USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 450 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 34 CYS SG : rot 18:sc= 1.17 USER MOD Set 1.2: A 37 GLN :FLIP amide:sc= -0.71 F(o=-5.5!,f=0.46) USER MOD Set 2.1: A 6 GLN :FLIP amide:sc= 0.177 F(o=-4,f=-3.4) USER MOD Set 2.2: A 27 ASN : amide:sc= -3.59 K(o=-3.4,f=-4.4!) USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ -105:sc= 0.283 (180deg=-0.179) USER MOD Single : A 21 SER OG : rot 43:sc= 1.21 USER MOD Single : A 31 GLN : amide:sc= -2.61! C(o=-2.6!,f=-3.5!) USER MOD Single : A 32 GLN :FLIP amide:sc= -1.22 F(o=-3.3!,f=-1.2) USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 62:sc= 0.714 USER MOD Single : A 44 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 TYR OH : rot 94:sc= -6.9! USER MOD Single : A 50 SER OG : rot -100:sc= -1.49 USER MOD Single : A 52 HIS :FLIP no HD1:sc= -0.618 F(o=-1.8,f=-0.62) USER MOD Single : A 56 THR OG1 : rot 180:sc= -0.213 USER MOD Single : A 58 THR OG1 : rot 93:sc= 1.23 USER MOD Single : A 59 SER OG : rot 180:sc= 0 USER MOD Single : A 66 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 23 N GLN A 3 10.568 3.791 -4.228 1.00 0.00 N ATOM 24 CA GLN A 3 9.900 4.985 -4.734 1.00 0.00 C ATOM 25 C GLN A 3 8.384 4.820 -4.695 1.00 0.00 C ATOM 26 O GLN A 3 7.869 3.704 -4.760 1.00 0.00 O ATOM 27 CB GLN A 3 10.356 5.281 -6.164 1.00 0.00 C ATOM 28 CG GLN A 3 10.342 6.761 -6.513 1.00 0.00 C ATOM 29 CD GLN A 3 11.735 7.354 -6.596 1.00 0.00 C ATOM 30 OE1 GLN A 3 12.503 7.301 -5.636 1.00 0.00 O ATOM 31 NE2 GLN A 3 12.067 7.926 -7.748 1.00 0.00 N ATOM 0 HA GLN A 3 10.172 5.823 -4.092 1.00 0.00 H new ATOM 0 HB2 GLN A 3 11.365 4.893 -6.302 1.00 0.00 H new ATOM 0 HB3 GLN A 3 9.711 4.746 -6.860 1.00 0.00 H new ATOM 0 HG2 GLN A 3 9.834 6.901 -7.467 1.00 0.00 H new ATOM 0 HG3 GLN A 3 9.765 7.302 -5.763 1.00 0.00 H new ATOM 0 HE21 GLN A 3 11.399 7.947 -8.518 1.00 0.00 H new ATOM 0 HE22 GLN A 3 12.990 8.344 -7.862 1.00 0.00 H new ATOM 40 N ALA A 4 7.676 5.939 -4.589 1.00 0.00 N ATOM 41 CA ALA A 4 6.220 5.922 -4.541 1.00 0.00 C ATOM 42 C ALA A 4 5.628 5.419 -5.854 1.00 0.00 C ATOM 43 O ALA A 4 4.529 4.865 -5.878 1.00 0.00 O ATOM 44 CB ALA A 4 5.687 7.310 -4.215 1.00 0.00 C ATOM 0 H ALA A 4 8.088 6.870 -4.535 1.00 0.00 H new ATOM 0 HA ALA A 4 5.917 5.233 -3.753 1.00 0.00 H new ATOM 0 HB1 ALA A 4 4.598 7.283 -4.182 1.00 0.00 H new ATOM 0 HB2 ALA A 4 6.071 7.629 -3.246 1.00 0.00 H new ATOM 0 HB3 ALA A 4 6.010 8.013 -4.983 1.00 0.00 H new ATOM 50 N SER A 5 6.362 5.614 -6.946 1.00 0.00 N ATOM 51 CA SER A 5 5.908 5.181 -8.263 1.00 0.00 C ATOM 52 C SER A 5 5.559 3.695 -8.263 1.00 0.00 C ATOM 53 O SER A 5 4.720 3.244 -9.042 1.00 0.00 O ATOM 54 CB SER A 5 6.984 5.462 -9.313 1.00 0.00 C ATOM 55 OG SER A 5 6.406 5.887 -10.535 1.00 0.00 O ATOM 0 H SER A 5 7.275 6.070 -6.944 1.00 0.00 H new ATOM 0 HA SER A 5 5.009 5.745 -8.510 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.666 6.228 -8.944 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.576 4.563 -9.481 1.00 0.00 H new ATOM 0 HG SER A 5 7.115 6.062 -11.189 1.00 0.00 H new ATOM 61 N GLN A 6 6.209 2.939 -7.384 1.00 0.00 N ATOM 62 CA GLN A 6 5.971 1.511 -7.281 1.00 0.00 C ATOM 63 C GLN A 6 4.595 1.223 -6.687 1.00 0.00 C ATOM 64 O GLN A 6 4.116 0.090 -6.728 1.00 0.00 O ATOM 65 CB GLN A 6 7.055 0.855 -6.424 1.00 0.00 C ATOM 66 CG GLN A 6 8.391 0.715 -7.135 1.00 0.00 C ATOM 67 CD GLN A 6 9.431 0.007 -6.289 1.00 0.00 C ATOM 68 OE1 GLN A 6 10.194 0.777 -5.522 1.00 0.00 O flip ATOM 69 NE2 GLN A 6 9.546 -1.218 -6.324 1.00 0.00 N flip ATOM 0 H GLN A 6 6.907 3.297 -6.732 1.00 0.00 H new ATOM 0 HA GLN A 6 6.004 1.092 -8.287 1.00 0.00 H new ATOM 0 HB2 GLN A 6 7.195 1.444 -5.517 1.00 0.00 H new ATOM 0 HB3 GLN A 6 6.713 -0.132 -6.113 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.248 0.164 -8.064 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.760 1.704 -7.405 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.938 -1.770 -6.928 1.00 0.00 H new ATOM 0 HE22 GLN A 6 10.250 -1.681 -5.748 1.00 0.00 H new ATOM 78 N LEU A 7 3.967 2.253 -6.128 1.00 0.00 N ATOM 79 CA LEU A 7 2.652 2.109 -5.517 1.00 0.00 C ATOM 80 C LEU A 7 1.576 2.804 -6.349 1.00 0.00 C ATOM 81 O LEU A 7 0.388 2.515 -6.207 1.00 0.00 O ATOM 82 CB LEU A 7 2.665 2.682 -4.096 1.00 0.00 C ATOM 83 CG LEU A 7 4.022 2.632 -3.386 1.00 0.00 C ATOM 84 CD1 LEU A 7 4.048 3.603 -2.216 1.00 0.00 C ATOM 85 CD2 LEU A 7 4.322 1.217 -2.912 1.00 0.00 C ATOM 0 H LEU A 7 4.349 3.198 -6.086 1.00 0.00 H new ATOM 0 HA LEU A 7 2.415 1.046 -5.475 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.332 3.719 -4.136 1.00 0.00 H new ATOM 0 HB3 LEU A 7 1.938 2.137 -3.495 1.00 0.00 H new ATOM 0 HG LEU A 7 4.794 2.929 -4.096 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.019 3.554 -1.724 1.00 0.00 H new ATOM 0 HD12 LEU A 7 3.877 4.616 -2.580 1.00 0.00 H new ATOM 0 HD13 LEU A 7 3.267 3.336 -1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.289 1.199 -2.410 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.547 0.894 -2.218 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.345 0.544 -3.769 1.00 0.00 H new ATOM 97 N ALA A 8 1.997 3.723 -7.218 1.00 0.00 N ATOM 98 CA ALA A 8 1.069 4.458 -8.071 1.00 0.00 C ATOM 99 C ALA A 8 0.065 3.527 -8.735 1.00 0.00 C ATOM 100 O ALA A 8 -1.143 3.643 -8.531 1.00 0.00 O ATOM 101 CB ALA A 8 1.833 5.248 -9.123 1.00 0.00 C ATOM 0 H ALA A 8 2.977 3.975 -7.348 1.00 0.00 H new ATOM 0 HA ALA A 8 0.513 5.151 -7.440 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.129 5.792 -9.753 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.502 5.955 -8.632 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.417 4.564 -9.739 1.00 0.00 H new ATOM 107 N VAL A 9 0.583 2.606 -9.527 1.00 0.00 N ATOM 108 CA VAL A 9 -0.245 1.638 -10.235 1.00 0.00 C ATOM 109 C VAL A 9 -1.208 0.930 -9.284 1.00 0.00 C ATOM 110 O VAL A 9 -2.273 0.468 -9.690 1.00 0.00 O ATOM 111 CB VAL A 9 0.619 0.587 -10.960 1.00 0.00 C ATOM 112 CG1 VAL A 9 1.487 -0.173 -9.967 1.00 0.00 C ATOM 113 CG2 VAL A 9 -0.256 -0.369 -11.759 1.00 0.00 C ATOM 0 H VAL A 9 1.583 2.505 -9.699 1.00 0.00 H new ATOM 0 HA VAL A 9 -0.822 2.195 -10.974 1.00 0.00 H new ATOM 0 HB VAL A 9 1.277 1.106 -11.657 1.00 0.00 H new ATOM 0 HG11 VAL A 9 2.089 -0.910 -10.499 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.144 0.526 -9.448 1.00 0.00 H new ATOM 0 HG13 VAL A 9 0.851 -0.680 -9.241 1.00 0.00 H new ATOM 0 HG21 VAL A 9 0.373 -1.103 -12.263 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -0.944 -0.881 -11.086 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -0.825 0.192 -12.501 1.00 0.00 H new ATOM 123 N CYS A 10 -0.821 0.856 -8.018 1.00 0.00 N ATOM 124 CA CYS A 10 -1.641 0.212 -6.998 1.00 0.00 C ATOM 125 C CYS A 10 -2.856 1.068 -6.671 1.00 0.00 C ATOM 126 O CYS A 10 -3.922 0.556 -6.329 1.00 0.00 O ATOM 127 CB CYS A 10 -0.821 -0.004 -5.731 1.00 0.00 C ATOM 128 SG CYS A 10 -1.406 -1.383 -4.692 1.00 0.00 S ATOM 0 H CYS A 10 0.060 1.236 -7.670 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.977 -0.750 -7.385 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.217 -0.188 -6.010 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -0.835 0.913 -5.141 1.00 0.00 H new ATOM 133 N ALA A 11 -2.675 2.379 -6.776 1.00 0.00 N ATOM 134 CA ALA A 11 -3.739 3.337 -6.492 1.00 0.00 C ATOM 135 C ALA A 11 -5.059 2.907 -7.117 1.00 0.00 C ATOM 136 O ALA A 11 -6.134 3.226 -6.611 1.00 0.00 O ATOM 137 CB ALA A 11 -3.346 4.722 -6.984 1.00 0.00 C ATOM 0 H ALA A 11 -1.793 2.807 -7.058 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.879 3.370 -5.412 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.148 5.427 -6.766 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -2.435 5.042 -6.479 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.173 4.690 -8.060 1.00 0.00 H new ATOM 143 N SER A 12 -4.965 2.179 -8.220 1.00 0.00 N ATOM 144 CA SER A 12 -6.145 1.694 -8.924 1.00 0.00 C ATOM 145 C SER A 12 -7.120 1.024 -7.960 1.00 0.00 C ATOM 146 O SER A 12 -8.335 1.069 -8.156 1.00 0.00 O ATOM 147 CB SER A 12 -5.739 0.709 -10.022 1.00 0.00 C ATOM 148 OG SER A 12 -6.592 0.820 -11.148 1.00 0.00 O ATOM 0 H SER A 12 -4.080 1.910 -8.649 1.00 0.00 H new ATOM 0 HA SER A 12 -6.643 2.551 -9.378 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.709 0.899 -10.322 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.775 -0.309 -9.633 1.00 0.00 H new ATOM 0 HG SER A 12 -6.310 0.181 -11.836 1.00 0.00 H new ATOM 154 N ALA A 13 -6.577 0.401 -6.918 1.00 0.00 N ATOM 155 CA ALA A 13 -7.388 -0.279 -5.924 1.00 0.00 C ATOM 156 C ALA A 13 -7.651 0.616 -4.716 1.00 0.00 C ATOM 157 O ALA A 13 -8.719 0.555 -4.108 1.00 0.00 O ATOM 158 CB ALA A 13 -6.717 -1.573 -5.490 1.00 0.00 C ATOM 0 H ALA A 13 -5.573 0.355 -6.743 1.00 0.00 H new ATOM 0 HA ALA A 13 -8.349 -0.516 -6.380 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -7.336 -2.072 -4.745 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -6.592 -2.226 -6.354 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -5.741 -1.350 -5.060 1.00 0.00 H new ATOM 164 N ILE A 14 -6.670 1.445 -4.372 1.00 0.00 N ATOM 165 CA ILE A 14 -6.799 2.350 -3.235 1.00 0.00 C ATOM 166 C ILE A 14 -7.718 3.524 -3.569 1.00 0.00 C ATOM 167 O ILE A 14 -8.734 3.737 -2.908 1.00 0.00 O ATOM 168 CB ILE A 14 -5.423 2.891 -2.785 1.00 0.00 C ATOM 169 CG1 ILE A 14 -4.519 1.742 -2.332 1.00 0.00 C ATOM 170 CG2 ILE A 14 -5.585 3.911 -1.664 1.00 0.00 C ATOM 171 CD1 ILE A 14 -3.743 1.100 -3.462 1.00 0.00 C ATOM 0 H ILE A 14 -5.778 1.509 -4.863 1.00 0.00 H new ATOM 0 HA ILE A 14 -7.235 1.774 -2.418 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.956 3.387 -3.636 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -3.817 2.115 -1.586 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.129 0.982 -1.843 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.604 4.279 -1.362 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -6.193 4.745 -2.016 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -6.074 3.440 -0.811 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.124 0.294 -3.067 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.439 0.696 -4.198 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.107 1.847 -3.937 1.00 0.00 H new ATOM 183 N LEU A 15 -7.350 4.285 -4.595 1.00 0.00 N ATOM 184 CA LEU A 15 -8.137 5.440 -5.013 1.00 0.00 C ATOM 185 C LEU A 15 -9.403 5.009 -5.746 1.00 0.00 C ATOM 186 O LEU A 15 -10.504 5.086 -5.201 1.00 0.00 O ATOM 187 CB LEU A 15 -7.301 6.352 -5.912 1.00 0.00 C ATOM 188 CG LEU A 15 -6.135 7.056 -5.217 1.00 0.00 C ATOM 189 CD1 LEU A 15 -5.240 7.740 -6.238 1.00 0.00 C ATOM 190 CD2 LEU A 15 -6.651 8.061 -4.198 1.00 0.00 C ATOM 0 H LEU A 15 -6.511 4.123 -5.152 1.00 0.00 H new ATOM 0 HA LEU A 15 -8.430 5.988 -4.117 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -6.907 5.760 -6.738 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -7.956 7.108 -6.345 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.544 6.307 -4.691 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -4.416 8.236 -5.725 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.843 6.997 -6.929 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -5.819 8.479 -6.792 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.808 8.553 -3.713 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -7.265 8.807 -4.702 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -7.250 7.544 -3.448 1.00 0.00 H new ATOM 202 N SER A 16 -9.240 4.560 -6.987 1.00 0.00 N ATOM 203 CA SER A 16 -10.371 4.121 -7.801 1.00 0.00 C ATOM 204 C SER A 16 -11.240 3.117 -7.048 1.00 0.00 C ATOM 205 O SER A 16 -12.447 3.310 -6.906 1.00 0.00 O ATOM 206 CB SER A 16 -9.874 3.501 -9.109 1.00 0.00 C ATOM 207 OG SER A 16 -10.690 3.890 -10.200 1.00 0.00 O ATOM 0 H SER A 16 -8.335 4.490 -7.452 1.00 0.00 H new ATOM 0 HA SER A 16 -10.979 4.997 -8.026 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.845 3.809 -9.293 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.871 2.414 -9.022 1.00 0.00 H new ATOM 0 HG SER A 16 -10.351 3.482 -11.024 1.00 0.00 H new ATOM 213 N GLY A 17 -10.619 2.045 -6.568 1.00 0.00 N ATOM 214 CA GLY A 17 -11.353 1.029 -5.838 1.00 0.00 C ATOM 215 C GLY A 17 -11.812 -0.109 -6.729 1.00 0.00 C ATOM 216 O GLY A 17 -12.759 -0.823 -6.397 1.00 0.00 O ATOM 0 H GLY A 17 -9.621 1.862 -6.672 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -10.723 0.632 -5.042 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -12.220 1.485 -5.360 1.00 0.00 H new ATOM 220 N ALA A 18 -11.141 -0.279 -7.864 1.00 0.00 N ATOM 221 CA ALA A 18 -11.485 -1.336 -8.804 1.00 0.00 C ATOM 222 C ALA A 18 -11.179 -2.708 -8.222 1.00 0.00 C ATOM 223 O ALA A 18 -12.075 -3.423 -7.771 1.00 0.00 O ATOM 224 CB ALA A 18 -10.742 -1.134 -10.118 1.00 0.00 C ATOM 0 H ALA A 18 -10.355 0.303 -8.154 1.00 0.00 H new ATOM 0 HA ALA A 18 -12.557 -1.286 -8.996 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -11.008 -1.931 -10.813 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -11.018 -0.171 -10.548 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -9.668 -1.155 -9.935 1.00 0.00 H new ATOM 230 N LYS A 19 -9.907 -3.064 -8.237 1.00 0.00 N ATOM 231 CA LYS A 19 -9.458 -4.347 -7.714 1.00 0.00 C ATOM 232 C LYS A 19 -7.937 -4.378 -7.583 1.00 0.00 C ATOM 233 O LYS A 19 -7.240 -3.541 -8.157 1.00 0.00 O ATOM 234 CB LYS A 19 -9.933 -5.490 -8.616 1.00 0.00 C ATOM 235 CG LYS A 19 -9.807 -5.195 -10.103 1.00 0.00 C ATOM 236 CD LYS A 19 -8.460 -5.642 -10.648 1.00 0.00 C ATOM 237 CE LYS A 19 -7.988 -4.737 -11.774 1.00 0.00 C ATOM 238 NZ LYS A 19 -7.586 -3.393 -11.276 1.00 0.00 N ATOM 0 H LYS A 19 -9.159 -2.479 -8.609 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.892 -4.478 -6.723 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -9.358 -6.386 -8.383 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -10.975 -5.712 -8.387 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -10.606 -5.702 -10.644 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -9.934 -4.126 -10.275 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.723 -5.641 -9.845 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -8.535 -6.667 -11.011 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.144 -5.202 -12.284 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -8.785 -4.628 -12.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.321 -2.699 -11.519 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.469 -3.426 -10.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.687 -3.114 -11.718 1.00 0.00 H new ATOM 252 N PRO A 20 -7.401 -5.346 -6.819 1.00 0.00 N ATOM 253 CA PRO A 20 -5.954 -5.480 -6.610 1.00 0.00 C ATOM 254 C PRO A 20 -5.184 -5.590 -7.923 1.00 0.00 C ATOM 255 O PRO A 20 -5.710 -5.281 -8.991 1.00 0.00 O ATOM 256 CB PRO A 20 -5.824 -6.778 -5.807 1.00 0.00 C ATOM 257 CG PRO A 20 -7.147 -6.950 -5.143 1.00 0.00 C ATOM 258 CD PRO A 20 -8.161 -6.381 -6.094 1.00 0.00 C ATOM 0 HA PRO A 20 -5.537 -4.608 -6.106 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.594 -7.623 -6.456 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -5.020 -6.711 -5.074 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -7.349 -8.002 -4.940 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -7.174 -6.430 -4.186 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -8.550 -7.142 -6.770 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.015 -5.957 -5.566 1.00 0.00 H new ATOM 266 N SER A 21 -3.934 -6.033 -7.834 1.00 0.00 N ATOM 267 CA SER A 21 -3.092 -6.184 -9.012 1.00 0.00 C ATOM 268 C SER A 21 -1.781 -6.880 -8.659 1.00 0.00 C ATOM 269 O SER A 21 -1.161 -6.576 -7.640 1.00 0.00 O ATOM 270 CB SER A 21 -2.806 -4.818 -9.640 1.00 0.00 C ATOM 271 OG SER A 21 -3.758 -4.507 -10.642 1.00 0.00 O ATOM 0 H SER A 21 -3.483 -6.293 -6.957 1.00 0.00 H new ATOM 0 HA SER A 21 -3.627 -6.802 -9.733 1.00 0.00 H new ATOM 0 HB2 SER A 21 -2.822 -4.049 -8.868 1.00 0.00 H new ATOM 0 HB3 SER A 21 -1.805 -4.815 -10.072 1.00 0.00 H new ATOM 0 HG SER A 21 -4.654 -4.747 -10.327 1.00 0.00 H new ATOM 277 N GLY A 22 -1.367 -7.815 -9.507 1.00 0.00 N ATOM 278 CA GLY A 22 -0.134 -8.540 -9.266 1.00 0.00 C ATOM 279 C GLY A 22 1.078 -7.630 -9.232 1.00 0.00 C ATOM 280 O GLY A 22 2.018 -7.865 -8.473 1.00 0.00 O ATOM 0 H GLY A 22 -1.863 -8.084 -10.357 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -0.210 -9.074 -8.319 1.00 0.00 H new ATOM 0 HA3 GLY A 22 0.001 -9.290 -10.045 1.00 0.00 H new ATOM 284 N GLU A 23 1.060 -6.590 -10.061 1.00 0.00 N ATOM 285 CA GLU A 23 2.156 -5.646 -10.131 1.00 0.00 C ATOM 286 C GLU A 23 2.432 -5.029 -8.764 1.00 0.00 C ATOM 287 O GLU A 23 3.572 -5.007 -8.299 1.00 0.00 O ATOM 288 CB GLU A 23 1.815 -4.553 -11.138 1.00 0.00 C ATOM 289 CG GLU A 23 3.036 -3.907 -11.750 1.00 0.00 C ATOM 290 CD GLU A 23 2.998 -2.393 -11.687 1.00 0.00 C ATOM 291 OE1 GLU A 23 2.414 -1.775 -12.602 1.00 0.00 O ATOM 292 OE2 GLU A 23 3.554 -1.824 -10.724 1.00 0.00 O ATOM 0 H GLU A 23 0.289 -6.384 -10.696 1.00 0.00 H new ATOM 0 HA GLU A 23 3.055 -6.174 -10.451 1.00 0.00 H new ATOM 0 HB2 GLU A 23 1.200 -4.978 -11.932 1.00 0.00 H new ATOM 0 HB3 GLU A 23 1.215 -3.788 -10.645 1.00 0.00 H new ATOM 0 HG2 GLU A 23 3.927 -4.265 -11.234 1.00 0.00 H new ATOM 0 HG3 GLU A 23 3.123 -4.220 -12.790 1.00 0.00 H new ATOM 299 N CYS A 24 1.379 -4.527 -8.128 1.00 0.00 N ATOM 300 CA CYS A 24 1.500 -3.907 -6.816 1.00 0.00 C ATOM 301 C CYS A 24 2.117 -4.870 -5.808 1.00 0.00 C ATOM 302 O CYS A 24 2.739 -4.449 -4.832 1.00 0.00 O ATOM 303 CB CYS A 24 0.132 -3.434 -6.320 1.00 0.00 C ATOM 304 SG CYS A 24 0.163 -2.670 -4.665 1.00 0.00 S ATOM 0 H CYS A 24 0.430 -4.538 -8.502 1.00 0.00 H new ATOM 0 HA CYS A 24 2.160 -3.045 -6.913 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.272 -2.715 -7.033 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -0.550 -4.284 -6.303 1.00 0.00 H new ATOM 309 N CYS A 25 1.939 -6.161 -6.050 1.00 0.00 N ATOM 310 CA CYS A 25 2.477 -7.187 -5.165 1.00 0.00 C ATOM 311 C CYS A 25 4.000 -7.224 -5.245 1.00 0.00 C ATOM 312 O CYS A 25 4.686 -7.168 -4.225 1.00 0.00 O ATOM 313 CB CYS A 25 1.897 -8.557 -5.526 1.00 0.00 C ATOM 314 SG CYS A 25 0.774 -9.245 -4.266 1.00 0.00 S ATOM 0 H CYS A 25 1.425 -6.524 -6.853 1.00 0.00 H new ATOM 0 HA CYS A 25 2.191 -6.941 -4.142 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.359 -8.474 -6.470 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.718 -9.256 -5.687 1.00 0.00 H new ATOM 319 N GLY A 26 4.521 -7.317 -6.464 1.00 0.00 N ATOM 320 CA GLY A 26 5.959 -7.359 -6.654 1.00 0.00 C ATOM 321 C GLY A 26 6.651 -6.122 -6.116 1.00 0.00 C ATOM 322 O GLY A 26 7.731 -6.212 -5.531 1.00 0.00 O ATOM 0 H GLY A 26 3.973 -7.364 -7.323 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.362 -8.242 -6.158 1.00 0.00 H new ATOM 0 HA3 GLY A 26 6.179 -7.462 -7.717 1.00 0.00 H new ATOM 326 N ASN A 27 6.030 -4.964 -6.315 1.00 0.00 N ATOM 327 CA ASN A 27 6.590 -3.706 -5.850 1.00 0.00 C ATOM 328 C ASN A 27 6.787 -3.724 -4.343 1.00 0.00 C ATOM 329 O ASN A 27 7.891 -3.515 -3.840 1.00 0.00 O ATOM 330 CB ASN A 27 5.683 -2.542 -6.247 1.00 0.00 C ATOM 331 CG ASN A 27 6.022 -1.990 -7.617 1.00 0.00 C ATOM 332 OD1 ASN A 27 7.193 -1.835 -7.964 1.00 0.00 O ATOM 333 ND2 ASN A 27 4.997 -1.691 -8.404 1.00 0.00 N ATOM 0 H ASN A 27 5.136 -4.874 -6.797 1.00 0.00 H new ATOM 0 HA ASN A 27 7.564 -3.573 -6.322 1.00 0.00 H new ATOM 0 HB2 ASN A 27 4.645 -2.874 -6.238 1.00 0.00 H new ATOM 0 HB3 ASN A 27 5.770 -1.747 -5.506 1.00 0.00 H new ATOM 0 HD21 ASN A 27 5.163 -1.316 -9.338 1.00 0.00 H new ATOM 0 HD22 ASN A 27 4.042 -1.836 -8.075 1.00 0.00 H new ATOM 340 N LEU A 28 5.701 -3.976 -3.634 1.00 0.00 N ATOM 341 CA LEU A 28 5.716 -4.029 -2.180 1.00 0.00 C ATOM 342 C LEU A 28 6.854 -4.901 -1.668 1.00 0.00 C ATOM 343 O LEU A 28 7.392 -4.667 -0.586 1.00 0.00 O ATOM 344 CB LEU A 28 4.377 -4.556 -1.664 1.00 0.00 C ATOM 345 CG LEU A 28 3.714 -3.682 -0.612 1.00 0.00 C ATOM 346 CD1 LEU A 28 2.275 -4.117 -0.381 1.00 0.00 C ATOM 347 CD2 LEU A 28 4.510 -3.737 0.679 1.00 0.00 C ATOM 0 H LEU A 28 4.785 -4.150 -4.047 1.00 0.00 H new ATOM 0 HA LEU A 28 5.875 -3.017 -1.806 1.00 0.00 H new ATOM 0 HB2 LEU A 28 3.696 -4.666 -2.508 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.530 -5.551 -1.246 1.00 0.00 H new ATOM 0 HG LEU A 28 3.697 -2.652 -0.968 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.819 -3.478 0.376 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.715 -4.033 -1.313 1.00 0.00 H new ATOM 0 HD13 LEU A 28 2.258 -5.152 -0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.030 -3.109 1.429 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.550 -4.765 1.038 1.00 0.00 H new ATOM 0 HD23 LEU A 28 5.523 -3.377 0.498 1.00 0.00 H new ATOM 359 N ARG A 29 7.209 -5.910 -2.447 1.00 0.00 N ATOM 360 CA ARG A 29 8.272 -6.818 -2.067 1.00 0.00 C ATOM 361 C ARG A 29 9.613 -6.118 -2.032 1.00 0.00 C ATOM 362 O ARG A 29 10.315 -6.146 -1.022 1.00 0.00 O ATOM 363 CB ARG A 29 8.319 -8.023 -3.000 1.00 0.00 C ATOM 364 CG ARG A 29 7.802 -9.292 -2.350 1.00 0.00 C ATOM 365 CD ARG A 29 6.371 -9.591 -2.765 1.00 0.00 C ATOM 366 NE ARG A 29 5.542 -9.969 -1.624 1.00 0.00 N ATOM 367 CZ ARG A 29 5.352 -11.225 -1.224 1.00 0.00 C ATOM 368 NH1 ARG A 29 5.945 -12.232 -1.855 1.00 0.00 N ATOM 369 NH2 ARG A 29 4.572 -11.476 -0.181 1.00 0.00 N ATOM 0 H ARG A 29 6.775 -6.119 -3.346 1.00 0.00 H new ATOM 0 HA ARG A 29 8.055 -7.172 -1.059 1.00 0.00 H new ATOM 0 HB2 ARG A 29 7.728 -7.810 -3.891 1.00 0.00 H new ATOM 0 HB3 ARG A 29 9.346 -8.182 -3.329 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.443 -10.129 -2.625 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.854 -9.193 -1.266 1.00 0.00 H new ATOM 0 HD2 ARG A 29 5.943 -8.714 -3.250 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.367 -10.396 -3.500 1.00 0.00 H new ATOM 0 HE ARG A 29 5.080 -9.225 -1.101 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.552 -12.047 -2.653 1.00 0.00 H new ATOM 0 HH12 ARG A 29 5.793 -13.191 -1.541 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.119 -10.708 0.313 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.425 -12.437 0.127 1.00 0.00 H new ATOM 383 N ALA A 30 9.957 -5.472 -3.131 1.00 0.00 N ATOM 384 CA ALA A 30 11.210 -4.741 -3.215 1.00 0.00 C ATOM 385 C ALA A 30 11.362 -3.823 -2.007 1.00 0.00 C ATOM 386 O ALA A 30 12.473 -3.479 -1.603 1.00 0.00 O ATOM 387 CB ALA A 30 11.276 -3.942 -4.508 1.00 0.00 C ATOM 0 H ALA A 30 9.388 -5.438 -3.977 1.00 0.00 H new ATOM 0 HA ALA A 30 12.033 -5.455 -3.215 1.00 0.00 H new ATOM 0 HB1 ALA A 30 12.221 -3.401 -4.554 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.204 -4.620 -5.359 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.450 -3.232 -4.539 1.00 0.00 H new ATOM 393 N GLN A 31 10.225 -3.448 -1.428 1.00 0.00 N ATOM 394 CA GLN A 31 10.200 -2.588 -0.254 1.00 0.00 C ATOM 395 C GLN A 31 10.461 -3.399 1.008 1.00 0.00 C ATOM 396 O GLN A 31 11.526 -3.293 1.617 1.00 0.00 O ATOM 397 CB GLN A 31 8.856 -1.858 -0.150 1.00 0.00 C ATOM 398 CG GLN A 31 8.184 -1.620 -1.493 1.00 0.00 C ATOM 399 CD GLN A 31 7.133 -0.532 -1.430 1.00 0.00 C ATOM 400 OE1 GLN A 31 5.992 -0.775 -1.036 1.00 0.00 O ATOM 401 NE2 GLN A 31 7.514 0.677 -1.820 1.00 0.00 N ATOM 0 H GLN A 31 9.302 -3.731 -1.758 1.00 0.00 H new ATOM 0 HA GLN A 31 10.990 -1.845 -0.357 1.00 0.00 H new ATOM 0 HB2 GLN A 31 8.186 -2.438 0.484 1.00 0.00 H new ATOM 0 HB3 GLN A 31 9.011 -0.899 0.344 1.00 0.00 H new ATOM 0 HG2 GLN A 31 8.939 -1.349 -2.231 1.00 0.00 H new ATOM 0 HG3 GLN A 31 7.723 -2.547 -1.834 1.00 0.00 H new ATOM 0 HE21 GLN A 31 8.470 0.832 -2.139 1.00 0.00 H new ATOM 0 HE22 GLN A 31 6.851 1.452 -1.801 1.00 0.00 H new ATOM 410 N GLN A 32 9.478 -4.211 1.399 1.00 0.00 N ATOM 411 CA GLN A 32 9.587 -5.041 2.585 1.00 0.00 C ATOM 412 C GLN A 32 10.127 -4.256 3.777 1.00 0.00 C ATOM 413 O GLN A 32 10.653 -4.831 4.731 1.00 0.00 O ATOM 414 CB GLN A 32 10.461 -6.247 2.293 1.00 0.00 C ATOM 415 CG GLN A 32 9.846 -7.540 2.787 1.00 0.00 C ATOM 416 CD GLN A 32 9.003 -8.246 1.739 1.00 0.00 C ATOM 417 OE1 GLN A 32 8.091 -7.510 1.110 1.00 0.00 O flip ATOM 418 NE2 GLN A 32 9.171 -9.442 1.496 1.00 0.00 N flip ATOM 0 H GLN A 32 8.592 -4.307 0.902 1.00 0.00 H new ATOM 0 HA GLN A 32 8.587 -5.382 2.852 1.00 0.00 H new ATOM 0 HB2 GLN A 32 10.632 -6.317 1.219 1.00 0.00 H new ATOM 0 HB3 GLN A 32 11.435 -6.109 2.763 1.00 0.00 H new ATOM 0 HG2 GLN A 32 10.641 -8.210 3.115 1.00 0.00 H new ATOM 0 HG3 GLN A 32 9.227 -7.329 3.659 1.00 0.00 H new ATOM 0 HE21 GLN A 32 9.882 -9.970 2.002 1.00 0.00 H new ATOM 0 HE22 GLN A 32 8.599 -9.904 0.789 1.00 0.00 H new ATOM 427 N GLY A 33 9.986 -2.938 3.713 1.00 0.00 N ATOM 428 CA GLY A 33 10.452 -2.081 4.788 1.00 0.00 C ATOM 429 C GLY A 33 10.292 -0.606 4.466 1.00 0.00 C ATOM 430 O GLY A 33 11.062 0.225 4.947 1.00 0.00 O ATOM 0 H GLY A 33 9.555 -2.444 2.931 1.00 0.00 H new ATOM 0 HA2 GLY A 33 9.900 -2.313 5.699 1.00 0.00 H new ATOM 0 HA3 GLY A 33 11.502 -2.294 4.989 1.00 0.00 H new ATOM 434 N CYS A 34 9.298 -0.280 3.643 1.00 0.00 N ATOM 435 CA CYS A 34 9.052 1.091 3.254 1.00 0.00 C ATOM 436 C CYS A 34 7.570 1.439 3.323 1.00 0.00 C ATOM 437 O CYS A 34 7.197 2.554 3.687 1.00 0.00 O ATOM 438 CB CYS A 34 9.562 1.322 1.845 1.00 0.00 C ATOM 439 SG CYS A 34 10.021 3.047 1.475 1.00 0.00 S ATOM 0 H CYS A 34 8.652 -0.956 3.235 1.00 0.00 H new ATOM 0 HA CYS A 34 9.582 1.737 3.954 1.00 0.00 H new ATOM 0 HB2 CYS A 34 10.431 0.685 1.679 1.00 0.00 H new ATOM 0 HB3 CYS A 34 8.795 1.005 1.139 1.00 0.00 H new ATOM 0 HG CYS A 34 10.176 3.703 2.587 1.00 0.00 H new ATOM 444 N PHE A 35 6.733 0.480 2.959 1.00 0.00 N ATOM 445 CA PHE A 35 5.287 0.677 2.963 1.00 0.00 C ATOM 446 C PHE A 35 4.793 1.076 4.340 1.00 0.00 C ATOM 447 O PHE A 35 4.182 2.129 4.522 1.00 0.00 O ATOM 448 CB PHE A 35 4.555 -0.591 2.499 1.00 0.00 C ATOM 449 CG PHE A 35 4.965 -1.858 3.196 1.00 0.00 C ATOM 450 CD1 PHE A 35 6.117 -2.532 2.830 1.00 0.00 C ATOM 451 CD2 PHE A 35 4.179 -2.385 4.210 1.00 0.00 C ATOM 452 CE1 PHE A 35 6.478 -3.702 3.459 1.00 0.00 C ATOM 453 CE2 PHE A 35 4.539 -3.557 4.846 1.00 0.00 C ATOM 454 CZ PHE A 35 5.691 -4.217 4.469 1.00 0.00 C ATOM 0 H PHE A 35 7.029 -0.448 2.655 1.00 0.00 H new ATOM 0 HA PHE A 35 5.069 1.485 2.264 1.00 0.00 H new ATOM 0 HB2 PHE A 35 3.484 -0.446 2.643 1.00 0.00 H new ATOM 0 HB3 PHE A 35 4.719 -0.715 1.429 1.00 0.00 H new ATOM 0 HD1 PHE A 35 6.740 -2.135 2.042 1.00 0.00 H new ATOM 0 HD2 PHE A 35 3.275 -1.873 4.506 1.00 0.00 H new ATOM 0 HE1 PHE A 35 7.379 -4.218 3.162 1.00 0.00 H new ATOM 0 HE2 PHE A 35 3.921 -3.956 5.636 1.00 0.00 H new ATOM 0 HZ PHE A 35 5.976 -5.134 4.963 1.00 0.00 H new ATOM 464 N CYS A 36 5.065 0.220 5.299 1.00 0.00 N ATOM 465 CA CYS A 36 4.660 0.448 6.684 1.00 0.00 C ATOM 466 C CYS A 36 5.027 1.859 7.135 1.00 0.00 C ATOM 467 O CYS A 36 4.316 2.470 7.934 1.00 0.00 O ATOM 468 CB CYS A 36 5.311 -0.585 7.610 1.00 0.00 C ATOM 469 SG CYS A 36 5.037 -0.274 9.387 1.00 0.00 S ATOM 0 H CYS A 36 5.571 -0.653 5.151 1.00 0.00 H new ATOM 0 HA CYS A 36 3.577 0.339 6.739 1.00 0.00 H new ATOM 0 HB2 CYS A 36 4.925 -1.574 7.362 1.00 0.00 H new ATOM 0 HB3 CYS A 36 6.384 -0.604 7.417 1.00 0.00 H new ATOM 474 N GLN A 37 6.142 2.370 6.622 1.00 0.00 N ATOM 475 CA GLN A 37 6.602 3.706 6.977 1.00 0.00 C ATOM 476 C GLN A 37 5.517 4.744 6.728 1.00 0.00 C ATOM 477 O GLN A 37 5.398 5.726 7.460 1.00 0.00 O ATOM 478 CB GLN A 37 7.860 4.074 6.190 1.00 0.00 C ATOM 479 CG GLN A 37 8.993 3.074 6.344 1.00 0.00 C ATOM 480 CD GLN A 37 10.264 3.534 5.660 1.00 0.00 C ATOM 481 OE1 GLN A 37 10.176 3.787 4.360 1.00 0.00 O flip ATOM 482 NE2 GLN A 37 11.313 3.660 6.292 1.00 0.00 N flip ATOM 0 H GLN A 37 6.742 1.879 5.960 1.00 0.00 H new ATOM 0 HA GLN A 37 6.839 3.699 8.041 1.00 0.00 H new ATOM 0 HB2 GLN A 37 7.605 4.160 5.134 1.00 0.00 H new ATOM 0 HB3 GLN A 37 8.207 5.055 6.515 1.00 0.00 H new ATOM 0 HG2 GLN A 37 9.191 2.914 7.404 1.00 0.00 H new ATOM 0 HG3 GLN A 37 8.686 2.114 5.928 1.00 0.00 H new ATOM 0 HE21 GLN A 37 11.335 3.454 7.291 1.00 0.00 H new ATOM 0 HE22 GLN A 37 12.161 3.970 5.817 1.00 0.00 H new ATOM 491 N TYR A 38 4.728 4.515 5.690 1.00 0.00 N ATOM 492 CA TYR A 38 3.646 5.427 5.337 1.00 0.00 C ATOM 493 C TYR A 38 2.565 5.437 6.417 1.00 0.00 C ATOM 494 O TYR A 38 1.784 6.383 6.516 1.00 0.00 O ATOM 495 CB TYR A 38 3.040 5.034 3.989 1.00 0.00 C ATOM 496 CG TYR A 38 3.949 5.319 2.813 1.00 0.00 C ATOM 497 CD1 TYR A 38 3.944 6.561 2.191 1.00 0.00 C ATOM 498 CD2 TYR A 38 4.813 4.346 2.328 1.00 0.00 C ATOM 499 CE1 TYR A 38 4.774 6.824 1.118 1.00 0.00 C ATOM 500 CE2 TYR A 38 5.646 4.602 1.256 1.00 0.00 C ATOM 501 CZ TYR A 38 5.623 5.842 0.654 1.00 0.00 C ATOM 502 OH TYR A 38 6.451 6.101 -0.414 1.00 0.00 O ATOM 0 H TYR A 38 4.815 3.706 5.076 1.00 0.00 H new ATOM 0 HA TYR A 38 4.061 6.432 5.260 1.00 0.00 H new ATOM 0 HB2 TYR A 38 2.800 3.971 4.003 1.00 0.00 H new ATOM 0 HB3 TYR A 38 2.101 5.571 3.851 1.00 0.00 H new ATOM 0 HD1 TYR A 38 3.281 7.333 2.552 1.00 0.00 H new ATOM 0 HD2 TYR A 38 4.834 3.373 2.797 1.00 0.00 H new ATOM 0 HE1 TYR A 38 4.758 7.795 0.645 1.00 0.00 H new ATOM 0 HE2 TYR A 38 6.312 3.834 0.891 1.00 0.00 H new ATOM 0 HH TYR A 38 6.986 5.304 -0.614 1.00 0.00 H new ATOM 512 N ALA A 39 2.525 4.378 7.222 1.00 0.00 N ATOM 513 CA ALA A 39 1.544 4.262 8.291 1.00 0.00 C ATOM 514 C ALA A 39 1.605 5.451 9.245 1.00 0.00 C ATOM 515 O ALA A 39 0.640 5.740 9.953 1.00 0.00 O ATOM 516 CB ALA A 39 1.751 2.962 9.054 1.00 0.00 C ATOM 0 H ALA A 39 3.164 3.587 7.151 1.00 0.00 H new ATOM 0 HA ALA A 39 0.554 4.257 7.834 1.00 0.00 H new ATOM 0 HB1 ALA A 39 1.011 2.886 9.851 1.00 0.00 H new ATOM 0 HB2 ALA A 39 1.638 2.118 8.373 1.00 0.00 H new ATOM 0 HB3 ALA A 39 2.752 2.949 9.485 1.00 0.00 H new ATOM 522 N LYS A 40 2.743 6.136 9.263 1.00 0.00 N ATOM 523 CA LYS A 40 2.925 7.291 10.134 1.00 0.00 C ATOM 524 C LYS A 40 2.788 8.597 9.356 1.00 0.00 C ATOM 525 O LYS A 40 2.525 9.650 9.936 1.00 0.00 O ATOM 526 CB LYS A 40 4.292 7.232 10.818 1.00 0.00 C ATOM 527 CG LYS A 40 4.285 7.773 12.239 1.00 0.00 C ATOM 528 CD LYS A 40 5.583 7.452 12.963 1.00 0.00 C ATOM 529 CE LYS A 40 5.721 5.961 13.230 1.00 0.00 C ATOM 530 NZ LYS A 40 6.813 5.352 12.421 1.00 0.00 N ATOM 0 H LYS A 40 3.553 5.912 8.685 1.00 0.00 H new ATOM 0 HA LYS A 40 2.144 7.262 10.893 1.00 0.00 H new ATOM 0 HB2 LYS A 40 4.637 6.198 10.833 1.00 0.00 H new ATOM 0 HB3 LYS A 40 5.010 7.799 10.226 1.00 0.00 H new ATOM 0 HG2 LYS A 40 4.136 8.853 12.218 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.446 7.346 12.788 1.00 0.00 H new ATOM 0 HD2 LYS A 40 6.428 7.795 12.366 1.00 0.00 H new ATOM 0 HD3 LYS A 40 5.618 7.996 13.907 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.920 5.799 14.289 1.00 0.00 H new ATOM 0 HE3 LYS A 40 4.779 5.462 13.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 6.875 4.335 12.631 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 6.611 5.485 11.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 7.716 5.810 12.657 1.00 0.00 H new ATOM 544 N ASP A 41 2.968 8.520 8.043 1.00 0.00 N ATOM 545 CA ASP A 41 2.864 9.697 7.189 1.00 0.00 C ATOM 546 C ASP A 41 1.412 10.162 7.080 1.00 0.00 C ATOM 547 O ASP A 41 0.526 9.375 6.749 1.00 0.00 O ATOM 548 CB ASP A 41 3.420 9.390 5.797 1.00 0.00 C ATOM 549 CG ASP A 41 3.453 10.616 4.906 1.00 0.00 C ATOM 550 OD1 ASP A 41 4.356 11.460 5.090 1.00 0.00 O ATOM 551 OD2 ASP A 41 2.576 10.734 4.025 1.00 0.00 O ATOM 0 H ASP A 41 3.186 7.656 7.547 1.00 0.00 H new ATOM 0 HA ASP A 41 3.450 10.498 7.639 1.00 0.00 H new ATOM 0 HB2 ASP A 41 4.428 8.986 5.892 1.00 0.00 H new ATOM 0 HB3 ASP A 41 2.810 8.619 5.327 1.00 0.00 H new ATOM 556 N PRO A 42 1.145 11.452 7.360 1.00 0.00 N ATOM 557 CA PRO A 42 -0.209 12.008 7.292 1.00 0.00 C ATOM 558 C PRO A 42 -0.665 12.262 5.859 1.00 0.00 C ATOM 559 O PRO A 42 -1.807 11.974 5.500 1.00 0.00 O ATOM 560 CB PRO A 42 -0.080 13.326 8.053 1.00 0.00 C ATOM 561 CG PRO A 42 1.336 13.739 7.845 1.00 0.00 C ATOM 562 CD PRO A 42 2.137 12.467 7.767 1.00 0.00 C ATOM 0 HA PRO A 42 -0.953 11.327 7.706 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -0.773 14.075 7.669 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -0.304 13.197 9.112 1.00 0.00 H new ATOM 0 HG2 PRO A 42 1.441 14.322 6.930 1.00 0.00 H new ATOM 0 HG3 PRO A 42 1.683 14.368 8.665 1.00 0.00 H new ATOM 0 HD2 PRO A 42 2.947 12.548 7.042 1.00 0.00 H new ATOM 0 HD3 PRO A 42 2.591 12.221 8.727 1.00 0.00 H new ATOM 570 N THR A 43 0.233 12.807 5.044 1.00 0.00 N ATOM 571 CA THR A 43 -0.078 13.104 3.649 1.00 0.00 C ATOM 572 C THR A 43 -0.532 11.847 2.911 1.00 0.00 C ATOM 573 O THR A 43 -1.457 11.891 2.100 1.00 0.00 O ATOM 574 CB THR A 43 1.140 13.712 2.947 1.00 0.00 C ATOM 575 OG1 THR A 43 2.307 13.567 3.740 1.00 0.00 O ATOM 576 CG2 THR A 43 0.975 15.185 2.634 1.00 0.00 C ATOM 0 H THR A 43 1.182 13.052 5.325 1.00 0.00 H new ATOM 0 HA THR A 43 -0.894 13.827 3.633 1.00 0.00 H new ATOM 0 HB THR A 43 1.234 13.165 2.009 1.00 0.00 H new ATOM 0 HG1 THR A 43 2.498 12.615 3.870 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.872 15.554 2.137 1.00 0.00 H new ATOM 0 HG22 THR A 43 0.115 15.324 1.979 1.00 0.00 H new ATOM 0 HG23 THR A 43 0.819 15.738 3.560 1.00 0.00 H new ATOM 584 N TYR A 44 0.126 10.729 3.198 1.00 0.00 N ATOM 585 CA TYR A 44 -0.209 9.459 2.563 1.00 0.00 C ATOM 586 C TYR A 44 -1.166 8.643 3.429 1.00 0.00 C ATOM 587 O TYR A 44 -1.339 7.443 3.216 1.00 0.00 O ATOM 588 CB TYR A 44 1.062 8.654 2.295 1.00 0.00 C ATOM 589 CG TYR A 44 1.915 9.221 1.182 1.00 0.00 C ATOM 590 CD1 TYR A 44 1.418 9.334 -0.110 1.00 0.00 C ATOM 591 CD2 TYR A 44 3.216 9.643 1.424 1.00 0.00 C ATOM 592 CE1 TYR A 44 2.194 9.852 -1.130 1.00 0.00 C ATOM 593 CE2 TYR A 44 3.998 10.163 0.410 1.00 0.00 C ATOM 594 CZ TYR A 44 3.482 10.265 -0.865 1.00 0.00 C ATOM 595 OH TYR A 44 4.258 10.781 -1.878 1.00 0.00 O ATOM 0 H TYR A 44 0.895 10.676 3.866 1.00 0.00 H new ATOM 0 HA TYR A 44 -0.706 9.677 1.618 1.00 0.00 H new ATOM 0 HB2 TYR A 44 1.654 8.611 3.209 1.00 0.00 H new ATOM 0 HB3 TYR A 44 0.787 7.629 2.045 1.00 0.00 H new ATOM 0 HD1 TYR A 44 0.409 9.012 -0.321 1.00 0.00 H new ATOM 0 HD2 TYR A 44 3.623 9.563 2.421 1.00 0.00 H new ATOM 0 HE1 TYR A 44 1.793 9.933 -2.130 1.00 0.00 H new ATOM 0 HE2 TYR A 44 5.007 10.488 0.615 1.00 0.00 H new ATOM 0 HH TYR A 44 5.138 11.025 -1.524 1.00 0.00 H new ATOM 605 N GLY A 45 -1.784 9.298 4.407 1.00 0.00 N ATOM 606 CA GLY A 45 -2.712 8.614 5.288 1.00 0.00 C ATOM 607 C GLY A 45 -4.004 8.230 4.591 1.00 0.00 C ATOM 608 O GLY A 45 -4.679 7.286 5.002 1.00 0.00 O ATOM 0 H GLY A 45 -1.658 10.291 4.605 1.00 0.00 H new ATOM 0 HA2 GLY A 45 -2.237 7.717 5.684 1.00 0.00 H new ATOM 0 HA3 GLY A 45 -2.940 9.256 6.139 1.00 0.00 H new ATOM 612 N GLN A 46 -4.348 8.959 3.534 1.00 0.00 N ATOM 613 CA GLN A 46 -5.566 8.685 2.783 1.00 0.00 C ATOM 614 C GLN A 46 -5.428 7.396 1.982 1.00 0.00 C ATOM 615 O GLN A 46 -6.416 6.717 1.701 1.00 0.00 O ATOM 616 CB GLN A 46 -5.886 9.851 1.846 1.00 0.00 C ATOM 617 CG GLN A 46 -6.300 11.120 2.574 1.00 0.00 C ATOM 618 CD GLN A 46 -6.650 12.249 1.623 1.00 0.00 C ATOM 619 OE1 GLN A 46 -7.725 12.260 1.024 1.00 0.00 O ATOM 620 NE2 GLN A 46 -5.739 13.205 1.480 1.00 0.00 N ATOM 0 H GLN A 46 -3.800 9.743 3.179 1.00 0.00 H new ATOM 0 HA GLN A 46 -6.384 8.566 3.493 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -5.011 10.063 1.232 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -6.686 9.553 1.169 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -7.159 10.906 3.210 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -5.490 11.440 3.229 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -4.861 13.154 1.997 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -5.917 13.990 0.853 1.00 0.00 H new ATOM 629 N TYR A 47 -4.194 7.066 1.617 1.00 0.00 N ATOM 630 CA TYR A 47 -3.917 5.861 0.847 1.00 0.00 C ATOM 631 C TYR A 47 -4.056 4.615 1.714 1.00 0.00 C ATOM 632 O TYR A 47 -4.667 3.627 1.308 1.00 0.00 O ATOM 633 CB TYR A 47 -2.515 5.925 0.265 1.00 0.00 C ATOM 634 CG TYR A 47 -2.335 5.096 -0.983 1.00 0.00 C ATOM 635 CD1 TYR A 47 -2.776 5.559 -2.215 1.00 0.00 C ATOM 636 CD2 TYR A 47 -1.720 3.852 -0.929 1.00 0.00 C ATOM 637 CE1 TYR A 47 -2.610 4.804 -3.360 1.00 0.00 C ATOM 638 CE2 TYR A 47 -1.551 3.091 -2.069 1.00 0.00 C ATOM 639 CZ TYR A 47 -1.996 3.571 -3.281 1.00 0.00 C ATOM 640 OH TYR A 47 -1.827 2.817 -4.418 1.00 0.00 O ATOM 0 H TYR A 47 -3.367 7.619 1.843 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.644 5.802 0.037 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -2.273 6.963 0.038 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -1.803 5.589 1.019 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -3.256 6.524 -2.279 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -1.368 3.474 0.019 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.959 5.177 -4.312 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -1.072 2.125 -2.011 1.00 0.00 H new ATOM 0 HH TYR A 47 -0.939 2.988 -4.795 1.00 0.00 H new ATOM 650 N ILE A 48 -3.475 4.668 2.907 1.00 0.00 N ATOM 651 CA ILE A 48 -3.522 3.545 3.831 1.00 0.00 C ATOM 652 C ILE A 48 -4.917 3.358 4.419 1.00 0.00 C ATOM 653 O ILE A 48 -5.314 2.239 4.742 1.00 0.00 O ATOM 654 CB ILE A 48 -2.508 3.724 4.978 1.00 0.00 C ATOM 655 CG1 ILE A 48 -1.112 3.990 4.409 1.00 0.00 C ATOM 656 CG2 ILE A 48 -2.499 2.497 5.882 1.00 0.00 C ATOM 657 CD1 ILE A 48 -0.030 4.069 5.463 1.00 0.00 C ATOM 0 H ILE A 48 -2.965 5.479 3.256 1.00 0.00 H new ATOM 0 HA ILE A 48 -3.261 2.656 3.257 1.00 0.00 H new ATOM 0 HB ILE A 48 -2.807 4.583 5.579 1.00 0.00 H new ATOM 0 HG12 ILE A 48 -0.861 3.199 3.702 1.00 0.00 H new ATOM 0 HG13 ILE A 48 -1.130 4.925 3.849 1.00 0.00 H new ATOM 0 HG21 ILE A 48 -1.777 2.642 6.686 1.00 0.00 H new ATOM 0 HG22 ILE A 48 -3.492 2.352 6.308 1.00 0.00 H new ATOM 0 HG23 ILE A 48 -2.222 1.618 5.300 1.00 0.00 H new ATOM 0 HD11 ILE A 48 0.931 4.259 4.985 1.00 0.00 H new ATOM 0 HD12 ILE A 48 -0.257 4.878 6.157 1.00 0.00 H new ATOM 0 HD13 ILE A 48 0.017 3.126 6.008 1.00 0.00 H new ATOM 669 N ARG A 49 -5.659 4.453 4.562 1.00 0.00 N ATOM 670 CA ARG A 49 -7.008 4.388 5.118 1.00 0.00 C ATOM 671 C ARG A 49 -8.036 3.953 4.081 1.00 0.00 C ATOM 672 O ARG A 49 -9.230 4.217 4.224 1.00 0.00 O ATOM 673 CB ARG A 49 -7.406 5.736 5.722 1.00 0.00 C ATOM 674 CG ARG A 49 -6.571 6.134 6.929 1.00 0.00 C ATOM 675 CD ARG A 49 -7.427 6.292 8.175 1.00 0.00 C ATOM 676 NE ARG A 49 -8.048 7.612 8.249 1.00 0.00 N ATOM 677 CZ ARG A 49 -7.387 8.727 8.556 1.00 0.00 C ATOM 678 NH1 ARG A 49 -6.087 8.685 8.819 1.00 0.00 N ATOM 679 NH2 ARG A 49 -8.029 9.886 8.602 1.00 0.00 N ATOM 0 H ARG A 49 -5.352 5.390 4.303 1.00 0.00 H new ATOM 0 HA ARG A 49 -6.995 3.633 5.904 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -7.315 6.508 4.958 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -8.456 5.698 6.014 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -5.805 5.379 7.107 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -6.054 7.071 6.721 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -8.202 5.526 8.182 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -6.812 6.131 9.060 1.00 0.00 H new ATOM 0 HE ARG A 49 -9.047 7.684 8.054 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -5.589 7.796 8.787 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -5.586 9.542 9.053 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -9.029 9.924 8.402 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -7.523 10.740 8.837 1.00 0.00 H new ATOM 693 N SER A 50 -7.567 3.272 3.051 1.00 0.00 N ATOM 694 CA SER A 50 -8.434 2.777 1.996 1.00 0.00 C ATOM 695 C SER A 50 -9.110 1.476 2.422 1.00 0.00 C ATOM 696 O SER A 50 -8.547 0.705 3.200 1.00 0.00 O ATOM 697 CB SER A 50 -7.633 2.561 0.723 1.00 0.00 C ATOM 698 OG SER A 50 -8.417 2.820 -0.429 1.00 0.00 O ATOM 0 H SER A 50 -6.580 3.047 2.922 1.00 0.00 H new ATOM 0 HA SER A 50 -9.209 3.520 1.806 1.00 0.00 H new ATOM 0 HB2 SER A 50 -6.760 3.213 0.725 1.00 0.00 H new ATOM 0 HB3 SER A 50 -7.265 1.535 0.692 1.00 0.00 H new ATOM 0 HG SER A 50 -8.733 1.973 -0.807 1.00 0.00 H new ATOM 704 N PRO A 51 -10.326 1.207 1.919 1.00 0.00 N ATOM 705 CA PRO A 51 -11.061 -0.013 2.258 1.00 0.00 C ATOM 706 C PRO A 51 -10.474 -1.247 1.579 1.00 0.00 C ATOM 707 O PRO A 51 -10.314 -2.295 2.204 1.00 0.00 O ATOM 708 CB PRO A 51 -12.469 0.268 1.736 1.00 0.00 C ATOM 709 CG PRO A 51 -12.270 1.225 0.611 1.00 0.00 C ATOM 710 CD PRO A 51 -11.077 2.065 0.982 1.00 0.00 C ATOM 0 HA PRO A 51 -11.024 -0.232 3.325 1.00 0.00 H new ATOM 0 HB2 PRO A 51 -12.956 -0.646 1.397 1.00 0.00 H new ATOM 0 HB3 PRO A 51 -13.102 0.696 2.513 1.00 0.00 H new ATOM 0 HG2 PRO A 51 -12.097 0.695 -0.325 1.00 0.00 H new ATOM 0 HG3 PRO A 51 -13.154 1.846 0.467 1.00 0.00 H new ATOM 0 HD2 PRO A 51 -10.480 2.322 0.107 1.00 0.00 H new ATOM 0 HD3 PRO A 51 -11.377 3.003 1.450 1.00 0.00 H new ATOM 718 N HIS A 52 -10.161 -1.113 0.295 1.00 0.00 N ATOM 719 CA HIS A 52 -9.595 -2.216 -0.478 1.00 0.00 C ATOM 720 C HIS A 52 -8.096 -2.369 -0.226 1.00 0.00 C ATOM 721 O HIS A 52 -7.511 -3.405 -0.542 1.00 0.00 O ATOM 722 CB HIS A 52 -9.850 -2.002 -1.973 1.00 0.00 C ATOM 723 CG HIS A 52 -11.178 -1.379 -2.275 1.00 0.00 C ATOM 724 ND1 HIS A 52 -11.492 -0.162 -2.780 1.00 0.00 N flip ATOM 725 CD2 HIS A 52 -12.379 -2.021 -2.052 1.00 0.00 C flip ATOM 726 CE1 HIS A 52 -12.862 -0.093 -2.853 1.00 0.00 C flip ATOM 727 NE2 HIS A 52 -13.373 -1.226 -2.409 1.00 0.00 N flip ATOM 0 H HIS A 52 -10.289 -0.251 -0.235 1.00 0.00 H new ATOM 0 HA HIS A 52 -10.088 -3.132 -0.153 1.00 0.00 H new ATOM 0 HB2 HIS A 52 -9.061 -1.369 -2.380 1.00 0.00 H new ATOM 0 HB3 HIS A 52 -9.784 -2.962 -2.485 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -12.490 -3.017 -1.649 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -13.429 0.752 -3.215 1.00 0.00 H new ATOM 0 HE2 HIS A 52 -14.366 -1.450 -2.351 1.00 0.00 H new ATOM 736 N ALA A 53 -7.474 -1.335 0.336 1.00 0.00 N ATOM 737 CA ALA A 53 -6.045 -1.362 0.615 1.00 0.00 C ATOM 738 C ALA A 53 -5.665 -2.572 1.454 1.00 0.00 C ATOM 739 O ALA A 53 -4.719 -3.294 1.140 1.00 0.00 O ATOM 740 CB ALA A 53 -5.615 -0.083 1.317 1.00 0.00 C ATOM 0 H ALA A 53 -7.940 -0.469 0.606 1.00 0.00 H new ATOM 0 HA ALA A 53 -5.524 -1.436 -0.339 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -4.544 -0.120 1.518 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -5.835 0.773 0.680 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -6.157 0.016 2.257 1.00 0.00 H new ATOM 746 N ARG A 54 -6.410 -2.776 2.524 1.00 0.00 N ATOM 747 CA ARG A 54 -6.169 -3.887 3.432 1.00 0.00 C ATOM 748 C ARG A 54 -6.255 -5.221 2.707 1.00 0.00 C ATOM 749 O ARG A 54 -5.486 -6.142 2.980 1.00 0.00 O ATOM 750 CB ARG A 54 -7.168 -3.857 4.591 1.00 0.00 C ATOM 751 CG ARG A 54 -7.171 -2.544 5.357 1.00 0.00 C ATOM 752 CD ARG A 54 -8.464 -2.356 6.135 1.00 0.00 C ATOM 753 NE ARG A 54 -9.643 -2.611 5.311 1.00 0.00 N ATOM 754 CZ ARG A 54 -10.847 -2.890 5.806 1.00 0.00 C ATOM 755 NH1 ARG A 54 -11.037 -2.944 7.118 1.00 0.00 N ATOM 756 NH2 ARG A 54 -11.864 -3.114 4.985 1.00 0.00 N ATOM 0 H ARG A 54 -7.195 -2.182 2.789 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.159 -3.779 3.828 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -8.169 -4.043 4.202 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -6.937 -4.670 5.280 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -6.325 -2.520 6.044 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -7.040 -1.715 4.661 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -8.471 -3.027 6.994 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -8.508 -1.339 6.525 1.00 0.00 H new ATOM 0 HE ARG A 54 -9.538 -2.573 4.297 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -10.258 -2.771 7.754 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -11.962 -3.158 7.491 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -11.723 -3.072 3.976 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -12.787 -3.328 5.363 1.00 0.00 H new ATOM 770 N ASP A 55 -7.197 -5.315 1.784 1.00 0.00 N ATOM 771 CA ASP A 55 -7.391 -6.535 1.014 1.00 0.00 C ATOM 772 C ASP A 55 -6.205 -6.790 0.100 1.00 0.00 C ATOM 773 O ASP A 55 -5.734 -7.920 -0.030 1.00 0.00 O ATOM 774 CB ASP A 55 -8.672 -6.454 0.197 1.00 0.00 C ATOM 775 CG ASP A 55 -9.244 -7.822 -0.119 1.00 0.00 C ATOM 776 OD1 ASP A 55 -8.455 -8.785 -0.225 1.00 0.00 O ATOM 777 OD2 ASP A 55 -10.480 -7.931 -0.261 1.00 0.00 O ATOM 0 H ASP A 55 -7.841 -4.560 1.548 1.00 0.00 H new ATOM 0 HA ASP A 55 -7.474 -7.366 1.714 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -9.413 -5.871 0.745 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -8.473 -5.923 -0.734 1.00 0.00 H new ATOM 782 N THR A 56 -5.728 -5.728 -0.525 1.00 0.00 N ATOM 783 CA THR A 56 -4.595 -5.813 -1.427 1.00 0.00 C ATOM 784 C THR A 56 -3.366 -6.357 -0.709 1.00 0.00 C ATOM 785 O THR A 56 -2.688 -7.255 -1.208 1.00 0.00 O ATOM 786 CB THR A 56 -4.292 -4.446 -2.018 1.00 0.00 C ATOM 787 OG1 THR A 56 -5.482 -3.699 -2.197 1.00 0.00 O ATOM 788 CG2 THR A 56 -3.581 -4.510 -3.353 1.00 0.00 C ATOM 0 H THR A 56 -6.113 -4.789 -0.422 1.00 0.00 H new ATOM 0 HA THR A 56 -4.852 -6.501 -2.233 1.00 0.00 H new ATOM 0 HB THR A 56 -3.630 -3.965 -1.298 1.00 0.00 H new ATOM 0 HG1 THR A 56 -5.264 -2.822 -2.577 1.00 0.00 H new ATOM 0 HG21 THR A 56 -3.396 -3.499 -3.716 1.00 0.00 H new ATOM 0 HG22 THR A 56 -2.631 -5.032 -3.235 1.00 0.00 H new ATOM 0 HG23 THR A 56 -4.202 -5.045 -4.071 1.00 0.00 H new ATOM 796 N LEU A 57 -3.085 -5.806 0.468 1.00 0.00 N ATOM 797 CA LEU A 57 -1.943 -6.232 1.256 1.00 0.00 C ATOM 798 C LEU A 57 -2.062 -7.698 1.638 1.00 0.00 C ATOM 799 O LEU A 57 -1.132 -8.481 1.449 1.00 0.00 O ATOM 800 CB LEU A 57 -1.813 -5.363 2.503 1.00 0.00 C ATOM 801 CG LEU A 57 -0.762 -4.258 2.415 1.00 0.00 C ATOM 802 CD1 LEU A 57 -1.424 -2.889 2.389 1.00 0.00 C ATOM 803 CD2 LEU A 57 0.220 -4.354 3.573 1.00 0.00 C ATOM 0 H LEU A 57 -3.637 -5.062 0.894 1.00 0.00 H new ATOM 0 HA LEU A 57 -1.044 -6.115 0.650 1.00 0.00 H new ATOM 0 HB2 LEU A 57 -2.781 -4.907 2.712 1.00 0.00 H new ATOM 0 HB3 LEU A 57 -1.573 -6.005 3.351 1.00 0.00 H new ATOM 0 HG LEU A 57 -0.208 -4.390 1.486 1.00 0.00 H new ATOM 0 HD11 LEU A 57 -0.658 -2.116 2.326 1.00 0.00 H new ATOM 0 HD12 LEU A 57 -2.082 -2.819 1.523 1.00 0.00 H new ATOM 0 HD13 LEU A 57 -2.007 -2.749 3.299 1.00 0.00 H new ATOM 0 HD21 LEU A 57 0.959 -3.557 3.490 1.00 0.00 H new ATOM 0 HD22 LEU A 57 -0.318 -4.253 4.516 1.00 0.00 H new ATOM 0 HD23 LEU A 57 0.723 -5.321 3.544 1.00 0.00 H new ATOM 815 N THR A 58 -3.217 -8.057 2.172 1.00 0.00 N ATOM 816 CA THR A 58 -3.475 -9.426 2.581 1.00 0.00 C ATOM 817 C THR A 58 -3.407 -10.362 1.384 1.00 0.00 C ATOM 818 O THR A 58 -2.824 -11.443 1.463 1.00 0.00 O ATOM 819 CB THR A 58 -4.840 -9.537 3.262 1.00 0.00 C ATOM 820 OG1 THR A 58 -5.121 -8.370 4.014 1.00 0.00 O ATOM 821 CG2 THR A 58 -4.947 -10.721 4.198 1.00 0.00 C ATOM 0 H THR A 58 -3.994 -7.416 2.333 1.00 0.00 H new ATOM 0 HA THR A 58 -2.706 -9.719 3.296 1.00 0.00 H new ATOM 0 HB THR A 58 -5.557 -9.668 2.452 1.00 0.00 H new ATOM 0 HG1 THR A 58 -5.633 -7.741 3.463 1.00 0.00 H new ATOM 0 HG21 THR A 58 -5.940 -10.741 4.648 1.00 0.00 H new ATOM 0 HG22 THR A 58 -4.783 -11.642 3.639 1.00 0.00 H new ATOM 0 HG23 THR A 58 -4.195 -10.634 4.982 1.00 0.00 H new ATOM 829 N SER A 59 -3.990 -9.935 0.268 1.00 0.00 N ATOM 830 CA SER A 59 -3.975 -10.727 -0.946 1.00 0.00 C ATOM 831 C SER A 59 -2.552 -11.131 -1.283 1.00 0.00 C ATOM 832 O SER A 59 -2.298 -12.218 -1.802 1.00 0.00 O ATOM 833 CB SER A 59 -4.575 -9.934 -2.091 1.00 0.00 C ATOM 834 OG SER A 59 -5.101 -10.789 -3.091 1.00 0.00 O ATOM 0 H SER A 59 -4.478 -9.043 0.184 1.00 0.00 H new ATOM 0 HA SER A 59 -4.571 -11.626 -0.790 1.00 0.00 H new ATOM 0 HB2 SER A 59 -5.365 -9.285 -1.712 1.00 0.00 H new ATOM 0 HB3 SER A 59 -3.813 -9.287 -2.527 1.00 0.00 H new ATOM 0 HG SER A 59 -5.482 -10.250 -3.815 1.00 0.00 H new ATOM 840 N CYS A 60 -1.628 -10.238 -0.964 1.00 0.00 N ATOM 841 CA CYS A 60 -0.220 -10.466 -1.202 1.00 0.00 C ATOM 842 C CYS A 60 0.367 -11.350 -0.108 1.00 0.00 C ATOM 843 O CYS A 60 1.269 -12.149 -0.358 1.00 0.00 O ATOM 844 CB CYS A 60 0.510 -9.128 -1.246 1.00 0.00 C ATOM 845 SG CYS A 60 1.802 -9.030 -2.528 1.00 0.00 S ATOM 0 H CYS A 60 -1.838 -9.337 -0.534 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.097 -10.976 -2.158 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -0.217 -8.334 -1.416 1.00 0.00 H new ATOM 0 HB3 CYS A 60 0.964 -8.941 -0.273 1.00 0.00 H new ATOM 850 N GLY A 61 -0.154 -11.201 1.109 1.00 0.00 N ATOM 851 CA GLY A 61 0.330 -11.994 2.221 1.00 0.00 C ATOM 852 C GLY A 61 1.761 -11.662 2.592 1.00 0.00 C ATOM 853 O GLY A 61 2.618 -12.544 2.631 1.00 0.00 O ATOM 0 H GLY A 61 -0.901 -10.546 1.341 1.00 0.00 H new ATOM 0 HA2 GLY A 61 -0.313 -11.831 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 61 0.260 -13.052 1.966 1.00 0.00 H new ATOM 857 N LEU A 62 2.020 -10.389 2.877 1.00 0.00 N ATOM 858 CA LEU A 62 3.359 -9.954 3.258 1.00 0.00 C ATOM 859 C LEU A 62 3.377 -9.474 4.706 1.00 0.00 C ATOM 860 O LEU A 62 3.723 -10.228 5.615 1.00 0.00 O ATOM 861 CB LEU A 62 3.890 -8.848 2.325 1.00 0.00 C ATOM 862 CG LEU A 62 2.843 -8.063 1.515 1.00 0.00 C ATOM 863 CD1 LEU A 62 2.680 -6.652 2.062 1.00 0.00 C ATOM 864 CD2 LEU A 62 3.244 -8.012 0.050 1.00 0.00 C ATOM 0 H LEU A 62 1.324 -9.644 2.851 1.00 0.00 H new ATOM 0 HA LEU A 62 4.019 -10.816 3.161 1.00 0.00 H new ATOM 0 HB2 LEU A 62 4.456 -8.138 2.928 1.00 0.00 H new ATOM 0 HB3 LEU A 62 4.591 -9.302 1.625 1.00 0.00 H new ATOM 0 HG LEU A 62 1.886 -8.578 1.604 1.00 0.00 H new ATOM 0 HD11 LEU A 62 1.935 -6.117 1.473 1.00 0.00 H new ATOM 0 HD12 LEU A 62 2.355 -6.700 3.101 1.00 0.00 H new ATOM 0 HD13 LEU A 62 3.633 -6.127 2.004 1.00 0.00 H new ATOM 0 HD21 LEU A 62 2.496 -7.454 -0.513 1.00 0.00 H new ATOM 0 HD22 LEU A 62 4.212 -7.519 -0.045 1.00 0.00 H new ATOM 0 HD23 LEU A 62 3.313 -9.026 -0.344 1.00 0.00 H new ATOM 876 N ALA A 63 3.000 -8.219 4.914 1.00 0.00 N ATOM 877 CA ALA A 63 2.970 -7.642 6.247 1.00 0.00 C ATOM 878 C ALA A 63 1.903 -6.559 6.356 1.00 0.00 C ATOM 879 O ALA A 63 1.463 -6.004 5.351 1.00 0.00 O ATOM 880 CB ALA A 63 4.337 -7.083 6.613 1.00 0.00 C ATOM 0 H ALA A 63 2.710 -7.581 4.172 1.00 0.00 H new ATOM 0 HA ALA A 63 2.715 -8.434 6.951 1.00 0.00 H new ATOM 0 HB1 ALA A 63 4.299 -6.654 7.614 1.00 0.00 H new ATOM 0 HB2 ALA A 63 5.076 -7.884 6.589 1.00 0.00 H new ATOM 0 HB3 ALA A 63 4.617 -6.310 5.898 1.00 0.00 H new ATOM 886 N VAL A 64 1.496 -6.262 7.585 1.00 0.00 N ATOM 887 CA VAL A 64 0.491 -5.248 7.835 1.00 0.00 C ATOM 888 C VAL A 64 1.116 -4.021 8.498 1.00 0.00 C ATOM 889 O VAL A 64 1.964 -4.155 9.381 1.00 0.00 O ATOM 890 CB VAL A 64 -0.642 -5.801 8.726 1.00 0.00 C ATOM 891 CG1 VAL A 64 -0.155 -6.024 10.151 1.00 0.00 C ATOM 892 CG2 VAL A 64 -1.847 -4.873 8.705 1.00 0.00 C ATOM 0 H VAL A 64 1.853 -6.716 8.426 1.00 0.00 H new ATOM 0 HA VAL A 64 0.069 -4.956 6.874 1.00 0.00 H new ATOM 0 HB VAL A 64 -0.949 -6.765 8.321 1.00 0.00 H new ATOM 0 HG11 VAL A 64 -0.972 -6.414 10.758 1.00 0.00 H new ATOM 0 HG12 VAL A 64 0.667 -6.740 10.147 1.00 0.00 H new ATOM 0 HG13 VAL A 64 0.189 -5.078 10.570 1.00 0.00 H new ATOM 0 HG21 VAL A 64 -2.633 -5.283 9.340 1.00 0.00 H new ATOM 0 HG22 VAL A 64 -1.556 -3.890 9.076 1.00 0.00 H new ATOM 0 HG23 VAL A 64 -2.217 -4.780 7.684 1.00 0.00 H new ATOM 902 N PRO A 65 0.713 -2.804 8.084 1.00 0.00 N ATOM 903 CA PRO A 65 1.249 -1.562 8.652 1.00 0.00 C ATOM 904 C PRO A 65 1.067 -1.496 10.165 1.00 0.00 C ATOM 905 O PRO A 65 0.873 -2.518 10.822 1.00 0.00 O ATOM 906 CB PRO A 65 0.438 -0.459 7.957 1.00 0.00 C ATOM 907 CG PRO A 65 -0.750 -1.151 7.387 1.00 0.00 C ATOM 908 CD PRO A 65 -0.286 -2.534 7.040 1.00 0.00 C ATOM 0 HA PRO A 65 2.323 -1.472 8.491 1.00 0.00 H new ATOM 0 HB2 PRO A 65 0.141 0.316 8.663 1.00 0.00 H new ATOM 0 HB3 PRO A 65 1.023 0.028 7.176 1.00 0.00 H new ATOM 0 HG2 PRO A 65 -1.568 -1.182 8.107 1.00 0.00 H new ATOM 0 HG3 PRO A 65 -1.121 -0.630 6.505 1.00 0.00 H new ATOM 0 HD2 PRO A 65 -1.103 -3.255 7.064 1.00 0.00 H new ATOM 0 HD3 PRO A 65 0.148 -2.578 6.041 1.00 0.00 H new ATOM 916 N HIS A 66 1.135 -0.289 10.713 1.00 0.00 N ATOM 917 CA HIS A 66 0.984 -0.097 12.151 1.00 0.00 C ATOM 918 C HIS A 66 2.047 -0.885 12.911 1.00 0.00 C ATOM 919 O HIS A 66 1.809 -1.358 14.023 1.00 0.00 O ATOM 920 CB HIS A 66 -0.411 -0.534 12.603 1.00 0.00 C ATOM 921 CG HIS A 66 -1.520 0.125 11.843 1.00 0.00 C ATOM 922 ND1 HIS A 66 -2.452 -0.578 11.110 1.00 0.00 N ATOM 923 CD2 HIS A 66 -1.845 1.432 11.704 1.00 0.00 C ATOM 924 CE1 HIS A 66 -3.300 0.268 10.554 1.00 0.00 C ATOM 925 NE2 HIS A 66 -2.954 1.493 10.900 1.00 0.00 N ATOM 0 H HIS A 66 1.293 0.570 10.186 1.00 0.00 H new ATOM 0 HA HIS A 66 1.111 0.963 12.370 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -0.498 -1.615 12.492 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -0.526 -0.312 13.664 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -1.327 2.271 12.145 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -4.135 0.002 9.923 1.00 0.00 H new ATOM 0 HE2 HIS A 66 -3.434 2.347 10.616 1.00 0.00 H new ATOM 934 N CYS A 67 3.220 -1.024 12.298 1.00 0.00 N ATOM 935 CA CYS A 67 4.324 -1.758 12.910 1.00 0.00 C ATOM 936 C CYS A 67 4.687 -1.164 14.267 1.00 0.00 C ATOM 937 O CYS A 67 5.539 -1.757 14.962 1.00 0.00 O ATOM 938 CB CYS A 67 5.550 -1.744 11.991 1.00 0.00 C ATOM 939 SG CYS A 67 5.183 -2.110 10.242 1.00 0.00 S ATOM 940 OXT CYS A 67 4.116 -0.112 14.624 1.00 0.00 O ATOM 0 H CYS A 67 3.430 -0.638 11.378 1.00 0.00 H new ATOM 0 HA CYS A 67 4.001 -2.789 13.058 1.00 0.00 H new ATOM 0 HB2 CYS A 67 6.025 -0.765 12.053 1.00 0.00 H new ATOM 0 HB3 CYS A 67 6.273 -2.472 12.358 1.00 0.00 H new