USER MOD reduce.3.24.130724 H: found=0, std=0, add=439, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 438 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 56 HIS :FLIP no HD1:sc= -1.49 F(o=-2.7,f=-0.91) USER MOD Set 1.2: A 58 SER OG : rot -121:sc= -0.364 USER MOD Set 1.3: A 59 LYS NZ :NH3+ -153:sc= 0.946 (180deg=-0.406) USER MOD Set 2.1: A 15 SER OG : rot 45:sc= -0.307 USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= -1.52 F(o=-4.5!,f=-1.8) USER MOD Single : A 1 ASN :FLIP amide:sc= -1.23 F(o=-3.3,f=-1.2) USER MOD Single : A 1 ASN N :NH3+ -147:sc= 0.498 (180deg=0.102) USER MOD Single : A 8 GLN : amide:sc= -8.35! C(o=-8.3!,f=-13!) USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.253 USER MOD Single : A 11 GLN : amide:sc= -1.14 X(o=-1.1,f=-1.3) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -23:sc= 0.817 USER MOD Single : A 19 LYS NZ :NH3+ -128:sc= -3.94! (180deg=-8.87!) USER MOD Single : A 20 THR OG1 : rot 140:sc= -0.173 USER MOD Single : A 23 THR OG1 : rot -11:sc= 0.239 USER MOD Single : A 25 ASN :FLIP amide:sc= -0.083 F(o=-1.1,f=-0.083) USER MOD Single : A 26 LYS NZ :NH3+ 145:sc= 0.214 (180deg=-0.454) USER MOD Single : A 32 LYS NZ :NH3+ 160:sc= -0.0764 (180deg=-0.484) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 GLN : amide:sc= -0.0743 X(o=-0.074,f=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -19:sc= -0.17 USER MOD Single : A 47 LYS NZ :NH3+ 163:sc= -0.0822 (180deg=-0.432) USER MOD Single : A 48 SER OG : rot 180:sc= -0.0152 USER MOD Single : A 49 LYS NZ :NH3+ -164:sc= -0.0762 (180deg=-0.457) USER MOD Single : A 51 SER OG : rot 100:sc= 0.255 USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 34.865 16.176 -12.251 1.00 0.00 N ATOM 2 CA ASN A 1 34.970 16.701 -10.860 1.00 0.00 C ATOM 3 C ASN A 1 36.349 17.344 -10.672 1.00 0.00 C ATOM 4 O ASN A 1 37.346 16.801 -11.104 1.00 0.00 O ATOM 5 CB ASN A 1 34.785 15.546 -9.846 1.00 0.00 C ATOM 6 CG ASN A 1 35.857 14.465 -10.049 1.00 0.00 C ATOM 7 OD1 ASN A 1 35.817 13.726 -11.123 1.00 0.00 O flip ATOM 8 ND2 ASN A 1 36.739 14.287 -9.232 1.00 0.00 N flip ATOM 0 H1 ASN A 1 33.882 16.258 -12.580 1.00 0.00 H new ATOM 0 H2 ASN A 1 35.487 16.726 -12.878 1.00 0.00 H new ATOM 0 H3 ASN A 1 35.153 15.177 -12.268 1.00 0.00 H new ATOM 0 HA ASN A 1 34.192 17.445 -10.689 1.00 0.00 H new ATOM 0 HB2 ASN A 1 34.843 15.936 -8.830 1.00 0.00 H new ATOM 0 HB3 ASN A 1 33.794 15.108 -9.964 1.00 0.00 H new ATOM 0 HD21 ASN A 1 36.777 14.861 -8.390 1.00 0.00 H new ATOM 0 HD22 ASN A 1 37.441 13.564 -9.389 1.00 0.00 H new ATOM 17 N PHE A 2 36.361 18.487 -10.031 1.00 0.00 N ATOM 18 CA PHE A 2 37.645 19.226 -9.779 1.00 0.00 C ATOM 19 C PHE A 2 37.650 19.749 -8.342 1.00 0.00 C ATOM 20 O PHE A 2 38.316 20.709 -8.002 1.00 0.00 O ATOM 21 CB PHE A 2 37.729 20.373 -10.803 1.00 0.00 C ATOM 22 CG PHE A 2 37.599 19.716 -12.182 1.00 0.00 C ATOM 23 CD1 PHE A 2 38.669 19.066 -12.759 1.00 0.00 C ATOM 24 CD2 PHE A 2 36.388 19.748 -12.846 1.00 0.00 C ATOM 25 CE1 PHE A 2 38.532 18.455 -13.984 1.00 0.00 C ATOM 26 CE2 PHE A 2 36.247 19.138 -14.070 1.00 0.00 C ATOM 27 CZ PHE A 2 37.320 18.488 -14.642 1.00 0.00 C ATOM 0 H PHE A 2 35.527 18.948 -9.666 1.00 0.00 H new ATOM 0 HA PHE A 2 38.513 18.577 -9.896 1.00 0.00 H new ATOM 0 HB2 PHE A 2 36.934 21.101 -10.641 1.00 0.00 H new ATOM 0 HB3 PHE A 2 38.674 20.908 -10.713 1.00 0.00 H new ATOM 0 HD1 PHE A 2 39.619 19.036 -12.247 1.00 0.00 H new ATOM 0 HD2 PHE A 2 35.546 20.256 -12.400 1.00 0.00 H new ATOM 0 HE1 PHE A 2 39.375 17.949 -14.431 1.00 0.00 H new ATOM 0 HE2 PHE A 2 35.297 19.168 -14.583 1.00 0.00 H new ATOM 0 HZ PHE A 2 37.212 18.006 -15.602 1.00 0.00 H new ATOM 37 N VAL A 3 36.877 19.056 -7.550 1.00 0.00 N ATOM 38 CA VAL A 3 36.709 19.367 -6.105 1.00 0.00 C ATOM 39 C VAL A 3 37.769 18.616 -5.297 1.00 0.00 C ATOM 40 O VAL A 3 38.105 17.482 -5.581 1.00 0.00 O ATOM 41 CB VAL A 3 35.257 18.957 -5.725 1.00 0.00 C ATOM 42 CG1 VAL A 3 35.005 17.451 -6.008 1.00 0.00 C ATOM 43 CG2 VAL A 3 34.989 19.264 -4.244 1.00 0.00 C ATOM 0 H VAL A 3 36.333 18.252 -7.863 1.00 0.00 H new ATOM 0 HA VAL A 3 36.849 20.426 -5.886 1.00 0.00 H new ATOM 0 HB VAL A 3 34.572 19.538 -6.342 1.00 0.00 H new ATOM 0 HG11 VAL A 3 33.982 17.195 -5.732 1.00 0.00 H new ATOM 0 HG12 VAL A 3 35.156 17.250 -7.069 1.00 0.00 H new ATOM 0 HG13 VAL A 3 35.700 16.849 -5.422 1.00 0.00 H new ATOM 0 HG21 VAL A 3 33.970 18.973 -3.991 1.00 0.00 H new ATOM 0 HG22 VAL A 3 35.691 18.706 -3.624 1.00 0.00 H new ATOM 0 HG23 VAL A 3 35.116 20.332 -4.065 1.00 0.00 H new ATOM 53 N CYS A 4 38.252 19.313 -4.306 1.00 0.00 N ATOM 54 CA CYS A 4 39.299 18.773 -3.393 1.00 0.00 C ATOM 55 C CYS A 4 38.720 18.229 -2.074 1.00 0.00 C ATOM 56 O CYS A 4 37.539 18.345 -1.812 1.00 0.00 O ATOM 57 CB CYS A 4 40.262 19.879 -3.070 1.00 0.00 C ATOM 58 SG CYS A 4 41.261 20.660 -4.354 1.00 0.00 S ATOM 0 H CYS A 4 37.955 20.263 -4.085 1.00 0.00 H new ATOM 0 HA CYS A 4 39.786 17.943 -3.904 1.00 0.00 H new ATOM 0 HB2 CYS A 4 39.687 20.671 -2.590 1.00 0.00 H new ATOM 0 HB3 CYS A 4 40.953 19.490 -2.323 1.00 0.00 H new ATOM 63 N PRO A 5 39.592 17.646 -1.282 1.00 0.00 N ATOM 64 CA PRO A 5 39.460 17.588 0.181 1.00 0.00 C ATOM 65 C PRO A 5 40.028 18.860 0.859 1.00 0.00 C ATOM 66 O PRO A 5 40.631 19.676 0.187 1.00 0.00 O ATOM 67 CB PRO A 5 40.308 16.341 0.557 1.00 0.00 C ATOM 68 CG PRO A 5 40.793 15.775 -0.745 1.00 0.00 C ATOM 69 CD PRO A 5 40.823 16.947 -1.674 1.00 0.00 C ATOM 0 HA PRO A 5 38.422 17.528 0.508 1.00 0.00 H new ATOM 0 HB2 PRO A 5 41.144 16.615 1.201 1.00 0.00 H new ATOM 0 HB3 PRO A 5 39.711 15.611 1.103 1.00 0.00 H new ATOM 0 HG2 PRO A 5 41.781 15.327 -0.640 1.00 0.00 H new ATOM 0 HG3 PRO A 5 40.126 14.995 -1.112 1.00 0.00 H new ATOM 0 HD2 PRO A 5 41.711 17.564 -1.532 1.00 0.00 H new ATOM 0 HD3 PRO A 5 40.810 16.644 -2.721 1.00 0.00 H new ATOM 77 N PRO A 6 39.825 18.988 2.150 1.00 0.00 N ATOM 78 CA PRO A 6 40.190 20.172 2.965 1.00 0.00 C ATOM 79 C PRO A 6 41.551 20.839 2.655 1.00 0.00 C ATOM 80 O PRO A 6 41.583 21.883 2.035 1.00 0.00 O ATOM 81 CB PRO A 6 40.174 19.597 4.415 1.00 0.00 C ATOM 82 CG PRO A 6 40.062 18.118 4.229 1.00 0.00 C ATOM 83 CD PRO A 6 39.199 17.995 3.042 1.00 0.00 C ATOM 0 HA PRO A 6 39.497 20.990 2.765 1.00 0.00 H new ATOM 0 HB2 PRO A 6 41.082 19.861 4.957 1.00 0.00 H new ATOM 0 HB3 PRO A 6 39.335 19.990 4.989 1.00 0.00 H new ATOM 0 HG2 PRO A 6 41.037 17.657 4.068 1.00 0.00 H new ATOM 0 HG3 PRO A 6 39.620 17.634 5.100 1.00 0.00 H new ATOM 0 HD2 PRO A 6 39.215 16.990 2.620 1.00 0.00 H new ATOM 0 HD3 PRO A 6 38.158 18.232 3.260 1.00 0.00 H new ATOM 91 N GLY A 7 42.608 20.207 3.099 1.00 0.00 N ATOM 92 CA GLY A 7 43.996 20.729 2.891 1.00 0.00 C ATOM 93 C GLY A 7 44.502 20.910 1.455 1.00 0.00 C ATOM 94 O GLY A 7 45.637 21.310 1.284 1.00 0.00 O ATOM 0 H GLY A 7 42.566 19.326 3.611 1.00 0.00 H new ATOM 0 HA2 GLY A 7 44.065 21.695 3.391 1.00 0.00 H new ATOM 0 HA3 GLY A 7 44.684 20.055 3.402 1.00 0.00 H new ATOM 98 N GLN A 8 43.685 20.624 0.472 1.00 0.00 N ATOM 99 CA GLN A 8 44.127 20.776 -0.949 1.00 0.00 C ATOM 100 C GLN A 8 43.299 21.831 -1.691 1.00 0.00 C ATOM 101 O GLN A 8 42.306 22.331 -1.198 1.00 0.00 O ATOM 102 CB GLN A 8 43.993 19.432 -1.709 1.00 0.00 C ATOM 103 CG GLN A 8 44.879 18.288 -1.165 1.00 0.00 C ATOM 104 CD GLN A 8 44.490 17.796 0.239 1.00 0.00 C ATOM 105 OE1 GLN A 8 44.957 18.283 1.245 1.00 0.00 O ATOM 106 NE2 GLN A 8 43.634 16.822 0.367 1.00 0.00 N ATOM 0 H GLN A 8 42.728 20.291 0.593 1.00 0.00 H new ATOM 0 HA GLN A 8 45.169 21.093 -0.921 1.00 0.00 H new ATOM 0 HB2 GLN A 8 42.951 19.114 -1.674 1.00 0.00 H new ATOM 0 HB3 GLN A 8 44.241 19.597 -2.757 1.00 0.00 H new ATOM 0 HG2 GLN A 8 44.832 17.447 -1.857 1.00 0.00 H new ATOM 0 HG3 GLN A 8 45.915 18.626 -1.144 1.00 0.00 H new ATOM 0 HE21 GLN A 8 43.223 16.392 -0.462 1.00 0.00 H new ATOM 0 HE22 GLN A 8 43.374 16.490 1.296 1.00 0.00 H new ATOM 115 N THR A 9 43.773 22.118 -2.876 1.00 0.00 N ATOM 116 CA THR A 9 43.143 23.116 -3.792 1.00 0.00 C ATOM 117 C THR A 9 43.361 22.725 -5.257 1.00 0.00 C ATOM 118 O THR A 9 44.198 21.905 -5.579 1.00 0.00 O ATOM 119 CB THR A 9 43.765 24.488 -3.485 1.00 0.00 C ATOM 120 OG1 THR A 9 43.295 25.394 -4.473 1.00 0.00 O ATOM 121 CG2 THR A 9 45.300 24.448 -3.592 1.00 0.00 C ATOM 0 H THR A 9 44.609 21.680 -3.262 1.00 0.00 H new ATOM 0 HA THR A 9 42.065 23.150 -3.632 1.00 0.00 H new ATOM 0 HB THR A 9 43.490 24.783 -2.472 1.00 0.00 H new ATOM 0 HG1 THR A 9 43.672 26.283 -4.307 1.00 0.00 H new ATOM 0 HG21 THR A 9 45.706 25.435 -3.369 1.00 0.00 H new ATOM 0 HG22 THR A 9 45.696 23.723 -2.880 1.00 0.00 H new ATOM 0 HG23 THR A 9 45.587 24.158 -4.603 1.00 0.00 H new ATOM 129 N PHE A 10 42.583 23.352 -6.098 1.00 0.00 N ATOM 130 CA PHE A 10 42.666 23.082 -7.567 1.00 0.00 C ATOM 131 C PHE A 10 43.961 23.665 -8.148 1.00 0.00 C ATOM 132 O PHE A 10 44.453 24.669 -7.670 1.00 0.00 O ATOM 133 CB PHE A 10 41.447 23.712 -8.266 1.00 0.00 C ATOM 134 CG PHE A 10 41.515 23.362 -9.763 1.00 0.00 C ATOM 135 CD1 PHE A 10 41.102 22.116 -10.200 1.00 0.00 C ATOM 136 CD2 PHE A 10 41.994 24.275 -10.685 1.00 0.00 C ATOM 137 CE1 PHE A 10 41.167 21.790 -11.538 1.00 0.00 C ATOM 138 CE2 PHE A 10 42.058 23.947 -12.024 1.00 0.00 C ATOM 139 CZ PHE A 10 41.644 22.704 -12.450 1.00 0.00 C ATOM 0 H PHE A 10 41.886 24.047 -5.829 1.00 0.00 H new ATOM 0 HA PHE A 10 42.669 22.005 -7.733 1.00 0.00 H new ATOM 0 HB2 PHE A 10 40.522 23.335 -7.829 1.00 0.00 H new ATOM 0 HB3 PHE A 10 41.447 24.793 -8.128 1.00 0.00 H new ATOM 0 HD1 PHE A 10 40.727 21.395 -9.489 1.00 0.00 H new ATOM 0 HD2 PHE A 10 42.320 25.250 -10.355 1.00 0.00 H new ATOM 0 HE1 PHE A 10 40.843 20.815 -11.871 1.00 0.00 H new ATOM 0 HE2 PHE A 10 42.433 24.665 -12.738 1.00 0.00 H new ATOM 0 HZ PHE A 10 41.694 22.447 -13.498 1.00 0.00 H new ATOM 149 N GLN A 11 44.461 23.010 -9.167 1.00 0.00 N ATOM 150 CA GLN A 11 45.718 23.450 -9.841 1.00 0.00 C ATOM 151 C GLN A 11 45.741 22.900 -11.249 1.00 0.00 C ATOM 152 O GLN A 11 45.121 21.900 -11.559 1.00 0.00 O ATOM 153 CB GLN A 11 46.986 22.911 -9.138 1.00 0.00 C ATOM 154 CG GLN A 11 47.124 23.413 -7.693 1.00 0.00 C ATOM 155 CD GLN A 11 48.436 22.907 -7.074 1.00 0.00 C ATOM 156 OE1 GLN A 11 49.307 22.361 -7.723 1.00 0.00 O ATOM 157 NE2 GLN A 11 48.609 23.079 -5.795 1.00 0.00 N ATOM 0 H GLN A 11 44.040 22.171 -9.567 1.00 0.00 H new ATOM 0 HA GLN A 11 45.726 24.540 -9.814 1.00 0.00 H new ATOM 0 HB2 GLN A 11 46.961 21.821 -9.138 1.00 0.00 H new ATOM 0 HB3 GLN A 11 47.866 23.210 -9.707 1.00 0.00 H new ATOM 0 HG2 GLN A 11 47.103 24.503 -7.676 1.00 0.00 H new ATOM 0 HG3 GLN A 11 46.277 23.069 -7.099 1.00 0.00 H new ATOM 0 HE21 GLN A 11 47.886 23.536 -5.239 1.00 0.00 H new ATOM 0 HE22 GLN A 11 49.468 22.757 -5.349 1.00 0.00 H new ATOM 166 N THR A 12 46.484 23.611 -12.048 1.00 0.00 N ATOM 167 CA THR A 12 46.649 23.240 -13.473 1.00 0.00 C ATOM 168 C THR A 12 47.694 22.122 -13.468 1.00 0.00 C ATOM 169 O THR A 12 47.539 21.122 -14.143 1.00 0.00 O ATOM 170 CB THR A 12 47.143 24.473 -14.230 1.00 0.00 C ATOM 171 OG1 THR A 12 46.113 25.437 -14.057 1.00 0.00 O ATOM 172 CG2 THR A 12 47.178 24.214 -15.725 1.00 0.00 C ATOM 0 H THR A 12 46.992 24.449 -11.765 1.00 0.00 H new ATOM 0 HA THR A 12 45.731 22.905 -13.955 1.00 0.00 H new ATOM 0 HB THR A 12 48.132 24.762 -13.875 1.00 0.00 H new ATOM 0 HG1 THR A 12 46.360 26.266 -14.518 1.00 0.00 H new ATOM 0 HG21 THR A 12 47.533 25.106 -16.241 1.00 0.00 H new ATOM 0 HG22 THR A 12 47.851 23.382 -15.935 1.00 0.00 H new ATOM 0 HG23 THR A 12 46.176 23.967 -16.075 1.00 0.00 H new ATOM 180 N CYS A 13 48.725 22.353 -12.688 1.00 0.00 N ATOM 181 CA CYS A 13 49.829 21.366 -12.562 1.00 0.00 C ATOM 182 C CYS A 13 49.859 20.644 -11.215 1.00 0.00 C ATOM 183 O CYS A 13 50.418 21.093 -10.231 1.00 0.00 O ATOM 184 CB CYS A 13 51.167 22.080 -12.816 1.00 0.00 C ATOM 185 SG CYS A 13 51.433 22.557 -14.539 1.00 0.00 S ATOM 0 H CYS A 13 48.843 23.198 -12.128 1.00 0.00 H new ATOM 0 HA CYS A 13 49.655 20.591 -13.308 1.00 0.00 H new ATOM 0 HB2 CYS A 13 51.215 22.972 -12.192 1.00 0.00 H new ATOM 0 HB3 CYS A 13 51.981 21.427 -12.501 1.00 0.00 H new ATOM 190 N ALA A 14 49.214 19.510 -11.267 1.00 0.00 N ATOM 191 CA ALA A 14 49.074 18.583 -10.108 1.00 0.00 C ATOM 192 C ALA A 14 48.719 17.240 -10.738 1.00 0.00 C ATOM 193 O ALA A 14 48.011 17.224 -11.722 1.00 0.00 O ATOM 194 CB ALA A 14 47.950 19.103 -9.197 1.00 0.00 C ATOM 0 H ALA A 14 48.755 19.173 -12.113 1.00 0.00 H new ATOM 0 HA ALA A 14 49.970 18.501 -9.492 1.00 0.00 H new ATOM 0 HB1 ALA A 14 47.835 18.435 -8.343 1.00 0.00 H new ATOM 0 HB2 ALA A 14 48.201 20.103 -8.844 1.00 0.00 H new ATOM 0 HB3 ALA A 14 47.016 19.140 -9.757 1.00 0.00 H new ATOM 200 N SER A 15 49.192 16.151 -10.188 1.00 0.00 N ATOM 201 CA SER A 15 48.860 14.823 -10.801 1.00 0.00 C ATOM 202 C SER A 15 48.947 13.650 -9.818 1.00 0.00 C ATOM 203 O SER A 15 49.105 13.836 -8.627 1.00 0.00 O ATOM 204 CB SER A 15 49.841 14.670 -11.990 1.00 0.00 C ATOM 205 OG SER A 15 49.618 13.431 -12.640 1.00 0.00 O ATOM 0 H SER A 15 49.783 16.119 -9.357 1.00 0.00 H new ATOM 0 HA SER A 15 47.819 14.799 -11.124 1.00 0.00 H new ATOM 0 HB2 SER A 15 49.704 15.490 -12.694 1.00 0.00 H new ATOM 0 HB3 SER A 15 50.870 14.724 -11.634 1.00 0.00 H new ATOM 0 HG SER A 15 48.655 13.294 -12.762 1.00 0.00 H new ATOM 211 N SER A 16 48.833 12.467 -10.380 1.00 0.00 N ATOM 212 CA SER A 16 48.894 11.188 -9.615 1.00 0.00 C ATOM 213 C SER A 16 50.237 11.031 -8.845 1.00 0.00 C ATOM 214 O SER A 16 50.448 10.050 -8.158 1.00 0.00 O ATOM 215 CB SER A 16 48.701 10.038 -10.627 1.00 0.00 C ATOM 216 OG SER A 16 48.719 8.845 -9.856 1.00 0.00 O ATOM 0 H SER A 16 48.694 12.338 -11.382 1.00 0.00 H new ATOM 0 HA SER A 16 48.110 11.175 -8.858 1.00 0.00 H new ATOM 0 HB2 SER A 16 47.759 10.143 -11.165 1.00 0.00 H new ATOM 0 HB3 SER A 16 49.496 10.035 -11.373 1.00 0.00 H new ATOM 0 HG SER A 16 49.197 9.006 -9.016 1.00 0.00 H new ATOM 222 N CYS A 17 51.092 12.011 -9.007 1.00 0.00 N ATOM 223 CA CYS A 17 52.446 12.079 -8.360 1.00 0.00 C ATOM 224 C CYS A 17 52.493 13.073 -7.171 1.00 0.00 C ATOM 225 O CYS A 17 53.093 14.124 -7.288 1.00 0.00 O ATOM 226 CB CYS A 17 53.418 12.470 -9.486 1.00 0.00 C ATOM 227 SG CYS A 17 52.735 13.685 -10.642 1.00 0.00 S ATOM 0 H CYS A 17 50.893 12.817 -9.599 1.00 0.00 H new ATOM 0 HA CYS A 17 52.715 11.122 -7.914 1.00 0.00 H new ATOM 0 HB2 CYS A 17 54.329 12.873 -9.044 1.00 0.00 H new ATOM 0 HB3 CYS A 17 53.701 11.574 -10.038 1.00 0.00 H new ATOM 232 N PRO A 18 51.873 12.733 -6.060 1.00 0.00 N ATOM 233 CA PRO A 18 51.662 13.693 -4.958 1.00 0.00 C ATOM 234 C PRO A 18 52.938 14.109 -4.216 1.00 0.00 C ATOM 235 O PRO A 18 53.888 13.354 -4.141 1.00 0.00 O ATOM 236 CB PRO A 18 50.724 12.943 -4.001 1.00 0.00 C ATOM 237 CG PRO A 18 51.063 11.519 -4.228 1.00 0.00 C ATOM 238 CD PRO A 18 51.301 11.417 -5.705 1.00 0.00 C ATOM 0 HA PRO A 18 51.268 14.631 -5.348 1.00 0.00 H new ATOM 0 HB2 PRO A 18 50.892 13.235 -2.964 1.00 0.00 H new ATOM 0 HB3 PRO A 18 49.677 13.147 -4.224 1.00 0.00 H new ATOM 0 HG2 PRO A 18 51.948 11.227 -3.663 1.00 0.00 H new ATOM 0 HG3 PRO A 18 50.252 10.863 -3.911 1.00 0.00 H new ATOM 0 HD2 PRO A 18 51.987 10.605 -5.945 1.00 0.00 H new ATOM 0 HD3 PRO A 18 50.375 11.223 -6.247 1.00 0.00 H new ATOM 246 N LYS A 19 52.880 15.310 -3.701 1.00 0.00 N ATOM 247 CA LYS A 19 54.008 15.907 -2.935 1.00 0.00 C ATOM 248 C LYS A 19 53.542 15.678 -1.496 1.00 0.00 C ATOM 249 O LYS A 19 52.574 16.272 -1.064 1.00 0.00 O ATOM 250 CB LYS A 19 54.099 17.397 -3.252 1.00 0.00 C ATOM 251 CG LYS A 19 55.306 17.988 -2.510 1.00 0.00 C ATOM 252 CD LYS A 19 55.447 19.522 -2.660 1.00 0.00 C ATOM 253 CE LYS A 19 54.291 20.349 -2.029 1.00 0.00 C ATOM 254 NZ LYS A 19 52.970 20.107 -2.673 1.00 0.00 N ATOM 0 H LYS A 19 52.067 15.920 -3.785 1.00 0.00 H new ATOM 0 HA LYS A 19 54.992 15.489 -3.149 1.00 0.00 H new ATOM 0 HB2 LYS A 19 54.205 17.548 -4.326 1.00 0.00 H new ATOM 0 HB3 LYS A 19 53.183 17.904 -2.948 1.00 0.00 H new ATOM 0 HG2 LYS A 19 55.224 17.743 -1.451 1.00 0.00 H new ATOM 0 HG3 LYS A 19 56.215 17.512 -2.878 1.00 0.00 H new ATOM 0 HD2 LYS A 19 56.387 19.832 -2.204 1.00 0.00 H new ATOM 0 HD3 LYS A 19 55.511 19.765 -3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 19 54.219 20.108 -0.968 1.00 0.00 H new ATOM 0 HE3 LYS A 19 54.532 21.410 -2.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 52.543 21.016 -2.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 53.100 19.521 -3.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 52.343 19.615 -2.005 1.00 0.00 H new ATOM 268 N THR A 20 54.246 14.824 -0.807 1.00 0.00 N ATOM 269 CA THR A 20 53.893 14.500 0.609 1.00 0.00 C ATOM 270 C THR A 20 55.010 14.904 1.569 1.00 0.00 C ATOM 271 O THR A 20 56.001 15.475 1.155 1.00 0.00 O ATOM 272 CB THR A 20 53.637 12.985 0.696 1.00 0.00 C ATOM 273 OG1 THR A 20 54.872 12.379 0.340 1.00 0.00 O ATOM 274 CG2 THR A 20 52.677 12.510 -0.416 1.00 0.00 C ATOM 0 H THR A 20 55.062 14.329 -1.167 1.00 0.00 H new ATOM 0 HA THR A 20 53.003 15.059 0.900 1.00 0.00 H new ATOM 0 HB THR A 20 53.240 12.745 1.682 1.00 0.00 H new ATOM 0 HG1 THR A 20 55.035 11.605 0.919 1.00 0.00 H new ATOM 0 HG21 THR A 20 52.518 11.435 -0.325 1.00 0.00 H new ATOM 0 HG22 THR A 20 51.723 13.028 -0.318 1.00 0.00 H new ATOM 0 HG23 THR A 20 53.112 12.731 -1.391 1.00 0.00 H new ATOM 282 N CYS A 21 54.811 14.602 2.832 1.00 0.00 N ATOM 283 CA CYS A 21 55.852 14.948 3.848 1.00 0.00 C ATOM 284 C CYS A 21 57.170 14.270 3.450 1.00 0.00 C ATOM 285 O CYS A 21 58.236 14.685 3.857 1.00 0.00 O ATOM 286 CB CYS A 21 55.413 14.461 5.229 1.00 0.00 C ATOM 287 SG CYS A 21 53.969 15.223 6.014 1.00 0.00 S ATOM 0 H CYS A 21 53.981 14.136 3.198 1.00 0.00 H new ATOM 0 HA CYS A 21 55.988 16.029 3.887 1.00 0.00 H new ATOM 0 HB2 CYS A 21 55.220 13.391 5.154 1.00 0.00 H new ATOM 0 HB3 CYS A 21 56.259 14.585 5.905 1.00 0.00 H new ATOM 292 N GLU A 22 57.038 13.231 2.662 1.00 0.00 N ATOM 293 CA GLU A 22 58.238 12.483 2.186 1.00 0.00 C ATOM 294 C GLU A 22 59.048 13.419 1.265 1.00 0.00 C ATOM 295 O GLU A 22 60.255 13.508 1.389 1.00 0.00 O ATOM 296 CB GLU A 22 57.773 11.226 1.415 1.00 0.00 C ATOM 297 CG GLU A 22 58.982 10.414 0.887 1.00 0.00 C ATOM 298 CD GLU A 22 59.886 9.975 2.055 1.00 0.00 C ATOM 299 OE1 GLU A 22 59.521 8.998 2.690 1.00 0.00 O ATOM 300 OE2 GLU A 22 60.889 10.644 2.246 1.00 0.00 O ATOM 0 H GLU A 22 56.145 12.869 2.328 1.00 0.00 H new ATOM 0 HA GLU A 22 58.862 12.166 3.021 1.00 0.00 H new ATOM 0 HB2 GLU A 22 57.168 10.598 2.069 1.00 0.00 H new ATOM 0 HB3 GLU A 22 57.138 11.522 0.580 1.00 0.00 H new ATOM 0 HG2 GLU A 22 58.630 9.538 0.342 1.00 0.00 H new ATOM 0 HG3 GLU A 22 59.554 11.018 0.183 1.00 0.00 H new ATOM 307 N THR A 23 58.352 14.087 0.374 1.00 0.00 N ATOM 308 CA THR A 23 59.019 15.030 -0.578 1.00 0.00 C ATOM 309 C THR A 23 59.314 16.403 0.045 1.00 0.00 C ATOM 310 O THR A 23 60.448 16.632 0.414 1.00 0.00 O ATOM 311 CB THR A 23 58.118 15.195 -1.840 1.00 0.00 C ATOM 312 OG1 THR A 23 56.838 15.601 -1.382 1.00 0.00 O ATOM 313 CG2 THR A 23 57.846 13.860 -2.531 1.00 0.00 C ATOM 0 H THR A 23 57.340 14.017 0.266 1.00 0.00 H new ATOM 0 HA THR A 23 59.984 14.601 -0.848 1.00 0.00 H new ATOM 0 HB THR A 23 58.619 15.886 -2.518 1.00 0.00 H new ATOM 0 HG1 THR A 23 56.792 15.499 -0.408 1.00 0.00 H new ATOM 0 HG21 THR A 23 57.215 14.024 -3.404 1.00 0.00 H new ATOM 0 HG22 THR A 23 58.790 13.414 -2.844 1.00 0.00 H new ATOM 0 HG23 THR A 23 57.339 13.188 -1.838 1.00 0.00 H new ATOM 321 N ARG A 24 58.321 17.264 0.149 1.00 0.00 N ATOM 322 CA ARG A 24 58.483 18.649 0.733 1.00 0.00 C ATOM 323 C ARG A 24 59.367 19.577 -0.109 1.00 0.00 C ATOM 324 O ARG A 24 59.387 20.780 0.076 1.00 0.00 O ATOM 325 CB ARG A 24 59.108 18.570 2.134 1.00 0.00 C ATOM 326 CG ARG A 24 58.173 17.794 3.068 1.00 0.00 C ATOM 327 CD ARG A 24 58.808 17.599 4.460 1.00 0.00 C ATOM 328 NE ARG A 24 60.049 16.775 4.310 1.00 0.00 N ATOM 329 CZ ARG A 24 61.249 17.300 4.248 1.00 0.00 C ATOM 330 NH1 ARG A 24 61.427 18.594 4.315 1.00 0.00 N ATOM 331 NH2 ARG A 24 62.259 16.486 4.116 1.00 0.00 N ATOM 0 H ARG A 24 57.370 17.058 -0.157 1.00 0.00 H new ATOM 0 HA ARG A 24 57.476 19.065 0.760 1.00 0.00 H new ATOM 0 HB2 ARG A 24 60.079 18.078 2.083 1.00 0.00 H new ATOM 0 HB3 ARG A 24 59.279 19.573 2.525 1.00 0.00 H new ATOM 0 HG2 ARG A 24 57.229 18.330 3.168 1.00 0.00 H new ATOM 0 HG3 ARG A 24 57.943 16.822 2.631 1.00 0.00 H new ATOM 0 HD2 ARG A 24 59.047 18.565 4.905 1.00 0.00 H new ATOM 0 HD3 ARG A 24 58.105 17.105 5.130 1.00 0.00 H new ATOM 0 HE ARG A 24 59.957 15.761 4.254 1.00 0.00 H new ATOM 0 HH11 ARG A 24 60.624 19.215 4.417 1.00 0.00 H new ATOM 0 HH12 ARG A 24 62.369 18.983 4.265 1.00 0.00 H new ATOM 0 HH21 ARG A 24 62.100 15.480 4.065 1.00 0.00 H new ATOM 0 HH22 ARG A 24 63.208 16.855 4.064 1.00 0.00 H new ATOM 345 N ASN A 25 60.066 18.959 -1.012 1.00 0.00 N ATOM 346 CA ASN A 25 60.999 19.639 -1.940 1.00 0.00 C ATOM 347 C ASN A 25 60.337 20.719 -2.819 1.00 0.00 C ATOM 348 O ASN A 25 60.894 21.784 -3.000 1.00 0.00 O ATOM 349 CB ASN A 25 61.636 18.524 -2.792 1.00 0.00 C ATOM 350 CG ASN A 25 62.350 17.476 -1.916 1.00 0.00 C ATOM 351 OD1 ASN A 25 62.715 17.774 -0.698 1.00 0.00 O flip ATOM 352 ND2 ASN A 25 62.583 16.363 -2.342 1.00 0.00 N flip ATOM 0 H ASN A 25 60.023 17.949 -1.149 1.00 0.00 H new ATOM 0 HA ASN A 25 61.743 20.194 -1.368 1.00 0.00 H new ATOM 0 HB2 ASN A 25 60.865 18.036 -3.388 1.00 0.00 H new ATOM 0 HB3 ASN A 25 62.349 18.962 -3.490 1.00 0.00 H new ATOM 0 HD21 ASN A 25 62.306 16.112 -3.291 1.00 0.00 H new ATOM 0 HD22 ASN A 25 63.056 15.679 -1.751 1.00 0.00 H new ATOM 359 N LYS A 26 59.172 20.412 -3.336 1.00 0.00 N ATOM 360 CA LYS A 26 58.415 21.351 -4.208 1.00 0.00 C ATOM 361 C LYS A 26 57.341 22.097 -3.402 1.00 0.00 C ATOM 362 O LYS A 26 57.246 21.975 -2.195 1.00 0.00 O ATOM 363 CB LYS A 26 57.760 20.533 -5.360 1.00 0.00 C ATOM 364 CG LYS A 26 58.771 19.946 -6.382 1.00 0.00 C ATOM 365 CD LYS A 26 59.807 18.984 -5.765 1.00 0.00 C ATOM 366 CE LYS A 26 60.680 18.389 -6.888 1.00 0.00 C ATOM 367 NZ LYS A 26 61.395 19.472 -7.621 1.00 0.00 N ATOM 0 H LYS A 26 58.704 19.519 -3.181 1.00 0.00 H new ATOM 0 HA LYS A 26 59.095 22.097 -4.620 1.00 0.00 H new ATOM 0 HB2 LYS A 26 57.183 19.716 -4.927 1.00 0.00 H new ATOM 0 HB3 LYS A 26 57.056 21.174 -5.890 1.00 0.00 H new ATOM 0 HG2 LYS A 26 58.219 19.418 -7.160 1.00 0.00 H new ATOM 0 HG3 LYS A 26 59.298 20.767 -6.867 1.00 0.00 H new ATOM 0 HD2 LYS A 26 60.431 19.515 -5.046 1.00 0.00 H new ATOM 0 HD3 LYS A 26 59.301 18.187 -5.220 1.00 0.00 H new ATOM 0 HE2 LYS A 26 61.402 17.690 -6.465 1.00 0.00 H new ATOM 0 HE3 LYS A 26 60.057 17.823 -7.580 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 62.335 19.133 -7.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 60.848 19.740 -8.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 61.502 20.300 -7.000 1.00 0.00 H new ATOM 381 N LEU A 27 56.575 22.860 -4.135 1.00 0.00 N ATOM 382 CA LEU A 27 55.456 23.679 -3.558 1.00 0.00 C ATOM 383 C LEU A 27 54.197 23.478 -4.420 1.00 0.00 C ATOM 384 O LEU A 27 53.372 24.353 -4.604 1.00 0.00 O ATOM 385 CB LEU A 27 55.789 25.207 -3.542 1.00 0.00 C ATOM 386 CG LEU A 27 57.027 25.632 -2.684 1.00 0.00 C ATOM 387 CD1 LEU A 27 58.384 25.212 -3.304 1.00 0.00 C ATOM 388 CD2 LEU A 27 57.009 27.165 -2.512 1.00 0.00 C ATOM 0 H LEU A 27 56.679 22.955 -5.145 1.00 0.00 H new ATOM 0 HA LEU A 27 55.302 23.348 -2.531 1.00 0.00 H new ATOM 0 HB2 LEU A 27 55.955 25.533 -4.569 1.00 0.00 H new ATOM 0 HB3 LEU A 27 54.915 25.745 -3.174 1.00 0.00 H new ATOM 0 HG LEU A 27 56.944 25.116 -1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 27 59.197 25.539 -2.656 1.00 0.00 H new ATOM 0 HD12 LEU A 27 58.417 24.127 -3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 27 58.494 25.674 -4.285 1.00 0.00 H new ATOM 0 HD21 LEU A 27 57.867 27.474 -1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 27 57.057 27.642 -3.491 1.00 0.00 H new ATOM 0 HD23 LEU A 27 56.090 27.464 -2.008 1.00 0.00 H new ATOM 400 N VAL A 28 54.129 22.274 -4.908 1.00 0.00 N ATOM 401 CA VAL A 28 53.020 21.777 -5.790 1.00 0.00 C ATOM 402 C VAL A 28 52.921 20.265 -5.691 1.00 0.00 C ATOM 403 O VAL A 28 53.894 19.597 -5.407 1.00 0.00 O ATOM 404 CB VAL A 28 53.261 22.128 -7.283 1.00 0.00 C ATOM 405 CG1 VAL A 28 53.167 23.650 -7.524 1.00 0.00 C ATOM 406 CG2 VAL A 28 54.690 21.686 -7.701 1.00 0.00 C ATOM 0 H VAL A 28 54.840 21.566 -4.722 1.00 0.00 H new ATOM 0 HA VAL A 28 52.105 22.261 -5.449 1.00 0.00 H new ATOM 0 HB VAL A 28 52.497 21.612 -7.865 1.00 0.00 H new ATOM 0 HG11 VAL A 28 53.341 23.863 -8.579 1.00 0.00 H new ATOM 0 HG12 VAL A 28 52.175 24.003 -7.241 1.00 0.00 H new ATOM 0 HG13 VAL A 28 53.919 24.161 -6.922 1.00 0.00 H new ATOM 0 HG21 VAL A 28 54.855 21.934 -8.749 1.00 0.00 H new ATOM 0 HG22 VAL A 28 55.426 22.204 -7.085 1.00 0.00 H new ATOM 0 HG23 VAL A 28 54.793 20.610 -7.562 1.00 0.00 H new ATOM 416 N LEU A 29 51.731 19.784 -5.941 1.00 0.00 N ATOM 417 CA LEU A 29 51.464 18.319 -5.880 1.00 0.00 C ATOM 418 C LEU A 29 52.485 17.515 -6.696 1.00 0.00 C ATOM 419 O LEU A 29 53.012 16.518 -6.245 1.00 0.00 O ATOM 420 CB LEU A 29 50.033 18.089 -6.399 1.00 0.00 C ATOM 421 CG LEU A 29 49.600 16.599 -6.217 1.00 0.00 C ATOM 422 CD1 LEU A 29 49.448 16.287 -4.705 1.00 0.00 C ATOM 423 CD2 LEU A 29 48.273 16.294 -6.928 1.00 0.00 C ATOM 0 H LEU A 29 50.922 20.354 -6.188 1.00 0.00 H new ATOM 0 HA LEU A 29 51.560 17.969 -4.852 1.00 0.00 H new ATOM 0 HB2 LEU A 29 49.340 18.740 -5.865 1.00 0.00 H new ATOM 0 HB3 LEU A 29 49.977 18.361 -7.453 1.00 0.00 H new ATOM 0 HG LEU A 29 50.373 15.973 -6.663 1.00 0.00 H new ATOM 0 HD11 LEU A 29 49.146 15.248 -4.577 1.00 0.00 H new ATOM 0 HD12 LEU A 29 50.401 16.453 -4.202 1.00 0.00 H new ATOM 0 HD13 LEU A 29 48.691 16.941 -4.273 1.00 0.00 H new ATOM 0 HD21 LEU A 29 48.010 15.247 -6.775 1.00 0.00 H new ATOM 0 HD22 LEU A 29 47.487 16.929 -6.519 1.00 0.00 H new ATOM 0 HD23 LEU A 29 48.379 16.489 -7.995 1.00 0.00 H new ATOM 435 N CYS A 30 52.710 18.012 -7.876 1.00 0.00 N ATOM 436 CA CYS A 30 53.673 17.401 -8.854 1.00 0.00 C ATOM 437 C CYS A 30 54.476 18.513 -9.534 1.00 0.00 C ATOM 438 O CYS A 30 54.011 19.629 -9.655 1.00 0.00 O ATOM 439 CB CYS A 30 52.950 16.638 -9.958 1.00 0.00 C ATOM 440 SG CYS A 30 51.912 15.206 -9.591 1.00 0.00 S ATOM 0 H CYS A 30 52.250 18.853 -8.225 1.00 0.00 H new ATOM 0 HA CYS A 30 54.312 16.717 -8.295 1.00 0.00 H new ATOM 0 HB2 CYS A 30 52.322 17.358 -10.482 1.00 0.00 H new ATOM 0 HB3 CYS A 30 53.711 16.305 -10.664 1.00 0.00 H new ATOM 445 N ASP A 31 55.659 18.155 -9.962 1.00 0.00 N ATOM 446 CA ASP A 31 56.571 19.125 -10.648 1.00 0.00 C ATOM 447 C ASP A 31 57.181 18.476 -11.873 1.00 0.00 C ATOM 448 O ASP A 31 58.317 18.683 -12.255 1.00 0.00 O ATOM 449 CB ASP A 31 57.589 19.506 -9.622 1.00 0.00 C ATOM 450 CG ASP A 31 58.589 20.567 -10.116 1.00 0.00 C ATOM 451 OD1 ASP A 31 58.128 21.664 -10.386 1.00 0.00 O ATOM 452 OD2 ASP A 31 59.756 20.219 -10.193 1.00 0.00 O ATOM 0 H ASP A 31 56.040 17.214 -9.864 1.00 0.00 H new ATOM 0 HA ASP A 31 56.057 20.015 -11.012 1.00 0.00 H new ATOM 0 HB2 ASP A 31 57.078 19.884 -8.737 1.00 0.00 H new ATOM 0 HB3 ASP A 31 58.138 18.615 -9.317 1.00 0.00 H new ATOM 457 N LYS A 32 56.320 17.686 -12.433 1.00 0.00 N ATOM 458 CA LYS A 32 56.655 16.922 -13.657 1.00 0.00 C ATOM 459 C LYS A 32 55.398 16.807 -14.538 1.00 0.00 C ATOM 460 O LYS A 32 55.450 17.091 -15.719 1.00 0.00 O ATOM 461 CB LYS A 32 57.166 15.545 -13.218 1.00 0.00 C ATOM 462 CG LYS A 32 57.625 14.812 -14.467 1.00 0.00 C ATOM 463 CD LYS A 32 58.155 13.412 -14.093 1.00 0.00 C ATOM 464 CE LYS A 32 58.622 12.678 -15.363 1.00 0.00 C ATOM 465 NZ LYS A 32 59.722 13.437 -16.023 1.00 0.00 N ATOM 0 H LYS A 32 55.373 17.534 -12.085 1.00 0.00 H new ATOM 0 HA LYS A 32 57.427 17.419 -14.245 1.00 0.00 H new ATOM 0 HB2 LYS A 32 57.988 15.648 -12.510 1.00 0.00 H new ATOM 0 HB3 LYS A 32 56.378 14.986 -12.713 1.00 0.00 H new ATOM 0 HG2 LYS A 32 56.797 14.720 -15.170 1.00 0.00 H new ATOM 0 HG3 LYS A 32 58.406 15.384 -14.968 1.00 0.00 H new ATOM 0 HD2 LYS A 32 58.982 13.502 -13.388 1.00 0.00 H new ATOM 0 HD3 LYS A 32 57.373 12.837 -13.596 1.00 0.00 H new ATOM 0 HE2 LYS A 32 58.965 11.676 -15.107 1.00 0.00 H new ATOM 0 HE3 LYS A 32 57.786 12.562 -16.053 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 60.251 12.803 -16.655 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 59.320 14.221 -16.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 60.364 13.818 -15.299 1.00 0.00 H new ATOM 479 N LYS A 33 54.313 16.396 -13.928 1.00 0.00 N ATOM 480 CA LYS A 33 53.017 16.239 -14.666 1.00 0.00 C ATOM 481 C LYS A 33 52.065 17.371 -14.293 1.00 0.00 C ATOM 482 O LYS A 33 52.188 17.962 -13.237 1.00 0.00 O ATOM 483 CB LYS A 33 52.382 14.883 -14.300 1.00 0.00 C ATOM 484 CG LYS A 33 51.033 14.656 -15.034 1.00 0.00 C ATOM 485 CD LYS A 33 51.223 14.626 -16.571 1.00 0.00 C ATOM 486 CE LYS A 33 49.861 14.411 -17.247 1.00 0.00 C ATOM 487 NZ LYS A 33 50.031 14.375 -18.726 1.00 0.00 N ATOM 0 H LYS A 33 54.268 16.159 -12.937 1.00 0.00 H new ATOM 0 HA LYS A 33 53.206 16.275 -15.739 1.00 0.00 H new ATOM 0 HB2 LYS A 33 53.073 14.079 -14.554 1.00 0.00 H new ATOM 0 HB3 LYS A 33 52.221 14.837 -13.223 1.00 0.00 H new ATOM 0 HG2 LYS A 33 50.590 13.717 -14.702 1.00 0.00 H new ATOM 0 HG3 LYS A 33 50.334 15.449 -14.768 1.00 0.00 H new ATOM 0 HD2 LYS A 33 51.668 15.561 -16.912 1.00 0.00 H new ATOM 0 HD3 LYS A 33 51.910 13.826 -16.848 1.00 0.00 H new ATOM 0 HE2 LYS A 33 49.416 13.478 -16.900 1.00 0.00 H new ATOM 0 HE3 LYS A 33 49.177 15.213 -16.970 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 49.106 14.229 -19.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 50.437 15.276 -19.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 50.669 13.595 -18.983 1.00 0.00 H new ATOM 501 N CYS A 34 51.143 17.625 -15.189 1.00 0.00 N ATOM 502 CA CYS A 34 50.148 18.702 -14.956 1.00 0.00 C ATOM 503 C CYS A 34 48.692 18.360 -15.300 1.00 0.00 C ATOM 504 O CYS A 34 48.148 18.757 -16.314 1.00 0.00 O ATOM 505 CB CYS A 34 50.560 19.931 -15.756 1.00 0.00 C ATOM 506 SG CYS A 34 52.083 20.817 -15.339 1.00 0.00 S ATOM 0 H CYS A 34 51.041 17.127 -16.073 1.00 0.00 H new ATOM 0 HA CYS A 34 50.158 18.870 -13.879 1.00 0.00 H new ATOM 0 HB2 CYS A 34 50.638 19.627 -16.800 1.00 0.00 H new ATOM 0 HB3 CYS A 34 49.741 20.648 -15.693 1.00 0.00 H new ATOM 511 N ASN A 35 48.115 17.611 -14.405 1.00 0.00 N ATOM 512 CA ASN A 35 46.682 17.189 -14.566 1.00 0.00 C ATOM 513 C ASN A 35 45.905 18.383 -13.976 1.00 0.00 C ATOM 514 O ASN A 35 46.233 18.833 -12.894 1.00 0.00 O ATOM 515 CB ASN A 35 46.279 15.939 -13.714 1.00 0.00 C ATOM 516 CG ASN A 35 47.150 14.691 -13.925 1.00 0.00 C ATOM 517 OD1 ASN A 35 47.062 13.742 -13.027 1.00 0.00 O flip ATOM 518 ND2 ASN A 35 47.895 14.567 -14.875 1.00 0.00 N flip ATOM 0 H ASN A 35 48.571 17.267 -13.560 1.00 0.00 H new ATOM 0 HA ASN A 35 46.488 16.930 -15.607 1.00 0.00 H new ATOM 0 HB2 ASN A 35 46.314 16.212 -12.659 1.00 0.00 H new ATOM 0 HB3 ASN A 35 45.245 15.683 -13.942 1.00 0.00 H new ATOM 0 HD21 ASN A 35 47.960 15.309 -15.572 1.00 0.00 H new ATOM 0 HD22 ASN A 35 48.456 13.721 -14.976 1.00 0.00 H new ATOM 525 N GLN A 36 44.914 18.875 -14.677 1.00 0.00 N ATOM 526 CA GLN A 36 44.121 20.035 -14.149 1.00 0.00 C ATOM 527 C GLN A 36 43.053 19.418 -13.257 1.00 0.00 C ATOM 528 O GLN A 36 41.899 19.267 -13.611 1.00 0.00 O ATOM 529 CB GLN A 36 43.512 20.799 -15.349 1.00 0.00 C ATOM 530 CG GLN A 36 44.646 21.285 -16.275 1.00 0.00 C ATOM 531 CD GLN A 36 44.041 22.071 -17.442 1.00 0.00 C ATOM 532 OE1 GLN A 36 43.721 21.526 -18.480 1.00 0.00 O ATOM 533 NE2 GLN A 36 43.866 23.358 -17.311 1.00 0.00 N ATOM 0 H GLN A 36 44.618 18.527 -15.589 1.00 0.00 H new ATOM 0 HA GLN A 36 44.715 20.752 -13.582 1.00 0.00 H new ATOM 0 HB2 GLN A 36 42.831 20.150 -15.900 1.00 0.00 H new ATOM 0 HB3 GLN A 36 42.927 21.648 -14.995 1.00 0.00 H new ATOM 0 HG2 GLN A 36 45.341 21.914 -15.719 1.00 0.00 H new ATOM 0 HG3 GLN A 36 45.215 20.434 -16.650 1.00 0.00 H new ATOM 0 HE21 GLN A 36 44.132 23.823 -16.443 1.00 0.00 H new ATOM 0 HE22 GLN A 36 43.463 23.898 -18.077 1.00 0.00 H new ATOM 542 N ARG A 37 43.550 19.088 -12.096 1.00 0.00 N ATOM 543 CA ARG A 37 42.754 18.447 -11.009 1.00 0.00 C ATOM 544 C ARG A 37 43.152 19.146 -9.700 1.00 0.00 C ATOM 545 O ARG A 37 43.583 20.282 -9.725 1.00 0.00 O ATOM 546 CB ARG A 37 43.130 16.954 -11.007 1.00 0.00 C ATOM 547 CG ARG A 37 42.893 16.323 -12.407 1.00 0.00 C ATOM 548 CD ARG A 37 41.398 16.263 -12.778 1.00 0.00 C ATOM 549 NE ARG A 37 40.696 15.387 -11.789 1.00 0.00 N ATOM 550 CZ ARG A 37 39.463 14.990 -11.982 1.00 0.00 C ATOM 551 NH1 ARG A 37 38.803 15.353 -13.050 1.00 0.00 N ATOM 552 NH2 ARG A 37 38.920 14.225 -11.078 1.00 0.00 N ATOM 0 H ARG A 37 44.526 19.246 -11.846 1.00 0.00 H new ATOM 0 HA ARG A 37 41.675 18.536 -11.139 1.00 0.00 H new ATOM 0 HB2 ARG A 37 44.176 16.838 -10.723 1.00 0.00 H new ATOM 0 HB3 ARG A 37 42.537 16.426 -10.260 1.00 0.00 H new ATOM 0 HG2 ARG A 37 43.428 16.902 -13.159 1.00 0.00 H new ATOM 0 HG3 ARG A 37 43.310 15.316 -12.424 1.00 0.00 H new ATOM 0 HD2 ARG A 37 40.966 17.264 -12.771 1.00 0.00 H new ATOM 0 HD3 ARG A 37 41.274 15.870 -13.787 1.00 0.00 H new ATOM 0 HE ARG A 37 41.189 15.092 -10.946 1.00 0.00 H new ATOM 0 HH11 ARG A 37 39.248 15.952 -13.745 1.00 0.00 H new ATOM 0 HH12 ARG A 37 37.843 15.037 -13.188 1.00 0.00 H new ATOM 0 HH21 ARG A 37 39.454 13.954 -10.252 1.00 0.00 H new ATOM 0 HH22 ARG A 37 37.961 13.897 -11.196 1.00 0.00 H new ATOM 566 N CYS A 38 43.001 18.457 -8.595 1.00 0.00 N ATOM 567 CA CYS A 38 43.368 19.063 -7.279 1.00 0.00 C ATOM 568 C CYS A 38 44.824 18.722 -6.900 1.00 0.00 C ATOM 569 O CYS A 38 45.464 17.922 -7.555 1.00 0.00 O ATOM 570 CB CYS A 38 42.432 18.536 -6.184 1.00 0.00 C ATOM 571 SG CYS A 38 42.751 19.319 -4.586 1.00 0.00 S ATOM 0 H CYS A 38 42.640 17.504 -8.548 1.00 0.00 H new ATOM 0 HA CYS A 38 43.270 20.145 -7.367 1.00 0.00 H new ATOM 0 HB2 CYS A 38 41.397 18.715 -6.475 1.00 0.00 H new ATOM 0 HB3 CYS A 38 42.555 17.457 -6.090 1.00 0.00 H new ATOM 576 N GLY A 39 45.291 19.349 -5.848 1.00 0.00 N ATOM 577 CA GLY A 39 46.682 19.138 -5.343 1.00 0.00 C ATOM 578 C GLY A 39 46.944 20.027 -4.122 1.00 0.00 C ATOM 579 O GLY A 39 46.320 21.061 -3.984 1.00 0.00 O ATOM 0 H GLY A 39 44.748 20.018 -5.303 1.00 0.00 H new ATOM 0 HA2 GLY A 39 46.825 18.091 -5.076 1.00 0.00 H new ATOM 0 HA3 GLY A 39 47.401 19.367 -6.130 1.00 0.00 H new ATOM 583 N CYS A 40 47.856 19.605 -3.273 1.00 0.00 N ATOM 584 CA CYS A 40 48.186 20.399 -2.049 1.00 0.00 C ATOM 585 C CYS A 40 48.457 21.862 -2.341 1.00 0.00 C ATOM 586 O CYS A 40 48.920 22.222 -3.403 1.00 0.00 O ATOM 587 CB CYS A 40 49.426 19.844 -1.346 1.00 0.00 C ATOM 588 SG CYS A 40 49.331 18.187 -0.639 1.00 0.00 S ATOM 0 H CYS A 40 48.386 18.740 -3.379 1.00 0.00 H new ATOM 0 HA CYS A 40 47.303 20.317 -1.416 1.00 0.00 H new ATOM 0 HB2 CYS A 40 50.248 19.855 -2.062 1.00 0.00 H new ATOM 0 HB3 CYS A 40 49.692 20.534 -0.545 1.00 0.00 H new ATOM 593 N ILE A 41 48.156 22.651 -1.351 1.00 0.00 N ATOM 594 CA ILE A 41 48.350 24.126 -1.456 1.00 0.00 C ATOM 595 C ILE A 41 49.859 24.398 -1.558 1.00 0.00 C ATOM 596 O ILE A 41 50.678 23.547 -1.267 1.00 0.00 O ATOM 597 CB ILE A 41 47.729 24.774 -0.196 1.00 0.00 C ATOM 598 CG1 ILE A 41 46.249 24.271 -0.063 1.00 0.00 C ATOM 599 CG2 ILE A 41 47.710 26.315 -0.369 1.00 0.00 C ATOM 600 CD1 ILE A 41 45.602 24.724 1.251 1.00 0.00 C ATOM 0 H ILE A 41 47.778 22.334 -0.459 1.00 0.00 H new ATOM 0 HA ILE A 41 47.866 24.549 -2.336 1.00 0.00 H new ATOM 0 HB ILE A 41 48.310 24.507 0.687 1.00 0.00 H new ATOM 0 HG12 ILE A 41 45.663 24.644 -0.903 1.00 0.00 H new ATOM 0 HG13 ILE A 41 46.230 23.183 -0.120 1.00 0.00 H new ATOM 0 HG21 ILE A 41 47.273 26.775 0.517 1.00 0.00 H new ATOM 0 HG22 ILE A 41 48.729 26.679 -0.502 1.00 0.00 H new ATOM 0 HG23 ILE A 41 47.115 26.576 -1.244 1.00 0.00 H new ATOM 0 HD11 ILE A 41 44.578 24.353 1.299 1.00 0.00 H new ATOM 0 HD12 ILE A 41 46.172 24.329 2.092 1.00 0.00 H new ATOM 0 HD13 ILE A 41 45.596 25.813 1.297 1.00 0.00 H new ATOM 612 N SER A 42 50.163 25.597 -1.972 1.00 0.00 N ATOM 613 CA SER A 42 51.583 26.023 -2.130 1.00 0.00 C ATOM 614 C SER A 42 52.182 26.263 -0.744 1.00 0.00 C ATOM 615 O SER A 42 51.979 27.293 -0.130 1.00 0.00 O ATOM 616 CB SER A 42 51.613 27.308 -2.983 1.00 0.00 C ATOM 617 OG SER A 42 52.993 27.620 -3.104 1.00 0.00 O ATOM 0 H SER A 42 49.476 26.312 -2.212 1.00 0.00 H new ATOM 0 HA SER A 42 52.173 25.255 -2.631 1.00 0.00 H new ATOM 0 HB2 SER A 42 51.155 27.148 -3.959 1.00 0.00 H new ATOM 0 HB3 SER A 42 51.063 28.117 -2.502 1.00 0.00 H new ATOM 0 HG SER A 42 53.099 28.433 -3.640 1.00 0.00 H new ATOM 623 N GLY A 43 52.906 25.266 -0.311 1.00 0.00 N ATOM 624 CA GLY A 43 53.576 25.299 1.020 1.00 0.00 C ATOM 625 C GLY A 43 53.203 24.043 1.810 1.00 0.00 C ATOM 626 O GLY A 43 53.882 23.702 2.757 1.00 0.00 O ATOM 0 H GLY A 43 53.064 24.408 -0.839 1.00 0.00 H new ATOM 0 HA2 GLY A 43 54.657 25.354 0.894 1.00 0.00 H new ATOM 0 HA3 GLY A 43 53.273 26.190 1.569 1.00 0.00 H new ATOM 630 N THR A 44 52.137 23.396 1.398 1.00 0.00 N ATOM 631 CA THR A 44 51.680 22.158 2.094 1.00 0.00 C ATOM 632 C THR A 44 51.975 20.916 1.263 1.00 0.00 C ATOM 633 O THR A 44 52.060 20.950 0.051 1.00 0.00 O ATOM 634 CB THR A 44 50.150 22.196 2.365 1.00 0.00 C ATOM 635 OG1 THR A 44 49.488 22.276 1.107 1.00 0.00 O ATOM 636 CG2 THR A 44 49.738 23.471 3.076 1.00 0.00 C ATOM 0 H THR A 44 51.563 23.678 0.603 1.00 0.00 H new ATOM 0 HA THR A 44 52.225 22.114 3.037 1.00 0.00 H new ATOM 0 HB THR A 44 49.900 21.317 2.959 1.00 0.00 H new ATOM 0 HG1 THR A 44 50.118 22.592 0.426 1.00 0.00 H new ATOM 0 HG21 THR A 44 48.662 23.460 3.248 1.00 0.00 H new ATOM 0 HG22 THR A 44 50.257 23.539 4.032 1.00 0.00 H new ATOM 0 HG23 THR A 44 49.999 24.332 2.460 1.00 0.00 H new ATOM 644 N VAL A 45 52.116 19.859 2.008 1.00 0.00 N ATOM 645 CA VAL A 45 52.402 18.504 1.469 1.00 0.00 C ATOM 646 C VAL A 45 51.353 17.542 2.008 1.00 0.00 C ATOM 647 O VAL A 45 51.047 17.564 3.183 1.00 0.00 O ATOM 648 CB VAL A 45 53.804 17.997 1.911 1.00 0.00 C ATOM 649 CG1 VAL A 45 54.904 18.779 1.236 1.00 0.00 C ATOM 650 CG2 VAL A 45 54.046 18.153 3.426 1.00 0.00 C ATOM 0 H VAL A 45 52.040 19.884 3.025 1.00 0.00 H new ATOM 0 HA VAL A 45 52.380 18.554 0.380 1.00 0.00 H new ATOM 0 HB VAL A 45 53.822 16.944 1.631 1.00 0.00 H new ATOM 0 HG11 VAL A 45 55.873 18.402 1.564 1.00 0.00 H new ATOM 0 HG12 VAL A 45 54.819 18.668 0.155 1.00 0.00 H new ATOM 0 HG13 VAL A 45 54.816 19.833 1.500 1.00 0.00 H new ATOM 0 HG21 VAL A 45 55.040 17.783 3.676 1.00 0.00 H new ATOM 0 HG22 VAL A 45 53.971 19.205 3.700 1.00 0.00 H new ATOM 0 HG23 VAL A 45 53.298 17.581 3.975 1.00 0.00 H new ATOM 660 N LEU A 46 50.835 16.727 1.127 1.00 0.00 N ATOM 661 CA LEU A 46 49.796 15.729 1.510 1.00 0.00 C ATOM 662 C LEU A 46 50.420 14.875 2.623 1.00 0.00 C ATOM 663 O LEU A 46 51.317 14.099 2.358 1.00 0.00 O ATOM 664 CB LEU A 46 49.457 14.902 0.249 1.00 0.00 C ATOM 665 CG LEU A 46 48.319 13.884 0.507 1.00 0.00 C ATOM 666 CD1 LEU A 46 47.007 14.637 0.848 1.00 0.00 C ATOM 667 CD2 LEU A 46 48.109 13.023 -0.757 1.00 0.00 C ATOM 0 H LEU A 46 51.094 16.712 0.141 1.00 0.00 H new ATOM 0 HA LEU A 46 48.869 16.171 1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 46 49.165 15.575 -0.557 1.00 0.00 H new ATOM 0 HB3 LEU A 46 50.348 14.371 -0.086 1.00 0.00 H new ATOM 0 HG LEU A 46 48.590 13.243 1.346 1.00 0.00 H new ATOM 0 HD11 LEU A 46 46.210 13.916 1.028 1.00 0.00 H new ATOM 0 HD12 LEU A 46 47.157 15.243 1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 46 46.730 15.282 0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 46 47.308 12.305 -0.579 1.00 0.00 H new ATOM 0 HD22 LEU A 46 47.840 13.666 -1.595 1.00 0.00 H new ATOM 0 HD23 LEU A 46 49.030 12.489 -0.991 1.00 0.00 H new ATOM 679 N LYS A 47 49.910 15.078 3.815 1.00 0.00 N ATOM 680 CA LYS A 47 50.355 14.371 5.064 1.00 0.00 C ATOM 681 C LYS A 47 51.177 13.083 4.854 1.00 0.00 C ATOM 682 O LYS A 47 52.213 12.917 5.470 1.00 0.00 O ATOM 683 CB LYS A 47 49.076 14.088 5.885 1.00 0.00 C ATOM 684 CG LYS A 47 49.400 13.338 7.188 1.00 0.00 C ATOM 685 CD LYS A 47 48.094 13.112 7.980 1.00 0.00 C ATOM 686 CE LYS A 47 48.400 12.359 9.288 1.00 0.00 C ATOM 687 NZ LYS A 47 49.333 13.153 10.137 1.00 0.00 N ATOM 0 H LYS A 47 49.157 15.746 3.982 1.00 0.00 H new ATOM 0 HA LYS A 47 51.058 15.023 5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 47 48.577 15.028 6.119 1.00 0.00 H new ATOM 0 HB3 LYS A 47 48.381 13.498 5.287 1.00 0.00 H new ATOM 0 HG2 LYS A 47 49.874 12.382 6.964 1.00 0.00 H new ATOM 0 HG3 LYS A 47 50.108 13.912 7.786 1.00 0.00 H new ATOM 0 HD2 LYS A 47 47.623 14.069 8.203 1.00 0.00 H new ATOM 0 HD3 LYS A 47 47.387 12.541 7.378 1.00 0.00 H new ATOM 0 HE2 LYS A 47 47.474 12.170 9.832 1.00 0.00 H new ATOM 0 HE3 LYS A 47 48.841 11.388 9.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 49.308 12.792 11.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 50.299 13.070 9.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 49.044 14.152 10.130 1.00 0.00 H new ATOM 701 N SER A 48 50.695 12.216 4.001 1.00 0.00 N ATOM 702 CA SER A 48 51.416 10.934 3.720 1.00 0.00 C ATOM 703 C SER A 48 51.357 10.609 2.236 1.00 0.00 C ATOM 704 O SER A 48 50.777 11.345 1.461 1.00 0.00 O ATOM 705 CB SER A 48 50.761 9.802 4.535 1.00 0.00 C ATOM 706 OG SER A 48 50.907 10.213 5.886 1.00 0.00 O ATOM 0 H SER A 48 49.826 12.341 3.482 1.00 0.00 H new ATOM 0 HA SER A 48 52.462 11.036 4.007 1.00 0.00 H new ATOM 0 HB2 SER A 48 49.712 9.676 4.269 1.00 0.00 H new ATOM 0 HB3 SER A 48 51.253 8.846 4.355 1.00 0.00 H new ATOM 0 HG SER A 48 50.510 9.540 6.477 1.00 0.00 H new ATOM 712 N LYS A 49 51.978 9.496 1.922 1.00 0.00 N ATOM 713 CA LYS A 49 52.065 8.956 0.527 1.00 0.00 C ATOM 714 C LYS A 49 50.751 9.140 -0.245 1.00 0.00 C ATOM 715 O LYS A 49 50.758 9.272 -1.455 1.00 0.00 O ATOM 716 CB LYS A 49 52.436 7.460 0.632 1.00 0.00 C ATOM 717 CG LYS A 49 52.590 6.827 -0.771 1.00 0.00 C ATOM 718 CD LYS A 49 52.984 5.343 -0.615 1.00 0.00 C ATOM 719 CE LYS A 49 53.147 4.695 -2.003 1.00 0.00 C ATOM 720 NZ LYS A 49 51.864 4.762 -2.759 1.00 0.00 N ATOM 0 H LYS A 49 52.451 8.913 2.612 1.00 0.00 H new ATOM 0 HA LYS A 49 52.823 9.505 -0.031 1.00 0.00 H new ATOM 0 HB2 LYS A 49 53.367 7.351 1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 49 51.666 6.929 1.192 1.00 0.00 H new ATOM 0 HG2 LYS A 49 51.656 6.912 -1.326 1.00 0.00 H new ATOM 0 HG3 LYS A 49 53.350 7.360 -1.343 1.00 0.00 H new ATOM 0 HD2 LYS A 49 53.915 5.262 -0.055 1.00 0.00 H new ATOM 0 HD3 LYS A 49 52.221 4.813 -0.044 1.00 0.00 H new ATOM 0 HE2 LYS A 49 53.932 5.206 -2.560 1.00 0.00 H new ATOM 0 HE3 LYS A 49 53.458 3.656 -1.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 51.898 4.100 -3.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 51.077 4.504 -2.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 51.720 5.729 -3.114 1.00 0.00 H new ATOM 734 N ASP A 50 49.668 9.147 0.492 1.00 0.00 N ATOM 735 CA ASP A 50 48.324 9.316 -0.140 1.00 0.00 C ATOM 736 C ASP A 50 47.251 9.630 0.923 1.00 0.00 C ATOM 737 O ASP A 50 46.285 8.908 1.081 1.00 0.00 O ATOM 738 CB ASP A 50 47.986 8.004 -0.917 1.00 0.00 C ATOM 739 CG ASP A 50 46.639 8.144 -1.653 1.00 0.00 C ATOM 740 OD1 ASP A 50 46.587 8.987 -2.535 1.00 0.00 O ATOM 741 OD2 ASP A 50 45.738 7.402 -1.297 1.00 0.00 O ATOM 0 H ASP A 50 49.657 9.043 1.507 1.00 0.00 H new ATOM 0 HA ASP A 50 48.338 10.159 -0.831 1.00 0.00 H new ATOM 0 HB2 ASP A 50 48.778 7.785 -1.634 1.00 0.00 H new ATOM 0 HB3 ASP A 50 47.942 7.164 -0.223 1.00 0.00 H new ATOM 746 N SER A 51 47.456 10.711 1.635 1.00 0.00 N ATOM 747 CA SER A 51 46.481 11.123 2.696 1.00 0.00 C ATOM 748 C SER A 51 45.295 11.849 2.008 1.00 0.00 C ATOM 749 O SER A 51 44.966 11.544 0.878 1.00 0.00 O ATOM 750 CB SER A 51 47.259 12.026 3.677 1.00 0.00 C ATOM 751 OG SER A 51 46.368 12.283 4.753 1.00 0.00 O ATOM 0 H SER A 51 48.260 11.329 1.527 1.00 0.00 H new ATOM 0 HA SER A 51 46.061 10.285 3.252 1.00 0.00 H new ATOM 0 HB2 SER A 51 48.165 11.533 4.029 1.00 0.00 H new ATOM 0 HB3 SER A 51 47.568 12.953 3.194 1.00 0.00 H new ATOM 0 HG SER A 51 46.584 11.693 5.505 1.00 0.00 H new ATOM 757 N SER A 52 44.686 12.779 2.699 1.00 0.00 N ATOM 758 CA SER A 52 43.528 13.555 2.152 1.00 0.00 C ATOM 759 C SER A 52 43.455 14.937 2.828 1.00 0.00 C ATOM 760 O SER A 52 42.411 15.558 2.883 1.00 0.00 O ATOM 761 CB SER A 52 42.239 12.751 2.413 1.00 0.00 C ATOM 762 OG SER A 52 42.178 12.607 3.825 1.00 0.00 O ATOM 0 H SER A 52 44.951 13.041 3.648 1.00 0.00 H new ATOM 0 HA SER A 52 43.649 13.712 1.080 1.00 0.00 H new ATOM 0 HB2 SER A 52 41.363 13.275 2.031 1.00 0.00 H new ATOM 0 HB3 SER A 52 42.272 11.780 1.918 1.00 0.00 H new ATOM 0 HG SER A 52 41.374 12.102 4.068 1.00 0.00 H new ATOM 768 N GLU A 53 44.584 15.369 3.328 1.00 0.00 N ATOM 769 CA GLU A 53 44.682 16.694 4.016 1.00 0.00 C ATOM 770 C GLU A 53 46.189 17.005 3.974 1.00 0.00 C ATOM 771 O GLU A 53 46.990 16.201 4.415 1.00 0.00 O ATOM 772 CB GLU A 53 44.164 16.537 5.467 1.00 0.00 C ATOM 773 CG GLU A 53 43.925 17.911 6.150 1.00 0.00 C ATOM 774 CD GLU A 53 45.193 18.776 6.225 1.00 0.00 C ATOM 775 OE1 GLU A 53 46.184 18.259 6.707 1.00 0.00 O ATOM 776 OE2 GLU A 53 45.098 19.915 5.796 1.00 0.00 O ATOM 0 H GLU A 53 45.461 14.849 3.288 1.00 0.00 H new ATOM 0 HA GLU A 53 44.094 17.491 3.560 1.00 0.00 H new ATOM 0 HB2 GLU A 53 43.234 15.968 5.461 1.00 0.00 H new ATOM 0 HB3 GLU A 53 44.885 15.963 6.049 1.00 0.00 H new ATOM 0 HG2 GLU A 53 43.154 18.453 5.602 1.00 0.00 H new ATOM 0 HG3 GLU A 53 43.544 17.747 7.158 1.00 0.00 H new ATOM 783 N CYS A 54 46.533 18.153 3.449 1.00 0.00 N ATOM 784 CA CYS A 54 47.970 18.551 3.353 1.00 0.00 C ATOM 785 C CYS A 54 48.386 19.482 4.500 1.00 0.00 C ATOM 786 O CYS A 54 47.666 20.380 4.888 1.00 0.00 O ATOM 787 CB CYS A 54 48.185 19.251 2.017 1.00 0.00 C ATOM 788 SG CYS A 54 47.683 18.380 0.511 1.00 0.00 S ATOM 0 H CYS A 54 45.874 18.838 3.079 1.00 0.00 H new ATOM 0 HA CYS A 54 48.586 17.655 3.426 1.00 0.00 H new ATOM 0 HB2 CYS A 54 47.651 20.200 2.048 1.00 0.00 H new ATOM 0 HB3 CYS A 54 49.246 19.485 1.930 1.00 0.00 H new ATOM 793 N VAL A 55 49.565 19.207 4.987 1.00 0.00 N ATOM 794 CA VAL A 55 50.199 19.967 6.108 1.00 0.00 C ATOM 795 C VAL A 55 51.558 20.496 5.664 1.00 0.00 C ATOM 796 O VAL A 55 52.221 19.841 4.890 1.00 0.00 O ATOM 797 CB VAL A 55 50.407 19.043 7.330 1.00 0.00 C ATOM 798 CG1 VAL A 55 49.056 18.632 7.927 1.00 0.00 C ATOM 799 CG2 VAL A 55 51.111 17.729 6.895 1.00 0.00 C ATOM 0 H VAL A 55 50.145 18.446 4.635 1.00 0.00 H new ATOM 0 HA VAL A 55 49.543 20.794 6.381 1.00 0.00 H new ATOM 0 HB VAL A 55 51.006 19.593 8.056 1.00 0.00 H new ATOM 0 HG11 VAL A 55 49.221 17.982 8.786 1.00 0.00 H new ATOM 0 HG12 VAL A 55 48.513 19.522 8.244 1.00 0.00 H new ATOM 0 HG13 VAL A 55 48.473 18.100 7.176 1.00 0.00 H new ATOM 0 HG21 VAL A 55 51.252 17.087 7.764 1.00 0.00 H new ATOM 0 HG22 VAL A 55 50.495 17.213 6.158 1.00 0.00 H new ATOM 0 HG23 VAL A 55 52.081 17.964 6.456 1.00 0.00 H new ATOM 809 N HIS A 56 51.951 21.647 6.153 1.00 0.00 N ATOM 810 CA HIS A 56 53.285 22.199 5.748 1.00 0.00 C ATOM 811 C HIS A 56 54.381 21.272 6.310 1.00 0.00 C ATOM 812 O HIS A 56 54.120 20.524 7.233 1.00 0.00 O ATOM 813 CB HIS A 56 53.460 23.616 6.324 1.00 0.00 C ATOM 814 CG HIS A 56 52.368 24.541 5.785 1.00 0.00 C ATOM 815 ND1 HIS A 56 51.092 24.805 6.255 1.00 0.00 N flip ATOM 816 CD2 HIS A 56 52.476 25.277 4.728 1.00 0.00 C flip ATOM 817 CE1 HIS A 56 50.493 25.680 5.471 1.00 0.00 C flip ATOM 818 NE2 HIS A 56 51.381 25.942 4.543 1.00 0.00 N flip ATOM 0 H HIS A 56 51.417 22.222 6.805 1.00 0.00 H new ATOM 0 HA HIS A 56 53.355 22.252 4.662 1.00 0.00 H new ATOM 0 HB2 HIS A 56 53.415 23.583 7.413 1.00 0.00 H new ATOM 0 HB3 HIS A 56 54.442 24.006 6.058 1.00 0.00 H new ATOM 0 HD2 HIS A 56 53.349 25.329 4.094 1.00 0.00 H new ATOM 0 HE1 HIS A 56 49.498 26.088 5.571 1.00 0.00 H new ATOM 0 HE2 HIS A 56 51.228 26.590 3.770 1.00 0.00 H new ATOM 826 N PRO A 57 55.570 21.333 5.749 1.00 0.00 N ATOM 827 CA PRO A 57 56.723 20.572 6.274 1.00 0.00 C ATOM 828 C PRO A 57 56.961 20.839 7.772 1.00 0.00 C ATOM 829 O PRO A 57 57.477 19.987 8.470 1.00 0.00 O ATOM 830 CB PRO A 57 57.905 21.079 5.417 1.00 0.00 C ATOM 831 CG PRO A 57 57.422 22.333 4.782 1.00 0.00 C ATOM 832 CD PRO A 57 55.962 22.120 4.564 1.00 0.00 C ATOM 0 HA PRO A 57 56.575 19.494 6.207 1.00 0.00 H new ATOM 0 HB2 PRO A 57 58.786 21.264 6.032 1.00 0.00 H new ATOM 0 HB3 PRO A 57 58.190 20.343 4.666 1.00 0.00 H new ATOM 0 HG2 PRO A 57 57.603 23.195 5.424 1.00 0.00 H new ATOM 0 HG3 PRO A 57 57.938 22.522 3.841 1.00 0.00 H new ATOM 0 HD2 PRO A 57 55.419 23.063 4.506 1.00 0.00 H new ATOM 0 HD3 PRO A 57 55.765 21.582 3.637 1.00 0.00 H new ATOM 840 N SER A 58 56.566 22.015 8.195 1.00 0.00 N ATOM 841 CA SER A 58 56.725 22.426 9.624 1.00 0.00 C ATOM 842 C SER A 58 55.811 21.664 10.595 1.00 0.00 C ATOM 843 O SER A 58 56.083 21.642 11.781 1.00 0.00 O ATOM 844 CB SER A 58 56.477 23.954 9.695 1.00 0.00 C ATOM 845 OG SER A 58 55.195 24.163 9.125 1.00 0.00 O ATOM 0 H SER A 58 56.132 22.720 7.599 1.00 0.00 H new ATOM 0 HA SER A 58 57.734 22.174 9.949 1.00 0.00 H new ATOM 0 HB2 SER A 58 56.510 24.308 10.725 1.00 0.00 H new ATOM 0 HB3 SER A 58 57.243 24.501 9.146 1.00 0.00 H new ATOM 0 HG SER A 58 55.273 24.767 8.357 1.00 0.00 H new ATOM 851 N LYS A 59 54.765 21.065 10.083 1.00 0.00 N ATOM 852 CA LYS A 59 53.822 20.292 10.955 1.00 0.00 C ATOM 853 C LYS A 59 54.152 18.812 10.815 1.00 0.00 C ATOM 854 O LYS A 59 54.038 18.064 11.768 1.00 0.00 O ATOM 855 CB LYS A 59 52.347 20.480 10.540 1.00 0.00 C ATOM 856 CG LYS A 59 51.829 21.915 10.761 1.00 0.00 C ATOM 857 CD LYS A 59 52.497 22.920 9.839 1.00 0.00 C ATOM 858 CE LYS A 59 51.875 24.310 10.073 1.00 0.00 C ATOM 859 NZ LYS A 59 52.520 25.322 9.190 1.00 0.00 N ATOM 0 H LYS A 59 54.521 21.077 9.093 1.00 0.00 H new ATOM 0 HA LYS A 59 53.941 20.654 11.976 1.00 0.00 H new ATOM 0 HB2 LYS A 59 52.237 20.220 9.487 1.00 0.00 H new ATOM 0 HB3 LYS A 59 51.726 19.786 11.106 1.00 0.00 H new ATOM 0 HG2 LYS A 59 50.751 21.938 10.599 1.00 0.00 H new ATOM 0 HG3 LYS A 59 52.002 22.205 11.797 1.00 0.00 H new ATOM 0 HD2 LYS A 59 53.570 22.951 10.031 1.00 0.00 H new ATOM 0 HD3 LYS A 59 52.367 22.620 8.799 1.00 0.00 H new ATOM 0 HE2 LYS A 59 50.804 24.274 9.874 1.00 0.00 H new ATOM 0 HE3 LYS A 59 51.996 24.599 11.117 1.00 0.00 H new ATOM 0 HZ1 LYS A 59 52.457 26.261 9.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 59 53.520 25.073 9.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 59 52.034 25.340 8.270 1.00 0.00 H new ATOM 873 N CYS A 60 54.552 18.438 9.621 1.00 0.00 N ATOM 874 CA CYS A 60 54.911 17.014 9.353 1.00 0.00 C ATOM 875 C CYS A 60 55.912 16.473 10.398 1.00 0.00 C ATOM 876 O CYS A 60 56.870 17.186 10.654 1.00 0.00 O ATOM 877 CB CYS A 60 55.539 16.892 7.957 1.00 0.00 C ATOM 878 SG CYS A 60 54.565 17.105 6.449 1.00 0.00 S ATOM 879 OXT CYS A 60 55.658 15.381 10.880 1.00 0.00 O ATOM 0 H CYS A 60 54.644 19.063 8.820 1.00 0.00 H new ATOM 0 HA CYS A 60 53.995 16.426 9.413 1.00 0.00 H new ATOM 0 HB2 CYS A 60 56.351 17.618 7.913 1.00 0.00 H new ATOM 0 HB3 CYS A 60 55.993 15.903 7.901 1.00 0.00 H new TER 884 CYS A 60