USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 629 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 22 THR OG1 : rot -49:sc= 0.0338 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.815 K(o=0.85,f=-5.5!) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc= 0.497 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 154:sc= -0.0167 (180deg=-0.017) USER MOD Single : A 1 MET N :NH3+ 155:sc= 1.36 (180deg=1.25) USER MOD Single : A 2 GLN : amide:sc=-0.00713 K(o=-0.0071,f=-1.1) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= 1.24 (180deg=1.15) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -63:sc= 0.545 USER MOD Single : A 20 SER OG : rot -46:sc= 0.136 USER MOD Single : A 27 LYS NZ :NH3+ 150:sc= 1.15 (180deg=1.03) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN :FLIP amide:sc=-0.000955 F(o=-0.69,f=-0.00095) USER MOD Single : A 33 LYS NZ :NH3+ 171:sc= 1.12 (180deg=1.05) USER MOD Single : A 40 GLN : amide:sc= -0.113 X(o=-0.11,f=0) USER MOD Single : A 41 GLN : amide:sc= -1.69 K(o=-1.7,f=-5.8!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.218 K(o=-0.22,f=-0.82) USER MOD Single : A 55 THR OG1 : rot -38:sc= 1.22 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 30:sc= 0.0655 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 97:sc= 0.732 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=-0.077) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.786 2.747 -5.676 1.00 9.67 N ATOM 2 CA MET A 1 -12.723 3.307 -4.308 1.00 10.38 C ATOM 3 C MET A 1 -11.342 3.823 -4.092 1.00 9.62 C ATOM 4 O MET A 1 -10.470 3.664 -4.945 1.00 9.62 O ATOM 5 CB MET A 1 -13.063 2.297 -3.199 1.00 13.77 C ATOM 6 CG MET A 1 -11.990 1.273 -2.823 1.00 16.29 C ATOM 7 SD MET A 1 -12.522 -0.002 -1.642 1.00 17.17 S ATOM 8 CE MET A 1 -10.948 -0.907 -1.622 1.00 16.11 C ATOM 0 H1 MET A 1 -13.538 2.030 -5.723 1.00 9.67 H new ATOM 0 H2 MET A 1 -12.991 3.509 -6.354 1.00 9.67 H new ATOM 0 H3 MET A 1 -11.874 2.308 -5.914 1.00 9.67 H new ATOM 0 HA MET A 1 -13.478 4.091 -4.241 1.00 10.38 H new ATOM 0 HB2 MET A 1 -13.322 2.858 -2.301 1.00 13.77 H new ATOM 0 HB3 MET A 1 -13.957 1.752 -3.503 1.00 13.77 H new ATOM 0 HG2 MET A 1 -11.644 0.782 -3.732 1.00 16.29 H new ATOM 0 HG3 MET A 1 -11.136 1.803 -2.402 1.00 16.29 H new ATOM 0 HE1 MET A 1 -10.844 -1.435 -0.674 1.00 16.11 H new ATOM 0 HE2 MET A 1 -10.931 -1.625 -2.442 1.00 16.11 H new ATOM 0 HE3 MET A 1 -10.123 -0.204 -1.738 1.00 16.11 H new ATOM 20 N GLN A 2 -11.072 4.512 -2.968 1.00 9.27 N ATOM 21 CA GLN A 2 -9.761 4.947 -2.597 1.00 9.07 C ATOM 22 C GLN A 2 -9.259 4.242 -1.384 1.00 8.72 C ATOM 23 O GLN A 2 -10.076 3.897 -0.532 1.00 8.22 O ATOM 24 CB GLN A 2 -9.654 6.465 -2.372 1.00 14.46 C ATOM 25 CG GLN A 2 -9.937 7.341 -3.593 1.00 17.01 C ATOM 26 CD GLN A 2 -10.277 8.796 -3.302 1.00 20.10 C ATOM 27 OE1 GLN A 2 -9.491 9.512 -2.683 1.00 21.89 O ATOM 28 NE2 GLN A 2 -11.486 9.211 -3.764 1.00 19.49 N ATOM 0 H GLN A 2 -11.791 4.775 -2.294 1.00 9.27 H new ATOM 0 HA GLN A 2 -9.137 4.691 -3.454 1.00 9.07 H new ATOM 0 HB2 GLN A 2 -10.347 6.745 -1.579 1.00 14.46 H new ATOM 0 HB3 GLN A 2 -8.650 6.690 -2.012 1.00 14.46 H new ATOM 0 HG2 GLN A 2 -9.064 7.315 -4.245 1.00 17.01 H new ATOM 0 HG3 GLN A 2 -10.763 6.899 -4.150 1.00 17.01 H new ATOM 0 HE21 GLN A 2 -12.088 8.562 -4.271 1.00 19.49 H new ATOM 0 HE22 GLN A 2 -11.791 10.171 -3.604 1.00 19.49 H new ATOM 37 N ILE A 3 -7.946 3.982 -1.247 1.00 5.87 N ATOM 38 CA ILE A 3 -7.302 3.615 -0.025 1.00 5.07 C ATOM 39 C ILE A 3 -6.153 4.552 0.127 1.00 4.01 C ATOM 40 O ILE A 3 -5.802 5.347 -0.743 1.00 4.61 O ATOM 41 CB ILE A 3 -6.854 2.184 0.010 1.00 6.55 C ATOM 42 CG1 ILE A 3 -5.882 1.893 -1.146 1.00 4.72 C ATOM 43 CG2 ILE A 3 -8.099 1.284 -0.062 1.00 5.58 C ATOM 44 CD1 ILE A 3 -5.348 0.462 -1.124 1.00 10.83 C ATOM 0 H ILE A 3 -7.299 4.031 -2.034 1.00 5.87 H new ATOM 0 HA ILE A 3 -8.005 3.693 0.804 1.00 5.07 H new ATOM 0 HB ILE A 3 -6.317 1.981 0.937 1.00 6.55 H new ATOM 0 HG12 ILE A 3 -6.388 2.072 -2.094 1.00 4.72 H new ATOM 0 HG13 ILE A 3 -5.045 2.589 -1.095 1.00 4.72 H new ATOM 0 HG21 ILE A 3 -7.794 0.238 -0.038 1.00 5.58 H new ATOM 0 HG22 ILE A 3 -8.748 1.492 0.788 1.00 5.58 H new ATOM 0 HG23 ILE A 3 -8.639 1.483 -0.988 1.00 5.58 H new ATOM 0 HD11 ILE A 3 -4.667 0.315 -1.963 1.00 10.83 H new ATOM 0 HD12 ILE A 3 -4.815 0.287 -0.189 1.00 10.83 H new ATOM 0 HD13 ILE A 3 -6.180 -0.238 -1.204 1.00 10.83 H new ATOM 56 N PHE A 4 -5.473 4.563 1.287 1.00 4.55 N ATOM 57 CA PHE A 4 -4.423 5.500 1.540 1.00 4.68 C ATOM 58 C PHE A 4 -3.254 4.743 2.070 1.00 5.30 C ATOM 59 O PHE A 4 -3.372 3.973 3.022 1.00 5.58 O ATOM 60 CB PHE A 4 -4.784 6.513 2.641 1.00 4.83 C ATOM 61 CG PHE A 4 -6.051 7.227 2.315 1.00 7.97 C ATOM 62 CD1 PHE A 4 -6.036 7.985 1.169 1.00 8.34 C ATOM 63 CD2 PHE A 4 -7.100 7.251 3.203 1.00 6.69 C ATOM 64 CE1 PHE A 4 -7.224 8.581 0.815 1.00 10.61 C ATOM 65 CE2 PHE A 4 -8.219 8.000 2.925 1.00 9.10 C ATOM 66 CZ PHE A 4 -8.296 8.571 1.677 1.00 8.90 C ATOM 0 H PHE A 4 -5.652 3.917 2.056 1.00 4.55 H new ATOM 0 HA PHE A 4 -4.230 6.028 0.606 1.00 4.68 H new ATOM 0 HB2 PHE A 4 -4.889 5.997 3.595 1.00 4.83 H new ATOM 0 HB3 PHE A 4 -3.975 7.234 2.756 1.00 4.83 H new ATOM 0 HD1 PHE A 4 -5.140 8.106 0.578 1.00 8.34 H new ATOM 0 HD2 PHE A 4 -7.045 6.682 4.119 1.00 6.69 H new ATOM 0 HE1 PHE A 4 -7.316 9.061 -0.148 1.00 10.61 H new ATOM 0 HE2 PHE A 4 -9.003 8.134 3.655 1.00 9.10 H new ATOM 0 HZ PHE A 4 -9.225 9.025 1.364 1.00 8.90 H new ATOM 76 N VAL A 5 -2.053 4.868 1.478 1.00 4.44 N ATOM 77 CA VAL A 5 -0.888 4.353 2.128 1.00 3.87 C ATOM 78 C VAL A 5 -0.178 5.446 2.850 1.00 4.93 C ATOM 79 O VAL A 5 0.191 6.458 2.257 1.00 6.84 O ATOM 80 CB VAL A 5 0.039 3.685 1.156 1.00 2.99 C ATOM 81 CG1 VAL A 5 1.466 3.388 1.647 1.00 5.28 C ATOM 82 CG2 VAL A 5 -0.658 2.408 0.657 1.00 9.13 C ATOM 0 H VAL A 5 -1.889 5.313 0.575 1.00 4.44 H new ATOM 0 HA VAL A 5 -1.213 3.600 2.846 1.00 3.87 H new ATOM 0 HB VAL A 5 0.217 4.404 0.356 1.00 2.99 H new ATOM 0 HG11 VAL A 5 2.032 2.905 0.850 1.00 5.28 H new ATOM 0 HG12 VAL A 5 1.956 4.321 1.927 1.00 5.28 H new ATOM 0 HG13 VAL A 5 1.423 2.727 2.513 1.00 5.28 H new ATOM 0 HG21 VAL A 5 -0.011 1.895 -0.054 1.00 9.13 H new ATOM 0 HG22 VAL A 5 -0.862 1.751 1.502 1.00 9.13 H new ATOM 0 HG23 VAL A 5 -1.596 2.673 0.169 1.00 9.13 H new ATOM 92 N LYS A 6 -0.070 5.293 4.182 1.00 6.04 N ATOM 93 CA LYS A 6 0.508 6.277 5.043 1.00 6.12 C ATOM 94 C LYS A 6 1.856 5.721 5.349 1.00 6.57 C ATOM 95 O LYS A 6 1.993 4.513 5.537 1.00 5.76 O ATOM 96 CB LYS A 6 -0.186 6.488 6.399 1.00 7.45 C ATOM 97 CG LYS A 6 0.121 7.858 7.008 1.00 11.12 C ATOM 98 CD LYS A 6 -1.018 8.291 7.934 1.00 14.54 C ATOM 99 CE LYS A 6 -1.250 7.543 9.248 1.00 18.84 C ATOM 100 NZ LYS A 6 -2.395 8.202 9.916 1.00 20.55 N ATOM 0 H LYS A 6 -0.394 4.460 4.674 1.00 6.04 H new ATOM 0 HA LYS A 6 0.457 7.241 4.537 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.264 6.384 6.272 1.00 7.45 H new ATOM 0 HB3 LYS A 6 0.130 5.707 7.091 1.00 7.45 H new ATOM 0 HG2 LYS A 6 1.057 7.815 7.566 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.256 8.595 6.216 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.857 9.340 8.180 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.943 8.237 7.360 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -1.464 6.491 9.062 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -0.361 7.581 9.877 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -2.591 7.725 10.819 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -2.165 9.200 10.094 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -3.234 8.144 9.304 1.00 20.55 H new ATOM 114 N THR A 7 2.912 6.555 5.337 1.00 7.41 N ATOM 115 CA THR A 7 4.261 6.083 5.375 1.00 7.48 C ATOM 116 C THR A 7 4.821 6.127 6.755 1.00 8.75 C ATOM 117 O THR A 7 4.120 6.532 7.681 1.00 8.58 O ATOM 118 CB THR A 7 5.189 6.785 4.428 1.00 9.61 C ATOM 119 OG1 THR A 7 5.410 8.155 4.728 1.00 11.78 O ATOM 120 CG2 THR A 7 4.511 6.821 3.048 1.00 9.17 C ATOM 0 H THR A 7 2.828 7.571 5.300 1.00 7.41 H new ATOM 0 HA THR A 7 4.197 5.048 5.039 1.00 7.48 H new ATOM 0 HB THR A 7 6.132 6.242 4.485 1.00 9.61 H new ATOM 0 HG1 THR A 7 6.025 8.539 4.068 1.00 11.78 H new ATOM 0 HG21 THR A 7 5.163 7.327 2.335 1.00 9.17 H new ATOM 0 HG22 THR A 7 4.323 5.802 2.708 1.00 9.17 H new ATOM 0 HG23 THR A 7 3.566 7.359 3.121 1.00 9.17 H new ATOM 128 N LEU A 8 6.075 5.726 7.031 1.00 9.84 N ATOM 129 CA LEU A 8 6.736 5.775 8.298 1.00 14.15 C ATOM 130 C LEU A 8 7.023 7.159 8.771 1.00 17.37 C ATOM 131 O LEU A 8 6.804 7.392 9.959 1.00 17.01 O ATOM 132 CB LEU A 8 8.082 5.032 8.335 1.00 16.63 C ATOM 133 CG LEU A 8 8.875 5.066 9.652 1.00 18.88 C ATOM 134 CD1 LEU A 8 8.097 4.448 10.826 1.00 18.59 C ATOM 135 CD2 LEU A 8 10.223 4.327 9.600 1.00 19.31 C ATOM 0 H LEU A 8 6.675 5.335 6.305 1.00 9.84 H new ATOM 0 HA LEU A 8 6.013 5.284 8.949 1.00 14.15 H new ATOM 0 HB2 LEU A 8 7.897 3.988 8.080 1.00 16.63 H new ATOM 0 HB3 LEU A 8 8.716 5.444 7.550 1.00 16.63 H new ATOM 0 HG LEU A 8 9.046 6.132 9.802 1.00 18.88 H new ATOM 0 HD11 LEU A 8 8.703 4.498 11.731 1.00 18.59 H new ATOM 0 HD12 LEU A 8 7.170 5.001 10.979 1.00 18.59 H new ATOM 0 HD13 LEU A 8 7.866 3.407 10.601 1.00 18.59 H new ATOM 0 HD21 LEU A 8 10.716 4.401 10.569 1.00 19.31 H new ATOM 0 HD22 LEU A 8 10.054 3.278 9.358 1.00 19.31 H new ATOM 0 HD23 LEU A 8 10.856 4.778 8.836 1.00 19.31 H new ATOM 147 N THR A 9 7.318 8.113 7.871 1.00 18.33 N ATOM 148 CA THR A 9 7.505 9.480 8.247 1.00 19.24 C ATOM 149 C THR A 9 6.138 10.023 8.480 1.00 19.48 C ATOM 150 O THR A 9 6.059 10.797 9.433 1.00 23.14 O ATOM 151 CB THR A 9 8.208 10.333 7.233 1.00 18.97 C ATOM 152 OG1 THR A 9 7.641 10.335 5.931 1.00 20.24 O ATOM 153 CG2 THR A 9 9.657 9.867 7.008 1.00 19.70 C ATOM 0 H THR A 9 7.428 7.935 6.873 1.00 18.33 H new ATOM 0 HA THR A 9 8.154 9.505 9.122 1.00 19.24 H new ATOM 0 HB THR A 9 8.124 11.326 7.675 1.00 18.97 H new ATOM 0 HG1 THR A 9 8.167 10.919 5.346 1.00 20.24 H new ATOM 0 HG21 THR A 9 10.135 10.508 6.267 1.00 19.70 H new ATOM 0 HG22 THR A 9 10.208 9.925 7.947 1.00 19.70 H new ATOM 0 HG23 THR A 9 9.657 8.837 6.650 1.00 19.70 H new ATOM 161 N GLY A 10 5.095 9.562 7.767 1.00 19.43 N ATOM 162 CA GLY A 10 3.820 10.209 7.736 1.00 18.74 C ATOM 163 C GLY A 10 3.473 10.961 6.497 1.00 17.62 C ATOM 164 O GLY A 10 2.819 12.003 6.483 1.00 19.74 O ATOM 0 H GLY A 10 5.139 8.717 7.197 1.00 19.43 H new ATOM 0 HA2 GLY A 10 3.052 9.453 7.899 1.00 18.74 H new ATOM 0 HA3 GLY A 10 3.770 10.901 8.577 1.00 18.74 H new ATOM 168 N LYS A 11 3.952 10.589 5.297 1.00 13.56 N ATOM 169 CA LYS A 11 3.378 10.993 4.051 1.00 11.91 C ATOM 170 C LYS A 11 2.271 10.046 3.739 1.00 10.18 C ATOM 171 O LYS A 11 2.355 8.852 4.019 1.00 9.10 O ATOM 172 CB LYS A 11 4.416 10.963 2.917 1.00 13.43 C ATOM 173 CG LYS A 11 4.047 11.621 1.586 1.00 16.69 C ATOM 174 CD LYS A 11 5.264 11.841 0.685 1.00 17.92 C ATOM 175 CE LYS A 11 5.107 12.675 -0.589 1.00 20.81 C ATOM 176 NZ LYS A 11 4.198 11.978 -1.526 1.00 21.93 N ATOM 0 H LYS A 11 4.768 9.986 5.190 1.00 13.56 H new ATOM 0 HA LYS A 11 3.014 12.017 4.134 1.00 11.91 H new ATOM 0 HB2 LYS A 11 5.325 11.440 3.284 1.00 13.43 H new ATOM 0 HB3 LYS A 11 4.661 9.920 2.717 1.00 13.43 H new ATOM 0 HG2 LYS A 11 3.321 10.997 1.065 1.00 16.69 H new ATOM 0 HG3 LYS A 11 3.564 12.579 1.779 1.00 16.69 H new ATOM 0 HD2 LYS A 11 6.040 12.309 1.290 1.00 17.92 H new ATOM 0 HD3 LYS A 11 5.637 10.860 0.391 1.00 17.92 H new ATOM 0 HE2 LYS A 11 4.709 13.660 -0.345 1.00 20.81 H new ATOM 0 HE3 LYS A 11 6.079 12.831 -1.057 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 4.347 12.341 -2.489 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 4.396 10.957 -1.507 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 3.212 12.145 -1.242 1.00 21.93 H new ATOM 190 N THR A 12 1.139 10.565 3.229 1.00 9.63 N ATOM 191 CA THR A 12 -0.047 9.893 2.799 1.00 9.85 C ATOM 192 C THR A 12 -0.177 9.940 1.316 1.00 11.66 C ATOM 193 O THR A 12 -0.308 11.008 0.720 1.00 12.33 O ATOM 194 CB THR A 12 -1.281 10.438 3.455 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.157 10.634 4.856 1.00 10.91 O ATOM 196 CG2 THR A 12 -2.535 9.580 3.213 1.00 9.63 C ATOM 0 H THR A 12 1.049 11.574 3.106 1.00 9.63 H new ATOM 0 HA THR A 12 0.049 8.852 3.109 1.00 9.85 H new ATOM 0 HB THR A 12 -1.398 11.407 2.970 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.997 10.991 5.212 1.00 10.91 H new ATOM 0 HG21 THR A 12 -3.389 10.034 3.716 1.00 9.63 H new ATOM 0 HG22 THR A 12 -2.734 9.520 2.143 1.00 9.63 H new ATOM 0 HG23 THR A 12 -2.372 8.577 3.608 1.00 9.63 H new ATOM 204 N ILE A 13 -0.401 8.761 0.707 1.00 10.42 N ATOM 205 CA ILE A 13 -0.457 8.531 -0.703 1.00 11.84 C ATOM 206 C ILE A 13 -1.792 7.970 -1.055 1.00 10.55 C ATOM 207 O ILE A 13 -2.110 6.821 -0.751 1.00 11.92 O ATOM 208 CB ILE A 13 0.714 7.748 -1.218 1.00 14.86 C ATOM 209 CG1 ILE A 13 2.070 8.422 -0.948 1.00 14.87 C ATOM 210 CG2 ILE A 13 0.618 7.491 -2.731 1.00 17.08 C ATOM 211 CD1 ILE A 13 2.794 7.864 0.277 1.00 16.46 C ATOM 0 H ILE A 13 -0.554 7.906 1.242 1.00 10.42 H new ATOM 0 HA ILE A 13 -0.359 9.482 -1.227 1.00 11.84 H new ATOM 0 HB ILE A 13 0.669 6.809 -0.667 1.00 14.86 H new ATOM 0 HG12 ILE A 13 2.708 8.301 -1.824 1.00 14.87 H new ATOM 0 HG13 ILE A 13 1.914 9.492 -0.812 1.00 14.87 H new ATOM 0 HG21 ILE A 13 1.487 6.921 -3.059 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.289 6.926 -2.947 1.00 17.08 H new ATOM 0 HG23 ILE A 13 0.588 8.443 -3.261 1.00 17.08 H new ATOM 0 HD11 ILE A 13 3.743 8.385 0.408 1.00 16.46 H new ATOM 0 HD12 ILE A 13 2.175 8.009 1.163 1.00 16.46 H new ATOM 0 HD13 ILE A 13 2.981 6.800 0.136 1.00 16.46 H new ATOM 223 N THR A 14 -2.621 8.688 -1.833 1.00 9.39 N ATOM 224 CA THR A 14 -3.884 8.221 -2.314 1.00 9.63 C ATOM 225 C THR A 14 -3.777 7.322 -3.498 1.00 11.20 C ATOM 226 O THR A 14 -3.154 7.708 -4.486 1.00 11.63 O ATOM 227 CB THR A 14 -4.885 9.303 -2.594 1.00 10.38 C ATOM 228 OG1 THR A 14 -5.120 10.019 -1.391 1.00 16.30 O ATOM 229 CG2 THR A 14 -6.232 8.650 -2.945 1.00 11.66 C ATOM 0 H THR A 14 -2.401 9.636 -2.140 1.00 9.39 H new ATOM 0 HA THR A 14 -4.260 7.640 -1.472 1.00 9.63 H new ATOM 0 HB THR A 14 -4.513 9.941 -3.395 1.00 10.38 H new ATOM 0 HG1 THR A 14 -5.518 9.419 -0.726 1.00 16.30 H new ATOM 0 HG21 THR A 14 -6.970 9.426 -3.151 1.00 11.66 H new ATOM 0 HG22 THR A 14 -6.112 8.020 -3.826 1.00 11.66 H new ATOM 0 HG23 THR A 14 -6.570 8.041 -2.107 1.00 11.66 H new ATOM 237 N LEU A 15 -4.332 6.098 -3.459 1.00 8.29 N ATOM 238 CA LEU A 15 -4.164 5.121 -4.490 1.00 9.03 C ATOM 239 C LEU A 15 -5.533 4.665 -4.862 1.00 8.59 C ATOM 240 O LEU A 15 -6.331 4.347 -3.982 1.00 7.79 O ATOM 241 CB LEU A 15 -3.383 3.930 -3.912 1.00 11.08 C ATOM 242 CG LEU A 15 -1.941 4.351 -3.583 1.00 15.79 C ATOM 243 CD1 LEU A 15 -1.162 3.175 -2.969 1.00 15.27 C ATOM 244 CD2 LEU A 15 -1.283 4.866 -4.875 1.00 15.88 C ATOM 0 H LEU A 15 -4.916 5.778 -2.686 1.00 8.29 H new ATOM 0 HA LEU A 15 -3.628 5.524 -5.349 1.00 9.03 H new ATOM 0 HB2 LEU A 15 -3.877 3.564 -3.012 1.00 11.08 H new ATOM 0 HB3 LEU A 15 -3.375 3.108 -4.628 1.00 11.08 H new ATOM 0 HG LEU A 15 -1.937 5.149 -2.841 1.00 15.79 H new ATOM 0 HD11 LEU A 15 -0.144 3.492 -2.743 1.00 15.27 H new ATOM 0 HD12 LEU A 15 -1.654 2.852 -2.051 1.00 15.27 H new ATOM 0 HD13 LEU A 15 -1.135 2.347 -3.677 1.00 15.27 H new ATOM 0 HD21 LEU A 15 -0.258 5.171 -4.665 1.00 15.88 H new ATOM 0 HD22 LEU A 15 -1.280 4.073 -5.623 1.00 15.88 H new ATOM 0 HD23 LEU A 15 -1.845 5.720 -5.254 1.00 15.88 H new ATOM 256 N GLU A 16 -5.875 4.559 -6.159 1.00 11.04 N ATOM 257 CA GLU A 16 -7.193 4.259 -6.625 1.00 11.50 C ATOM 258 C GLU A 16 -7.430 2.857 -7.069 1.00 10.13 C ATOM 259 O GLU A 16 -6.922 2.368 -8.077 1.00 9.83 O ATOM 260 CB GLU A 16 -7.726 5.167 -7.747 1.00 17.22 C ATOM 261 CG GLU A 16 -7.651 6.662 -7.429 1.00 23.33 C ATOM 262 CD GLU A 16 -8.649 7.574 -8.128 1.00 26.99 C ATOM 263 OE1 GLU A 16 -8.626 7.555 -9.388 1.00 28.90 O ATOM 264 OE2 GLU A 16 -9.100 8.523 -7.433 1.00 28.86 O ATOM 0 H GLU A 16 -5.203 4.688 -6.915 1.00 11.04 H new ATOM 0 HA GLU A 16 -7.741 4.445 -5.701 1.00 11.50 H new ATOM 0 HB2 GLU A 16 -7.160 4.971 -8.658 1.00 17.22 H new ATOM 0 HB3 GLU A 16 -8.763 4.902 -7.953 1.00 17.22 H new ATOM 0 HG2 GLU A 16 -7.777 6.785 -6.353 1.00 23.33 H new ATOM 0 HG3 GLU A 16 -6.647 7.009 -7.674 1.00 23.33 H new ATOM 271 N VAL A 17 -8.255 2.126 -6.299 1.00 8.99 N ATOM 272 CA VAL A 17 -8.377 0.703 -6.378 1.00 8.85 C ATOM 273 C VAL A 17 -9.796 0.261 -6.284 1.00 8.04 C ATOM 274 O VAL A 17 -10.639 1.102 -5.974 1.00 8.99 O ATOM 275 CB VAL A 17 -7.561 0.061 -5.296 1.00 9.78 C ATOM 276 CG1 VAL A 17 -6.052 0.310 -5.465 1.00 12.05 C ATOM 277 CG2 VAL A 17 -8.165 0.395 -3.921 1.00 10.54 C ATOM 0 H VAL A 17 -8.862 2.543 -5.593 1.00 8.99 H new ATOM 0 HA VAL A 17 -8.002 0.390 -7.352 1.00 8.85 H new ATOM 0 HB VAL A 17 -7.620 -1.024 -5.380 1.00 9.78 H new ATOM 0 HG11 VAL A 17 -5.510 -0.177 -4.655 1.00 12.05 H new ATOM 0 HG12 VAL A 17 -5.721 -0.098 -6.420 1.00 12.05 H new ATOM 0 HG13 VAL A 17 -5.855 1.382 -5.440 1.00 12.05 H new ATOM 0 HG21 VAL A 17 -7.569 -0.074 -3.138 1.00 10.54 H new ATOM 0 HG22 VAL A 17 -8.168 1.476 -3.777 1.00 10.54 H new ATOM 0 HG23 VAL A 17 -9.187 0.020 -3.872 1.00 10.54 H new ATOM 287 N GLU A 18 -10.087 -1.029 -6.533 1.00 7.29 N ATOM 288 CA GLU A 18 -11.397 -1.592 -6.426 1.00 7.08 C ATOM 289 C GLU A 18 -11.333 -2.694 -5.425 1.00 6.45 C ATOM 290 O GLU A 18 -10.187 -3.006 -5.106 1.00 5.28 O ATOM 291 CB GLU A 18 -11.775 -2.140 -7.812 1.00 10.28 C ATOM 292 CG GLU A 18 -11.923 -1.047 -8.872 1.00 12.65 C ATOM 293 CD GLU A 18 -13.126 -0.189 -8.510 1.00 14.15 C ATOM 294 OE1 GLU A 18 -14.312 -0.606 -8.430 1.00 18.17 O ATOM 295 OE2 GLU A 18 -12.940 1.042 -8.314 1.00 14.33 O ATOM 0 H GLU A 18 -9.381 -1.707 -6.820 1.00 7.29 H new ATOM 0 HA GLU A 18 -12.140 -0.860 -6.109 1.00 7.08 H new ATOM 0 HB2 GLU A 18 -11.013 -2.850 -8.135 1.00 10.28 H new ATOM 0 HB3 GLU A 18 -12.712 -2.691 -7.734 1.00 10.28 H new ATOM 0 HG2 GLU A 18 -11.021 -0.437 -8.916 1.00 12.65 H new ATOM 0 HG3 GLU A 18 -12.056 -1.491 -9.859 1.00 12.65 H new ATOM 302 N PRO A 19 -12.368 -3.212 -4.834 1.00 7.24 N ATOM 303 CA PRO A 19 -12.261 -4.366 -3.990 1.00 7.07 C ATOM 304 C PRO A 19 -11.584 -5.611 -4.449 1.00 6.65 C ATOM 305 O PRO A 19 -11.292 -6.416 -3.566 1.00 6.37 O ATOM 306 CB PRO A 19 -13.650 -4.622 -3.409 1.00 7.61 C ATOM 307 CG PRO A 19 -14.267 -3.216 -3.490 1.00 8.16 C ATOM 308 CD PRO A 19 -13.702 -2.631 -4.794 1.00 7.49 C ATOM 0 HA PRO A 19 -11.507 -4.084 -3.255 1.00 7.07 H new ATOM 0 HB2 PRO A 19 -14.212 -5.353 -3.991 1.00 7.61 H new ATOM 0 HB3 PRO A 19 -13.606 -4.995 -2.386 1.00 7.61 H new ATOM 0 HG2 PRO A 19 -15.356 -3.260 -3.512 1.00 8.16 H new ATOM 0 HG3 PRO A 19 -13.990 -2.609 -2.628 1.00 8.16 H new ATOM 0 HD2 PRO A 19 -14.298 -2.917 -5.661 1.00 7.49 H new ATOM 0 HD3 PRO A 19 -13.672 -1.542 -4.773 1.00 7.49 H new ATOM 316 N SER A 20 -11.457 -5.826 -5.771 1.00 6.80 N ATOM 317 CA SER A 20 -10.988 -7.029 -6.386 1.00 6.28 C ATOM 318 C SER A 20 -9.616 -6.909 -6.954 1.00 8.45 C ATOM 319 O SER A 20 -9.108 -7.884 -7.506 1.00 7.26 O ATOM 320 CB SER A 20 -11.972 -7.477 -7.479 1.00 8.57 C ATOM 321 OG SER A 20 -11.858 -8.876 -7.694 1.00 11.13 O ATOM 0 H SER A 20 -11.699 -5.110 -6.456 1.00 6.80 H new ATOM 0 HA SER A 20 -10.932 -7.780 -5.598 1.00 6.28 H new ATOM 0 HB2 SER A 20 -12.992 -7.228 -7.185 1.00 8.57 H new ATOM 0 HB3 SER A 20 -11.767 -6.941 -8.406 1.00 8.57 H new ATOM 0 HG SER A 20 -10.911 -9.122 -7.754 1.00 11.13 H new ATOM 327 N ASP A 21 -8.953 -5.754 -6.762 1.00 7.50 N ATOM 328 CA ASP A 21 -7.528 -5.695 -6.873 1.00 7.70 C ATOM 329 C ASP A 21 -6.796 -6.273 -5.711 1.00 7.08 C ATOM 330 O ASP A 21 -7.301 -6.363 -4.593 1.00 8.11 O ATOM 331 CB ASP A 21 -7.074 -4.225 -6.870 1.00 11.00 C ATOM 332 CG ASP A 21 -7.575 -3.591 -8.160 1.00 15.32 C ATOM 333 OD1 ASP A 21 -7.476 -4.112 -9.303 1.00 18.03 O ATOM 334 OD2 ASP A 21 -8.029 -2.427 -7.995 1.00 14.36 O ATOM 0 H ASP A 21 -9.400 -4.867 -6.531 1.00 7.50 H new ATOM 0 HA ASP A 21 -7.306 -6.252 -7.783 1.00 7.70 H new ATOM 0 HB2 ASP A 21 -7.477 -3.701 -6.003 1.00 11.00 H new ATOM 0 HB3 ASP A 21 -5.988 -4.159 -6.806 1.00 11.00 H new ATOM 339 N THR A 22 -5.509 -6.577 -5.956 1.00 5.37 N ATOM 340 CA THR A 22 -4.684 -7.190 -4.962 1.00 6.01 C ATOM 341 C THR A 22 -3.719 -6.253 -4.320 1.00 8.01 C ATOM 342 O THR A 22 -3.633 -5.095 -4.726 1.00 8.11 O ATOM 343 CB THR A 22 -3.779 -8.262 -5.493 1.00 8.92 C ATOM 344 OG1 THR A 22 -2.717 -7.888 -6.358 1.00 10.22 O ATOM 345 CG2 THR A 22 -4.559 -9.344 -6.258 1.00 9.65 C ATOM 0 H THR A 22 -5.039 -6.398 -6.844 1.00 5.37 H new ATOM 0 HA THR A 22 -5.436 -7.573 -4.272 1.00 6.01 H new ATOM 0 HB THR A 22 -3.330 -8.602 -4.560 1.00 8.92 H new ATOM 0 HG1 THR A 22 -3.060 -7.299 -7.062 1.00 10.22 H new ATOM 0 HG21 THR A 22 -3.866 -10.101 -6.626 1.00 9.65 H new ATOM 0 HG22 THR A 22 -5.284 -9.810 -5.591 1.00 9.65 H new ATOM 0 HG23 THR A 22 -5.080 -8.890 -7.101 1.00 9.65 H new ATOM 353 N ILE A 23 -2.935 -6.651 -3.302 1.00 8.32 N ATOM 354 CA ILE A 23 -2.022 -5.763 -2.651 1.00 9.92 C ATOM 355 C ILE A 23 -0.874 -5.471 -3.555 1.00 10.01 C ATOM 356 O ILE A 23 -0.375 -4.348 -3.597 1.00 8.71 O ATOM 357 CB ILE A 23 -1.682 -6.314 -1.298 1.00 10.78 C ATOM 358 CG1 ILE A 23 -2.882 -6.229 -0.340 1.00 11.38 C ATOM 359 CG2 ILE A 23 -0.446 -5.674 -0.645 1.00 10.90 C ATOM 360 CD1 ILE A 23 -4.047 -7.171 -0.639 1.00 12.30 C ATOM 0 H ILE A 23 -2.934 -7.599 -2.926 1.00 8.32 H new ATOM 0 HA ILE A 23 -2.464 -4.786 -2.454 1.00 9.92 H new ATOM 0 HB ILE A 23 -1.429 -7.359 -1.479 1.00 10.78 H new ATOM 0 HG12 ILE A 23 -2.529 -6.430 0.671 1.00 11.38 H new ATOM 0 HG13 ILE A 23 -3.257 -5.206 -0.349 1.00 11.38 H new ATOM 0 HG21 ILE A 23 -0.272 -6.130 0.329 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.425 -5.833 -1.281 1.00 10.90 H new ATOM 0 HG23 ILE A 23 -0.614 -4.604 -0.520 1.00 10.90 H new ATOM 0 HD11 ILE A 23 -4.834 -7.023 0.100 1.00 12.30 H new ATOM 0 HD12 ILE A 23 -4.439 -6.960 -1.634 1.00 12.30 H new ATOM 0 HD13 ILE A 23 -3.700 -8.203 -0.597 1.00 12.30 H new ATOM 372 N GLU A 24 -0.494 -6.438 -4.409 1.00 9.54 N ATOM 373 CA GLU A 24 0.355 -6.257 -5.545 1.00 11.81 C ATOM 374 C GLU A 24 0.089 -5.084 -6.424 1.00 11.14 C ATOM 375 O GLU A 24 0.971 -4.335 -6.841 1.00 10.62 O ATOM 376 CB GLU A 24 0.507 -7.500 -6.438 1.00 19.24 C ATOM 377 CG GLU A 24 1.864 -7.625 -7.132 1.00 27.76 C ATOM 378 CD GLU A 24 2.045 -8.973 -7.816 1.00 32.92 C ATOM 379 OE1 GLU A 24 1.744 -9.142 -9.028 1.00 34.80 O ATOM 380 OE2 GLU A 24 2.625 -9.917 -7.215 1.00 36.51 O ATOM 0 H GLU A 24 -0.799 -7.405 -4.299 1.00 9.54 H new ATOM 0 HA GLU A 24 1.290 -6.052 -5.023 1.00 11.81 H new ATOM 0 HB2 GLU A 24 0.341 -8.390 -5.830 1.00 19.24 H new ATOM 0 HB3 GLU A 24 -0.274 -7.483 -7.198 1.00 19.24 H new ATOM 0 HG2 GLU A 24 1.966 -6.830 -7.870 1.00 27.76 H new ATOM 0 HG3 GLU A 24 2.658 -7.483 -6.399 1.00 27.76 H new ATOM 387 N ASN A 25 -1.222 -4.880 -6.645 1.00 9.43 N ATOM 388 CA ASN A 25 -1.751 -3.797 -7.414 1.00 10.96 C ATOM 389 C ASN A 25 -1.595 -2.454 -6.788 1.00 9.68 C ATOM 390 O ASN A 25 -1.568 -1.425 -7.462 1.00 9.33 O ATOM 391 CB ASN A 25 -3.233 -4.033 -7.752 1.00 16.78 C ATOM 392 CG ASN A 25 -3.422 -5.195 -8.716 1.00 22.31 C ATOM 393 OD1 ASN A 25 -4.330 -5.984 -8.460 1.00 25.66 O ATOM 394 ND2 ASN A 25 -2.702 -5.217 -9.870 1.00 24.70 N ATOM 0 H ASN A 25 -1.944 -5.496 -6.272 1.00 9.43 H new ATOM 0 HA ASN A 25 -1.149 -3.785 -8.323 1.00 10.96 H new ATOM 0 HB2 ASN A 25 -3.787 -4.230 -6.834 1.00 16.78 H new ATOM 0 HB3 ASN A 25 -3.653 -3.127 -8.190 1.00 16.78 H new ATOM 0 HD21 ASN A 25 -2.904 -5.917 -10.584 1.00 24.70 H new ATOM 0 HD22 ASN A 25 -1.960 -4.533 -10.022 1.00 24.70 H new ATOM 401 N VAL A 26 -1.523 -2.402 -5.446 1.00 6.52 N ATOM 402 CA VAL A 26 -1.297 -1.238 -4.647 1.00 5.53 C ATOM 403 C VAL A 26 0.157 -0.915 -4.629 1.00 4.42 C ATOM 404 O VAL A 26 0.506 0.262 -4.711 1.00 3.40 O ATOM 405 CB VAL A 26 -1.614 -1.545 -3.213 1.00 3.86 C ATOM 406 CG1 VAL A 26 -1.371 -0.437 -2.174 1.00 7.25 C ATOM 407 CG2 VAL A 26 -3.113 -1.885 -3.165 1.00 8.12 C ATOM 0 H VAL A 26 -1.632 -3.241 -4.876 1.00 6.52 H new ATOM 0 HA VAL A 26 -1.906 -0.433 -5.058 1.00 5.53 H new ATOM 0 HB VAL A 26 -0.927 -2.343 -2.931 1.00 3.86 H new ATOM 0 HG11 VAL A 26 -1.644 -0.801 -1.183 1.00 7.25 H new ATOM 0 HG12 VAL A 26 -0.318 -0.157 -2.180 1.00 7.25 H new ATOM 0 HG13 VAL A 26 -1.979 0.433 -2.421 1.00 7.25 H new ATOM 0 HG21 VAL A 26 -3.401 -2.118 -2.140 1.00 8.12 H new ATOM 0 HG22 VAL A 26 -3.691 -1.031 -3.519 1.00 8.12 H new ATOM 0 HG23 VAL A 26 -3.311 -2.747 -3.802 1.00 8.12 H new ATOM 417 N LYS A 27 1.048 -1.913 -4.490 1.00 2.64 N ATOM 418 CA LYS A 27 2.461 -1.735 -4.627 1.00 4.14 C ATOM 419 C LYS A 27 2.903 -1.100 -5.900 1.00 5.58 C ATOM 420 O LYS A 27 3.736 -0.196 -5.879 1.00 4.11 O ATOM 421 CB LYS A 27 3.039 -3.154 -4.493 1.00 3.97 C ATOM 422 CG LYS A 27 2.993 -3.813 -3.113 1.00 7.45 C ATOM 423 CD LYS A 27 3.872 -5.064 -3.061 1.00 9.02 C ATOM 424 CE LYS A 27 4.264 -5.406 -1.622 1.00 12.90 C ATOM 425 NZ LYS A 27 4.992 -6.688 -1.494 1.00 15.47 N ATOM 0 H LYS A 27 0.778 -2.873 -4.276 1.00 2.64 H new ATOM 0 HA LYS A 27 2.816 -1.036 -3.870 1.00 4.14 H new ATOM 0 HB2 LYS A 27 2.507 -3.800 -5.191 1.00 3.97 H new ATOM 0 HB3 LYS A 27 4.080 -3.124 -4.816 1.00 3.97 H new ATOM 0 HG2 LYS A 27 3.326 -3.101 -2.357 1.00 7.45 H new ATOM 0 HG3 LYS A 27 1.964 -4.079 -2.870 1.00 7.45 H new ATOM 0 HD2 LYS A 27 3.339 -5.905 -3.505 1.00 9.02 H new ATOM 0 HD3 LYS A 27 4.770 -4.905 -3.657 1.00 9.02 H new ATOM 0 HE2 LYS A 27 4.885 -4.604 -1.223 1.00 12.90 H new ATOM 0 HE3 LYS A 27 3.364 -5.447 -1.009 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 5.643 -6.638 -0.684 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 4.312 -7.460 -1.344 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 5.534 -6.868 -2.363 1.00 15.47 H new ATOM 439 N ALA A 28 2.322 -1.546 -7.028 1.00 6.61 N ATOM 440 CA ALA A 28 2.453 -0.944 -8.318 1.00 7.74 C ATOM 441 C ALA A 28 2.209 0.521 -8.438 1.00 9.17 C ATOM 442 O ALA A 28 2.961 1.211 -9.124 1.00 11.45 O ATOM 443 CB ALA A 28 1.505 -1.744 -9.228 1.00 7.68 C ATOM 0 H ALA A 28 1.727 -2.374 -7.039 1.00 6.61 H new ATOM 0 HA ALA A 28 3.506 -0.995 -8.596 1.00 7.74 H new ATOM 0 HB1 ALA A 28 1.548 -1.342 -10.240 1.00 7.68 H new ATOM 0 HB2 ALA A 28 1.809 -2.791 -9.240 1.00 7.68 H new ATOM 0 HB3 ALA A 28 0.486 -1.666 -8.849 1.00 7.68 H new ATOM 449 N LYS A 29 1.201 1.003 -7.689 1.00 8.96 N ATOM 450 CA LYS A 29 0.833 2.383 -7.761 1.00 7.90 C ATOM 451 C LYS A 29 1.805 3.251 -7.037 1.00 6.92 C ATOM 452 O LYS A 29 2.125 4.328 -7.537 1.00 6.87 O ATOM 453 CB LYS A 29 -0.607 2.624 -7.279 1.00 10.28 C ATOM 454 CG LYS A 29 -1.597 2.048 -8.294 1.00 14.94 C ATOM 455 CD LYS A 29 -3.039 1.858 -7.819 1.00 19.69 C ATOM 456 CE LYS A 29 -3.919 0.922 -8.650 1.00 22.63 C ATOM 457 NZ LYS A 29 -4.001 1.319 -10.073 1.00 24.98 N ATOM 0 H LYS A 29 0.646 0.445 -7.040 1.00 8.96 H new ATOM 0 HA LYS A 29 0.867 2.663 -8.814 1.00 7.90 H new ATOM 0 HB2 LYS A 29 -0.757 2.157 -6.306 1.00 10.28 H new ATOM 0 HB3 LYS A 29 -0.783 3.692 -7.151 1.00 10.28 H new ATOM 0 HG2 LYS A 29 -1.610 2.703 -9.165 1.00 14.94 H new ATOM 0 HG3 LYS A 29 -1.219 1.081 -8.627 1.00 14.94 H new ATOM 0 HD2 LYS A 29 -3.013 1.482 -6.796 1.00 19.69 H new ATOM 0 HD3 LYS A 29 -3.518 2.836 -7.787 1.00 19.69 H new ATOM 0 HE2 LYS A 29 -3.526 -0.092 -8.583 1.00 22.63 H new ATOM 0 HE3 LYS A 29 -4.923 0.903 -8.225 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 -4.610 0.649 -10.586 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 -4.402 2.276 -10.144 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 -3.049 1.311 -10.491 1.00 24.98 H new ATOM 471 N ILE A 30 2.469 2.731 -5.990 1.00 4.57 N ATOM 472 CA ILE A 30 3.488 3.429 -5.269 1.00 5.58 C ATOM 473 C ILE A 30 4.709 3.519 -6.118 1.00 7.26 C ATOM 474 O ILE A 30 5.366 4.553 -6.226 1.00 9.46 O ATOM 475 CB ILE A 30 3.858 2.740 -3.988 1.00 5.36 C ATOM 476 CG1 ILE A 30 2.619 2.644 -3.082 1.00 2.94 C ATOM 477 CG2 ILE A 30 4.936 3.540 -3.239 1.00 2.78 C ATOM 478 CD1 ILE A 30 2.745 1.657 -1.922 1.00 2.00 C ATOM 0 H ILE A 30 2.291 1.792 -5.633 1.00 4.57 H new ATOM 0 HA ILE A 30 3.095 4.416 -5.024 1.00 5.58 H new ATOM 0 HB ILE A 30 4.238 1.747 -4.229 1.00 5.36 H new ATOM 0 HG12 ILE A 30 2.406 3.633 -2.677 1.00 2.94 H new ATOM 0 HG13 ILE A 30 1.762 2.358 -3.692 1.00 2.94 H new ATOM 0 HG21 ILE A 30 5.192 3.026 -2.313 1.00 2.78 H new ATOM 0 HG22 ILE A 30 5.825 3.627 -3.864 1.00 2.78 H new ATOM 0 HG23 ILE A 30 4.556 4.535 -3.009 1.00 2.78 H new ATOM 0 HD11 ILE A 30 1.823 1.659 -1.340 1.00 2.00 H new ATOM 0 HD12 ILE A 30 2.924 0.656 -2.314 1.00 2.00 H new ATOM 0 HD13 ILE A 30 3.578 1.951 -1.283 1.00 2.00 H new ATOM 490 N GLN A 31 4.882 2.449 -6.914 1.00 7.06 N ATOM 491 CA GLN A 31 5.966 2.330 -7.839 1.00 8.67 C ATOM 492 C GLN A 31 5.980 3.328 -8.946 1.00 10.90 C ATOM 493 O GLN A 31 6.986 3.975 -9.229 1.00 9.63 O ATOM 494 CB GLN A 31 6.014 0.952 -8.521 1.00 9.12 C ATOM 495 CG GLN A 31 7.307 0.630 -9.273 1.00 10.76 C ATOM 496 CD GLN A 31 7.237 -0.697 -10.015 1.00 13.78 C ATOM 497 OE1 GLN A 31 6.634 -1.685 -9.302 1.00 14.48 O flip ATOM 498 NE2 GLN A 31 7.575 -0.883 -11.183 1.00 14.76 N flip ATOM 0 H GLN A 31 4.253 1.646 -6.915 1.00 7.06 H new ATOM 0 HA GLN A 31 6.827 2.502 -7.192 1.00 8.67 H new ATOM 0 HB2 GLN A 31 5.856 0.186 -7.762 1.00 9.12 H new ATOM 0 HB3 GLN A 31 5.181 0.884 -9.221 1.00 9.12 H new ATOM 0 HG2 GLN A 31 7.518 1.429 -9.984 1.00 10.76 H new ATOM 0 HG3 GLN A 31 8.137 0.604 -8.567 1.00 10.76 H new ATOM 0 HE21 GLN A 31 8.027 -0.135 -11.709 1.00 14.76 H new ATOM 0 HE22 GLN A 31 7.404 -1.786 -11.626 1.00 14.76 H new ATOM 507 N ASP A 32 4.804 3.345 -9.599 1.00 10.93 N ATOM 508 CA ASP A 32 4.386 4.367 -10.507 1.00 14.01 C ATOM 509 C ASP A 32 4.434 5.753 -9.962 1.00 14.04 C ATOM 510 O ASP A 32 4.906 6.638 -10.673 1.00 13.39 O ATOM 511 CB ASP A 32 3.047 4.006 -11.172 1.00 18.01 C ATOM 512 CG ASP A 32 2.962 4.648 -12.550 1.00 24.33 C ATOM 513 OD1 ASP A 32 3.838 4.526 -13.447 1.00 25.17 O ATOM 514 OD2 ASP A 32 2.065 5.515 -12.726 1.00 26.29 O ATOM 0 H ASP A 32 4.109 2.607 -9.487 1.00 10.93 H new ATOM 0 HA ASP A 32 5.141 4.394 -11.293 1.00 14.01 H new ATOM 0 HB2 ASP A 32 2.955 2.923 -11.259 1.00 18.01 H new ATOM 0 HB3 ASP A 32 2.219 4.347 -10.551 1.00 18.01 H new ATOM 519 N LYS A 33 3.818 6.047 -8.803 1.00 14.22 N ATOM 520 CA LYS A 33 3.751 7.383 -8.298 1.00 14.00 C ATOM 521 C LYS A 33 5.031 7.795 -7.656 1.00 12.37 C ATOM 522 O LYS A 33 5.844 8.543 -8.197 1.00 12.17 O ATOM 523 CB LYS A 33 2.680 7.470 -7.198 1.00 18.62 C ATOM 524 CG LYS A 33 1.277 7.632 -7.786 1.00 24.00 C ATOM 525 CD LYS A 33 0.223 7.834 -6.696 1.00 27.61 C ATOM 526 CE LYS A 33 -0.927 8.615 -7.335 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.667 9.340 -6.278 1.00 30.06 N ATOM 0 H LYS A 33 3.363 5.352 -8.211 1.00 14.22 H new ATOM 0 HA LYS A 33 3.527 8.027 -9.148 1.00 14.00 H new ATOM 0 HB2 LYS A 33 2.715 6.570 -6.584 1.00 18.62 H new ATOM 0 HB3 LYS A 33 2.899 8.313 -6.542 1.00 18.62 H new ATOM 0 HG2 LYS A 33 1.264 8.484 -8.466 1.00 24.00 H new ATOM 0 HG3 LYS A 33 1.026 6.750 -8.375 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -0.126 6.875 -6.313 1.00 27.61 H new ATOM 0 HD3 LYS A 33 0.640 8.382 -5.851 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.540 9.318 -8.073 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.596 7.935 -7.863 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -2.351 9.990 -6.716 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -2.173 8.658 -5.678 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.998 9.883 -5.696 1.00 30.06 H new ATOM 541 N GLU A 34 5.411 7.278 -6.474 1.00 10.11 N ATOM 542 CA GLU A 34 6.466 7.772 -5.646 1.00 10.07 C ATOM 543 C GLU A 34 7.838 7.379 -6.075 1.00 9.32 C ATOM 544 O GLU A 34 8.794 8.015 -5.634 1.00 11.61 O ATOM 545 CB GLU A 34 6.187 7.265 -4.221 1.00 14.77 C ATOM 546 CG GLU A 34 4.776 7.698 -3.817 1.00 18.75 C ATOM 547 CD GLU A 34 4.651 9.179 -3.492 1.00 22.28 C ATOM 548 OE1 GLU A 34 5.063 9.588 -2.374 1.00 21.95 O ATOM 549 OE2 GLU A 34 4.136 9.920 -4.372 1.00 25.19 O ATOM 0 H GLU A 34 4.950 6.462 -6.072 1.00 10.11 H new ATOM 0 HA GLU A 34 6.465 8.860 -5.715 1.00 10.07 H new ATOM 0 HB2 GLU A 34 6.276 6.179 -4.182 1.00 14.77 H new ATOM 0 HB3 GLU A 34 6.921 7.670 -3.525 1.00 14.77 H new ATOM 0 HG2 GLU A 34 4.087 7.455 -4.626 1.00 18.75 H new ATOM 0 HG3 GLU A 34 4.464 7.119 -2.948 1.00 18.75 H new ATOM 556 N GLY A 35 7.971 6.256 -6.804 1.00 7.22 N ATOM 557 CA GLY A 35 9.163 5.651 -7.310 1.00 6.29 C ATOM 558 C GLY A 35 9.833 4.683 -6.397 1.00 6.93 C ATOM 559 O GLY A 35 11.025 4.833 -6.132 1.00 7.41 O ATOM 0 H GLY A 35 7.148 5.714 -7.066 1.00 7.22 H new ATOM 0 HA2 GLY A 35 8.921 5.137 -8.240 1.00 6.29 H new ATOM 0 HA3 GLY A 35 9.873 6.441 -7.557 1.00 6.29 H new ATOM 563 N ILE A 36 9.086 3.748 -5.783 1.00 5.86 N ATOM 564 CA ILE A 36 9.630 2.781 -4.882 1.00 6.07 C ATOM 565 C ILE A 36 9.506 1.381 -5.376 1.00 6.36 C ATOM 566 O ILE A 36 8.408 1.008 -5.784 1.00 6.18 O ATOM 567 CB ILE A 36 9.170 2.980 -3.468 1.00 7.47 C ATOM 568 CG1 ILE A 36 9.099 4.462 -3.063 1.00 8.52 C ATOM 569 CG2 ILE A 36 10.022 2.061 -2.576 1.00 7.36 C ATOM 570 CD1 ILE A 36 8.541 4.614 -1.648 1.00 9.49 C ATOM 0 H ILE A 36 8.078 3.662 -5.917 1.00 5.86 H new ATOM 0 HA ILE A 36 10.704 2.963 -4.855 1.00 6.07 H new ATOM 0 HB ILE A 36 8.129 2.682 -3.341 1.00 7.47 H new ATOM 0 HG12 ILE A 36 10.093 4.906 -3.116 1.00 8.52 H new ATOM 0 HG13 ILE A 36 8.469 5.006 -3.767 1.00 8.52 H new ATOM 0 HG21 ILE A 36 9.716 2.178 -1.536 1.00 7.36 H new ATOM 0 HG22 ILE A 36 9.881 1.024 -2.882 1.00 7.36 H new ATOM 0 HG23 ILE A 36 11.074 2.329 -2.677 1.00 7.36 H new ATOM 0 HD11 ILE A 36 8.501 5.671 -1.384 1.00 9.49 H new ATOM 0 HD12 ILE A 36 7.537 4.191 -1.605 1.00 9.49 H new ATOM 0 HD13 ILE A 36 9.187 4.089 -0.944 1.00 9.49 H new ATOM 582 N PRO A 37 10.494 0.536 -5.352 1.00 8.65 N ATOM 583 CA PRO A 37 10.363 -0.800 -5.856 1.00 9.18 C ATOM 584 C PRO A 37 9.468 -1.748 -5.135 1.00 9.85 C ATOM 585 O PRO A 37 9.424 -1.465 -3.938 1.00 8.51 O ATOM 586 CB PRO A 37 11.770 -1.355 -5.650 1.00 11.42 C ATOM 587 CG PRO A 37 12.696 -0.152 -5.890 1.00 9.27 C ATOM 588 CD PRO A 37 11.879 0.965 -5.221 1.00 8.33 C ATOM 0 HA PRO A 37 9.938 -0.730 -6.857 1.00 9.18 H new ATOM 0 HB2 PRO A 37 11.895 -1.758 -4.645 1.00 11.42 H new ATOM 0 HB3 PRO A 37 11.983 -2.165 -6.347 1.00 11.42 H new ATOM 0 HG2 PRO A 37 13.675 -0.283 -5.429 1.00 9.27 H new ATOM 0 HG3 PRO A 37 12.866 0.036 -6.950 1.00 9.27 H new ATOM 0 HD2 PRO A 37 12.159 1.088 -4.175 1.00 8.33 H new ATOM 0 HD3 PRO A 37 12.045 1.925 -5.710 1.00 8.33 H new ATOM 596 N PRO A 38 8.749 -2.725 -5.601 1.00 8.71 N ATOM 597 CA PRO A 38 7.773 -3.547 -4.947 1.00 9.08 C ATOM 598 C PRO A 38 8.460 -4.346 -3.893 1.00 9.28 C ATOM 599 O PRO A 38 7.708 -4.806 -3.035 1.00 6.50 O ATOM 600 CB PRO A 38 7.160 -4.408 -6.050 1.00 10.31 C ATOM 601 CG PRO A 38 8.410 -4.714 -6.890 1.00 10.81 C ATOM 602 CD PRO A 38 9.087 -3.334 -6.878 1.00 12.00 C ATOM 0 HA PRO A 38 6.984 -2.986 -4.445 1.00 9.08 H new ATOM 0 HB2 PRO A 38 6.691 -5.311 -5.659 1.00 10.31 H new ATOM 0 HB3 PRO A 38 6.399 -3.874 -6.618 1.00 10.31 H new ATOM 0 HG2 PRO A 38 9.034 -5.488 -6.442 1.00 10.81 H new ATOM 0 HG3 PRO A 38 8.163 -5.048 -7.898 1.00 10.81 H new ATOM 0 HD2 PRO A 38 10.167 -3.430 -6.989 1.00 12.00 H new ATOM 0 HD3 PRO A 38 8.734 -2.720 -7.707 1.00 12.00 H new ATOM 610 N ASP A 39 9.779 -4.594 -3.813 1.00 11.20 N ATOM 611 CA ASP A 39 10.321 -5.553 -2.902 1.00 14.96 C ATOM 612 C ASP A 39 10.913 -4.835 -1.738 1.00 13.99 C ATOM 613 O ASP A 39 10.918 -5.297 -0.599 1.00 13.75 O ATOM 614 CB ASP A 39 11.412 -6.148 -3.809 1.00 24.16 C ATOM 615 CG ASP A 39 11.763 -7.506 -3.217 1.00 31.06 C ATOM 616 OD1 ASP A 39 12.528 -7.513 -2.216 1.00 34.22 O ATOM 617 OD2 ASP A 39 11.379 -8.540 -3.826 1.00 35.55 O ATOM 0 H ASP A 39 10.478 -4.123 -4.387 1.00 11.20 H new ATOM 0 HA ASP A 39 9.630 -6.281 -2.478 1.00 14.96 H new ATOM 0 HB2 ASP A 39 11.053 -6.251 -4.833 1.00 24.16 H new ATOM 0 HB3 ASP A 39 12.288 -5.500 -3.841 1.00 24.16 H new ATOM 622 N GLN A 40 11.457 -3.641 -2.034 1.00 11.60 N ATOM 623 CA GLN A 40 11.845 -2.605 -1.127 1.00 10.76 C ATOM 624 C GLN A 40 10.812 -2.301 -0.097 1.00 8.01 C ATOM 625 O GLN A 40 11.175 -1.921 1.015 1.00 8.96 O ATOM 626 CB GLN A 40 12.286 -1.323 -1.852 1.00 11.14 C ATOM 627 CG GLN A 40 12.978 -0.296 -0.953 1.00 14.85 C ATOM 628 CD GLN A 40 13.618 0.943 -1.561 1.00 16.11 C ATOM 629 OE1 GLN A 40 13.349 2.085 -1.191 1.00 20.52 O ATOM 630 NE2 GLN A 40 14.438 0.621 -2.597 1.00 18.16 N ATOM 0 H GLN A 40 11.642 -3.378 -3.002 1.00 11.60 H new ATOM 0 HA GLN A 40 12.710 -3.005 -0.598 1.00 10.76 H new ATOM 0 HB2 GLN A 40 12.963 -1.593 -2.663 1.00 11.14 H new ATOM 0 HB3 GLN A 40 11.412 -0.859 -2.308 1.00 11.14 H new ATOM 0 HG2 GLN A 40 12.242 0.044 -0.225 1.00 14.85 H new ATOM 0 HG3 GLN A 40 13.755 -0.823 -0.399 1.00 14.85 H new ATOM 0 HE21 GLN A 40 14.603 -0.358 -2.832 1.00 18.16 H new ATOM 0 HE22 GLN A 40 14.888 1.358 -3.139 1.00 18.16 H new ATOM 639 N GLN A 41 9.533 -2.266 -0.509 1.00 6.52 N ATOM 640 CA GLN A 41 8.374 -2.027 0.294 1.00 3.87 C ATOM 641 C GLN A 41 7.665 -3.268 0.713 1.00 4.79 C ATOM 642 O GLN A 41 7.567 -4.297 0.046 1.00 6.34 O ATOM 643 CB GLN A 41 7.494 -1.056 -0.513 1.00 4.20 C ATOM 644 CG GLN A 41 6.793 -1.608 -1.756 1.00 3.20 C ATOM 645 CD GLN A 41 5.871 -0.648 -2.494 1.00 4.89 C ATOM 646 OE1 GLN A 41 4.667 -0.837 -2.660 1.00 5.21 O ATOM 647 NE2 GLN A 41 6.564 0.334 -3.129 1.00 7.13 N ATOM 0 H GLN A 41 9.290 -2.418 -1.488 1.00 6.52 H new ATOM 0 HA GLN A 41 8.656 -1.588 1.251 1.00 3.87 H new ATOM 0 HB2 GLN A 41 6.730 -0.659 0.156 1.00 4.20 H new ATOM 0 HB3 GLN A 41 8.116 -0.216 -0.822 1.00 4.20 H new ATOM 0 HG2 GLN A 41 7.556 -1.954 -2.454 1.00 3.20 H new ATOM 0 HG3 GLN A 41 6.212 -2.482 -1.461 1.00 3.20 H new ATOM 0 HE21 GLN A 41 7.563 0.448 -2.955 1.00 7.13 H new ATOM 0 HE22 GLN A 41 6.085 0.957 -3.779 1.00 7.13 H new ATOM 656 N ARG A 42 7.028 -3.286 1.898 1.00 5.73 N ATOM 657 CA ARG A 42 6.182 -4.278 2.485 1.00 6.97 C ATOM 658 C ARG A 42 5.002 -3.594 3.087 1.00 7.15 C ATOM 659 O ARG A 42 5.118 -2.545 3.718 1.00 7.33 O ATOM 660 CB ARG A 42 6.951 -5.175 3.469 1.00 13.23 C ATOM 661 CG ARG A 42 7.705 -4.500 4.617 1.00 21.27 C ATOM 662 CD ARG A 42 8.286 -5.521 5.598 1.00 26.14 C ATOM 663 NE ARG A 42 9.381 -6.228 4.876 1.00 32.26 N ATOM 664 CZ ARG A 42 10.150 -7.229 5.395 1.00 34.32 C ATOM 665 NH1 ARG A 42 9.983 -7.650 6.683 1.00 35.30 N ATOM 666 NH2 ARG A 42 10.941 -7.970 4.566 1.00 36.39 N ATOM 0 H ARG A 42 7.124 -2.490 2.528 1.00 5.73 H new ATOM 0 HA ARG A 42 5.819 -4.965 1.721 1.00 6.97 H new ATOM 0 HB2 ARG A 42 6.241 -5.879 3.904 1.00 13.23 H new ATOM 0 HB3 ARG A 42 7.670 -5.760 2.896 1.00 13.23 H new ATOM 0 HG2 ARG A 42 8.510 -3.887 4.212 1.00 21.27 H new ATOM 0 HG3 ARG A 42 7.031 -3.829 5.149 1.00 21.27 H new ATOM 0 HD2 ARG A 42 8.667 -5.027 6.492 1.00 26.14 H new ATOM 0 HD3 ARG A 42 7.520 -6.224 5.925 1.00 26.14 H new ATOM 0 HE ARG A 42 9.571 -5.941 3.916 1.00 32.26 H new ATOM 0 HH11 ARG A 42 9.274 -7.215 7.274 1.00 35.30 H new ATOM 0 HH12 ARG A 42 10.567 -8.400 7.054 1.00 35.30 H new ATOM 0 HH21 ARG A 42 10.955 -7.774 3.565 1.00 36.39 H new ATOM 0 HH22 ARG A 42 11.518 -8.720 4.947 1.00 36.39 H new ATOM 680 N LEU A 43 3.752 -4.075 2.963 1.00 4.65 N ATOM 681 CA LEU A 43 2.592 -3.364 3.402 1.00 3.51 C ATOM 682 C LEU A 43 2.029 -4.034 4.607 1.00 5.56 C ATOM 683 O LEU A 43 1.857 -5.246 4.733 1.00 4.19 O ATOM 684 CB LEU A 43 1.480 -3.160 2.358 1.00 3.74 C ATOM 685 CG LEU A 43 1.404 -1.928 1.441 1.00 6.32 C ATOM 686 CD1 LEU A 43 1.520 -0.578 2.168 1.00 6.41 C ATOM 687 CD2 LEU A 43 2.412 -1.989 0.281 1.00 9.55 C ATOM 0 H LEU A 43 3.543 -4.982 2.546 1.00 4.65 H new ATOM 0 HA LEU A 43 2.949 -2.358 3.620 1.00 3.51 H new ATOM 0 HB2 LEU A 43 1.508 -4.031 1.703 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.536 -3.199 2.901 1.00 3.74 H new ATOM 0 HG LEU A 43 0.394 -1.976 1.033 1.00 6.32 H new ATOM 0 HD11 LEU A 43 1.456 0.233 1.442 1.00 6.41 H new ATOM 0 HD12 LEU A 43 0.709 -0.483 2.891 1.00 6.41 H new ATOM 0 HD13 LEU A 43 2.477 -0.525 2.687 1.00 6.41 H new ATOM 0 HD21 LEU A 43 2.314 -1.094 -0.334 1.00 9.55 H new ATOM 0 HD22 LEU A 43 3.424 -2.045 0.681 1.00 9.55 H new ATOM 0 HD23 LEU A 43 2.213 -2.871 -0.328 1.00 9.55 H new ATOM 699 N ILE A 44 1.531 -3.163 5.503 1.00 4.58 N ATOM 700 CA ILE A 44 0.951 -3.418 6.785 1.00 5.55 C ATOM 701 C ILE A 44 -0.430 -2.859 6.822 1.00 5.46 C ATOM 702 O ILE A 44 -0.759 -1.881 6.153 1.00 6.04 O ATOM 703 CB ILE A 44 1.858 -2.938 7.879 1.00 6.80 C ATOM 704 CG1 ILE A 44 3.130 -3.798 7.972 1.00 10.31 C ATOM 705 CG2 ILE A 44 1.164 -2.793 9.244 1.00 7.39 C ATOM 706 CD1 ILE A 44 4.201 -2.908 8.601 1.00 13.90 C ATOM 0 H ILE A 44 1.538 -2.163 5.301 1.00 4.58 H new ATOM 0 HA ILE A 44 0.848 -4.489 6.960 1.00 5.55 H new ATOM 0 HB ILE A 44 2.153 -1.927 7.598 1.00 6.80 H new ATOM 0 HG12 ILE A 44 2.956 -4.686 8.579 1.00 10.31 H new ATOM 0 HG13 ILE A 44 3.440 -4.142 6.985 1.00 10.31 H new ATOM 0 HG21 ILE A 44 1.884 -2.442 9.983 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.348 -2.075 9.163 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.767 -3.759 9.555 1.00 7.39 H new ATOM 0 HD11 ILE A 44 5.132 -3.468 8.693 1.00 13.90 H new ATOM 0 HD12 ILE A 44 4.364 -2.034 7.970 1.00 13.90 H new ATOM 0 HD13 ILE A 44 3.872 -2.586 9.589 1.00 13.90 H new ATOM 718 N PHE A 45 -1.296 -3.544 7.590 1.00 6.75 N ATOM 719 CA PHE A 45 -2.645 -3.106 7.772 1.00 4.70 C ATOM 720 C PHE A 45 -2.807 -3.346 9.234 1.00 6.34 C ATOM 721 O PHE A 45 -2.666 -4.453 9.752 1.00 5.45 O ATOM 722 CB PHE A 45 -3.698 -3.824 6.912 1.00 5.51 C ATOM 723 CG PHE A 45 -5.043 -3.184 6.941 1.00 5.98 C ATOM 724 CD1 PHE A 45 -5.131 -1.849 6.625 1.00 6.86 C ATOM 725 CD2 PHE A 45 -6.224 -3.813 7.259 1.00 5.87 C ATOM 726 CE1 PHE A 45 -6.302 -1.129 6.640 1.00 6.68 C ATOM 727 CE2 PHE A 45 -7.398 -3.100 7.330 1.00 6.64 C ATOM 728 CZ PHE A 45 -7.457 -1.757 7.044 1.00 6.84 C ATOM 0 H PHE A 45 -1.061 -4.404 8.086 1.00 6.75 H new ATOM 0 HA PHE A 45 -2.810 -2.078 7.448 1.00 4.70 H new ATOM 0 HB2 PHE A 45 -3.347 -3.860 5.881 1.00 5.51 H new ATOM 0 HB3 PHE A 45 -3.790 -4.855 7.254 1.00 5.51 H new ATOM 0 HD1 PHE A 45 -4.223 -1.334 6.348 1.00 6.86 H new ATOM 0 HD2 PHE A 45 -6.230 -4.875 7.454 1.00 5.87 H new ATOM 0 HE1 PHE A 45 -6.315 -0.091 6.341 1.00 6.68 H new ATOM 0 HE2 PHE A 45 -8.303 -3.612 7.620 1.00 6.64 H new ATOM 0 HZ PHE A 45 -8.384 -1.210 7.134 1.00 6.84 H new ATOM 738 N ALA A 46 -3.013 -2.219 9.937 1.00 6.53 N ATOM 739 CA ALA A 46 -2.884 -2.137 11.359 1.00 7.15 C ATOM 740 C ALA A 46 -1.499 -2.407 11.836 1.00 9.00 C ATOM 741 O ALA A 46 -0.557 -1.644 11.631 1.00 11.15 O ATOM 742 CB ALA A 46 -3.985 -2.913 12.102 1.00 8.99 C ATOM 0 H ALA A 46 -3.278 -1.335 9.502 1.00 6.53 H new ATOM 0 HA ALA A 46 -3.058 -1.095 11.627 1.00 7.15 H new ATOM 0 HB1 ALA A 46 -3.836 -2.815 13.177 1.00 8.99 H new ATOM 0 HB2 ALA A 46 -4.961 -2.509 11.832 1.00 8.99 H new ATOM 0 HB3 ALA A 46 -3.939 -3.966 11.824 1.00 8.99 H new ATOM 748 N GLY A 47 -1.267 -3.609 12.394 1.00 9.35 N ATOM 749 CA GLY A 47 0.051 -4.060 12.719 1.00 11.68 C ATOM 750 C GLY A 47 0.197 -5.437 12.168 1.00 11.14 C ATOM 751 O GLY A 47 1.171 -6.093 12.536 1.00 13.93 O ATOM 0 H GLY A 47 -2.003 -4.277 12.623 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.801 -3.394 12.292 1.00 11.68 H new ATOM 0 HA3 GLY A 47 0.202 -4.060 13.799 1.00 11.68 H new ATOM 755 N LYS A 48 -0.657 -5.903 11.240 1.00 10.47 N ATOM 756 CA LYS A 48 -0.445 -7.134 10.544 1.00 8.82 C ATOM 757 C LYS A 48 0.099 -6.803 9.197 1.00 7.68 C ATOM 758 O LYS A 48 -0.257 -5.810 8.564 1.00 6.47 O ATOM 759 CB LYS A 48 -1.776 -7.899 10.445 1.00 9.74 C ATOM 760 CG LYS A 48 -2.350 -8.154 11.840 1.00 14.14 C ATOM 761 CD LYS A 48 -3.345 -9.312 11.948 1.00 16.32 C ATOM 762 CE LYS A 48 -4.463 -9.243 10.906 1.00 20.04 C ATOM 763 NZ LYS A 48 -5.481 -8.239 11.286 1.00 23.92 N ATOM 0 H LYS A 48 -1.511 -5.416 10.968 1.00 10.47 H new ATOM 0 HA LYS A 48 0.263 -7.774 11.070 1.00 8.82 H new ATOM 0 HB2 LYS A 48 -2.488 -7.327 9.851 1.00 9.74 H new ATOM 0 HB3 LYS A 48 -1.620 -8.847 9.930 1.00 9.74 H new ATOM 0 HG2 LYS A 48 -1.523 -8.345 12.524 1.00 14.14 H new ATOM 0 HG3 LYS A 48 -2.842 -7.244 12.182 1.00 14.14 H new ATOM 0 HD2 LYS A 48 -2.810 -10.255 11.835 1.00 16.32 H new ATOM 0 HD3 LYS A 48 -3.785 -9.313 12.945 1.00 16.32 H new ATOM 0 HE2 LYS A 48 -4.043 -8.990 9.933 1.00 20.04 H new ATOM 0 HE3 LYS A 48 -4.932 -10.222 10.805 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 -6.228 -8.212 10.563 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 -5.897 -8.496 12.204 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 -5.035 -7.302 11.358 1.00 23.92 H new ATOM 777 N GLN A 49 1.025 -7.626 8.674 1.00 8.89 N ATOM 778 CA GLN A 49 1.702 -7.578 7.415 1.00 7.18 C ATOM 779 C GLN A 49 1.016 -8.353 6.343 1.00 8.23 C ATOM 780 O GLN A 49 0.614 -9.479 6.630 1.00 9.70 O ATOM 781 CB GLN A 49 3.085 -8.227 7.594 1.00 11.67 C ATOM 782 CG GLN A 49 3.966 -7.970 6.370 1.00 15.82 C ATOM 783 CD GLN A 49 5.419 -8.356 6.608 1.00 20.21 C ATOM 784 OE1 GLN A 49 6.119 -7.626 7.308 1.00 23.23 O ATOM 785 NE2 GLN A 49 5.843 -9.535 6.082 1.00 20.67 N ATOM 0 H GLN A 49 1.338 -8.434 9.212 1.00 8.89 H new ATOM 0 HA GLN A 49 1.739 -6.530 7.117 1.00 7.18 H new ATOM 0 HB2 GLN A 49 3.567 -7.827 8.486 1.00 11.67 H new ATOM 0 HB3 GLN A 49 2.971 -9.300 7.748 1.00 11.67 H new ATOM 0 HG2 GLN A 49 3.578 -8.534 5.522 1.00 15.82 H new ATOM 0 HG3 GLN A 49 3.913 -6.915 6.103 1.00 15.82 H new ATOM 0 HE21 GLN A 49 5.211 -10.094 5.509 1.00 20.67 H new ATOM 0 HE22 GLN A 49 6.793 -9.861 6.261 1.00 20.67 H new ATOM 794 N LEU A 50 0.824 -7.814 5.125 1.00 6.51 N ATOM 795 CA LEU A 50 0.086 -8.479 4.096 1.00 7.41 C ATOM 796 C LEU A 50 0.843 -9.316 3.123 1.00 8.27 C ATOM 797 O LEU A 50 2.055 -9.281 2.917 1.00 8.34 O ATOM 798 CB LEU A 50 -0.674 -7.405 3.300 1.00 7.13 C ATOM 799 CG LEU A 50 -1.354 -6.288 4.109 1.00 7.53 C ATOM 800 CD1 LEU A 50 -1.837 -5.149 3.195 1.00 9.11 C ATOM 801 CD2 LEU A 50 -2.556 -6.787 4.929 1.00 8.14 C ATOM 0 H LEU A 50 1.187 -6.901 4.850 1.00 6.51 H new ATOM 0 HA LEU A 50 -0.542 -9.192 4.631 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.025 -6.942 2.603 1.00 7.13 H new ATOM 0 HB3 LEU A 50 -1.437 -7.903 2.702 1.00 7.13 H new ATOM 0 HG LEU A 50 -0.590 -5.925 4.796 1.00 7.53 H new ATOM 0 HD11 LEU A 50 -2.313 -4.376 3.798 1.00 9.11 H new ATOM 0 HD12 LEU A 50 -0.986 -4.723 2.664 1.00 9.11 H new ATOM 0 HD13 LEU A 50 -2.555 -5.540 2.474 1.00 9.11 H new ATOM 0 HD21 LEU A 50 -2.993 -5.953 5.478 1.00 8.14 H new ATOM 0 HD22 LEU A 50 -3.303 -7.212 4.258 1.00 8.14 H new ATOM 0 HD23 LEU A 50 -2.225 -7.551 5.633 1.00 8.14 H new ATOM 813 N GLU A 51 0.078 -10.247 2.525 1.00 9.43 N ATOM 814 CA GLU A 51 0.419 -10.926 1.313 1.00 11.90 C ATOM 815 C GLU A 51 -0.105 -10.197 0.124 1.00 11.49 C ATOM 816 O GLU A 51 -1.037 -9.395 0.146 1.00 9.88 O ATOM 817 CB GLU A 51 -0.117 -12.368 1.286 1.00 16.56 C ATOM 818 CG GLU A 51 0.733 -13.243 2.209 1.00 26.06 C ATOM 819 CD GLU A 51 0.256 -14.688 2.226 1.00 29.86 C ATOM 820 OE1 GLU A 51 -0.289 -15.129 1.180 1.00 32.13 O ATOM 821 OE2 GLU A 51 0.294 -15.386 3.274 1.00 33.44 O ATOM 0 H GLU A 51 -0.822 -10.540 2.905 1.00 9.43 H new ATOM 0 HA GLU A 51 1.508 -10.957 1.276 1.00 11.90 H new ATOM 0 HB2 GLU A 51 -1.159 -12.387 1.607 1.00 16.56 H new ATOM 0 HB3 GLU A 51 -0.089 -12.759 0.269 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.773 -13.209 1.884 1.00 26.06 H new ATOM 0 HG3 GLU A 51 0.702 -12.839 3.221 1.00 26.06 H new ATOM 828 N ASP A 52 0.614 -10.446 -0.985 1.00 12.71 N ATOM 829 CA ASP A 52 0.607 -9.678 -2.191 1.00 16.56 C ATOM 830 C ASP A 52 -0.634 -10.009 -2.947 1.00 15.83 C ATOM 831 O ASP A 52 -1.328 -9.156 -3.497 1.00 17.21 O ATOM 832 CB ASP A 52 1.813 -10.038 -3.076 1.00 21.05 C ATOM 833 CG ASP A 52 3.135 -9.923 -2.331 1.00 25.12 C ATOM 834 OD1 ASP A 52 3.494 -8.769 -1.972 1.00 25.82 O ATOM 835 OD2 ASP A 52 3.882 -10.927 -2.186 1.00 28.37 O ATOM 0 H ASP A 52 1.247 -11.244 -1.041 1.00 12.71 H new ATOM 0 HA ASP A 52 0.654 -8.619 -1.936 1.00 16.56 H new ATOM 0 HB2 ASP A 52 1.696 -11.056 -3.448 1.00 21.05 H new ATOM 0 HB3 ASP A 52 1.831 -9.381 -3.946 1.00 21.05 H new ATOM 840 N GLY A 53 -0.918 -11.316 -3.092 1.00 15.00 N ATOM 841 CA GLY A 53 -1.788 -11.794 -4.121 1.00 11.77 C ATOM 842 C GLY A 53 -3.186 -12.060 -3.677 1.00 11.10 C ATOM 843 O GLY A 53 -3.956 -12.597 -4.472 1.00 11.25 O ATOM 0 H GLY A 53 -0.541 -12.048 -2.490 1.00 15.00 H new ATOM 0 HA2 GLY A 53 -1.810 -11.063 -4.929 1.00 11.77 H new ATOM 0 HA3 GLY A 53 -1.371 -12.712 -4.534 1.00 11.77 H new ATOM 847 N ARG A 54 -3.615 -11.642 -2.473 1.00 8.53 N ATOM 848 CA ARG A 54 -4.924 -11.794 -1.917 1.00 9.05 C ATOM 849 C ARG A 54 -5.579 -10.465 -2.080 1.00 8.96 C ATOM 850 O ARG A 54 -4.857 -9.479 -2.220 1.00 11.60 O ATOM 851 CB ARG A 54 -5.003 -12.182 -0.431 1.00 7.97 C ATOM 852 CG ARG A 54 -4.215 -13.443 -0.073 1.00 9.62 C ATOM 853 CD ARG A 54 -4.113 -13.784 1.415 1.00 12.20 C ATOM 854 NE ARG A 54 -3.117 -14.881 1.574 1.00 18.23 N ATOM 855 CZ ARG A 54 -3.443 -16.166 1.897 1.00 22.08 C ATOM 856 NH1 ARG A 54 -4.716 -16.659 1.915 1.00 23.38 N ATOM 857 NH2 ARG A 54 -2.419 -17.014 2.209 1.00 25.50 N ATOM 0 H ARG A 54 -2.988 -11.154 -1.833 1.00 8.53 H new ATOM 0 HA ARG A 54 -5.397 -12.626 -2.439 1.00 9.05 H new ATOM 0 HB2 ARG A 54 -4.633 -11.352 0.171 1.00 7.97 H new ATOM 0 HB3 ARG A 54 -6.048 -12.330 -0.160 1.00 7.97 H new ATOM 0 HG2 ARG A 54 -4.673 -14.289 -0.586 1.00 9.62 H new ATOM 0 HG3 ARG A 54 -3.205 -13.338 -0.469 1.00 9.62 H new ATOM 0 HD2 ARG A 54 -3.807 -12.907 1.986 1.00 12.20 H new ATOM 0 HD3 ARG A 54 -5.084 -14.093 1.802 1.00 12.20 H new ATOM 0 HE ARG A 54 -2.132 -14.658 1.433 1.00 18.23 H new ATOM 0 HH11 ARG A 54 -5.501 -16.053 1.676 1.00 23.38 H new ATOM 0 HH12 ARG A 54 -4.882 -17.633 2.167 1.00 23.38 H new ATOM 0 HH21 ARG A 54 -1.456 -16.678 2.195 1.00 25.50 H new ATOM 0 HH22 ARG A 54 -2.617 -17.983 2.457 1.00 25.50 H new ATOM 871 N THR A 55 -6.906 -10.439 -2.298 1.00 9.05 N ATOM 872 CA THR A 55 -7.563 -9.228 -2.682 1.00 9.03 C ATOM 873 C THR A 55 -7.884 -8.326 -1.541 1.00 8.15 C ATOM 874 O THR A 55 -7.733 -8.604 -0.352 1.00 5.91 O ATOM 875 CB THR A 55 -8.735 -9.376 -3.606 1.00 11.15 C ATOM 876 OG1 THR A 55 -9.911 -9.800 -2.931 1.00 11.95 O ATOM 877 CG2 THR A 55 -8.410 -10.240 -4.836 1.00 11.71 C ATOM 0 H THR A 55 -7.520 -11.249 -2.209 1.00 9.05 H new ATOM 0 HA THR A 55 -6.793 -8.741 -3.281 1.00 9.03 H new ATOM 0 HB THR A 55 -8.951 -8.378 -3.988 1.00 11.15 H new ATOM 0 HG1 THR A 55 -9.674 -10.451 -2.238 1.00 11.95 H new ATOM 0 HG21 THR A 55 -9.292 -10.315 -5.472 1.00 11.71 H new ATOM 0 HG22 THR A 55 -7.596 -9.782 -5.398 1.00 11.71 H new ATOM 0 HG23 THR A 55 -8.111 -11.237 -4.512 1.00 11.71 H new ATOM 885 N LEU A 56 -8.041 -7.029 -1.861 1.00 6.91 N ATOM 886 CA LEU A 56 -8.292 -6.019 -0.880 1.00 8.29 C ATOM 887 C LEU A 56 -9.548 -6.435 -0.194 1.00 8.05 C ATOM 888 O LEU A 56 -9.549 -6.334 1.032 1.00 10.17 O ATOM 889 CB LEU A 56 -8.390 -4.626 -1.525 1.00 6.60 C ATOM 890 CG LEU A 56 -7.120 -4.080 -2.198 1.00 7.73 C ATOM 891 CD1 LEU A 56 -7.460 -2.748 -2.887 1.00 8.64 C ATOM 892 CD2 LEU A 56 -5.956 -3.906 -1.207 1.00 9.85 C ATOM 0 H LEU A 56 -7.993 -6.676 -2.817 1.00 6.91 H new ATOM 0 HA LEU A 56 -7.477 -5.930 -0.161 1.00 8.29 H new ATOM 0 HB2 LEU A 56 -9.184 -4.653 -2.271 1.00 6.60 H new ATOM 0 HB3 LEU A 56 -8.698 -3.917 -0.756 1.00 6.60 H new ATOM 0 HG LEU A 56 -6.782 -4.807 -2.936 1.00 7.73 H new ATOM 0 HD11 LEU A 56 -6.567 -2.349 -3.369 1.00 8.64 H new ATOM 0 HD12 LEU A 56 -8.234 -2.913 -3.637 1.00 8.64 H new ATOM 0 HD13 LEU A 56 -7.820 -2.036 -2.145 1.00 8.64 H new ATOM 0 HD21 LEU A 56 -5.084 -3.518 -1.734 1.00 9.85 H new ATOM 0 HD22 LEU A 56 -6.247 -3.207 -0.423 1.00 9.85 H new ATOM 0 HD23 LEU A 56 -5.711 -4.870 -0.761 1.00 9.85 H new ATOM 904 N SER A 57 -10.559 -7.050 -0.834 1.00 8.92 N ATOM 905 CA SER A 57 -11.744 -7.587 -0.241 1.00 9.00 C ATOM 906 C SER A 57 -11.504 -8.792 0.602 1.00 9.44 C ATOM 907 O SER A 57 -12.273 -9.092 1.514 1.00 10.91 O ATOM 908 CB SER A 57 -12.879 -7.842 -1.246 1.00 10.32 C ATOM 909 OG SER A 57 -14.055 -8.335 -0.622 1.00 13.59 O ATOM 0 H SER A 57 -10.545 -7.181 -1.845 1.00 8.92 H new ATOM 0 HA SER A 57 -12.078 -6.792 0.426 1.00 9.00 H new ATOM 0 HB2 SER A 57 -13.111 -6.915 -1.771 1.00 10.32 H new ATOM 0 HB3 SER A 57 -12.542 -8.557 -1.996 1.00 10.32 H new ATOM 0 HG SER A 57 -14.748 -8.480 -1.299 1.00 13.59 H new ATOM 915 N ASP A 58 -10.498 -9.655 0.376 1.00 9.11 N ATOM 916 CA ASP A 58 -10.140 -10.799 1.156 1.00 7.91 C ATOM 917 C ASP A 58 -9.802 -10.430 2.559 1.00 9.12 C ATOM 918 O ASP A 58 -10.309 -11.076 3.475 1.00 8.61 O ATOM 919 CB ASP A 58 -8.904 -11.534 0.611 1.00 8.41 C ATOM 920 CG ASP A 58 -9.447 -12.370 -0.539 1.00 11.50 C ATOM 921 OD1 ASP A 58 -10.306 -13.248 -0.256 1.00 11.70 O ATOM 922 OD2 ASP A 58 -9.081 -12.048 -1.701 1.00 10.05 O ATOM 0 H ASP A 58 -9.880 -9.540 -0.427 1.00 9.11 H new ATOM 0 HA ASP A 58 -11.020 -11.441 1.109 1.00 7.91 H new ATOM 0 HB2 ASP A 58 -8.142 -10.833 0.270 1.00 8.41 H new ATOM 0 HB3 ASP A 58 -8.443 -12.159 1.375 1.00 8.41 H new ATOM 927 N TYR A 59 -8.824 -9.524 2.741 1.00 7.97 N ATOM 928 CA TYR A 59 -8.349 -9.102 4.022 1.00 8.45 C ATOM 929 C TYR A 59 -9.236 -8.088 4.658 1.00 10.98 C ATOM 930 O TYR A 59 -8.958 -7.630 5.766 1.00 12.95 O ATOM 931 CB TYR A 59 -6.993 -8.429 3.750 1.00 7.94 C ATOM 932 CG TYR A 59 -5.799 -9.318 3.787 1.00 6.91 C ATOM 933 CD1 TYR A 59 -5.581 -10.180 4.836 1.00 6.98 C ATOM 934 CD2 TYR A 59 -4.836 -9.233 2.809 1.00 4.59 C ATOM 935 CE1 TYR A 59 -4.510 -11.043 4.822 1.00 6.52 C ATOM 936 CE2 TYR A 59 -3.724 -10.042 2.824 1.00 5.39 C ATOM 937 CZ TYR A 59 -3.541 -10.935 3.853 1.00 6.76 C ATOM 938 OH TYR A 59 -2.383 -11.723 4.026 1.00 7.63 O ATOM 0 H TYR A 59 -8.345 -9.068 1.964 1.00 7.97 H new ATOM 0 HA TYR A 59 -8.301 -9.959 4.694 1.00 8.45 H new ATOM 0 HB2 TYR A 59 -7.037 -7.954 2.770 1.00 7.94 H new ATOM 0 HB3 TYR A 59 -6.852 -7.635 4.483 1.00 7.94 H new ATOM 0 HD1 TYR A 59 -6.257 -10.179 5.678 1.00 6.98 H new ATOM 0 HD2 TYR A 59 -4.956 -8.515 2.011 1.00 4.59 H new ATOM 0 HE1 TYR A 59 -4.430 -11.811 5.577 1.00 6.52 H new ATOM 0 HE2 TYR A 59 -2.996 -9.976 2.029 1.00 5.39 H new ATOM 0 HH TYR A 59 -2.615 -12.543 4.510 1.00 7.63 H new ATOM 948 N ASN A 60 -10.338 -7.710 3.985 1.00 12.38 N ATOM 949 CA ASN A 60 -11.283 -6.706 4.364 1.00 13.94 C ATOM 950 C ASN A 60 -10.840 -5.284 4.414 1.00 14.16 C ATOM 951 O ASN A 60 -11.111 -4.641 5.427 1.00 14.26 O ATOM 952 CB ASN A 60 -12.222 -7.081 5.523 1.00 19.23 C ATOM 953 CG ASN A 60 -12.970 -8.339 5.105 1.00 22.65 C ATOM 954 OD1 ASN A 60 -13.712 -8.409 4.127 1.00 25.45 O ATOM 955 ND2 ASN A 60 -12.760 -9.441 5.874 1.00 24.09 N ATOM 0 H ASN A 60 -10.588 -8.147 3.098 1.00 12.38 H new ATOM 0 HA ASN A 60 -11.887 -6.720 3.457 1.00 13.94 H new ATOM 0 HB2 ASN A 60 -11.655 -7.256 6.437 1.00 19.23 H new ATOM 0 HB3 ASN A 60 -12.919 -6.270 5.731 1.00 19.23 H new ATOM 0 HD21 ASN A 60 -13.217 -10.322 5.639 1.00 24.09 H new ATOM 0 HD22 ASN A 60 -12.145 -9.387 6.686 1.00 24.09 H new ATOM 962 N ILE A 61 -10.173 -4.767 3.367 1.00 11.08 N ATOM 963 CA ILE A 61 -9.674 -3.436 3.208 1.00 11.78 C ATOM 964 C ILE A 61 -10.705 -2.632 2.494 1.00 13.74 C ATOM 965 O ILE A 61 -11.084 -2.913 1.358 1.00 14.60 O ATOM 966 CB ILE A 61 -8.370 -3.418 2.465 1.00 11.80 C ATOM 967 CG1 ILE A 61 -7.470 -4.584 2.906 1.00 11.56 C ATOM 968 CG2 ILE A 61 -7.734 -2.031 2.660 1.00 13.29 C ATOM 969 CD1 ILE A 61 -6.012 -4.523 2.452 1.00 11.42 C ATOM 0 H ILE A 61 -9.963 -5.341 2.551 1.00 11.08 H new ATOM 0 HA ILE A 61 -9.478 -3.005 4.190 1.00 11.78 H new ATOM 0 HB ILE A 61 -8.523 -3.572 1.397 1.00 11.80 H new ATOM 0 HG12 ILE A 61 -7.487 -4.637 3.995 1.00 11.56 H new ATOM 0 HG13 ILE A 61 -7.905 -5.512 2.535 1.00 11.56 H new ATOM 0 HG21 ILE A 61 -6.783 -1.989 2.130 1.00 13.29 H new ATOM 0 HG22 ILE A 61 -8.403 -1.265 2.267 1.00 13.29 H new ATOM 0 HG23 ILE A 61 -7.565 -1.854 3.722 1.00 13.29 H new ATOM 0 HD11 ILE A 61 -5.478 -5.398 2.823 1.00 11.42 H new ATOM 0 HD12 ILE A 61 -5.970 -4.508 1.363 1.00 11.42 H new ATOM 0 HD13 ILE A 61 -5.546 -3.620 2.845 1.00 11.42 H new ATOM 981 N GLN A 62 -11.293 -1.702 3.267 1.00 13.97 N ATOM 982 CA GLN A 62 -12.417 -0.978 2.759 1.00 15.52 C ATOM 983 C GLN A 62 -11.980 0.327 2.190 1.00 13.94 C ATOM 984 O GLN A 62 -10.789 0.623 2.105 1.00 12.15 O ATOM 985 CB GLN A 62 -13.403 -0.723 3.912 1.00 19.53 C ATOM 986 CG GLN A 62 -13.795 -2.030 4.604 1.00 26.38 C ATOM 987 CD GLN A 62 -14.734 -1.854 5.789 1.00 30.61 C ATOM 988 OE1 GLN A 62 -14.948 -0.782 6.353 1.00 33.23 O ATOM 989 NE2 GLN A 62 -15.284 -2.994 6.286 1.00 32.71 N ATOM 0 H GLN A 62 -11.003 -1.456 4.213 1.00 13.97 H new ATOM 0 HA GLN A 62 -12.894 -1.562 1.972 1.00 15.52 H new ATOM 0 HB2 GLN A 62 -12.952 -0.046 4.637 1.00 19.53 H new ATOM 0 HB3 GLN A 62 -14.296 -0.230 3.528 1.00 19.53 H new ATOM 0 HG2 GLN A 62 -14.269 -2.686 3.874 1.00 26.38 H new ATOM 0 HG3 GLN A 62 -12.890 -2.533 4.944 1.00 26.38 H new ATOM 0 HE21 GLN A 62 -15.111 -3.887 5.824 1.00 32.71 H new ATOM 0 HE22 GLN A 62 -15.869 -2.956 7.121 1.00 32.71 H new ATOM 998 N LYS A 63 -12.977 1.188 1.917 1.00 11.73 N ATOM 999 CA LYS A 63 -12.697 2.508 1.443 1.00 11.97 C ATOM 1000 C LYS A 63 -12.142 3.326 2.557 1.00 10.41 C ATOM 1001 O LYS A 63 -12.469 3.140 3.729 1.00 9.59 O ATOM 1002 CB LYS A 63 -13.931 3.170 0.805 1.00 13.73 C ATOM 1003 CG LYS A 63 -14.975 3.713 1.782 1.00 16.98 C ATOM 1004 CD LYS A 63 -16.235 4.242 1.093 1.00 20.19 C ATOM 1005 CE LYS A 63 -17.038 3.166 0.360 1.00 23.42 C ATOM 1006 NZ LYS A 63 -18.273 3.686 -0.268 1.00 25.97 N ATOM 0 H LYS A 63 -13.968 0.973 2.023 1.00 11.73 H new ATOM 0 HA LYS A 63 -11.952 2.441 0.650 1.00 11.97 H new ATOM 0 HB2 LYS A 63 -13.593 3.990 0.171 1.00 13.73 H new ATOM 0 HB3 LYS A 63 -14.414 2.442 0.154 1.00 13.73 H new ATOM 0 HG2 LYS A 63 -15.255 2.923 2.479 1.00 16.98 H new ATOM 0 HG3 LYS A 63 -14.529 4.514 2.371 1.00 16.98 H new ATOM 0 HD2 LYS A 63 -16.874 4.714 1.839 1.00 20.19 H new ATOM 0 HD3 LYS A 63 -15.950 5.017 0.381 1.00 20.19 H new ATOM 0 HE2 LYS A 63 -16.410 2.714 -0.408 1.00 23.42 H new ATOM 0 HE3 LYS A 63 -17.301 2.376 1.063 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 -18.772 2.910 -0.748 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 -18.890 4.093 0.464 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 -18.027 4.421 -0.962 1.00 25.97 H new ATOM 1020 N GLU A 64 -11.223 4.238 2.192 1.00 10.04 N ATOM 1021 CA GLU A 64 -10.710 5.241 3.072 1.00 10.94 C ATOM 1022 C GLU A 64 -9.792 4.572 4.037 1.00 9.74 C ATOM 1023 O GLU A 64 -9.726 4.919 5.215 1.00 9.42 O ATOM 1024 CB GLU A 64 -11.789 6.169 3.654 1.00 18.31 C ATOM 1025 CG GLU A 64 -12.381 6.971 2.493 1.00 24.16 C ATOM 1026 CD GLU A 64 -13.084 8.214 3.021 1.00 29.00 C ATOM 1027 OE1 GLU A 64 -14.145 8.168 3.699 1.00 31.72 O ATOM 1028 OE2 GLU A 64 -12.685 9.303 2.527 1.00 32.61 O ATOM 0 H GLU A 64 -10.824 4.278 1.254 1.00 10.04 H new ATOM 0 HA GLU A 64 -10.116 5.972 2.524 1.00 10.94 H new ATOM 0 HB2 GLU A 64 -12.565 5.589 4.154 1.00 18.31 H new ATOM 0 HB3 GLU A 64 -11.359 6.836 4.401 1.00 18.31 H new ATOM 0 HG2 GLU A 64 -11.591 7.258 1.799 1.00 24.16 H new ATOM 0 HG3 GLU A 64 -13.086 6.354 1.936 1.00 24.16 H new ATOM 1035 N SER A 65 -9.133 3.475 3.623 1.00 6.85 N ATOM 1036 CA SER A 65 -8.385 2.629 4.501 1.00 6.90 C ATOM 1037 C SER A 65 -6.984 3.133 4.552 1.00 4.72 C ATOM 1038 O SER A 65 -6.196 3.101 3.608 1.00 3.91 O ATOM 1039 CB SER A 65 -8.358 1.136 4.133 1.00 7.28 C ATOM 1040 OG SER A 65 -9.590 0.560 4.540 1.00 10.56 O ATOM 0 H SER A 65 -9.120 3.168 2.651 1.00 6.85 H new ATOM 0 HA SER A 65 -8.896 2.677 5.463 1.00 6.90 H new ATOM 0 HB2 SER A 65 -8.215 1.011 3.060 1.00 7.28 H new ATOM 0 HB3 SER A 65 -7.523 0.637 4.626 1.00 7.28 H new ATOM 0 HG SER A 65 -10.203 0.524 3.776 1.00 10.56 H new ATOM 1046 N THR A 66 -6.519 3.575 5.734 1.00 4.48 N ATOM 1047 CA THR A 66 -5.135 3.799 6.014 1.00 3.80 C ATOM 1048 C THR A 66 -4.342 2.546 6.158 1.00 4.60 C ATOM 1049 O THR A 66 -4.572 1.803 7.111 1.00 5.33 O ATOM 1050 CB THR A 66 -4.876 4.561 7.280 1.00 2.85 C ATOM 1051 OG1 THR A 66 -5.600 5.783 7.272 1.00 2.15 O ATOM 1052 CG2 THR A 66 -3.410 5.025 7.263 1.00 3.40 C ATOM 0 H THR A 66 -7.130 3.784 6.524 1.00 4.48 H new ATOM 0 HA THR A 66 -4.826 4.373 5.141 1.00 3.80 H new ATOM 0 HB THR A 66 -5.141 3.921 8.122 1.00 2.85 H new ATOM 0 HG1 THR A 66 -5.426 6.272 8.103 1.00 2.15 H new ATOM 0 HG21 THR A 66 -3.194 5.583 8.174 1.00 3.40 H new ATOM 0 HG22 THR A 66 -2.754 4.156 7.206 1.00 3.40 H new ATOM 0 HG23 THR A 66 -3.241 5.665 6.397 1.00 3.40 H new ATOM 1060 N LEU A 67 -3.463 2.167 5.214 1.00 4.17 N ATOM 1061 CA LEU A 67 -2.528 1.085 5.210 1.00 3.85 C ATOM 1062 C LEU A 67 -1.250 1.749 5.590 1.00 3.80 C ATOM 1063 O LEU A 67 -1.086 2.968 5.569 1.00 5.54 O ATOM 1064 CB LEU A 67 -2.355 0.441 3.824 1.00 7.18 C ATOM 1065 CG LEU A 67 -3.411 -0.620 3.468 1.00 9.67 C ATOM 1066 CD1 LEU A 67 -4.724 0.113 3.147 1.00 11.66 C ATOM 1067 CD2 LEU A 67 -3.030 -1.518 2.280 1.00 8.12 C ATOM 0 H LEU A 67 -3.404 2.691 4.341 1.00 4.17 H new ATOM 0 HA LEU A 67 -2.853 0.281 5.870 1.00 3.85 H new ATOM 0 HB2 LEU A 67 -2.381 1.226 3.069 1.00 7.18 H new ATOM 0 HB3 LEU A 67 -1.368 -0.018 3.773 1.00 7.18 H new ATOM 0 HG LEU A 67 -3.503 -1.286 4.326 1.00 9.67 H new ATOM 0 HD11 LEU A 67 -5.494 -0.615 2.890 1.00 11.66 H new ATOM 0 HD12 LEU A 67 -5.043 0.686 4.017 1.00 11.66 H new ATOM 0 HD13 LEU A 67 -4.568 0.788 2.305 1.00 11.66 H new ATOM 0 HD21 LEU A 67 -3.829 -2.237 2.097 1.00 8.12 H new ATOM 0 HD22 LEU A 67 -2.884 -0.904 1.392 1.00 8.12 H new ATOM 0 HD23 LEU A 67 -2.107 -2.051 2.508 1.00 8.12 H new ATOM 1079 N HIS A 68 -0.238 0.939 5.952 1.00 2.94 N ATOM 1080 CA HIS A 68 1.065 1.381 6.340 1.00 4.17 C ATOM 1081 C HIS A 68 2.157 0.834 5.486 1.00 5.32 C ATOM 1082 O HIS A 68 2.099 -0.352 5.166 1.00 7.70 O ATOM 1083 CB HIS A 68 1.246 1.014 7.823 1.00 5.57 C ATOM 1084 CG HIS A 68 0.419 1.851 8.752 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.138 3.202 8.712 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.361 1.398 9.770 1.00 12.79 C ATOM 1087 CE1 HIS A 68 -0.765 3.505 9.683 1.00 14.75 C ATOM 1088 NE2 HIS A 68 -1.020 2.430 10.406 1.00 16.30 N ATOM 0 H HIS A 68 -0.335 -0.076 5.975 1.00 2.94 H new ATOM 0 HA HIS A 68 1.137 2.459 6.199 1.00 4.17 H new ATOM 0 HB2 HIS A 68 0.986 -0.035 7.964 1.00 5.57 H new ATOM 0 HB3 HIS A 68 2.297 1.121 8.090 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -0.453 0.358 10.047 1.00 12.79 H new ATOM 0 HE1 HIS A 68 -1.207 4.478 9.839 1.00 14.75 H new ATOM 0 HE2 HIS A 68 -1.584 2.374 11.254 1.00 16.30 H new ATOM 1096 N LEU A 69 3.162 1.653 5.126 1.00 5.29 N ATOM 1097 CA LEU A 69 4.269 1.283 4.301 1.00 3.97 C ATOM 1098 C LEU A 69 5.441 1.087 5.200 1.00 5.07 C ATOM 1099 O LEU A 69 5.824 1.971 5.965 1.00 4.34 O ATOM 1100 CB LEU A 69 4.500 2.437 3.310 1.00 6.08 C ATOM 1101 CG LEU A 69 5.508 2.150 2.184 1.00 7.37 C ATOM 1102 CD1 LEU A 69 5.082 1.077 1.168 1.00 9.96 C ATOM 1103 CD2 LEU A 69 5.690 3.465 1.406 1.00 6.87 C ATOM 0 H LEU A 69 3.203 2.626 5.428 1.00 5.29 H new ATOM 0 HA LEU A 69 4.099 0.364 3.739 1.00 3.97 H new ATOM 0 HB2 LEU A 69 3.544 2.703 2.859 1.00 6.08 H new ATOM 0 HB3 LEU A 69 4.843 3.309 3.868 1.00 6.08 H new ATOM 0 HG LEU A 69 6.409 1.770 2.665 1.00 7.37 H new ATOM 0 HD11 LEU A 69 5.864 0.954 0.419 1.00 9.96 H new ATOM 0 HD12 LEU A 69 4.922 0.130 1.684 1.00 9.96 H new ATOM 0 HD13 LEU A 69 4.157 1.385 0.680 1.00 9.96 H new ATOM 0 HD21 LEU A 69 6.400 3.312 0.593 1.00 6.87 H new ATOM 0 HD22 LEU A 69 4.731 3.781 0.996 1.00 6.87 H new ATOM 0 HD23 LEU A 69 6.069 4.236 2.077 1.00 6.87 H new ATOM 1115 N VAL A 70 6.055 -0.109 5.203 1.00 4.29 N ATOM 1116 CA VAL A 70 7.295 -0.258 5.900 1.00 6.26 C ATOM 1117 C VAL A 70 8.291 -0.600 4.846 1.00 9.22 C ATOM 1118 O VAL A 70 8.095 -1.486 4.015 1.00 9.36 O ATOM 1119 CB VAL A 70 7.330 -1.234 7.039 1.00 8.69 C ATOM 1120 CG1 VAL A 70 8.760 -1.694 7.369 1.00 9.76 C ATOM 1121 CG2 VAL A 70 6.667 -0.427 8.168 1.00 8.54 C ATOM 0 H VAL A 70 5.708 -0.949 4.739 1.00 4.29 H new ATOM 0 HA VAL A 70 7.506 0.675 6.424 1.00 6.26 H new ATOM 0 HB VAL A 70 6.819 -2.175 6.835 1.00 8.69 H new ATOM 0 HG11 VAL A 70 8.733 -2.399 8.200 1.00 9.76 H new ATOM 0 HG12 VAL A 70 9.197 -2.179 6.496 1.00 9.76 H new ATOM 0 HG13 VAL A 70 9.365 -0.831 7.646 1.00 9.76 H new ATOM 0 HG21 VAL A 70 6.628 -1.033 9.073 1.00 8.54 H new ATOM 0 HG22 VAL A 70 7.248 0.475 8.360 1.00 8.54 H new ATOM 0 HG23 VAL A 70 5.655 -0.151 7.872 1.00 8.54 H new ATOM 1131 N LEU A 71 9.432 0.111 4.864 1.00 12.71 N ATOM 1132 CA LEU A 71 10.455 -0.084 3.883 1.00 16.06 C ATOM 1133 C LEU A 71 11.581 -0.847 4.492 1.00 18.09 C ATOM 1134 O LEU A 71 11.946 -0.666 5.652 1.00 19.26 O ATOM 1135 CB LEU A 71 11.076 1.211 3.333 1.00 17.10 C ATOM 1136 CG LEU A 71 10.204 2.202 2.545 1.00 19.37 C ATOM 1137 CD1 LEU A 71 10.955 3.448 2.044 1.00 19.57 C ATOM 1138 CD2 LEU A 71 9.534 1.479 1.364 1.00 17.51 C ATOM 0 H LEU A 71 9.647 0.824 5.561 1.00 12.71 H new ATOM 0 HA LEU A 71 9.960 -0.603 3.062 1.00 16.06 H new ATOM 0 HB2 LEU A 71 11.501 1.752 4.178 1.00 17.10 H new ATOM 0 HB3 LEU A 71 11.907 0.925 2.688 1.00 17.10 H new ATOM 0 HG LEU A 71 9.455 2.570 3.247 1.00 19.37 H new ATOM 0 HD11 LEU A 71 10.266 4.093 1.499 1.00 19.57 H new ATOM 0 HD12 LEU A 71 11.365 3.992 2.895 1.00 19.57 H new ATOM 0 HD13 LEU A 71 11.766 3.143 1.383 1.00 19.57 H new ATOM 0 HD21 LEU A 71 8.917 2.185 0.808 1.00 17.51 H new ATOM 0 HD22 LEU A 71 10.300 1.070 0.706 1.00 17.51 H new ATOM 0 HD23 LEU A 71 8.909 0.669 1.740 1.00 17.51 H new ATOM 1150 N ARG A 72 12.218 -1.718 3.689 1.00 21.47 N ATOM 1151 CA ARG A 72 13.368 -2.475 4.072 1.00 25.83 C ATOM 1152 C ARG A 72 14.641 -1.702 4.019 1.00 27.74 C ATOM 1153 O ARG A 72 14.813 -0.915 3.090 1.00 30.65 O ATOM 1154 CB ARG A 72 13.374 -3.782 3.261 1.00 28.49 C ATOM 1155 CG ARG A 72 14.505 -4.739 3.644 1.00 31.79 C ATOM 1156 CD ARG A 72 14.643 -6.068 2.898 1.00 34.05 C ATOM 1157 NE ARG A 72 14.813 -5.661 1.475 1.00 35.08 N ATOM 1158 CZ ARG A 72 14.171 -6.174 0.384 1.00 34.67 C ATOM 1159 NH1 ARG A 72 13.379 -7.286 0.374 1.00 35.02 N ATOM 1160 NH2 ARG A 72 14.271 -5.535 -0.818 1.00 34.97 N ATOM 0 H ARG A 72 11.918 -1.902 2.732 1.00 21.47 H new ATOM 0 HA ARG A 72 13.300 -2.728 5.130 1.00 25.83 H new ATOM 0 HB2 ARG A 72 12.419 -4.289 3.399 1.00 28.49 H new ATOM 0 HB3 ARG A 72 13.457 -3.541 2.201 1.00 28.49 H new ATOM 0 HG2 ARG A 72 15.445 -4.199 3.529 1.00 31.79 H new ATOM 0 HG3 ARG A 72 14.396 -4.968 4.704 1.00 31.79 H new ATOM 0 HD2 ARG A 72 15.499 -6.640 3.255 1.00 34.05 H new ATOM 0 HD3 ARG A 72 13.762 -6.695 3.032 1.00 34.05 H new ATOM 0 HE ARG A 72 15.485 -4.915 1.295 1.00 35.08 H new ATOM 0 HH11 ARG A 72 13.226 -7.811 1.235 1.00 35.02 H new ATOM 0 HH12 ARG A 72 12.941 -7.592 -0.495 1.00 35.02 H new ATOM 0 HH21 ARG A 72 14.822 -4.680 -0.897 1.00 34.97 H new ATOM 0 HH22 ARG A 72 13.794 -5.912 -1.637 1.00 34.97 H new ATOM 1174 N LEU A 73 15.560 -1.946 4.970 1.00 28.93 N ATOM 1175 CA LEU A 73 16.917 -1.506 5.071 1.00 30.76 C ATOM 1176 C LEU A 73 17.776 -2.413 4.259 1.00 32.18 C ATOM 1177 O LEU A 73 18.338 -3.427 4.668 1.00 32.31 O ATOM 1178 CB LEU A 73 17.485 -1.480 6.500 1.00 30.53 C ATOM 1179 CG LEU A 73 18.864 -0.896 6.851 1.00 30.16 C ATOM 1180 CD1 LEU A 73 19.021 0.542 6.328 1.00 29.11 C ATOM 1181 CD2 LEU A 73 19.180 -1.053 8.348 1.00 29.57 C ATOM 0 H LEU A 73 15.314 -2.528 5.771 1.00 28.93 H new ATOM 0 HA LEU A 73 16.920 -0.477 4.712 1.00 30.76 H new ATOM 0 HB2 LEU A 73 16.759 -0.942 7.110 1.00 30.53 H new ATOM 0 HB3 LEU A 73 17.491 -2.513 6.848 1.00 30.53 H new ATOM 0 HG LEU A 73 19.623 -1.480 6.329 1.00 30.16 H new ATOM 0 HD11 LEU A 73 20.008 0.921 6.595 1.00 29.11 H new ATOM 0 HD12 LEU A 73 18.911 0.549 5.244 1.00 29.11 H new ATOM 0 HD13 LEU A 73 18.256 1.177 6.774 1.00 29.11 H new ATOM 0 HD21 LEU A 73 20.162 -0.629 8.559 1.00 29.57 H new ATOM 0 HD22 LEU A 73 18.425 -0.531 8.936 1.00 29.57 H new ATOM 0 HD23 LEU A 73 19.177 -2.111 8.612 1.00 29.57 H new ATOM 1193 N ARG A 74 17.894 -2.057 2.967 1.00 33.82 N ATOM 1194 CA ARG A 74 18.901 -2.630 2.128 1.00 35.33 C ATOM 1195 C ARG A 74 19.573 -1.477 1.464 1.00 36.22 C ATOM 1196 O ARG A 74 20.655 -0.997 1.799 1.00 36.70 O ATOM 1197 CB ARG A 74 18.344 -3.683 1.155 1.00 36.91 C ATOM 1198 CG ARG A 74 19.365 -4.348 0.230 1.00 38.62 C ATOM 1199 CD ARG A 74 18.747 -5.426 -0.662 1.00 39.75 C ATOM 1200 NE ARG A 74 18.245 -6.537 0.195 1.00 41.13 N ATOM 1201 CZ ARG A 74 17.552 -7.626 -0.250 1.00 41.91 C ATOM 1202 NH1 ARG A 74 17.041 -7.721 -1.512 1.00 42.75 N ATOM 1203 NH2 ARG A 74 17.230 -8.552 0.699 1.00 41.93 N ATOM 0 H ARG A 74 17.294 -1.374 2.504 1.00 33.82 H new ATOM 0 HA ARG A 74 19.624 -3.205 2.706 1.00 35.33 H new ATOM 0 HB2 ARG A 74 17.850 -4.461 1.737 1.00 36.91 H new ATOM 0 HB3 ARG A 74 17.579 -3.211 0.539 1.00 36.91 H new ATOM 0 HG2 ARG A 74 19.829 -3.587 -0.397 1.00 38.62 H new ATOM 0 HG3 ARG A 74 20.158 -4.792 0.832 1.00 38.62 H new ATOM 0 HD2 ARG A 74 17.931 -5.006 -1.250 1.00 39.75 H new ATOM 0 HD3 ARG A 74 19.488 -5.801 -1.368 1.00 39.75 H new ATOM 0 HE ARG A 74 18.435 -6.479 1.196 1.00 41.13 H new ATOM 0 HH11 ARG A 74 17.170 -6.955 -2.173 1.00 42.75 H new ATOM 0 HH12 ARG A 74 16.531 -8.558 -1.794 1.00 42.75 H new ATOM 0 HH21 ARG A 74 17.507 -8.405 1.670 1.00 41.93 H new ATOM 0 HH22 ARG A 74 16.712 -9.391 0.438 1.00 41.93 H new ATOM 1217 N GLY A 75 18.838 -0.956 0.465 1.00 36.31 N ATOM 1218 CA GLY A 75 19.336 0.095 -0.366 1.00 36.07 C ATOM 1219 C GLY A 75 18.768 0.327 -1.724 1.00 36.16 C ATOM 1220 O GLY A 75 18.166 -0.543 -2.352 1.00 36.26 O ATOM 0 H GLY A 75 17.894 -1.265 0.232 1.00 36.31 H new ATOM 0 HA2 GLY A 75 19.224 1.025 0.191 1.00 36.07 H new ATOM 0 HA3 GLY A 75 20.405 -0.075 -0.491 1.00 36.07 H new ATOM 1224 N GLY A 76 19.136 1.517 -2.231 1.00 36.05 N ATOM 1225 CA GLY A 76 18.668 2.045 -3.474 1.00 36.19 C ATOM 1226 C GLY A 76 18.577 3.564 -3.440 1.00 36.20 C ATOM 1227 O GLY A 76 19.170 4.168 -4.373 1.00 36.13 O ATOM 1228 OXT GLY A 76 17.932 4.198 -2.563 1.00 36.27 O ATOM 0 H GLY A 76 19.789 2.138 -1.753 1.00 36.05 H new ATOM 0 HA2 GLY A 76 19.340 1.738 -4.276 1.00 36.19 H new ATOM 0 HA3 GLY A 76 17.688 1.626 -3.702 1.00 36.19 H new TER 1232 GLY A 76