN A 522 -1.167 1.514 1.519 1.00 0.26 N ATOM 259 CA ASN A 522 -1.511 0.379 2.355 1.00 0.25 C ATOM 260 C ASN A 522 -1.620 -0.893 1.538 1.00 0.25 C ATOM 261 O ASN A 522 -2.020 -0.873 0.372 1.00 0.30 O ATOM 262 CB ASN A 522 -2.800 0.660 3.142 1.00 0.32 C ATOM 263 CG ASN A 522 -3.927 1.190 2.277 1.00 0.45 C ATOM 264 OD1 ASN A 522 -4.021 2.394 2.026 1.00 0.88 O ATOM 265 ND2 ASN A 522 -4.809 0.310 1.847 1.00 1.19 N ATOM 0 H ASN A 522 -1.661 1.559 0.628 1.00 0.26 H new ATOM 0 HA ASN A 522 -0.706 0.229 3.075 1.00 0.25 H new ATOM 0 HB2 ASN A 522 -3.127 -0.258 3.630 1.00 0.32 H new ATOM 0 HB3 ASN A 522 -2.586 1.382 3.930 1.00 0.32 H new ATOM 0 HD21 ASN A 522 -5.604 0.617 1.286 1.00 1.19 H new ATOM 0 HD22 ASN A 522 -4.697 -0.678 2.075 1.00 1.19 H new ATOM 272 N TYR A 523 -1.226 -1.992 2.161 1.00 0.28 N ATOM 273 CA TYR A 523 -1.115 -3.270 1.484 1.00 0.25 C ATOM 274 C TYR A 523 -1.644 -4.385 2.376 1.00 0.25 C ATOM 275 O TYR A 523 -1.544 -4.322 3.605 1.00 0.40 O ATOM 276 CB TYR A 523 0.346 -3.535 1.126 1.00 0.36 C ATOM 277 CG TYR A 523 0.966 -2.471 0.242 1.00 0.47 C ATOM 278 CD1 TYR A 523 0.885 -2.558 -1.143 1.00 0.55 C ATOM 279 CD2 TYR A 523 1.635 -1.384 0.792 1.00 0.61 C ATOM 280 CE1 TYR A 523 1.453 -1.594 -1.953 1.00 0.68 C ATOM 281 CE2 TYR A 523 2.205 -0.417 -0.012 1.00 0.73 C ATOM 282 CZ TYR A 523 2.111 -0.526 -1.383 1.00 0.75 C ATOM 283 OH TYR A 523 2.691 0.430 -2.186 1.00 0.89 O ATOM 0 H TYR A 523 -0.975 -2.021 3.149 1.00 0.28 H new ATOM 0 HA TYR A 523 -1.709 -3.242 0.571 1.00 0.25 H new ATOM 0 HB2 TYR A 523 0.926 -3.613 2.045 1.00 0.36 H new ATOM 0 HB3 TYR A 523 0.417 -4.499 0.622 1.00 0.36 H new ATOM 0 HD1 TYR A 523 0.369 -3.393 -1.593 1.00 0.55 H new ATOM 0 HD2 TYR A 523 1.710 -1.294 1.866 1.00 0.61 H new ATOM 0 HE1 TYR A 523 1.382 -1.677 -3.027 1.00 0.68 H new ATOM 0 HE2 TYR A 523 2.722 0.421 0.431 1.00 0.73 H new ATOM 0 HH TYR A 523 2.621 0.156 -3.124 1.00 0.89 H new ATOM 293 N CYS A 524 -2.212 -5.405 1.738 1.00 0.15 N ATOM 294 CA CYS A 524 -2.872 -6.494 2.440 1.00 0.18 C ATOM 295 C CYS A 524 -1.865 -7.357 3.186 1.00 0.23 C ATOM 296 O CYS A 524 -2.150 -7.864 4.268 1.00 0.36 O ATOM 297 CB CYS A 524 -3.703 -7.332 1.459 1.00 0.26 C ATOM 298 SG CYS A 524 -2.789 -8.520 0.419 1.00 0.32 S ATOM 0 H CYS A 524 -2.226 -5.497 0.722 1.00 0.15 H new ATOM 0 HA CYS A 524 -3.546 -6.066 3.182 1.00 0.18 H new ATOM 0 HB2 CYS A 524 -4.450 -7.884 2.030 1.00 0.26 H new ATOM 0 HB3 CYS A 524 -4.244 -6.650 0.802 1.00 0.26 H new ATOM 0 HG CYS A 524 -1.586 -8.075 0.206 1.00 0.32 H new ATOM 303 N SER A 525 -0.705 -7.546 2.581 1.00 0.20 N ATOM 304 CA SER A 525 0.385 -8.272 3.216 1.00 0.25 C ATOM 305 C SER A 525 1.680 -7.455 3.197 1.00 0.25 C ATOM 306 O SER A 525 1.708 -6.342 2.663 1.00 0.25 O ATOM 307 CB SER A 525 0.590 -9.620 2.531 1.00 0.32 C ATOM 308 OG SER A 525 -0.599 -10.394 2.564 1.00 1.18 O ATOM 0 H SER A 525 -0.492 -7.204 1.644 1.00 0.20 H new ATOM 0 HA SER A 525 0.117 -8.445 4.258 1.00 0.25 H new ATOM 0 HB2 SER A 525 0.897 -9.463 1.497 1.00 0.32 H new ATOM 0 HB3 SER A 525 1.396 -10.164 3.024 1.00 0.32 H new ATOM 0 HG SER A 525 -1.282 -9.969 2.004 1.00 1.18 H new ATOM 314 N THR A 526 2.743 -7.985 3.791 1.00 0.29 N ATOM 315 CA THR A 526 4.033 -7.312 3.803 1.00 0.32 C ATOM 316 C THR A 526 4.697 -7.308 2.425 1.00 0.28 C ATOM 317 O THR A 526 5.257 -6.288 2.009 1.00 0.29 O ATOM 318 CB THR A 526 4.971 -7.978 4.833 1.00 0.40 C ATOM 319 OG1 THR A 526 4.351 -7.963 6.129 1.00 0.46 O ATOM 320 CG2 THR A 526 6.315 -7.265 4.906 1.00 0.45 C ATOM 0 H THR A 526 2.735 -8.884 4.273 1.00 0.29 H new ATOM 0 HA THR A 526 3.853 -6.275 4.085 1.00 0.32 H new ATOM 0 HB THR A 526 5.148 -9.005 4.514 1.00 0.40 H new ATOM 0 HG1 THR A 526 4.946 -8.387 6.781 1.00 0.46 H new ATOM 0 HG21 THR A 526 6.950 -7.760 5.641 1.00 0.45 H new ATOM 0 HG22 THR A 526 6.797 -7.297 3.929 1.00 0.45 H new ATOM 0 HG23 THR A 526 6.161 -6.227 5.201 1.00 0.45 H new ATOM 328 N PHE A 527 4.625 -8.433 1.706 1.00 0.28 N ATOM 329 CA PHE A 527 5.298 -8.544 0.411 1.00 0.28 C ATOM 330 C PHE A 527 4.801 -7.476 -0.554 1.00 0.27 C ATOM 331 O PHE A 527 5.571 -6.945 -1.351 1.00 0.28 O ATOM 332 CB PHE A 527 5.138 -9.948 -0.204 1.00 0.33 C ATOM 333 CG PHE A 527 3.716 -10.384 -0.463 1.00 0.34 C ATOM 334 CD1 PHE A 527 3.050 -10.004 -1.622 1.00 0.40 C ATOM 335 CD2 PHE A 527 3.052 -11.188 0.447 1.00 0.37 C ATOM 336 CE1 PHE A 527 1.751 -10.415 -1.861 1.00 0.44 C ATOM 337 CE2 PHE A 527 1.756 -11.605 0.212 1.00 0.42 C ATOM 338 CZ PHE A 527 1.104 -11.216 -0.941 1.00 0.44 C ATOM 0 H PHE A 527 4.115 -9.268 1.995 1.00 0.28 H new ATOM 0 HA PHE A 527 6.362 -8.384 0.588 1.00 0.28 H new ATOM 0 HB2 PHE A 527 5.686 -9.978 -1.146 1.00 0.33 H new ATOM 0 HB3 PHE A 527 5.607 -10.673 0.461 1.00 0.33 H new ATOM 0 HD1 PHE A 527 3.553 -9.380 -2.346 1.00 0.40 H new ATOM 0 HD2 PHE A 527 3.554 -11.494 1.353 1.00 0.37 H new ATOM 0 HE1 PHE A 527 1.244 -10.110 -2.765 1.00 0.44 H new ATOM 0 HE2 PHE A 527 1.253 -12.235 0.930 1.00 0.42 H new ATOM 0 HZ PHE A 527 0.089 -11.538 -1.123 1.00 0.44 H new ATOM 348 N CYS A 528 3.521 -7.144 -0.454 1.00 0.30 N ATOM 349 CA CYS A 528 2.921 -6.121 -1.283 1.00 0.40 C ATOM 350 C CYS A 528 3.661 -4.800 -1.136 1.00 0.37 C ATOM 351 O CYS A 528 4.004 -4.146 -2.123 1.00 0.40 O ATOM 352 CB CYS A 528 1.489 -5.926 -0.841 1.00 0.55 C ATOM 353 SG CYS A 528 0.689 -7.433 -0.234 1.00 0.39 S ATOM 0 H CYS A 528 2.875 -7.579 0.205 1.00 0.30 H new ATOM 0 HA CYS A 528 2.971 -6.436 -2.325 1.00 0.40 H new ATOM 0 HB2 CYS A 528 1.463 -5.172 -0.055 1.00 0.55 H new ATOM 0 HB3 CYS A 528 0.912 -5.534 -1.678 1.00 0.55 H new ATOM 0 HG CYS A 528 -0.109 -7.899 -1.148 1.00 0.39 H new ATOM 358 N GLN A 529 3.920 -4.439 0.113 1.00 0.36 N ATOM 359 CA GLN A 529 4.525 -3.164 0.440 1.00 0.41 C ATOM 360 C GLN A 529 5.905 -3.096 -0.174 1.00 0.38 C ATOM 361 O GLN A 529 6.291 -2.101 -0.767 1.00 0.45 O ATOM 362 CB GLN A 529 4.636 -3.011 1.957 1.00 0.51 C ATOM 363 CG GLN A 529 5.115 -1.640 2.401 1.00 0.97 C ATOM 364 CD GLN A 529 5.578 -1.629 3.844 1.00 1.52 C ATOM 365 OE1 GLN A 529 4.785 -1.440 4.764 1.00 1.79 O ATOM 366 NE2 GLN A 529 6.870 -1.817 4.056 1.00 2.38 N ATOM 0 H GLN A 529 3.716 -5.023 0.924 1.00 0.36 H new ATOM 0 HA GLN A 529 3.904 -2.360 0.046 1.00 0.41 H new ATOM 0 HB2 GLN A 529 3.662 -3.208 2.405 1.00 0.51 H new ATOM 0 HB3 GLN A 529 5.322 -3.767 2.340 1.00 0.51 H new ATOM 0 HG2 GLN A 529 5.934 -1.318 1.757 1.00 0.97 H new ATOM 0 HG3 GLN A 529 4.308 -0.918 2.276 1.00 0.97 H new ATOM 0 HE21 GLN A 529 7.499 -1.971 3.268 1.00 2.38 H new ATOM 0 HE22 GLN A 529 7.237 -1.808 5.008 1.00 2.38 H new ATOM 375 N ARG A 530 6.630 -4.187 -0.034 1.00 0.34 N ATOM 376 CA ARG A 530 8.010 -4.254 -0.482 1.00 0.36 C ATOM 377 C ARG A 530 8.106 -4.363 -2.005 1.00 0.34 C ATOM 378 O ARG A 530 9.035 -3.829 -2.608 1.00 0.41 O ATOM 379 CB ARG A 530 8.731 -5.426 0.187 1.00 0.46 C ATOM 380 CG ARG A 530 8.733 -5.343 1.707 1.00 1.12 C ATOM 381 CD ARG A 530 9.860 -6.164 2.316 1.00 1.73 C ATOM 382 NE ARG A 530 11.166 -5.533 2.109 1.00 2.33 N ATOM 383 CZ ARG A 530 12.285 -5.902 2.738 1.00 3.15 C ATOM 384 NH1 ARG A 530 12.284 -6.952 3.551 1.00 3.56 N ATOM 385 NH2 ARG A 530 13.411 -5.228 2.535 1.00 3.94 N ATOM 0 H ARG A 530 6.284 -5.048 0.390 1.00 0.34 H new ATOM 0 HA ARG A 530 8.499 -3.325 -0.189 1.00 0.36 H new ATOM 0 HB2 ARG A 530 8.256 -6.358 -0.118 1.00 0.46 H new ATOM 0 HB3 ARG A 530 9.760 -5.461 -0.169 1.00 0.46 H new ATOM 0 HG2 ARG A 530 8.835 -4.302 2.014 1.00 1.12 H new ATOM 0 HG3 ARG A 530 7.777 -5.697 2.092 1.00 1.12 H new ATOM 0 HD2 ARG A 530 9.682 -6.290 3.384 1.00 1.73 H new ATOM 0 HD3 ARG A 530 9.864 -7.160 1.874 1.00 1.73 H new ATOM 0 HE ARG A 530 11.224 -4.763 1.442 1.00 2.33 H new ATOM 0 HH11 ARG A 530 11.425 -7.482 3.698 1.00 3.56 H new ATOM 0 HH12 ARG A 530 13.142 -7.228 4.028 1.00 3.56 H new ATOM 0 HH21 ARG A 530 13.420 -4.430 1.900 1.00 3.94 H new ATOM 0 HH22 ARG A 530 14.267 -5.508 3.014 1.00 3.94 H new ATOM 399 N LYS A 531 7.143 -5.043 -2.618 1.00 0.32 N ATOM 400 CA LYS A 531 7.162 -5.276 -4.063 1.00 0.38 C ATOM 401 C LYS A 531 6.728 -4.044 -4.846 1.00 0.40 C ATOM 402 O LYS A 531 7.432 -3.600 -5.747 1.00 0.47 O ATOM 403 CB LYS A 531 6.265 -6.454 -4.432 1.00 0.47 C ATOM 404 CG LYS A 531 6.826 -7.801 -4.015 1.00 0.83 C ATOM 405 CD LYS A 531 5.887 -8.934 -4.391 1.00 1.48 C ATOM 406 CE LYS A 531 6.507 -10.291 -4.099 1.00 2.17 C ATOM 407 NZ LYS A 531 7.800 -10.469 -4.809 1.00 3.15 N ATOM 0 H LYS A 531 6.337 -5.444 -2.138 1.00 0.32 H new ATOM 0 HA LYS A 531 8.193 -5.504 -4.332 1.00 0.38 H new ATOM 0 HB2 LYS A 531 5.289 -6.316 -3.966 1.00 0.47 H new ATOM 0 HB3 LYS A 531 6.106 -6.454 -5.510 1.00 0.47 H new ATOM 0 HG2 LYS A 531 7.794 -7.956 -4.491 1.00 0.83 H new ATOM 0 HG3 LYS A 531 6.995 -7.809 -2.938 1.00 0.83 H new ATOM 0 HD2 LYS A 531 4.953 -8.833 -3.838 1.00 1.48 H new ATOM 0 HD3 LYS A 531 5.639 -8.866 -5.450 1.00 1.48 H new ATOM 0 HE2 LYS A 531 6.664 -10.396 -3.025 1.00 2.17 H new ATOM 0 HE3 LYS A 531 5.816 -11.079 -4.399 1.00 2.17 H new ATOM 0 HZ1 LYS A 531 8.033 -11.481 -4.857 1.00 3.15 H new ATOM 0 HZ2 LYS A 531 7.723 -10.085 -5.773 1.00 3.15 H new ATOM 0 HZ3 LYS A 531 8.551 -9.965 -4.295 1.00 3.15 H new ATOM 421 N ASP A 532 5.571 -3.492 -4.509 1.00 0.39 N ATOM 422 CA ASP A 532 5.021 -2.351 -5.243 1.00 0.49 C ATOM 423 C ASP A 532 5.880 -1.116 -5.056 1.00 0.47 C ATOM 424 O ASP A 532 5.943 -0.241 -5.923 1.00 0.57 O ATOM 425 CB ASP A 532 3.616 -2.043 -4.748 1.00 0.70 C ATOM 426 CG ASP A 532 2.945 -0.915 -5.512 1.00 1.50 C ATOM 427 OD1 ASP A 532 2.563 -1.133 -6.681 1.00 1.30 O ATOM 428 OD2 ASP A 532 2.784 0.186 -4.948 1.00 2.61 O ATOM 0 H ASP A 532 4.992 -3.812 -3.733 1.00 0.39 H new ATOM 0 HA ASP A 532 5.000 -2.616 -6.300 1.00 0.49 H new ATOM 0 HB2 ASP A 532 3.004 -2.942 -4.829 1.00 0.70 H new ATOM 0 HB3 ASP A 532 3.660 -1.781 -3.691 1.00 0.70 H new ATOM 433 N TRP A 533 6.568 -1.063 -3.928 1.00 0.41 N ATOM 434 CA TRP A 533 7.281 0.134 -3.535 1.00 0.50 C ATOM 435 C TRP A 533 8.521 0.386 -4.404 1.00 0.50 C ATOM 436 O TRP A 533 9.217 1.372 -4.212 1.00 0.52 O ATOM 437 CB TRP A 533 7.611 0.062 -2.031 1.00 0.55 C ATOM 438 CG TRP A 533 9.066 0.098 -1.713 1.00 0.53 C ATOM 439 CD1 TRP A 533 10.009 -0.787 -2.127 1.00 0.60 C ATOM 440 CD2 TRP A 533 9.736 1.067 -0.913 1.00 0.48 C ATOM 441 NE1 TRP A 533 11.243 -0.391 -1.686 1.00 0.62 N ATOM 442 CE2 TRP A 533 11.099 0.739 -0.921 1.00 0.56 C ATOM 443 CE3 TRP A 533 9.315 2.190 -0.202 1.00 0.42 C ATOM 444 CZ2 TRP A 533 12.044 1.501 -0.248 1.00 0.60 C ATOM 445 CZ3 TRP A 533 10.255 2.941 0.473 1.00 0.45 C ATOM 446 CH2 TRP A 533 11.609 2.596 0.442 1.00 0.55 C ATOM 0 H TRP A 533 6.646 -1.838 -3.269 1.00 0.41 H new ATOM 0 HA TRP A 533 6.637 0.997 -3.703 1.00 0.50 H new ATOM 0 HB2 TRP A 533 7.121 0.894 -1.525 1.00 0.55 H new ATOM 0 HB3 TRP A 533 7.186 -0.855 -1.623 1.00 0.55 H new ATOM 0 HD1 TRP A 533 9.815 -1.671 -2.716 1.00 0.60 H new ATOM 0 HE1 TRP A 533 12.125 -0.859 -1.892 1.00 0.62 H new ATOM 0 HE3 TRP A 533 8.271 2.467 -0.180 1.00 0.42 H new ATOM 0 HZ2 TRP A 533 13.091 1.236 -0.269 1.00 0.60 H new ATOM 0 HZ3 TRP A 533 9.940 3.809 1.034 1.00 0.45 H new ATOM 0 HH2 TRP A 533 12.324 3.206 0.973 1.00 0.55 H new ATOM 457 N LYS A 534 8.796 -0.472 -5.381 1.00 0.50 N ATOM 458 CA LYS A 534 9.886 -0.191 -6.313 1.00 0.52 C ATOM 459 C LYS A 534 9.577 1.120 -7.033 1.00 0.53 C ATOM 460 O LYS A 534 10.470 1.856 -7.441 1.00 0.59 O ATOM 461 CB LYS A 534 10.052 -1.319 -7.335 1.00 0.67 C ATOM 462 CG LYS A 534 10.040 -2.711 -6.733 1.00 0.81 C ATOM 463 CD LYS A 534 11.120 -2.901 -5.683 1.00 1.06 C ATOM 464 CE LYS A 534 10.882 -4.182 -4.908 1.00 1.63 C ATOM 465 NZ LYS A 534 11.979 -4.493 -3.955 1.00 2.10 N ATOM 0 H LYS A 534 8.296 -1.345 -5.548 1.00 0.50 H new ATOM 0 HA LYS A 534 10.820 -0.113 -5.756 1.00 0.52 H new ATOM 0 HB2 LYS A 534 9.252 -1.247 -8.072 1.00 0.67 H new ATOM 0 HB3 LYS A 534 10.991 -1.175 -7.869 1.00 0.67 H new ATOM 0 HG2 LYS A 534 9.065 -2.901 -6.285 1.00 0.81 H new ATOM 0 HG3 LYS A 534 10.175 -3.447 -7.526 1.00 0.81 H new ATOM 0 HD2 LYS A 534 12.099 -2.934 -6.161 1.00 1.06 H new ATOM 0 HD3 LYS A 534 11.127 -2.051 -5.001 1.00 1.06 H new ATOM 0 HE2 LYS A 534 9.943 -4.100 -4.360 1.00 1.63 H new ATOM 0 HE3 LYS A 534 10.771 -5.009 -5.609 1.00 1.63 H new ATOM 0 HZ1 LYS A 534 11.763 -5.378 -3.454 1.00 2.10 H new ATOM 0 HZ2 LYS A 534 12.872 -4.600 -4.477 1.00 2.10 H new ATOM 0 HZ3 LYS A 534 12.071 -3.719 -3.267 1.00 2.10 H new ATOM 479 N ASP A 535 8.285 1.389 -7.160 1.00 0.55 N ATOM 480 CA ASP A 535 7.783 2.646 -7.690 1.00 0.59 C ATOM 481 C ASP A 535 7.704 3.687 -6.570 1.00 0.51 C ATOM 482 O ASP A 535 8.116 4.838 -6.718 1.00 0.56 O ATOM 483 CB ASP A 535 6.389 2.400 -8.291 1.00 0.74 C ATOM 484 CG ASP A 535 5.644 3.677 -8.623 1.00 1.35 C ATOM 485 OD1 ASP A 535 4.922 4.194 -7.747 1.00 2.04 O ATOM 486 OD2 ASP A 535 5.767 4.166 -9.765 1.00 1.70 O ATOM 0 H ASP A 535 7.550 0.733 -6.895 1.00 0.55 H new ATOM 0 HA ASP A 535 8.454 3.023 -8.462 1.00 0.59 H new ATOM 0 HB2 ASP A 535 6.492 1.802 -9.197 1.00 0.74 H new ATOM 0 HB3 ASP A 535 5.796 1.814 -7.588 1.00 0.74 H new ATOM 491 N HIS A 536 7.169 3.248 -5.445 1.00 0.45 N ATOM 492 CA HIS A 536 6.930 4.109 -4.292 1.00 0.40 C ATOM 493 C HIS A 536 8.222 4.618 -3.601 1.00 0.29 C ATOM 494 O HIS A 536 8.224 5.714 -3.050 1.00 0.34 O ATOM 495 CB HIS A 536 6.037 3.363 -3.299 1.00 0.41 C ATOM 496 CG HIS A 536 5.788 4.119 -2.041 1.00 0.39 C ATOM 497 ND1 HIS A 536 4.667 4.886 -1.795 1.00 0.51 N ATOM 498 CD2 HIS A 536 6.582 4.253 -0.961 1.00 0.42 C ATOM 499 CE1 HIS A 536 4.833 5.457 -0.591 1.00 0.45 C ATOM 500 NE2 HIS A 536 5.975 5.096 -0.066 1.00 0.40 N ATOM 0 H HIS A 536 6.885 2.279 -5.301 1.00 0.45 H new ATOM 0 HA HIS A 536 6.434 5.009 -4.657 1.00 0.40 H new ATOM 0 HB2 HIS A 536 5.082 3.142 -3.776 1.00 0.41 H new ATOM 0 HB3 HIS A 536 6.499 2.407 -3.054 1.00 0.41 H new ATOM 0 HD2 HIS A 536 7.540 3.775 -0.823 1.00 0.42 H new ATOM 0 HE1 HIS A 536 4.123 6.122 -0.122 1.00 0.45 H new ATOM 0 HE2 HIS A 536 6.345 5.387 0.839 1.00 0.40 H new ATOM 508 N GLN A 537 9.295 3.828 -3.616 1.00 0.23 N ATOM 509 CA GLN A 537 10.559 4.173 -2.941 1.00 0.26 C ATOM 510 C GLN A 537 11.037 5.579 -3.296 1.00 0.37 C ATOM 511 O GLN A 537 11.744 6.219 -2.522 1.00 0.47 O ATOM 512 CB GLN A 537 11.653 3.161 -3.297 1.00 0.36 C ATOM 513 CG GLN A 537 12.019 3.127 -4.770 1.00 0.45 C ATOM 514 CD GLN A 537 13.106 2.114 -5.080 1.00 0.65 C ATOM 515 OE1 GLN A 537 13.984 1.868 -4.120 1.00 1.19 O flip ATOM 516 NE2 GLN A 537 13.163 1.566 -6.180 1.00 1.30 N flip ATOM 0 H GLN A 537 9.319 2.928 -4.096 1.00 0.23 H new ATOM 0 HA GLN A 537 10.362 4.142 -1.869 1.00 0.26 H new ATOM 0 HB2 GLN A 537 12.547 3.392 -2.718 1.00 0.36 H new ATOM 0 HB3 GLN A 537 11.324 2.167 -2.993 1.00 0.36 H new ATOM 0 HG2 GLN A 537 11.130 2.891 -5.356 1.00 0.45 H new ATOM 0 HG3 GLN A 537 12.352 4.117 -5.081 1.00 0.45 H new ATOM 0 HE21 GLN A 537 12.467 1.782 -6.894 1.00 1.30 H new ATOM 0 HE22 GLN A 537 13.906 0.896 -6.378 1.00 1.30 H new ATOM 525 N HIS A 538 10.627 6.056 -4.461 1.00 0.40 N ATOM 526 CA HIS A 538 11.040 7.358 -4.950 1.00 0.54 C ATOM 527 C HIS A 538 10.317 8.477 -4.207 1.00 0.60 C ATOM 528 O HIS A 538 10.752 9.628 -4.242 1.00 0.72 O ATOM 529 CB HIS A 538 10.756 7.481 -6.453 1.00 0.59 C ATOM 530 CG HIS A 538 11.399 6.416 -7.291 1.00 0.55 C ATOM 531 ND1 HIS A 538 11.046 5.120 -7.460 1.00 0.72 N flip ATOM 532 CD2 HIS A 538 12.498 6.686 -8.067 1.00 0.49 C flip ATOM 533 CE1 HIS A 538 11.933 4.578 -8.354 1.00 0.71 C flip ATOM 534 NE2 HIS A 538 12.785 5.557 -8.690 1.00 0.59 N flip ATOM 0 H HIS A 538 10.002 5.553 -5.090 1.00 0.40 H new ATOM 0 HA HIS A 538 12.111 7.453 -4.774 1.00 0.54 H new ATOM 0 HB2 HIS A 538 9.678 7.450 -6.611 1.00 0.59 H new ATOM 0 HB3 HIS A 538 11.101 8.456 -6.798 1.00 0.59 H new ATOM 0 HD1 HIS A 538 10.268 4.639 -7.008 1.00 0.72 H new ATOM 0 HD2 HIS A 538 13.021 7.627 -8.151 1.00 0.49 H new ATOM 0 HE1 HIS A 538 11.943 3.561 -8.717 1.00 0.71 H new ATOM 542 N ILE A 539 9.217 8.147 -3.528 1.00 0.54 N ATOM 543 CA ILE A 539 8.380 9.176 -2.929 1.00 0.64 C ATOM 544 C ILE A 539 8.272 8.979 -1.425 1.00 0.62 C ATOM 545 O ILE A 539 7.725 9.825 -0.717 1.00 0.84 O ATOM 546 CB ILE A 539 6.958 9.215 -3.543 1.00 0.70 C ATOM 547 CG1 ILE A 539 6.170 7.951 -3.190 1.00 1.26 C ATOM 548 CG2 ILE A 539 7.040 9.378 -5.056 1.00 1.13 C ATOM 549 CD1 ILE A 539 4.745 7.952 -3.707 1.00 1.42 C ATOM 0 H ILE A 539 8.893 7.191 -3.383 1.00 0.54 H new ATOM 0 HA ILE A 539 8.866 10.128 -3.142 1.00 0.64 H new ATOM 0 HB ILE A 539 6.432 10.072 -3.122 1.00 0.70 H new ATOM 0 HG12 ILE A 539 6.692 7.084 -3.594 1.00 1.26 H new ATOM 0 HG13 ILE A 539 6.153 7.836 -2.106 1.00 1.26 H new ATOM 0 HG21 ILE A 539 6.034 9.404 -5.474 1.00 1.13 H new ATOM 0 HG22 ILE A 539 7.556 10.308 -5.294 1.00 1.13 H new ATOM 0 HG23 ILE A 539 7.589 8.539 -5.483 1.00 1.13 H new ATOM 0 HD11 ILE A 539 4.252 7.024 -3.417 1.00 1.42 H new ATOM 0 HD12 ILE A 539 4.205 8.798 -3.283 1.00 1.42 H new ATOM 0 HD13 ILE A 539 4.752 8.035 -4.794 1.00 1.42 H new ATOM 561 N CYS A 540 8.797 7.861 -0.933 1.00 0.42 N ATOM 562 CA CYS A 540 8.697 7.563 0.479 1.00 0.40 C ATOM 563 C CYS A 540 9.579 8.504 1.275 1.00 0.54 C ATOM 564 O CYS A 540 10.621 8.965 0.802 1.00 0.62 O ATOM 565 CB CYS A 540 9.093 6.123 0.798 1.00 0.31 C ATOM 566 SG CYS A 540 8.379 5.512 2.363 1.00 0.34 S ATOM 0 H CYS A 540 9.288 7.160 -1.487 1.00 0.42 H new ATOM 0 HA CYS A 540 7.651 7.696 0.757 1.00 0.40 H new ATOM 0 HB2 CYS A 540 8.772 5.475 -0.018 1.00 0.31 H new ATOM 0 HB3 CYS A 540 10.180 6.055 0.851 1.00 0.31 H new ATOM 0 HG CYS A 540 7.593 4.506 2.118 1.00 0.34 H new