USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 280 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 515 CYS SG : rot -133:sc= 0.88 USER MOD Set 1.2: A 518 CYS SG : rot 13:sc= -2.33! USER MOD Set 1.3: A 523 TYR OH : rot -166:sc= 1.27 USER MOD Set 1.4: A 536 HIS : no HD1:sc= -0.0467 K(o=0.25,f=-1.5) USER MOD Set 1.5: A 540 CYS SG : rot 58:sc= 0.479 USER MOD Set 2.1: A 504 CYS SG : rot 151:sc= -0.944! USER MOD Set 2.2: A 506 ASN : amide:sc= 0.871 K(o=2.7,f=-8.2!) USER MOD Set 2.3: A 507 CYS SG : rot -50:sc= 0.911 USER MOD Set 2.4: A 524 CYS SG : rot -136:sc= 0.51 USER MOD Set 2.5: A 528 CYS SG : rot 117:sc= 0.168 USER MOD Set 2.6: A 531 LYS NZ :NH3+ -163:sc= 1.15 (180deg=-0.248) USER MOD Single : A 502 GLN : amide:sc= 0 K(o=0,f=-0.95) USER MOD Single : A 503 SER OG : rot 180:sc= 0 USER MOD Single : A 512 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 513 SER OG : rot 86:sc= 0.356 USER MOD Single : A 516 THR OG1 : rot 180:sc= 0 USER MOD Single : A 519 HIS : no HE2:sc= 0.58 K(o=0.58,f=-3.3!) USER MOD Single : A 520 LYS NZ :NH3+ 175:sc= -2.12! (180deg=-2.54!) USER MOD Single : A 522 ASN : amide:sc= -1.07 X(o=-1.1,f=-1.4) USER MOD Single : A 525 SER OG : rot 180:sc= -0.0358 USER MOD Single : A 526 THR OG1 : rot 180:sc= 0.00553 USER MOD Single : A 529 GLN : amide:sc= -2.59! C(o=-2.6!,f=-5.8!) USER MOD Single : A 534 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 537 GLN :FLIP amide:sc= -0.175 F(o=-1.8!,f=-0.18) USER MOD Single : A 538 HIS : no HD1:sc= -2.42! C(o=-2.4!,f=-4.5!) USER MOD ----------------------------------------------------------------- ATOM 52 N GLN A 502 -10.514 5.117 -0.468 1.00 0.00 N ATOM 53 CA GLN A 502 -9.236 4.625 -0.948 1.00 0.00 C ATOM 54 C GLN A 502 -9.407 3.308 -1.691 1.00 0.00 C ATOM 55 O GLN A 502 -10.354 2.564 -1.445 1.00 0.00 O ATOM 56 CB GLN A 502 -8.254 4.469 0.214 1.00 0.00 C ATOM 57 CG GLN A 502 -8.790 3.634 1.361 1.00 0.00 C ATOM 58 CD GLN A 502 -7.831 3.585 2.528 1.00 0.00 C ATOM 59 OE1 GLN A 502 -6.988 2.695 2.620 1.00 0.00 O ATOM 60 NE2 GLN A 502 -7.948 4.552 3.416 1.00 0.00 N ATOM 0 HA GLN A 502 -8.828 5.355 -1.648 1.00 0.00 H new ATOM 0 HB2 GLN A 502 -7.336 4.013 -0.157 1.00 0.00 H new ATOM 0 HB3 GLN A 502 -7.990 5.458 0.589 1.00 0.00 H new ATOM 0 HG2 GLN A 502 -9.743 4.045 1.693 1.00 0.00 H new ATOM 0 HG3 GLN A 502 -8.985 2.621 1.010 1.00 0.00 H new ATOM 0 HE21 GLN A 502 -8.663 5.269 3.298 1.00 0.00 H new ATOM 0 HE22 GLN A 502 -7.323 4.583 4.222 1.00 0.00 H new ATOM 69 N SER A 503 -8.499 3.041 -2.617 1.00 0.00 N ATOM 70 CA SER A 503 -8.526 1.809 -3.389 1.00 0.00 C ATOM 71 C SER A 503 -7.178 1.099 -3.284 1.00 0.00 C ATOM 72 O SER A 503 -6.137 1.702 -3.531 1.00 0.00 O ATOM 73 CB SER A 503 -8.853 2.124 -4.850 1.00 0.00 C ATOM 74 OG SER A 503 -10.029 2.917 -4.948 1.00 0.00 O ATOM 0 H SER A 503 -7.729 3.667 -2.853 1.00 0.00 H new ATOM 0 HA SER A 503 -9.297 1.149 -2.991 1.00 0.00 H new ATOM 0 HB2 SER A 503 -8.016 2.650 -5.309 1.00 0.00 H new ATOM 0 HB3 SER A 503 -8.989 1.196 -5.405 1.00 0.00 H new ATOM 0 HG SER A 503 -10.218 3.107 -5.891 1.00 0.00 H new ATOM 80 N CYS A 504 -7.202 -0.182 -2.922 1.00 0.00 N ATOM 81 CA CYS A 504 -5.979 -0.936 -2.667 1.00 0.00 C ATOM 82 C CYS A 504 -5.129 -0.984 -3.928 1.00 0.00 C ATOM 83 O CYS A 504 -5.594 -1.417 -4.987 1.00 0.00 O ATOM 84 CB CYS A 504 -6.316 -2.349 -2.197 1.00 0.00 C ATOM 85 SG CYS A 504 -4.901 -3.311 -1.584 1.00 0.00 S ATOM 0 H CYS A 504 -8.059 -0.720 -2.799 1.00 0.00 H new ATOM 0 HA CYS A 504 -5.413 -0.438 -1.880 1.00 0.00 H new ATOM 0 HB2 CYS A 504 -7.063 -2.284 -1.406 1.00 0.00 H new ATOM 0 HB3 CYS A 504 -6.774 -2.891 -3.024 1.00 0.00 H new ATOM 0 HG CYS A 504 -5.311 -4.168 -0.696 1.00 0.00 H new ATOM 90 N VAL A 505 -3.896 -0.517 -3.808 1.00 0.00 N ATOM 91 CA VAL A 505 -2.979 -0.464 -4.935 1.00 0.00 C ATOM 92 C VAL A 505 -2.600 -1.868 -5.406 1.00 0.00 C ATOM 93 O VAL A 505 -2.160 -2.056 -6.538 1.00 0.00 O ATOM 94 CB VAL A 505 -1.706 0.345 -4.581 1.00 0.00 C ATOM 95 CG1 VAL A 505 -0.891 -0.354 -3.506 1.00 0.00 C ATOM 96 CG2 VAL A 505 -0.859 0.604 -5.822 1.00 0.00 C ATOM 0 H VAL A 505 -3.505 -0.167 -2.933 1.00 0.00 H new ATOM 0 HA VAL A 505 -3.494 0.044 -5.751 1.00 0.00 H new ATOM 0 HB VAL A 505 -2.026 1.308 -4.184 1.00 0.00 H new ATOM 0 HG11 VAL A 505 -0.004 0.238 -3.279 1.00 0.00 H new ATOM 0 HG12 VAL A 505 -1.495 -0.463 -2.605 1.00 0.00 H new ATOM 0 HG13 VAL A 505 -0.589 -1.339 -3.862 1.00 0.00 H new ATOM 0 HG21 VAL A 505 0.028 1.174 -5.545 1.00 0.00 H new ATOM 0 HG22 VAL A 505 -0.557 -0.347 -6.261 1.00 0.00 H new ATOM 0 HG23 VAL A 505 -1.442 1.171 -6.548 1.00 0.00 H new ATOM 106 N ASN A 506 -2.799 -2.864 -4.549 1.00 0.00 N ATOM 107 CA ASN A 506 -2.433 -4.224 -4.902 1.00 0.00 C ATOM 108 C ASN A 506 -3.619 -5.007 -5.456 1.00 0.00 C ATOM 109 O ASN A 506 -3.462 -5.757 -6.420 1.00 0.00 O ATOM 110 CB ASN A 506 -1.811 -4.964 -3.715 1.00 0.00 C ATOM 111 CG ASN A 506 -1.460 -6.402 -4.067 1.00 0.00 C ATOM 112 OD1 ASN A 506 -0.396 -6.681 -4.619 1.00 0.00 O ATOM 113 ND2 ASN A 506 -2.342 -7.327 -3.725 1.00 0.00 N ATOM 0 H ASN A 506 -3.205 -2.755 -3.620 1.00 0.00 H new ATOM 0 HA ASN A 506 -1.683 -4.152 -5.690 1.00 0.00 H new ATOM 0 HB2 ASN A 506 -0.912 -4.440 -3.390 1.00 0.00 H new ATOM 0 HB3 ASN A 506 -2.507 -4.955 -2.876 1.00 0.00 H new ATOM 0 HD21 ASN A 506 -2.151 -8.310 -3.918 1.00 0.00 H new ATOM 0 HD22 ASN A 506 -3.213 -7.057 -3.269 1.00 0.00 H new ATOM 120 N CYS A 507 -4.812 -4.834 -4.887 1.00 0.00 N ATOM 121 CA CYS A 507 -5.944 -5.620 -5.352 1.00 0.00 C ATOM 122 C CYS A 507 -7.104 -4.742 -5.862 1.00 0.00 C ATOM 123 O CYS A 507 -7.298 -4.643 -7.076 1.00 0.00 O ATOM 124 CB CYS A 507 -6.396 -6.636 -4.285 1.00 0.00 C ATOM 125 SG CYS A 507 -7.172 -5.948 -2.786 1.00 0.00 S ATOM 0 H CYS A 507 -5.012 -4.180 -4.130 1.00 0.00 H new ATOM 0 HA CYS A 507 -5.605 -6.192 -6.216 1.00 0.00 H new ATOM 0 HB2 CYS A 507 -7.101 -7.327 -4.748 1.00 0.00 H new ATOM 0 HB3 CYS A 507 -5.528 -7.222 -3.982 1.00 0.00 H new ATOM 0 HG CYS A 507 -6.420 -5.005 -2.302 1.00 0.00 H new ATOM 130 N GLY A 508 -7.851 -4.084 -4.974 1.00 0.00 N ATOM 131 CA GLY A 508 -9.004 -3.309 -5.429 1.00 0.00 C ATOM 132 C GLY A 508 -9.579 -2.383 -4.369 1.00 0.00 C ATOM 133 O GLY A 508 -8.967 -2.174 -3.330 1.00 0.00 O ATOM 0 H GLY A 508 -7.686 -4.071 -3.968 1.00 0.00 H new ATOM 0 HA2 GLY A 508 -8.712 -2.716 -6.296 1.00 0.00 H new ATOM 0 HA3 GLY A 508 -9.783 -3.995 -5.760 1.00 0.00 H new ATOM 137 N ARG A 509 -10.766 -1.826 -4.645 1.00 0.00 N ATOM 138 CA ARG A 509 -11.453 -0.871 -3.748 1.00 0.00 C ATOM 139 C ARG A 509 -11.617 -1.369 -2.307 1.00 0.00 C ATOM 140 O ARG A 509 -12.033 -0.607 -1.437 1.00 0.00 O ATOM 141 CB ARG A 509 -12.844 -0.552 -4.297 1.00 0.00 C ATOM 142 CG ARG A 509 -13.835 -1.687 -4.099 1.00 0.00 C ATOM 143 CD ARG A 509 -15.231 -1.307 -4.553 1.00 0.00 C ATOM 144 NE ARG A 509 -16.212 -2.334 -4.203 1.00 0.00 N ATOM 145 CZ ARG A 509 -17.169 -2.761 -5.027 1.00 0.00 C ATOM 146 NH1 ARG A 509 -17.202 -2.347 -6.285 1.00 0.00 N ATOM 147 NH2 ARG A 509 -18.062 -3.644 -4.606 1.00 0.00 N ATOM 0 H ARG A 509 -11.284 -2.023 -5.501 1.00 0.00 H new ATOM 0 HA ARG A 509 -10.813 0.011 -3.718 1.00 0.00 H new ATOM 0 HB2 ARG A 509 -13.225 0.345 -3.808 1.00 0.00 H new ATOM 0 HB3 ARG A 509 -12.766 -0.327 -5.361 1.00 0.00 H new ATOM 0 HG2 ARG A 509 -13.499 -2.563 -4.654 1.00 0.00 H new ATOM 0 HG3 ARG A 509 -13.860 -1.967 -3.046 1.00 0.00 H new ATOM 0 HD2 ARG A 509 -15.517 -0.360 -4.096 1.00 0.00 H new ATOM 0 HD3 ARG A 509 -15.234 -1.154 -5.632 1.00 0.00 H new ATOM 0 HE ARG A 509 -16.161 -2.748 -3.272 1.00 0.00 H new ATOM 0 HH11 ARG A 509 -16.493 -1.698 -6.627 1.00 0.00 H new ATOM 0 HH12 ARG A 509 -17.936 -2.677 -6.911 1.00 0.00 H new ATOM 0 HH21 ARG A 509 -18.018 -3.998 -3.650 1.00 0.00 H new ATOM 0 HH22 ARG A 509 -18.794 -3.970 -5.237 1.00 0.00 H new ATOM 161 N GLU A 510 -11.311 -2.638 -2.068 1.00 0.00 N ATOM 162 CA GLU A 510 -11.409 -3.240 -0.737 1.00 0.00 C ATOM 163 C GLU A 510 -10.498 -2.535 0.282 1.00 0.00 C ATOM 164 O GLU A 510 -10.479 -2.907 1.458 1.00 0.00 O ATOM 165 CB GLU A 510 -11.047 -4.726 -0.805 1.00 0.00 C ATOM 166 CG GLU A 510 -11.729 -5.575 0.256 1.00 0.00 C ATOM 167 CD GLU A 510 -13.219 -5.720 0.011 1.00 0.00 C ATOM 168 OE1 GLU A 510 -13.999 -4.869 0.487 1.00 0.00 O ATOM 169 OE2 GLU A 510 -13.618 -6.688 -0.668 1.00 0.00 O ATOM 0 H GLU A 510 -10.987 -3.282 -2.789 1.00 0.00 H new ATOM 0 HA GLU A 510 -12.440 -3.124 -0.402 1.00 0.00 H new ATOM 0 HB2 GLU A 510 -11.313 -5.110 -1.790 1.00 0.00 H new ATOM 0 HB3 GLU A 510 -9.967 -4.832 -0.702 1.00 0.00 H new ATOM 0 HG2 GLU A 510 -11.269 -6.563 0.278 1.00 0.00 H new ATOM 0 HG3 GLU A 510 -11.567 -5.126 1.236 1.00 0.00 H new ATOM 176 N ALA A 511 -9.731 -1.546 -0.187 1.00 0.00 N ATOM 177 CA ALA A 511 -8.784 -0.801 0.643 1.00 0.00 C ATOM 178 C ALA A 511 -9.377 -0.367 1.977 1.00 0.00 C ATOM 179 O ALA A 511 -10.586 -0.149 2.108 1.00 0.00 O ATOM 180 CB ALA A 511 -8.265 0.421 -0.094 1.00 0.00 C ATOM 0 H ALA A 511 -9.751 -1.239 -1.160 1.00 0.00 H new ATOM 0 HA ALA A 511 -7.963 -1.487 0.852 1.00 0.00 H new ATOM 0 HB1 ALA A 511 -7.563 0.959 0.543 1.00 0.00 H new ATOM 0 HB2 ALA A 511 -7.760 0.108 -1.008 1.00 0.00 H new ATOM 0 HB3 ALA A 511 -9.100 1.075 -0.347 1.00 0.00 H new ATOM 186 N MET A 512 -8.495 -0.209 2.951 1.00 0.00 N ATOM 187 CA MET A 512 -8.884 0.132 4.312 1.00 0.00 C ATOM 188 C MET A 512 -7.659 0.535 5.140 1.00 0.00 C ATOM 189 O MET A 512 -7.758 1.339 6.067 1.00 0.00 O ATOM 190 CB MET A 512 -9.598 -1.058 4.974 1.00 0.00 C ATOM 191 CG MET A 512 -9.829 -0.900 6.470 1.00 0.00 C ATOM 192 SD MET A 512 -10.458 -2.413 7.229 1.00 0.00 S ATOM 193 CE MET A 512 -10.429 -1.955 8.961 1.00 0.00 C ATOM 0 H MET A 512 -7.489 -0.313 2.821 1.00 0.00 H new ATOM 0 HA MET A 512 -9.569 0.979 4.271 1.00 0.00 H new ATOM 0 HB2 MET A 512 -10.560 -1.207 4.484 1.00 0.00 H new ATOM 0 HB3 MET A 512 -9.010 -1.960 4.803 1.00 0.00 H new ATOM 0 HG2 MET A 512 -8.894 -0.616 6.952 1.00 0.00 H new ATOM 0 HG3 MET A 512 -10.536 -0.088 6.643 1.00 0.00 H new ATOM 0 HE1 MET A 512 -10.791 -2.788 9.564 1.00 0.00 H new ATOM 0 HE2 MET A 512 -9.409 -1.710 9.256 1.00 0.00 H new ATOM 0 HE3 MET A 512 -11.070 -1.088 9.119 1.00 0.00 H new ATOM 203 N SER A 513 -6.500 -0.014 4.797 1.00 0.00 N ATOM 204 CA SER A 513 -5.301 0.206 5.591 1.00 0.00 C ATOM 205 C SER A 513 -4.192 0.803 4.726 1.00 0.00 C ATOM 206 O SER A 513 -4.016 0.411 3.576 1.00 0.00 O ATOM 207 CB SER A 513 -4.846 -1.112 6.225 1.00 0.00 C ATOM 208 OG SER A 513 -5.941 -1.802 6.813 1.00 0.00 O ATOM 0 H SER A 513 -6.367 -0.610 3.980 1.00 0.00 H new ATOM 0 HA SER A 513 -5.528 0.915 6.388 1.00 0.00 H new ATOM 0 HB2 SER A 513 -4.380 -1.742 5.467 1.00 0.00 H new ATOM 0 HB3 SER A 513 -4.089 -0.912 6.983 1.00 0.00 H new ATOM 0 HG SER A 513 -6.386 -2.349 6.133 1.00 0.00 H new ATOM 214 N GLU A 514 -3.447 1.744 5.283 1.00 0.00 N ATOM 215 CA GLU A 514 -2.382 2.410 4.541 1.00 0.00 C ATOM 216 C GLU A 514 -1.022 1.831 4.913 1.00 0.00 C ATOM 217 O GLU A 514 -0.884 1.145 5.927 1.00 0.00 O ATOM 218 CB GLU A 514 -2.393 3.912 4.837 1.00 0.00 C ATOM 219 CG GLU A 514 -2.280 4.240 6.316 1.00 0.00 C ATOM 220 CD GLU A 514 -2.071 5.717 6.587 1.00 0.00 C ATOM 221 OE1 GLU A 514 -2.392 6.553 5.713 1.00 0.00 O ATOM 222 OE2 GLU A 514 -1.589 6.059 7.686 1.00 0.00 O ATOM 0 H GLU A 514 -3.558 2.065 6.245 1.00 0.00 H new ATOM 0 HA GLU A 514 -2.556 2.247 3.477 1.00 0.00 H new ATOM 0 HB2 GLU A 514 -1.568 4.385 4.304 1.00 0.00 H new ATOM 0 HB3 GLU A 514 -3.314 4.344 4.447 1.00 0.00 H new ATOM 0 HG2 GLU A 514 -3.185 3.909 6.825 1.00 0.00 H new ATOM 0 HG3 GLU A 514 -1.450 3.678 6.744 1.00 0.00 H new ATOM 229 N CYS A 515 -0.031 2.107 4.080 1.00 0.00 N ATOM 230 CA CYS A 515 1.346 1.762 4.384 1.00 0.00 C ATOM 231 C CYS A 515 1.886 2.713 5.437 1.00 0.00 C ATOM 232 O CYS A 515 1.798 3.933 5.301 1.00 0.00 O ATOM 233 CB CYS A 515 2.242 1.832 3.136 1.00 0.00 C ATOM 234 SG CYS A 515 3.995 2.216 3.507 1.00 0.00 S ATOM 0 H CYS A 515 -0.158 2.573 3.181 1.00 0.00 H new ATOM 0 HA CYS A 515 1.358 0.736 4.753 1.00 0.00 H new ATOM 0 HB2 CYS A 515 2.192 0.879 2.610 1.00 0.00 H new ATOM 0 HB3 CYS A 515 1.849 2.591 2.459 1.00 0.00 H new ATOM 0 HG CYS A 515 4.415 3.146 2.702 1.00 0.00 H new ATOM 239 N THR A 516 2.386 2.147 6.528 1.00 0.00 N ATOM 240 CA THR A 516 3.172 2.903 7.465 1.00 0.00 C ATOM 241 C THR A 516 4.581 3.062 6.901 1.00 0.00 C ATOM 242 O THR A 516 5.291 2.083 6.659 1.00 0.00 O ATOM 243 CB THR A 516 3.193 2.240 8.865 1.00 0.00 C ATOM 244 OG1 THR A 516 4.041 2.978 9.754 1.00 0.00 O ATOM 245 CG2 THR A 516 3.655 0.791 8.796 1.00 0.00 C ATOM 0 H THR A 516 2.255 1.166 6.776 1.00 0.00 H new ATOM 0 HA THR A 516 2.721 3.886 7.601 1.00 0.00 H new ATOM 0 HB THR A 516 2.172 2.250 9.246 1.00 0.00 H new ATOM 0 HG1 THR A 516 4.044 2.549 10.635 1.00 0.00 H new ATOM 0 HG21 THR A 516 3.656 0.361 9.798 1.00 0.00 H new ATOM 0 HG22 THR A 516 2.978 0.223 8.158 1.00 0.00 H new ATOM 0 HG23 THR A 516 4.663 0.750 8.382 1.00 0.00 H new ATOM 253 N GLY A 517 4.981 4.300 6.703 1.00 0.00 N ATOM 254 CA GLY A 517 6.198 4.575 5.976 1.00 0.00 C ATOM 255 C GLY A 517 5.961 5.613 4.909 1.00 0.00 C ATOM 256 O GLY A 517 6.689 6.604 4.822 1.00 0.00 O ATOM 0 H GLY A 517 4.483 5.127 7.034 1.00 0.00 H new ATOM 0 HA2 GLY A 517 6.967 4.924 6.665 1.00 0.00 H new ATOM 0 HA3 GLY A 517 6.570 3.657 5.521 1.00 0.00 H new ATOM 260 N CYS A 518 4.928 5.403 4.102 1.00 0.00 N ATOM 261 CA CYS A 518 4.519 6.413 3.154 1.00 0.00 C ATOM 262 C CYS A 518 3.005 6.401 3.010 1.00 0.00 C ATOM 263 O CYS A 518 2.376 5.355 3.072 1.00 0.00 O ATOM 264 CB CYS A 518 5.185 6.190 1.797 1.00 0.00 C ATOM 265 SG CYS A 518 4.451 4.848 0.808 1.00 0.00 S ATOM 0 H CYS A 518 4.368 4.550 4.090 1.00 0.00 H new ATOM 0 HA CYS A 518 4.835 7.387 3.527 1.00 0.00 H new ATOM 0 HB2 CYS A 518 5.134 7.116 1.225 1.00 0.00 H new ATOM 0 HB3 CYS A 518 6.241 5.972 1.956 1.00 0.00 H new ATOM 0 HG CYS A 518 3.308 4.504 1.324 1.00 0.00 H new ATOM 270 N HIS A 519 2.423 7.564 2.800 1.00 0.00 N ATOM 271 CA HIS A 519 0.981 7.661 2.669 1.00 0.00 C ATOM 272 C HIS A 519 0.617 7.952 1.225 1.00 0.00 C ATOM 273 O HIS A 519 -0.444 8.512 0.938 1.00 0.00 O ATOM 274 CB HIS A 519 0.416 8.760 3.576 1.00 0.00 C ATOM 275 CG HIS A 519 0.817 8.636 5.014 1.00 0.00 C ATOM 276 ND1 HIS A 519 0.002 8.098 5.982 1.00 0.00 N ATOM 277 CD2 HIS A 519 1.954 9.010 5.647 1.00 0.00 C ATOM 278 CE1 HIS A 519 0.615 8.151 7.148 1.00 0.00 C ATOM 279 NE2 HIS A 519 1.803 8.699 6.974 1.00 0.00 N ATOM 0 H HIS A 519 2.921 8.450 2.717 1.00 0.00 H new ATOM 0 HA HIS A 519 0.546 6.709 2.974 1.00 0.00 H new ATOM 0 HB2 HIS A 519 0.745 9.729 3.201 1.00 0.00 H new ATOM 0 HB3 HIS A 519 -0.672 8.745 3.511 1.00 0.00 H new ATOM 0 HD1 HIS A 519 -0.931 7.717 5.823 1.00 0.00 H new ATOM 0 HD2 HIS A 519 2.819 9.468 5.191 1.00 0.00 H new ATOM 0 HE1 HIS A 519 0.212 7.804 8.088 1.00 0.00 H new ATOM 288 N LYS A 520 1.499 7.569 0.309 1.00 0.00 N ATOM 289 CA LYS A 520 1.287 7.845 -1.101 1.00 0.00 C ATOM 290 C LYS A 520 0.440 6.760 -1.750 1.00 0.00 C ATOM 291 O LYS A 520 -0.114 6.970 -2.829 1.00 0.00 O ATOM 292 CB LYS A 520 2.628 7.957 -1.838 1.00 0.00 C ATOM 293 CG LYS A 520 3.477 6.700 -1.742 1.00 0.00 C ATOM 294 CD LYS A 520 4.739 6.781 -2.596 1.00 0.00 C ATOM 295 CE LYS A 520 5.639 7.941 -2.188 1.00 0.00 C ATOM 296 NZ LYS A 520 5.899 7.968 -0.726 1.00 0.00 N ATOM 0 H LYS A 520 2.363 7.069 0.519 1.00 0.00 H new ATOM 0 HA LYS A 520 0.757 8.795 -1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 520 2.439 8.180 -2.888 1.00 0.00 H new ATOM 0 HB3 LYS A 520 3.189 8.798 -1.430 1.00 0.00 H new ATOM 0 HG2 LYS A 520 3.756 6.533 -0.702 1.00 0.00 H new ATOM 0 HG3 LYS A 520 2.885 5.840 -2.055 1.00 0.00 H new ATOM 0 HD2 LYS A 520 5.293 5.846 -2.511 1.00 0.00 H new ATOM 0 HD3 LYS A 520 4.460 6.892 -3.644 1.00 0.00 H new ATOM 0 HE2 LYS A 520 6.587 7.867 -2.722 1.00 0.00 H new ATOM 0 HE3 LYS A 520 5.176 8.880 -2.489 1.00 0.00 H new ATOM 0 HZ1 LYS A 520 6.582 8.722 -0.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 520 5.010 8.150 -0.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 520 6.288 7.051 -0.426 1.00 0.00 H new ATOM 310 N VAL A 521 0.344 5.592 -1.122 1.00 0.00 N ATOM 311 CA VAL A 521 -0.483 4.512 -1.624 1.00 0.00 C ATOM 312 C VAL A 521 -1.290 3.910 -0.482 1.00 0.00 C ATOM 313 O VAL A 521 -0.920 4.040 0.686 1.00 0.00 O ATOM 314 CB VAL A 521 0.351 3.391 -2.292 1.00 0.00 C ATOM 315 CG1 VAL A 521 1.072 3.906 -3.529 1.00 0.00 C ATOM 316 CG2 VAL A 521 1.347 2.795 -1.306 1.00 0.00 C ATOM 0 H VAL A 521 0.836 5.373 -0.256 1.00 0.00 H new ATOM 0 HA VAL A 521 -1.142 4.938 -2.381 1.00 0.00 H new ATOM 0 HB VAL A 521 -0.338 2.606 -2.603 1.00 0.00 H new ATOM 0 HG11 VAL A 521 1.649 3.097 -3.977 1.00 0.00 H new ATOM 0 HG12 VAL A 521 0.341 4.272 -4.250 1.00 0.00 H new ATOM 0 HG13 VAL A 521 1.743 4.718 -3.248 1.00 0.00 H new ATOM 0 HG21 VAL A 521 1.921 2.010 -1.798 1.00 0.00 H new ATOM 0 HG22 VAL A 521 2.024 3.575 -0.957 1.00 0.00 H new ATOM 0 HG23 VAL A 521 0.810 2.373 -0.456 1.00 0.00 H new ATOM 326 N ASN A 522 -2.391 3.267 -0.826 1.00 0.00 N ATOM 327 CA ASN A 522 -3.240 2.618 0.165 1.00 0.00 C ATOM 328 C ASN A 522 -3.453 1.161 -0.190 1.00 0.00 C ATOM 329 O ASN A 522 -3.380 0.767 -1.355 1.00 0.00 O ATOM 330 CB ASN A 522 -4.595 3.318 0.310 1.00 0.00 C ATOM 331 CG ASN A 522 -4.923 4.234 -0.846 1.00 0.00 C ATOM 332 OD1 ASN A 522 -4.704 5.442 -0.782 1.00 0.00 O ATOM 333 ND2 ASN A 522 -5.422 3.668 -1.922 1.00 0.00 N ATOM 0 H ASN A 522 -2.722 3.178 -1.787 1.00 0.00 H new ATOM 0 HA ASN A 522 -2.723 2.688 1.122 1.00 0.00 H new ATOM 0 HB2 ASN A 522 -5.377 2.564 0.400 1.00 0.00 H new ATOM 0 HB3 ASN A 522 -4.600 3.895 1.235 1.00 0.00 H new ATOM 0 HD21 ASN A 522 -5.641 4.235 -2.741 1.00 0.00 H new ATOM 0 HD22 ASN A 522 -5.590 2.662 -1.938 1.00 0.00 H new ATOM 340 N TYR A 523 -3.720 0.379 0.839 1.00 0.00 N ATOM 341 CA TYR A 523 -3.956 -1.040 0.701 1.00 0.00 C ATOM 342 C TYR A 523 -5.280 -1.372 1.358 1.00 0.00 C ATOM 343 O TYR A 523 -6.001 -0.477 1.796 1.00 0.00 O ATOM 344 CB TYR A 523 -2.842 -1.860 1.365 1.00 0.00 C ATOM 345 CG TYR A 523 -1.459 -1.629 0.802 1.00 0.00 C ATOM 346 CD1 TYR A 523 -0.656 -0.602 1.278 1.00 0.00 C ATOM 347 CD2 TYR A 523 -0.946 -2.456 -0.189 1.00 0.00 C ATOM 348 CE1 TYR A 523 0.617 -0.402 0.783 1.00 0.00 C ATOM 349 CE2 TYR A 523 0.326 -2.260 -0.693 1.00 0.00 C ATOM 350 CZ TYR A 523 1.104 -1.234 -0.202 1.00 0.00 C ATOM 351 OH TYR A 523 2.378 -1.043 -0.684 1.00 0.00 O ATOM 0 H TYR A 523 -3.779 0.716 1.800 1.00 0.00 H new ATOM 0 HA TYR A 523 -3.973 -1.292 -0.359 1.00 0.00 H new ATOM 0 HB2 TYR A 523 -2.828 -1.630 2.430 1.00 0.00 H new ATOM 0 HB3 TYR A 523 -3.085 -2.918 1.271 1.00 0.00 H new ATOM 0 HD1 TYR A 523 -1.034 0.052 2.050 1.00 0.00 H new ATOM 0 HD2 TYR A 523 -1.551 -3.265 -0.572 1.00 0.00 H new ATOM 0 HE1 TYR A 523 1.228 0.402 1.166 1.00 0.00 H new ATOM 0 HE2 TYR A 523 0.708 -2.908 -1.468 1.00 0.00 H new ATOM 0 HH TYR A 523 2.492 -1.548 -1.516 1.00 0.00 H new ATOM 361 N CYS A 524 -5.584 -2.643 1.474 1.00 0.00 N ATOM 362 CA CYS A 524 -6.809 -3.064 2.119 1.00 0.00 C ATOM 363 C CYS A 524 -6.477 -3.690 3.462 1.00 0.00 C ATOM 364 O CYS A 524 -7.091 -3.388 4.489 1.00 0.00 O ATOM 365 CB CYS A 524 -7.546 -4.061 1.226 1.00 0.00 C ATOM 366 SG CYS A 524 -6.592 -5.567 0.870 1.00 0.00 S ATOM 0 H CYS A 524 -5.000 -3.406 1.130 1.00 0.00 H new ATOM 0 HA CYS A 524 -7.457 -2.203 2.281 1.00 0.00 H new ATOM 0 HB2 CYS A 524 -8.484 -4.341 1.706 1.00 0.00 H new ATOM 0 HB3 CYS A 524 -7.802 -3.573 0.286 1.00 0.00 H new ATOM 0 HG CYS A 524 -6.706 -5.865 -0.390 1.00 0.00 H new ATOM 371 N SER A 525 -5.458 -4.525 3.442 1.00 0.00 N ATOM 372 CA SER A 525 -5.055 -5.276 4.607 1.00 0.00 C ATOM 373 C SER A 525 -3.538 -5.391 4.641 1.00 0.00 C ATOM 374 O SER A 525 -2.865 -5.011 3.676 1.00 0.00 O ATOM 375 CB SER A 525 -5.689 -6.670 4.578 1.00 0.00 C ATOM 376 OG SER A 525 -5.519 -7.342 5.814 1.00 0.00 O ATOM 0 H SER A 525 -4.887 -4.700 2.615 1.00 0.00 H new ATOM 0 HA SER A 525 -5.394 -4.757 5.504 1.00 0.00 H new ATOM 0 HB2 SER A 525 -6.752 -6.583 4.353 1.00 0.00 H new ATOM 0 HB3 SER A 525 -5.241 -7.259 3.778 1.00 0.00 H new ATOM 0 HG SER A 525 -5.936 -8.228 5.765 1.00 0.00 H new ATOM 382 N THR A 526 -3.006 -5.919 5.730 1.00 0.00 N ATOM 383 CA THR A 526 -1.570 -6.086 5.871 1.00 0.00 C ATOM 384 C THR A 526 -1.020 -7.039 4.807 1.00 0.00 C ATOM 385 O THR A 526 0.137 -6.926 4.398 1.00 0.00 O ATOM 386 CB THR A 526 -1.224 -6.634 7.265 1.00 0.00 C ATOM 387 OG1 THR A 526 -2.037 -5.982 8.252 1.00 0.00 O ATOM 388 CG2 THR A 526 0.249 -6.410 7.587 1.00 0.00 C ATOM 0 H THR A 526 -3.549 -6.240 6.532 1.00 0.00 H new ATOM 0 HA THR A 526 -1.111 -5.106 5.741 1.00 0.00 H new ATOM 0 HB THR A 526 -1.420 -7.706 7.274 1.00 0.00 H new ATOM 0 HG1 THR A 526 -1.817 -6.333 9.140 1.00 0.00 H new ATOM 0 HG21 THR A 526 0.469 -6.806 8.578 1.00 0.00 H new ATOM 0 HG22 THR A 526 0.865 -6.921 6.847 1.00 0.00 H new ATOM 0 HG23 THR A 526 0.468 -5.342 7.566 1.00 0.00 H new ATOM 396 N PHE A 527 -1.863 -7.966 4.348 1.00 0.00 N ATOM 397 CA PHE A 527 -1.436 -8.968 3.380 1.00 0.00 C ATOM 398 C PHE A 527 -0.949 -8.322 2.084 1.00 0.00 C ATOM 399 O PHE A 527 0.156 -8.613 1.630 1.00 0.00 O ATOM 400 CB PHE A 527 -2.583 -9.939 3.073 1.00 0.00 C ATOM 401 CG PHE A 527 -2.225 -10.977 2.045 1.00 0.00 C ATOM 402 CD1 PHE A 527 -2.321 -10.689 0.692 1.00 0.00 C ATOM 403 CD2 PHE A 527 -1.774 -12.227 2.429 1.00 0.00 C ATOM 404 CE1 PHE A 527 -1.975 -11.625 -0.257 1.00 0.00 C ATOM 405 CE2 PHE A 527 -1.430 -13.173 1.483 1.00 0.00 C ATOM 406 CZ PHE A 527 -1.528 -12.870 0.138 1.00 0.00 C ATOM 0 H PHE A 527 -2.840 -8.041 4.632 1.00 0.00 H new ATOM 0 HA PHE A 527 -0.605 -9.517 3.822 1.00 0.00 H new ATOM 0 HB2 PHE A 527 -2.883 -10.438 3.994 1.00 0.00 H new ATOM 0 HB3 PHE A 527 -3.445 -9.372 2.722 1.00 0.00 H new ATOM 0 HD1 PHE A 527 -2.672 -9.717 0.378 1.00 0.00 H new ATOM 0 HD2 PHE A 527 -1.690 -12.466 3.479 1.00 0.00 H new ATOM 0 HE1 PHE A 527 -2.053 -11.386 -1.307 1.00 0.00 H new ATOM 0 HE2 PHE A 527 -1.085 -14.148 1.794 1.00 0.00 H new ATOM 0 HZ PHE A 527 -1.255 -13.607 -0.603 1.00 0.00 H new ATOM 416 N CYS A 528 -1.749 -7.428 1.503 1.00 0.00 N ATOM 417 CA CYS A 528 -1.336 -6.754 0.276 1.00 0.00 C ATOM 418 C CYS A 528 -0.110 -5.882 0.542 1.00 0.00 C ATOM 419 O CYS A 528 0.770 -5.775 -0.305 1.00 0.00 O ATOM 420 CB CYS A 528 -2.456 -5.903 -0.329 1.00 0.00 C ATOM 421 SG CYS A 528 -3.800 -6.814 -1.179 1.00 0.00 S ATOM 0 H CYS A 528 -2.668 -7.159 1.854 1.00 0.00 H new ATOM 0 HA CYS A 528 -1.088 -7.530 -0.448 1.00 0.00 H new ATOM 0 HB2 CYS A 528 -2.899 -5.304 0.467 1.00 0.00 H new ATOM 0 HB3 CYS A 528 -2.011 -5.208 -1.041 1.00 0.00 H new ATOM 0 HG CYS A 528 -4.922 -6.617 -0.552 1.00 0.00 H new ATOM 426 N GLN A 529 -0.054 -5.278 1.729 1.00 0.00 N ATOM 427 CA GLN A 529 1.074 -4.424 2.106 1.00 0.00 C ATOM 428 C GLN A 529 2.380 -5.216 2.059 1.00 0.00 C ATOM 429 O GLN A 529 3.372 -4.764 1.491 1.00 0.00 O ATOM 430 CB GLN A 529 0.855 -3.844 3.516 1.00 0.00 C ATOM 431 CG GLN A 529 2.137 -3.441 4.234 1.00 0.00 C ATOM 432 CD GLN A 529 2.547 -2.013 3.950 1.00 0.00 C ATOM 433 OE1 GLN A 529 2.164 -1.101 4.675 1.00 0.00 O ATOM 434 NE2 GLN A 529 3.323 -1.806 2.898 1.00 0.00 N ATOM 0 H GLN A 529 -0.775 -5.364 2.445 1.00 0.00 H new ATOM 0 HA GLN A 529 1.140 -3.601 1.394 1.00 0.00 H new ATOM 0 HB2 GLN A 529 0.205 -2.972 3.441 1.00 0.00 H new ATOM 0 HB3 GLN A 529 0.329 -4.582 4.122 1.00 0.00 H new ATOM 0 HG2 GLN A 529 2.001 -3.568 5.308 1.00 0.00 H new ATOM 0 HG3 GLN A 529 2.942 -4.111 3.933 1.00 0.00 H new ATOM 0 HE21 GLN A 529 3.620 -2.593 2.320 1.00 0.00 H new ATOM 0 HE22 GLN A 529 3.625 -0.860 2.665 1.00 0.00 H new ATOM 443 N ARG A 530 2.371 -6.396 2.673 1.00 0.00 N ATOM 444 CA ARG A 530 3.555 -7.246 2.715 1.00 0.00 C ATOM 445 C ARG A 530 3.816 -7.882 1.344 1.00 0.00 C ATOM 446 O ARG A 530 4.960 -8.131 0.963 1.00 0.00 O ATOM 447 CB ARG A 530 3.398 -8.320 3.788 1.00 0.00 C ATOM 448 CG ARG A 530 4.672 -9.089 4.086 1.00 0.00 C ATOM 449 CD ARG A 530 4.380 -10.339 4.897 1.00 0.00 C ATOM 450 NE ARG A 530 3.712 -11.360 4.090 1.00 0.00 N ATOM 451 CZ ARG A 530 2.839 -12.248 4.561 1.00 0.00 C ATOM 452 NH1 ARG A 530 2.457 -12.220 5.833 1.00 0.00 N ATOM 453 NH2 ARG A 530 2.335 -13.158 3.744 1.00 0.00 N ATOM 0 H ARG A 530 1.556 -6.785 3.148 1.00 0.00 H new ATOM 0 HA ARG A 530 4.416 -6.627 2.969 1.00 0.00 H new ATOM 0 HB2 ARG A 530 3.046 -7.852 4.707 1.00 0.00 H new ATOM 0 HB3 ARG A 530 2.627 -9.023 3.473 1.00 0.00 H new ATOM 0 HG2 ARG A 530 5.161 -9.364 3.152 1.00 0.00 H new ATOM 0 HG3 ARG A 530 5.366 -8.451 4.633 1.00 0.00 H new ATOM 0 HD2 ARG A 530 5.312 -10.741 5.295 1.00 0.00 H new ATOM 0 HD3 ARG A 530 3.753 -10.081 5.751 1.00 0.00 H new ATOM 0 HE ARG A 530 3.931 -11.394 3.094 1.00 0.00 H new ATOM 0 HH11 ARG A 530 2.833 -11.512 6.463 1.00 0.00 H new ATOM 0 HH12 ARG A 530 1.787 -12.907 6.180 1.00 0.00 H new ATOM 0 HH21 ARG A 530 2.616 -13.175 2.764 1.00 0.00 H new ATOM 0 HH22 ARG A 530 1.665 -13.843 4.094 1.00 0.00 H new ATOM 467 N LYS A 531 2.741 -8.142 0.613 1.00 0.00 N ATOM 468 CA LYS A 531 2.827 -8.768 -0.703 1.00 0.00 C ATOM 469 C LYS A 531 3.437 -7.808 -1.726 1.00 0.00 C ATOM 470 O LYS A 531 4.293 -8.184 -2.529 1.00 0.00 O ATOM 471 CB LYS A 531 1.422 -9.173 -1.152 1.00 0.00 C ATOM 472 CG LYS A 531 1.367 -9.793 -2.529 1.00 0.00 C ATOM 473 CD LYS A 531 -0.001 -9.607 -3.151 1.00 0.00 C ATOM 474 CE LYS A 531 -0.006 -10.006 -4.616 1.00 0.00 C ATOM 475 NZ LYS A 531 0.791 -9.065 -5.448 1.00 0.00 N ATOM 0 H LYS A 531 1.789 -7.927 0.911 1.00 0.00 H new ATOM 0 HA LYS A 531 3.469 -9.646 -0.636 1.00 0.00 H new ATOM 0 HB2 LYS A 531 1.012 -9.880 -0.431 1.00 0.00 H new ATOM 0 HB3 LYS A 531 0.780 -8.293 -1.136 1.00 0.00 H new ATOM 0 HG2 LYS A 531 2.126 -9.340 -3.167 1.00 0.00 H new ATOM 0 HG3 LYS A 531 1.600 -10.856 -2.463 1.00 0.00 H new ATOM 0 HD2 LYS A 531 -0.733 -10.205 -2.608 1.00 0.00 H new ATOM 0 HD3 LYS A 531 -0.306 -8.565 -3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 531 0.397 -11.013 -4.720 1.00 0.00 H new ATOM 0 HE3 LYS A 531 -1.033 -10.034 -4.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 531 0.539 -9.188 -6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 531 0.588 -8.087 -5.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 531 1.804 -9.261 -5.320 1.00 0.00 H new ATOM 489 N ASP A 532 2.992 -6.565 -1.673 1.00 0.00 N ATOM 490 CA ASP A 532 3.486 -5.506 -2.546 1.00 0.00 C ATOM 491 C ASP A 532 4.841 -4.993 -2.071 1.00 0.00 C ATOM 492 O ASP A 532 5.555 -4.310 -2.801 1.00 0.00 O ATOM 493 CB ASP A 532 2.470 -4.365 -2.554 1.00 0.00 C ATOM 494 CG ASP A 532 2.842 -3.240 -3.502 1.00 0.00 C ATOM 495 OD1 ASP A 532 2.979 -3.505 -4.717 1.00 0.00 O ATOM 496 OD2 ASP A 532 2.999 -2.089 -3.041 1.00 0.00 O ATOM 0 H ASP A 532 2.272 -6.256 -1.019 1.00 0.00 H new ATOM 0 HA ASP A 532 3.614 -5.904 -3.553 1.00 0.00 H new ATOM 0 HB2 ASP A 532 1.493 -4.759 -2.834 1.00 0.00 H new ATOM 0 HB3 ASP A 532 2.375 -3.965 -1.545 1.00 0.00 H new ATOM 501 N TRP A 533 5.213 -5.401 -0.861 1.00 0.00 N ATOM 502 CA TRP A 533 6.417 -4.902 -0.202 1.00 0.00 C ATOM 503 C TRP A 533 7.678 -5.184 -1.009 1.00 0.00 C ATOM 504 O TRP A 533 8.653 -4.453 -0.921 1.00 0.00 O ATOM 505 CB TRP A 533 6.567 -5.520 1.191 1.00 0.00 C ATOM 506 CG TRP A 533 7.754 -4.982 1.928 1.00 0.00 C ATOM 507 CD1 TRP A 533 8.912 -5.645 2.212 1.00 0.00 C ATOM 508 CD2 TRP A 533 7.914 -3.653 2.440 1.00 0.00 C ATOM 509 NE1 TRP A 533 9.778 -4.813 2.874 1.00 0.00 N ATOM 510 CE2 TRP A 533 9.189 -3.586 3.025 1.00 0.00 C ATOM 511 CE3 TRP A 533 7.102 -2.514 2.463 1.00 0.00 C ATOM 512 CZ2 TRP A 533 9.676 -2.427 3.619 1.00 0.00 C ATOM 513 CZ3 TRP A 533 7.585 -1.364 3.056 1.00 0.00 C ATOM 514 CH2 TRP A 533 8.863 -1.327 3.627 1.00 0.00 C ATOM 0 H TRP A 533 4.691 -6.084 -0.311 1.00 0.00 H new ATOM 0 HA TRP A 533 6.299 -3.822 -0.119 1.00 0.00 H new ATOM 0 HB2 TRP A 533 5.664 -5.327 1.771 1.00 0.00 H new ATOM 0 HB3 TRP A 533 6.660 -6.602 1.098 1.00 0.00 H new ATOM 0 HD1 TRP A 533 9.117 -6.673 1.954 1.00 0.00 H new ATOM 0 HE1 TRP A 533 10.710 -5.067 3.201 1.00 0.00 H new ATOM 0 HE3 TRP A 533 6.115 -2.534 2.025 1.00 0.00 H new ATOM 0 HZ2 TRP A 533 10.662 -2.396 4.059 1.00 0.00 H new ATOM 0 HZ3 TRP A 533 6.967 -0.479 3.080 1.00 0.00 H new ATOM 0 HH2 TRP A 533 9.213 -0.413 4.082 1.00 0.00 H new ATOM 525 N LYS A 534 7.652 -6.230 -1.809 1.00 0.00 N ATOM 526 CA LYS A 534 8.845 -6.644 -2.535 1.00 0.00 C ATOM 527 C LYS A 534 9.195 -5.631 -3.616 1.00 0.00 C ATOM 528 O LYS A 534 10.367 -5.448 -3.948 1.00 0.00 O ATOM 529 CB LYS A 534 8.678 -8.052 -3.105 1.00 0.00 C ATOM 530 CG LYS A 534 8.298 -9.076 -2.048 1.00 0.00 C ATOM 531 CD LYS A 534 8.535 -10.493 -2.526 1.00 0.00 C ATOM 532 CE LYS A 534 8.116 -11.508 -1.472 1.00 0.00 C ATOM 533 NZ LYS A 534 8.627 -12.868 -1.776 1.00 0.00 N ATOM 0 H LYS A 534 6.828 -6.808 -1.975 1.00 0.00 H new ATOM 0 HA LYS A 534 9.680 -6.678 -1.836 1.00 0.00 H new ATOM 0 HB2 LYS A 534 7.912 -8.036 -3.880 1.00 0.00 H new ATOM 0 HB3 LYS A 534 9.609 -8.358 -3.582 1.00 0.00 H new ATOM 0 HG2 LYS A 534 8.878 -8.896 -1.143 1.00 0.00 H new ATOM 0 HG3 LYS A 534 7.248 -8.953 -1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 534 7.976 -10.668 -3.445 1.00 0.00 H new ATOM 0 HD3 LYS A 534 9.590 -10.627 -2.764 1.00 0.00 H new ATOM 0 HE2 LYS A 534 8.486 -11.191 -0.497 1.00 0.00 H new ATOM 0 HE3 LYS A 534 7.028 -11.535 -1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 534 8.319 -13.528 -1.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 534 8.254 -13.182 -2.695 1.00 0.00 H new ATOM 0 HZ3 LYS A 534 9.666 -12.848 -1.813 1.00 0.00 H new ATOM 547 N ASP A 535 8.190 -4.961 -4.155 1.00 0.00 N ATOM 548 CA ASP A 535 8.438 -3.840 -5.048 1.00 0.00 C ATOM 549 C ASP A 535 8.423 -2.546 -4.259 1.00 0.00 C ATOM 550 O ASP A 535 9.191 -1.629 -4.491 1.00 0.00 O ATOM 551 CB ASP A 535 7.378 -3.763 -6.138 1.00 0.00 C ATOM 552 CG ASP A 535 7.982 -3.564 -7.511 1.00 0.00 C ATOM 553 OD1 ASP A 535 8.349 -2.419 -7.848 1.00 0.00 O ATOM 554 OD2 ASP A 535 8.096 -4.551 -8.261 1.00 0.00 O ATOM 0 H ASP A 535 7.205 -5.170 -3.993 1.00 0.00 H new ATOM 0 HA ASP A 535 9.412 -3.989 -5.513 1.00 0.00 H new ATOM 0 HB2 ASP A 535 6.787 -4.679 -6.133 1.00 0.00 H new ATOM 0 HB3 ASP A 535 6.695 -2.941 -5.921 1.00 0.00 H new ATOM 559 N HIS A 536 7.535 -2.498 -3.304 1.00 0.00 N ATOM 560 CA HIS A 536 7.287 -1.295 -2.551 1.00 0.00 C ATOM 561 C HIS A 536 8.499 -0.902 -1.717 1.00 0.00 C ATOM 562 O HIS A 536 8.754 0.273 -1.530 1.00 0.00 O ATOM 563 CB HIS A 536 6.069 -1.495 -1.651 1.00 0.00 C ATOM 564 CG HIS A 536 5.520 -0.229 -1.088 1.00 0.00 C ATOM 565 ND1 HIS A 536 4.964 0.766 -1.863 1.00 0.00 N ATOM 566 CD2 HIS A 536 5.422 0.190 0.199 1.00 0.00 C ATOM 567 CE1 HIS A 536 4.556 1.741 -1.042 1.00 0.00 C ATOM 568 NE2 HIS A 536 4.805 1.429 0.208 1.00 0.00 N ATOM 0 H HIS A 536 6.961 -3.293 -3.024 1.00 0.00 H new ATOM 0 HA HIS A 536 7.092 -0.485 -3.254 1.00 0.00 H new ATOM 0 HB2 HIS A 536 5.287 -1.997 -2.221 1.00 0.00 H new ATOM 0 HB3 HIS A 536 6.341 -2.158 -0.830 1.00 0.00 H new ATOM 0 HD2 HIS A 536 5.767 -0.351 1.068 1.00 0.00 H new ATOM 0 HE1 HIS A 536 4.086 2.659 -1.364 1.00 0.00 H new ATOM 0 HE2 HIS A 536 4.586 1.992 1.030 1.00 0.00 H new ATOM 576 N GLN A 537 9.253 -1.880 -1.235 1.00 0.00 N ATOM 577 CA GLN A 537 10.389 -1.592 -0.358 1.00 0.00 C ATOM 578 C GLN A 537 11.459 -0.747 -1.056 1.00 0.00 C ATOM 579 O GLN A 537 12.178 0.004 -0.399 1.00 0.00 O ATOM 580 CB GLN A 537 11.011 -2.881 0.184 1.00 0.00 C ATOM 581 CG GLN A 537 11.661 -3.754 -0.874 1.00 0.00 C ATOM 582 CD GLN A 537 12.198 -5.043 -0.292 1.00 0.00 C ATOM 583 OE1 GLN A 537 11.332 -6.030 -0.173 1.00 0.00 O flip ATOM 584 NE2 GLN A 537 13.368 -5.138 0.080 1.00 0.00 N flip ATOM 0 H GLN A 537 9.105 -2.870 -1.431 1.00 0.00 H new ATOM 0 HA GLN A 537 9.997 -1.011 0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 537 11.758 -2.622 0.934 1.00 0.00 H new ATOM 0 HB3 GLN A 537 10.238 -3.459 0.690 1.00 0.00 H new ATOM 0 HG2 GLN A 537 10.933 -3.983 -1.653 1.00 0.00 H new ATOM 0 HG3 GLN A 537 12.474 -3.204 -1.349 1.00 0.00 H new ATOM 0 HE21 GLN A 537 14.004 -4.349 -0.031 1.00 0.00 H new ATOM 0 HE22 GLN A 537 13.701 -6.006 0.500 1.00 0.00 H new ATOM 593 N HIS A 538 11.599 -0.882 -2.374 1.00 0.00 N ATOM 594 CA HIS A 538 12.566 -0.056 -3.090 1.00 0.00 C ATOM 595 C HIS A 538 11.976 1.309 -3.435 1.00 0.00 C ATOM 596 O HIS A 538 12.716 2.267 -3.656 1.00 0.00 O ATOM 597 CB HIS A 538 13.130 -0.759 -4.346 1.00 0.00 C ATOM 598 CG HIS A 538 12.223 -0.811 -5.543 1.00 0.00 C ATOM 599 ND1 HIS A 538 12.135 0.234 -6.430 1.00 0.00 N ATOM 600 CD2 HIS A 538 11.419 -1.811 -5.964 1.00 0.00 C ATOM 601 CE1 HIS A 538 11.282 -0.157 -7.363 1.00 0.00 C ATOM 602 NE2 HIS A 538 10.823 -1.390 -7.125 1.00 0.00 N ATOM 0 H HIS A 538 11.072 -1.536 -2.953 1.00 0.00 H new ATOM 0 HA HIS A 538 13.408 0.100 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 538 14.051 -0.254 -4.636 1.00 0.00 H new ATOM 0 HB3 HIS A 538 13.398 -1.780 -4.075 1.00 0.00 H new ATOM 0 HD2 HIS A 538 11.273 -2.764 -5.477 1.00 0.00 H new ATOM 0 HE1 HIS A 538 10.992 0.445 -8.212 1.00 0.00 H new ATOM 0 HE2 HIS A 538 10.160 -1.915 -7.695 1.00 0.00 H new ATOM 610 N ILE A 539 10.650 1.406 -3.490 1.00 0.00 N ATOM 611 CA ILE A 539 10.013 2.679 -3.811 1.00 0.00 C ATOM 612 C ILE A 539 9.732 3.488 -2.536 1.00 0.00 C ATOM 613 O ILE A 539 9.983 4.694 -2.487 1.00 0.00 O ATOM 614 CB ILE A 539 8.715 2.467 -4.659 1.00 0.00 C ATOM 615 CG1 ILE A 539 7.445 2.311 -3.815 1.00 0.00 C ATOM 616 CG2 ILE A 539 8.869 1.260 -5.563 1.00 0.00 C ATOM 617 CD1 ILE A 539 6.727 3.622 -3.549 1.00 0.00 C ATOM 0 H ILE A 539 10.006 0.633 -3.320 1.00 0.00 H new ATOM 0 HA ILE A 539 10.706 3.258 -4.422 1.00 0.00 H new ATOM 0 HB ILE A 539 8.593 3.375 -5.250 1.00 0.00 H new ATOM 0 HG12 ILE A 539 6.763 1.629 -4.323 1.00 0.00 H new ATOM 0 HG13 ILE A 539 7.706 1.850 -2.863 1.00 0.00 H new ATOM 0 HG21 ILE A 539 7.959 1.124 -6.147 1.00 0.00 H new ATOM 0 HG22 ILE A 539 9.712 1.415 -6.236 1.00 0.00 H new ATOM 0 HG23 ILE A 539 9.047 0.372 -4.957 1.00 0.00 H new ATOM 0 HD11 ILE A 539 5.838 3.434 -2.947 1.00 0.00 H new ATOM 0 HD12 ILE A 539 7.392 4.299 -3.013 1.00 0.00 H new ATOM 0 HD13 ILE A 539 6.434 4.075 -4.496 1.00 0.00 H new ATOM 629 N CYS A 540 9.180 2.815 -1.538 1.00 0.00 N ATOM 630 CA CYS A 540 8.847 3.434 -0.271 1.00 0.00 C ATOM 631 C CYS A 540 10.072 4.141 0.314 1.00 0.00 C ATOM 632 O CYS A 540 11.113 3.526 0.548 1.00 0.00 O ATOM 633 CB CYS A 540 8.370 2.339 0.689 1.00 0.00 C ATOM 634 SG CYS A 540 7.387 2.930 2.104 1.00 0.00 S ATOM 0 H CYS A 540 8.951 1.822 -1.587 1.00 0.00 H new ATOM 0 HA CYS A 540 8.062 4.176 -0.418 1.00 0.00 H new ATOM 0 HB2 CYS A 540 7.775 1.619 0.128 1.00 0.00 H new ATOM 0 HB3 CYS A 540 9.241 1.805 1.069 1.00 0.00 H new ATOM 0 HG CYS A 540 6.339 3.565 1.669 1.00 0.00 H new ATOM 639 N GLY A 541 9.938 5.435 0.529 1.00 0.00 N ATOM 640 CA GLY A 541 11.057 6.214 1.014 1.00 0.00 C ATOM 641 C GLY A 541 11.212 7.524 0.277 1.00 0.00 C ATOM 642 O GLY A 541 11.827 8.463 0.786 1.00 0.00 O ATOM 0 H GLY A 541 9.078 5.962 0.378 1.00 0.00 H new ATOM 0 HA2 GLY A 541 10.924 6.413 2.077 1.00 0.00 H new ATOM 0 HA3 GLY A 541 11.973 5.632 0.911 1.00 0.00 H new