USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 345 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 19 TYR OH : rot 50:sc= -1.82! USER MOD Set 1.2: B 26 TYR OH : rot 180:sc= -0.82 USER MOD Set 2.1: A 12 SER OG : rot 150:sc= 1.42 USER MOD Set 2.2: A 14 TYR OH : rot -2:sc= 2.51 USER MOD Set 2.3: B 4 GLN : amide:sc= -1.51 K(o=2.4,f=-7.9!) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.202 F(o=-1.2,f=-0.2) USER MOD Single : A 8 THR OG1 : rot 180:sc= -0.333 USER MOD Single : A 9 SER OG : rot 85:sc= 0.95 USER MOD Single : A 15 GLN : amide:sc= -1.99! C(o=-2!,f=-6.5!) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.297 F(o=-2.1!,f=-0.3) USER MOD Single : A 21 ASN : amide:sc= -7.69! C(o=-7.7!,f=-15!) USER MOD Single : B 1 PHE N :NH3+ 143:sc= 0.0237 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.845! C(o=-0.84!,f=-9.1!) USER MOD Single : B 5 HIS : no HD1:sc= -1.42 X(o=-1.4,f=-1.4) USER MOD Single : B 10 HIS : no HE2:sc= 0.527 K(o=0.53,f=-4!) USER MOD Single : B 16 TYR OH : rot 160:sc= 0.388 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -1.528 -4.846 -0.753 1.00 1.51 N ATOM 9 CA ILE A 2 -0.166 -4.192 -0.699 1.00 0.85 C ATOM 10 C ILE A 2 0.819 -4.923 0.196 1.00 1.19 C ATOM 11 O ILE A 2 1.981 -5.033 -0.112 1.00 0.99 O ATOM 12 CB ILE A 2 -0.252 -2.753 -0.149 1.00 0.90 C ATOM 13 CG1 ILE A 2 -1.334 -2.653 0.959 1.00 1.07 C ATOM 14 CG2 ILE A 2 -0.549 -1.803 -1.288 1.00 1.78 C ATOM 15 CD1 ILE A 2 -1.116 -1.391 1.802 1.00 1.44 C ATOM 0 HA ILE A 2 0.183 -4.213 -1.731 1.00 0.85 H new ATOM 0 HB ILE A 2 0.702 -2.479 0.301 1.00 0.90 H new ATOM 0 HG12 ILE A 2 -2.326 -2.630 0.507 1.00 1.07 H new ATOM 0 HG13 ILE A 2 -1.294 -3.536 1.597 1.00 1.07 H new ATOM 0 HG21 ILE A 2 -0.611 -0.784 -0.905 1.00 1.78 H new ATOM 0 HG22 ILE A 2 0.247 -1.864 -2.030 1.00 1.78 H new ATOM 0 HG23 ILE A 2 -1.498 -2.075 -1.751 1.00 1.78 H new ATOM 0 HD11 ILE A 2 -1.882 -1.333 2.575 1.00 1.44 H new ATOM 0 HD12 ILE A 2 -0.132 -1.431 2.268 1.00 1.44 H new ATOM 0 HD13 ILE A 2 -1.179 -0.511 1.162 1.00 1.44 H new ATOM 27 N VAL A 3 0.336 -5.380 1.304 1.00 1.80 N ATOM 28 CA VAL A 3 1.182 -6.119 2.290 1.00 2.14 C ATOM 29 C VAL A 3 2.464 -6.826 1.797 1.00 2.23 C ATOM 30 O VAL A 3 3.537 -6.267 1.951 1.00 2.25 O ATOM 31 CB VAL A 3 0.210 -7.120 3.017 1.00 2.60 C ATOM 32 CG1 VAL A 3 -0.713 -6.301 3.923 1.00 3.04 C ATOM 33 CG2 VAL A 3 -0.748 -7.836 2.021 1.00 2.53 C ATOM 0 H VAL A 3 -0.639 -5.274 1.585 1.00 1.80 H new ATOM 0 HA VAL A 3 1.627 -5.365 2.940 1.00 2.14 H new ATOM 0 HB VAL A 3 0.827 -7.850 3.541 1.00 2.60 H new ATOM 0 HG11 VAL A 3 -1.400 -6.969 4.442 1.00 3.04 H new ATOM 0 HG12 VAL A 3 -0.116 -5.756 4.654 1.00 3.04 H new ATOM 0 HG13 VAL A 3 -1.281 -5.594 3.319 1.00 3.04 H new ATOM 0 HG21 VAL A 3 -1.400 -8.517 2.569 1.00 2.53 H new ATOM 0 HG22 VAL A 3 -1.353 -7.094 1.501 1.00 2.53 H new ATOM 0 HG23 VAL A 3 -0.163 -8.400 1.295 1.00 2.53 H new ATOM 43 N GLU A 4 2.376 -7.974 1.195 1.00 2.35 N ATOM 44 CA GLU A 4 3.615 -8.672 0.726 1.00 2.56 C ATOM 45 C GLU A 4 4.273 -8.022 -0.516 1.00 2.23 C ATOM 46 O GLU A 4 5.058 -8.604 -1.240 1.00 2.13 O ATOM 47 CB GLU A 4 3.211 -10.156 0.461 1.00 3.04 C ATOM 48 CG GLU A 4 2.396 -10.367 -0.881 1.00 2.40 C ATOM 49 CD GLU A 4 0.984 -9.821 -0.924 1.00 2.91 C ATOM 50 OE1 GLU A 4 0.780 -8.627 -0.861 1.00 3.02 O ATOM 51 OE2 GLU A 4 0.080 -10.618 -1.046 1.00 3.56 O ATOM 0 H GLU A 4 1.503 -8.465 1.004 1.00 2.35 H new ATOM 0 HA GLU A 4 4.385 -8.596 1.493 1.00 2.56 H new ATOM 0 HB2 GLU A 4 4.113 -10.768 0.428 1.00 3.04 H new ATOM 0 HB3 GLU A 4 2.613 -10.515 1.299 1.00 3.04 H new ATOM 0 HG2 GLU A 4 2.960 -9.911 -1.695 1.00 2.40 H new ATOM 0 HG3 GLU A 4 2.351 -11.437 -1.085 1.00 2.40 H new ATOM 58 N GLN A 5 3.952 -6.786 -0.735 1.00 2.32 N ATOM 59 CA GLN A 5 4.472 -5.959 -1.873 1.00 2.03 C ATOM 60 C GLN A 5 5.214 -4.745 -1.277 1.00 1.71 C ATOM 61 O GLN A 5 6.396 -4.536 -1.429 1.00 1.96 O ATOM 62 CB GLN A 5 3.235 -5.492 -2.742 1.00 2.05 C ATOM 63 CG GLN A 5 2.164 -6.617 -2.934 1.00 2.70 C ATOM 64 CD GLN A 5 2.532 -7.724 -3.904 1.00 2.79 C ATOM 65 OE1 GLN A 5 3.469 -8.561 -3.656 1.00 2.82 O flip ATOM 66 NE2 GLN A 5 1.952 -7.866 -4.955 1.00 3.47 N flip ATOM 0 H GLN A 5 3.306 -6.274 -0.134 1.00 2.32 H new ATOM 0 HA GLN A 5 5.159 -6.522 -2.505 1.00 2.03 H new ATOM 0 HB2 GLN A 5 2.768 -4.630 -2.265 1.00 2.05 H new ATOM 0 HB3 GLN A 5 3.588 -5.163 -3.719 1.00 2.05 H new ATOM 0 HG2 GLN A 5 1.958 -7.066 -1.962 1.00 2.70 H new ATOM 0 HG3 GLN A 5 1.237 -6.155 -3.275 1.00 2.70 H new ATOM 0 HE21 GLN A 5 1.196 -7.231 -5.210 1.00 3.47 H new ATOM 0 HE22 GLN A 5 2.219 -8.621 -5.587 1.00 3.47 H new ATOM 75 N CYS A 6 4.476 -3.969 -0.555 1.00 1.41 N ATOM 76 CA CYS A 6 5.030 -2.737 0.079 1.00 1.19 C ATOM 77 C CYS A 6 5.904 -3.071 1.274 1.00 1.02 C ATOM 78 O CYS A 6 6.895 -2.429 1.542 1.00 0.79 O ATOM 79 CB CYS A 6 3.803 -1.919 0.413 1.00 1.35 C ATOM 80 SG CYS A 6 2.747 -1.607 -1.019 1.00 1.38 S ATOM 0 H CYS A 6 3.487 -4.133 -0.368 1.00 1.41 H new ATOM 0 HA CYS A 6 5.704 -2.177 -0.569 1.00 1.19 H new ATOM 0 HB2 CYS A 6 3.225 -2.438 1.177 1.00 1.35 H new ATOM 0 HB3 CYS A 6 4.114 -0.966 0.842 1.00 1.35 H new ATOM 86 N CYS A 7 5.515 -4.103 1.955 1.00 1.28 N ATOM 87 CA CYS A 7 6.282 -4.531 3.150 1.00 1.17 C ATOM 88 C CYS A 7 7.114 -5.820 2.842 1.00 1.21 C ATOM 89 O CYS A 7 7.702 -6.436 3.706 1.00 1.41 O ATOM 90 CB CYS A 7 5.156 -4.636 4.193 1.00 1.57 C ATOM 91 SG CYS A 7 5.592 -5.103 5.891 1.00 1.91 S ATOM 0 H CYS A 7 4.697 -4.671 1.736 1.00 1.28 H new ATOM 0 HA CYS A 7 7.070 -3.868 3.507 1.00 1.17 H new ATOM 0 HB2 CYS A 7 4.650 -3.671 4.234 1.00 1.57 H new ATOM 0 HB3 CYS A 7 4.430 -5.361 3.826 1.00 1.57 H new ATOM 97 N THR A 8 7.136 -6.198 1.584 1.00 1.16 N ATOM 98 CA THR A 8 7.914 -7.430 1.123 1.00 1.43 C ATOM 99 C THR A 8 8.357 -7.398 -0.364 1.00 1.59 C ATOM 100 O THR A 8 9.532 -7.442 -0.653 1.00 1.22 O ATOM 101 CB THR A 8 7.090 -8.735 1.312 1.00 1.85 C ATOM 102 OG1 THR A 8 6.542 -8.707 2.615 1.00 2.39 O ATOM 103 CG2 THR A 8 8.008 -9.914 1.511 1.00 1.93 C ATOM 0 H THR A 8 6.646 -5.708 0.836 1.00 1.16 H new ATOM 0 HA THR A 8 8.803 -7.415 1.754 1.00 1.43 H new ATOM 0 HB THR A 8 6.407 -8.805 0.465 1.00 1.85 H new ATOM 0 HG1 THR A 8 6.014 -9.519 2.765 1.00 2.39 H new ATOM 0 HG21 THR A 8 7.415 -10.819 1.642 1.00 1.93 H new ATOM 0 HG22 THR A 8 8.652 -10.025 0.639 1.00 1.93 H new ATOM 0 HG23 THR A 8 8.622 -9.752 2.397 1.00 1.93 H new ATOM 111 N SER A 9 7.435 -7.317 -1.292 1.00 2.23 N ATOM 112 CA SER A 9 7.792 -7.282 -2.781 1.00 2.56 C ATOM 113 C SER A 9 7.529 -5.898 -3.417 1.00 2.43 C ATOM 114 O SER A 9 6.533 -5.654 -4.065 1.00 3.10 O ATOM 115 CB SER A 9 6.964 -8.319 -3.564 1.00 2.92 C ATOM 116 OG SER A 9 7.115 -9.505 -2.796 1.00 4.58 O ATOM 0 H SER A 9 6.435 -7.272 -1.098 1.00 2.23 H new ATOM 0 HA SER A 9 8.857 -7.508 -2.840 1.00 2.56 H new ATOM 0 HB2 SER A 9 5.918 -8.022 -3.644 1.00 2.92 H new ATOM 0 HB3 SER A 9 7.337 -8.447 -4.580 1.00 2.92 H new ATOM 0 HG SER A 9 6.449 -9.516 -2.077 1.00 4.58 H new ATOM 122 N ILE A 10 8.483 -5.058 -3.177 1.00 1.98 N ATOM 123 CA ILE A 10 8.564 -3.607 -3.634 1.00 1.75 C ATOM 124 C ILE A 10 7.312 -2.970 -4.311 1.00 1.68 C ATOM 125 O ILE A 10 7.031 -3.086 -5.491 1.00 1.91 O ATOM 126 CB ILE A 10 9.823 -3.482 -4.577 1.00 2.41 C ATOM 127 CG1 ILE A 10 11.094 -3.670 -3.710 1.00 2.70 C ATOM 128 CG2 ILE A 10 9.867 -2.060 -5.206 1.00 2.09 C ATOM 129 CD1 ILE A 10 12.376 -3.728 -4.584 1.00 3.32 C ATOM 0 H ILE A 10 9.299 -5.329 -2.629 1.00 1.98 H new ATOM 0 HA ILE A 10 8.637 -3.024 -2.716 1.00 1.75 H new ATOM 0 HB ILE A 10 9.770 -4.231 -5.367 1.00 2.41 H new ATOM 0 HG12 ILE A 10 11.175 -2.849 -2.998 1.00 2.70 H new ATOM 0 HG13 ILE A 10 11.007 -4.588 -3.129 1.00 2.70 H new ATOM 0 HG21 ILE A 10 10.738 -1.977 -5.857 1.00 2.09 H new ATOM 0 HG22 ILE A 10 8.961 -1.892 -5.788 1.00 2.09 H new ATOM 0 HG23 ILE A 10 9.933 -1.314 -4.414 1.00 2.09 H new ATOM 0 HD11 ILE A 10 13.248 -3.860 -3.943 1.00 3.32 H new ATOM 0 HD12 ILE A 10 12.306 -4.565 -5.278 1.00 3.32 H new ATOM 0 HD13 ILE A 10 12.476 -2.799 -5.145 1.00 3.32 H new ATOM 141 N CYS A 11 6.591 -2.280 -3.469 1.00 1.50 N ATOM 142 CA CYS A 11 5.334 -1.565 -3.855 1.00 1.58 C ATOM 143 C CYS A 11 5.216 -0.133 -3.279 1.00 1.70 C ATOM 144 O CYS A 11 5.028 0.060 -2.095 1.00 2.24 O ATOM 145 CB CYS A 11 4.196 -2.463 -3.404 1.00 1.66 C ATOM 146 SG CYS A 11 2.529 -1.810 -3.140 1.00 1.46 S ATOM 0 H CYS A 11 6.833 -2.178 -2.483 1.00 1.50 H new ATOM 0 HA CYS A 11 5.318 -1.398 -4.932 1.00 1.58 H new ATOM 0 HB2 CYS A 11 4.111 -3.262 -4.141 1.00 1.66 H new ATOM 0 HB3 CYS A 11 4.508 -2.925 -2.467 1.00 1.66 H new ATOM 152 N SER A 12 5.326 0.840 -4.136 1.00 1.23 N ATOM 153 CA SER A 12 5.227 2.281 -3.683 1.00 1.43 C ATOM 154 C SER A 12 3.881 2.956 -3.860 1.00 1.13 C ATOM 155 O SER A 12 2.890 2.313 -4.101 1.00 1.29 O ATOM 156 CB SER A 12 6.250 3.156 -4.430 1.00 1.48 C ATOM 157 OG SER A 12 7.555 2.597 -4.330 1.00 2.74 O ATOM 0 H SER A 12 5.481 0.714 -5.136 1.00 1.23 H new ATOM 0 HA SER A 12 5.415 2.208 -2.612 1.00 1.43 H new ATOM 0 HB2 SER A 12 5.965 3.243 -5.479 1.00 1.48 H new ATOM 0 HB3 SER A 12 6.247 4.164 -4.014 1.00 1.48 H new ATOM 0 HG SER A 12 8.074 2.834 -5.127 1.00 2.74 H new ATOM 163 N LEU A 13 3.873 4.257 -3.717 1.00 1.12 N ATOM 164 CA LEU A 13 2.675 5.137 -3.853 1.00 0.86 C ATOM 165 C LEU A 13 1.810 4.540 -4.948 1.00 0.86 C ATOM 166 O LEU A 13 0.715 4.054 -4.776 1.00 0.71 O ATOM 167 CB LEU A 13 3.323 6.522 -4.157 1.00 1.13 C ATOM 168 CG LEU A 13 2.370 7.671 -4.484 1.00 0.91 C ATOM 169 CD1 LEU A 13 1.430 7.367 -5.641 1.00 1.83 C ATOM 170 CD2 LEU A 13 1.556 7.993 -3.250 1.00 1.47 C ATOM 0 H LEU A 13 4.719 4.780 -3.494 1.00 1.12 H new ATOM 0 HA LEU A 13 2.004 5.235 -2.999 1.00 0.86 H new ATOM 0 HB2 LEU A 13 3.923 6.813 -3.295 1.00 1.13 H new ATOM 0 HB3 LEU A 13 4.008 6.400 -4.996 1.00 1.13 H new ATOM 0 HG LEU A 13 2.981 8.519 -4.793 1.00 0.91 H new ATOM 0 HD11 LEU A 13 0.782 8.225 -5.819 1.00 1.83 H new ATOM 0 HD12 LEU A 13 2.013 7.160 -6.539 1.00 1.83 H new ATOM 0 HD13 LEU A 13 0.821 6.497 -5.396 1.00 1.83 H new ATOM 0 HD21 LEU A 13 0.871 8.812 -3.469 1.00 1.47 H new ATOM 0 HD22 LEU A 13 0.986 7.114 -2.950 1.00 1.47 H new ATOM 0 HD23 LEU A 13 2.224 8.286 -2.440 1.00 1.47 H new ATOM 182 N TYR A 14 2.443 4.584 -6.078 1.00 1.10 N ATOM 183 CA TYR A 14 1.775 4.055 -7.305 1.00 1.21 C ATOM 184 C TYR A 14 1.154 2.661 -7.128 1.00 0.91 C ATOM 185 O TYR A 14 0.124 2.387 -7.706 1.00 0.85 O ATOM 186 CB TYR A 14 2.778 4.016 -8.508 1.00 1.60 C ATOM 187 CG TYR A 14 4.250 3.856 -8.113 1.00 1.84 C ATOM 188 CD1 TYR A 14 5.001 4.968 -7.802 1.00 2.03 C ATOM 189 CD2 TYR A 14 4.848 2.619 -8.060 1.00 2.39 C ATOM 190 CE1 TYR A 14 6.332 4.841 -7.441 1.00 2.22 C ATOM 191 CE2 TYR A 14 6.178 2.496 -7.699 1.00 2.68 C ATOM 192 CZ TYR A 14 6.930 3.599 -7.386 1.00 2.40 C ATOM 193 OH TYR A 14 8.242 3.441 -6.998 1.00 2.71 O ATOM 0 H TYR A 14 3.383 4.957 -6.213 1.00 1.10 H new ATOM 0 HA TYR A 14 0.957 4.747 -7.507 1.00 1.21 H new ATOM 0 HB2 TYR A 14 2.502 3.193 -9.167 1.00 1.60 H new ATOM 0 HB3 TYR A 14 2.669 4.935 -9.084 1.00 1.60 H new ATOM 0 HD1 TYR A 14 4.548 5.948 -7.840 1.00 2.03 H new ATOM 0 HD2 TYR A 14 4.275 1.736 -8.302 1.00 2.39 H new ATOM 0 HE1 TYR A 14 6.907 5.723 -7.200 1.00 2.22 H new ATOM 0 HE2 TYR A 14 6.631 1.516 -7.663 1.00 2.68 H new ATOM 0 HH TYR A 14 8.640 4.320 -6.824 1.00 2.71 H new ATOM 203 N GLN A 15 1.756 1.799 -6.343 1.00 0.79 N ATOM 204 CA GLN A 15 1.108 0.451 -6.204 1.00 0.50 C ATOM 205 C GLN A 15 0.030 0.504 -5.128 1.00 0.08 C ATOM 206 O GLN A 15 -0.983 -0.163 -5.182 1.00 0.55 O ATOM 207 CB GLN A 15 2.258 -0.527 -5.932 1.00 0.73 C ATOM 208 CG GLN A 15 3.004 -0.752 -7.309 1.00 0.67 C ATOM 209 CD GLN A 15 4.449 -1.103 -7.063 1.00 1.98 C ATOM 210 OE1 GLN A 15 5.244 -0.252 -6.739 1.00 2.47 O ATOM 211 NE2 GLN A 15 4.860 -2.314 -7.174 1.00 2.96 N ATOM 0 H GLN A 15 2.618 1.952 -5.819 1.00 0.79 H new ATOM 0 HA GLN A 15 0.574 0.119 -7.095 1.00 0.50 H new ATOM 0 HB2 GLN A 15 2.940 -0.123 -5.184 1.00 0.73 H new ATOM 0 HB3 GLN A 15 1.878 -1.470 -5.540 1.00 0.73 H new ATOM 0 HG2 GLN A 15 2.518 -1.551 -7.869 1.00 0.67 H new ATOM 0 HG3 GLN A 15 2.939 0.149 -7.918 1.00 0.67 H new ATOM 0 HE21 GLN A 15 4.209 -3.051 -7.446 1.00 2.96 H new ATOM 0 HE22 GLN A 15 5.838 -2.540 -6.990 1.00 2.96 H new ATOM 220 N LEU A 16 0.272 1.313 -4.154 1.00 0.37 N ATOM 221 CA LEU A 16 -0.707 1.484 -3.051 1.00 0.12 C ATOM 222 C LEU A 16 -2.014 1.940 -3.782 1.00 0.46 C ATOM 223 O LEU A 16 -3.109 1.461 -3.559 1.00 0.74 O ATOM 224 CB LEU A 16 -0.155 2.560 -2.040 1.00 0.20 C ATOM 225 CG LEU A 16 0.357 1.848 -0.755 1.00 1.01 C ATOM 226 CD1 LEU A 16 1.585 1.005 -1.060 1.00 1.00 C ATOM 227 CD2 LEU A 16 0.782 2.858 0.295 1.00 1.95 C ATOM 0 H LEU A 16 1.119 1.875 -4.068 1.00 0.37 H new ATOM 0 HA LEU A 16 -0.889 0.588 -2.458 1.00 0.12 H new ATOM 0 HB2 LEU A 16 0.653 3.127 -2.501 1.00 0.20 H new ATOM 0 HB3 LEU A 16 -0.940 3.273 -1.786 1.00 0.20 H new ATOM 0 HG LEU A 16 -0.465 1.231 -0.392 1.00 1.01 H new ATOM 0 HD11 LEU A 16 1.926 0.516 -0.148 1.00 1.00 H new ATOM 0 HD12 LEU A 16 1.332 0.249 -1.804 1.00 1.00 H new ATOM 0 HD13 LEU A 16 2.378 1.644 -1.448 1.00 1.00 H new ATOM 0 HD21 LEU A 16 1.135 2.333 1.183 1.00 1.95 H new ATOM 0 HD22 LEU A 16 1.584 3.480 -0.102 1.00 1.95 H new ATOM 0 HD23 LEU A 16 -0.068 3.487 0.560 1.00 1.95 H new ATOM 239 N GLU A 17 -1.846 2.863 -4.677 1.00 0.68 N ATOM 240 CA GLU A 17 -2.985 3.421 -5.488 1.00 1.17 C ATOM 241 C GLU A 17 -3.615 2.451 -6.503 1.00 1.69 C ATOM 242 O GLU A 17 -4.458 2.761 -7.320 1.00 2.96 O ATOM 243 CB GLU A 17 -2.392 4.687 -6.084 1.00 1.40 C ATOM 244 CG GLU A 17 -2.271 5.603 -4.808 1.00 2.33 C ATOM 245 CD GLU A 17 -1.717 6.999 -5.056 1.00 3.35 C ATOM 246 OE1 GLU A 17 -1.806 7.469 -6.176 1.00 2.99 O ATOM 247 OE2 GLU A 17 -1.236 7.504 -4.060 1.00 4.65 O ATOM 0 H GLU A 17 -0.939 3.276 -4.896 1.00 0.68 H new ATOM 0 HA GLU A 17 -3.864 3.621 -4.876 1.00 1.17 H new ATOM 0 HB2 GLU A 17 -1.425 4.506 -6.553 1.00 1.40 H new ATOM 0 HB3 GLU A 17 -3.038 5.125 -6.844 1.00 1.40 H new ATOM 0 HG2 GLU A 17 -3.258 5.697 -4.355 1.00 2.33 H new ATOM 0 HG3 GLU A 17 -1.633 5.101 -4.081 1.00 2.33 H new ATOM 254 N ASN A 18 -3.153 1.242 -6.413 1.00 0.79 N ATOM 255 CA ASN A 18 -3.624 0.116 -7.273 1.00 0.98 C ATOM 256 C ASN A 18 -4.309 -0.951 -6.333 1.00 1.00 C ATOM 257 O ASN A 18 -4.721 -2.015 -6.745 1.00 1.35 O ATOM 258 CB ASN A 18 -2.342 -0.376 -8.013 1.00 1.09 C ATOM 259 CG ASN A 18 -1.839 0.628 -9.033 1.00 2.85 C ATOM 260 OD1 ASN A 18 -2.381 1.781 -9.193 1.00 3.37 O flip ATOM 261 ND2 ASN A 18 -0.897 0.373 -9.743 1.00 4.08 N flip ATOM 0 H ASN A 18 -2.431 0.971 -5.745 1.00 0.79 H new ATOM 0 HA ASN A 18 -4.377 0.370 -8.019 1.00 0.98 H new ATOM 0 HB2 ASN A 18 -1.557 -0.571 -7.282 1.00 1.09 H new ATOM 0 HB3 ASN A 18 -2.555 -1.321 -8.513 1.00 1.09 H new ATOM 0 HD21 ASN A 18 -0.426 -0.528 -9.661 1.00 4.08 H new ATOM 0 HD22 ASN A 18 -0.572 1.058 -10.425 1.00 4.08 H new ATOM 268 N TYR A 19 -4.398 -0.591 -5.072 1.00 0.84 N ATOM 269 CA TYR A 19 -5.008 -1.416 -3.956 1.00 0.81 C ATOM 270 C TYR A 19 -6.094 -0.610 -3.123 1.00 0.83 C ATOM 271 O TYR A 19 -7.175 -1.073 -2.822 1.00 1.09 O ATOM 272 CB TYR A 19 -3.768 -1.889 -3.115 1.00 0.88 C ATOM 273 CG TYR A 19 -3.893 -1.505 -1.672 1.00 1.88 C ATOM 274 CD1 TYR A 19 -4.641 -2.259 -0.820 1.00 3.02 C ATOM 275 CD2 TYR A 19 -3.238 -0.393 -1.219 1.00 3.09 C ATOM 276 CE1 TYR A 19 -4.715 -1.879 0.487 1.00 4.90 C ATOM 277 CE2 TYR A 19 -3.313 -0.014 0.083 1.00 4.73 C ATOM 278 CZ TYR A 19 -4.061 -0.771 0.941 1.00 5.60 C ATOM 279 OH TYR A 19 -4.163 -0.445 2.259 1.00 7.49 O ATOM 0 H TYR A 19 -4.047 0.309 -4.744 1.00 0.84 H new ATOM 0 HA TYR A 19 -5.583 -2.266 -4.322 1.00 0.81 H new ATOM 0 HB2 TYR A 19 -3.666 -2.971 -3.195 1.00 0.88 H new ATOM 0 HB3 TYR A 19 -2.860 -1.452 -3.530 1.00 0.88 H new ATOM 0 HD1 TYR A 19 -5.163 -3.137 -1.171 1.00 3.02 H new ATOM 0 HD2 TYR A 19 -2.651 0.194 -1.909 1.00 3.09 H new ATOM 0 HE1 TYR A 19 -5.303 -2.467 1.177 1.00 4.90 H new ATOM 0 HE2 TYR A 19 -2.793 0.866 0.433 1.00 4.73 H new ATOM 0 HH TYR A 19 -3.965 -1.233 2.807 1.00 7.49 H new ATOM 289 N CYS A 20 -5.729 0.587 -2.774 1.00 0.62 N ATOM 290 CA CYS A 20 -6.567 1.563 -1.986 1.00 0.66 C ATOM 291 C CYS A 20 -7.800 1.984 -2.860 1.00 0.82 C ATOM 292 O CYS A 20 -7.800 2.962 -3.582 1.00 1.43 O ATOM 293 CB CYS A 20 -5.583 2.672 -1.638 1.00 0.90 C ATOM 294 SG CYS A 20 -4.978 3.698 -2.988 1.00 3.04 S ATOM 0 H CYS A 20 -4.814 0.965 -3.018 1.00 0.62 H new ATOM 0 HA CYS A 20 -7.016 1.186 -1.067 1.00 0.66 H new ATOM 0 HB2 CYS A 20 -6.057 3.325 -0.905 1.00 0.90 H new ATOM 0 HB3 CYS A 20 -4.722 2.217 -1.149 1.00 0.90 H new ATOM 300 N ASN A 21 -8.852 1.211 -2.778 1.00 1.05 N ATOM 301 CA ASN A 21 -10.132 1.445 -3.558 1.00 1.51 C ATOM 302 C ASN A 21 -10.218 2.732 -4.446 1.00 1.10 C ATOM 303 O ASN A 21 -11.184 3.483 -4.451 1.00 1.57 O ATOM 304 CB ASN A 21 -11.278 1.390 -2.502 1.00 2.60 C ATOM 305 CG ASN A 21 -10.870 2.184 -1.299 1.00 3.23 C ATOM 306 OD1 ASN A 21 -10.742 3.390 -1.308 1.00 3.54 O ATOM 307 ND2 ASN A 21 -10.645 1.535 -0.225 1.00 4.30 N ATOM 0 H ASN A 21 -8.888 0.387 -2.178 1.00 1.05 H new ATOM 0 HA ASN A 21 -10.198 0.671 -4.322 1.00 1.51 H new ATOM 0 HB2 ASN A 21 -12.199 1.792 -2.924 1.00 2.60 H new ATOM 0 HB3 ASN A 21 -11.481 0.357 -2.220 1.00 2.60 H new ATOM 0 HD21 ASN A 21 -10.359 2.030 0.620 1.00 4.30 H new ATOM 0 HD22 ASN A 21 -10.751 0.521 -0.210 1.00 4.30 H new ATOM 315 N PHE B 1 8.735 8.361 -8.100 1.00 3.55 N ATOM 316 CA PHE B 1 8.890 8.453 -6.611 1.00 2.93 C ATOM 317 C PHE B 1 9.381 7.092 -6.032 1.00 2.68 C ATOM 318 O PHE B 1 9.045 6.043 -6.547 1.00 2.96 O ATOM 319 CB PHE B 1 7.491 8.909 -6.118 1.00 2.22 C ATOM 320 CG PHE B 1 7.361 9.109 -4.601 1.00 1.11 C ATOM 321 CD1 PHE B 1 8.360 9.692 -3.847 1.00 1.97 C ATOM 322 CD2 PHE B 1 6.200 8.715 -3.971 1.00 0.47 C ATOM 323 CE1 PHE B 1 8.197 9.876 -2.487 1.00 2.29 C ATOM 324 CE2 PHE B 1 6.032 8.898 -2.615 1.00 1.49 C ATOM 325 CZ PHE B 1 7.032 9.480 -1.870 1.00 2.15 C ATOM 0 H1 PHE B 1 7.906 8.914 -8.398 1.00 3.55 H new ATOM 0 H2 PHE B 1 9.587 8.738 -8.562 1.00 3.55 H new ATOM 0 H3 PHE B 1 8.604 7.366 -8.375 1.00 3.55 H new ATOM 0 HA PHE B 1 9.650 9.159 -6.277 1.00 2.93 H new ATOM 0 HB2 PHE B 1 7.237 9.846 -6.614 1.00 2.22 H new ATOM 0 HB3 PHE B 1 6.754 8.171 -6.435 1.00 2.22 H new ATOM 0 HD1 PHE B 1 9.276 10.007 -4.324 1.00 1.97 H new ATOM 0 HD2 PHE B 1 5.411 8.256 -4.548 1.00 0.47 H new ATOM 0 HE1 PHE B 1 8.986 10.332 -1.907 1.00 2.29 H new ATOM 0 HE2 PHE B 1 5.115 8.585 -2.137 1.00 1.49 H new ATOM 0 HZ PHE B 1 6.904 9.625 -0.808 1.00 2.15 H new ATOM 335 N VAL B 2 10.155 7.116 -4.985 1.00 2.28 N ATOM 336 CA VAL B 2 10.694 5.896 -4.347 1.00 2.04 C ATOM 337 C VAL B 2 10.308 5.620 -2.880 1.00 1.15 C ATOM 338 O VAL B 2 10.622 6.334 -1.948 1.00 1.50 O ATOM 339 CB VAL B 2 12.250 5.950 -4.520 1.00 2.93 C ATOM 340 CG1 VAL B 2 12.839 7.277 -3.996 1.00 3.56 C ATOM 341 CG2 VAL B 2 12.946 4.826 -3.728 1.00 3.30 C ATOM 0 H VAL B 2 10.447 7.980 -4.527 1.00 2.28 H new ATOM 0 HA VAL B 2 10.225 5.053 -4.854 1.00 2.04 H new ATOM 0 HB VAL B 2 12.428 5.844 -5.590 1.00 2.93 H new ATOM 0 HG11 VAL B 2 13.920 7.275 -4.134 1.00 3.56 H new ATOM 0 HG12 VAL B 2 12.404 8.111 -4.547 1.00 3.56 H new ATOM 0 HG13 VAL B 2 12.609 7.384 -2.936 1.00 3.56 H new ATOM 0 HG21 VAL B 2 14.024 4.894 -3.871 1.00 3.30 H new ATOM 0 HG22 VAL B 2 12.713 4.930 -2.668 1.00 3.30 H new ATOM 0 HG23 VAL B 2 12.593 3.858 -4.084 1.00 3.30 H new ATOM 351 N ASN B 3 9.589 4.555 -2.747 1.00 0.74 N ATOM 352 CA ASN B 3 9.088 4.051 -1.425 1.00 0.48 C ATOM 353 C ASN B 3 9.559 2.607 -1.211 1.00 0.51 C ATOM 354 O ASN B 3 10.155 2.252 -0.218 1.00 0.66 O ATOM 355 CB ASN B 3 7.547 4.159 -1.436 1.00 1.73 C ATOM 356 CG ASN B 3 7.081 5.502 -1.953 1.00 1.77 C ATOM 357 OD1 ASN B 3 5.992 5.622 -2.462 1.00 2.64 O ATOM 358 ND2 ASN B 3 7.818 6.548 -1.872 1.00 1.14 N ATOM 0 H ASN B 3 9.307 3.974 -3.537 1.00 0.74 H new ATOM 0 HA ASN B 3 9.482 4.643 -0.599 1.00 0.48 H new ATOM 0 HB2 ASN B 3 7.132 3.366 -2.058 1.00 1.73 H new ATOM 0 HB3 ASN B 3 7.165 4.006 -0.427 1.00 1.73 H new ATOM 0 HD21 ASN B 3 7.478 7.440 -2.231 1.00 1.14 H new ATOM 0 HD22 ASN B 3 8.744 6.488 -1.449 1.00 1.14 H new ATOM 365 N GLN B 4 9.251 1.839 -2.201 1.00 1.50 N ATOM 366 CA GLN B 4 9.584 0.374 -2.280 1.00 2.10 C ATOM 367 C GLN B 4 9.230 -0.536 -1.055 1.00 1.64 C ATOM 368 O GLN B 4 8.388 -1.409 -1.169 1.00 1.88 O ATOM 369 CB GLN B 4 11.121 0.326 -2.609 1.00 2.75 C ATOM 370 CG GLN B 4 11.498 0.678 -4.121 1.00 3.98 C ATOM 371 CD GLN B 4 10.615 1.707 -4.828 1.00 3.80 C ATOM 372 OE1 GLN B 4 10.453 2.830 -4.429 1.00 3.39 O ATOM 373 NE2 GLN B 4 9.997 1.408 -5.909 1.00 4.40 N ATOM 0 H GLN B 4 8.748 2.178 -3.021 1.00 1.50 H new ATOM 0 HA GLN B 4 8.939 -0.067 -3.040 1.00 2.10 H new ATOM 0 HB2 GLN B 4 11.640 1.021 -1.949 1.00 2.75 H new ATOM 0 HB3 GLN B 4 11.496 -0.672 -2.380 1.00 2.75 H new ATOM 0 HG2 GLN B 4 12.525 1.042 -4.140 1.00 3.98 H new ATOM 0 HG3 GLN B 4 11.476 -0.245 -4.701 1.00 3.98 H new ATOM 0 HE21 GLN B 4 10.088 0.473 -6.306 1.00 4.40 H new ATOM 0 HE22 GLN B 4 9.414 2.105 -6.373 1.00 4.40 H new ATOM 382 N HIS B 5 9.875 -0.296 0.054 1.00 1.13 N ATOM 383 CA HIS B 5 9.657 -1.085 1.315 1.00 0.68 C ATOM 384 C HIS B 5 9.092 -0.386 2.594 1.00 0.83 C ATOM 385 O HIS B 5 9.817 -0.015 3.496 1.00 1.20 O ATOM 386 CB HIS B 5 11.015 -1.759 1.637 1.00 0.73 C ATOM 387 CG HIS B 5 11.316 -2.854 0.626 1.00 0.91 C ATOM 388 ND1 HIS B 5 10.473 -3.761 0.281 1.00 1.58 N ATOM 389 CD2 HIS B 5 12.448 -3.145 -0.097 1.00 1.35 C ATOM 390 CE1 HIS B 5 11.020 -4.561 -0.582 1.00 2.16 C ATOM 391 NE2 HIS B 5 12.253 -4.211 -0.846 1.00 1.83 N ATOM 0 H HIS B 5 10.573 0.442 0.147 1.00 1.13 H new ATOM 0 HA HIS B 5 8.831 -1.757 1.081 1.00 0.68 H new ATOM 0 HB2 HIS B 5 11.810 -1.014 1.623 1.00 0.73 H new ATOM 0 HB3 HIS B 5 10.990 -2.180 2.642 1.00 0.73 H new ATOM 0 HD2 HIS B 5 13.367 -2.580 -0.057 1.00 1.35 H new ATOM 0 HE1 HIS B 5 10.520 -5.409 -1.026 1.00 2.16 H new ATOM 0 HE2 HIS B 5 12.911 -4.660 -1.484 1.00 1.83 H new ATOM 399 N LEU B 6 7.803 -0.225 2.649 1.00 0.67 N ATOM 400 CA LEU B 6 7.129 0.424 3.823 1.00 1.02 C ATOM 401 C LEU B 6 6.269 -0.686 4.507 1.00 1.01 C ATOM 402 O LEU B 6 5.533 -1.403 3.856 1.00 0.72 O ATOM 403 CB LEU B 6 6.276 1.637 3.284 1.00 1.15 C ATOM 404 CG LEU B 6 5.280 1.281 2.161 1.00 1.43 C ATOM 405 CD1 LEU B 6 4.261 2.425 2.080 1.00 1.95 C ATOM 406 CD2 LEU B 6 5.973 1.311 0.793 1.00 2.14 C ATOM 0 H LEU B 6 7.164 -0.522 1.912 1.00 0.67 H new ATOM 0 HA LEU B 6 7.821 0.827 4.562 1.00 1.02 H new ATOM 0 HB2 LEU B 6 5.723 2.072 4.116 1.00 1.15 H new ATOM 0 HB3 LEU B 6 6.956 2.406 2.917 1.00 1.15 H new ATOM 0 HG LEU B 6 4.854 0.301 2.374 1.00 1.43 H new ATOM 0 HD11 LEU B 6 3.536 2.211 1.295 1.00 1.95 H new ATOM 0 HD12 LEU B 6 3.744 2.520 3.035 1.00 1.95 H new ATOM 0 HD13 LEU B 6 4.778 3.357 1.853 1.00 1.95 H new ATOM 0 HD21 LEU B 6 5.253 1.057 0.015 1.00 2.14 H new ATOM 0 HD22 LEU B 6 6.370 2.309 0.608 1.00 2.14 H new ATOM 0 HD23 LEU B 6 6.789 0.588 0.782 1.00 2.14 H new ATOM 418 N CYS B 7 6.356 -0.823 5.807 1.00 1.44 N ATOM 419 CA CYS B 7 5.551 -1.902 6.497 1.00 1.67 C ATOM 420 C CYS B 7 4.376 -1.511 7.426 1.00 1.97 C ATOM 421 O CYS B 7 4.088 -0.356 7.635 1.00 2.88 O ATOM 422 CB CYS B 7 6.596 -2.762 7.244 1.00 1.91 C ATOM 423 SG CYS B 7 6.058 -4.385 7.843 1.00 2.34 S ATOM 0 H CYS B 7 6.936 -0.250 6.419 1.00 1.44 H new ATOM 0 HA CYS B 7 4.990 -2.413 5.714 1.00 1.67 H new ATOM 0 HB2 CYS B 7 7.447 -2.912 6.579 1.00 1.91 H new ATOM 0 HB3 CYS B 7 6.956 -2.189 8.098 1.00 1.91 H new ATOM 429 N GLY B 8 3.742 -2.530 7.950 1.00 1.21 N ATOM 430 CA GLY B 8 2.552 -2.427 8.886 1.00 1.37 C ATOM 431 C GLY B 8 1.917 -1.061 9.057 1.00 1.34 C ATOM 432 O GLY B 8 1.107 -0.633 8.260 1.00 1.20 O ATOM 0 H GLY B 8 4.013 -3.495 7.759 1.00 1.21 H new ATOM 0 HA2 GLY B 8 1.784 -3.114 8.531 1.00 1.37 H new ATOM 0 HA3 GLY B 8 2.865 -2.779 9.869 1.00 1.37 H new ATOM 436 N ASP B 9 2.336 -0.437 10.100 1.00 1.50 N ATOM 437 CA ASP B 9 1.863 0.920 10.484 1.00 1.53 C ATOM 438 C ASP B 9 2.265 1.916 9.352 1.00 1.41 C ATOM 439 O ASP B 9 1.465 2.538 8.688 1.00 1.32 O ATOM 440 CB ASP B 9 2.542 1.165 11.872 1.00 1.70 C ATOM 441 CG ASP B 9 4.051 1.057 11.765 1.00 2.40 C ATOM 442 OD1 ASP B 9 4.499 -0.055 11.560 1.00 2.03 O ATOM 443 OD2 ASP B 9 4.662 2.094 11.875 1.00 3.46 O ATOM 0 H ASP B 9 3.025 -0.827 10.743 1.00 1.50 H new ATOM 0 HA ASP B 9 0.785 1.045 10.587 1.00 1.53 H new ATOM 0 HB2 ASP B 9 2.270 2.152 12.245 1.00 1.70 H new ATOM 0 HB3 ASP B 9 2.172 0.438 12.595 1.00 1.70 H new ATOM 448 N HIS B 10 3.537 2.005 9.153 1.00 1.43 N ATOM 449 CA HIS B 10 4.147 2.900 8.115 1.00 1.35 C ATOM 450 C HIS B 10 3.435 2.821 6.740 1.00 1.35 C ATOM 451 O HIS B 10 3.457 3.729 5.928 1.00 1.53 O ATOM 452 CB HIS B 10 5.594 2.466 8.056 1.00 1.15 C ATOM 453 CG HIS B 10 6.478 3.428 7.275 1.00 1.59 C ATOM 454 ND1 HIS B 10 6.136 4.081 6.219 1.00 1.79 N ATOM 455 CD2 HIS B 10 7.783 3.801 7.498 1.00 2.17 C ATOM 456 CE1 HIS B 10 7.136 4.800 5.807 1.00 2.16 C ATOM 457 NE2 HIS B 10 8.183 4.655 6.578 1.00 2.36 N ATOM 0 H HIS B 10 4.223 1.472 9.688 1.00 1.43 H new ATOM 0 HA HIS B 10 4.044 3.953 8.379 1.00 1.35 H new ATOM 0 HB2 HIS B 10 5.980 2.371 9.071 1.00 1.15 H new ATOM 0 HB3 HIS B 10 5.652 1.478 7.600 1.00 1.15 H new ATOM 0 HD1 HIS B 10 5.219 4.040 5.774 1.00 1.79 H new ATOM 0 HD2 HIS B 10 8.394 3.444 8.313 1.00 2.17 H new ATOM 0 HE1 HIS B 10 7.107 5.438 4.936 1.00 2.16 H new ATOM 465 N LEU B 11 2.837 1.695 6.534 1.00 1.19 N ATOM 466 CA LEU B 11 2.083 1.383 5.291 1.00 1.13 C ATOM 467 C LEU B 11 0.630 1.828 5.491 1.00 1.17 C ATOM 468 O LEU B 11 0.161 2.675 4.755 1.00 1.29 O ATOM 469 CB LEU B 11 2.279 -0.131 5.087 1.00 1.13 C ATOM 470 CG LEU B 11 1.489 -0.659 3.895 1.00 1.04 C ATOM 471 CD1 LEU B 11 1.743 0.209 2.661 1.00 1.40 C ATOM 472 CD2 LEU B 11 2.036 -2.050 3.594 1.00 1.04 C ATOM 0 H LEU B 11 2.838 0.933 7.212 1.00 1.19 H new ATOM 0 HA LEU B 11 2.420 1.902 4.394 1.00 1.13 H new ATOM 0 HB2 LEU B 11 3.338 -0.342 4.941 1.00 1.13 H new ATOM 0 HB3 LEU B 11 1.970 -0.660 5.988 1.00 1.13 H new ATOM 0 HG LEU B 11 0.423 -0.660 4.122 1.00 1.04 H new ATOM 0 HD11 LEU B 11 1.172 -0.181 1.818 1.00 1.40 H new ATOM 0 HD12 LEU B 11 1.433 1.233 2.867 1.00 1.40 H new ATOM 0 HD13 LEU B 11 2.805 0.193 2.418 1.00 1.40 H new ATOM 0 HD21 LEU B 11 1.502 -2.475 2.744 1.00 1.04 H new ATOM 0 HD22 LEU B 11 3.098 -1.980 3.357 1.00 1.04 H new ATOM 0 HD23 LEU B 11 1.900 -2.691 4.465 1.00 1.04 H new ATOM 484 N VAL B 12 -0.069 1.290 6.451 1.00 1.10 N ATOM 485 CA VAL B 12 -1.492 1.736 6.649 1.00 1.14 C ATOM 486 C VAL B 12 -1.602 3.278 6.714 1.00 1.14 C ATOM 487 O VAL B 12 -2.485 3.862 6.106 1.00 1.13 O ATOM 488 CB VAL B 12 -2.067 1.137 7.954 1.00 1.18 C ATOM 489 CG1 VAL B 12 -1.203 1.539 9.126 1.00 1.28 C ATOM 490 CG2 VAL B 12 -3.437 1.774 8.203 1.00 1.17 C ATOM 0 H VAL B 12 0.266 0.576 7.098 1.00 1.10 H new ATOM 0 HA VAL B 12 -2.064 1.380 5.792 1.00 1.14 H new ATOM 0 HB VAL B 12 -2.117 0.052 7.858 1.00 1.18 H new ATOM 0 HG11 VAL B 12 -1.613 1.114 10.043 1.00 1.28 H new ATOM 0 HG12 VAL B 12 -0.189 1.167 8.975 1.00 1.28 H new ATOM 0 HG13 VAL B 12 -1.183 2.626 9.207 1.00 1.28 H new ATOM 0 HG21 VAL B 12 -3.866 1.368 9.119 1.00 1.17 H new ATOM 0 HG22 VAL B 12 -3.324 2.854 8.302 1.00 1.17 H new ATOM 0 HG23 VAL B 12 -4.098 1.554 7.365 1.00 1.17 H new ATOM 500 N GLU B 13 -0.701 3.900 7.427 1.00 1.18 N ATOM 501 CA GLU B 13 -0.721 5.388 7.559 1.00 1.18 C ATOM 502 C GLU B 13 -0.648 6.121 6.204 1.00 1.29 C ATOM 503 O GLU B 13 -0.617 7.336 6.140 1.00 1.73 O ATOM 504 CB GLU B 13 0.463 5.776 8.489 1.00 1.33 C ATOM 505 CG GLU B 13 0.242 5.139 9.920 1.00 1.12 C ATOM 506 CD GLU B 13 -1.088 5.525 10.546 1.00 1.80 C ATOM 507 OE1 GLU B 13 -1.180 6.667 10.950 1.00 2.47 O ATOM 508 OE2 GLU B 13 -1.945 4.659 10.577 1.00 2.24 O ATOM 0 H GLU B 13 0.056 3.436 7.929 1.00 1.18 H new ATOM 0 HA GLU B 13 -1.673 5.702 7.986 1.00 1.18 H new ATOM 0 HB2 GLU B 13 1.403 5.424 8.064 1.00 1.33 H new ATOM 0 HB3 GLU B 13 0.536 6.861 8.569 1.00 1.33 H new ATOM 0 HG2 GLU B 13 0.298 4.053 9.840 1.00 1.12 H new ATOM 0 HG3 GLU B 13 1.052 5.452 10.579 1.00 1.12 H new ATOM 515 N ALA B 14 -0.630 5.382 5.119 1.00 1.21 N ATOM 516 CA ALA B 14 -0.565 6.037 3.794 1.00 1.41 C ATOM 517 C ALA B 14 -2.009 6.115 3.267 1.00 1.71 C ATOM 518 O ALA B 14 -2.527 7.151 2.900 1.00 1.88 O ATOM 519 CB ALA B 14 0.399 5.146 2.948 1.00 1.40 C ATOM 0 H ALA B 14 -0.658 4.362 5.103 1.00 1.21 H new ATOM 0 HA ALA B 14 -0.179 7.056 3.782 1.00 1.41 H new ATOM 0 HB1 ALA B 14 0.500 5.567 1.948 1.00 1.40 H new ATOM 0 HB2 ALA B 14 1.377 5.111 3.427 1.00 1.40 H new ATOM 0 HB3 ALA B 14 -0.006 4.137 2.878 1.00 1.40 H new ATOM 525 N LEU B 15 -2.595 4.964 3.267 1.00 1.72 N ATOM 526 CA LEU B 15 -4.004 4.710 2.819 1.00 1.80 C ATOM 527 C LEU B 15 -4.958 5.929 2.930 1.00 1.86 C ATOM 528 O LEU B 15 -5.437 6.465 1.945 1.00 1.82 O ATOM 529 CB LEU B 15 -4.472 3.548 3.672 1.00 2.22 C ATOM 530 CG LEU B 15 -3.800 2.226 3.296 1.00 1.82 C ATOM 531 CD1 LEU B 15 -2.302 2.190 3.144 1.00 2.32 C ATOM 532 CD2 LEU B 15 -4.192 1.244 4.382 1.00 3.06 C ATOM 0 H LEU B 15 -2.124 4.116 3.583 1.00 1.72 H new ATOM 0 HA LEU B 15 -4.022 4.495 1.751 1.00 1.80 H new ATOM 0 HB2 LEU B 15 -4.269 3.768 4.720 1.00 2.22 H new ATOM 0 HB3 LEU B 15 -5.552 3.442 3.572 1.00 2.22 H new ATOM 0 HG LEU B 15 -4.147 2.001 2.288 1.00 1.82 H new ATOM 0 HD11 LEU B 15 -1.988 1.181 2.876 1.00 2.32 H new ATOM 0 HD12 LEU B 15 -1.999 2.885 2.361 1.00 2.32 H new ATOM 0 HD13 LEU B 15 -1.834 2.478 4.085 1.00 2.32 H new ATOM 0 HD21 LEU B 15 -3.743 0.273 4.174 1.00 3.06 H new ATOM 0 HD22 LEU B 15 -3.838 1.608 5.347 1.00 3.06 H new ATOM 0 HD23 LEU B 15 -5.277 1.144 4.408 1.00 3.06 H new ATOM 544 N TYR B 16 -5.168 6.290 4.173 1.00 1.97 N ATOM 545 CA TYR B 16 -6.051 7.443 4.579 1.00 2.06 C ATOM 546 C TYR B 16 -5.953 8.671 3.644 1.00 2.00 C ATOM 547 O TYR B 16 -6.927 9.338 3.362 1.00 2.03 O ATOM 548 CB TYR B 16 -5.686 7.906 6.006 1.00 2.33 C ATOM 549 CG TYR B 16 -5.451 6.790 7.026 1.00 1.07 C ATOM 550 CD1 TYR B 16 -6.215 5.641 7.093 1.00 0.82 C ATOM 551 CD2 TYR B 16 -4.431 6.964 7.933 1.00 2.16 C ATOM 552 CE1 TYR B 16 -5.943 4.688 8.068 1.00 1.46 C ATOM 553 CE2 TYR B 16 -4.174 6.015 8.892 1.00 2.32 C ATOM 554 CZ TYR B 16 -4.922 4.875 8.968 1.00 1.83 C ATOM 555 OH TYR B 16 -4.657 3.933 9.931 1.00 3.00 O ATOM 0 H TYR B 16 -4.743 5.810 4.966 1.00 1.97 H new ATOM 0 HA TYR B 16 -7.071 7.064 4.521 1.00 2.06 H new ATOM 0 HB2 TYR B 16 -4.786 8.518 5.950 1.00 2.33 H new ATOM 0 HB3 TYR B 16 -6.485 8.548 6.375 1.00 2.33 H new ATOM 0 HD1 TYR B 16 -7.020 5.484 6.391 1.00 0.82 H new ATOM 0 HD2 TYR B 16 -3.825 7.857 7.890 1.00 2.16 H new ATOM 0 HE1 TYR B 16 -6.541 3.790 8.118 1.00 1.46 H new ATOM 0 HE2 TYR B 16 -3.370 6.172 9.595 1.00 2.32 H new ATOM 0 HH TYR B 16 -3.742 4.051 10.261 1.00 3.00 H new ATOM 565 N LEU B 17 -4.755 8.922 3.201 1.00 1.95 N ATOM 566 CA LEU B 17 -4.491 10.075 2.287 1.00 1.98 C ATOM 567 C LEU B 17 -4.468 9.512 0.861 1.00 1.44 C ATOM 568 O LEU B 17 -5.179 10.010 0.017 1.00 1.44 O ATOM 569 CB LEU B 17 -3.133 10.701 2.708 1.00 2.31 C ATOM 570 CG LEU B 17 -3.233 11.323 4.116 1.00 2.42 C ATOM 571 CD1 LEU B 17 -1.839 11.795 4.523 1.00 1.80 C ATOM 572 CD2 LEU B 17 -4.121 12.571 4.063 1.00 4.25 C ATOM 0 H LEU B 17 -3.931 8.369 3.436 1.00 1.95 H new ATOM 0 HA LEU B 17 -5.249 10.857 2.338 1.00 1.98 H new ATOM 0 HB2 LEU B 17 -2.356 9.937 2.697 1.00 2.31 H new ATOM 0 HB3 LEU B 17 -2.840 11.465 1.988 1.00 2.31 H new ATOM 0 HG LEU B 17 -3.639 10.588 4.811 1.00 2.42 H new ATOM 0 HD11 LEU B 17 -1.881 12.240 5.517 1.00 1.80 H new ATOM 0 HD12 LEU B 17 -1.156 10.945 4.534 1.00 1.80 H new ATOM 0 HD13 LEU B 17 -1.483 12.537 3.808 1.00 1.80 H new ATOM 0 HD21 LEU B 17 -4.191 13.010 5.058 1.00 4.25 H new ATOM 0 HD22 LEU B 17 -3.687 13.297 3.376 1.00 4.25 H new ATOM 0 HD23 LEU B 17 -5.117 12.294 3.717 1.00 4.25 H new ATOM 584 N VAL B 18 -3.660 8.503 0.652 1.00 1.18 N ATOM 585 CA VAL B 18 -3.525 7.823 -0.695 1.00 0.61 C ATOM 586 C VAL B 18 -4.905 7.797 -1.426 1.00 0.80 C ATOM 587 O VAL B 18 -5.162 8.584 -2.314 1.00 0.95 O ATOM 588 CB VAL B 18 -2.957 6.418 -0.372 1.00 0.86 C ATOM 589 CG1 VAL B 18 -2.942 5.582 -1.624 1.00 0.20 C ATOM 590 CG2 VAL B 18 -1.474 6.564 0.012 1.00 1.59 C ATOM 0 H VAL B 18 -3.065 8.102 1.377 1.00 1.18 H new ATOM 0 HA VAL B 18 -2.861 8.343 -1.385 1.00 0.61 H new ATOM 0 HB VAL B 18 -3.563 5.973 0.417 1.00 0.86 H new ATOM 0 HG11 VAL B 18 -2.542 4.594 -1.397 1.00 0.20 H new ATOM 0 HG12 VAL B 18 -3.957 5.483 -2.008 1.00 0.20 H new ATOM 0 HG13 VAL B 18 -2.315 6.063 -2.375 1.00 0.20 H new ATOM 0 HG21 VAL B 18 -1.060 5.583 0.242 1.00 1.59 H new ATOM 0 HG22 VAL B 18 -0.924 7.004 -0.820 1.00 1.59 H new ATOM 0 HG23 VAL B 18 -1.386 7.209 0.886 1.00 1.59 H new ATOM 600 N CYS B 19 -5.782 6.894 -1.052 1.00 0.89 N ATOM 601 CA CYS B 19 -7.121 6.859 -1.724 1.00 1.29 C ATOM 602 C CYS B 19 -8.273 7.169 -0.748 1.00 0.70 C ATOM 603 O CYS B 19 -9.432 6.999 -1.091 1.00 1.29 O ATOM 604 CB CYS B 19 -7.237 5.486 -2.291 1.00 1.91 C ATOM 605 SG CYS B 19 -6.150 5.142 -3.698 1.00 3.96 S ATOM 0 H CYS B 19 -5.634 6.193 -0.326 1.00 0.89 H new ATOM 0 HA CYS B 19 -7.196 7.626 -2.495 1.00 1.29 H new ATOM 0 HB2 CYS B 19 -7.024 4.765 -1.502 1.00 1.91 H new ATOM 0 HB3 CYS B 19 -8.269 5.324 -2.601 1.00 1.91 H new ATOM 611 N GLY B 20 -7.961 7.595 0.444 1.00 1.13 N ATOM 612 CA GLY B 20 -9.044 7.907 1.464 1.00 1.78 C ATOM 613 C GLY B 20 -9.166 6.627 2.283 1.00 2.84 C ATOM 614 O GLY B 20 -9.192 6.590 3.493 1.00 3.92 O ATOM 0 H GLY B 20 -7.007 7.746 0.771 1.00 1.13 H new ATOM 0 HA2 GLY B 20 -8.769 8.756 2.090 1.00 1.78 H new ATOM 0 HA3 GLY B 20 -9.987 8.161 0.979 1.00 1.78 H new ATOM 618 N GLU B 21 -9.242 5.622 1.461 1.00 2.78 N ATOM 619 CA GLU B 21 -9.362 4.179 1.774 1.00 4.17 C ATOM 620 C GLU B 21 -10.655 3.610 2.341 1.00 3.67 C ATOM 621 O GLU B 21 -10.895 3.189 3.454 1.00 4.60 O ATOM 622 CB GLU B 21 -8.133 3.874 2.632 1.00 6.25 C ATOM 623 CG GLU B 21 -7.060 3.403 1.561 1.00 6.61 C ATOM 624 CD GLU B 21 -7.228 1.933 1.262 1.00 7.21 C ATOM 625 OE1 GLU B 21 -8.280 1.597 0.770 1.00 6.61 O ATOM 626 OE2 GLU B 21 -6.295 1.218 1.541 1.00 8.32 O ATOM 0 H GLU B 21 -9.222 5.778 0.453 1.00 2.78 H new ATOM 0 HA GLU B 21 -9.408 3.650 0.822 1.00 4.17 H new ATOM 0 HB2 GLU B 21 -7.796 4.753 3.182 1.00 6.25 H new ATOM 0 HB3 GLU B 21 -8.337 3.096 3.368 1.00 6.25 H new ATOM 0 HG2 GLU B 21 -7.172 3.983 0.645 1.00 6.61 H new ATOM 0 HG3 GLU B 21 -6.054 3.592 1.936 1.00 6.61 H new ATOM 633 N ARG B 22 -11.488 3.638 1.360 1.00 2.25 N ATOM 634 CA ARG B 22 -12.886 3.186 1.387 1.00 1.80 C ATOM 635 C ARG B 22 -12.994 1.635 1.373 1.00 1.80 C ATOM 636 O ARG B 22 -13.645 1.056 0.527 1.00 2.26 O ATOM 637 CB ARG B 22 -13.551 3.828 0.158 1.00 1.87 C ATOM 638 CG ARG B 22 -13.718 5.380 0.375 1.00 2.19 C ATOM 639 CD ARG B 22 -12.522 6.140 -0.225 1.00 2.25 C ATOM 640 NE ARG B 22 -12.869 6.332 -1.678 1.00 3.56 N ATOM 641 CZ ARG B 22 -12.366 5.596 -2.571 1.00 4.09 C ATOM 642 NH1 ARG B 22 -11.140 5.629 -2.774 1.00 4.51 N ATOM 643 NH2 ARG B 22 -13.129 4.853 -3.217 1.00 4.59 N ATOM 0 H ARG B 22 -11.219 3.997 0.444 1.00 2.25 H new ATOM 0 HA ARG B 22 -13.386 3.489 2.307 1.00 1.80 H new ATOM 0 HB2 ARG B 22 -12.947 3.641 -0.730 1.00 1.87 H new ATOM 0 HB3 ARG B 22 -14.525 3.371 -0.017 1.00 1.87 H new ATOM 0 HG2 ARG B 22 -14.643 5.721 -0.090 1.00 2.19 H new ATOM 0 HG3 ARG B 22 -13.798 5.598 1.440 1.00 2.19 H new ATOM 0 HD2 ARG B 22 -12.372 7.097 0.274 1.00 2.25 H new ATOM 0 HD3 ARG B 22 -11.598 5.573 -0.112 1.00 2.25 H new ATOM 0 HE ARG B 22 -13.521 7.069 -1.945 1.00 3.56 H new ATOM 0 HH11 ARG B 22 -10.548 6.248 -2.220 1.00 4.51 H new ATOM 0 HH12 ARG B 22 -10.726 5.037 -3.494 1.00 4.51 H new ATOM 0 HH21 ARG B 22 -14.129 4.852 -3.017 1.00 4.59 H new ATOM 0 HH22 ARG B 22 -12.754 4.246 -3.946 1.00 4.59 H new ATOM 657 N GLY B 23 -12.336 1.007 2.306 1.00 2.26 N ATOM 658 CA GLY B 23 -12.361 -0.506 2.401 1.00 2.30 C ATOM 659 C GLY B 23 -11.084 -1.232 1.971 1.00 1.75 C ATOM 660 O GLY B 23 -11.171 -2.285 1.379 1.00 2.13 O ATOM 0 H GLY B 23 -11.773 1.469 3.020 1.00 2.26 H new ATOM 0 HA2 GLY B 23 -12.580 -0.781 3.433 1.00 2.30 H new ATOM 0 HA3 GLY B 23 -13.186 -0.874 1.791 1.00 2.30 H new ATOM 664 N PHE B 24 -9.955 -0.657 2.267 1.00 1.41 N ATOM 665 CA PHE B 24 -8.595 -1.227 1.934 1.00 1.04 C ATOM 666 C PHE B 24 -8.543 -2.663 1.322 1.00 1.16 C ATOM 667 O PHE B 24 -8.713 -3.654 2.008 1.00 1.58 O ATOM 668 CB PHE B 24 -7.746 -1.166 3.243 1.00 1.32 C ATOM 669 CG PHE B 24 -8.299 -0.258 4.354 1.00 0.80 C ATOM 670 CD1 PHE B 24 -9.257 -0.716 5.232 1.00 1.93 C ATOM 671 CD2 PHE B 24 -7.832 1.025 4.501 1.00 1.03 C ATOM 672 CE1 PHE B 24 -9.731 0.101 6.242 1.00 2.52 C ATOM 673 CE2 PHE B 24 -8.298 1.846 5.505 1.00 1.12 C ATOM 674 CZ PHE B 24 -9.250 1.384 6.379 1.00 1.86 C ATOM 0 H PHE B 24 -9.906 0.237 2.755 1.00 1.41 H new ATOM 0 HA PHE B 24 -8.202 -0.614 1.122 1.00 1.04 H new ATOM 0 HB2 PHE B 24 -7.650 -2.177 3.639 1.00 1.32 H new ATOM 0 HB3 PHE B 24 -6.742 -0.827 2.988 1.00 1.32 H new ATOM 0 HD1 PHE B 24 -9.641 -1.720 5.131 1.00 1.93 H new ATOM 0 HD2 PHE B 24 -7.085 1.398 3.816 1.00 1.03 H new ATOM 0 HE1 PHE B 24 -10.481 -0.268 6.926 1.00 2.52 H new ATOM 0 HE2 PHE B 24 -7.915 2.851 5.604 1.00 1.12 H new ATOM 0 HZ PHE B 24 -9.619 2.022 7.168 1.00 1.86 H new ATOM 684 N PHE B 25 -8.291 -2.773 0.044 1.00 0.82 N ATOM 685 CA PHE B 25 -8.238 -4.137 -0.602 1.00 0.95 C ATOM 686 C PHE B 25 -7.076 -5.095 -0.180 1.00 1.01 C ATOM 687 O PHE B 25 -6.182 -5.390 -0.952 1.00 1.26 O ATOM 688 CB PHE B 25 -8.216 -3.887 -2.140 1.00 1.12 C ATOM 689 CG PHE B 25 -9.479 -3.173 -2.674 1.00 0.64 C ATOM 690 CD1 PHE B 25 -10.583 -2.880 -1.894 1.00 1.30 C ATOM 691 CD2 PHE B 25 -9.507 -2.818 -4.007 1.00 1.64 C ATOM 692 CE1 PHE B 25 -11.684 -2.251 -2.435 1.00 1.60 C ATOM 693 CE2 PHE B 25 -10.607 -2.189 -4.554 1.00 1.66 C ATOM 694 CZ PHE B 25 -11.699 -1.904 -3.767 1.00 1.16 C ATOM 0 H PHE B 25 -8.119 -1.988 -0.585 1.00 0.82 H new ATOM 0 HA PHE B 25 -9.113 -4.684 -0.251 1.00 0.95 H new ATOM 0 HB2 PHE B 25 -7.339 -3.289 -2.389 1.00 1.12 H new ATOM 0 HB3 PHE B 25 -8.106 -4.843 -2.653 1.00 1.12 H new ATOM 0 HD1 PHE B 25 -10.583 -3.147 -0.848 1.00 1.30 H new ATOM 0 HD2 PHE B 25 -8.654 -3.036 -4.633 1.00 1.64 H new ATOM 0 HE1 PHE B 25 -12.538 -2.030 -1.812 1.00 1.60 H new ATOM 0 HE2 PHE B 25 -10.611 -1.920 -5.600 1.00 1.66 H new ATOM 0 HZ PHE B 25 -12.562 -1.412 -4.191 1.00 1.16 H new ATOM 704 N TYR B 26 -7.092 -5.581 1.031 1.00 1.09 N ATOM 705 CA TYR B 26 -6.000 -6.517 1.504 1.00 1.23 C ATOM 706 C TYR B 26 -6.108 -7.966 0.952 1.00 1.13 C ATOM 707 O TYR B 26 -6.387 -8.930 1.633 1.00 1.67 O ATOM 708 CB TYR B 26 -6.018 -6.506 3.073 1.00 1.59 C ATOM 709 CG TYR B 26 -5.199 -5.293 3.516 1.00 0.71 C ATOM 710 CD1 TYR B 26 -5.673 -4.035 3.271 1.00 1.47 C ATOM 711 CD2 TYR B 26 -3.973 -5.433 4.130 1.00 1.25 C ATOM 712 CE1 TYR B 26 -4.935 -2.935 3.626 1.00 2.45 C ATOM 713 CE2 TYR B 26 -3.238 -4.311 4.484 1.00 1.17 C ATOM 714 CZ TYR B 26 -3.726 -3.063 4.225 1.00 2.05 C ATOM 715 OH TYR B 26 -3.034 -1.918 4.515 1.00 3.16 O ATOM 0 H TYR B 26 -7.811 -5.377 1.725 1.00 1.09 H new ATOM 0 HA TYR B 26 -5.051 -6.154 1.111 1.00 1.23 H new ATOM 0 HB2 TYR B 26 -7.040 -6.440 3.447 1.00 1.59 H new ATOM 0 HB3 TYR B 26 -5.591 -7.427 3.471 1.00 1.59 H new ATOM 0 HD1 TYR B 26 -6.634 -3.906 2.795 1.00 1.47 H new ATOM 0 HD2 TYR B 26 -3.583 -6.419 4.336 1.00 1.25 H new ATOM 0 HE1 TYR B 26 -5.325 -1.948 3.424 1.00 2.45 H new ATOM 0 HE2 TYR B 26 -2.278 -4.425 4.965 1.00 1.17 H new ATOM 0 HH TYR B 26 -2.184 -2.149 4.943 1.00 3.16 H new