USER MOD reduce.3.24.130724 H: found=0, std=0, add=424, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 421 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 23 TYR OH : rot 15:sc= -1.16 USER MOD Set 1.2: A 25 HIS : no HD1:sc= -2.11 K(o=-3.3,f=-7.2!) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= -2.69! USER MOD Single : A 7 SER OG : rot -10:sc= 1.7 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 10 GLN : amide:sc= -2.19 K(o=-2.2,f=-15!) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 THR OG1 : rot 160:sc= -0.387 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 ASN : amide:sc= -4.7! C(o=-4.7!,f=-7.4!) USER MOD Single : A 33 ASN : amide:sc= -0.43 K(o=-0.43,f=-1.9!) USER MOD Single : A 40 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -1.17 K(o=-1.2,f=0) USER MOD Single : A 57 CYS SG : rot 180:sc= 0.0614 USER MOD Single : A 58 THR OG1 : rot -74:sc= 0.78 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.178 -16.573 13.936 1.00 0.00 N ATOM 2 CA GLU A 1 13.267 -15.879 15.210 1.00 0.00 C ATOM 3 C GLU A 1 11.981 -15.094 15.478 1.00 0.00 C ATOM 4 O GLU A 1 11.254 -15.393 16.424 1.00 0.00 O ATOM 5 CB GLU A 1 14.489 -14.959 15.249 1.00 0.00 C ATOM 6 CG GLU A 1 15.039 -14.838 16.671 1.00 0.00 C ATOM 7 CD GLU A 1 14.931 -13.399 17.181 1.00 0.00 C ATOM 8 OE1 GLU A 1 13.801 -13.011 17.549 1.00 0.00 O ATOM 9 OE2 GLU A 1 15.980 -12.719 17.189 1.00 0.00 O ATOM 0 H1 GLU A 1 14.057 -17.102 13.767 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.375 -17.234 13.956 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.038 -15.881 13.173 1.00 0.00 H new ATOM 0 HA GLU A 1 13.387 -16.622 15.999 1.00 0.00 H new ATOM 0 HB2 GLU A 1 15.263 -15.349 14.588 1.00 0.00 H new ATOM 0 HB3 GLU A 1 14.217 -13.972 14.875 1.00 0.00 H new ATOM 0 HG2 GLU A 1 14.489 -15.505 17.335 1.00 0.00 H new ATOM 0 HG3 GLU A 1 16.081 -15.157 16.690 1.00 0.00 H new ATOM 16 N GLU A 2 11.740 -14.107 14.629 1.00 0.00 N ATOM 17 CA GLU A 2 10.555 -13.277 14.763 1.00 0.00 C ATOM 18 C GLU A 2 10.369 -12.412 13.515 1.00 0.00 C ATOM 19 O GLU A 2 11.011 -11.372 13.374 1.00 0.00 O ATOM 20 CB GLU A 2 10.630 -12.413 16.023 1.00 0.00 C ATOM 21 CG GLU A 2 9.407 -12.637 16.915 1.00 0.00 C ATOM 22 CD GLU A 2 9.351 -11.600 18.039 1.00 0.00 C ATOM 23 OE1 GLU A 2 10.437 -11.271 18.562 1.00 0.00 O ATOM 24 OE2 GLU A 2 8.223 -11.161 18.350 1.00 0.00 O ATOM 0 H GLU A 2 12.345 -13.863 13.845 1.00 0.00 H new ATOM 0 HA GLU A 2 9.688 -13.930 14.861 1.00 0.00 H new ATOM 0 HB2 GLU A 2 11.538 -12.651 16.578 1.00 0.00 H new ATOM 0 HB3 GLU A 2 10.693 -11.361 15.744 1.00 0.00 H new ATOM 0 HG2 GLU A 2 8.499 -12.578 16.315 1.00 0.00 H new ATOM 0 HG3 GLU A 2 9.442 -13.639 17.342 1.00 0.00 H new ATOM 31 N TYR A 3 9.487 -12.873 12.640 1.00 0.00 N ATOM 32 CA TYR A 3 9.209 -12.154 11.408 1.00 0.00 C ATOM 33 C TYR A 3 7.702 -12.048 11.164 1.00 0.00 C ATOM 34 O TYR A 3 7.070 -13.011 10.733 1.00 0.00 O ATOM 35 CB TYR A 3 9.838 -12.982 10.285 1.00 0.00 C ATOM 36 CG TYR A 3 9.210 -12.745 8.911 1.00 0.00 C ATOM 37 CD1 TYR A 3 9.172 -11.472 8.379 1.00 0.00 C ATOM 38 CD2 TYR A 3 8.681 -13.804 8.202 1.00 0.00 C ATOM 39 CE1 TYR A 3 8.581 -11.249 7.085 1.00 0.00 C ATOM 40 CE2 TYR A 3 8.089 -13.582 6.908 1.00 0.00 C ATOM 41 CZ TYR A 3 8.068 -12.315 6.414 1.00 0.00 C ATOM 42 OH TYR A 3 7.510 -12.104 5.191 1.00 0.00 O ATOM 0 H TYR A 3 8.956 -13.735 12.760 1.00 0.00 H new ATOM 0 HA TYR A 3 9.610 -11.141 11.456 1.00 0.00 H new ATOM 0 HB2 TYR A 3 10.902 -12.753 10.231 1.00 0.00 H new ATOM 0 HB3 TYR A 3 9.752 -14.039 10.535 1.00 0.00 H new ATOM 0 HD1 TYR A 3 9.586 -10.643 8.934 1.00 0.00 H new ATOM 0 HD2 TYR A 3 8.711 -14.800 8.618 1.00 0.00 H new ATOM 0 HE1 TYR A 3 8.546 -10.258 6.657 1.00 0.00 H new ATOM 0 HE2 TYR A 3 7.672 -14.402 6.343 1.00 0.00 H new ATOM 0 HH TYR A 3 7.186 -12.955 4.828 1.00 0.00 H new ATOM 52 N VAL A 4 7.171 -10.869 11.450 1.00 0.00 N ATOM 53 CA VAL A 4 5.750 -10.624 11.267 1.00 0.00 C ATOM 54 C VAL A 4 5.476 -9.124 11.391 1.00 0.00 C ATOM 55 O VAL A 4 4.575 -8.712 12.121 1.00 0.00 O ATOM 56 CB VAL A 4 4.943 -11.463 12.259 1.00 0.00 C ATOM 57 CG1 VAL A 4 5.249 -11.053 13.701 1.00 0.00 C ATOM 58 CG2 VAL A 4 3.444 -11.365 11.968 1.00 0.00 C ATOM 0 H VAL A 4 7.699 -10.073 11.807 1.00 0.00 H new ATOM 0 HA VAL A 4 5.434 -10.931 10.270 1.00 0.00 H new ATOM 0 HB VAL A 4 5.241 -12.504 12.136 1.00 0.00 H new ATOM 0 HG11 VAL A 4 4.662 -11.665 14.386 1.00 0.00 H new ATOM 0 HG12 VAL A 4 6.310 -11.198 13.903 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.993 -10.003 13.843 1.00 0.00 H new ATOM 0 HG21 VAL A 4 2.893 -11.971 12.688 1.00 0.00 H new ATOM 0 HG22 VAL A 4 3.125 -10.326 12.049 1.00 0.00 H new ATOM 0 HG23 VAL A 4 3.245 -11.728 10.960 1.00 0.00 H new ATOM 68 N GLY A 5 6.268 -8.348 10.666 1.00 0.00 N ATOM 69 CA GLY A 5 6.122 -6.902 10.686 1.00 0.00 C ATOM 70 C GLY A 5 5.007 -6.451 9.740 1.00 0.00 C ATOM 71 O GLY A 5 5.148 -6.541 8.521 1.00 0.00 O ATOM 0 H GLY A 5 7.013 -8.693 10.061 1.00 0.00 H new ATOM 0 HA2 GLY A 5 5.900 -6.569 11.700 1.00 0.00 H new ATOM 0 HA3 GLY A 5 7.062 -6.434 10.395 1.00 0.00 H new ATOM 75 N LEU A 6 3.923 -5.976 10.337 1.00 0.00 N ATOM 76 CA LEU A 6 2.785 -5.511 9.563 1.00 0.00 C ATOM 77 C LEU A 6 2.421 -4.092 10.002 1.00 0.00 C ATOM 78 O LEU A 6 2.779 -3.667 11.099 1.00 0.00 O ATOM 79 CB LEU A 6 1.625 -6.504 9.666 1.00 0.00 C ATOM 80 CG LEU A 6 1.155 -6.841 11.083 1.00 0.00 C ATOM 81 CD1 LEU A 6 -0.135 -6.092 11.425 1.00 0.00 C ATOM 82 CD2 LEU A 6 1.007 -8.352 11.266 1.00 0.00 C ATOM 0 H LEU A 6 3.809 -5.903 11.348 1.00 0.00 H new ATOM 0 HA LEU A 6 3.039 -5.462 8.504 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.778 -6.102 9.109 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.920 -7.430 9.173 1.00 0.00 H new ATOM 0 HG LEU A 6 1.918 -6.505 11.786 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -0.448 -6.349 12.437 1.00 0.00 H new ATOM 0 HD12 LEU A 6 0.040 -5.018 11.361 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -0.917 -6.375 10.721 1.00 0.00 H new ATOM 0 HD21 LEU A 6 0.672 -8.564 12.281 1.00 0.00 H new ATOM 0 HD22 LEU A 6 0.275 -8.735 10.555 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.968 -8.835 11.093 1.00 0.00 H new ATOM 94 N SER A 7 1.713 -3.398 9.123 1.00 0.00 N ATOM 95 CA SER A 7 1.296 -2.035 9.406 1.00 0.00 C ATOM 96 C SER A 7 2.522 -1.127 9.525 1.00 0.00 C ATOM 97 O SER A 7 3.197 -1.121 10.553 1.00 0.00 O ATOM 98 CB SER A 7 0.461 -1.969 10.687 1.00 0.00 C ATOM 99 OG SER A 7 1.277 -1.946 11.855 1.00 0.00 O ATOM 0 H SER A 7 1.417 -3.754 8.214 1.00 0.00 H new ATOM 0 HA SER A 7 0.674 -1.689 8.580 1.00 0.00 H new ATOM 0 HB2 SER A 7 -0.166 -1.078 10.665 1.00 0.00 H new ATOM 0 HB3 SER A 7 -0.208 -2.829 10.729 1.00 0.00 H new ATOM 0 HG SER A 7 2.207 -2.134 11.608 1.00 0.00 H new ATOM 105 N ALA A 8 2.772 -0.382 8.458 1.00 0.00 N ATOM 106 CA ALA A 8 3.905 0.528 8.430 1.00 0.00 C ATOM 107 C ALA A 8 5.156 -0.236 7.991 1.00 0.00 C ATOM 108 O ALA A 8 5.851 0.184 7.067 1.00 0.00 O ATOM 109 CB ALA A 8 4.071 1.179 9.804 1.00 0.00 C ATOM 0 H ALA A 8 2.210 -0.390 7.607 1.00 0.00 H new ATOM 0 HA ALA A 8 3.737 1.328 7.709 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.921 1.861 9.783 1.00 0.00 H new ATOM 0 HB2 ALA A 8 3.167 1.733 10.056 1.00 0.00 H new ATOM 0 HB3 ALA A 8 4.244 0.407 10.554 1.00 0.00 H new ATOM 115 N ASN A 9 5.405 -1.343 8.674 1.00 0.00 N ATOM 116 CA ASN A 9 6.560 -2.169 8.367 1.00 0.00 C ATOM 117 C ASN A 9 6.516 -2.571 6.891 1.00 0.00 C ATOM 118 O ASN A 9 7.439 -2.273 6.135 1.00 0.00 O ATOM 119 CB ASN A 9 6.561 -3.449 9.205 1.00 0.00 C ATOM 120 CG ASN A 9 7.562 -3.348 10.357 1.00 0.00 C ATOM 121 OD1 ASN A 9 8.764 -3.268 10.164 1.00 0.00 O ATOM 122 ND2 ASN A 9 7.002 -3.358 11.563 1.00 0.00 N ATOM 0 H ASN A 9 4.826 -1.688 9.440 1.00 0.00 H new ATOM 0 HA ASN A 9 7.457 -1.591 8.591 1.00 0.00 H new ATOM 0 HB2 ASN A 9 5.562 -3.629 9.601 1.00 0.00 H new ATOM 0 HB3 ASN A 9 6.812 -4.301 8.574 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.586 -3.296 12.397 1.00 0.00 H new ATOM 0 HD22 ASN A 9 5.988 -3.427 11.654 1.00 0.00 H new ATOM 129 N GLN A 10 5.433 -3.241 6.525 1.00 0.00 N ATOM 130 CA GLN A 10 5.256 -3.687 5.153 1.00 0.00 C ATOM 131 C GLN A 10 5.049 -2.486 4.228 1.00 0.00 C ATOM 132 O GLN A 10 5.298 -2.574 3.026 1.00 0.00 O ATOM 133 CB GLN A 10 4.091 -4.672 5.043 1.00 0.00 C ATOM 134 CG GLN A 10 2.785 -4.033 5.521 1.00 0.00 C ATOM 135 CD GLN A 10 1.845 -5.084 6.113 1.00 0.00 C ATOM 136 OE1 GLN A 10 1.329 -4.946 7.209 1.00 0.00 O ATOM 137 NE2 GLN A 10 1.652 -6.140 5.328 1.00 0.00 N ATOM 0 H GLN A 10 4.669 -3.486 7.155 1.00 0.00 H new ATOM 0 HA GLN A 10 6.160 -4.209 4.841 1.00 0.00 H new ATOM 0 HB2 GLN A 10 3.983 -4.999 4.009 1.00 0.00 H new ATOM 0 HB3 GLN A 10 4.304 -5.561 5.637 1.00 0.00 H new ATOM 0 HG2 GLN A 10 3.002 -3.271 6.270 1.00 0.00 H new ATOM 0 HG3 GLN A 10 2.295 -3.531 4.687 1.00 0.00 H new ATOM 0 HE21 GLN A 10 2.115 -6.193 4.421 1.00 0.00 H new ATOM 0 HE22 GLN A 10 1.041 -6.897 5.633 1.00 0.00 H new ATOM 146 N CYS A 11 4.596 -1.392 4.822 1.00 0.00 N ATOM 147 CA CYS A 11 4.352 -0.175 4.066 1.00 0.00 C ATOM 148 C CYS A 11 5.340 0.891 4.542 1.00 0.00 C ATOM 149 O CYS A 11 4.967 2.048 4.733 1.00 0.00 O ATOM 150 CB CYS A 11 2.901 0.291 4.197 1.00 0.00 C ATOM 151 SG CYS A 11 1.683 -1.050 4.454 1.00 0.00 S ATOM 0 H CYS A 11 4.391 -1.323 5.819 1.00 0.00 H new ATOM 0 HA CYS A 11 4.508 -0.365 3.004 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.833 0.989 5.031 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.629 0.842 3.297 1.00 0.00 H new ATOM 156 N ALA A 12 6.582 0.465 4.720 1.00 0.00 N ATOM 157 CA ALA A 12 7.627 1.369 5.170 1.00 0.00 C ATOM 158 C ALA A 12 8.637 1.577 4.040 1.00 0.00 C ATOM 159 O ALA A 12 9.844 1.491 4.259 1.00 0.00 O ATOM 160 CB ALA A 12 8.276 0.810 6.437 1.00 0.00 C ATOM 0 H ALA A 12 6.888 -0.495 4.561 1.00 0.00 H new ATOM 0 HA ALA A 12 7.209 2.344 5.422 1.00 0.00 H new ATOM 0 HB1 ALA A 12 9.060 1.488 6.774 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.522 0.710 7.218 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.709 -0.167 6.223 1.00 0.00 H new ATOM 166 N VAL A 13 8.106 1.846 2.856 1.00 0.00 N ATOM 167 CA VAL A 13 8.946 2.067 1.692 1.00 0.00 C ATOM 168 C VAL A 13 9.345 3.543 1.628 1.00 0.00 C ATOM 169 O VAL A 13 8.590 4.413 2.058 1.00 0.00 O ATOM 170 CB VAL A 13 8.227 1.587 0.429 1.00 0.00 C ATOM 171 CG1 VAL A 13 9.207 0.927 -0.543 1.00 0.00 C ATOM 172 CG2 VAL A 13 7.079 0.638 0.779 1.00 0.00 C ATOM 0 H VAL A 13 7.104 1.916 2.678 1.00 0.00 H new ATOM 0 HA VAL A 13 9.865 1.485 1.768 1.00 0.00 H new ATOM 0 HB VAL A 13 7.801 2.460 -0.066 1.00 0.00 H new ATOM 0 HG11 VAL A 13 8.670 0.595 -1.432 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.974 1.646 -0.830 1.00 0.00 H new ATOM 0 HG13 VAL A 13 9.676 0.069 -0.061 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.585 0.312 -0.136 1.00 0.00 H new ATOM 0 HG22 VAL A 13 7.473 -0.230 1.308 1.00 0.00 H new ATOM 0 HG23 VAL A 13 6.360 1.155 1.415 1.00 0.00 H new ATOM 182 N PRO A 14 10.563 3.785 1.074 1.00 0.00 N ATOM 183 CA PRO A 14 11.072 5.141 0.949 1.00 0.00 C ATOM 184 C PRO A 14 10.369 5.887 -0.186 1.00 0.00 C ATOM 185 O PRO A 14 10.676 7.048 -0.454 1.00 0.00 O ATOM 186 CB PRO A 14 12.566 4.980 0.718 1.00 0.00 C ATOM 187 CG PRO A 14 12.765 3.545 0.261 1.00 0.00 C ATOM 188 CD PRO A 14 11.485 2.780 0.554 1.00 0.00 C ATOM 0 HA PRO A 14 10.882 5.746 1.836 1.00 0.00 H new ATOM 0 HB2 PRO A 14 12.923 5.683 -0.035 1.00 0.00 H new ATOM 0 HB3 PRO A 14 13.126 5.180 1.631 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.994 3.512 -0.804 1.00 0.00 H new ATOM 0 HG3 PRO A 14 13.608 3.092 0.782 1.00 0.00 H new ATOM 0 HD2 PRO A 14 11.090 2.309 -0.346 1.00 0.00 H new ATOM 0 HD3 PRO A 14 11.656 1.986 1.281 1.00 0.00 H new ATOM 196 N ALA A 15 9.438 5.191 -0.822 1.00 0.00 N ATOM 197 CA ALA A 15 8.688 5.774 -1.922 1.00 0.00 C ATOM 198 C ALA A 15 9.461 5.567 -3.226 1.00 0.00 C ATOM 199 O ALA A 15 8.906 5.724 -4.313 1.00 0.00 O ATOM 200 CB ALA A 15 8.421 7.252 -1.631 1.00 0.00 C ATOM 0 H ALA A 15 9.186 4.229 -0.597 1.00 0.00 H new ATOM 0 HA ALA A 15 7.721 5.283 -2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 15 7.859 7.689 -2.456 1.00 0.00 H new ATOM 0 HB2 ALA A 15 7.845 7.343 -0.710 1.00 0.00 H new ATOM 0 HB3 ALA A 15 9.369 7.778 -1.519 1.00 0.00 H new ATOM 206 N LYS A 16 10.731 5.219 -3.076 1.00 0.00 N ATOM 207 CA LYS A 16 11.585 4.989 -4.228 1.00 0.00 C ATOM 208 C LYS A 16 11.628 3.491 -4.535 1.00 0.00 C ATOM 209 O LYS A 16 12.350 3.058 -5.432 1.00 0.00 O ATOM 210 CB LYS A 16 12.965 5.611 -4.004 1.00 0.00 C ATOM 211 CG LYS A 16 13.657 4.987 -2.791 1.00 0.00 C ATOM 212 CD LYS A 16 13.931 3.499 -3.020 1.00 0.00 C ATOM 213 CE LYS A 16 15.164 3.042 -2.239 1.00 0.00 C ATOM 214 NZ LYS A 16 15.288 1.567 -2.282 1.00 0.00 N ATOM 0 H LYS A 16 11.189 5.091 -2.174 1.00 0.00 H new ATOM 0 HA LYS A 16 11.177 5.483 -5.110 1.00 0.00 H new ATOM 0 HB2 LYS A 16 13.581 5.468 -4.892 1.00 0.00 H new ATOM 0 HB3 LYS A 16 12.864 6.686 -3.856 1.00 0.00 H new ATOM 0 HG2 LYS A 16 14.595 5.507 -2.596 1.00 0.00 H new ATOM 0 HG3 LYS A 16 13.032 5.113 -1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 16 13.064 2.914 -2.712 1.00 0.00 H new ATOM 0 HD3 LYS A 16 14.080 3.313 -4.084 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.059 3.500 -2.660 1.00 0.00 H new ATOM 0 HE3 LYS A 16 15.091 3.377 -1.204 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 16.130 1.274 -1.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 14.442 1.135 -1.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 15.379 1.255 -3.270 1.00 0.00 H new ATOM 228 N ASP A 17 10.847 2.740 -3.773 1.00 0.00 N ATOM 229 CA ASP A 17 10.786 1.300 -3.952 1.00 0.00 C ATOM 230 C ASP A 17 9.323 0.856 -3.996 1.00 0.00 C ATOM 231 O ASP A 17 9.012 -0.299 -3.710 1.00 0.00 O ATOM 232 CB ASP A 17 11.467 0.571 -2.791 1.00 0.00 C ATOM 233 CG ASP A 17 11.171 -0.928 -2.707 1.00 0.00 C ATOM 234 OD1 ASP A 17 11.119 -1.558 -3.785 1.00 0.00 O ATOM 235 OD2 ASP A 17 11.004 -1.409 -1.565 1.00 0.00 O ATOM 0 H ASP A 17 10.250 3.103 -3.029 1.00 0.00 H new ATOM 0 HA ASP A 17 11.298 1.055 -4.882 1.00 0.00 H new ATOM 0 HB2 ASP A 17 12.545 0.709 -2.877 1.00 0.00 H new ATOM 0 HB3 ASP A 17 11.159 1.040 -1.856 1.00 0.00 H new ATOM 240 N ARG A 18 8.463 1.798 -4.356 1.00 0.00 N ATOM 241 CA ARG A 18 7.040 1.519 -4.441 1.00 0.00 C ATOM 242 C ARG A 18 6.734 0.696 -5.694 1.00 0.00 C ATOM 243 O ARG A 18 7.142 1.061 -6.795 1.00 0.00 O ATOM 244 CB ARG A 18 6.226 2.814 -4.478 1.00 0.00 C ATOM 245 CG ARG A 18 6.733 3.811 -3.435 1.00 0.00 C ATOM 246 CD ARG A 18 6.108 3.537 -2.065 1.00 0.00 C ATOM 247 NE ARG A 18 5.715 4.812 -1.425 1.00 0.00 N ATOM 248 CZ ARG A 18 5.599 4.984 -0.101 1.00 0.00 C ATOM 249 NH1 ARG A 18 5.847 3.963 0.731 1.00 0.00 N ATOM 250 NH2 ARG A 18 5.237 6.176 0.391 1.00 0.00 N ATOM 0 H ARG A 18 8.725 2.755 -4.592 1.00 0.00 H new ATOM 0 HA ARG A 18 6.760 0.952 -3.553 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.288 3.258 -5.471 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.175 2.592 -4.293 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.819 3.747 -3.363 1.00 0.00 H new ATOM 0 HG3 ARG A 18 6.494 4.826 -3.751 1.00 0.00 H new ATOM 0 HD2 ARG A 18 5.236 2.892 -2.176 1.00 0.00 H new ATOM 0 HD3 ARG A 18 6.818 3.006 -1.431 1.00 0.00 H new ATOM 0 HE ARG A 18 5.520 5.610 -2.030 1.00 0.00 H new ATOM 0 HH11 ARG A 18 6.124 3.056 0.356 1.00 0.00 H new ATOM 0 HH12 ARG A 18 5.759 4.093 1.739 1.00 0.00 H new ATOM 0 HH21 ARG A 18 5.049 6.953 -0.242 1.00 0.00 H new ATOM 0 HH22 ARG A 18 5.149 6.306 1.399 1.00 0.00 H new ATOM 264 N VAL A 19 6.018 -0.399 -5.484 1.00 0.00 N ATOM 265 CA VAL A 19 5.653 -1.277 -6.583 1.00 0.00 C ATOM 266 C VAL A 19 4.388 -0.744 -7.257 1.00 0.00 C ATOM 267 O VAL A 19 3.976 -1.248 -8.301 1.00 0.00 O ATOM 268 CB VAL A 19 5.501 -2.713 -6.077 1.00 0.00 C ATOM 269 CG1 VAL A 19 5.238 -3.677 -7.236 1.00 0.00 C ATOM 270 CG2 VAL A 19 6.729 -3.144 -5.273 1.00 0.00 C ATOM 0 H VAL A 19 5.681 -0.698 -4.569 1.00 0.00 H new ATOM 0 HA VAL A 19 6.440 -1.294 -7.336 1.00 0.00 H new ATOM 0 HB VAL A 19 4.638 -2.745 -5.412 1.00 0.00 H new ATOM 0 HG11 VAL A 19 5.134 -4.691 -6.850 1.00 0.00 H new ATOM 0 HG12 VAL A 19 4.320 -3.388 -7.749 1.00 0.00 H new ATOM 0 HG13 VAL A 19 6.072 -3.640 -7.937 1.00 0.00 H new ATOM 0 HG21 VAL A 19 6.595 -4.168 -4.925 1.00 0.00 H new ATOM 0 HG22 VAL A 19 7.615 -3.088 -5.905 1.00 0.00 H new ATOM 0 HG23 VAL A 19 6.853 -2.483 -4.415 1.00 0.00 H new ATOM 280 N ASP A 20 3.806 0.270 -6.633 1.00 0.00 N ATOM 281 CA ASP A 20 2.595 0.877 -7.160 1.00 0.00 C ATOM 282 C ASP A 20 1.553 -0.213 -7.416 1.00 0.00 C ATOM 283 O ASP A 20 1.654 -0.957 -8.390 1.00 0.00 O ATOM 284 CB ASP A 20 2.869 1.591 -8.485 1.00 0.00 C ATOM 285 CG ASP A 20 1.712 2.441 -9.013 1.00 0.00 C ATOM 286 OD1 ASP A 20 0.597 2.281 -8.472 1.00 0.00 O ATOM 287 OD2 ASP A 20 1.968 3.232 -9.946 1.00 0.00 O ATOM 0 H ASP A 20 4.150 0.686 -5.768 1.00 0.00 H new ATOM 0 HA ASP A 20 2.234 1.600 -6.429 1.00 0.00 H new ATOM 0 HB2 ASP A 20 3.743 2.231 -8.362 1.00 0.00 H new ATOM 0 HB3 ASP A 20 3.124 0.844 -9.237 1.00 0.00 H new ATOM 292 N CYS A 21 0.574 -0.272 -6.525 1.00 0.00 N ATOM 293 CA CYS A 21 -0.486 -1.259 -6.642 1.00 0.00 C ATOM 294 C CYS A 21 -1.398 -0.848 -7.800 1.00 0.00 C ATOM 295 O CYS A 21 -2.250 -1.625 -8.229 1.00 0.00 O ATOM 296 CB CYS A 21 -1.262 -1.414 -5.332 1.00 0.00 C ATOM 297 SG CYS A 21 -1.561 -3.145 -4.818 1.00 0.00 S ATOM 0 H CYS A 21 0.493 0.348 -5.719 1.00 0.00 H new ATOM 0 HA CYS A 21 -0.054 -2.238 -6.850 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -0.715 -0.904 -4.539 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.222 -0.909 -5.433 1.00 0.00 H new ATOM 302 N GLY A 22 -1.188 0.371 -8.274 1.00 0.00 N ATOM 303 CA GLY A 22 -1.980 0.894 -9.374 1.00 0.00 C ATOM 304 C GLY A 22 -3.476 0.747 -9.090 1.00 0.00 C ATOM 305 O GLY A 22 -4.113 -0.190 -9.569 1.00 0.00 O ATOM 0 H GLY A 22 -0.480 1.012 -7.916 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -1.738 1.945 -9.534 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -1.727 0.365 -10.293 1.00 0.00 H new ATOM 309 N TYR A 23 -3.994 1.686 -8.312 1.00 0.00 N ATOM 310 CA TYR A 23 -5.403 1.673 -7.959 1.00 0.00 C ATOM 311 C TYR A 23 -5.951 3.096 -7.834 1.00 0.00 C ATOM 312 O TYR A 23 -5.234 4.007 -7.425 1.00 0.00 O ATOM 313 CB TYR A 23 -5.490 0.985 -6.595 1.00 0.00 C ATOM 314 CG TYR A 23 -6.706 0.071 -6.435 1.00 0.00 C ATOM 315 CD1 TYR A 23 -7.065 -0.785 -7.457 1.00 0.00 C ATOM 316 CD2 TYR A 23 -7.445 0.102 -5.270 1.00 0.00 C ATOM 317 CE1 TYR A 23 -8.210 -1.646 -7.306 1.00 0.00 C ATOM 318 CE2 TYR A 23 -8.590 -0.758 -5.119 1.00 0.00 C ATOM 319 CZ TYR A 23 -8.916 -1.589 -6.145 1.00 0.00 C ATOM 320 OH TYR A 23 -9.997 -2.402 -6.003 1.00 0.00 O ATOM 0 H TYR A 23 -3.463 2.461 -7.916 1.00 0.00 H new ATOM 0 HA TYR A 23 -5.985 1.160 -8.725 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -4.585 0.399 -6.437 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -5.516 1.747 -5.816 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -6.488 -0.809 -8.369 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -7.164 0.772 -4.471 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -8.501 -2.321 -8.097 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -9.176 -0.743 -4.212 1.00 0.00 H new ATOM 0 HH TYR A 23 -9.975 -3.099 -6.692 1.00 0.00 H new ATOM 330 N PRO A 24 -7.251 3.246 -8.205 1.00 0.00 N ATOM 331 CA PRO A 24 -7.903 4.543 -8.139 1.00 0.00 C ATOM 332 C PRO A 24 -8.236 4.916 -6.693 1.00 0.00 C ATOM 333 O PRO A 24 -7.442 5.571 -6.019 1.00 0.00 O ATOM 334 CB PRO A 24 -9.136 4.408 -9.017 1.00 0.00 C ATOM 335 CG PRO A 24 -9.380 2.915 -9.167 1.00 0.00 C ATOM 336 CD PRO A 24 -8.131 2.189 -8.695 1.00 0.00 C ATOM 0 HA PRO A 24 -7.265 5.353 -8.493 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -9.995 4.900 -8.562 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.977 4.877 -9.988 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.245 2.609 -8.579 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.597 2.666 -10.206 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.364 1.471 -7.909 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -7.666 1.632 -9.508 1.00 0.00 H new ATOM 344 N HIS A 25 -9.411 4.483 -6.259 1.00 0.00 N ATOM 345 CA HIS A 25 -9.858 4.764 -4.906 1.00 0.00 C ATOM 346 C HIS A 25 -8.832 4.230 -3.905 1.00 0.00 C ATOM 347 O HIS A 25 -8.957 3.105 -3.422 1.00 0.00 O ATOM 348 CB HIS A 25 -11.263 4.203 -4.671 1.00 0.00 C ATOM 349 CG HIS A 25 -11.424 2.759 -5.082 1.00 0.00 C ATOM 350 ND1 HIS A 25 -12.653 2.200 -5.388 1.00 0.00 N ATOM 351 CD2 HIS A 25 -10.501 1.767 -5.235 1.00 0.00 C ATOM 352 CE1 HIS A 25 -12.465 0.929 -5.709 1.00 0.00 C ATOM 353 NE2 HIS A 25 -11.131 0.662 -5.613 1.00 0.00 N ATOM 0 H HIS A 25 -10.067 3.940 -6.821 1.00 0.00 H new ATOM 0 HA HIS A 25 -9.930 5.842 -4.759 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -11.509 4.299 -3.613 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -11.982 4.809 -5.222 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -9.437 1.864 -5.076 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.234 0.227 -5.996 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -10.690 -0.239 -5.801 1.00 0.00 H new ATOM 362 N VAL A 26 -7.840 5.062 -3.622 1.00 0.00 N ATOM 363 CA VAL A 26 -6.793 4.687 -2.687 1.00 0.00 C ATOM 364 C VAL A 26 -6.847 5.612 -1.470 1.00 0.00 C ATOM 365 O VAL A 26 -6.688 6.825 -1.600 1.00 0.00 O ATOM 366 CB VAL A 26 -5.434 4.703 -3.390 1.00 0.00 C ATOM 367 CG1 VAL A 26 -5.374 3.643 -4.491 1.00 0.00 C ATOM 368 CG2 VAL A 26 -5.122 6.092 -3.949 1.00 0.00 C ATOM 0 H VAL A 26 -7.739 5.994 -4.024 1.00 0.00 H new ATOM 0 HA VAL A 26 -6.947 3.669 -2.329 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.671 4.461 -2.650 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.398 3.676 -4.975 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -5.530 2.656 -4.055 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -6.151 3.841 -5.229 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.151 6.075 -4.443 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.890 6.376 -4.668 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.102 6.816 -3.134 1.00 0.00 H new ATOM 378 N THR A 27 -7.072 5.005 -0.314 1.00 0.00 N ATOM 379 CA THR A 27 -7.150 5.759 0.925 1.00 0.00 C ATOM 380 C THR A 27 -6.409 5.024 2.044 1.00 0.00 C ATOM 381 O THR A 27 -5.969 3.890 1.861 1.00 0.00 O ATOM 382 CB THR A 27 -8.627 6.008 1.236 1.00 0.00 C ATOM 383 OG1 THR A 27 -9.034 4.842 1.946 1.00 0.00 O ATOM 384 CG2 THR A 27 -9.499 6.002 -0.021 1.00 0.00 C ATOM 0 H THR A 27 -7.203 3.999 -0.210 1.00 0.00 H new ATOM 0 HA THR A 27 -6.656 6.726 0.831 1.00 0.00 H new ATOM 0 HB THR A 27 -8.734 6.965 1.747 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.848 5.037 2.456 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.538 6.183 0.256 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.163 6.785 -0.701 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.419 5.034 -0.515 1.00 0.00 H new ATOM 392 N PRO A 28 -6.292 5.717 3.208 1.00 0.00 N ATOM 393 CA PRO A 28 -5.612 5.142 4.357 1.00 0.00 C ATOM 394 C PRO A 28 -6.483 4.083 5.035 1.00 0.00 C ATOM 395 O PRO A 28 -6.477 3.961 6.259 1.00 0.00 O ATOM 396 CB PRO A 28 -5.300 6.324 5.261 1.00 0.00 C ATOM 397 CG PRO A 28 -6.221 7.447 4.812 1.00 0.00 C ATOM 398 CD PRO A 28 -6.801 7.062 3.461 1.00 0.00 C ATOM 0 HA PRO A 28 -4.698 4.614 4.085 1.00 0.00 H new ATOM 0 HB2 PRO A 28 -5.473 6.072 6.307 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -4.254 6.618 5.173 1.00 0.00 H new ATOM 0 HG2 PRO A 28 -7.018 7.601 5.540 1.00 0.00 H new ATOM 0 HG3 PRO A 28 -5.671 8.385 4.738 1.00 0.00 H new ATOM 0 HD2 PRO A 28 -7.891 7.076 3.480 1.00 0.00 H new ATOM 0 HD3 PRO A 28 -6.487 7.757 2.683 1.00 0.00 H new ATOM 406 N LYS A 29 -7.210 3.344 4.211 1.00 0.00 N ATOM 407 CA LYS A 29 -8.085 2.299 4.716 1.00 0.00 C ATOM 408 C LYS A 29 -8.684 1.528 3.538 1.00 0.00 C ATOM 409 O LYS A 29 -8.832 0.308 3.602 1.00 0.00 O ATOM 410 CB LYS A 29 -9.133 2.889 5.662 1.00 0.00 C ATOM 411 CG LYS A 29 -9.593 1.849 6.686 1.00 0.00 C ATOM 412 CD LYS A 29 -11.090 1.565 6.544 1.00 0.00 C ATOM 413 CE LYS A 29 -11.753 1.420 7.915 1.00 0.00 C ATOM 414 NZ LYS A 29 -13.163 1.867 7.858 1.00 0.00 N ATOM 0 H LYS A 29 -7.211 3.448 3.196 1.00 0.00 H new ATOM 0 HA LYS A 29 -7.519 1.583 5.311 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -8.716 3.754 6.178 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -9.989 3.243 5.087 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -9.030 0.926 6.550 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -9.381 2.207 7.694 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.566 2.374 5.990 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -11.237 0.652 5.966 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.708 0.380 8.239 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -11.208 2.008 8.653 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -13.599 1.762 8.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.199 2.865 7.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -13.683 1.288 7.168 1.00 0.00 H new ATOM 428 N GLU A 30 -9.011 2.270 2.491 1.00 0.00 N ATOM 429 CA GLU A 30 -9.591 1.671 1.301 1.00 0.00 C ATOM 430 C GLU A 30 -8.499 1.017 0.451 1.00 0.00 C ATOM 431 O GLU A 30 -8.723 -0.031 -0.153 1.00 0.00 O ATOM 432 CB GLU A 30 -10.370 2.708 0.489 1.00 0.00 C ATOM 433 CG GLU A 30 -11.656 2.104 -0.080 1.00 0.00 C ATOM 434 CD GLU A 30 -12.808 3.110 -0.017 1.00 0.00 C ATOM 435 OE1 GLU A 30 -12.725 4.115 -0.755 1.00 0.00 O ATOM 436 OE2 GLU A 30 -13.746 2.850 0.767 1.00 0.00 O ATOM 0 H GLU A 30 -8.885 3.281 2.442 1.00 0.00 H new ATOM 0 HA GLU A 30 -10.294 0.899 1.612 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -10.613 3.562 1.121 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -9.748 3.081 -0.325 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -11.492 1.797 -1.113 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -11.920 1.207 0.481 1.00 0.00 H new ATOM 443 N CYS A 31 -7.343 1.663 0.431 1.00 0.00 N ATOM 444 CA CYS A 31 -6.216 1.158 -0.336 1.00 0.00 C ATOM 445 C CYS A 31 -5.598 -0.012 0.434 1.00 0.00 C ATOM 446 O CYS A 31 -5.007 -0.909 -0.164 1.00 0.00 O ATOM 447 CB CYS A 31 -5.191 2.255 -0.626 1.00 0.00 C ATOM 448 SG CYS A 31 -3.485 1.657 -0.906 1.00 0.00 S ATOM 0 H CYS A 31 -7.162 2.532 0.934 1.00 0.00 H new ATOM 0 HA CYS A 31 -6.562 0.810 -1.309 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -5.515 2.812 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -5.183 2.955 0.209 1.00 0.00 H new ATOM 453 N ASN A 32 -5.757 0.037 1.748 1.00 0.00 N ATOM 454 CA ASN A 32 -5.221 -1.007 2.606 1.00 0.00 C ATOM 455 C ASN A 32 -6.313 -2.043 2.882 1.00 0.00 C ATOM 456 O ASN A 32 -6.094 -2.996 3.628 1.00 0.00 O ATOM 457 CB ASN A 32 -4.762 -0.435 3.948 1.00 0.00 C ATOM 458 CG ASN A 32 -5.811 -0.675 5.035 1.00 0.00 C ATOM 459 OD1 ASN A 32 -7.002 -0.500 4.834 1.00 0.00 O ATOM 460 ND2 ASN A 32 -5.306 -1.086 6.195 1.00 0.00 N ATOM 0 H ASN A 32 -6.249 0.783 2.240 1.00 0.00 H new ATOM 0 HA ASN A 32 -4.370 -1.459 2.097 1.00 0.00 H new ATOM 0 HB2 ASN A 32 -3.819 -0.896 4.240 1.00 0.00 H new ATOM 0 HB3 ASN A 32 -4.576 0.634 3.847 1.00 0.00 H new ATOM 0 HD21 ASN A 32 -5.926 -1.275 6.983 1.00 0.00 H new ATOM 0 HD22 ASN A 32 -4.299 -1.213 6.297 1.00 0.00 H new ATOM 467 N ASN A 33 -7.464 -1.822 2.265 1.00 0.00 N ATOM 468 CA ASN A 33 -8.590 -2.725 2.435 1.00 0.00 C ATOM 469 C ASN A 33 -8.670 -3.666 1.231 1.00 0.00 C ATOM 470 O ASN A 33 -8.871 -4.869 1.391 1.00 0.00 O ATOM 471 CB ASN A 33 -9.908 -1.952 2.520 1.00 0.00 C ATOM 472 CG ASN A 33 -11.103 -2.879 2.291 1.00 0.00 C ATOM 473 OD1 ASN A 33 -11.413 -3.271 1.178 1.00 0.00 O ATOM 474 ND2 ASN A 33 -11.755 -3.207 3.403 1.00 0.00 N ATOM 0 H ASN A 33 -7.642 -1.031 1.646 1.00 0.00 H new ATOM 0 HA ASN A 33 -8.439 -3.282 3.359 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -9.993 -1.478 3.498 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.914 -1.154 1.777 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -12.567 -3.822 3.355 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -11.442 -2.844 4.303 1.00 0.00 H new ATOM 481 N ARG A 34 -8.509 -3.082 0.053 1.00 0.00 N ATOM 482 CA ARG A 34 -8.561 -3.853 -1.178 1.00 0.00 C ATOM 483 C ARG A 34 -7.545 -4.996 -1.131 1.00 0.00 C ATOM 484 O ARG A 34 -7.798 -6.079 -1.657 1.00 0.00 O ATOM 485 CB ARG A 34 -8.270 -2.971 -2.393 1.00 0.00 C ATOM 486 CG ARG A 34 -9.021 -3.473 -3.628 1.00 0.00 C ATOM 487 CD ARG A 34 -9.037 -5.003 -3.675 1.00 0.00 C ATOM 488 NE ARG A 34 -9.749 -5.464 -4.888 1.00 0.00 N ATOM 489 CZ ARG A 34 -10.040 -6.746 -5.146 1.00 0.00 C ATOM 490 NH1 ARG A 34 -9.681 -7.702 -4.279 1.00 0.00 N ATOM 491 NH2 ARG A 34 -10.689 -7.072 -6.272 1.00 0.00 N ATOM 0 H ARG A 34 -8.342 -2.084 -0.076 1.00 0.00 H new ATOM 0 HA ARG A 34 -9.568 -4.260 -1.272 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -8.562 -1.943 -2.179 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -7.199 -2.963 -2.593 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -10.043 -3.095 -3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -8.548 -3.083 -4.529 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -8.016 -5.386 -3.675 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.526 -5.397 -2.784 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.036 -4.762 -5.570 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -9.186 -7.454 -3.422 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -9.903 -8.678 -4.475 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -10.961 -6.344 -6.933 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -10.911 -8.048 -6.469 1.00 0.00 H new ATOM 505 N GLY A 35 -6.416 -4.716 -0.495 1.00 0.00 N ATOM 506 CA GLY A 35 -5.361 -5.708 -0.373 1.00 0.00 C ATOM 507 C GLY A 35 -4.024 -5.149 -0.865 1.00 0.00 C ATOM 508 O GLY A 35 -3.532 -5.545 -1.920 1.00 0.00 O ATOM 0 H GLY A 35 -6.209 -3.817 -0.059 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.268 -6.020 0.667 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -5.623 -6.595 -0.949 1.00 0.00 H new ATOM 512 N CYS A 36 -3.474 -4.238 -0.076 1.00 0.00 N ATOM 513 CA CYS A 36 -2.203 -3.621 -0.418 1.00 0.00 C ATOM 514 C CYS A 36 -1.834 -2.635 0.693 1.00 0.00 C ATOM 515 O CYS A 36 -2.308 -2.759 1.821 1.00 0.00 O ATOM 516 CB CYS A 36 -2.254 -2.943 -1.788 1.00 0.00 C ATOM 517 SG CYS A 36 -0.978 -3.508 -2.972 1.00 0.00 S ATOM 0 H CYS A 36 -3.885 -3.912 0.799 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.432 -4.388 -0.494 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.237 -3.114 -2.226 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -2.150 -1.867 -1.649 1.00 0.00 H new ATOM 522 N CYS A 37 -0.990 -1.679 0.335 1.00 0.00 N ATOM 523 CA CYS A 37 -0.551 -0.672 1.287 1.00 0.00 C ATOM 524 C CYS A 37 -0.900 0.707 0.723 1.00 0.00 C ATOM 525 O CYS A 37 -0.888 0.907 -0.490 1.00 0.00 O ATOM 526 CB CYS A 37 0.941 -0.801 1.598 1.00 0.00 C ATOM 527 SG CYS A 37 1.364 -2.108 2.807 1.00 0.00 S ATOM 0 H CYS A 37 -0.598 -1.580 -0.601 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.067 -0.816 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.475 -0.999 0.669 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.303 0.155 1.977 1.00 0.00 H new ATOM 532 N PHE A 38 -1.204 1.622 1.632 1.00 0.00 N ATOM 533 CA PHE A 38 -1.556 2.977 1.241 1.00 0.00 C ATOM 534 C PHE A 38 -0.518 3.981 1.747 1.00 0.00 C ATOM 535 O PHE A 38 0.394 3.616 2.488 1.00 0.00 O ATOM 536 CB PHE A 38 -2.908 3.291 1.884 1.00 0.00 C ATOM 537 CG PHE A 38 -3.351 4.746 1.723 1.00 0.00 C ATOM 538 CD1 PHE A 38 -3.931 5.156 0.563 1.00 0.00 C ATOM 539 CD2 PHE A 38 -3.164 5.631 2.739 1.00 0.00 C ATOM 540 CE1 PHE A 38 -4.342 6.507 0.413 1.00 0.00 C ATOM 541 CE2 PHE A 38 -3.575 6.982 2.589 1.00 0.00 C ATOM 542 CZ PHE A 38 -4.155 7.391 1.429 1.00 0.00 C ATOM 0 H PHE A 38 -1.214 1.452 2.638 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.595 3.052 0.154 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.666 2.641 1.447 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -2.857 3.053 2.946 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -4.079 4.454 -0.244 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -2.703 5.306 3.660 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -4.803 6.832 -0.508 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -3.427 7.684 3.396 1.00 0.00 H new ATOM 0 HZ PHE A 38 -4.467 8.419 1.315 1.00 0.00 H new ATOM 552 N ASP A 39 -0.692 5.225 1.327 1.00 0.00 N ATOM 553 CA ASP A 39 0.218 6.284 1.729 1.00 0.00 C ATOM 554 C ASP A 39 -0.222 7.600 1.084 1.00 0.00 C ATOM 555 O ASP A 39 -0.688 7.612 -0.054 1.00 0.00 O ATOM 556 CB ASP A 39 1.647 5.987 1.269 1.00 0.00 C ATOM 557 CG ASP A 39 2.617 7.166 1.368 1.00 0.00 C ATOM 558 OD1 ASP A 39 2.615 7.983 0.423 1.00 0.00 O ATOM 559 OD2 ASP A 39 3.338 7.223 2.387 1.00 0.00 O ATOM 0 H ASP A 39 -1.449 5.524 0.713 1.00 0.00 H new ATOM 0 HA ASP A 39 0.196 6.352 2.817 1.00 0.00 H new ATOM 0 HB2 ASP A 39 2.040 5.162 1.863 1.00 0.00 H new ATOM 0 HB3 ASP A 39 1.616 5.647 0.234 1.00 0.00 H new ATOM 564 N SER A 40 -0.057 8.676 1.839 1.00 0.00 N ATOM 565 CA SER A 40 -0.431 9.995 1.355 1.00 0.00 C ATOM 566 C SER A 40 0.662 11.008 1.700 1.00 0.00 C ATOM 567 O SER A 40 0.419 12.214 1.695 1.00 0.00 O ATOM 568 CB SER A 40 -1.772 10.438 1.944 1.00 0.00 C ATOM 569 OG SER A 40 -1.705 10.602 3.358 1.00 0.00 O ATOM 0 H SER A 40 0.331 8.662 2.782 1.00 0.00 H new ATOM 0 HA SER A 40 -0.541 9.944 0.272 1.00 0.00 H new ATOM 0 HB2 SER A 40 -2.077 11.378 1.484 1.00 0.00 H new ATOM 0 HB3 SER A 40 -2.537 9.700 1.700 1.00 0.00 H new ATOM 0 HG SER A 40 -2.580 10.887 3.696 1.00 0.00 H new ATOM 575 N ARG A 41 1.842 10.482 1.992 1.00 0.00 N ATOM 576 CA ARG A 41 2.973 11.326 2.339 1.00 0.00 C ATOM 577 C ARG A 41 3.397 12.167 1.133 1.00 0.00 C ATOM 578 O ARG A 41 3.640 13.366 1.262 1.00 0.00 O ATOM 579 CB ARG A 41 4.162 10.487 2.810 1.00 0.00 C ATOM 580 CG ARG A 41 4.938 11.207 3.915 1.00 0.00 C ATOM 581 CD ARG A 41 5.846 10.235 4.671 1.00 0.00 C ATOM 582 NE ARG A 41 6.699 10.978 5.625 1.00 0.00 N ATOM 583 CZ ARG A 41 6.322 11.316 6.865 1.00 0.00 C ATOM 584 NH1 ARG A 41 5.103 10.980 7.310 1.00 0.00 N ATOM 585 NH2 ARG A 41 7.163 11.990 7.662 1.00 0.00 N ATOM 0 H ARG A 41 2.040 9.481 1.996 1.00 0.00 H new ATOM 0 HA ARG A 41 2.661 11.981 3.152 1.00 0.00 H new ATOM 0 HB2 ARG A 41 3.809 9.523 3.177 1.00 0.00 H new ATOM 0 HB3 ARG A 41 4.824 10.284 1.969 1.00 0.00 H new ATOM 0 HG2 ARG A 41 5.537 12.007 3.481 1.00 0.00 H new ATOM 0 HG3 ARG A 41 4.240 11.673 4.610 1.00 0.00 H new ATOM 0 HD2 ARG A 41 5.242 9.501 5.205 1.00 0.00 H new ATOM 0 HD3 ARG A 41 6.469 9.683 3.967 1.00 0.00 H new ATOM 0 HE ARG A 41 7.633 11.250 5.319 1.00 0.00 H new ATOM 0 HH11 ARG A 41 4.463 10.467 6.704 1.00 0.00 H new ATOM 0 HH12 ARG A 41 4.816 11.237 8.254 1.00 0.00 H new ATOM 0 HH21 ARG A 41 8.091 12.246 7.324 1.00 0.00 H new ATOM 0 HH22 ARG A 41 6.875 12.247 8.606 1.00 0.00 H new ATOM 599 N ILE A 42 3.473 11.505 -0.012 1.00 0.00 N ATOM 600 CA ILE A 42 3.864 12.177 -1.240 1.00 0.00 C ATOM 601 C ILE A 42 3.073 11.591 -2.411 1.00 0.00 C ATOM 602 O ILE A 42 2.976 10.373 -2.552 1.00 0.00 O ATOM 603 CB ILE A 42 5.381 12.109 -1.428 1.00 0.00 C ATOM 604 CG1 ILE A 42 5.982 10.949 -0.631 1.00 0.00 C ATOM 605 CG2 ILE A 42 6.037 13.446 -1.078 1.00 0.00 C ATOM 606 CD1 ILE A 42 5.435 9.607 -1.120 1.00 0.00 C ATOM 0 H ILE A 42 3.271 10.511 -0.116 1.00 0.00 H new ATOM 0 HA ILE A 42 3.619 13.238 -1.188 1.00 0.00 H new ATOM 0 HB ILE A 42 5.586 11.915 -2.481 1.00 0.00 H new ATOM 0 HG12 ILE A 42 7.068 10.960 -0.728 1.00 0.00 H new ATOM 0 HG13 ILE A 42 5.755 11.074 0.428 1.00 0.00 H new ATOM 0 HG21 ILE A 42 7.115 13.371 -1.220 1.00 0.00 H new ATOM 0 HG22 ILE A 42 5.639 14.227 -1.726 1.00 0.00 H new ATOM 0 HG23 ILE A 42 5.825 13.694 -0.038 1.00 0.00 H new ATOM 0 HD11 ILE A 42 5.878 8.799 -0.537 1.00 0.00 H new ATOM 0 HD12 ILE A 42 4.352 9.590 -0.999 1.00 0.00 H new ATOM 0 HD13 ILE A 42 5.685 9.474 -2.173 1.00 0.00 H new ATOM 618 N PRO A 43 2.512 12.509 -3.243 1.00 0.00 N ATOM 619 CA PRO A 43 1.732 12.096 -4.397 1.00 0.00 C ATOM 620 C PRO A 43 2.640 11.584 -5.518 1.00 0.00 C ATOM 621 O PRO A 43 2.296 10.629 -6.213 1.00 0.00 O ATOM 622 CB PRO A 43 0.936 13.328 -4.795 1.00 0.00 C ATOM 623 CG PRO A 43 1.640 14.508 -4.145 1.00 0.00 C ATOM 624 CD PRO A 43 2.607 13.960 -3.108 1.00 0.00 C ATOM 0 HA PRO A 43 1.066 11.261 -4.178 1.00 0.00 H new ATOM 0 HB2 PRO A 43 0.906 13.440 -5.879 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -0.096 13.253 -4.454 1.00 0.00 H new ATOM 0 HG2 PRO A 43 2.174 15.093 -4.893 1.00 0.00 H new ATOM 0 HG3 PRO A 43 0.915 15.174 -3.677 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.623 14.309 -3.291 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.335 14.283 -2.103 1.00 0.00 H new ATOM 632 N GLY A 44 3.782 12.241 -5.658 1.00 0.00 N ATOM 633 CA GLY A 44 4.741 11.864 -6.682 1.00 0.00 C ATOM 634 C GLY A 44 4.823 10.343 -6.823 1.00 0.00 C ATOM 635 O GLY A 44 4.888 9.822 -7.935 1.00 0.00 O ATOM 0 H GLY A 44 4.065 13.032 -5.079 1.00 0.00 H new ATOM 0 HA2 GLY A 44 4.453 12.306 -7.636 1.00 0.00 H new ATOM 0 HA3 GLY A 44 5.724 12.263 -6.430 1.00 0.00 H new ATOM 639 N VAL A 45 4.817 9.673 -5.680 1.00 0.00 N ATOM 640 CA VAL A 45 4.890 8.222 -5.662 1.00 0.00 C ATOM 641 C VAL A 45 3.473 7.645 -5.648 1.00 0.00 C ATOM 642 O VAL A 45 2.502 8.378 -5.469 1.00 0.00 O ATOM 643 CB VAL A 45 5.738 7.756 -4.477 1.00 0.00 C ATOM 644 CG1 VAL A 45 6.819 8.783 -4.137 1.00 0.00 C ATOM 645 CG2 VAL A 45 4.861 7.460 -3.258 1.00 0.00 C ATOM 0 H VAL A 45 4.763 10.109 -4.759 1.00 0.00 H new ATOM 0 HA VAL A 45 5.382 7.852 -6.562 1.00 0.00 H new ATOM 0 HB VAL A 45 6.235 6.830 -4.766 1.00 0.00 H new ATOM 0 HG11 VAL A 45 7.407 8.426 -3.291 1.00 0.00 H new ATOM 0 HG12 VAL A 45 7.471 8.923 -4.999 1.00 0.00 H new ATOM 0 HG13 VAL A 45 6.350 9.732 -3.878 1.00 0.00 H new ATOM 0 HG21 VAL A 45 5.488 7.131 -2.430 1.00 0.00 H new ATOM 0 HG22 VAL A 45 4.323 8.363 -2.969 1.00 0.00 H new ATOM 0 HG23 VAL A 45 4.146 6.675 -3.506 1.00 0.00 H new ATOM 655 N PRO A 46 3.398 6.301 -5.843 1.00 0.00 N ATOM 656 CA PRO A 46 2.117 5.617 -5.855 1.00 0.00 C ATOM 657 C PRO A 46 1.557 5.477 -4.438 1.00 0.00 C ATOM 658 O PRO A 46 1.851 4.504 -3.744 1.00 0.00 O ATOM 659 CB PRO A 46 2.391 4.278 -6.520 1.00 0.00 C ATOM 660 CG PRO A 46 3.895 4.072 -6.436 1.00 0.00 C ATOM 661 CD PRO A 46 4.528 5.401 -6.058 1.00 0.00 C ATOM 0 HA PRO A 46 1.352 6.168 -6.401 1.00 0.00 H new ATOM 0 HB2 PRO A 46 1.858 3.474 -6.013 1.00 0.00 H new ATOM 0 HB3 PRO A 46 2.054 4.280 -7.557 1.00 0.00 H new ATOM 0 HG2 PRO A 46 4.135 3.310 -5.694 1.00 0.00 H new ATOM 0 HG3 PRO A 46 4.286 3.721 -7.391 1.00 0.00 H new ATOM 0 HD2 PRO A 46 5.137 5.308 -5.159 1.00 0.00 H new ATOM 0 HD3 PRO A 46 5.182 5.768 -6.849 1.00 0.00 H new ATOM 669 N TRP A 47 0.761 6.462 -4.050 1.00 0.00 N ATOM 670 CA TRP A 47 0.158 6.461 -2.728 1.00 0.00 C ATOM 671 C TRP A 47 -0.078 5.006 -2.317 1.00 0.00 C ATOM 672 O TRP A 47 0.351 4.583 -1.245 1.00 0.00 O ATOM 673 CB TRP A 47 -1.120 7.303 -2.708 1.00 0.00 C ATOM 674 CG TRP A 47 -0.887 8.780 -2.388 1.00 0.00 C ATOM 675 CD1 TRP A 47 0.213 9.511 -2.619 1.00 0.00 C ATOM 676 CD2 TRP A 47 -1.825 9.684 -1.766 1.00 0.00 C ATOM 677 NE1 TRP A 47 0.053 10.814 -2.192 1.00 0.00 N ATOM 678 CE2 TRP A 47 -1.225 10.922 -1.658 1.00 0.00 C ATOM 679 CE3 TRP A 47 -3.136 9.462 -1.310 1.00 0.00 C ATOM 680 CZ2 TRP A 47 -1.862 12.036 -1.096 1.00 0.00 C ATOM 681 CZ3 TRP A 47 -3.759 10.585 -0.752 1.00 0.00 C ATOM 682 CH2 TRP A 47 -3.169 11.838 -0.635 1.00 0.00 C ATOM 0 H TRP A 47 0.519 7.267 -4.628 1.00 0.00 H new ATOM 0 HA TRP A 47 0.824 6.925 -2.000 1.00 0.00 H new ATOM 0 HB2 TRP A 47 -1.609 7.225 -3.679 1.00 0.00 H new ATOM 0 HB3 TRP A 47 -1.806 6.886 -1.971 1.00 0.00 H new ATOM 0 HD1 TRP A 47 1.111 9.129 -3.081 1.00 0.00 H new ATOM 0 HE1 TRP A 47 0.746 11.560 -2.257 1.00 0.00 H new ATOM 0 HE3 TRP A 47 -3.624 8.501 -1.384 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.371 12.995 -1.022 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -4.769 10.469 -0.387 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -3.717 12.656 -0.190 1.00 0.00 H new ATOM 693 N CYS A 48 -0.759 4.281 -3.192 1.00 0.00 N ATOM 694 CA CYS A 48 -1.056 2.882 -2.934 1.00 0.00 C ATOM 695 C CYS A 48 0.029 2.030 -3.595 1.00 0.00 C ATOM 696 O CYS A 48 0.108 1.961 -4.821 1.00 0.00 O ATOM 697 CB CYS A 48 -2.456 2.502 -3.421 1.00 0.00 C ATOM 698 SG CYS A 48 -3.141 0.979 -2.675 1.00 0.00 S ATOM 0 H CYS A 48 -1.114 4.636 -4.080 1.00 0.00 H new ATOM 0 HA CYS A 48 -1.055 2.700 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 48 -3.135 3.329 -3.212 1.00 0.00 H new ATOM 0 HB3 CYS A 48 -2.428 2.378 -4.504 1.00 0.00 H new ATOM 703 N PHE A 49 0.838 1.402 -2.755 1.00 0.00 N ATOM 704 CA PHE A 49 1.914 0.557 -3.242 1.00 0.00 C ATOM 705 C PHE A 49 1.914 -0.797 -2.530 1.00 0.00 C ATOM 706 O PHE A 49 1.250 -0.965 -1.508 1.00 0.00 O ATOM 707 CB PHE A 49 3.226 1.282 -2.934 1.00 0.00 C ATOM 708 CG PHE A 49 3.313 1.833 -1.510 1.00 0.00 C ATOM 709 CD1 PHE A 49 3.476 0.983 -0.461 1.00 0.00 C ATOM 710 CD2 PHE A 49 3.228 3.173 -1.293 1.00 0.00 C ATOM 711 CE1 PHE A 49 3.556 1.495 0.862 1.00 0.00 C ATOM 712 CE2 PHE A 49 3.308 3.685 0.029 1.00 0.00 C ATOM 713 CZ PHE A 49 3.471 2.835 1.078 1.00 0.00 C ATOM 0 H PHE A 49 0.770 1.462 -1.739 1.00 0.00 H new ATOM 0 HA PHE A 49 1.790 0.375 -4.310 1.00 0.00 H new ATOM 0 HB2 PHE A 49 4.056 0.595 -3.098 1.00 0.00 H new ATOM 0 HB3 PHE A 49 3.349 2.104 -3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 49 3.545 -0.081 -0.634 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.100 3.848 -2.126 1.00 0.00 H new ATOM 0 HE1 PHE A 49 3.684 0.820 1.696 1.00 0.00 H new ATOM 0 HE2 PHE A 49 3.239 4.749 0.201 1.00 0.00 H new ATOM 0 HZ PHE A 49 3.533 3.224 2.083 1.00 0.00 H new ATOM 723 N LYS A 50 2.667 -1.728 -3.097 1.00 0.00 N ATOM 724 CA LYS A 50 2.762 -3.062 -2.529 1.00 0.00 C ATOM 725 C LYS A 50 3.594 -3.007 -1.246 1.00 0.00 C ATOM 726 O LYS A 50 4.274 -2.016 -0.985 1.00 0.00 O ATOM 727 CB LYS A 50 3.298 -4.050 -3.568 1.00 0.00 C ATOM 728 CG LYS A 50 2.500 -3.963 -4.870 1.00 0.00 C ATOM 729 CD LYS A 50 2.855 -5.117 -5.809 1.00 0.00 C ATOM 730 CE LYS A 50 1.937 -6.318 -5.574 1.00 0.00 C ATOM 731 NZ LYS A 50 1.767 -7.093 -6.824 1.00 0.00 N ATOM 0 H LYS A 50 3.217 -1.585 -3.944 1.00 0.00 H new ATOM 0 HA LYS A 50 1.774 -3.430 -2.253 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.349 -3.840 -3.767 1.00 0.00 H new ATOM 0 HB3 LYS A 50 3.245 -5.064 -3.172 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.433 -3.985 -4.649 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.704 -3.012 -5.363 1.00 0.00 H new ATOM 0 HD2 LYS A 50 2.770 -4.787 -6.844 1.00 0.00 H new ATOM 0 HD3 LYS A 50 3.893 -5.412 -5.652 1.00 0.00 H new ATOM 0 HE2 LYS A 50 2.356 -6.957 -4.797 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.966 -5.976 -5.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.141 -7.905 -6.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.347 -6.485 -7.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.694 -7.435 -7.149 1.00 0.00 H new ATOM 745 N PRO A 51 3.512 -4.114 -0.460 1.00 0.00 N ATOM 746 CA PRO A 51 4.249 -4.201 0.790 1.00 0.00 C ATOM 747 C PRO A 51 5.736 -4.453 0.532 1.00 0.00 C ATOM 748 O PRO A 51 6.100 -5.434 -0.114 1.00 0.00 O ATOM 749 CB PRO A 51 3.581 -5.326 1.563 1.00 0.00 C ATOM 750 CG PRO A 51 2.801 -6.131 0.537 1.00 0.00 C ATOM 751 CD PRO A 51 2.717 -5.307 -0.737 1.00 0.00 C ATOM 0 HA PRO A 51 4.221 -3.273 1.361 1.00 0.00 H new ATOM 0 HB2 PRO A 51 4.322 -5.948 2.066 1.00 0.00 H new ATOM 0 HB3 PRO A 51 2.920 -4.931 2.334 1.00 0.00 H new ATOM 0 HG2 PRO A 51 3.295 -7.083 0.344 1.00 0.00 H new ATOM 0 HG3 PRO A 51 1.803 -6.360 0.910 1.00 0.00 H new ATOM 0 HD2 PRO A 51 3.112 -5.857 -1.591 1.00 0.00 H new ATOM 0 HD3 PRO A 51 1.685 -5.049 -0.974 1.00 0.00 H new ATOM 759 N LEU A 52 6.555 -3.550 1.052 1.00 0.00 N ATOM 760 CA LEU A 52 7.994 -3.662 0.887 1.00 0.00 C ATOM 761 C LEU A 52 8.389 -5.140 0.884 1.00 0.00 C ATOM 762 O LEU A 52 7.864 -5.928 1.669 1.00 0.00 O ATOM 763 CB LEU A 52 8.721 -2.833 1.947 1.00 0.00 C ATOM 764 CG LEU A 52 10.245 -2.972 1.979 1.00 0.00 C ATOM 765 CD1 LEU A 52 10.870 -1.938 2.917 1.00 0.00 C ATOM 766 CD2 LEU A 52 10.657 -4.399 2.342 1.00 0.00 C ATOM 0 H LEU A 52 6.249 -2.738 1.588 1.00 0.00 H new ATOM 0 HA LEU A 52 8.301 -3.248 -0.073 1.00 0.00 H new ATOM 0 HB2 LEU A 52 8.475 -1.783 1.790 1.00 0.00 H new ATOM 0 HB3 LEU A 52 8.330 -3.109 2.926 1.00 0.00 H new ATOM 0 HG LEU A 52 10.628 -2.771 0.978 1.00 0.00 H new ATOM 0 HD11 LEU A 52 11.953 -2.059 2.921 1.00 0.00 H new ATOM 0 HD12 LEU A 52 10.618 -0.935 2.573 1.00 0.00 H new ATOM 0 HD13 LEU A 52 10.485 -2.083 3.926 1.00 0.00 H new ATOM 0 HD21 LEU A 52 11.745 -4.471 2.358 1.00 0.00 H new ATOM 0 HD22 LEU A 52 10.262 -4.653 3.326 1.00 0.00 H new ATOM 0 HD23 LEU A 52 10.258 -5.092 1.601 1.00 0.00 H new ATOM 778 N GLN A 53 9.311 -5.472 -0.008 1.00 0.00 N ATOM 779 CA GLN A 53 9.783 -6.841 -0.123 1.00 0.00 C ATOM 780 C GLN A 53 10.537 -7.251 1.143 1.00 0.00 C ATOM 781 O GLN A 53 11.759 -7.391 1.124 1.00 0.00 O ATOM 782 CB GLN A 53 10.659 -7.017 -1.365 1.00 0.00 C ATOM 783 CG GLN A 53 9.842 -7.555 -2.541 1.00 0.00 C ATOM 784 CD GLN A 53 9.583 -6.459 -3.576 1.00 0.00 C ATOM 785 OE1 GLN A 53 9.929 -6.574 -4.740 1.00 0.00 O ATOM 786 NE2 GLN A 53 8.956 -5.392 -3.089 1.00 0.00 N ATOM 0 H GLN A 53 9.744 -4.816 -0.658 1.00 0.00 H new ATOM 0 HA GLN A 53 8.918 -7.494 -0.234 1.00 0.00 H new ATOM 0 HB2 GLN A 53 11.108 -6.061 -1.636 1.00 0.00 H new ATOM 0 HB3 GLN A 53 11.478 -7.702 -1.143 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.374 -8.384 -3.009 1.00 0.00 H new ATOM 0 HG3 GLN A 53 8.893 -7.949 -2.179 1.00 0.00 H new ATOM 0 HE21 GLN A 53 8.694 -5.360 -2.104 1.00 0.00 H new ATOM 0 HE22 GLN A 53 8.737 -4.606 -3.701 1.00 0.00 H new ATOM 795 N GLU A 54 9.778 -7.431 2.214 1.00 0.00 N ATOM 796 CA GLU A 54 10.360 -7.822 3.487 1.00 0.00 C ATOM 797 C GLU A 54 11.352 -8.970 3.287 1.00 0.00 C ATOM 798 O GLU A 54 10.959 -10.079 2.930 1.00 0.00 O ATOM 799 CB GLU A 54 9.273 -8.206 4.492 1.00 0.00 C ATOM 800 CG GLU A 54 8.651 -9.558 4.138 1.00 0.00 C ATOM 801 CD GLU A 54 7.171 -9.599 4.524 1.00 0.00 C ATOM 802 OE1 GLU A 54 6.864 -9.142 5.646 1.00 0.00 O ATOM 803 OE2 GLU A 54 6.379 -10.086 3.688 1.00 0.00 O ATOM 0 H GLU A 54 8.765 -7.313 2.226 1.00 0.00 H new ATOM 0 HA GLU A 54 10.900 -6.968 3.895 1.00 0.00 H new ATOM 0 HB2 GLU A 54 9.699 -8.249 5.495 1.00 0.00 H new ATOM 0 HB3 GLU A 54 8.499 -7.439 4.507 1.00 0.00 H new ATOM 0 HG2 GLU A 54 8.757 -9.742 3.069 1.00 0.00 H new ATOM 0 HG3 GLU A 54 9.187 -10.355 4.653 1.00 0.00 H new ATOM 810 N ALA A 55 12.619 -8.663 3.526 1.00 0.00 N ATOM 811 CA ALA A 55 13.670 -9.656 3.377 1.00 0.00 C ATOM 812 C ALA A 55 14.816 -9.326 4.335 1.00 0.00 C ATOM 813 O ALA A 55 15.102 -10.092 5.254 1.00 0.00 O ATOM 814 CB ALA A 55 14.125 -9.702 1.917 1.00 0.00 C ATOM 0 H ALA A 55 12.941 -7.741 3.822 1.00 0.00 H new ATOM 0 HA ALA A 55 13.300 -10.649 3.635 1.00 0.00 H new ATOM 0 HB1 ALA A 55 14.913 -10.447 1.805 1.00 0.00 H new ATOM 0 HB2 ALA A 55 13.281 -9.969 1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 55 14.506 -8.724 1.624 1.00 0.00 H new ATOM 820 N GLU A 56 15.442 -8.185 4.087 1.00 0.00 N ATOM 821 CA GLU A 56 16.551 -7.744 4.916 1.00 0.00 C ATOM 822 C GLU A 56 17.019 -6.354 4.482 1.00 0.00 C ATOM 823 O GLU A 56 16.479 -5.780 3.538 1.00 0.00 O ATOM 824 CB GLU A 56 17.703 -8.750 4.870 1.00 0.00 C ATOM 825 CG GLU A 56 18.191 -8.960 3.435 1.00 0.00 C ATOM 826 CD GLU A 56 19.578 -9.607 3.417 1.00 0.00 C ATOM 827 OE1 GLU A 56 19.722 -10.660 4.074 1.00 0.00 O ATOM 828 OE2 GLU A 56 20.462 -9.033 2.745 1.00 0.00 O ATOM 0 H GLU A 56 15.202 -7.552 3.324 1.00 0.00 H new ATOM 0 HA GLU A 56 16.206 -7.683 5.948 1.00 0.00 H new ATOM 0 HB2 GLU A 56 18.526 -8.394 5.489 1.00 0.00 H new ATOM 0 HB3 GLU A 56 17.377 -9.701 5.290 1.00 0.00 H new ATOM 0 HG2 GLU A 56 17.484 -9.591 2.895 1.00 0.00 H new ATOM 0 HG3 GLU A 56 18.225 -8.003 2.915 1.00 0.00 H new ATOM 835 N CYS A 57 18.020 -5.853 5.191 1.00 0.00 N ATOM 836 CA CYS A 57 18.567 -4.541 4.891 1.00 0.00 C ATOM 837 C CYS A 57 19.245 -4.605 3.521 1.00 0.00 C ATOM 838 O CYS A 57 20.312 -5.200 3.379 1.00 0.00 O ATOM 839 CB CYS A 57 19.529 -4.066 5.982 1.00 0.00 C ATOM 840 SG CYS A 57 20.750 -5.315 6.526 1.00 0.00 S ATOM 0 H CYS A 57 18.467 -6.332 5.973 1.00 0.00 H new ATOM 0 HA CYS A 57 17.762 -3.807 4.863 1.00 0.00 H new ATOM 0 HB2 CYS A 57 20.065 -3.189 5.618 1.00 0.00 H new ATOM 0 HB3 CYS A 57 18.947 -3.747 6.847 1.00 0.00 H new ATOM 0 HG CYS A 57 21.512 -4.805 7.448 1.00 0.00 H new ATOM 845 N THR A 58 18.597 -3.984 2.546 1.00 0.00 N ATOM 846 CA THR A 58 19.124 -3.963 1.192 1.00 0.00 C ATOM 847 C THR A 58 19.494 -2.535 0.786 1.00 0.00 C ATOM 848 O THR A 58 20.467 -2.323 0.064 1.00 0.00 O ATOM 849 CB THR A 58 18.086 -4.607 0.271 1.00 0.00 C ATOM 850 OG1 THR A 58 18.402 -4.094 -1.020 1.00 0.00 O ATOM 851 CG2 THR A 58 16.669 -4.096 0.538 1.00 0.00 C ATOM 0 H THR A 58 17.712 -3.492 2.667 1.00 0.00 H new ATOM 0 HA THR A 58 20.047 -4.538 1.118 1.00 0.00 H new ATOM 0 HB THR A 58 18.111 -5.689 0.397 1.00 0.00 H new ATOM 0 HG1 THR A 58 18.118 -3.158 -1.079 1.00 0.00 H new ATOM 0 HG21 THR A 58 15.972 -4.585 -0.142 1.00 0.00 H new ATOM 0 HG22 THR A 58 16.389 -4.320 1.567 1.00 0.00 H new ATOM 0 HG23 THR A 58 16.635 -3.018 0.380 1.00 0.00 H new ATOM 859 N PHE A 59 18.698 -1.591 1.268 1.00 0.00 N ATOM 860 CA PHE A 59 18.930 -0.190 0.964 1.00 0.00 C ATOM 861 C PHE A 59 18.397 0.709 2.081 1.00 0.00 C ATOM 862 O PHE A 59 17.601 0.270 2.910 1.00 0.00 O ATOM 863 CB PHE A 59 18.171 0.119 -0.329 1.00 0.00 C ATOM 864 CG PHE A 59 18.877 -0.368 -1.596 1.00 0.00 C ATOM 865 CD1 PHE A 59 20.009 0.251 -2.024 1.00 0.00 C ATOM 866 CD2 PHE A 59 18.371 -1.420 -2.294 1.00 0.00 C ATOM 867 CE1 PHE A 59 20.664 -0.201 -3.200 1.00 0.00 C ATOM 868 CE2 PHE A 59 19.026 -1.872 -3.471 1.00 0.00 C ATOM 869 CZ PHE A 59 20.158 -1.252 -3.899 1.00 0.00 C ATOM 0 H PHE A 59 17.892 -1.770 1.867 1.00 0.00 H new ATOM 0 HA PHE A 59 19.999 -0.003 0.863 1.00 0.00 H new ATOM 0 HB2 PHE A 59 17.183 -0.339 -0.277 1.00 0.00 H new ATOM 0 HB3 PHE A 59 18.020 1.196 -0.401 1.00 0.00 H new ATOM 0 HD1 PHE A 59 20.410 1.087 -1.470 1.00 0.00 H new ATOM 0 HD2 PHE A 59 17.472 -1.912 -1.954 1.00 0.00 H new ATOM 0 HE1 PHE A 59 21.564 0.290 -3.539 1.00 0.00 H new ATOM 0 HE2 PHE A 59 18.625 -2.708 -4.025 1.00 0.00 H new ATOM 0 HZ PHE A 59 20.655 -1.594 -4.794 1.00 0.00 H new TER 879 PHE A 59