USER MOD reduce.3.24.130724 H: found=0, std=0, add=359, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 359 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 44 SER OG : rot 2:sc= 0.854 USER MOD Set 1.2: A 45 ASN : amide:sc= -10.9! C(o=-9!,f=-23!) USER MOD Set 1.3: A 47 THR OG1 : rot -85:sc= 1.07 USER MOD Set 2.1: A 17 THR OG1 : rot 180:sc= 0.0601 USER MOD Set 2.2: A 33 ASN : amide:sc= -3.5! C(o=-4.6!,f=-9.2!) USER MOD Set 2.3: A 36 ASN :FLIP amide:sc= -1.13 F(o=-5.2!,f=-4.6) USER MOD Set 3.1: A 11 TYR OH : rot 50:sc= -0.768 USER MOD Set 3.2: A 34 LYS NZ :NH3+ -168:sc= 0.364 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.125) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.279 X(o=-0.28,f=-0.3) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot -18:sc= 0.121 USER MOD Single : A 31 TYR OH : rot 30:sc= -1.57 USER MOD Single : A 39 ASN : amide:sc= -4.69! C(o=-4.7!,f=-11!) USER MOD Single : A 49 THR OG1 : rot 17:sc= 0.0294 USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 HIS : no HE2:sc= -8.91! C(o=-8.9!,f=-11!) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 69 N VAL A 6 4.410 4.934 -1.809 1.00 0.00 N ATOM 70 CA VAL A 6 4.976 3.564 -1.964 1.00 0.00 C ATOM 71 C VAL A 6 4.943 3.167 -3.446 1.00 0.00 C ATOM 72 O VAL A 6 4.099 3.617 -4.198 1.00 0.00 O ATOM 73 CB VAL A 6 4.145 2.569 -1.140 1.00 0.00 C ATOM 74 CG1 VAL A 6 4.390 1.140 -1.640 1.00 0.00 C ATOM 75 CG2 VAL A 6 4.555 2.660 0.331 1.00 0.00 C ATOM 0 HA VAL A 6 6.006 3.550 -1.608 1.00 0.00 H new ATOM 0 HB VAL A 6 3.088 2.814 -1.248 1.00 0.00 H new ATOM 0 HG11 VAL A 6 3.797 0.441 -1.050 1.00 0.00 H new ATOM 0 HG12 VAL A 6 4.101 1.067 -2.688 1.00 0.00 H new ATOM 0 HG13 VAL A 6 5.447 0.895 -1.538 1.00 0.00 H new ATOM 0 HG21 VAL A 6 3.966 1.954 0.917 1.00 0.00 H new ATOM 0 HG22 VAL A 6 5.613 2.419 0.429 1.00 0.00 H new ATOM 0 HG23 VAL A 6 4.378 3.672 0.696 1.00 0.00 H new ATOM 85 N ASP A 7 5.846 2.324 -3.870 1.00 0.00 N ATOM 86 CA ASP A 7 5.850 1.896 -5.299 1.00 0.00 C ATOM 87 C ASP A 7 4.513 1.226 -5.618 1.00 0.00 C ATOM 88 O ASP A 7 3.905 0.609 -4.766 1.00 0.00 O ATOM 89 CB ASP A 7 6.994 0.905 -5.534 1.00 0.00 C ATOM 90 CG ASP A 7 6.966 0.425 -6.988 1.00 0.00 C ATOM 91 OD1 ASP A 7 7.560 1.089 -7.822 1.00 0.00 O ATOM 92 OD2 ASP A 7 6.356 -0.600 -7.241 1.00 0.00 O ATOM 0 H ASP A 7 6.579 1.914 -3.291 1.00 0.00 H new ATOM 0 HA ASP A 7 5.991 2.762 -5.946 1.00 0.00 H new ATOM 0 HB2 ASP A 7 7.951 1.380 -5.315 1.00 0.00 H new ATOM 0 HB3 ASP A 7 6.898 0.055 -4.858 1.00 0.00 H new ATOM 97 N CYS A 8 4.040 1.346 -6.828 1.00 0.00 N ATOM 98 CA CYS A 8 2.733 0.717 -7.169 1.00 0.00 C ATOM 99 C CYS A 8 2.635 0.504 -8.681 1.00 0.00 C ATOM 100 O CYS A 8 1.558 0.414 -9.236 1.00 0.00 O ATOM 101 CB CYS A 8 1.604 1.638 -6.693 1.00 0.00 C ATOM 102 SG CYS A 8 0.028 0.751 -6.646 1.00 0.00 S ATOM 0 H CYS A 8 4.497 1.848 -7.589 1.00 0.00 H new ATOM 0 HA CYS A 8 2.649 -0.252 -6.677 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.838 2.025 -5.701 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.523 2.497 -7.360 1.00 0.00 H new ATOM 107 N SER A 9 3.750 0.413 -9.350 1.00 0.00 N ATOM 108 CA SER A 9 3.720 0.195 -10.823 1.00 0.00 C ATOM 109 C SER A 9 3.735 -1.308 -11.115 1.00 0.00 C ATOM 110 O SER A 9 3.726 -1.727 -12.256 1.00 0.00 O ATOM 111 CB SER A 9 4.944 0.851 -11.463 1.00 0.00 C ATOM 112 OG SER A 9 4.564 2.096 -12.034 1.00 0.00 O ATOM 0 H SER A 9 4.682 0.480 -8.940 1.00 0.00 H new ATOM 0 HA SER A 9 2.814 0.638 -11.237 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.722 1.003 -10.715 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.362 0.198 -12.230 1.00 0.00 H new ATOM 0 HG SER A 9 5.347 2.520 -12.444 1.00 0.00 H new ATOM 118 N GLU A 10 3.765 -2.123 -10.095 1.00 0.00 N ATOM 119 CA GLU A 10 3.788 -3.596 -10.321 1.00 0.00 C ATOM 120 C GLU A 10 2.594 -4.250 -9.620 1.00 0.00 C ATOM 121 O GLU A 10 2.724 -5.283 -8.993 1.00 0.00 O ATOM 122 CB GLU A 10 5.087 -4.171 -9.753 1.00 0.00 C ATOM 123 CG GLU A 10 6.249 -3.831 -10.688 1.00 0.00 C ATOM 124 CD GLU A 10 6.373 -2.312 -10.818 1.00 0.00 C ATOM 125 OE1 GLU A 10 6.443 -1.653 -9.795 1.00 0.00 O ATOM 126 OE2 GLU A 10 6.395 -1.834 -11.941 1.00 0.00 O ATOM 0 H GLU A 10 3.775 -1.833 -9.117 1.00 0.00 H new ATOM 0 HA GLU A 10 3.729 -3.798 -11.390 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.274 -3.762 -8.760 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.000 -5.252 -9.642 1.00 0.00 H new ATOM 0 HG2 GLU A 10 7.177 -4.250 -10.299 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.084 -4.278 -11.668 1.00 0.00 H new ATOM 133 N TYR A 11 1.432 -3.663 -9.718 1.00 0.00 N ATOM 134 CA TYR A 11 0.248 -4.247 -9.065 1.00 0.00 C ATOM 135 C TYR A 11 -0.954 -4.117 -10.021 1.00 0.00 C ATOM 136 O TYR A 11 -0.922 -3.329 -10.945 1.00 0.00 O ATOM 137 CB TYR A 11 0.015 -3.504 -7.751 1.00 0.00 C ATOM 138 CG TYR A 11 1.094 -3.924 -6.772 1.00 0.00 C ATOM 139 CD1 TYR A 11 0.910 -5.057 -5.972 1.00 0.00 C ATOM 140 CD2 TYR A 11 2.288 -3.191 -6.677 1.00 0.00 C ATOM 141 CE1 TYR A 11 1.914 -5.456 -5.081 1.00 0.00 C ATOM 142 CE2 TYR A 11 3.288 -3.588 -5.782 1.00 0.00 C ATOM 143 CZ TYR A 11 3.102 -4.722 -4.987 1.00 0.00 C ATOM 144 OH TYR A 11 4.090 -5.119 -4.108 1.00 0.00 O ATOM 0 H TYR A 11 1.261 -2.797 -10.229 1.00 0.00 H new ATOM 0 HA TYR A 11 0.389 -5.305 -8.843 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.047 -2.427 -7.913 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.972 -3.737 -7.352 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.007 -5.624 -6.042 1.00 0.00 H new ATOM 0 HD2 TYR A 11 2.435 -2.319 -7.296 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.771 -6.332 -4.465 1.00 0.00 H new ATOM 0 HE2 TYR A 11 4.202 -3.019 -5.706 1.00 0.00 H new ATOM 0 HH TYR A 11 4.275 -6.073 -4.233 1.00 0.00 H new ATOM 154 N PRO A 12 -1.948 -4.938 -9.803 1.00 0.00 N ATOM 155 CA PRO A 12 -1.966 -5.883 -8.677 1.00 0.00 C ATOM 156 C PRO A 12 -0.981 -7.039 -8.879 1.00 0.00 C ATOM 157 O PRO A 12 -0.561 -7.337 -9.978 1.00 0.00 O ATOM 158 CB PRO A 12 -3.403 -6.412 -8.666 1.00 0.00 C ATOM 159 CG PRO A 12 -3.944 -6.199 -10.101 1.00 0.00 C ATOM 160 CD PRO A 12 -3.130 -5.033 -10.687 1.00 0.00 C ATOM 0 HA PRO A 12 -1.669 -5.404 -7.744 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.429 -7.466 -8.391 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.011 -5.877 -7.936 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -3.824 -7.100 -10.702 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.008 -5.965 -10.087 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -2.841 -5.228 -11.720 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -3.704 -4.106 -10.686 1.00 0.00 H new ATOM 168 N LYS A 13 -0.620 -7.685 -7.803 1.00 0.00 N ATOM 169 CA LYS A 13 0.334 -8.826 -7.878 1.00 0.00 C ATOM 170 C LYS A 13 -0.421 -10.123 -7.568 1.00 0.00 C ATOM 171 O LYS A 13 -1.333 -10.127 -6.763 1.00 0.00 O ATOM 172 CB LYS A 13 1.430 -8.616 -6.830 1.00 0.00 C ATOM 173 CG LYS A 13 2.810 -8.745 -7.479 1.00 0.00 C ATOM 174 CD LYS A 13 3.871 -8.202 -6.520 1.00 0.00 C ATOM 175 CE LYS A 13 5.144 -7.863 -7.298 1.00 0.00 C ATOM 176 NZ LYS A 13 5.690 -9.101 -7.922 1.00 0.00 N ATOM 0 H LYS A 13 -0.951 -7.466 -6.863 1.00 0.00 H new ATOM 0 HA LYS A 13 0.777 -8.886 -8.872 1.00 0.00 H new ATOM 0 HB2 LYS A 13 1.324 -7.631 -6.374 1.00 0.00 H new ATOM 0 HB3 LYS A 13 1.325 -9.350 -6.031 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.017 -9.789 -7.716 1.00 0.00 H new ATOM 0 HG3 LYS A 13 2.836 -8.193 -8.419 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.496 -7.313 -6.013 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.090 -8.941 -5.749 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.927 -7.121 -8.066 1.00 0.00 H new ATOM 0 HE3 LYS A 13 5.884 -7.423 -6.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.657 -8.922 -8.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.706 -9.867 -7.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.089 -9.380 -8.724 1.00 0.00 H new ATOM 190 N PRO A 14 -0.018 -11.192 -8.213 1.00 0.00 N ATOM 191 CA PRO A 14 -0.641 -12.518 -8.021 1.00 0.00 C ATOM 192 C PRO A 14 -0.143 -13.169 -6.726 1.00 0.00 C ATOM 193 O PRO A 14 -0.327 -14.347 -6.497 1.00 0.00 O ATOM 194 CB PRO A 14 -0.178 -13.309 -9.245 1.00 0.00 C ATOM 195 CG PRO A 14 1.105 -12.611 -9.755 1.00 0.00 C ATOM 196 CD PRO A 14 1.079 -11.175 -9.205 1.00 0.00 C ATOM 0 HA PRO A 14 -1.726 -12.472 -7.933 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.023 -14.348 -8.983 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -0.948 -13.318 -10.016 1.00 0.00 H new ATOM 0 HG2 PRO A 14 1.995 -13.140 -9.413 1.00 0.00 H new ATOM 0 HG3 PRO A 14 1.136 -12.607 -10.845 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.030 -10.907 -8.744 1.00 0.00 H new ATOM 0 HD3 PRO A 14 0.891 -10.448 -9.995 1.00 0.00 H new ATOM 204 N ALA A 15 0.482 -12.402 -5.881 1.00 0.00 N ATOM 205 CA ALA A 15 0.997 -12.951 -4.596 1.00 0.00 C ATOM 206 C ALA A 15 1.584 -11.804 -3.769 1.00 0.00 C ATOM 207 O ALA A 15 2.451 -11.084 -4.221 1.00 0.00 O ATOM 208 CB ALA A 15 2.090 -13.982 -4.880 1.00 0.00 C ATOM 0 H ALA A 15 0.661 -11.408 -6.026 1.00 0.00 H new ATOM 0 HA ALA A 15 0.186 -13.429 -4.048 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.466 -14.383 -3.939 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.678 -14.793 -5.481 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.906 -13.506 -5.423 1.00 0.00 H new ATOM 214 N CYS A 16 1.115 -11.621 -2.565 1.00 0.00 N ATOM 215 CA CYS A 16 1.649 -10.513 -1.724 1.00 0.00 C ATOM 216 C CYS A 16 2.981 -10.931 -1.105 1.00 0.00 C ATOM 217 O CYS A 16 3.263 -12.101 -0.935 1.00 0.00 O ATOM 218 CB CYS A 16 0.660 -10.183 -0.604 1.00 0.00 C ATOM 219 SG CYS A 16 0.055 -8.502 -0.817 1.00 0.00 S ATOM 0 H CYS A 16 0.388 -12.188 -2.129 1.00 0.00 H new ATOM 0 HA CYS A 16 1.794 -9.634 -2.352 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -0.173 -10.886 -0.621 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.145 -10.286 0.367 1.00 0.00 H new ATOM 224 N THR A 17 3.796 -9.978 -0.757 1.00 0.00 N ATOM 225 CA THR A 17 5.107 -10.306 -0.135 1.00 0.00 C ATOM 226 C THR A 17 4.864 -10.792 1.291 1.00 0.00 C ATOM 227 O THR A 17 3.739 -11.002 1.697 1.00 0.00 O ATOM 228 CB THR A 17 5.988 -9.055 -0.105 1.00 0.00 C ATOM 229 OG1 THR A 17 5.173 -7.910 0.105 1.00 0.00 O ATOM 230 CG2 THR A 17 6.732 -8.916 -1.435 1.00 0.00 C ATOM 0 H THR A 17 3.610 -8.982 -0.877 1.00 0.00 H new ATOM 0 HA THR A 17 5.608 -11.082 -0.713 1.00 0.00 H new ATOM 0 HB THR A 17 6.713 -9.141 0.705 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.735 -7.108 0.126 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.358 -8.024 -1.410 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.357 -9.794 -1.596 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.011 -8.830 -2.248 1.00 0.00 H new ATOM 238 N LEU A 18 5.901 -10.979 2.056 1.00 0.00 N ATOM 239 CA LEU A 18 5.701 -11.455 3.442 1.00 0.00 C ATOM 240 C LEU A 18 6.155 -10.385 4.439 1.00 0.00 C ATOM 241 O LEU A 18 5.754 -10.390 5.587 1.00 0.00 O ATOM 242 CB LEU A 18 6.473 -12.765 3.674 1.00 0.00 C ATOM 243 CG LEU A 18 7.764 -12.827 2.836 1.00 0.00 C ATOM 244 CD1 LEU A 18 7.438 -12.973 1.346 1.00 0.00 C ATOM 245 CD2 LEU A 18 8.616 -11.573 3.072 1.00 0.00 C ATOM 0 H LEU A 18 6.871 -10.823 1.780 1.00 0.00 H new ATOM 0 HA LEU A 18 4.639 -11.647 3.596 1.00 0.00 H new ATOM 0 HB2 LEU A 18 6.722 -12.857 4.731 1.00 0.00 H new ATOM 0 HB3 LEU A 18 5.835 -13.612 3.421 1.00 0.00 H new ATOM 0 HG LEU A 18 8.333 -13.702 3.151 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.364 -13.015 0.773 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.871 -13.890 1.186 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.847 -12.118 1.018 1.00 0.00 H new ATOM 0 HD21 LEU A 18 9.525 -11.632 2.473 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.048 -10.688 2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.881 -11.507 4.127 1.00 0.00 H new ATOM 257 N GLU A 19 6.974 -9.459 4.020 1.00 0.00 N ATOM 258 CA GLU A 19 7.421 -8.400 4.955 1.00 0.00 C ATOM 259 C GLU A 19 6.202 -7.676 5.490 1.00 0.00 C ATOM 260 O GLU A 19 5.397 -7.151 4.746 1.00 0.00 O ATOM 261 CB GLU A 19 8.316 -7.413 4.219 1.00 0.00 C ATOM 262 CG GLU A 19 9.669 -8.063 3.989 1.00 0.00 C ATOM 263 CD GLU A 19 10.043 -7.938 2.513 1.00 0.00 C ATOM 264 OE1 GLU A 19 9.261 -8.381 1.687 1.00 0.00 O ATOM 265 OE2 GLU A 19 11.101 -7.404 2.234 1.00 0.00 O ATOM 0 H GLU A 19 7.349 -9.394 3.074 1.00 0.00 H new ATOM 0 HA GLU A 19 7.981 -8.845 5.778 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.865 -7.131 3.267 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.430 -6.499 4.801 1.00 0.00 H new ATOM 0 HG2 GLU A 19 10.426 -7.584 4.610 1.00 0.00 H new ATOM 0 HG3 GLU A 19 9.635 -9.113 4.280 1.00 0.00 H new ATOM 272 N TYR A 20 6.052 -7.647 6.772 1.00 0.00 N ATOM 273 CA TYR A 20 4.870 -6.956 7.348 1.00 0.00 C ATOM 274 C TYR A 20 5.151 -5.469 7.468 1.00 0.00 C ATOM 275 O TYR A 20 6.115 -5.038 8.068 1.00 0.00 O ATOM 276 CB TYR A 20 4.519 -7.523 8.718 1.00 0.00 C ATOM 277 CG TYR A 20 3.186 -6.963 9.161 1.00 0.00 C ATOM 278 CD1 TYR A 20 2.120 -6.893 8.254 1.00 0.00 C ATOM 279 CD2 TYR A 20 3.014 -6.515 10.475 1.00 0.00 C ATOM 280 CE1 TYR A 20 0.884 -6.378 8.663 1.00 0.00 C ATOM 281 CE2 TYR A 20 1.778 -6.000 10.885 1.00 0.00 C ATOM 282 CZ TYR A 20 0.713 -5.929 9.978 1.00 0.00 C ATOM 283 OH TYR A 20 -0.506 -5.423 10.381 1.00 0.00 O ATOM 0 H TYR A 20 6.689 -8.067 7.448 1.00 0.00 H new ATOM 0 HA TYR A 20 4.023 -7.117 6.681 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.473 -8.611 8.674 1.00 0.00 H new ATOM 0 HB3 TYR A 20 5.293 -7.266 9.441 1.00 0.00 H new ATOM 0 HD1 TYR A 20 2.252 -7.237 7.239 1.00 0.00 H new ATOM 0 HD2 TYR A 20 3.836 -6.566 11.174 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.062 -6.327 7.964 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.646 -5.658 11.901 1.00 0.00 H new ATOM 0 HH TYR A 20 -0.455 -5.158 11.323 1.00 0.00 H new ATOM 293 N ARG A 21 4.299 -4.693 6.888 1.00 0.00 N ATOM 294 CA ARG A 21 4.452 -3.214 6.929 1.00 0.00 C ATOM 295 C ARG A 21 3.092 -2.603 6.590 1.00 0.00 C ATOM 296 O ARG A 21 2.805 -2.336 5.443 1.00 0.00 O ATOM 297 CB ARG A 21 5.497 -2.761 5.896 1.00 0.00 C ATOM 298 CG ARG A 21 6.380 -3.944 5.464 1.00 0.00 C ATOM 299 CD ARG A 21 7.152 -3.564 4.200 1.00 0.00 C ATOM 300 NE ARG A 21 7.755 -2.213 4.377 1.00 0.00 N ATOM 301 CZ ARG A 21 7.694 -1.339 3.408 1.00 0.00 C ATOM 302 NH1 ARG A 21 6.554 -1.093 2.824 1.00 0.00 N ATOM 303 NH2 ARG A 21 8.773 -0.712 3.025 1.00 0.00 N ATOM 0 H ARG A 21 3.482 -5.022 6.374 1.00 0.00 H new ATOM 0 HA ARG A 21 4.787 -2.893 7.915 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.996 -2.337 5.026 1.00 0.00 H new ATOM 0 HB3 ARG A 21 6.118 -1.973 6.321 1.00 0.00 H new ATOM 0 HG2 ARG A 21 7.074 -4.205 6.263 1.00 0.00 H new ATOM 0 HG3 ARG A 21 5.764 -4.823 5.277 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.932 -4.299 4.002 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.485 -3.567 3.338 1.00 0.00 H new ATOM 0 HE ARG A 21 8.215 -1.971 5.254 1.00 0.00 H new ATOM 0 HH11 ARG A 21 5.711 -1.583 3.124 1.00 0.00 H new ATOM 0 HH12 ARG A 21 6.505 -0.411 2.067 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.664 -0.904 3.482 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.725 -0.030 2.268 1.00 0.00 H new ATOM 317 N PRO A 22 2.280 -2.428 7.597 1.00 0.00 N ATOM 318 CA PRO A 22 0.919 -1.899 7.422 1.00 0.00 C ATOM 319 C PRO A 22 0.920 -0.461 6.928 1.00 0.00 C ATOM 320 O PRO A 22 1.451 0.422 7.562 1.00 0.00 O ATOM 321 CB PRO A 22 0.289 -2.029 8.817 1.00 0.00 C ATOM 322 CG PRO A 22 1.468 -2.134 9.810 1.00 0.00 C ATOM 323 CD PRO A 22 2.655 -2.692 9.003 1.00 0.00 C ATOM 0 HA PRO A 22 0.360 -2.443 6.661 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -0.337 -1.166 9.044 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -0.350 -2.910 8.876 1.00 0.00 H new ATOM 0 HG2 PRO A 22 1.709 -1.159 10.234 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.219 -2.792 10.643 1.00 0.00 H new ATOM 0 HD2 PRO A 22 3.588 -2.195 9.268 1.00 0.00 H new ATOM 0 HD3 PRO A 22 2.798 -3.757 9.186 1.00 0.00 H new ATOM 331 N LEU A 23 0.326 -0.217 5.790 1.00 0.00 N ATOM 332 CA LEU A 23 0.287 1.169 5.267 1.00 0.00 C ATOM 333 C LEU A 23 -1.155 1.657 5.308 1.00 0.00 C ATOM 334 O LEU A 23 -2.078 0.915 5.037 1.00 0.00 O ATOM 335 CB LEU A 23 0.816 1.171 3.844 1.00 0.00 C ATOM 336 CG LEU A 23 2.039 0.264 3.801 1.00 0.00 C ATOM 337 CD1 LEU A 23 1.766 -0.915 2.875 1.00 0.00 C ATOM 338 CD2 LEU A 23 3.236 1.058 3.295 1.00 0.00 C ATOM 0 H LEU A 23 -0.130 -0.918 5.206 1.00 0.00 H new ATOM 0 HA LEU A 23 0.906 1.833 5.870 1.00 0.00 H new ATOM 0 HB2 LEU A 23 0.052 0.816 3.152 1.00 0.00 H new ATOM 0 HB3 LEU A 23 1.080 2.183 3.536 1.00 0.00 H new ATOM 0 HG LEU A 23 2.254 -0.112 4.801 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.641 -1.564 2.844 1.00 0.00 H new ATOM 0 HD12 LEU A 23 0.910 -1.478 3.246 1.00 0.00 H new ATOM 0 HD13 LEU A 23 1.552 -0.547 1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.114 0.412 3.263 1.00 0.00 H new ATOM 0 HD22 LEU A 23 3.026 1.435 2.294 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.427 1.896 3.966 1.00 0.00 H new ATOM 350 N CYS A 24 -1.362 2.886 5.676 1.00 0.00 N ATOM 351 CA CYS A 24 -2.760 3.394 5.767 1.00 0.00 C ATOM 352 C CYS A 24 -3.091 4.300 4.581 1.00 0.00 C ATOM 353 O CYS A 24 -2.431 5.286 4.321 1.00 0.00 O ATOM 354 CB CYS A 24 -2.943 4.145 7.090 1.00 0.00 C ATOM 355 SG CYS A 24 -3.934 3.111 8.190 1.00 0.00 S ATOM 0 H CYS A 24 -0.633 3.558 5.916 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.447 2.548 5.737 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.975 4.362 7.541 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.437 5.102 6.919 1.00 0.00 H new ATOM 360 N GLY A 25 -4.133 3.961 3.872 1.00 0.00 N ATOM 361 CA GLY A 25 -4.562 4.772 2.699 1.00 0.00 C ATOM 362 C GLY A 25 -5.110 6.114 3.196 1.00 0.00 C ATOM 363 O GLY A 25 -5.037 6.419 4.369 1.00 0.00 O ATOM 0 H GLY A 25 -4.713 3.144 4.060 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.721 4.935 2.025 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -5.326 4.240 2.132 1.00 0.00 H new ATOM 367 N SER A 26 -5.691 6.910 2.333 1.00 0.00 N ATOM 368 CA SER A 26 -6.265 8.206 2.810 1.00 0.00 C ATOM 369 C SER A 26 -7.655 7.927 3.379 1.00 0.00 C ATOM 370 O SER A 26 -8.210 8.717 4.117 1.00 0.00 O ATOM 371 CB SER A 26 -6.377 9.214 1.658 1.00 0.00 C ATOM 372 OG SER A 26 -7.056 10.374 2.121 1.00 0.00 O ATOM 0 H SER A 26 -5.792 6.724 1.335 1.00 0.00 H new ATOM 0 HA SER A 26 -5.612 8.634 3.570 1.00 0.00 H new ATOM 0 HB2 SER A 26 -5.385 9.479 1.292 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.917 8.771 0.821 1.00 0.00 H new ATOM 0 HG SER A 26 -7.130 11.023 1.391 1.00 0.00 H new ATOM 378 N ASP A 27 -8.216 6.796 3.042 1.00 0.00 N ATOM 379 CA ASP A 27 -9.564 6.436 3.559 1.00 0.00 C ATOM 380 C ASP A 27 -9.442 5.975 5.015 1.00 0.00 C ATOM 381 O ASP A 27 -10.428 5.763 5.693 1.00 0.00 O ATOM 382 CB ASP A 27 -10.134 5.296 2.713 1.00 0.00 C ATOM 383 CG ASP A 27 -9.343 4.016 2.992 1.00 0.00 C ATOM 384 OD1 ASP A 27 -8.177 3.972 2.634 1.00 0.00 O ATOM 385 OD2 ASP A 27 -9.917 3.102 3.560 1.00 0.00 O ATOM 0 H ASP A 27 -7.793 6.102 2.426 1.00 0.00 H new ATOM 0 HA ASP A 27 -10.224 7.302 3.505 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -11.188 5.145 2.948 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -10.077 5.549 1.654 1.00 0.00 H new ATOM 390 N ASN A 28 -8.233 5.816 5.492 1.00 0.00 N ATOM 391 CA ASN A 28 -8.019 5.369 6.900 1.00 0.00 C ATOM 392 C ASN A 28 -8.158 3.848 6.989 1.00 0.00 C ATOM 393 O ASN A 28 -8.656 3.317 7.963 1.00 0.00 O ATOM 394 CB ASN A 28 -9.041 6.030 7.826 1.00 0.00 C ATOM 395 CG ASN A 28 -8.557 5.922 9.273 1.00 0.00 C ATOM 396 OD1 ASN A 28 -7.608 6.574 9.659 1.00 0.00 O ATOM 397 ND2 ASN A 28 -9.175 5.119 10.096 1.00 0.00 N ATOM 0 H ASN A 28 -7.378 5.979 4.960 1.00 0.00 H new ATOM 0 HA ASN A 28 -7.016 5.661 7.211 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -9.173 7.077 7.552 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -10.012 5.547 7.718 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -8.861 5.039 11.063 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -9.972 4.571 9.772 1.00 0.00 H new ATOM 404 N LYS A 29 -7.714 3.144 5.987 1.00 0.00 N ATOM 405 CA LYS A 29 -7.807 1.665 6.016 1.00 0.00 C ATOM 406 C LYS A 29 -6.396 1.084 6.118 1.00 0.00 C ATOM 407 O LYS A 29 -5.474 1.558 5.484 1.00 0.00 O ATOM 408 CB LYS A 29 -8.473 1.177 4.731 1.00 0.00 C ATOM 409 CG LYS A 29 -8.305 -0.331 4.618 1.00 0.00 C ATOM 410 CD LYS A 29 -9.625 -0.959 4.163 1.00 0.00 C ATOM 411 CE LYS A 29 -9.573 -2.473 4.373 1.00 0.00 C ATOM 412 NZ LYS A 29 -10.423 -3.142 3.349 1.00 0.00 N ATOM 0 H LYS A 29 -7.289 3.535 5.146 1.00 0.00 H new ATOM 0 HA LYS A 29 -8.399 1.343 6.872 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -9.532 1.437 4.735 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.027 1.670 3.867 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -7.513 -0.567 3.907 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -8.004 -0.747 5.579 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -10.455 -0.532 4.726 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.803 -0.734 3.112 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.545 -2.827 4.296 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -9.923 -2.725 5.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -10.390 -4.172 3.489 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.405 -2.811 3.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -10.069 -2.910 2.399 1.00 0.00 H new ATOM 426 N THR A 30 -6.215 0.069 6.914 1.00 0.00 N ATOM 427 CA THR A 30 -4.855 -0.525 7.055 1.00 0.00 C ATOM 428 C THR A 30 -4.649 -1.613 5.998 1.00 0.00 C ATOM 429 O THR A 30 -5.557 -2.344 5.654 1.00 0.00 O ATOM 430 CB THR A 30 -4.700 -1.141 8.450 1.00 0.00 C ATOM 431 OG1 THR A 30 -4.822 -0.121 9.431 1.00 0.00 O ATOM 432 CG2 THR A 30 -3.323 -1.807 8.573 1.00 0.00 C ATOM 0 H THR A 30 -6.945 -0.374 7.471 1.00 0.00 H new ATOM 0 HA THR A 30 -4.111 0.260 6.918 1.00 0.00 H new ATOM 0 HB THR A 30 -5.476 -1.891 8.602 1.00 0.00 H new ATOM 0 HG1 THR A 30 -4.691 0.755 9.011 1.00 0.00 H new ATOM 0 HG21 THR A 30 -3.217 -2.243 9.566 1.00 0.00 H new ATOM 0 HG22 THR A 30 -3.229 -2.590 7.821 1.00 0.00 H new ATOM 0 HG23 THR A 30 -2.543 -1.061 8.420 1.00 0.00 H new ATOM 440 N TYR A 31 -3.450 -1.736 5.506 1.00 0.00 N ATOM 441 CA TYR A 31 -3.147 -2.786 4.501 1.00 0.00 C ATOM 442 C TYR A 31 -2.042 -3.661 5.079 1.00 0.00 C ATOM 443 O TYR A 31 -1.012 -3.163 5.478 1.00 0.00 O ATOM 444 CB TYR A 31 -2.693 -2.158 3.174 1.00 0.00 C ATOM 445 CG TYR A 31 -3.879 -1.530 2.481 1.00 0.00 C ATOM 446 CD1 TYR A 31 -4.321 -0.256 2.860 1.00 0.00 C ATOM 447 CD2 TYR A 31 -4.537 -2.222 1.456 1.00 0.00 C ATOM 448 CE1 TYR A 31 -5.420 0.326 2.214 1.00 0.00 C ATOM 449 CE2 TYR A 31 -5.637 -1.640 0.811 1.00 0.00 C ATOM 450 CZ TYR A 31 -6.078 -0.368 1.190 1.00 0.00 C ATOM 451 OH TYR A 31 -7.160 0.207 0.555 1.00 0.00 O ATOM 0 H TYR A 31 -2.658 -1.146 5.762 1.00 0.00 H new ATOM 0 HA TYR A 31 -4.038 -3.377 4.291 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -1.926 -1.406 3.359 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -2.245 -2.918 2.534 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -3.815 0.278 3.650 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -4.197 -3.204 1.163 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -5.760 1.309 2.505 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.144 -2.174 0.021 1.00 0.00 H new ATOM 0 HH TYR A 31 -7.060 1.182 0.557 1.00 0.00 H new ATOM 461 N GLY A 32 -2.267 -4.948 5.167 1.00 0.00 N ATOM 462 CA GLY A 32 -1.250 -5.862 5.771 1.00 0.00 C ATOM 463 C GLY A 32 0.168 -5.383 5.462 1.00 0.00 C ATOM 464 O GLY A 32 0.980 -5.217 6.351 1.00 0.00 O ATOM 0 H GLY A 32 -3.118 -5.408 4.844 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -1.394 -5.910 6.850 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.389 -6.872 5.385 1.00 0.00 H new ATOM 468 N ASN A 33 0.475 -5.153 4.219 1.00 0.00 N ATOM 469 CA ASN A 33 1.845 -4.681 3.881 1.00 0.00 C ATOM 470 C ASN A 33 1.813 -3.859 2.595 1.00 0.00 C ATOM 471 O ASN A 33 0.778 -3.390 2.173 1.00 0.00 O ATOM 472 CB ASN A 33 2.792 -5.877 3.729 1.00 0.00 C ATOM 473 CG ASN A 33 2.256 -6.841 2.673 1.00 0.00 C ATOM 474 OD1 ASN A 33 1.224 -6.603 2.082 1.00 0.00 O ATOM 475 ND2 ASN A 33 2.926 -7.932 2.413 1.00 0.00 N ATOM 0 H ASN A 33 -0.157 -5.270 3.427 1.00 0.00 H new ATOM 0 HA ASN A 33 2.212 -4.049 4.689 1.00 0.00 H new ATOM 0 HB2 ASN A 33 3.785 -5.530 3.445 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.895 -6.392 4.684 1.00 0.00 H new ATOM 0 HD21 ASN A 33 2.582 -8.587 1.711 1.00 0.00 H new ATOM 0 HD22 ASN A 33 3.794 -8.129 2.912 1.00 0.00 H new ATOM 482 N LYS A 34 2.948 -3.649 1.992 1.00 0.00 N ATOM 483 CA LYS A 34 2.999 -2.821 0.752 1.00 0.00 C ATOM 484 C LYS A 34 2.103 -3.405 -0.344 1.00 0.00 C ATOM 485 O LYS A 34 1.117 -2.812 -0.714 1.00 0.00 O ATOM 486 CB LYS A 34 4.442 -2.733 0.240 1.00 0.00 C ATOM 487 CG LYS A 34 5.216 -4.003 0.614 1.00 0.00 C ATOM 488 CD LYS A 34 6.247 -4.301 -0.474 1.00 0.00 C ATOM 489 CE LYS A 34 5.530 -4.770 -1.739 1.00 0.00 C ATOM 490 NZ LYS A 34 6.542 -5.188 -2.749 1.00 0.00 N ATOM 0 H LYS A 34 3.847 -4.016 2.304 1.00 0.00 H new ATOM 0 HA LYS A 34 2.634 -1.824 1.000 1.00 0.00 H new ATOM 0 HB2 LYS A 34 4.444 -2.603 -0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 34 4.934 -1.859 0.667 1.00 0.00 H new ATOM 0 HG2 LYS A 34 5.712 -3.871 1.576 1.00 0.00 H new ATOM 0 HG3 LYS A 34 4.530 -4.843 0.722 1.00 0.00 H new ATOM 0 HD2 LYS A 34 6.836 -3.409 -0.686 1.00 0.00 H new ATOM 0 HD3 LYS A 34 6.942 -5.068 -0.131 1.00 0.00 H new ATOM 0 HE2 LYS A 34 4.865 -5.602 -1.507 1.00 0.00 H new ATOM 0 HE3 LYS A 34 4.910 -3.968 -2.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 6.080 -5.313 -3.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 7.278 -4.457 -2.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 6.976 -6.086 -2.454 1.00 0.00 H new ATOM 504 N CYS A 35 2.441 -4.542 -0.883 1.00 0.00 N ATOM 505 CA CYS A 35 1.620 -5.128 -1.957 1.00 0.00 C ATOM 506 C CYS A 35 0.125 -4.964 -1.648 1.00 0.00 C ATOM 507 O CYS A 35 -0.645 -4.583 -2.504 1.00 0.00 O ATOM 508 CB CYS A 35 1.989 -6.595 -2.068 1.00 0.00 C ATOM 509 SG CYS A 35 1.709 -7.403 -0.486 1.00 0.00 S ATOM 0 H CYS A 35 3.260 -5.089 -0.617 1.00 0.00 H new ATOM 0 HA CYS A 35 1.811 -4.618 -2.901 1.00 0.00 H new ATOM 0 HB2 CYS A 35 1.392 -7.074 -2.844 1.00 0.00 H new ATOM 0 HB3 CYS A 35 3.034 -6.697 -2.361 1.00 0.00 H new ATOM 514 N ASN A 36 -0.304 -5.240 -0.442 1.00 0.00 N ATOM 515 CA ASN A 36 -1.754 -5.077 -0.125 1.00 0.00 C ATOM 516 C ASN A 36 -2.155 -3.600 -0.259 1.00 0.00 C ATOM 517 O ASN A 36 -3.221 -3.278 -0.744 1.00 0.00 O ATOM 518 CB ASN A 36 -2.025 -5.537 1.307 1.00 0.00 C ATOM 519 CG ASN A 36 -2.403 -7.018 1.301 1.00 0.00 C ATOM 520 OD1 ASN A 36 -1.482 -7.902 1.547 1.00 0.00 O flip ATOM 521 ND2 ASN A 36 -3.543 -7.369 1.072 1.00 0.00 N flip ATOM 0 H ASN A 36 0.280 -5.567 0.328 1.00 0.00 H new ATOM 0 HA ASN A 36 -2.336 -5.680 -0.822 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.141 -5.378 1.925 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -2.830 -4.947 1.744 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -4.262 -6.672 0.880 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.781 -8.361 1.072 1.00 0.00 H new ATOM 528 N PHE A 37 -1.315 -2.702 0.188 1.00 0.00 N ATOM 529 CA PHE A 37 -1.653 -1.248 0.107 1.00 0.00 C ATOM 530 C PHE A 37 -1.742 -0.791 -1.339 1.00 0.00 C ATOM 531 O PHE A 37 -2.754 -0.301 -1.795 1.00 0.00 O ATOM 532 CB PHE A 37 -0.578 -0.411 0.810 1.00 0.00 C ATOM 533 CG PHE A 37 -0.927 1.038 0.672 1.00 0.00 C ATOM 534 CD1 PHE A 37 -2.218 1.479 0.937 1.00 0.00 C ATOM 535 CD2 PHE A 37 0.045 1.927 0.235 1.00 0.00 C ATOM 536 CE1 PHE A 37 -2.543 2.832 0.765 1.00 0.00 C ATOM 537 CE2 PHE A 37 -0.267 3.279 0.065 1.00 0.00 C ATOM 538 CZ PHE A 37 -1.566 3.731 0.327 1.00 0.00 C ATOM 0 H PHE A 37 -0.409 -2.912 0.606 1.00 0.00 H new ATOM 0 HA PHE A 37 -2.618 -1.108 0.595 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -0.515 -0.685 1.863 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.400 -0.607 0.371 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.970 0.781 1.275 1.00 0.00 H new ATOM 0 HD2 PHE A 37 1.044 1.574 0.026 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -3.545 3.179 0.970 1.00 0.00 H new ATOM 0 HE2 PHE A 37 0.491 3.972 -0.267 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.813 4.773 0.191 1.00 0.00 H new ATOM 548 N CYS A 38 -0.672 -0.925 -2.046 1.00 0.00 N ATOM 549 CA CYS A 38 -0.651 -0.483 -3.469 1.00 0.00 C ATOM 550 C CYS A 38 -1.786 -1.162 -4.226 1.00 0.00 C ATOM 551 O CYS A 38 -2.439 -0.554 -5.037 1.00 0.00 O ATOM 552 CB CYS A 38 0.699 -0.831 -4.118 1.00 0.00 C ATOM 553 SG CYS A 38 0.495 -1.065 -5.908 1.00 0.00 S ATOM 0 H CYS A 38 0.202 -1.324 -1.705 1.00 0.00 H new ATOM 0 HA CYS A 38 -0.784 0.598 -3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.418 -0.034 -3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 38 1.103 -1.738 -3.669 1.00 0.00 H new ATOM 558 N ASN A 39 -2.027 -2.413 -3.995 1.00 0.00 N ATOM 559 CA ASN A 39 -3.121 -3.070 -4.734 1.00 0.00 C ATOM 560 C ASN A 39 -4.360 -2.187 -4.624 1.00 0.00 C ATOM 561 O ASN A 39 -5.106 -2.039 -5.563 1.00 0.00 O ATOM 562 CB ASN A 39 -3.395 -4.436 -4.115 1.00 0.00 C ATOM 563 CG ASN A 39 -2.722 -5.515 -4.949 1.00 0.00 C ATOM 564 OD1 ASN A 39 -2.999 -5.655 -6.123 1.00 0.00 O ATOM 565 ND2 ASN A 39 -1.850 -6.295 -4.386 1.00 0.00 N ATOM 0 H ASN A 39 -1.520 -3.002 -3.334 1.00 0.00 H new ATOM 0 HA ASN A 39 -2.853 -3.207 -5.782 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -3.020 -4.465 -3.092 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -4.469 -4.616 -4.066 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -1.395 -7.028 -4.930 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -1.620 -6.175 -3.400 1.00 0.00 H new ATOM 572 N ALA A 40 -4.553 -1.580 -3.481 1.00 0.00 N ATOM 573 CA ALA A 40 -5.723 -0.677 -3.279 1.00 0.00 C ATOM 574 C ALA A 40 -5.489 0.618 -4.059 1.00 0.00 C ATOM 575 O ALA A 40 -6.410 1.232 -4.563 1.00 0.00 O ATOM 576 CB ALA A 40 -5.855 -0.365 -1.787 1.00 0.00 C ATOM 0 H ALA A 40 -3.941 -1.674 -2.670 1.00 0.00 H new ATOM 0 HA ALA A 40 -6.636 -1.155 -3.633 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -6.708 0.295 -1.627 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -6.005 -1.292 -1.233 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.947 0.125 -1.436 1.00 0.00 H new ATOM 582 N VAL A 41 -4.264 1.028 -4.181 1.00 0.00 N ATOM 583 CA VAL A 41 -3.970 2.259 -4.960 1.00 0.00 C ATOM 584 C VAL A 41 -4.209 1.949 -6.442 1.00 0.00 C ATOM 585 O VAL A 41 -5.118 2.462 -7.063 1.00 0.00 O ATOM 586 CB VAL A 41 -2.504 2.649 -4.751 1.00 0.00 C ATOM 587 CG1 VAL A 41 -2.152 3.846 -5.641 1.00 0.00 C ATOM 588 CG2 VAL A 41 -2.282 3.013 -3.282 1.00 0.00 C ATOM 0 H VAL A 41 -3.451 0.565 -3.775 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.609 3.080 -4.636 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.863 1.809 -5.018 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.108 4.119 -5.488 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -2.308 3.580 -6.687 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.789 4.692 -5.383 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.239 3.291 -3.130 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.924 3.852 -3.014 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.524 2.156 -2.654 1.00 0.00 H new ATOM 598 N VAL A 42 -3.384 1.109 -7.003 1.00 0.00 N ATOM 599 CA VAL A 42 -3.508 0.736 -8.429 1.00 0.00 C ATOM 600 C VAL A 42 -4.922 0.219 -8.758 1.00 0.00 C ATOM 601 O VAL A 42 -5.316 0.197 -9.908 1.00 0.00 O ATOM 602 CB VAL A 42 -2.451 -0.336 -8.724 1.00 0.00 C ATOM 603 CG1 VAL A 42 -2.636 -1.543 -7.806 1.00 0.00 C ATOM 604 CG2 VAL A 42 -2.560 -0.769 -10.178 1.00 0.00 C ATOM 0 H VAL A 42 -2.611 0.657 -6.514 1.00 0.00 H new ATOM 0 HA VAL A 42 -3.346 1.613 -9.055 1.00 0.00 H new ATOM 0 HB VAL A 42 -1.462 0.086 -8.542 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -1.876 -2.292 -8.032 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -2.538 -1.228 -6.767 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -3.626 -1.972 -7.963 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -1.809 -1.531 -10.388 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -3.553 -1.178 -10.362 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -2.396 0.091 -10.827 1.00 0.00 H new ATOM 614 N GLU A 43 -5.711 -0.169 -7.782 1.00 0.00 N ATOM 615 CA GLU A 43 -7.089 -0.633 -8.098 1.00 0.00 C ATOM 616 C GLU A 43 -8.019 0.575 -8.010 1.00 0.00 C ATOM 617 O GLU A 43 -9.014 0.667 -8.701 1.00 0.00 O ATOM 618 CB GLU A 43 -7.565 -1.697 -7.098 1.00 0.00 C ATOM 619 CG GLU A 43 -7.430 -1.204 -5.684 1.00 0.00 C ATOM 620 CD GLU A 43 -8.764 -0.625 -5.207 1.00 0.00 C ATOM 621 OE1 GLU A 43 -9.507 -0.135 -6.042 1.00 0.00 O ATOM 622 OE2 GLU A 43 -9.020 -0.683 -4.016 1.00 0.00 O ATOM 0 H GLU A 43 -5.459 -0.183 -6.794 1.00 0.00 H new ATOM 0 HA GLU A 43 -7.097 -1.076 -9.094 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.605 -1.952 -7.300 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -6.982 -2.609 -7.226 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -7.124 -2.022 -5.032 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -6.652 -0.443 -5.627 1.00 0.00 H new ATOM 629 N SER A 44 -7.690 1.500 -7.151 1.00 0.00 N ATOM 630 CA SER A 44 -8.535 2.715 -6.988 1.00 0.00 C ATOM 631 C SER A 44 -8.085 3.792 -7.980 1.00 0.00 C ATOM 632 O SER A 44 -8.645 4.868 -8.033 1.00 0.00 O ATOM 633 CB SER A 44 -8.382 3.248 -5.561 1.00 0.00 C ATOM 634 OG SER A 44 -8.885 4.577 -5.499 1.00 0.00 O ATOM 0 H SER A 44 -6.866 1.465 -6.551 1.00 0.00 H new ATOM 0 HA SER A 44 -9.578 2.460 -7.178 1.00 0.00 H new ATOM 0 HB2 SER A 44 -8.922 2.609 -4.862 1.00 0.00 H new ATOM 0 HB3 SER A 44 -7.333 3.230 -5.264 1.00 0.00 H new ATOM 0 HG SER A 44 -9.247 4.831 -6.374 1.00 0.00 H new ATOM 640 N ASN A 45 -7.071 3.511 -8.755 1.00 0.00 N ATOM 641 CA ASN A 45 -6.563 4.508 -9.741 1.00 0.00 C ATOM 642 C ASN A 45 -5.582 5.463 -9.041 1.00 0.00 C ATOM 643 O ASN A 45 -5.079 6.397 -9.630 1.00 0.00 O ATOM 644 CB ASN A 45 -7.745 5.270 -10.383 1.00 0.00 C ATOM 645 CG ASN A 45 -7.895 6.677 -9.792 1.00 0.00 C ATOM 646 OD1 ASN A 45 -7.657 6.883 -8.622 1.00 0.00 O ATOM 647 ND2 ASN A 45 -8.285 7.655 -10.562 1.00 0.00 N ATOM 0 H ASN A 45 -6.568 2.624 -8.746 1.00 0.00 H new ATOM 0 HA ASN A 45 -6.029 3.998 -10.543 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -7.591 5.341 -11.460 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.667 4.709 -10.229 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -8.390 8.595 -10.179 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -8.485 7.480 -11.547 1.00 0.00 H new ATOM 654 N GLY A 46 -5.297 5.211 -7.793 1.00 0.00 N ATOM 655 CA GLY A 46 -4.336 6.073 -7.044 1.00 0.00 C ATOM 656 C GLY A 46 -5.066 7.215 -6.330 1.00 0.00 C ATOM 657 O GLY A 46 -4.446 8.104 -5.779 1.00 0.00 O ATOM 0 H GLY A 46 -5.691 4.439 -7.255 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -3.794 5.471 -6.315 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -3.597 6.483 -7.732 1.00 0.00 H new ATOM 661 N THR A 47 -6.370 7.193 -6.306 1.00 0.00 N ATOM 662 CA THR A 47 -7.111 8.273 -5.590 1.00 0.00 C ATOM 663 C THR A 47 -7.212 7.906 -4.112 1.00 0.00 C ATOM 664 O THR A 47 -7.792 8.615 -3.314 1.00 0.00 O ATOM 665 CB THR A 47 -8.511 8.412 -6.175 1.00 0.00 C ATOM 666 OG1 THR A 47 -9.105 7.128 -6.295 1.00 0.00 O ATOM 667 CG2 THR A 47 -8.402 9.060 -7.544 1.00 0.00 C ATOM 0 H THR A 47 -6.952 6.481 -6.747 1.00 0.00 H new ATOM 0 HA THR A 47 -6.581 9.219 -5.704 1.00 0.00 H new ATOM 0 HB THR A 47 -9.131 9.028 -5.523 1.00 0.00 H new ATOM 0 HG1 THR A 47 -8.832 6.719 -7.143 1.00 0.00 H new ATOM 0 HG21 THR A 47 -9.397 9.167 -7.976 1.00 0.00 H new ATOM 0 HG22 THR A 47 -7.942 10.043 -7.446 1.00 0.00 H new ATOM 0 HG23 THR A 47 -7.789 8.436 -8.194 1.00 0.00 H new ATOM 675 N LEU A 48 -6.647 6.793 -3.754 1.00 0.00 N ATOM 676 CA LEU A 48 -6.688 6.341 -2.338 1.00 0.00 C ATOM 677 C LEU A 48 -5.634 7.121 -1.541 1.00 0.00 C ATOM 678 O LEU A 48 -5.918 7.702 -0.522 1.00 0.00 O ATOM 679 CB LEU A 48 -6.440 4.813 -2.313 1.00 0.00 C ATOM 680 CG LEU A 48 -5.131 4.446 -1.597 1.00 0.00 C ATOM 681 CD1 LEU A 48 -5.248 4.757 -0.107 1.00 0.00 C ATOM 682 CD2 LEU A 48 -4.864 2.951 -1.778 1.00 0.00 C ATOM 0 H LEU A 48 -6.151 6.168 -4.389 1.00 0.00 H new ATOM 0 HA LEU A 48 -7.656 6.534 -1.877 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -7.275 4.320 -1.815 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -6.411 4.435 -3.335 1.00 0.00 H new ATOM 0 HG LEU A 48 -4.312 5.027 -2.022 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -4.316 4.494 0.394 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -5.445 5.820 0.028 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -6.066 4.179 0.322 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -3.936 2.683 -1.272 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -5.688 2.380 -1.351 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -4.777 2.723 -2.840 1.00 0.00 H new ATOM 694 N THR A 49 -4.437 7.146 -2.034 1.00 0.00 N ATOM 695 CA THR A 49 -3.319 7.886 -1.382 1.00 0.00 C ATOM 696 C THR A 49 -3.251 7.639 0.114 1.00 0.00 C ATOM 697 O THR A 49 -4.151 7.931 0.854 1.00 0.00 O ATOM 698 CB THR A 49 -3.479 9.368 -1.611 1.00 0.00 C ATOM 699 OG1 THR A 49 -4.712 9.809 -1.060 1.00 0.00 O ATOM 700 CG2 THR A 49 -3.445 9.643 -3.102 1.00 0.00 C ATOM 0 H THR A 49 -4.172 6.667 -2.895 1.00 0.00 H new ATOM 0 HA THR A 49 -2.397 7.518 -1.833 1.00 0.00 H new ATOM 0 HB THR A 49 -2.667 9.907 -1.124 1.00 0.00 H new ATOM 0 HG1 THR A 49 -5.051 9.135 -0.435 1.00 0.00 H new ATOM 0 HG21 THR A 49 -3.560 10.713 -3.277 1.00 0.00 H new ATOM 0 HG22 THR A 49 -2.492 9.308 -3.512 1.00 0.00 H new ATOM 0 HG23 THR A 49 -4.258 9.106 -3.590 1.00 0.00 H new ATOM 708 N LEU A 50 -2.152 7.137 0.552 1.00 0.00 N ATOM 709 CA LEU A 50 -1.956 6.873 1.997 1.00 0.00 C ATOM 710 C LEU A 50 -1.530 8.169 2.693 1.00 0.00 C ATOM 711 O LEU A 50 -1.052 9.096 2.071 1.00 0.00 O ATOM 712 CB LEU A 50 -0.897 5.759 2.107 1.00 0.00 C ATOM 713 CG LEU A 50 0.208 6.070 3.117 1.00 0.00 C ATOM 714 CD1 LEU A 50 0.582 4.772 3.808 1.00 0.00 C ATOM 715 CD2 LEU A 50 1.439 6.616 2.384 1.00 0.00 C ATOM 0 H LEU A 50 -1.358 6.890 -0.038 1.00 0.00 H new ATOM 0 HA LEU A 50 -2.870 6.542 2.490 1.00 0.00 H new ATOM 0 HB2 LEU A 50 -1.388 4.828 2.391 1.00 0.00 H new ATOM 0 HB3 LEU A 50 -0.448 5.596 1.127 1.00 0.00 H new ATOM 0 HG LEU A 50 -0.137 6.811 3.838 1.00 0.00 H new ATOM 0 HD11 LEU A 50 1.370 4.962 4.537 1.00 0.00 H new ATOM 0 HD12 LEU A 50 -0.292 4.366 4.317 1.00 0.00 H new ATOM 0 HD13 LEU A 50 0.937 4.055 3.068 1.00 0.00 H new ATOM 0 HD21 LEU A 50 2.225 6.837 3.107 1.00 0.00 H new ATOM 0 HD22 LEU A 50 1.799 5.872 1.673 1.00 0.00 H new ATOM 0 HD23 LEU A 50 1.170 7.528 1.851 1.00 0.00 H new ATOM 727 N SER A 51 -1.711 8.235 3.983 1.00 0.00 N ATOM 728 CA SER A 51 -1.335 9.458 4.733 1.00 0.00 C ATOM 729 C SER A 51 -0.090 9.159 5.552 1.00 0.00 C ATOM 730 O SER A 51 0.675 10.038 5.895 1.00 0.00 O ATOM 731 CB SER A 51 -2.463 9.836 5.694 1.00 0.00 C ATOM 732 OG SER A 51 -2.580 11.251 5.756 1.00 0.00 O ATOM 0 H SER A 51 -2.107 7.486 4.551 1.00 0.00 H new ATOM 0 HA SER A 51 -1.153 10.275 4.035 1.00 0.00 H new ATOM 0 HB2 SER A 51 -3.403 9.397 5.359 1.00 0.00 H new ATOM 0 HB3 SER A 51 -2.260 9.434 6.686 1.00 0.00 H new ATOM 0 HG SER A 51 -3.304 11.493 6.371 1.00 0.00 H new ATOM 738 N HIS A 52 0.097 7.919 5.893 1.00 0.00 N ATOM 739 CA HIS A 52 1.269 7.545 6.717 1.00 0.00 C ATOM 740 C HIS A 52 1.482 6.038 6.652 1.00 0.00 C ATOM 741 O HIS A 52 0.583 5.281 6.342 1.00 0.00 O ATOM 742 CB HIS A 52 0.971 7.915 8.161 1.00 0.00 C ATOM 743 CG HIS A 52 -0.225 7.118 8.608 1.00 0.00 C ATOM 744 ND1 HIS A 52 -0.229 6.397 9.790 1.00 0.00 N ATOM 745 CD2 HIS A 52 -1.451 6.888 8.022 1.00 0.00 C ATOM 746 CE1 HIS A 52 -1.417 5.771 9.877 1.00 0.00 C ATOM 747 NE2 HIS A 52 -2.199 6.040 8.830 1.00 0.00 N ATOM 0 H HIS A 52 -0.516 7.146 5.634 1.00 0.00 H new ATOM 0 HA HIS A 52 2.156 8.061 6.350 1.00 0.00 H new ATOM 0 HB2 HIS A 52 1.831 7.699 8.795 1.00 0.00 H new ATOM 0 HB3 HIS A 52 0.771 8.983 8.247 1.00 0.00 H new ATOM 0 HD1 HIS A 52 0.530 6.349 10.470 1.00 0.00 H new ATOM 0 HD2 HIS A 52 -1.780 7.303 7.080 1.00 0.00 H new ATOM 0 HE1 HIS A 52 -1.703 5.128 10.696 1.00 0.00 H new ATOM 755 N PHE A 53 2.658 5.599 6.976 1.00 0.00 N ATOM 756 CA PHE A 53 2.932 4.140 6.970 1.00 0.00 C ATOM 757 C PHE A 53 2.330 3.535 8.240 1.00 0.00 C ATOM 758 O PHE A 53 1.597 4.187 8.958 1.00 0.00 O ATOM 759 CB PHE A 53 4.443 3.905 6.957 1.00 0.00 C ATOM 760 CG PHE A 53 5.003 4.313 5.616 1.00 0.00 C ATOM 761 CD1 PHE A 53 5.157 5.669 5.304 1.00 0.00 C ATOM 762 CD2 PHE A 53 5.368 3.334 4.685 1.00 0.00 C ATOM 763 CE1 PHE A 53 5.675 6.046 4.060 1.00 0.00 C ATOM 764 CE2 PHE A 53 5.887 3.711 3.441 1.00 0.00 C ATOM 765 CZ PHE A 53 6.040 5.066 3.128 1.00 0.00 C ATOM 0 H PHE A 53 3.446 6.188 7.246 1.00 0.00 H new ATOM 0 HA PHE A 53 2.493 3.676 6.087 1.00 0.00 H new ATOM 0 HB2 PHE A 53 4.918 4.480 7.752 1.00 0.00 H new ATOM 0 HB3 PHE A 53 4.660 2.854 7.150 1.00 0.00 H new ATOM 0 HD1 PHE A 53 4.876 6.424 6.023 1.00 0.00 H new ATOM 0 HD2 PHE A 53 5.249 2.288 4.926 1.00 0.00 H new ATOM 0 HE1 PHE A 53 5.793 7.092 3.819 1.00 0.00 H new ATOM 0 HE2 PHE A 53 6.169 2.956 2.723 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.440 5.356 2.168 1.00 0.00 H new ATOM 775 N GLY A 54 2.627 2.301 8.527 1.00 0.00 N ATOM 776 CA GLY A 54 2.069 1.668 9.752 1.00 0.00 C ATOM 777 C GLY A 54 0.546 1.565 9.632 1.00 0.00 C ATOM 778 O GLY A 54 -0.031 1.841 8.599 1.00 0.00 O ATOM 0 H GLY A 54 3.233 1.702 7.966 1.00 0.00 H new ATOM 0 HA2 GLY A 54 2.500 0.676 9.889 1.00 0.00 H new ATOM 0 HA3 GLY A 54 2.335 2.256 10.630 1.00 0.00 H new ATOM 782 N LYS A 55 -0.110 1.186 10.690 1.00 0.00 N ATOM 783 CA LYS A 55 -1.595 1.077 10.656 1.00 0.00 C ATOM 784 C LYS A 55 -2.195 2.411 11.087 1.00 0.00 C ATOM 785 O LYS A 55 -1.512 3.271 11.602 1.00 0.00 O ATOM 786 CB LYS A 55 -2.069 -0.032 11.608 1.00 0.00 C ATOM 787 CG LYS A 55 -0.901 -0.958 11.962 1.00 0.00 C ATOM 788 CD LYS A 55 -1.431 -2.198 12.683 1.00 0.00 C ATOM 789 CE LYS A 55 -1.852 -1.819 14.103 1.00 0.00 C ATOM 790 NZ LYS A 55 -0.710 -2.042 15.035 1.00 0.00 N ATOM 0 H LYS A 55 0.320 0.945 11.583 1.00 0.00 H new ATOM 0 HA LYS A 55 -1.918 0.830 9.645 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -2.481 0.409 12.516 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.869 -0.606 11.140 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.368 -1.251 11.057 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -0.187 -0.433 12.597 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.279 -2.614 12.139 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -0.663 -2.971 12.714 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -2.163 -0.775 14.135 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -2.710 -2.417 14.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.995 -1.784 16.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.433 -3.044 15.011 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 0.096 -1.453 14.743 1.00 0.00 H new ATOM 804 N CYS A 56 -3.464 2.594 10.865 1.00 0.00 N ATOM 805 CA CYS A 56 -4.109 3.882 11.239 1.00 0.00 C ATOM 806 C CYS A 56 -4.192 3.993 12.763 1.00 0.00 C ATOM 807 O CYS A 56 -3.723 3.085 13.430 1.00 0.00 O ATOM 808 CB CYS A 56 -5.512 3.933 10.636 1.00 0.00 C ATOM 809 SG CYS A 56 -5.386 4.340 8.875 1.00 0.00 S ATOM 810 OXT CYS A 56 -4.723 4.984 13.236 1.00 0.00 O ATOM 0 H CYS A 56 -4.085 1.906 10.439 1.00 0.00 H new ATOM 0 HA CYS A 56 -3.518 4.714 10.856 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -6.012 2.973 10.765 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.116 4.679 11.152 1.00 0.00 H new