USER MOD reduce.3.24.130724 H: found=0, std=0, add=364, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 365 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 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 49 THR OG1 : rot -80:sc= 0.833 USER MOD Set 1.3: A 51 ASN :FLIP amide:sc= 0 F(o=-0.43,f=0.83) USER MOD Single : A 6 GLN : amide:sc= -1.96! C(o=-2!,f=-5.7!) USER MOD Single : A 8 SER OG : rot 180:sc= -0.0109 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot -160:sc= -0.649 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 164:sc= 0.759 (180deg=0.216) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0.203 USER MOD Single : A 31 ASN : amide:sc= -0.174 X(o=-0.17,f=0.011) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 39 ASN : amide:sc= 0.474 K(o=0.47,f=-0.61) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 76:sc= 1.24 USER MOD Single : A 58 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 5 -9.446 5.480 -2.240 1.00 1.05 N ATOM 2 CA VAL A 5 -10.577 6.080 -1.485 1.00 1.18 C ATOM 3 C VAL A 5 -11.802 6.215 -2.390 1.00 1.64 C ATOM 4 O VAL A 5 -12.194 7.319 -2.772 1.00 2.42 O ATOM 5 CB VAL A 5 -10.213 7.469 -0.908 1.00 1.97 C ATOM 6 CG1 VAL A 5 -11.263 7.937 0.092 1.00 2.80 C ATOM 7 CG2 VAL A 5 -8.834 7.445 -0.264 1.00 2.59 C ATOM 0 HA VAL A 5 -10.800 5.413 -0.652 1.00 1.18 H new ATOM 0 HB VAL A 5 -10.191 8.179 -1.735 1.00 1.97 H new ATOM 0 HG11 VAL A 5 -10.983 8.915 0.482 1.00 2.80 H new ATOM 0 HG12 VAL A 5 -12.231 8.007 -0.403 1.00 2.80 H new ATOM 0 HG13 VAL A 5 -11.327 7.223 0.913 1.00 2.80 H new ATOM 0 HG21 VAL A 5 -8.601 8.433 0.134 1.00 2.59 H new ATOM 0 HG22 VAL A 5 -8.823 6.716 0.546 1.00 2.59 H new ATOM 0 HG23 VAL A 5 -8.089 7.170 -1.010 1.00 2.59 H new ATOM 17 N GLN A 6 -12.399 5.084 -2.741 1.00 1.99 N ATOM 18 CA GLN A 6 -13.556 5.080 -3.633 1.00 2.85 C ATOM 19 C GLN A 6 -14.879 5.078 -2.866 1.00 2.54 C ATOM 20 O GLN A 6 -15.936 5.271 -3.462 1.00 3.16 O ATOM 21 CB GLN A 6 -13.502 3.878 -4.581 1.00 3.91 C ATOM 22 CG GLN A 6 -12.409 3.981 -5.633 1.00 4.91 C ATOM 23 CD GLN A 6 -12.385 2.787 -6.567 1.00 6.00 C ATOM 24 OE1 GLN A 6 -11.700 1.799 -6.313 1.00 6.69 O ATOM 25 NE2 GLN A 6 -13.129 2.869 -7.658 1.00 6.45 N ATOM 0 H GLN A 6 -12.105 4.160 -2.425 1.00 1.99 H new ATOM 0 HA GLN A 6 -13.511 6.002 -4.213 1.00 2.85 H new ATOM 0 HB2 GLN A 6 -13.347 2.971 -3.996 1.00 3.91 H new ATOM 0 HB3 GLN A 6 -14.466 3.775 -5.079 1.00 3.91 H new ATOM 0 HG2 GLN A 6 -12.555 4.891 -6.216 1.00 4.91 H new ATOM 0 HG3 GLN A 6 -11.442 4.071 -5.139 1.00 4.91 H new ATOM 0 HE21 GLN A 6 -13.685 3.706 -7.835 1.00 6.45 H new ATOM 0 HE22 GLN A 6 -13.147 2.095 -8.322 1.00 6.45 H new ATOM 34 N LEU A 7 -14.831 4.860 -1.556 1.00 1.99 N ATOM 35 CA LEU A 7 -16.055 4.846 -0.757 1.00 1.82 C ATOM 36 C LEU A 7 -16.487 6.265 -0.396 1.00 2.14 C ATOM 37 O LEU A 7 -17.279 6.882 -1.106 1.00 2.82 O ATOM 38 CB LEU A 7 -15.883 4.013 0.517 1.00 1.60 C ATOM 39 CG LEU A 7 -15.676 2.512 0.306 1.00 1.56 C ATOM 40 CD1 LEU A 7 -15.613 1.798 1.650 1.00 1.63 C ATOM 41 CD2 LEU A 7 -16.791 1.931 -0.553 1.00 2.29 C ATOM 0 H LEU A 7 -13.973 4.693 -1.030 1.00 1.99 H new ATOM 0 HA LEU A 7 -16.833 4.385 -1.366 1.00 1.82 H new ATOM 0 HB2 LEU A 7 -15.030 4.404 1.072 1.00 1.60 H new ATOM 0 HB3 LEU A 7 -16.764 4.155 1.143 1.00 1.60 H new ATOM 0 HG LEU A 7 -14.731 2.362 -0.216 1.00 1.56 H new ATOM 0 HD11 LEU A 7 -15.465 0.730 1.488 1.00 1.63 H new ATOM 0 HD12 LEU A 7 -14.783 2.195 2.234 1.00 1.63 H new ATOM 0 HD13 LEU A 7 -16.546 1.958 2.191 1.00 1.63 H new ATOM 0 HD21 LEU A 7 -16.625 0.863 -0.691 1.00 2.29 H new ATOM 0 HD22 LEU A 7 -17.750 2.088 -0.060 1.00 2.29 H new ATOM 0 HD23 LEU A 7 -16.797 2.426 -1.524 1.00 2.29 H new ATOM 53 N SER A 8 -15.968 6.778 0.707 1.00 2.20 N ATOM 54 CA SER A 8 -16.277 8.132 1.138 1.00 2.72 C ATOM 55 C SER A 8 -15.072 8.744 1.842 1.00 2.76 C ATOM 56 O SER A 8 -14.449 9.679 1.337 1.00 3.10 O ATOM 57 CB SER A 8 -17.494 8.126 2.067 1.00 3.21 C ATOM 58 OG SER A 8 -18.608 7.505 1.445 1.00 3.77 O ATOM 0 H SER A 8 -15.328 6.276 1.323 1.00 2.20 H new ATOM 0 HA SER A 8 -16.513 8.737 0.262 1.00 2.72 H new ATOM 0 HB2 SER A 8 -17.249 7.600 2.990 1.00 3.21 H new ATOM 0 HB3 SER A 8 -17.751 9.149 2.342 1.00 3.21 H new ATOM 0 HG SER A 8 -19.372 7.512 2.059 1.00 3.77 H new ATOM 64 N GLU A 9 -14.734 8.201 3.000 1.00 2.62 N ATOM 65 CA GLU A 9 -13.568 8.656 3.735 1.00 2.82 C ATOM 66 C GLU A 9 -12.564 7.522 3.878 1.00 2.50 C ATOM 67 O GLU A 9 -11.357 7.747 3.927 1.00 2.64 O ATOM 68 CB GLU A 9 -13.970 9.195 5.110 1.00 3.14 C ATOM 69 CG GLU A 9 -14.747 8.205 5.961 1.00 3.67 C ATOM 70 CD GLU A 9 -15.103 8.770 7.318 1.00 4.14 C ATOM 71 OE1 GLU A 9 -16.172 9.396 7.445 1.00 4.39 O ATOM 72 OE2 GLU A 9 -14.314 8.589 8.273 1.00 4.59 O ATOM 0 H GLU A 9 -15.251 7.445 3.450 1.00 2.62 H new ATOM 0 HA GLU A 9 -13.102 9.468 3.177 1.00 2.82 H new ATOM 0 HB2 GLU A 9 -13.071 9.493 5.649 1.00 3.14 H new ATOM 0 HB3 GLU A 9 -14.573 10.093 4.974 1.00 3.14 H new ATOM 0 HG2 GLU A 9 -15.660 7.918 5.439 1.00 3.67 H new ATOM 0 HG3 GLU A 9 -14.156 7.299 6.091 1.00 3.67 H new ATOM 79 N THR A 10 -13.070 6.300 3.924 1.00 2.14 N ATOM 80 CA THR A 10 -12.224 5.132 4.057 1.00 1.81 C ATOM 81 C THR A 10 -12.023 4.455 2.704 1.00 1.38 C ATOM 82 O THR A 10 -12.973 4.249 1.948 1.00 1.31 O ATOM 83 CB THR A 10 -12.818 4.133 5.069 1.00 1.90 C ATOM 84 OG1 THR A 10 -14.176 3.828 4.724 1.00 2.04 O ATOM 85 CG2 THR A 10 -12.765 4.705 6.479 1.00 2.42 C ATOM 0 H THR A 10 -14.068 6.094 3.871 1.00 2.14 H new ATOM 0 HA THR A 10 -11.254 5.462 4.429 1.00 1.81 H new ATOM 0 HB THR A 10 -12.225 3.219 5.037 1.00 1.90 H new ATOM 0 HG1 THR A 10 -14.543 3.191 5.372 1.00 2.04 H new ATOM 0 HG21 THR A 10 -13.189 3.986 7.180 1.00 2.42 H new ATOM 0 HG22 THR A 10 -11.729 4.909 6.750 1.00 2.42 H new ATOM 0 HG23 THR A 10 -13.339 5.631 6.518 1.00 2.42 H new ATOM 93 N PRO A 11 -10.768 4.135 2.371 1.00 1.30 N ATOM 94 CA PRO A 11 -10.410 3.464 1.119 1.00 1.17 C ATOM 95 C PRO A 11 -10.692 1.956 1.132 1.00 0.93 C ATOM 96 O PRO A 11 -10.004 1.189 0.461 1.00 1.52 O ATOM 97 CB PRO A 11 -8.900 3.717 0.989 1.00 1.41 C ATOM 98 CG PRO A 11 -8.522 4.613 2.126 1.00 1.69 C ATOM 99 CD PRO A 11 -9.582 4.449 3.171 1.00 1.58 C ATOM 0 HA PRO A 11 -11.002 3.848 0.288 1.00 1.17 H new ATOM 0 HB2 PRO A 11 -8.344 2.780 1.032 1.00 1.41 H new ATOM 0 HB3 PRO A 11 -8.665 4.184 0.032 1.00 1.41 H new ATOM 0 HG2 PRO A 11 -7.543 4.344 2.522 1.00 1.69 H new ATOM 0 HG3 PRO A 11 -8.459 5.650 1.797 1.00 1.69 H new ATOM 0 HD2 PRO A 11 -9.341 3.649 3.871 1.00 1.58 H new ATOM 0 HD3 PRO A 11 -9.717 5.357 3.758 1.00 1.58 H new ATOM 107 N ALA A 12 -11.701 1.552 1.904 1.00 0.86 N ATOM 108 CA ALA A 12 -12.153 0.155 1.980 1.00 0.68 C ATOM 109 C ALA A 12 -11.008 -0.828 2.247 1.00 0.67 C ATOM 110 O ALA A 12 -10.562 -0.975 3.385 1.00 1.42 O ATOM 111 CB ALA A 12 -12.911 -0.230 0.713 1.00 0.91 C ATOM 0 H ALA A 12 -12.234 2.186 2.500 1.00 0.86 H new ATOM 0 HA ALA A 12 -12.826 0.087 2.834 1.00 0.68 H new ATOM 0 HB1 ALA A 12 -13.238 -1.267 0.786 1.00 0.91 H new ATOM 0 HB2 ALA A 12 -13.780 0.418 0.598 1.00 0.91 H new ATOM 0 HB3 ALA A 12 -12.257 -0.116 -0.151 1.00 0.91 H new ATOM 117 N ALA A 13 -10.522 -1.482 1.197 1.00 0.64 N ATOM 118 CA ALA A 13 -9.445 -2.457 1.326 1.00 0.53 C ATOM 119 C ALA A 13 -8.154 -1.767 1.747 1.00 0.47 C ATOM 120 O ALA A 13 -7.294 -2.357 2.399 1.00 0.58 O ATOM 121 CB ALA A 13 -9.247 -3.206 0.017 1.00 0.59 C ATOM 0 H ALA A 13 -10.859 -1.353 0.243 1.00 0.64 H new ATOM 0 HA ALA A 13 -9.719 -3.178 2.096 1.00 0.53 H new ATOM 0 HB1 ALA A 13 -8.440 -3.930 0.130 1.00 0.59 H new ATOM 0 HB2 ALA A 13 -10.167 -3.727 -0.247 1.00 0.59 H new ATOM 0 HB3 ALA A 13 -8.992 -2.499 -0.772 1.00 0.59 H new ATOM 127 N CYS A 14 -8.044 -0.499 1.385 1.00 0.43 N ATOM 128 CA CYS A 14 -6.876 0.298 1.716 1.00 0.48 C ATOM 129 C CYS A 14 -7.098 1.071 3.011 1.00 0.53 C ATOM 130 O CYS A 14 -6.239 1.839 3.442 1.00 0.62 O ATOM 131 CB CYS A 14 -6.573 1.268 0.575 1.00 0.59 C ATOM 132 SG CYS A 14 -6.280 0.450 -1.020 1.00 1.47 S ATOM 0 H CYS A 14 -8.757 0.003 0.857 1.00 0.43 H new ATOM 0 HA CYS A 14 -6.028 -0.372 1.857 1.00 0.48 H new ATOM 0 HB2 CYS A 14 -7.406 1.963 0.469 1.00 0.59 H new ATOM 0 HB3 CYS A 14 -5.696 1.860 0.836 1.00 0.59 H new ATOM 137 N SER A 15 -8.246 0.848 3.642 1.00 0.60 N ATOM 138 CA SER A 15 -8.613 1.583 4.844 1.00 0.70 C ATOM 139 C SER A 15 -7.735 1.173 6.025 1.00 0.71 C ATOM 140 O SER A 15 -7.577 1.927 6.986 1.00 0.87 O ATOM 141 CB SER A 15 -10.096 1.362 5.171 1.00 0.83 C ATOM 142 OG SER A 15 -10.525 2.214 6.218 1.00 1.36 O ATOM 0 H SER A 15 -8.938 0.163 3.339 1.00 0.60 H new ATOM 0 HA SER A 15 -8.451 2.645 4.658 1.00 0.70 H new ATOM 0 HB2 SER A 15 -10.698 1.545 4.281 1.00 0.83 H new ATOM 0 HB3 SER A 15 -10.257 0.322 5.456 1.00 0.83 H new ATOM 0 HG SER A 15 -11.343 1.853 6.619 1.00 1.36 H new ATOM 148 N SER A 16 -7.151 -0.017 5.944 1.00 0.67 N ATOM 149 CA SER A 16 -6.292 -0.518 7.006 1.00 0.83 C ATOM 150 C SER A 16 -4.838 -0.094 6.793 1.00 0.76 C ATOM 151 O SER A 16 -3.945 -0.525 7.519 1.00 0.87 O ATOM 152 CB SER A 16 -6.382 -2.044 7.076 1.00 1.00 C ATOM 153 OG SER A 16 -7.734 -2.473 7.109 1.00 1.64 O ATOM 0 H SER A 16 -7.258 -0.652 5.153 1.00 0.67 H new ATOM 0 HA SER A 16 -6.636 -0.089 7.947 1.00 0.83 H new ATOM 0 HB2 SER A 16 -5.879 -2.481 6.214 1.00 1.00 H new ATOM 0 HB3 SER A 16 -5.861 -2.402 7.964 1.00 1.00 H new ATOM 0 HG SER A 16 -7.766 -3.452 7.152 1.00 1.64 H new ATOM 159 N ASN A 17 -4.625 0.763 5.788 1.00 0.63 N ATOM 160 CA ASN A 17 -3.286 1.209 5.390 1.00 0.65 C ATOM 161 C ASN A 17 -2.371 0.021 5.105 1.00 0.59 C ATOM 162 O ASN A 17 -1.443 -0.260 5.860 1.00 0.77 O ATOM 163 CB ASN A 17 -2.660 2.125 6.448 1.00 0.88 C ATOM 164 CG ASN A 17 -3.282 3.511 6.459 1.00 0.99 C ATOM 165 OD1 ASN A 17 -2.876 4.392 5.698 1.00 1.37 O ATOM 166 ND2 ASN A 17 -4.255 3.723 7.331 1.00 1.69 N ATOM 0 H ASN A 17 -5.376 1.166 5.228 1.00 0.63 H new ATOM 0 HA ASN A 17 -3.398 1.784 4.471 1.00 0.65 H new ATOM 0 HB2 ASN A 17 -2.776 1.670 7.432 1.00 0.88 H new ATOM 0 HB3 ASN A 17 -1.590 2.212 6.261 1.00 0.88 H new ATOM 0 HD21 ASN A 17 -4.696 4.641 7.390 1.00 1.69 H new ATOM 0 HD22 ASN A 17 -4.564 2.969 7.944 1.00 1.69 H new ATOM 173 N PRO A 18 -2.603 -0.666 3.977 1.00 0.42 N ATOM 174 CA PRO A 18 -1.873 -1.886 3.617 1.00 0.44 C ATOM 175 C PRO A 18 -0.405 -1.605 3.342 1.00 0.42 C ATOM 176 O PRO A 18 0.480 -2.341 3.775 1.00 0.54 O ATOM 177 CB PRO A 18 -2.557 -2.364 2.334 1.00 0.43 C ATOM 178 CG PRO A 18 -3.813 -1.569 2.218 1.00 0.52 C ATOM 179 CD PRO A 18 -3.573 -0.287 2.944 1.00 0.36 C ATOM 0 HA PRO A 18 -1.895 -2.620 4.423 1.00 0.44 H new ATOM 0 HB2 PRO A 18 -1.915 -2.207 1.468 1.00 0.43 H new ATOM 0 HB3 PRO A 18 -2.774 -3.431 2.381 1.00 0.43 H new ATOM 0 HG2 PRO A 18 -4.059 -1.382 1.173 1.00 0.52 H new ATOM 0 HG3 PRO A 18 -4.655 -2.109 2.652 1.00 0.52 H new ATOM 0 HD2 PRO A 18 -3.177 0.483 2.282 1.00 0.36 H new ATOM 0 HD3 PRO A 18 -4.491 0.108 3.379 1.00 0.36 H new ATOM 187 N CYS A 19 -0.156 -0.517 2.636 1.00 0.33 N ATOM 188 CA CYS A 19 1.194 -0.134 2.258 1.00 0.35 C ATOM 189 C CYS A 19 1.878 0.591 3.405 1.00 0.41 C ATOM 190 O CYS A 19 3.055 0.941 3.329 1.00 0.55 O ATOM 191 CB CYS A 19 1.131 0.770 1.034 1.00 0.31 C ATOM 192 SG CYS A 19 -0.413 0.590 0.084 1.00 0.29 S ATOM 0 H CYS A 19 -0.879 0.124 2.309 1.00 0.33 H new ATOM 0 HA CYS A 19 1.771 -1.029 2.024 1.00 0.35 H new ATOM 0 HB2 CYS A 19 1.235 1.808 1.351 1.00 0.31 H new ATOM 0 HB3 CYS A 19 1.977 0.549 0.384 1.00 0.31 H new ATOM 197 N GLY A 20 1.130 0.794 4.474 1.00 0.52 N ATOM 198 CA GLY A 20 1.634 1.537 5.606 1.00 0.62 C ATOM 199 C GLY A 20 1.231 2.992 5.532 1.00 0.64 C ATOM 200 O GLY A 20 0.098 3.301 5.162 1.00 0.69 O ATOM 0 H GLY A 20 0.174 0.454 4.579 1.00 0.52 H new ATOM 0 HA2 GLY A 20 1.255 1.099 6.529 1.00 0.62 H new ATOM 0 HA3 GLY A 20 2.721 1.460 5.640 1.00 0.62 H new ATOM 204 N PRO A 21 2.144 3.916 5.846 1.00 0.67 N ATOM 205 CA PRO A 21 1.860 5.345 5.808 1.00 0.72 C ATOM 206 C PRO A 21 1.876 5.887 4.383 1.00 0.68 C ATOM 207 O PRO A 21 2.272 5.180 3.451 1.00 0.59 O ATOM 208 CB PRO A 21 2.998 5.970 6.634 1.00 0.80 C ATOM 209 CG PRO A 21 3.822 4.825 7.146 1.00 0.83 C ATOM 210 CD PRO A 21 3.527 3.657 6.252 1.00 0.70 C ATOM 0 HA PRO A 21 0.868 5.575 6.198 1.00 0.72 H new ATOM 0 HB2 PRO A 21 3.601 6.640 6.021 1.00 0.80 H new ATOM 0 HB3 PRO A 21 2.601 6.563 7.458 1.00 0.80 H new ATOM 0 HG2 PRO A 21 4.884 5.071 7.126 1.00 0.83 H new ATOM 0 HG3 PRO A 21 3.568 4.596 8.181 1.00 0.83 H new ATOM 0 HD2 PRO A 21 4.202 3.619 5.397 1.00 0.70 H new ATOM 0 HD3 PRO A 21 3.625 2.707 6.778 1.00 0.70 H new ATOM 218 N GLU A 22 1.459 7.132 4.209 1.00 0.81 N ATOM 219 CA GLU A 22 1.458 7.754 2.890 1.00 0.88 C ATOM 220 C GLU A 22 2.878 7.866 2.358 1.00 0.73 C ATOM 221 O GLU A 22 3.129 7.643 1.173 1.00 0.79 O ATOM 222 CB GLU A 22 0.826 9.142 2.942 1.00 1.14 C ATOM 223 CG GLU A 22 -0.606 9.153 3.439 1.00 1.99 C ATOM 224 CD GLU A 22 -1.200 10.541 3.404 1.00 2.51 C ATOM 225 OE1 GLU A 22 -1.011 11.298 4.381 1.00 3.42 O ATOM 226 OE2 GLU A 22 -1.839 10.892 2.389 1.00 2.49 O ATOM 0 H GLU A 22 1.118 7.731 4.961 1.00 0.81 H new ATOM 0 HA GLU A 22 0.869 7.124 2.224 1.00 0.88 H new ATOM 0 HB2 GLU A 22 1.428 9.780 3.589 1.00 1.14 H new ATOM 0 HB3 GLU A 22 0.856 9.581 1.945 1.00 1.14 H new ATOM 0 HG2 GLU A 22 -1.209 8.484 2.825 1.00 1.99 H new ATOM 0 HG3 GLU A 22 -0.640 8.768 4.458 1.00 1.99 H new ATOM 233 N ALA A 23 3.802 8.201 3.256 1.00 0.65 N ATOM 234 CA ALA A 23 5.209 8.353 2.905 1.00 0.57 C ATOM 235 C ALA A 23 5.795 7.048 2.379 1.00 0.46 C ATOM 236 O ALA A 23 6.782 7.058 1.642 1.00 0.46 O ATOM 237 CB ALA A 23 6.004 8.838 4.106 1.00 0.57 C ATOM 0 H ALA A 23 3.597 8.373 4.240 1.00 0.65 H new ATOM 0 HA ALA A 23 5.276 9.096 2.110 1.00 0.57 H new ATOM 0 HB1 ALA A 23 7.052 8.947 3.828 1.00 0.57 H new ATOM 0 HB2 ALA A 23 5.614 9.801 4.436 1.00 0.57 H new ATOM 0 HB3 ALA A 23 5.916 8.115 4.917 1.00 0.57 H new ATOM 243 N ALA A 24 5.182 5.932 2.752 1.00 0.41 N ATOM 244 CA ALA A 24 5.628 4.630 2.281 1.00 0.34 C ATOM 245 C ALA A 24 5.081 4.355 0.888 1.00 0.29 C ATOM 246 O ALA A 24 5.839 4.116 -0.054 1.00 0.29 O ATOM 247 CB ALA A 24 5.204 3.532 3.248 1.00 0.41 C ATOM 0 H ALA A 24 4.377 5.903 3.378 1.00 0.41 H new ATOM 0 HA ALA A 24 6.717 4.637 2.231 1.00 0.34 H new ATOM 0 HB1 ALA A 24 5.548 2.567 2.876 1.00 0.41 H new ATOM 0 HB2 ALA A 24 5.643 3.721 4.228 1.00 0.41 H new ATOM 0 HB3 ALA A 24 4.117 3.522 3.333 1.00 0.41 H new ATOM 253 N GLY A 25 3.766 4.411 0.759 1.00 0.34 N ATOM 254 CA GLY A 25 3.142 4.171 -0.520 1.00 0.39 C ATOM 255 C GLY A 25 1.665 4.486 -0.496 1.00 0.46 C ATOM 256 O GLY A 25 1.059 4.560 0.573 1.00 0.61 O ATOM 0 H GLY A 25 3.119 4.619 1.520 1.00 0.34 H new ATOM 0 HA2 GLY A 25 3.630 4.779 -1.282 1.00 0.39 H new ATOM 0 HA3 GLY A 25 3.286 3.129 -0.804 1.00 0.39 H new ATOM 260 N THR A 26 1.089 4.674 -1.670 1.00 0.43 N ATOM 261 CA THR A 26 -0.327 4.973 -1.785 1.00 0.52 C ATOM 262 C THR A 26 -1.081 3.717 -2.212 1.00 0.36 C ATOM 263 O THR A 26 -0.588 2.947 -3.037 1.00 0.28 O ATOM 264 CB THR A 26 -0.565 6.094 -2.811 1.00 0.69 C ATOM 265 OG1 THR A 26 0.401 7.140 -2.620 1.00 0.87 O ATOM 266 CG2 THR A 26 -1.968 6.670 -2.678 1.00 0.82 C ATOM 0 H THR A 26 1.583 4.625 -2.561 1.00 0.43 H new ATOM 0 HA THR A 26 -0.692 5.309 -0.814 1.00 0.52 H new ATOM 0 HB THR A 26 -0.459 5.669 -3.809 1.00 0.69 H new ATOM 0 HG1 THR A 26 0.247 7.851 -3.276 1.00 0.87 H new ATOM 0 HG21 THR A 26 -2.108 7.460 -3.415 1.00 0.82 H new ATOM 0 HG22 THR A 26 -2.702 5.882 -2.846 1.00 0.82 H new ATOM 0 HG23 THR A 26 -2.099 7.081 -1.677 1.00 0.82 H new ATOM 274 N CYS A 27 -2.259 3.503 -1.651 1.00 0.39 N ATOM 275 CA CYS A 27 -3.024 2.307 -1.957 1.00 0.33 C ATOM 276 C CYS A 27 -4.194 2.635 -2.874 1.00 0.29 C ATOM 277 O CYS A 27 -4.820 3.692 -2.758 1.00 0.32 O ATOM 278 CB CYS A 27 -3.525 1.645 -0.673 1.00 0.45 C ATOM 279 SG CYS A 27 -4.303 0.019 -0.938 1.00 1.42 S ATOM 0 H CYS A 27 -2.704 4.136 -0.986 1.00 0.39 H new ATOM 0 HA CYS A 27 -2.367 1.608 -2.474 1.00 0.33 H new ATOM 0 HB2 CYS A 27 -2.688 1.529 0.015 1.00 0.45 H new ATOM 0 HB3 CYS A 27 -4.244 2.307 -0.191 1.00 0.45 H new ATOM 284 N LYS A 28 -4.482 1.723 -3.784 1.00 0.35 N ATOM 285 CA LYS A 28 -5.542 1.918 -4.755 1.00 0.43 C ATOM 286 C LYS A 28 -6.431 0.686 -4.814 1.00 0.39 C ATOM 287 O LYS A 28 -5.955 -0.419 -5.075 1.00 0.39 O ATOM 288 CB LYS A 28 -4.936 2.190 -6.137 1.00 0.58 C ATOM 289 CG LYS A 28 -5.953 2.424 -7.254 1.00 0.83 C ATOM 290 CD LYS A 28 -6.569 3.820 -7.206 1.00 1.17 C ATOM 291 CE LYS A 28 -7.640 3.945 -6.131 1.00 1.52 C ATOM 292 NZ LYS A 28 -8.818 3.073 -6.404 1.00 1.92 N ATOM 0 H LYS A 28 -3.992 0.833 -3.871 1.00 0.35 H new ATOM 0 HA LYS A 28 -6.146 2.774 -4.453 1.00 0.43 H new ATOM 0 HB2 LYS A 28 -4.288 3.064 -6.067 1.00 0.58 H new ATOM 0 HB3 LYS A 28 -4.304 1.346 -6.413 1.00 0.58 H new ATOM 0 HG2 LYS A 28 -5.467 2.279 -8.219 1.00 0.83 H new ATOM 0 HG3 LYS A 28 -6.745 1.679 -7.181 1.00 0.83 H new ATOM 0 HD2 LYS A 28 -5.785 4.554 -7.021 1.00 1.17 H new ATOM 0 HD3 LYS A 28 -7.004 4.056 -8.177 1.00 1.17 H new ATOM 0 HE2 LYS A 28 -7.213 3.683 -5.163 1.00 1.52 H new ATOM 0 HE3 LYS A 28 -7.966 4.983 -6.065 1.00 1.52 H new ATOM 0 HZ1 LYS A 28 -9.388 2.978 -5.539 1.00 1.92 H new ATOM 0 HZ2 LYS A 28 -9.398 3.498 -7.156 1.00 1.92 H new ATOM 0 HZ3 LYS A 28 -8.491 2.133 -6.708 1.00 1.92 H new ATOM 306 N GLU A 29 -7.719 0.878 -4.558 1.00 0.40 N ATOM 307 CA GLU A 29 -8.683 -0.198 -4.685 1.00 0.41 C ATOM 308 C GLU A 29 -8.810 -0.592 -6.152 1.00 0.42 C ATOM 309 O GLU A 29 -9.032 0.257 -7.019 1.00 0.49 O ATOM 310 CB GLU A 29 -10.055 0.215 -4.135 1.00 0.50 C ATOM 311 CG GLU A 29 -10.004 0.885 -2.769 1.00 0.60 C ATOM 312 CD GLU A 29 -9.964 2.398 -2.862 1.00 0.85 C ATOM 313 OE1 GLU A 29 -9.169 2.936 -3.662 1.00 1.12 O ATOM 314 OE2 GLU A 29 -10.728 3.068 -2.135 1.00 1.66 O ATOM 0 H GLU A 29 -8.116 1.770 -4.262 1.00 0.40 H new ATOM 0 HA GLU A 29 -8.330 -1.048 -4.101 1.00 0.41 H new ATOM 0 HB2 GLU A 29 -10.528 0.895 -4.843 1.00 0.50 H new ATOM 0 HB3 GLU A 29 -10.689 -0.669 -4.070 1.00 0.50 H new ATOM 0 HG2 GLU A 29 -10.875 0.583 -2.188 1.00 0.60 H new ATOM 0 HG3 GLU A 29 -9.124 0.535 -2.229 1.00 0.60 H new ATOM 321 N THR A 30 -8.621 -1.869 -6.423 1.00 0.39 N ATOM 322 CA THR A 30 -8.720 -2.396 -7.773 1.00 0.45 C ATOM 323 C THR A 30 -9.998 -3.208 -7.936 1.00 0.46 C ATOM 324 O THR A 30 -10.713 -3.448 -6.960 1.00 0.46 O ATOM 325 CB THR A 30 -7.507 -3.291 -8.085 1.00 0.53 C ATOM 326 OG1 THR A 30 -7.342 -4.272 -7.047 1.00 0.52 O ATOM 327 CG2 THR A 30 -6.241 -2.454 -8.217 1.00 0.62 C ATOM 0 H THR A 30 -8.395 -2.570 -5.717 1.00 0.39 H new ATOM 0 HA THR A 30 -8.739 -1.555 -8.466 1.00 0.45 H new ATOM 0 HB THR A 30 -7.686 -3.798 -9.033 1.00 0.53 H new ATOM 0 HG1 THR A 30 -6.570 -4.839 -7.253 1.00 0.52 H new ATOM 0 HG21 THR A 30 -5.395 -3.106 -8.437 1.00 0.62 H new ATOM 0 HG22 THR A 30 -6.364 -1.733 -9.025 1.00 0.62 H new ATOM 0 HG23 THR A 30 -6.056 -1.924 -7.283 1.00 0.62 H new ATOM 335 N ASN A 31 -10.282 -3.644 -9.164 1.00 0.54 N ATOM 336 CA ASN A 31 -11.437 -4.507 -9.422 1.00 0.64 C ATOM 337 C ASN A 31 -11.104 -5.950 -9.048 1.00 0.60 C ATOM 338 O ASN A 31 -11.375 -6.893 -9.786 1.00 0.89 O ATOM 339 CB ASN A 31 -11.912 -4.413 -10.888 1.00 0.86 C ATOM 340 CG ASN A 31 -10.876 -4.850 -11.916 1.00 1.71 C ATOM 341 OD1 ASN A 31 -10.758 -6.032 -12.239 1.00 2.43 O ATOM 342 ND2 ASN A 31 -10.143 -3.898 -12.467 1.00 2.38 N ATOM 0 H ASN A 31 -9.732 -3.416 -9.992 1.00 0.54 H new ATOM 0 HA ASN A 31 -12.261 -4.160 -8.799 1.00 0.64 H new ATOM 0 HB2 ASN A 31 -12.805 -5.026 -11.007 1.00 0.86 H new ATOM 0 HB3 ASN A 31 -12.202 -3.383 -11.098 1.00 0.86 H new ATOM 0 HD21 ASN A 31 -9.455 -4.134 -13.182 1.00 2.38 H new ATOM 0 HD22 ASN A 31 -10.265 -2.928 -12.177 1.00 2.38 H new ATOM 349 N SER A 32 -10.520 -6.097 -7.875 1.00 0.60 N ATOM 350 CA SER A 32 -10.091 -7.380 -7.361 1.00 0.65 C ATOM 351 C SER A 32 -9.866 -7.244 -5.863 1.00 0.53 C ATOM 352 O SER A 32 -10.245 -8.110 -5.075 1.00 0.79 O ATOM 353 CB SER A 32 -8.808 -7.833 -8.069 1.00 0.82 C ATOM 354 OG SER A 32 -8.371 -9.100 -7.608 1.00 1.44 O ATOM 0 H SER A 32 -10.328 -5.318 -7.245 1.00 0.60 H new ATOM 0 HA SER A 32 -10.854 -8.135 -7.548 1.00 0.65 H new ATOM 0 HB2 SER A 32 -8.983 -7.878 -9.144 1.00 0.82 H new ATOM 0 HB3 SER A 32 -8.022 -7.096 -7.904 1.00 0.82 H new ATOM 0 HG SER A 32 -7.553 -9.356 -8.082 1.00 1.44 H new ATOM 360 N GLY A 33 -9.263 -6.128 -5.480 1.00 0.36 N ATOM 361 CA GLY A 33 -9.071 -5.817 -4.083 1.00 0.37 C ATOM 362 C GLY A 33 -8.372 -4.489 -3.908 1.00 0.31 C ATOM 363 O GLY A 33 -8.989 -3.433 -4.039 1.00 0.35 O ATOM 0 H GLY A 33 -8.900 -5.425 -6.124 1.00 0.36 H new ATOM 0 HA2 GLY A 33 -10.036 -5.792 -3.578 1.00 0.37 H new ATOM 0 HA3 GLY A 33 -8.484 -6.605 -3.610 1.00 0.37 H new ATOM 367 N TYR A 34 -7.077 -4.539 -3.656 1.00 0.28 N ATOM 368 CA TYR A 34 -6.293 -3.337 -3.455 1.00 0.25 C ATOM 369 C TYR A 34 -4.872 -3.565 -3.937 1.00 0.30 C ATOM 370 O TYR A 34 -4.386 -4.698 -3.939 1.00 0.38 O ATOM 371 CB TYR A 34 -6.282 -2.945 -1.973 1.00 0.24 C ATOM 372 CG TYR A 34 -5.551 -3.931 -1.085 1.00 0.27 C ATOM 373 CD1 TYR A 34 -6.160 -5.104 -0.658 1.00 0.40 C ATOM 374 CD2 TYR A 34 -4.245 -3.686 -0.678 1.00 0.34 C ATOM 375 CE1 TYR A 34 -5.490 -6.005 0.147 1.00 0.48 C ATOM 376 CE2 TYR A 34 -3.567 -4.583 0.124 1.00 0.43 C ATOM 377 CZ TYR A 34 -4.193 -5.738 0.535 1.00 0.48 C ATOM 378 OH TYR A 34 -3.518 -6.635 1.333 1.00 0.57 O ATOM 0 H TYR A 34 -6.544 -5.406 -3.586 1.00 0.28 H new ATOM 0 HA TYR A 34 -6.744 -2.526 -4.027 1.00 0.25 H new ATOM 0 HB2 TYR A 34 -5.818 -1.964 -1.870 1.00 0.24 H new ATOM 0 HB3 TYR A 34 -7.310 -2.850 -1.624 1.00 0.24 H new ATOM 0 HD1 TYR A 34 -7.175 -5.315 -0.961 1.00 0.40 H new ATOM 0 HD2 TYR A 34 -3.752 -2.779 -0.994 1.00 0.34 H new ATOM 0 HE1 TYR A 34 -5.978 -6.912 0.471 1.00 0.48 H new ATOM 0 HE2 TYR A 34 -2.551 -4.379 0.427 1.00 0.43 H new ATOM 0 HH TYR A 34 -2.616 -6.297 1.514 1.00 0.57 H new ATOM 388 N ILE A 35 -4.224 -2.503 -4.370 1.00 0.32 N ATOM 389 CA ILE A 35 -2.814 -2.563 -4.713 1.00 0.36 C ATOM 390 C ILE A 35 -2.066 -1.437 -4.025 1.00 0.29 C ATOM 391 O ILE A 35 -2.670 -0.453 -3.600 1.00 0.29 O ATOM 392 CB ILE A 35 -2.556 -2.468 -6.233 1.00 0.48 C ATOM 393 CG1 ILE A 35 -3.113 -1.154 -6.792 1.00 0.50 C ATOM 394 CG2 ILE A 35 -3.152 -3.667 -6.957 1.00 0.59 C ATOM 395 CD1 ILE A 35 -2.678 -0.866 -8.211 1.00 0.64 C ATOM 0 H ILE A 35 -4.651 -1.585 -4.494 1.00 0.32 H new ATOM 0 HA ILE A 35 -2.457 -3.535 -4.374 1.00 0.36 H new ATOM 0 HB ILE A 35 -1.479 -2.477 -6.401 1.00 0.48 H new ATOM 0 HG12 ILE A 35 -4.202 -1.186 -6.754 1.00 0.50 H new ATOM 0 HG13 ILE A 35 -2.796 -0.332 -6.150 1.00 0.50 H new ATOM 0 HG21 ILE A 35 -2.959 -3.579 -8.026 1.00 0.59 H new ATOM 0 HG22 ILE A 35 -2.697 -4.583 -6.580 1.00 0.59 H new ATOM 0 HG23 ILE A 35 -4.228 -3.698 -6.784 1.00 0.59 H new ATOM 0 HD11 ILE A 35 -3.110 0.079 -8.539 1.00 0.64 H new ATOM 0 HD12 ILE A 35 -1.591 -0.801 -8.252 1.00 0.64 H new ATOM 0 HD13 ILE A 35 -3.019 -1.668 -8.866 1.00 0.64 H new ATOM 407 N CYS A 36 -0.759 -1.574 -3.938 1.00 0.26 N ATOM 408 CA CYS A 36 0.065 -0.578 -3.285 1.00 0.23 C ATOM 409 C CYS A 36 1.102 -0.024 -4.243 1.00 0.25 C ATOM 410 O CYS A 36 1.787 -0.776 -4.937 1.00 0.29 O ATOM 411 CB CYS A 36 0.747 -1.177 -2.057 1.00 0.26 C ATOM 412 SG CYS A 36 -0.341 -1.315 -0.608 1.00 0.26 S ATOM 0 H CYS A 36 -0.243 -2.369 -4.313 1.00 0.26 H new ATOM 0 HA CYS A 36 -0.579 0.242 -2.966 1.00 0.23 H new ATOM 0 HB2 CYS A 36 1.126 -2.167 -2.310 1.00 0.26 H new ATOM 0 HB3 CYS A 36 1.609 -0.563 -1.796 1.00 0.26 H new ATOM 417 N ARG A 37 1.188 1.294 -4.292 1.00 0.26 N ATOM 418 CA ARG A 37 2.193 1.962 -5.091 1.00 0.30 C ATOM 419 C ARG A 37 3.195 2.631 -4.165 1.00 0.25 C ATOM 420 O ARG A 37 2.919 3.689 -3.595 1.00 0.28 O ATOM 421 CB ARG A 37 1.552 2.994 -6.020 1.00 0.38 C ATOM 422 CG ARG A 37 2.494 3.491 -7.107 1.00 0.83 C ATOM 423 CD ARG A 37 2.974 2.348 -7.988 1.00 1.27 C ATOM 424 NE ARG A 37 3.974 2.783 -8.961 1.00 2.34 N ATOM 425 CZ ARG A 37 4.769 1.951 -9.630 1.00 3.30 C ATOM 426 NH1 ARG A 37 4.688 0.643 -9.425 1.00 3.45 N ATOM 427 NH2 ARG A 37 5.646 2.427 -10.504 1.00 4.43 N ATOM 0 H ARG A 37 0.568 1.924 -3.783 1.00 0.26 H new ATOM 0 HA ARG A 37 2.703 1.227 -5.714 1.00 0.30 H new ATOM 0 HB2 ARG A 37 0.670 2.555 -6.486 1.00 0.38 H new ATOM 0 HB3 ARG A 37 1.211 3.843 -5.428 1.00 0.38 H new ATOM 0 HG2 ARG A 37 1.985 4.236 -7.719 1.00 0.83 H new ATOM 0 HG3 ARG A 37 3.351 3.985 -6.650 1.00 0.83 H new ATOM 0 HD2 ARG A 37 3.396 1.562 -7.362 1.00 1.27 H new ATOM 0 HD3 ARG A 37 2.123 1.914 -8.513 1.00 1.27 H new ATOM 0 HE ARG A 37 4.068 3.783 -9.138 1.00 2.34 H new ATOM 0 HH11 ARG A 37 4.015 0.273 -8.754 1.00 3.45 H new ATOM 0 HH12 ARG A 37 5.298 0.007 -9.939 1.00 3.45 H new ATOM 0 HH21 ARG A 37 5.712 3.432 -10.664 1.00 4.43 H new ATOM 0 HH22 ARG A 37 6.254 1.788 -11.016 1.00 4.43 H new ATOM 441 N CYS A 38 4.340 1.997 -4.000 1.00 0.23 N ATOM 442 CA CYS A 38 5.369 2.488 -3.099 1.00 0.20 C ATOM 443 C CYS A 38 6.065 3.705 -3.684 1.00 0.22 C ATOM 444 O CYS A 38 6.247 3.813 -4.901 1.00 0.27 O ATOM 445 CB CYS A 38 6.389 1.385 -2.819 1.00 0.22 C ATOM 446 SG CYS A 38 5.718 -0.016 -1.872 1.00 0.24 S ATOM 0 H CYS A 38 4.584 1.132 -4.483 1.00 0.23 H new ATOM 0 HA CYS A 38 4.894 2.782 -2.163 1.00 0.20 H new ATOM 0 HB2 CYS A 38 6.780 1.016 -3.767 1.00 0.22 H new ATOM 0 HB3 CYS A 38 7.230 1.811 -2.272 1.00 0.22 H new ATOM 451 N ASN A 39 6.443 4.622 -2.808 1.00 0.24 N ATOM 452 CA ASN A 39 7.154 5.825 -3.213 1.00 0.28 C ATOM 453 C ASN A 39 8.613 5.495 -3.478 1.00 0.28 C ATOM 454 O ASN A 39 9.070 4.389 -3.182 1.00 0.34 O ATOM 455 CB ASN A 39 7.046 6.899 -2.128 1.00 0.33 C ATOM 456 CG ASN A 39 5.637 7.439 -1.960 1.00 0.42 C ATOM 457 OD1 ASN A 39 4.872 7.551 -2.922 1.00 0.63 O ATOM 458 ND2 ASN A 39 5.284 7.768 -0.730 1.00 0.71 N ATOM 0 H ASN A 39 6.268 4.556 -1.805 1.00 0.24 H new ATOM 0 HA ASN A 39 6.703 6.210 -4.127 1.00 0.28 H new ATOM 0 HB2 ASN A 39 7.384 6.483 -1.179 1.00 0.33 H new ATOM 0 HB3 ASN A 39 7.717 7.722 -2.373 1.00 0.33 H new ATOM 0 HD21 ASN A 39 4.348 8.130 -0.548 1.00 0.71 H new ATOM 0 HD22 ASN A 39 5.947 7.660 0.037 1.00 0.71 H new ATOM 465 N GLN A 40 9.338 6.452 -4.033 1.00 0.41 N ATOM 466 CA GLN A 40 10.740 6.250 -4.366 1.00 0.50 C ATOM 467 C GLN A 40 11.566 6.065 -3.095 1.00 0.52 C ATOM 468 O GLN A 40 11.860 7.028 -2.381 1.00 1.12 O ATOM 469 CB GLN A 40 11.254 7.430 -5.193 1.00 0.72 C ATOM 470 CG GLN A 40 12.685 7.267 -5.673 1.00 1.36 C ATOM 471 CD GLN A 40 13.102 8.344 -6.650 1.00 2.23 C ATOM 472 OE1 GLN A 40 12.610 9.473 -6.601 1.00 2.90 O ATOM 473 NE2 GLN A 40 14.011 8.005 -7.545 1.00 2.87 N ATOM 0 H GLN A 40 8.979 7.379 -4.263 1.00 0.41 H new ATOM 0 HA GLN A 40 10.839 5.344 -4.964 1.00 0.50 H new ATOM 0 HB2 GLN A 40 10.604 7.566 -6.058 1.00 0.72 H new ATOM 0 HB3 GLN A 40 11.183 8.339 -4.595 1.00 0.72 H new ATOM 0 HG2 GLN A 40 13.356 7.283 -4.814 1.00 1.36 H new ATOM 0 HG3 GLN A 40 12.796 6.291 -6.146 1.00 1.36 H new ATOM 0 HE21 GLN A 40 14.393 7.059 -7.551 1.00 2.87 H new ATOM 0 HE22 GLN A 40 14.332 8.689 -8.231 1.00 2.87 H new ATOM 482 N GLY A 41 11.924 4.816 -2.822 1.00 0.48 N ATOM 483 CA GLY A 41 12.619 4.484 -1.594 1.00 0.42 C ATOM 484 C GLY A 41 11.939 3.343 -0.863 1.00 0.33 C ATOM 485 O GLY A 41 12.374 2.920 0.209 1.00 0.38 O ATOM 0 H GLY A 41 11.743 4.021 -3.435 1.00 0.48 H new ATOM 0 HA2 GLY A 41 13.649 4.210 -1.820 1.00 0.42 H new ATOM 0 HA3 GLY A 41 12.657 5.361 -0.947 1.00 0.42 H new ATOM 489 N TYR A 42 10.845 2.866 -1.435 1.00 0.25 N ATOM 490 CA TYR A 42 10.107 1.745 -0.880 1.00 0.21 C ATOM 491 C TYR A 42 9.848 0.712 -1.969 1.00 0.22 C ATOM 492 O TYR A 42 9.961 1.020 -3.158 1.00 0.26 O ATOM 493 CB TYR A 42 8.779 2.219 -0.284 1.00 0.19 C ATOM 494 CG TYR A 42 8.923 3.155 0.896 1.00 0.24 C ATOM 495 CD1 TYR A 42 9.173 4.508 0.705 1.00 0.34 C ATOM 496 CD2 TYR A 42 8.812 2.686 2.200 1.00 0.30 C ATOM 497 CE1 TYR A 42 9.312 5.367 1.778 1.00 0.42 C ATOM 498 CE2 TYR A 42 8.948 3.540 3.277 1.00 0.39 C ATOM 499 CZ TYR A 42 9.175 4.872 3.069 1.00 0.43 C ATOM 500 OH TYR A 42 9.340 5.732 4.132 1.00 0.54 O ATOM 0 H TYR A 42 10.446 3.244 -2.294 1.00 0.25 H new ATOM 0 HA TYR A 42 10.701 1.293 -0.086 1.00 0.21 H new ATOM 0 HB2 TYR A 42 8.204 2.721 -1.062 1.00 0.19 H new ATOM 0 HB3 TYR A 42 8.203 1.348 0.027 1.00 0.19 H new ATOM 0 HD1 TYR A 42 9.260 4.895 -0.299 1.00 0.34 H new ATOM 0 HD2 TYR A 42 8.616 1.638 2.374 1.00 0.30 H new ATOM 0 HE1 TYR A 42 9.525 6.413 1.615 1.00 0.42 H new ATOM 0 HE2 TYR A 42 8.875 3.155 4.284 1.00 0.39 H new ATOM 0 HH TYR A 42 9.213 5.243 4.971 1.00 0.54 H new ATOM 510 N ARG A 43 9.514 -0.506 -1.572 1.00 0.24 N ATOM 511 CA ARG A 43 9.222 -1.563 -2.532 1.00 0.31 C ATOM 512 C ARG A 43 8.094 -2.462 -2.021 1.00 0.24 C ATOM 513 O ARG A 43 7.793 -2.473 -0.827 1.00 0.21 O ATOM 514 CB ARG A 43 10.477 -2.393 -2.827 1.00 0.49 C ATOM 515 CG ARG A 43 11.048 -3.130 -1.627 1.00 0.57 C ATOM 516 CD ARG A 43 11.818 -4.370 -2.065 1.00 0.83 C ATOM 517 NE ARG A 43 12.856 -4.067 -3.052 1.00 1.68 N ATOM 518 CZ ARG A 43 13.841 -4.906 -3.379 1.00 2.22 C ATOM 519 NH1 ARG A 43 13.906 -6.114 -2.834 1.00 2.20 N ATOM 520 NH2 ARG A 43 14.756 -4.542 -4.260 1.00 3.05 N ATOM 0 H ARG A 43 9.438 -0.788 -0.595 1.00 0.24 H new ATOM 0 HA ARG A 43 8.895 -1.095 -3.460 1.00 0.31 H new ATOM 0 HB2 ARG A 43 10.241 -3.120 -3.604 1.00 0.49 H new ATOM 0 HB3 ARG A 43 11.245 -1.734 -3.231 1.00 0.49 H new ATOM 0 HG2 ARG A 43 11.708 -2.466 -1.068 1.00 0.57 H new ATOM 0 HG3 ARG A 43 10.240 -3.418 -0.954 1.00 0.57 H new ATOM 0 HD2 ARG A 43 12.276 -4.836 -1.193 1.00 0.83 H new ATOM 0 HD3 ARG A 43 11.122 -5.096 -2.486 1.00 0.83 H new ATOM 0 HE ARG A 43 12.824 -3.160 -3.518 1.00 1.68 H new ATOM 0 HH11 ARG A 43 13.200 -6.408 -2.159 1.00 2.20 H new ATOM 0 HH12 ARG A 43 14.662 -6.749 -3.090 1.00 2.20 H new ATOM 0 HH21 ARG A 43 14.710 -3.619 -4.691 1.00 3.05 H new ATOM 0 HH22 ARG A 43 15.508 -5.184 -4.509 1.00 3.05 H new ATOM 534 N ILE A 44 7.478 -3.210 -2.934 1.00 0.29 N ATOM 535 CA ILE A 44 6.336 -4.057 -2.601 1.00 0.27 C ATOM 536 C ILE A 44 6.784 -5.377 -1.987 1.00 0.28 C ATOM 537 O ILE A 44 7.778 -5.971 -2.411 1.00 0.33 O ATOM 538 CB ILE A 44 5.452 -4.332 -3.850 1.00 0.32 C ATOM 539 CG1 ILE A 44 4.639 -3.086 -4.207 1.00 0.33 C ATOM 540 CG2 ILE A 44 4.520 -5.520 -3.634 1.00 0.34 C ATOM 541 CD1 ILE A 44 3.795 -2.575 -3.060 1.00 0.28 C ATOM 0 H ILE A 44 7.753 -3.246 -3.916 1.00 0.29 H new ATOM 0 HA ILE A 44 5.742 -3.515 -1.866 1.00 0.27 H new ATOM 0 HB ILE A 44 6.118 -4.579 -4.677 1.00 0.32 H new ATOM 0 HG12 ILE A 44 5.319 -2.297 -4.529 1.00 0.33 H new ATOM 0 HG13 ILE A 44 3.991 -3.313 -5.053 1.00 0.33 H new ATOM 0 HG21 ILE A 44 3.920 -5.679 -4.530 1.00 0.34 H new ATOM 0 HG22 ILE A 44 5.110 -6.413 -3.430 1.00 0.34 H new ATOM 0 HG23 ILE A 44 3.863 -5.318 -2.788 1.00 0.34 H new ATOM 0 HD11 ILE A 44 3.244 -1.690 -3.380 1.00 0.28 H new ATOM 0 HD12 ILE A 44 3.092 -3.349 -2.753 1.00 0.28 H new ATOM 0 HD13 ILE A 44 4.440 -2.317 -2.220 1.00 0.28 H new ATOM 553 N SER A 45 6.050 -5.819 -0.978 1.00 0.28 N ATOM 554 CA SER A 45 6.316 -7.085 -0.330 1.00 0.33 C ATOM 555 C SER A 45 5.002 -7.698 0.140 1.00 0.32 C ATOM 556 O SER A 45 4.017 -6.991 0.348 1.00 0.31 O ATOM 557 CB SER A 45 7.270 -6.866 0.851 1.00 0.39 C ATOM 558 OG SER A 45 7.557 -8.077 1.530 1.00 0.49 O ATOM 0 H SER A 45 5.257 -5.309 -0.589 1.00 0.28 H new ATOM 0 HA SER A 45 6.789 -7.771 -1.033 1.00 0.33 H new ATOM 0 HB2 SER A 45 8.198 -6.423 0.490 1.00 0.39 H new ATOM 0 HB3 SER A 45 6.827 -6.155 1.548 1.00 0.39 H new ATOM 0 HG SER A 45 8.169 -7.898 2.274 1.00 0.49 H new ATOM 564 N LEU A 46 4.976 -9.013 0.270 1.00 0.45 N ATOM 565 CA LEU A 46 3.815 -9.700 0.814 1.00 0.48 C ATOM 566 C LEU A 46 4.034 -9.969 2.295 1.00 0.62 C ATOM 567 O LEU A 46 5.161 -10.204 2.732 1.00 0.88 O ATOM 568 CB LEU A 46 3.550 -11.015 0.067 1.00 0.66 C ATOM 569 CG LEU A 46 3.279 -10.876 -1.434 1.00 0.71 C ATOM 570 CD1 LEU A 46 2.989 -12.236 -2.047 1.00 0.95 C ATOM 571 CD2 LEU A 46 2.120 -9.924 -1.685 1.00 0.66 C ATOM 0 H LEU A 46 5.746 -9.628 0.006 1.00 0.45 H new ATOM 0 HA LEU A 46 2.940 -9.062 0.685 1.00 0.48 H new ATOM 0 HB2 LEU A 46 4.410 -11.671 0.204 1.00 0.66 H new ATOM 0 HB3 LEU A 46 2.695 -11.509 0.529 1.00 0.66 H new ATOM 0 HG LEU A 46 4.170 -10.463 -1.907 1.00 0.71 H new ATOM 0 HD11 LEU A 46 2.798 -12.121 -3.114 1.00 0.95 H new ATOM 0 HD12 LEU A 46 3.847 -12.892 -1.900 1.00 0.95 H new ATOM 0 HD13 LEU A 46 2.113 -12.672 -1.567 1.00 0.95 H new ATOM 0 HD21 LEU A 46 1.944 -9.840 -2.757 1.00 0.66 H new ATOM 0 HD22 LEU A 46 1.223 -10.307 -1.199 1.00 0.66 H new ATOM 0 HD23 LEU A 46 2.361 -8.942 -1.278 1.00 0.66 H new ATOM 583 N ASP A 47 2.944 -9.915 3.055 1.00 0.57 N ATOM 584 CA ASP A 47 2.977 -10.086 4.512 1.00 0.81 C ATOM 585 C ASP A 47 3.424 -11.488 4.910 1.00 0.98 C ATOM 586 O ASP A 47 3.750 -11.737 6.069 1.00 1.62 O ATOM 587 CB ASP A 47 1.582 -9.842 5.098 1.00 0.94 C ATOM 588 CG ASP A 47 0.649 -11.015 4.861 1.00 1.86 C ATOM 589 OD1 ASP A 47 0.525 -11.464 3.705 1.00 2.52 O ATOM 590 OD2 ASP A 47 0.025 -11.495 5.833 1.00 2.20 O ATOM 0 H ASP A 47 2.009 -9.751 2.681 1.00 0.57 H new ATOM 0 HA ASP A 47 3.694 -9.364 4.904 1.00 0.81 H new ATOM 0 HB2 ASP A 47 1.667 -9.658 6.169 1.00 0.94 H new ATOM 0 HB3 ASP A 47 1.154 -8.944 4.653 1.00 0.94 H new ATOM 595 N GLY A 48 3.410 -12.401 3.952 1.00 1.00 N ATOM 596 CA GLY A 48 3.737 -13.781 4.234 1.00 1.17 C ATOM 597 C GLY A 48 2.627 -14.709 3.800 1.00 1.17 C ATOM 598 O GLY A 48 2.872 -15.851 3.416 1.00 1.42 O ATOM 0 H GLY A 48 3.176 -12.208 2.978 1.00 1.00 H new ATOM 0 HA2 GLY A 48 4.660 -14.050 3.721 1.00 1.17 H new ATOM 0 HA3 GLY A 48 3.919 -13.903 5.302 1.00 1.17 H new ATOM 602 N THR A 49 1.398 -14.212 3.842 1.00 0.98 N ATOM 603 CA THR A 49 0.255 -15.001 3.417 1.00 1.04 C ATOM 604 C THR A 49 -0.202 -14.562 2.031 1.00 0.95 C ATOM 605 O THR A 49 -0.826 -15.328 1.294 1.00 1.19 O ATOM 606 CB THR A 49 -0.914 -14.890 4.414 1.00 1.07 C ATOM 607 OG1 THR A 49 -1.301 -13.519 4.582 1.00 0.94 O ATOM 608 CG2 THR A 49 -0.534 -15.485 5.760 1.00 1.27 C ATOM 0 H THR A 49 1.170 -13.272 4.164 1.00 0.98 H new ATOM 0 HA THR A 49 0.569 -16.044 3.382 1.00 1.04 H new ATOM 0 HB THR A 49 -1.756 -15.451 4.009 1.00 1.07 H new ATOM 0 HG1 THR A 49 -0.681 -13.077 5.199 1.00 0.94 H new ATOM 0 HG21 THR A 49 -1.375 -15.395 6.448 1.00 1.27 H new ATOM 0 HG22 THR A 49 -0.279 -16.537 5.634 1.00 1.27 H new ATOM 0 HG23 THR A 49 0.325 -14.950 6.165 1.00 1.27 H new ATOM 616 N GLY A 50 0.115 -13.319 1.691 1.00 0.79 N ATOM 617 CA GLY A 50 -0.163 -12.817 0.360 1.00 0.74 C ATOM 618 C GLY A 50 -0.861 -11.475 0.371 1.00 0.63 C ATOM 619 O GLY A 50 -1.507 -11.098 -0.605 1.00 0.70 O ATOM 0 H GLY A 50 0.561 -12.648 2.316 1.00 0.79 H new ATOM 0 HA2 GLY A 50 0.772 -12.730 -0.193 1.00 0.74 H new ATOM 0 HA3 GLY A 50 -0.782 -13.539 -0.173 1.00 0.74 H new ATOM 623 N ASN A 51 -0.746 -10.756 1.477 1.00 0.55 N ATOM 624 CA ASN A 51 -1.273 -9.404 1.563 1.00 0.50 C ATOM 625 C ASN A 51 -0.264 -8.425 0.984 1.00 0.39 C ATOM 626 O ASN A 51 0.925 -8.497 1.300 1.00 0.34 O ATOM 627 CB ASN A 51 -1.586 -9.027 3.015 1.00 0.59 C ATOM 628 CG ASN A 51 -2.801 -9.749 3.564 1.00 0.89 C ATOM 629 OD1 ASN A 51 -2.578 -10.872 4.225 1.00 1.50 O flip ATOM 630 ND2 ASN A 51 -3.930 -9.286 3.416 1.00 1.34 N flip ATOM 0 H ASN A 51 -0.292 -11.087 2.328 1.00 0.55 H new ATOM 0 HA ASN A 51 -2.200 -9.359 0.991 1.00 0.50 H new ATOM 0 HB2 ASN A 51 -0.722 -9.255 3.639 1.00 0.59 H new ATOM 0 HB3 ASN A 51 -1.750 -7.951 3.078 1.00 0.59 H new ATOM 0 HD21 ASN A 51 -4.061 -8.416 2.899 1.00 1.34 H new ATOM 0 HD22 ASN A 51 -4.736 -9.771 3.810 1.00 1.34 H new ATOM 637 N VAL A 52 -0.732 -7.521 0.138 1.00 0.39 N ATOM 638 CA VAL A 52 0.150 -6.562 -0.511 1.00 0.34 C ATOM 639 C VAL A 52 0.472 -5.416 0.435 1.00 0.30 C ATOM 640 O VAL A 52 -0.399 -4.622 0.789 1.00 0.33 O ATOM 641 CB VAL A 52 -0.474 -5.990 -1.805 1.00 0.41 C ATOM 642 CG1 VAL A 52 0.505 -5.062 -2.514 1.00 0.39 C ATOM 643 CG2 VAL A 52 -0.915 -7.115 -2.731 1.00 0.50 C ATOM 0 H VAL A 52 -1.716 -7.431 -0.115 1.00 0.39 H new ATOM 0 HA VAL A 52 1.064 -7.094 -0.776 1.00 0.34 H new ATOM 0 HB VAL A 52 -1.354 -5.408 -1.530 1.00 0.41 H new ATOM 0 HG11 VAL A 52 0.044 -4.672 -3.421 1.00 0.39 H new ATOM 0 HG12 VAL A 52 0.765 -4.234 -1.854 1.00 0.39 H new ATOM 0 HG13 VAL A 52 1.407 -5.615 -2.774 1.00 0.39 H new ATOM 0 HG21 VAL A 52 -1.351 -6.692 -3.636 1.00 0.50 H new ATOM 0 HG22 VAL A 52 -0.053 -7.727 -2.996 1.00 0.50 H new ATOM 0 HG23 VAL A 52 -1.657 -7.733 -2.225 1.00 0.50 H new ATOM 653 N THR A 53 1.720 -5.349 0.855 1.00 0.25 N ATOM 654 CA THR A 53 2.165 -4.283 1.724 1.00 0.23 C ATOM 655 C THR A 53 3.399 -3.618 1.126 1.00 0.21 C ATOM 656 O THR A 53 3.935 -4.070 0.108 1.00 0.23 O ATOM 657 CB THR A 53 2.461 -4.808 3.153 1.00 0.23 C ATOM 658 OG1 THR A 53 2.697 -3.714 4.053 1.00 1.05 O ATOM 659 CG2 THR A 53 3.662 -5.739 3.166 1.00 1.02 C ATOM 0 H THR A 53 2.444 -6.023 0.606 1.00 0.25 H new ATOM 0 HA THR A 53 1.367 -3.546 1.807 1.00 0.23 H new ATOM 0 HB THR A 53 1.585 -5.367 3.481 1.00 0.23 H new ATOM 0 HG1 THR A 53 1.845 -3.286 4.278 1.00 1.05 H new ATOM 0 HG21 THR A 53 3.841 -6.088 4.183 1.00 1.02 H new ATOM 0 HG22 THR A 53 3.467 -6.594 2.518 1.00 1.02 H new ATOM 0 HG23 THR A 53 4.541 -5.204 2.806 1.00 1.02 H new ATOM 667 N CYS A 54 3.838 -2.547 1.751 1.00 0.24 N ATOM 668 CA CYS A 54 4.948 -1.775 1.239 1.00 0.21 C ATOM 669 C CYS A 54 6.039 -1.698 2.288 1.00 0.24 C ATOM 670 O CYS A 54 5.770 -1.393 3.451 1.00 0.29 O ATOM 671 CB CYS A 54 4.463 -0.378 0.852 1.00 0.22 C ATOM 672 SG CYS A 54 5.721 0.656 0.043 1.00 0.19 S ATOM 0 H CYS A 54 3.440 -2.190 2.620 1.00 0.24 H new ATOM 0 HA CYS A 54 5.357 -2.257 0.351 1.00 0.21 H new ATOM 0 HB2 CYS A 54 3.607 -0.476 0.185 1.00 0.22 H new ATOM 0 HB3 CYS A 54 4.112 0.133 1.749 1.00 0.22 H new ATOM 677 N ILE A 55 7.263 -1.983 1.886 1.00 0.24 N ATOM 678 CA ILE A 55 8.373 -2.017 2.823 1.00 0.30 C ATOM 679 C ILE A 55 9.477 -1.069 2.391 1.00 0.28 C ATOM 680 O ILE A 55 9.751 -0.910 1.199 1.00 0.28 O ATOM 681 CB ILE A 55 8.958 -3.439 2.989 1.00 0.37 C ATOM 682 CG1 ILE A 55 9.320 -4.046 1.630 1.00 0.37 C ATOM 683 CG2 ILE A 55 7.970 -4.332 3.726 1.00 0.43 C ATOM 684 CD1 ILE A 55 10.230 -5.250 1.729 1.00 0.47 C ATOM 0 H ILE A 55 7.515 -2.194 0.920 1.00 0.24 H new ATOM 0 HA ILE A 55 7.973 -1.699 3.786 1.00 0.30 H new ATOM 0 HB ILE A 55 9.872 -3.366 3.579 1.00 0.37 H new ATOM 0 HG12 ILE A 55 8.404 -4.335 1.114 1.00 0.37 H new ATOM 0 HG13 ILE A 55 9.804 -3.284 1.018 1.00 0.37 H new ATOM 0 HG21 ILE A 55 8.394 -5.330 3.836 1.00 0.43 H new ATOM 0 HG22 ILE A 55 7.766 -3.913 4.712 1.00 0.43 H new ATOM 0 HG23 ILE A 55 7.041 -4.393 3.159 1.00 0.43 H new ATOM 0 HD11 ILE A 55 10.444 -5.627 0.729 1.00 0.47 H new ATOM 0 HD12 ILE A 55 11.162 -4.963 2.216 1.00 0.47 H new ATOM 0 HD13 ILE A 55 9.740 -6.029 2.313 1.00 0.47 H new ATOM 696 N VAL A 56 10.088 -0.425 3.371 1.00 0.37 N ATOM 697 CA VAL A 56 11.189 0.489 3.121 1.00 0.41 C ATOM 698 C VAL A 56 12.404 -0.269 2.592 1.00 0.44 C ATOM 699 O VAL A 56 12.841 -1.261 3.181 1.00 0.58 O ATOM 700 CB VAL A 56 11.561 1.287 4.397 1.00 0.57 C ATOM 701 CG1 VAL A 56 11.868 0.358 5.565 1.00 0.74 C ATOM 702 CG2 VAL A 56 12.734 2.219 4.128 1.00 0.57 C ATOM 0 H VAL A 56 9.837 -0.520 4.355 1.00 0.37 H new ATOM 0 HA VAL A 56 10.865 1.202 2.364 1.00 0.41 H new ATOM 0 HB VAL A 56 10.697 1.892 4.672 1.00 0.57 H new ATOM 0 HG11 VAL A 56 12.125 0.950 6.443 1.00 0.74 H new ATOM 0 HG12 VAL A 56 10.993 -0.254 5.783 1.00 0.74 H new ATOM 0 HG13 VAL A 56 12.706 -0.288 5.305 1.00 0.74 H new ATOM 0 HG21 VAL A 56 12.978 2.769 5.037 1.00 0.57 H new ATOM 0 HG22 VAL A 56 13.599 1.634 3.815 1.00 0.57 H new ATOM 0 HG23 VAL A 56 12.467 2.922 3.339 1.00 0.57 H new ATOM 712 N ARG A 57 12.920 0.182 1.461 1.00 0.41 N ATOM 713 CA ARG A 57 14.076 -0.442 0.854 1.00 0.52 C ATOM 714 C ARG A 57 15.168 0.604 0.678 1.00 0.70 C ATOM 715 O ARG A 57 14.873 1.703 0.217 1.00 1.66 O ATOM 716 CB ARG A 57 13.705 -1.058 -0.495 1.00 0.77 C ATOM 717 CG ARG A 57 14.764 -1.990 -1.070 1.00 1.01 C ATOM 718 CD ARG A 57 14.800 -3.340 -0.356 1.00 2.08 C ATOM 719 NE ARG A 57 15.274 -3.242 1.024 1.00 2.80 N ATOM 720 CZ ARG A 57 14.940 -4.087 2.001 1.00 3.80 C ATOM 721 NH1 ARG A 57 14.151 -5.127 1.757 1.00 4.23 N ATOM 722 NH2 ARG A 57 15.417 -3.895 3.221 1.00 4.70 N ATOM 0 H ARG A 57 12.552 0.982 0.945 1.00 0.41 H new ATOM 0 HA ARG A 57 14.438 -1.241 1.501 1.00 0.52 H new ATOM 0 HB2 ARG A 57 12.772 -1.611 -0.385 1.00 0.77 H new ATOM 0 HB3 ARG A 57 13.518 -0.256 -1.209 1.00 0.77 H new ATOM 0 HG2 ARG A 57 14.568 -2.148 -2.131 1.00 1.01 H new ATOM 0 HG3 ARG A 57 15.742 -1.515 -0.994 1.00 1.01 H new ATOM 0 HD2 ARG A 57 13.801 -3.775 -0.361 1.00 2.08 H new ATOM 0 HD3 ARG A 57 15.447 -4.021 -0.909 1.00 2.08 H new ATOM 0 HE ARG A 57 15.904 -2.474 1.256 1.00 2.80 H new ATOM 0 HH11 ARG A 57 13.794 -5.286 0.815 1.00 4.23 H new ATOM 0 HH12 ARG A 57 13.902 -5.767 2.512 1.00 4.23 H new ATOM 0 HH21 ARG A 57 16.035 -3.106 3.409 1.00 4.70 H new ATOM 0 HH22 ARG A 57 15.166 -4.536 3.973 1.00 4.70 H new ATOM 736 N GLN A 58 16.395 0.290 1.085 1.00 0.89 N ATOM 737 CA GLN A 58 17.497 1.257 1.036 1.00 1.06 C ATOM 738 C GLN A 58 17.529 1.989 -0.295 1.00 1.84 C ATOM 739 O GLN A 58 17.494 3.226 -0.345 1.00 2.61 O ATOM 740 CB GLN A 58 18.844 0.566 1.270 1.00 1.42 C ATOM 741 CG GLN A 58 20.037 1.458 0.962 1.00 1.86 C ATOM 742 CD GLN A 58 21.345 0.879 1.454 1.00 2.44 C ATOM 743 OE1 GLN A 58 22.024 0.150 0.734 1.00 3.32 O ATOM 744 NE2 GLN A 58 21.708 1.203 2.685 1.00 2.56 N ATOM 0 H GLN A 58 16.655 -0.625 1.453 1.00 0.89 H new ATOM 0 HA GLN A 58 17.325 1.982 1.832 1.00 1.06 H new ATOM 0 HB2 GLN A 58 18.902 0.239 2.308 1.00 1.42 H new ATOM 0 HB3 GLN A 58 18.898 -0.329 0.650 1.00 1.42 H new ATOM 0 HG2 GLN A 58 20.098 1.617 -0.115 1.00 1.86 H new ATOM 0 HG3 GLN A 58 19.882 2.435 1.420 1.00 1.86 H new ATOM 0 HE21 GLN A 58 21.114 1.811 3.248 1.00 2.56 H new ATOM 0 HE22 GLN A 58 22.582 0.844 3.070 1.00 2.56 H new