USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 137:sc= -2.2! USER MOD Set 1.2: A 35 CYS SG : rot 57:sc= 0.384 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0324 X(o=-2.8,f=-3.1) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -1.06 K(o=-2.8,f=-6.1) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -4.19! C(o=-8.1!,f=-3.8!) USER MOD Set 2.2: A 38 SER OG : rot -159:sc= -3.87! USER MOD Set 3.1: A 4 CYS SG : rot 151:sc= 0.593 USER MOD Set 3.2: A 7 CYS SG : rot 124:sc= 0.217 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -2.86! X(o=-2.1!,f=-1.8) USER MOD Set 3.4: A 24 HIS : no HE2:sc= -0.0265 K(o=-2.1,f=-3.9) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.437 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 79:sc= 0.0938 USER MOD Single : A 25 THR OG1 : rot -124:sc= -0.327! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -0.599 X(o=-0.6,f=-0.6) USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= -0.496 (180deg=-1.48!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= 0 K(o=0,f=-1.7!) USER MOD Single : A 46 THR OG1 : rot 78:sc= 0.61 USER MOD Single : A 47 LYS NZ :NH3+ 167:sc= -0.291 (180deg=-0.881) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 165:sc= -0.19 (180deg=-0.802) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ -147:sc= -0.136 (180deg=-0.849) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.276 -2.368 -9.769 1.00 0.00 N ATOM 26 CA TYR A 2 -12.292 -1.722 -8.902 1.00 0.00 C ATOM 27 C TYR A 2 -13.650 -2.400 -9.052 1.00 0.00 C ATOM 28 O TYR A 2 -14.655 -1.738 -9.251 1.00 0.00 O ATOM 29 CB TYR A 2 -12.432 -0.263 -9.334 1.00 0.00 C ATOM 30 CG TYR A 2 -11.097 0.457 -9.145 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.723 0.921 -7.902 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.254 0.663 -10.218 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.524 1.583 -7.733 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.055 1.325 -10.050 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.681 1.791 -8.805 1.00 0.00 C ATOM 36 OH TYR A 2 -7.481 2.452 -8.636 1.00 0.00 O ATOM 0 HA TYR A 2 -11.972 -1.803 -7.863 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.741 -0.210 -10.378 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.208 0.228 -8.747 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.373 0.765 -7.054 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.535 0.303 -11.197 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.243 1.941 -6.754 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.405 1.480 -10.898 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.015 2.508 -9.496 1.00 0.00 H new ATOM 46 N ILE A 3 -13.652 -3.705 -8.957 1.00 0.00 N ATOM 47 CA ILE A 3 -14.927 -4.462 -9.088 1.00 0.00 C ATOM 48 C ILE A 3 -15.263 -5.165 -7.778 1.00 0.00 C ATOM 49 O ILE A 3 -14.593 -6.104 -7.395 1.00 0.00 O ATOM 50 CB ILE A 3 -14.744 -5.520 -10.178 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.004 -4.914 -11.364 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.131 -5.981 -10.652 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.069 -5.885 -12.546 1.00 0.00 C ATOM 0 H ILE A 3 -12.823 -4.277 -8.794 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.734 -3.774 -9.339 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.173 -6.359 -9.780 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.451 -3.958 -11.638 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.966 -4.715 -11.098 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.017 -6.736 -11.430 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.680 -6.406 -9.812 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.681 -5.129 -11.051 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.541 -5.457 -13.398 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.602 -6.830 -12.267 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.110 -6.061 -12.816 1.00 0.00 H new ATOM 65 N CYS A 4 -16.293 -4.709 -7.103 1.00 0.00 N ATOM 66 CA CYS A 4 -16.645 -5.372 -5.823 1.00 0.00 C ATOM 67 C CYS A 4 -16.848 -6.862 -6.029 1.00 0.00 C ATOM 68 O CYS A 4 -17.775 -7.283 -6.694 1.00 0.00 O ATOM 69 CB CYS A 4 -17.941 -4.780 -5.250 1.00 0.00 C ATOM 70 SG CYS A 4 -18.643 -5.638 -3.822 1.00 0.00 S ATOM 0 H CYS A 4 -16.886 -3.927 -7.380 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.822 -5.206 -5.128 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.750 -3.744 -4.968 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.690 -4.762 -6.042 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.302 -4.791 -3.088 1.00 0.00 H new ATOM 75 N GLU A 5 -15.978 -7.630 -5.453 1.00 0.00 N ATOM 76 CA GLU A 5 -16.090 -9.097 -5.595 1.00 0.00 C ATOM 77 C GLU A 5 -17.409 -9.616 -5.021 1.00 0.00 C ATOM 78 O GLU A 5 -17.815 -10.725 -5.307 1.00 0.00 O ATOM 79 CB GLU A 5 -14.929 -9.746 -4.826 1.00 0.00 C ATOM 80 CG GLU A 5 -13.604 -9.359 -5.489 1.00 0.00 C ATOM 81 CD GLU A 5 -13.526 -9.999 -6.877 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.455 -11.217 -6.908 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.539 -9.235 -7.828 1.00 0.00 O ATOM 0 H GLU A 5 -15.193 -7.304 -4.889 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.056 -9.349 -6.655 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -14.938 -9.418 -3.786 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.043 -10.830 -4.820 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.529 -8.275 -5.571 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -12.767 -9.691 -4.875 1.00 0.00 H new ATOM 90 N GLU A 6 -18.056 -8.808 -4.221 1.00 0.00 N ATOM 91 CA GLU A 6 -19.336 -9.247 -3.632 1.00 0.00 C ATOM 92 C GLU A 6 -20.511 -8.920 -4.552 1.00 0.00 C ATOM 93 O GLU A 6 -21.145 -9.808 -5.088 1.00 0.00 O ATOM 94 CB GLU A 6 -19.526 -8.517 -2.295 1.00 0.00 C ATOM 95 CG GLU A 6 -20.459 -9.336 -1.405 1.00 0.00 C ATOM 96 CD GLU A 6 -19.708 -10.562 -0.881 1.00 0.00 C ATOM 97 OE1 GLU A 6 -18.803 -10.345 -0.092 1.00 0.00 O ATOM 98 OE2 GLU A 6 -20.081 -11.646 -1.299 1.00 0.00 O ATOM 0 H GLU A 6 -17.749 -7.872 -3.957 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.308 -10.327 -3.489 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.563 -8.378 -1.803 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.944 -7.525 -2.465 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.813 -8.728 -0.572 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.338 -9.647 -1.969 1.00 0.00 H new ATOM 105 N CYS A 7 -20.781 -7.653 -4.720 1.00 0.00 N ATOM 106 CA CYS A 7 -21.912 -7.264 -5.603 1.00 0.00 C ATOM 107 C CYS A 7 -21.505 -7.357 -7.063 1.00 0.00 C ATOM 108 O CYS A 7 -22.196 -7.946 -7.870 1.00 0.00 O ATOM 109 CB CYS A 7 -22.294 -5.807 -5.317 1.00 0.00 C ATOM 110 SG CYS A 7 -22.416 -5.294 -3.605 1.00 0.00 S ATOM 0 H CYS A 7 -20.273 -6.881 -4.289 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.748 -7.936 -5.409 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.560 -5.167 -5.807 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.255 -5.613 -5.794 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.636 -4.274 -3.401 1.00 0.00 H new ATOM 115 N GLY A 8 -20.380 -6.761 -7.369 1.00 0.00 N ATOM 116 CA GLY A 8 -19.881 -6.782 -8.771 1.00 0.00 C ATOM 117 C GLY A 8 -19.941 -5.373 -9.365 1.00 0.00 C ATOM 118 O GLY A 8 -19.832 -5.196 -10.561 1.00 0.00 O ATOM 0 H GLY A 8 -19.788 -6.261 -6.706 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.857 -7.154 -8.796 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.483 -7.465 -9.370 1.00 0.00 H new ATOM 122 N ILE A 9 -20.116 -4.394 -8.509 1.00 0.00 N ATOM 123 CA ILE A 9 -20.185 -3.001 -9.007 1.00 0.00 C ATOM 124 C ILE A 9 -18.917 -2.650 -9.780 1.00 0.00 C ATOM 125 O ILE A 9 -17.825 -2.823 -9.285 1.00 0.00 O ATOM 126 CB ILE A 9 -20.341 -2.050 -7.803 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.887 -0.702 -8.274 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.960 -1.806 -7.156 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.352 -0.849 -8.718 1.00 0.00 C ATOM 0 H ILE A 9 -20.212 -4.506 -7.500 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.038 -2.898 -9.678 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.025 -2.503 -7.085 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.815 0.029 -7.469 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.285 -0.326 -9.101 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.071 -1.134 -6.305 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.544 -2.755 -6.817 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.289 -1.357 -7.888 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.730 0.118 -9.051 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.414 -1.565 -9.538 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.952 -1.204 -7.880 1.00 0.00 H new ATOM 141 N ARG A 10 -19.088 -2.174 -10.986 1.00 0.00 N ATOM 142 CA ARG A 10 -17.901 -1.808 -11.803 1.00 0.00 C ATOM 143 C ARG A 10 -17.688 -0.298 -11.815 1.00 0.00 C ATOM 144 O ARG A 10 -18.404 0.422 -12.482 1.00 0.00 O ATOM 145 CB ARG A 10 -18.151 -2.283 -13.247 1.00 0.00 C ATOM 146 CG ARG A 10 -16.865 -2.129 -14.073 1.00 0.00 C ATOM 147 CD ARG A 10 -16.881 -3.136 -15.225 1.00 0.00 C ATOM 148 NE ARG A 10 -18.051 -2.854 -16.102 1.00 0.00 N ATOM 149 CZ ARG A 10 -18.706 -3.849 -16.636 1.00 0.00 C ATOM 150 NH1 ARG A 10 -18.256 -4.380 -17.740 1.00 0.00 N ATOM 151 NH2 ARG A 10 -19.787 -4.281 -16.046 1.00 0.00 N ATOM 0 H ARG A 10 -19.992 -2.025 -11.435 1.00 0.00 H new ATOM 0 HA ARG A 10 -17.015 -2.278 -11.376 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.472 -3.325 -13.247 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.956 -1.702 -13.697 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.789 -1.114 -14.463 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.992 -2.294 -13.442 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -15.956 -3.067 -15.798 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -16.939 -4.152 -14.835 1.00 0.00 H new ATOM 0 HE ARG A 10 -18.338 -1.892 -16.284 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.406 -4.017 -18.171 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -18.754 -5.158 -18.172 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -20.107 -3.842 -15.183 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -20.312 -5.057 -16.448 1.00 0.00 H new ATOM 178 N LYS A 12 -14.785 2.349 -12.612 1.00 0.00 N ATOM 179 CA LYS A 12 -13.412 2.639 -13.088 1.00 0.00 C ATOM 180 C LYS A 12 -12.733 3.745 -12.275 1.00 0.00 C ATOM 181 O LYS A 12 -11.685 4.227 -12.662 1.00 0.00 O ATOM 182 CB LYS A 12 -13.501 3.098 -14.552 1.00 0.00 C ATOM 183 CG LYS A 12 -13.918 1.913 -15.428 1.00 0.00 C ATOM 184 CD LYS A 12 -13.750 2.295 -16.901 1.00 0.00 C ATOM 185 CE LYS A 12 -14.133 1.100 -17.779 1.00 0.00 C ATOM 186 NZ LYS A 12 -13.539 1.240 -19.138 1.00 0.00 N ATOM 0 HA LYS A 12 -12.817 1.732 -12.978 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.224 3.908 -14.648 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.538 3.488 -14.882 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.309 1.040 -15.194 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.954 1.642 -15.226 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.378 3.153 -17.140 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.719 2.590 -17.097 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.786 0.176 -17.317 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -15.218 1.030 -17.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -13.808 0.422 -19.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -13.891 2.112 -19.582 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -12.503 1.284 -19.061 1.00 0.00 H new ATOM 200 N LYS A 13 -13.335 4.129 -11.168 1.00 0.00 N ATOM 201 CA LYS A 13 -12.718 5.206 -10.332 1.00 0.00 C ATOM 202 C LYS A 13 -12.678 4.798 -8.833 1.00 0.00 C ATOM 203 O LYS A 13 -13.590 4.152 -8.355 1.00 0.00 O ATOM 204 CB LYS A 13 -13.591 6.463 -10.474 1.00 0.00 C ATOM 205 CG LYS A 13 -13.344 7.092 -11.847 1.00 0.00 C ATOM 206 CD LYS A 13 -14.174 8.371 -11.972 1.00 0.00 C ATOM 207 CE LYS A 13 -14.134 8.855 -13.423 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.283 10.337 -13.484 1.00 0.00 N ATOM 0 H LYS A 13 -14.213 3.748 -10.815 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.696 5.382 -10.668 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.644 6.204 -10.363 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.354 7.177 -9.685 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.285 7.318 -11.971 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.615 6.390 -12.636 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -15.203 8.182 -11.667 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -13.781 9.141 -11.308 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.192 8.559 -13.885 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.932 8.380 -13.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.254 10.648 -14.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.193 10.612 -13.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.507 10.786 -12.957 1.00 0.00 H new ATOM 222 N PRO A 14 -11.614 5.183 -8.106 1.00 0.00 N ATOM 223 CA PRO A 14 -11.499 4.839 -6.679 1.00 0.00 C ATOM 224 C PRO A 14 -12.627 5.453 -5.856 1.00 0.00 C ATOM 225 O PRO A 14 -13.472 4.749 -5.355 1.00 0.00 O ATOM 226 CB PRO A 14 -10.158 5.452 -6.227 1.00 0.00 C ATOM 227 CG PRO A 14 -9.596 6.272 -7.421 1.00 0.00 C ATOM 228 CD PRO A 14 -10.473 5.958 -8.641 1.00 0.00 C ATOM 0 HA PRO A 14 -11.553 3.760 -6.536 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.302 6.092 -5.356 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.457 4.670 -5.935 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.615 7.339 -7.198 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.557 6.006 -7.615 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.811 6.872 -9.129 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.921 5.384 -9.386 1.00 0.00 H new ATOM 236 N SER A 15 -12.605 6.761 -5.732 1.00 0.00 N ATOM 237 CA SER A 15 -13.665 7.460 -4.943 1.00 0.00 C ATOM 238 C SER A 15 -15.009 6.744 -5.053 1.00 0.00 C ATOM 239 O SER A 15 -15.727 6.614 -4.080 1.00 0.00 O ATOM 240 CB SER A 15 -13.817 8.885 -5.495 1.00 0.00 C ATOM 241 OG SER A 15 -14.441 8.704 -6.758 1.00 0.00 O ATOM 0 H SER A 15 -11.899 7.371 -6.143 1.00 0.00 H new ATOM 0 HA SER A 15 -13.370 7.469 -3.894 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.425 9.505 -4.836 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.850 9.379 -5.595 1.00 0.00 H new ATOM 0 HG SER A 15 -14.578 9.576 -7.183 1.00 0.00 H new ATOM 247 N MET A 16 -15.322 6.282 -6.233 1.00 0.00 N ATOM 248 CA MET A 16 -16.613 5.576 -6.409 1.00 0.00 C ATOM 249 C MET A 16 -16.564 4.213 -5.729 1.00 0.00 C ATOM 250 O MET A 16 -17.371 3.919 -4.871 1.00 0.00 O ATOM 251 CB MET A 16 -16.861 5.382 -7.907 1.00 0.00 C ATOM 252 CG MET A 16 -17.382 6.692 -8.500 1.00 0.00 C ATOM 253 SD MET A 16 -18.944 7.335 -7.848 1.00 0.00 S ATOM 254 CE MET A 16 -19.875 7.292 -9.400 1.00 0.00 C ATOM 0 H MET A 16 -14.745 6.363 -7.070 1.00 0.00 H new ATOM 0 HA MET A 16 -17.414 6.165 -5.962 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.939 5.084 -8.406 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.584 4.582 -8.068 1.00 0.00 H new ATOM 0 HG2 MET A 16 -16.617 7.455 -8.357 1.00 0.00 H new ATOM 0 HG3 MET A 16 -17.497 6.554 -9.575 1.00 0.00 H new ATOM 0 HE1 MET A 16 -20.888 7.654 -9.227 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.384 7.927 -10.137 1.00 0.00 H new ATOM 0 HE3 MET A 16 -19.914 6.268 -9.772 1.00 0.00 H new ATOM 264 N LEU A 17 -15.615 3.399 -6.122 1.00 0.00 N ATOM 265 CA LEU A 17 -15.514 2.062 -5.496 1.00 0.00 C ATOM 266 C LEU A 17 -15.217 2.244 -4.013 1.00 0.00 C ATOM 267 O LEU A 17 -15.949 1.782 -3.166 1.00 0.00 O ATOM 268 CB LEU A 17 -14.344 1.308 -6.158 1.00 0.00 C ATOM 269 CG LEU A 17 -14.470 -0.229 -5.946 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.582 -0.551 -4.450 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.700 -0.786 -6.694 1.00 0.00 C ATOM 0 H LEU A 17 -14.920 3.606 -6.839 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.441 1.503 -5.623 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.323 1.530 -7.225 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.400 1.659 -5.741 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.574 -0.702 -6.348 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.670 -1.629 -4.315 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.692 -0.192 -3.933 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.464 -0.061 -4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.768 -1.862 -6.532 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.603 -0.304 -6.319 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.599 -0.586 -7.761 1.00 0.00 H new ATOM 283 N LYS A 18 -14.137 2.931 -3.744 1.00 0.00 N ATOM 284 CA LYS A 18 -13.732 3.185 -2.334 1.00 0.00 C ATOM 285 C LYS A 18 -14.955 3.399 -1.441 1.00 0.00 C ATOM 286 O LYS A 18 -15.061 2.823 -0.378 1.00 0.00 O ATOM 287 CB LYS A 18 -12.874 4.461 -2.319 1.00 0.00 C ATOM 288 CG LYS A 18 -12.197 4.612 -0.954 1.00 0.00 C ATOM 289 CD LYS A 18 -10.866 3.857 -0.966 1.00 0.00 C ATOM 290 CE LYS A 18 -9.764 4.787 -1.483 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.579 3.999 -1.918 1.00 0.00 N ATOM 0 H LYS A 18 -13.515 3.329 -4.448 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.180 2.326 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.121 4.414 -3.106 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.496 5.332 -2.525 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.029 5.666 -0.733 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.844 4.221 -0.169 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.623 3.508 0.038 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.941 2.974 -1.601 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.141 5.379 -2.317 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.475 5.488 -0.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.841 4.645 -2.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.210 3.453 -1.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.856 3.348 -2.680 1.00 0.00 H new ATOM 305 N LYS A 19 -15.853 4.228 -1.879 1.00 0.00 N ATOM 306 CA LYS A 19 -17.052 4.470 -1.058 1.00 0.00 C ATOM 307 C LYS A 19 -17.954 3.242 -1.069 1.00 0.00 C ATOM 308 O LYS A 19 -18.495 2.849 -0.050 1.00 0.00 O ATOM 309 CB LYS A 19 -17.822 5.654 -1.655 1.00 0.00 C ATOM 310 CG LYS A 19 -17.029 6.940 -1.415 1.00 0.00 C ATOM 311 CD LYS A 19 -17.652 8.069 -2.234 1.00 0.00 C ATOM 312 CE LYS A 19 -16.886 9.366 -1.967 1.00 0.00 C ATOM 313 NZ LYS A 19 -16.884 10.227 -3.182 1.00 0.00 N ATOM 0 H LYS A 19 -15.806 4.741 -2.760 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.751 4.683 -0.032 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.977 5.502 -2.723 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.809 5.730 -1.198 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -17.037 7.195 -0.355 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.987 6.798 -1.701 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -17.619 7.825 -3.296 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.702 8.191 -1.968 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.343 9.901 -1.135 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.861 9.137 -1.674 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.360 11.104 -2.985 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.427 9.719 -3.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.863 10.460 -3.444 1.00 0.00 H new ATOM 327 N HIS A 20 -18.078 2.640 -2.222 1.00 0.00 N ATOM 328 CA HIS A 20 -18.934 1.439 -2.325 1.00 0.00 C ATOM 329 C HIS A 20 -18.458 0.351 -1.377 1.00 0.00 C ATOM 330 O HIS A 20 -19.234 -0.194 -0.617 1.00 0.00 O ATOM 331 CB HIS A 20 -18.851 0.892 -3.758 1.00 0.00 C ATOM 332 CG HIS A 20 -19.618 -0.415 -3.828 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.731 -0.597 -4.425 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.302 -1.629 -3.261 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.133 -1.801 -4.278 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.277 -2.486 -3.554 1.00 0.00 N ATOM 0 H HIS A 20 -17.624 2.931 -3.088 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.955 1.719 -2.067 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.268 1.612 -4.462 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.811 0.735 -4.042 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.232 0.121 -4.948 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.418 -1.848 -2.680 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.048 -2.200 -4.691 1.00 0.00 H new ATOM 344 N ILE A 21 -17.185 0.050 -1.434 1.00 0.00 N ATOM 345 CA ILE A 21 -16.659 -1.008 -0.536 1.00 0.00 C ATOM 346 C ILE A 21 -16.908 -0.648 0.930 1.00 0.00 C ATOM 347 O ILE A 21 -17.107 -1.516 1.757 1.00 0.00 O ATOM 348 CB ILE A 21 -15.144 -1.193 -0.794 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.757 -2.651 -0.542 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.333 -0.325 0.187 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.360 -3.552 -1.631 1.00 0.00 C ATOM 0 H ILE A 21 -16.502 0.485 -2.054 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.179 -1.942 -0.746 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.932 -0.905 -1.824 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.672 -2.752 -0.535 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.112 -2.966 0.439 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.268 -0.461 -0.001 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.595 0.724 0.047 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.561 -0.623 1.210 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.079 -4.588 -1.443 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.446 -3.463 -1.617 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.983 -3.245 -2.607 1.00 0.00 H new ATOM 363 N ARG A 22 -16.912 0.629 1.224 1.00 0.00 N ATOM 364 CA ARG A 22 -17.148 1.048 2.632 1.00 0.00 C ATOM 365 C ARG A 22 -18.605 0.858 3.018 1.00 0.00 C ATOM 366 O ARG A 22 -18.927 0.774 4.178 1.00 0.00 O ATOM 367 CB ARG A 22 -16.795 2.538 2.765 1.00 0.00 C ATOM 368 CG ARG A 22 -15.275 2.688 2.882 1.00 0.00 C ATOM 369 CD ARG A 22 -14.935 4.160 3.124 1.00 0.00 C ATOM 370 NE ARG A 22 -13.461 4.341 3.010 1.00 0.00 N ATOM 371 CZ ARG A 22 -12.671 3.676 3.808 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.113 3.325 4.985 1.00 0.00 N ATOM 373 NH2 ARG A 22 -11.466 3.385 3.404 1.00 0.00 N ATOM 0 H ARG A 22 -16.764 1.387 0.558 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.529 0.437 3.289 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.161 3.089 1.899 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.283 2.963 3.642 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.899 2.075 3.701 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.791 2.335 1.971 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.449 4.790 2.398 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.277 4.468 4.112 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.073 4.979 2.315 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.062 3.571 5.268 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.510 2.805 5.622 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.154 3.677 2.478 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.835 2.866 4.014 1.00 0.00 H new ATOM 387 N THR A 23 -19.465 0.793 2.044 1.00 0.00 N ATOM 388 CA THR A 23 -20.901 0.608 2.374 1.00 0.00 C ATOM 389 C THR A 23 -21.163 -0.782 2.952 1.00 0.00 C ATOM 390 O THR A 23 -22.167 -1.001 3.602 1.00 0.00 O ATOM 391 CB THR A 23 -21.730 0.779 1.095 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.366 2.046 0.582 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.233 0.909 1.419 1.00 0.00 C ATOM 0 H THR A 23 -19.242 0.859 1.051 1.00 0.00 H new ATOM 0 HA THR A 23 -21.182 1.350 3.121 1.00 0.00 H new ATOM 0 HB THR A 23 -21.558 -0.068 0.431 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.510 1.974 0.111 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.796 1.029 0.493 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.573 0.012 1.936 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.394 1.778 2.057 1.00 0.00 H new ATOM 401 N HIS A 24 -20.262 -1.703 2.711 1.00 0.00 N ATOM 402 CA HIS A 24 -20.473 -3.074 3.255 1.00 0.00 C ATOM 403 C HIS A 24 -20.122 -3.109 4.737 1.00 0.00 C ATOM 404 O HIS A 24 -19.969 -4.165 5.317 1.00 0.00 O ATOM 405 CB HIS A 24 -19.550 -4.057 2.515 1.00 0.00 C ATOM 406 CG HIS A 24 -20.136 -4.388 1.139 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.182 -5.100 0.924 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.682 -4.027 -0.117 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.408 -5.206 -0.335 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.504 -4.557 -1.018 1.00 0.00 N ATOM 0 H HIS A 24 -19.407 -1.567 2.172 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.518 -3.351 3.119 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.557 -3.622 2.402 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.433 -4.970 3.099 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.755 -5.524 1.654 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.813 -3.421 -0.328 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.231 -5.755 -0.769 1.00 0.00 H new ATOM 418 N THR A 25 -20.006 -1.947 5.322 1.00 0.00 N ATOM 419 CA THR A 25 -19.667 -1.878 6.755 1.00 0.00 C ATOM 420 C THR A 25 -20.922 -1.668 7.586 1.00 0.00 C ATOM 421 O THR A 25 -21.734 -2.557 7.739 1.00 0.00 O ATOM 422 CB THR A 25 -18.744 -0.670 6.943 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.449 0.418 6.401 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.488 -0.794 6.069 1.00 0.00 C ATOM 0 H THR A 25 -20.133 -1.046 4.861 1.00 0.00 H new ATOM 0 HA THR A 25 -19.190 -2.805 7.074 1.00 0.00 H new ATOM 0 HB THR A 25 -18.465 -0.577 7.993 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.906 0.847 5.707 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.851 0.077 6.222 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.942 -1.696 6.343 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.779 -0.851 5.020 1.00 0.00 H new ATOM 432 N ASP A 26 -21.047 -0.488 8.105 1.00 0.00 N ATOM 433 CA ASP A 26 -22.228 -0.164 8.932 1.00 0.00 C ATOM 434 C ASP A 26 -22.450 1.330 8.897 1.00 0.00 C ATOM 435 O ASP A 26 -22.944 1.922 9.838 1.00 0.00 O ATOM 436 CB ASP A 26 -21.958 -0.603 10.380 1.00 0.00 C ATOM 437 CG ASP A 26 -22.173 -2.113 10.503 1.00 0.00 C ATOM 438 OD1 ASP A 26 -23.162 -2.566 9.949 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.337 -2.729 11.144 1.00 0.00 O ATOM 0 H ASP A 26 -20.376 0.272 7.991 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.109 -0.679 8.550 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.938 -0.346 10.665 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.623 -0.073 11.062 1.00 0.00 H new ATOM 444 N VAL A 27 -22.075 1.906 7.795 1.00 0.00 N ATOM 445 CA VAL A 27 -22.235 3.370 7.629 1.00 0.00 C ATOM 446 C VAL A 27 -23.506 3.715 6.848 1.00 0.00 C ATOM 447 O VAL A 27 -23.488 4.531 5.953 1.00 0.00 O ATOM 448 CB VAL A 27 -21.000 3.884 6.872 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.887 3.160 5.524 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.124 5.395 6.644 1.00 0.00 C ATOM 0 H VAL A 27 -21.662 1.422 6.998 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.324 3.841 8.608 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.105 3.686 7.462 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.011 3.525 4.987 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.788 2.088 5.694 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.782 3.352 4.932 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.246 5.755 6.107 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.019 5.602 6.057 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.195 5.903 7.606 1.00 0.00 H new ATOM 460 N ARG A 28 -24.585 3.074 7.213 1.00 0.00 N ATOM 461 CA ARG A 28 -25.886 3.324 6.529 1.00 0.00 C ATOM 462 C ARG A 28 -26.907 3.945 7.519 1.00 0.00 C ATOM 463 O ARG A 28 -27.638 3.227 8.167 1.00 0.00 O ATOM 464 CB ARG A 28 -26.437 1.964 6.080 1.00 0.00 C ATOM 465 CG ARG A 28 -25.640 1.460 4.874 1.00 0.00 C ATOM 466 CD ARG A 28 -25.526 -0.064 4.947 1.00 0.00 C ATOM 467 NE ARG A 28 -24.799 -0.438 6.193 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.259 -1.408 6.935 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.181 -2.632 6.493 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.784 -1.119 8.095 1.00 0.00 N ATOM 0 H ARG A 28 -24.620 2.382 7.962 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.736 4.005 5.691 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.372 1.246 6.898 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.491 2.056 5.819 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.133 1.756 3.948 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.648 1.911 4.865 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.518 -0.516 4.940 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -24.996 -0.444 4.074 1.00 0.00 H new ATOM 0 HE ARG A 28 -23.950 0.059 6.463 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.765 -2.819 5.581 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.536 -3.402 7.060 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.829 -0.149 8.407 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -26.149 -1.863 8.689 1.00 0.00 H new ATOM 484 N PRO A 29 -26.933 5.274 7.632 1.00 0.00 N ATOM 485 CA PRO A 29 -27.871 5.943 8.549 1.00 0.00 C ATOM 486 C PRO A 29 -29.337 5.758 8.136 1.00 0.00 C ATOM 487 O PRO A 29 -30.205 5.644 8.978 1.00 0.00 O ATOM 488 CB PRO A 29 -27.501 7.439 8.474 1.00 0.00 C ATOM 489 CG PRO A 29 -26.320 7.578 7.472 1.00 0.00 C ATOM 490 CD PRO A 29 -26.035 6.183 6.898 1.00 0.00 C ATOM 0 HA PRO A 29 -27.787 5.522 9.551 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.356 8.029 8.144 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.216 7.813 9.457 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.574 8.276 6.674 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.437 7.974 7.973 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.231 6.150 5.826 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.991 5.904 7.040 1.00 0.00 H new ATOM 498 N TYR A 30 -29.589 5.739 6.854 1.00 0.00 N ATOM 499 CA TYR A 30 -30.997 5.563 6.392 1.00 0.00 C ATOM 500 C TYR A 30 -31.540 4.189 6.785 1.00 0.00 C ATOM 501 O TYR A 30 -31.278 3.208 6.122 1.00 0.00 O ATOM 502 CB TYR A 30 -31.022 5.685 4.860 1.00 0.00 C ATOM 503 CG TYR A 30 -30.674 7.120 4.458 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.587 8.139 4.638 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.442 7.417 3.909 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.274 9.434 4.276 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.129 8.711 3.547 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.043 9.730 3.727 1.00 0.00 C ATOM 509 OH TYR A 30 -29.731 11.023 3.363 1.00 0.00 O ATOM 0 H TYR A 30 -28.892 5.836 6.116 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.619 6.326 6.860 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.310 4.989 4.417 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.008 5.418 4.479 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.555 7.922 5.066 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.718 6.630 3.762 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.998 10.222 4.424 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.161 8.929 3.119 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.823 11.049 2.995 1.00 0.00 H new ATOM 519 N HIS A 31 -32.298 4.151 7.859 1.00 0.00 N ATOM 520 CA HIS A 31 -32.874 2.851 8.323 1.00 0.00 C ATOM 521 C HIS A 31 -34.382 2.792 8.076 1.00 0.00 C ATOM 522 O HIS A 31 -35.085 3.756 8.304 1.00 0.00 O ATOM 523 CB HIS A 31 -32.630 2.735 9.836 1.00 0.00 C ATOM 524 CG HIS A 31 -31.285 2.050 10.085 1.00 0.00 C ATOM 525 ND1 HIS A 31 -31.133 0.965 10.693 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.010 2.446 9.724 1.00 0.00 C ATOM 527 CE1 HIS A 31 -29.907 0.635 10.754 1.00 0.00 C ATOM 528 NE2 HIS A 31 -29.115 1.524 10.159 1.00 0.00 N ATOM 0 H HIS A 31 -32.540 4.961 8.430 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.399 2.039 7.772 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.636 3.725 10.293 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -33.433 2.164 10.302 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.765 3.347 9.181 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -29.549 -0.264 11.234 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.100 1.515 10.057 1.00 0.00 H new ATOM 536 N CYS A 32 -34.857 1.657 7.611 1.00 0.00 N ATOM 537 CA CYS A 32 -36.314 1.539 7.354 1.00 0.00 C ATOM 538 C CYS A 32 -37.102 1.792 8.634 1.00 0.00 C ATOM 539 O CYS A 32 -36.590 1.623 9.722 1.00 0.00 O ATOM 540 CB CYS A 32 -36.630 0.108 6.872 1.00 0.00 C ATOM 541 SG CYS A 32 -38.345 -0.459 7.087 1.00 0.00 S ATOM 0 H CYS A 32 -34.303 0.826 7.404 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.594 2.274 6.599 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.378 0.041 5.814 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.973 -0.583 7.400 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.732 -1.087 6.016 1.00 0.00 H new ATOM 546 N THR A 33 -38.332 2.195 8.483 1.00 0.00 N ATOM 547 CA THR A 33 -39.159 2.462 9.685 1.00 0.00 C ATOM 548 C THR A 33 -39.792 1.168 10.189 1.00 0.00 C ATOM 549 O THR A 33 -40.744 1.186 10.945 1.00 0.00 O ATOM 550 CB THR A 33 -40.267 3.448 9.297 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.609 4.680 9.080 1.00 0.00 O ATOM 552 CG2 THR A 33 -41.205 3.716 10.481 1.00 0.00 C ATOM 0 H THR A 33 -38.795 2.349 7.587 1.00 0.00 H new ATOM 0 HA THR A 33 -38.534 2.877 10.476 1.00 0.00 H new ATOM 0 HB THR A 33 -40.828 3.056 8.449 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.266 5.361 8.824 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.981 4.419 10.178 1.00 0.00 H new ATOM 0 HG22 THR A 33 -41.666 2.781 10.799 1.00 0.00 H new ATOM 0 HG23 THR A 33 -40.635 4.139 11.308 1.00 0.00 H new ATOM 560 N TYR A 34 -39.243 0.065 9.759 1.00 0.00 N ATOM 561 CA TYR A 34 -39.788 -1.245 10.193 1.00 0.00 C ATOM 562 C TYR A 34 -38.682 -2.297 10.234 1.00 0.00 C ATOM 563 O TYR A 34 -38.303 -2.766 11.290 1.00 0.00 O ATOM 564 CB TYR A 34 -40.852 -1.690 9.179 1.00 0.00 C ATOM 565 CG TYR A 34 -41.980 -0.654 9.126 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.871 0.463 8.322 1.00 0.00 C ATOM 567 CD2 TYR A 34 -43.131 -0.833 9.868 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.898 1.384 8.260 1.00 0.00 C ATOM 569 CE2 TYR A 34 -44.156 0.090 9.805 1.00 0.00 C ATOM 570 CZ TYR A 34 -44.046 1.205 9.002 1.00 0.00 C ATOM 571 OH TYR A 34 -45.071 2.128 8.939 1.00 0.00 O ATOM 0 H TYR A 34 -38.443 0.018 9.128 1.00 0.00 H new ATOM 0 HA TYR A 34 -40.217 -1.142 11.190 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.403 -1.804 8.192 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.252 -2.664 9.461 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.976 0.618 7.737 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.230 -1.701 10.502 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.801 2.252 7.625 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -45.051 -0.063 10.390 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.804 1.844 9.525 1.00 0.00 H new ATOM 581 N CYS A 35 -38.186 -2.648 9.080 1.00 0.00 N ATOM 582 CA CYS A 35 -37.104 -3.667 9.022 1.00 0.00 C ATOM 583 C CYS A 35 -35.868 -3.200 9.767 1.00 0.00 C ATOM 584 O CYS A 35 -35.871 -2.164 10.403 1.00 0.00 O ATOM 585 CB CYS A 35 -36.697 -3.873 7.555 1.00 0.00 C ATOM 586 SG CYS A 35 -37.994 -4.195 6.355 1.00 0.00 S ATOM 0 H CYS A 35 -38.482 -2.274 8.178 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.480 -4.584 9.476 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.156 -2.984 7.231 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.994 -4.705 7.518 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.865 -3.231 6.389 1.00 0.00 H new ATOM 591 N ASN A 36 -34.832 -3.989 9.665 1.00 0.00 N ATOM 592 CA ASN A 36 -33.561 -3.647 10.343 1.00 0.00 C ATOM 593 C ASN A 36 -32.507 -3.339 9.291 1.00 0.00 C ATOM 594 O ASN A 36 -31.345 -3.163 9.595 1.00 0.00 O ATOM 595 CB ASN A 36 -33.105 -4.862 11.165 1.00 0.00 C ATOM 596 CG ASN A 36 -31.844 -4.495 11.951 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.785 -5.052 11.743 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.915 -3.563 12.862 1.00 0.00 N ATOM 0 H ASN A 36 -34.818 -4.861 9.136 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.700 -2.782 10.992 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.896 -5.171 11.848 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.904 -5.707 10.506 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -31.084 -3.306 13.395 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.802 -3.092 13.041 1.00 0.00 H new ATOM 605 N PHE A 37 -32.951 -3.280 8.059 1.00 0.00 N ATOM 606 CA PHE A 37 -32.015 -2.986 6.951 1.00 0.00 C ATOM 607 C PHE A 37 -31.781 -1.493 6.834 1.00 0.00 C ATOM 608 O PHE A 37 -32.572 -0.700 7.311 1.00 0.00 O ATOM 609 CB PHE A 37 -32.646 -3.495 5.646 1.00 0.00 C ATOM 610 CG PHE A 37 -31.541 -3.819 4.641 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.778 -4.966 4.780 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.291 -2.971 3.579 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.782 -5.256 3.870 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.295 -3.263 2.671 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.542 -4.405 2.817 1.00 0.00 C ATOM 0 H PHE A 37 -33.922 -3.424 7.782 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.060 -3.475 7.142 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.247 -4.383 5.842 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.317 -2.741 5.235 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.963 -5.638 5.605 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.880 -2.073 3.459 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.190 -6.152 3.985 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.106 -2.594 1.844 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.763 -4.633 2.105 1.00 0.00 H new ATOM 625 N SER A 38 -30.699 -1.130 6.203 1.00 0.00 N ATOM 626 CA SER A 38 -30.403 0.307 6.048 1.00 0.00 C ATOM 627 C SER A 38 -29.741 0.583 4.708 1.00 0.00 C ATOM 628 O SER A 38 -29.330 -0.328 4.017 1.00 0.00 O ATOM 629 CB SER A 38 -29.452 0.716 7.176 1.00 0.00 C ATOM 630 OG SER A 38 -29.431 2.132 7.114 1.00 0.00 O ATOM 0 H SER A 38 -30.016 -1.767 5.793 1.00 0.00 H new ATOM 0 HA SER A 38 -31.331 0.877 6.091 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.808 0.365 8.144 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.457 0.296 7.030 1.00 0.00 H new ATOM 0 HG SER A 38 -28.625 2.467 7.559 1.00 0.00 H new ATOM 636 N PHE A 39 -29.655 1.844 4.364 1.00 0.00 N ATOM 637 CA PHE A 39 -29.029 2.217 3.075 1.00 0.00 C ATOM 638 C PHE A 39 -28.053 3.379 3.252 1.00 0.00 C ATOM 639 O PHE A 39 -28.139 4.128 4.204 1.00 0.00 O ATOM 640 CB PHE A 39 -30.157 2.646 2.139 1.00 0.00 C ATOM 641 CG PHE A 39 -31.318 1.659 2.287 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.235 1.803 3.315 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.457 0.598 1.409 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.270 0.903 3.461 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.497 -0.299 1.556 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.401 -0.146 2.582 1.00 0.00 C ATOM 0 H PHE A 39 -29.993 2.626 4.925 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.469 1.371 2.675 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.486 3.656 2.382 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.806 2.665 1.107 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.139 2.626 4.007 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.748 0.471 0.604 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.979 1.023 4.267 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.601 -1.122 0.864 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.213 -0.849 2.697 1.00 0.00 H new ATOM 656 N LYS A 40 -27.139 3.499 2.331 1.00 0.00 N ATOM 657 CA LYS A 40 -26.143 4.597 2.415 1.00 0.00 C ATOM 658 C LYS A 40 -26.679 5.865 1.761 1.00 0.00 C ATOM 659 O LYS A 40 -26.160 6.941 1.981 1.00 0.00 O ATOM 660 CB LYS A 40 -24.883 4.131 1.658 1.00 0.00 C ATOM 661 CG LYS A 40 -23.848 5.265 1.573 1.00 0.00 C ATOM 662 CD LYS A 40 -23.531 5.767 2.980 1.00 0.00 C ATOM 663 CE LYS A 40 -22.157 6.440 2.975 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.846 6.983 1.624 1.00 0.00 N ATOM 0 H LYS A 40 -27.040 2.883 1.524 1.00 0.00 H new ATOM 0 HA LYS A 40 -25.923 4.821 3.459 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.446 3.271 2.165 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.156 3.805 0.654 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -22.939 4.908 1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.235 6.081 0.962 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.294 6.473 3.308 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.540 4.937 3.686 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.137 7.245 3.710 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.392 5.721 3.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.141 7.743 1.709 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.465 6.224 1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -22.714 7.362 1.194 1.00 0.00 H new ATOM 678 N THR A 41 -27.713 5.716 0.975 1.00 0.00 N ATOM 679 CA THR A 41 -28.293 6.905 0.298 1.00 0.00 C ATOM 680 C THR A 41 -29.808 6.927 0.393 1.00 0.00 C ATOM 681 O THR A 41 -30.443 5.905 0.568 1.00 0.00 O ATOM 682 CB THR A 41 -27.902 6.843 -1.176 1.00 0.00 C ATOM 683 OG1 THR A 41 -28.796 5.913 -1.759 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.514 6.202 -1.341 1.00 0.00 C ATOM 0 H THR A 41 -28.175 4.829 0.776 1.00 0.00 H new ATOM 0 HA THR A 41 -27.911 7.803 0.784 1.00 0.00 H new ATOM 0 HB THR A 41 -27.916 7.843 -1.608 1.00 0.00 H new ATOM 0 HG1 THR A 41 -28.600 5.826 -2.715 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.253 6.167 -2.399 1.00 0.00 H new ATOM 0 HG22 THR A 41 -25.773 6.795 -0.804 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.530 5.190 -0.937 1.00 0.00 H new ATOM 692 N LYS A 42 -30.356 8.101 0.274 1.00 0.00 N ATOM 693 CA LYS A 42 -31.819 8.237 0.349 1.00 0.00 C ATOM 694 C LYS A 42 -32.478 7.583 -0.857 1.00 0.00 C ATOM 695 O LYS A 42 -33.658 7.292 -0.844 1.00 0.00 O ATOM 696 CB LYS A 42 -32.157 9.734 0.347 1.00 0.00 C ATOM 697 CG LYS A 42 -33.640 9.919 0.012 1.00 0.00 C ATOM 698 CD LYS A 42 -34.090 11.303 0.485 1.00 0.00 C ATOM 699 CE LYS A 42 -35.564 11.505 0.126 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.406 11.504 1.355 1.00 0.00 N ATOM 0 H LYS A 42 -29.845 8.971 0.128 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.184 7.751 1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.936 10.170 1.321 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -31.540 10.257 -0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -33.799 9.818 -1.062 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.235 9.144 0.496 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.950 11.395 1.562 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.480 12.076 0.017 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.689 12.448 -0.406 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.892 10.713 -0.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.403 11.642 1.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.300 10.594 1.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -36.103 12.275 1.984 1.00 0.00 H new ATOM 714 N GLY A 43 -31.699 7.361 -1.882 1.00 0.00 N ATOM 715 CA GLY A 43 -32.262 6.723 -3.104 1.00 0.00 C ATOM 716 C GLY A 43 -32.773 5.318 -2.788 1.00 0.00 C ATOM 717 O GLY A 43 -33.961 5.101 -2.656 1.00 0.00 O ATOM 0 H GLY A 43 -30.706 7.592 -1.925 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.076 7.332 -3.497 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -31.498 6.672 -3.880 1.00 0.00 H new ATOM 721 N ASN A 44 -31.862 4.389 -2.674 1.00 0.00 N ATOM 722 CA ASN A 44 -32.272 2.998 -2.369 1.00 0.00 C ATOM 723 C ASN A 44 -33.325 2.972 -1.271 1.00 0.00 C ATOM 724 O ASN A 44 -34.193 2.121 -1.260 1.00 0.00 O ATOM 725 CB ASN A 44 -31.036 2.223 -1.892 1.00 0.00 C ATOM 726 CG ASN A 44 -30.085 2.013 -3.072 1.00 0.00 C ATOM 727 OD1 ASN A 44 -30.431 2.248 -4.212 1.00 0.00 O ATOM 728 ND2 ASN A 44 -28.879 1.571 -2.842 1.00 0.00 N ATOM 0 H ASN A 44 -30.858 4.537 -2.779 1.00 0.00 H new ATOM 0 HA ASN A 44 -32.695 2.546 -3.266 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -30.532 2.773 -1.097 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.334 1.261 -1.475 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.233 1.425 -3.618 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -28.582 1.372 -1.887 1.00 0.00 H new ATOM 735 N LEU A 45 -33.231 3.901 -0.363 1.00 0.00 N ATOM 736 CA LEU A 45 -34.222 3.940 0.738 1.00 0.00 C ATOM 737 C LEU A 45 -35.613 4.195 0.169 1.00 0.00 C ATOM 738 O LEU A 45 -36.555 3.495 0.481 1.00 0.00 O ATOM 739 CB LEU A 45 -33.825 5.092 1.694 1.00 0.00 C ATOM 740 CG LEU A 45 -34.884 5.289 2.819 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.141 6.019 2.276 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.281 3.923 3.413 1.00 0.00 C ATOM 0 H LEU A 45 -32.516 4.628 -0.338 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.236 2.991 1.273 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -32.854 4.878 2.140 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -33.718 6.017 1.127 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.442 5.906 3.601 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -36.865 6.144 3.081 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -35.855 6.997 1.890 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.587 5.429 1.475 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.022 4.069 4.199 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.703 3.294 2.629 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.399 3.438 3.832 1.00 0.00 H new ATOM 754 N THR A 46 -35.712 5.193 -0.665 1.00 0.00 N ATOM 755 CA THR A 46 -37.028 5.510 -1.265 1.00 0.00 C ATOM 756 C THR A 46 -37.576 4.306 -2.017 1.00 0.00 C ATOM 757 O THR A 46 -38.770 4.077 -2.045 1.00 0.00 O ATOM 758 CB THR A 46 -36.841 6.661 -2.255 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.491 7.780 -1.465 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.178 7.049 -2.904 1.00 0.00 C ATOM 0 H THR A 46 -34.941 5.796 -0.953 1.00 0.00 H new ATOM 0 HA THR A 46 -37.727 5.782 -0.474 1.00 0.00 H new ATOM 0 HB THR A 46 -36.116 6.377 -3.018 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.550 7.712 -1.200 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.018 7.869 -3.604 1.00 0.00 H new ATOM 0 HG22 THR A 46 -38.586 6.191 -3.438 1.00 0.00 H new ATOM 0 HG23 THR A 46 -38.880 7.363 -2.131 1.00 0.00 H new ATOM 768 N LYS A 47 -36.693 3.553 -2.615 1.00 0.00 N ATOM 769 CA LYS A 47 -37.147 2.360 -3.369 1.00 0.00 C ATOM 770 C LYS A 47 -37.763 1.328 -2.430 1.00 0.00 C ATOM 771 O LYS A 47 -38.794 0.758 -2.726 1.00 0.00 O ATOM 772 CB LYS A 47 -35.932 1.736 -4.070 1.00 0.00 C ATOM 773 CG LYS A 47 -35.512 2.635 -5.235 1.00 0.00 C ATOM 774 CD LYS A 47 -34.409 1.940 -6.035 1.00 0.00 C ATOM 775 CE LYS A 47 -34.172 2.709 -7.335 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.501 4.152 -7.156 1.00 0.00 N ATOM 0 H LYS A 47 -35.686 3.714 -2.612 1.00 0.00 H new ATOM 0 HA LYS A 47 -37.901 2.663 -4.095 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.108 1.623 -3.366 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.179 0.739 -4.434 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.368 2.842 -5.877 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -35.156 3.594 -4.860 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -33.490 1.898 -5.450 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.695 0.911 -6.254 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -33.132 2.603 -7.643 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.785 2.286 -8.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.133 4.695 -7.963 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.533 4.269 -7.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -34.067 4.501 -6.277 1.00 0.00 H new ATOM 790 N HIS A 48 -37.123 1.106 -1.312 1.00 0.00 N ATOM 791 CA HIS A 48 -37.670 0.114 -0.352 1.00 0.00 C ATOM 792 C HIS A 48 -39.071 0.516 0.089 1.00 0.00 C ATOM 793 O HIS A 48 -39.928 -0.322 0.288 1.00 0.00 O ATOM 794 CB HIS A 48 -36.754 0.060 0.881 1.00 0.00 C ATOM 795 CG HIS A 48 -37.361 -0.891 1.914 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.687 -2.105 1.686 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.667 -0.677 3.256 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.158 -2.660 2.736 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.169 -1.818 3.744 1.00 0.00 N ATOM 0 H HIS A 48 -36.257 1.564 -1.028 1.00 0.00 H new ATOM 0 HA HIS A 48 -37.718 -0.861 -0.836 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.759 -0.281 0.595 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.640 1.056 1.308 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.585 -2.570 0.784 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.525 0.243 3.804 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.501 -3.683 2.788 1.00 0.00 H new ATOM 807 N MET A 49 -39.280 1.797 0.235 1.00 0.00 N ATOM 808 CA MET A 49 -40.619 2.273 0.662 1.00 0.00 C ATOM 809 C MET A 49 -41.619 2.144 -0.481 1.00 0.00 C ATOM 810 O MET A 49 -42.785 1.883 -0.266 1.00 0.00 O ATOM 811 CB MET A 49 -40.505 3.752 1.056 1.00 0.00 C ATOM 812 CG MET A 49 -39.649 3.874 2.319 1.00 0.00 C ATOM 813 SD MET A 49 -40.172 2.926 3.770 1.00 0.00 S ATOM 814 CE MET A 49 -40.245 4.313 4.932 1.00 0.00 C ATOM 0 H MET A 49 -38.585 2.526 0.077 1.00 0.00 H new ATOM 0 HA MET A 49 -40.964 1.672 1.503 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.058 4.323 0.243 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.496 4.171 1.232 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.632 3.573 2.068 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.610 4.927 2.600 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.554 3.950 5.912 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.261 4.775 5.009 1.00 0.00 H new ATOM 0 HE3 MET A 49 -40.965 5.050 4.575 1.00 0.00 H new ATOM 824 N LYS A 50 -41.138 2.330 -1.682 1.00 0.00 N ATOM 825 CA LYS A 50 -42.039 2.224 -2.856 1.00 0.00 C ATOM 826 C LYS A 50 -42.900 0.970 -2.763 1.00 0.00 C ATOM 827 O LYS A 50 -44.112 1.045 -2.746 1.00 0.00 O ATOM 828 CB LYS A 50 -41.170 2.138 -4.121 1.00 0.00 C ATOM 829 CG LYS A 50 -42.055 2.325 -5.361 1.00 0.00 C ATOM 830 CD LYS A 50 -41.973 3.780 -5.838 1.00 0.00 C ATOM 831 CE LYS A 50 -42.799 3.940 -7.119 1.00 0.00 C ATOM 832 NZ LYS A 50 -44.037 3.113 -7.053 1.00 0.00 N ATOM 0 H LYS A 50 -40.165 2.549 -1.895 1.00 0.00 H new ATOM 0 HA LYS A 50 -42.694 3.095 -2.888 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -40.394 2.903 -4.095 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.665 1.173 -4.163 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -41.732 1.653 -6.156 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.087 2.067 -5.125 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.347 4.450 -5.064 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -40.935 4.056 -6.024 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -43.063 4.988 -7.259 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -42.203 3.643 -7.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -44.699 3.419 -7.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -43.794 2.112 -7.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -44.483 3.230 -6.121 1.00 0.00 H new ATOM 846 N SER A 51 -42.256 -0.164 -2.705 1.00 0.00 N ATOM 847 CA SER A 51 -43.021 -1.432 -2.613 1.00 0.00 C ATOM 848 C SER A 51 -44.070 -1.354 -1.510 1.00 0.00 C ATOM 849 O SER A 51 -43.919 -0.617 -0.556 1.00 0.00 O ATOM 850 CB SER A 51 -42.039 -2.566 -2.282 1.00 0.00 C ATOM 851 OG SER A 51 -42.622 -3.715 -2.877 1.00 0.00 O ATOM 0 H SER A 51 -41.241 -0.264 -2.717 1.00 0.00 H new ATOM 0 HA SER A 51 -43.526 -1.613 -3.562 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.048 -2.366 -2.689 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.922 -2.691 -1.205 1.00 0.00 H new ATOM 0 HG SER A 51 -42.051 -4.494 -2.713 1.00 0.00 H new ATOM 857 N LYS A 52 -45.116 -2.118 -1.660 1.00 0.00 N ATOM 858 CA LYS A 52 -46.184 -2.101 -0.631 1.00 0.00 C ATOM 859 C LYS A 52 -45.746 -2.888 0.603 1.00 0.00 C ATOM 860 O LYS A 52 -46.562 -3.351 1.375 1.00 0.00 O ATOM 861 CB LYS A 52 -47.447 -2.761 -1.230 1.00 0.00 C ATOM 862 CG LYS A 52 -48.324 -1.693 -1.916 1.00 0.00 C ATOM 863 CD LYS A 52 -47.624 -1.167 -3.180 1.00 0.00 C ATOM 864 CE LYS A 52 -47.256 0.306 -2.978 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.477 1.118 -2.715 1.00 0.00 N ATOM 0 H LYS A 52 -45.274 -2.748 -2.446 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.389 -1.072 -0.336 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.160 -3.526 -1.951 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.014 -3.260 -0.444 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -49.292 -2.120 -2.178 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -48.514 -0.870 -1.227 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -46.728 -1.753 -3.384 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.279 -1.275 -4.044 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -46.562 0.402 -2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.745 0.684 -3.863 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -48.354 2.070 -3.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -49.300 0.660 -3.156 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -48.630 1.192 -1.689 1.00 0.00 H new ATOM 879 N ALA A 53 -44.456 -3.019 0.766 1.00 0.00 N ATOM 880 CA ALA A 53 -43.939 -3.767 1.940 1.00 0.00 C ATOM 881 C ALA A 53 -44.692 -3.379 3.207 1.00 0.00 C ATOM 882 O ALA A 53 -45.589 -4.077 3.637 1.00 0.00 O ATOM 883 CB ALA A 53 -42.454 -3.420 2.119 1.00 0.00 C ATOM 0 H ALA A 53 -43.745 -2.642 0.139 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.075 -4.835 1.769 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.055 -3.960 2.978 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.903 -3.705 1.223 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.348 -2.348 2.284 1.00 0.00 H new ATOM 889 N HIS A 54 -44.315 -2.270 3.785 1.00 0.00 N ATOM 890 CA HIS A 54 -44.999 -1.831 5.016 1.00 0.00 C ATOM 891 C HIS A 54 -44.846 -0.331 5.230 1.00 0.00 C ATOM 892 O HIS A 54 -43.878 0.125 5.804 1.00 0.00 O ATOM 893 CB HIS A 54 -44.371 -2.563 6.199 1.00 0.00 C ATOM 894 CG HIS A 54 -42.895 -2.854 5.912 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.425 -4.008 5.633 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.786 -2.010 5.952 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.156 -3.968 5.505 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.706 -2.753 5.690 1.00 0.00 N ATOM 0 H HIS A 54 -43.568 -1.659 3.455 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.062 -2.057 4.928 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.462 -1.958 7.101 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.904 -3.495 6.385 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.990 -4.851 5.526 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.797 -0.950 6.157 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.536 -4.822 5.275 1.00 0.00 H new ATOM 906 N SER A 55 -45.811 0.408 4.762 1.00 0.00 N ATOM 907 CA SER A 55 -45.751 1.881 4.925 1.00 0.00 C ATOM 908 C SER A 55 -47.155 2.470 4.993 1.00 0.00 C ATOM 909 O SER A 55 -47.621 3.081 4.052 1.00 0.00 O ATOM 910 CB SER A 55 -45.025 2.473 3.709 1.00 0.00 C ATOM 911 OG SER A 55 -45.452 1.664 2.622 1.00 0.00 O ATOM 0 H SER A 55 -46.635 0.055 4.276 1.00 0.00 H new ATOM 0 HA SER A 55 -45.224 2.119 5.849 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.291 3.519 3.556 1.00 0.00 H new ATOM 0 HB3 SER A 55 -43.943 2.435 3.833 1.00 0.00 H new ATOM 0 HG SER A 55 -45.031 1.979 1.795 1.00 0.00 H new