USER MOD reduce.3.24.130724 H: found=0, std=0, add=707, rem=0, adj=38 USER MOD reduce.3.24.130724 removed 692 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 72 CYS SG : rot 145:sc= 1.34 USER MOD Set 1.2: A 75 CYS SG : rot -61:sc= -0.758 USER MOD Set 1.3: A 79 TYR OH : rot -130:sc= -1.19 USER MOD Set 1.4: A 98 CYS SG : rot -135:sc= 0.617 USER MOD Set 1.5: A 100 ASN :FLIP amide:sc= 0.118 F(o=-2.1!,f=-0.81) USER MOD Set 1.6: A 101 CYS SG : rot 154:sc= -0.936 USER MOD Set 2.1: A 57 CYS SG : rot 172:sc= 0.772 USER MOD Set 2.2: A 60 CYS SG : rot -61:sc= 0.313 USER MOD Set 2.3: A 80 HIS : no HD1:sc= -6.8! C(o=-7.1!,f=-7.1!) USER MOD Set 2.4: A 83 CYS SG : rot 141:sc= -1.35 USER MOD Set 3.1: A 25 CYS SG : rot 150:sc= 1.09 USER MOD Set 3.2: A 28 CYS SG : rot -64:sc= -1.11 USER MOD Set 3.3: A 51 CYS SG : rot -144:sc= -0.342 USER MOD Set 3.4: A 54 CYS SG : rot 118:sc= -2.14 USER MOD Set 4.1: A 10 CYS SG : rot 140:sc= -4.61! USER MOD Set 4.2: A 13 CYS SG : rot -131:sc= -2.33 USER MOD Set 4.3: A 22 GLN : amide:sc= -1.88 K(o=-12,f=-16!) USER MOD Set 4.4: A 33 HIS : no HD1:sc= -2.28! K(o=-12!,f=-13) USER MOD Set 4.5: A 36 CYS SG : rot 16:sc= -0.599 USER MOD Single : A 9 ASN :FLIP amide:sc= -0.342 F(o=-1.7,f=-0.34) USER MOD Single : A 15 SER OG : rot 180:sc= -0.985 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN :FLIP amide:sc= -0.0853 F(o=-1.3!,f=-0.085) USER MOD Single : A 31 HIS :FLIP no HD1:sc= -1.57 F(o=-2.8,f=-1.6) USER MOD Single : A 32 TYR OH : rot 180:sc= -0.0459 USER MOD Single : A 35 MET CE :methyl 151:sc= -0.449 (180deg=-1.68!) USER MOD Single : A 42 THR OG1 : rot -70:sc= -0.49 USER MOD Single : A 45 LYS NZ :NH3+ 166:sc= 0 (180deg=-0.177) USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 55 LYS NZ :NH3+ -145:sc= 0.0108 (180deg=-1.17) USER MOD Single : A 58 GLN :FLIP amide:sc= -0.367 F(o=-1.3,f=-0.37) USER MOD Single : A 59 ASN : amide:sc= 0 X(o=0,f=-0.0044) USER MOD Single : A 61 LYS NZ :NH3+ 151:sc= -0.0422 (180deg=-0.884) USER MOD Single : A 62 GLN : amide:sc= -3.66! C(o=-3.7!,f=-3.7!) USER MOD Single : A 63 SER OG : rot 8:sc= 0.652 USER MOD Single : A 67 SER OG : rot 180:sc= 0 USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 MET CE :methyl 161:sc= -0.379 (180deg=-0.776) USER MOD Single : A 74 THR OG1 : rot 180:sc= 0 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 81 THR OG1 : rot 180:sc= 0.00311 USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD Single : A 88 MET CE :methyl 142:sc= -1.81 (180deg=-2.46!) USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 90 SER OG : rot 180:sc= 0 USER MOD Single : A 93 THR OG1 : rot 180:sc= 0 USER MOD Single : A 94 ASN : amide:sc= -2.36! C(o=-2.4!,f=-9.2!) USER MOD Single : A 97 LYS NZ :NH3+ -165:sc= -0.0144 (180deg=-0.204) USER MOD Single : A 99 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 66 N ALA A 8 -17.272 3.592 -0.033 1.00 0.00 N ATOM 67 CA ALA A 8 -16.088 4.145 0.613 1.00 0.00 C ATOM 68 C ALA A 8 -15.820 3.458 1.948 1.00 0.00 C ATOM 69 O ALA A 8 -15.234 4.049 2.854 1.00 0.00 O ATOM 70 CB ALA A 8 -16.249 5.645 0.812 1.00 0.00 C ATOM 0 HA ALA A 8 -15.231 3.965 -0.037 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -15.358 6.046 1.295 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -16.385 6.128 -0.156 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -17.120 5.837 1.439 1.00 0.00 H new ATOM 76 N ASN A 9 -16.253 2.207 2.062 1.00 0.00 N ATOM 77 CA ASN A 9 -16.060 1.440 3.287 1.00 0.00 C ATOM 78 C ASN A 9 -14.816 0.562 3.189 1.00 0.00 C ATOM 79 O ASN A 9 -14.167 0.500 2.145 1.00 0.00 O ATOM 80 CB ASN A 9 -17.289 0.573 3.570 1.00 0.00 C ATOM 81 CG ASN A 9 -18.419 1.361 4.204 1.00 0.00 C ATOM 82 OD1 ASN A 9 -18.872 0.912 5.368 1.00 0.00 O flip ATOM 83 ND2 ASN A 9 -18.879 2.361 3.653 1.00 0.00 N flip ATOM 0 H ASN A 9 -16.740 1.703 1.321 1.00 0.00 H new ATOM 0 HA ASN A 9 -15.923 2.143 4.108 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -17.638 0.128 2.638 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -17.007 -0.248 4.230 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -18.500 2.670 2.758 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -19.639 2.881 4.091 1.00 0.00 H new ATOM 90 N CYS A 10 -14.490 -0.116 4.284 1.00 0.00 N ATOM 91 CA CYS A 10 -13.325 -0.992 4.323 1.00 0.00 C ATOM 92 C CYS A 10 -13.430 -2.086 3.265 1.00 0.00 C ATOM 93 O CYS A 10 -14.509 -2.628 3.023 1.00 0.00 O ATOM 94 CB CYS A 10 -13.180 -1.621 5.710 1.00 0.00 C ATOM 95 SG CYS A 10 -11.458 -1.973 6.191 1.00 0.00 S ATOM 0 H CYS A 10 -15.016 -0.076 5.157 1.00 0.00 H new ATOM 0 HA CYS A 10 -12.442 -0.389 4.110 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -13.623 -0.953 6.448 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -13.751 -2.549 5.738 1.00 0.00 H new ATOM 0 HG CYS A 10 -11.289 -1.679 7.446 1.00 0.00 H new ATOM 100 N ALA A 11 -12.303 -2.405 2.638 1.00 0.00 N ATOM 101 CA ALA A 11 -12.268 -3.436 1.607 1.00 0.00 C ATOM 102 C ALA A 11 -11.866 -4.785 2.194 1.00 0.00 C ATOM 103 O ALA A 11 -11.673 -5.758 1.464 1.00 0.00 O ATOM 104 CB ALA A 11 -11.312 -3.036 0.493 1.00 0.00 C ATOM 0 H ALA A 11 -11.402 -1.965 2.825 1.00 0.00 H new ATOM 0 HA ALA A 11 -13.271 -3.535 1.191 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.296 -3.815 -0.270 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -11.644 -2.098 0.047 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.310 -2.908 0.902 1.00 0.00 H new ATOM 110 N VAL A 12 -11.740 -4.837 3.516 1.00 0.00 N ATOM 111 CA VAL A 12 -11.361 -6.067 4.200 1.00 0.00 C ATOM 112 C VAL A 12 -12.433 -6.494 5.196 1.00 0.00 C ATOM 113 O VAL A 12 -12.658 -7.686 5.410 1.00 0.00 O ATOM 114 CB VAL A 12 -10.021 -5.906 4.943 1.00 0.00 C ATOM 115 CG1 VAL A 12 -8.857 -6.253 4.027 1.00 0.00 C ATOM 116 CG2 VAL A 12 -9.879 -4.492 5.485 1.00 0.00 C ATOM 0 H VAL A 12 -11.895 -4.041 4.135 1.00 0.00 H new ATOM 0 HA VAL A 12 -11.254 -6.835 3.434 1.00 0.00 H new ATOM 0 HB VAL A 12 -10.008 -6.597 5.786 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -7.919 -6.133 4.569 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -8.953 -7.286 3.692 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -8.864 -5.589 3.163 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -8.927 -4.396 6.007 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -9.914 -3.781 4.660 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -10.695 -4.284 6.177 1.00 0.00 H new ATOM 126 N CYS A 13 -13.093 -5.514 5.804 1.00 0.00 N ATOM 127 CA CYS A 13 -14.143 -5.788 6.778 1.00 0.00 C ATOM 128 C CYS A 13 -15.488 -5.257 6.291 1.00 0.00 C ATOM 129 O CYS A 13 -16.541 -5.661 6.784 1.00 0.00 O ATOM 130 CB CYS A 13 -13.792 -5.158 8.127 1.00 0.00 C ATOM 131 SG CYS A 13 -14.130 -3.371 8.225 1.00 0.00 S ATOM 0 H CYS A 13 -12.919 -4.523 5.639 1.00 0.00 H new ATOM 0 HA CYS A 13 -14.221 -6.869 6.898 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -14.354 -5.666 8.910 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -12.735 -5.328 8.331 1.00 0.00 H new ATOM 0 HG CYS A 13 -13.089 -2.758 8.705 1.00 0.00 H new ATOM 136 N ASP A 14 -15.444 -4.350 5.322 1.00 0.00 N ATOM 137 CA ASP A 14 -16.659 -3.764 4.767 1.00 0.00 C ATOM 138 C ASP A 14 -17.445 -3.022 5.843 1.00 0.00 C ATOM 139 O ASP A 14 -18.666 -3.149 5.933 1.00 0.00 O ATOM 140 CB ASP A 14 -17.532 -4.850 4.137 1.00 0.00 C ATOM 141 CG ASP A 14 -18.445 -4.304 3.057 1.00 0.00 C ATOM 142 OD1 ASP A 14 -19.316 -3.469 3.381 1.00 0.00 O ATOM 143 OD2 ASP A 14 -18.289 -4.712 1.887 1.00 0.00 O ATOM 0 H ASP A 14 -14.580 -4.004 4.904 1.00 0.00 H new ATOM 0 HA ASP A 14 -16.370 -3.049 3.997 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -16.893 -5.624 3.712 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -18.134 -5.324 4.913 1.00 0.00 H new ATOM 148 N SER A 15 -16.736 -2.248 6.659 1.00 0.00 N ATOM 149 CA SER A 15 -17.367 -1.489 7.732 1.00 0.00 C ATOM 150 C SER A 15 -16.907 -0.035 7.713 1.00 0.00 C ATOM 151 O SER A 15 -15.755 0.275 7.405 1.00 0.00 O ATOM 152 CB SER A 15 -17.045 -2.120 9.089 1.00 0.00 C ATOM 153 OG SER A 15 -18.101 -1.915 10.010 1.00 0.00 O ATOM 0 H SER A 15 -15.725 -2.130 6.597 1.00 0.00 H new ATOM 0 HA SER A 15 -18.445 -1.512 7.574 1.00 0.00 H new ATOM 0 HB2 SER A 15 -16.869 -3.189 8.964 1.00 0.00 H new ATOM 0 HB3 SER A 15 -16.125 -1.690 9.484 1.00 0.00 H new ATOM 0 HG SER A 15 -17.872 -2.329 10.868 1.00 0.00 H new ATOM 159 N PRO A 16 -17.827 0.881 8.049 1.00 0.00 N ATOM 160 CA PRO A 16 -17.541 2.318 8.078 1.00 0.00 C ATOM 161 C PRO A 16 -16.603 2.699 9.219 1.00 0.00 C ATOM 162 O PRO A 16 -15.617 3.406 9.016 1.00 0.00 O ATOM 163 CB PRO A 16 -18.919 2.951 8.285 1.00 0.00 C ATOM 164 CG PRO A 16 -19.722 1.895 8.963 1.00 0.00 C ATOM 165 CD PRO A 16 -19.219 0.584 8.427 1.00 0.00 C ATOM 0 HA PRO A 16 -17.036 2.651 7.171 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -18.853 3.852 8.895 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -19.368 3.242 7.335 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -19.600 1.947 10.045 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -20.785 2.019 8.755 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -19.272 -0.204 9.178 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -19.805 0.248 7.571 1.00 0.00 H new ATOM 173 N GLY A 17 -16.917 2.224 10.421 1.00 0.00 N ATOM 174 CA GLY A 17 -16.092 2.526 11.576 1.00 0.00 C ATOM 175 C GLY A 17 -15.493 3.917 11.513 1.00 0.00 C ATOM 176 O GLY A 17 -16.217 4.911 11.474 1.00 0.00 O ATOM 0 H GLY A 17 -17.727 1.636 10.615 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -16.692 2.433 12.481 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -15.290 1.791 11.648 1.00 0.00 H new ATOM 180 N ASP A 18 -14.166 3.987 11.505 1.00 0.00 N ATOM 181 CA ASP A 18 -13.469 5.266 11.448 1.00 0.00 C ATOM 182 C ASP A 18 -12.876 5.500 10.062 1.00 0.00 C ATOM 183 O ASP A 18 -11.973 4.781 9.632 1.00 0.00 O ATOM 184 CB ASP A 18 -12.364 5.317 12.504 1.00 0.00 C ATOM 185 CG ASP A 18 -12.896 5.651 13.883 1.00 0.00 C ATOM 186 OD1 ASP A 18 -13.575 6.690 14.022 1.00 0.00 O ATOM 187 OD2 ASP A 18 -12.634 4.873 14.825 1.00 0.00 O ATOM 0 H ASP A 18 -13.552 3.173 11.537 1.00 0.00 H new ATOM 0 HA ASP A 18 -14.192 6.055 11.652 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -11.853 4.355 12.538 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -11.622 6.061 12.214 1.00 0.00 H new ATOM 192 N LEU A 19 -13.390 6.509 9.366 1.00 0.00 N ATOM 193 CA LEU A 19 -12.912 6.837 8.028 1.00 0.00 C ATOM 194 C LEU A 19 -11.554 7.529 8.089 1.00 0.00 C ATOM 195 O LEU A 19 -10.656 7.228 7.301 1.00 0.00 O ATOM 196 CB LEU A 19 -13.922 7.734 7.310 1.00 0.00 C ATOM 197 CG LEU A 19 -15.052 7.016 6.571 1.00 0.00 C ATOM 198 CD1 LEU A 19 -16.032 6.403 7.560 1.00 0.00 C ATOM 199 CD2 LEU A 19 -15.769 7.974 5.632 1.00 0.00 C ATOM 0 H LEU A 19 -14.138 7.114 9.707 1.00 0.00 H new ATOM 0 HA LEU A 19 -12.800 5.907 7.471 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -14.365 8.408 8.044 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -13.382 8.353 6.594 1.00 0.00 H new ATOM 0 HG LEU A 19 -14.618 6.213 5.976 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -16.829 5.896 7.016 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -15.510 5.684 8.191 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -16.460 7.189 8.182 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -16.570 7.445 5.115 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -16.190 8.799 6.206 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -15.061 8.365 4.901 1.00 0.00 H new ATOM 211 N LEU A 20 -11.410 8.455 9.030 1.00 0.00 N ATOM 212 CA LEU A 20 -10.160 9.189 9.196 1.00 0.00 C ATOM 213 C LEU A 20 -9.037 8.258 9.644 1.00 0.00 C ATOM 214 O LEU A 20 -7.875 8.455 9.289 1.00 0.00 O ATOM 215 CB LEU A 20 -10.339 10.317 10.213 1.00 0.00 C ATOM 216 CG LEU A 20 -11.394 11.369 9.870 1.00 0.00 C ATOM 217 CD1 LEU A 20 -11.596 12.323 11.037 1.00 0.00 C ATOM 218 CD2 LEU A 20 -10.997 12.134 8.616 1.00 0.00 C ATOM 0 H LEU A 20 -12.143 8.716 9.690 1.00 0.00 H new ATOM 0 HA LEU A 20 -9.888 9.618 8.231 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.596 9.874 11.175 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -9.381 10.820 10.340 1.00 0.00 H new ATOM 0 HG LEU A 20 -12.338 10.859 9.677 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -12.350 13.065 10.774 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -11.927 11.763 11.912 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.656 12.826 11.263 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -11.760 12.878 8.387 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -10.042 12.632 8.781 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -10.905 11.440 7.780 1.00 0.00 H new ATOM 230 N ASP A 21 -9.394 7.243 10.423 1.00 0.00 N ATOM 231 CA ASP A 21 -8.417 6.279 10.917 1.00 0.00 C ATOM 232 C ASP A 21 -7.910 5.391 9.786 1.00 0.00 C ATOM 233 O ASP A 21 -6.709 5.149 9.666 1.00 0.00 O ATOM 234 CB ASP A 21 -9.033 5.418 12.021 1.00 0.00 C ATOM 235 CG ASP A 21 -9.381 6.223 13.258 1.00 0.00 C ATOM 236 OD1 ASP A 21 -8.740 7.271 13.483 1.00 0.00 O ATOM 237 OD2 ASP A 21 -10.295 5.806 13.999 1.00 0.00 O ATOM 0 H ASP A 21 -10.352 7.066 10.726 1.00 0.00 H new ATOM 0 HA ASP A 21 -7.572 6.832 11.327 1.00 0.00 H new ATOM 0 HB2 ASP A 21 -9.933 4.934 11.641 1.00 0.00 H new ATOM 0 HB3 ASP A 21 -8.335 4.625 12.291 1.00 0.00 H new ATOM 242 N GLN A 22 -8.832 4.909 8.960 1.00 0.00 N ATOM 243 CA GLN A 22 -8.477 4.046 7.839 1.00 0.00 C ATOM 244 C GLN A 22 -7.890 4.860 6.690 1.00 0.00 C ATOM 245 O GLN A 22 -8.415 5.914 6.331 1.00 0.00 O ATOM 246 CB GLN A 22 -9.705 3.272 7.356 1.00 0.00 C ATOM 247 CG GLN A 22 -10.844 4.165 6.892 1.00 0.00 C ATOM 248 CD GLN A 22 -12.126 3.395 6.644 1.00 0.00 C ATOM 249 OE1 GLN A 22 -12.258 2.239 7.050 1.00 0.00 O ATOM 250 NE2 GLN A 22 -13.080 4.031 5.975 1.00 0.00 N ATOM 0 H GLN A 22 -9.830 5.101 9.045 1.00 0.00 H new ATOM 0 HA GLN A 22 -7.722 3.339 8.182 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.411 2.616 6.536 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.062 2.633 8.163 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -11.026 4.934 7.642 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -10.549 4.677 5.976 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -12.929 4.988 5.657 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -13.965 3.562 5.779 1.00 0.00 H new ATOM 259 N PHE A 23 -6.798 4.363 6.118 1.00 0.00 N ATOM 260 CA PHE A 23 -6.138 5.045 5.011 1.00 0.00 C ATOM 261 C PHE A 23 -7.058 5.126 3.796 1.00 0.00 C ATOM 262 O PHE A 23 -8.034 4.384 3.693 1.00 0.00 O ATOM 263 CB PHE A 23 -4.843 4.320 4.637 1.00 0.00 C ATOM 264 CG PHE A 23 -3.931 4.081 5.806 1.00 0.00 C ATOM 265 CD1 PHE A 23 -4.130 2.997 6.646 1.00 0.00 C ATOM 266 CD2 PHE A 23 -2.875 4.939 6.065 1.00 0.00 C ATOM 267 CE1 PHE A 23 -3.293 2.774 7.722 1.00 0.00 C ATOM 268 CE2 PHE A 23 -2.034 4.721 7.140 1.00 0.00 C ATOM 269 CZ PHE A 23 -2.242 3.637 7.969 1.00 0.00 C ATOM 0 H PHE A 23 -6.352 3.491 6.403 1.00 0.00 H new ATOM 0 HA PHE A 23 -5.899 6.059 5.332 1.00 0.00 H new ATOM 0 HB2 PHE A 23 -5.091 3.363 4.178 1.00 0.00 H new ATOM 0 HB3 PHE A 23 -4.312 4.905 3.886 1.00 0.00 H new ATOM 0 HD1 PHE A 23 -4.949 2.319 6.457 1.00 0.00 H new ATOM 0 HD2 PHE A 23 -2.707 5.788 5.419 1.00 0.00 H new ATOM 0 HE1 PHE A 23 -3.460 1.926 8.370 1.00 0.00 H new ATOM 0 HE2 PHE A 23 -1.215 5.398 7.331 1.00 0.00 H new ATOM 0 HZ PHE A 23 -1.585 3.464 8.809 1.00 0.00 H new ATOM 279 N PHE A 24 -6.739 6.034 2.880 1.00 0.00 N ATOM 280 CA PHE A 24 -7.537 6.214 1.673 1.00 0.00 C ATOM 281 C PHE A 24 -6.644 6.304 0.439 1.00 0.00 C ATOM 282 O PHE A 24 -6.015 7.332 0.186 1.00 0.00 O ATOM 283 CB PHE A 24 -8.396 7.476 1.787 1.00 0.00 C ATOM 284 CG PHE A 24 -8.802 8.047 0.458 1.00 0.00 C ATOM 285 CD1 PHE A 24 -9.768 7.421 -0.313 1.00 0.00 C ATOM 286 CD2 PHE A 24 -8.217 9.209 -0.019 1.00 0.00 C ATOM 287 CE1 PHE A 24 -10.145 7.944 -1.536 1.00 0.00 C ATOM 288 CE2 PHE A 24 -8.590 9.737 -1.241 1.00 0.00 C ATOM 289 CZ PHE A 24 -9.554 9.103 -2.001 1.00 0.00 C ATOM 0 H PHE A 24 -5.934 6.656 2.950 1.00 0.00 H new ATOM 0 HA PHE A 24 -8.189 5.347 1.566 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -9.292 7.245 2.363 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -7.844 8.232 2.345 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -10.232 6.514 0.046 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -7.462 9.708 0.570 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -10.900 7.447 -2.127 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -8.128 10.644 -1.601 1.00 0.00 H new ATOM 0 HZ PHE A 24 -9.845 9.513 -2.957 1.00 0.00 H new ATOM 299 N CYS A 25 -6.593 5.219 -0.327 1.00 0.00 N ATOM 300 CA CYS A 25 -5.776 5.172 -1.534 1.00 0.00 C ATOM 301 C CYS A 25 -6.181 6.276 -2.507 1.00 0.00 C ATOM 302 O CYS A 25 -7.337 6.700 -2.537 1.00 0.00 O ATOM 303 CB CYS A 25 -5.908 3.806 -2.211 1.00 0.00 C ATOM 304 SG CYS A 25 -4.679 3.504 -3.521 1.00 0.00 S ATOM 0 H CYS A 25 -7.108 4.360 -0.133 1.00 0.00 H new ATOM 0 HA CYS A 25 -4.736 5.328 -1.246 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.816 3.027 -1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -6.907 3.719 -2.638 1.00 0.00 H new ATOM 0 HG CYS A 25 -4.423 2.231 -3.591 1.00 0.00 H new ATOM 309 N THR A 26 -5.221 6.736 -3.303 1.00 0.00 N ATOM 310 CA THR A 26 -5.476 7.790 -4.277 1.00 0.00 C ATOM 311 C THR A 26 -5.656 7.214 -5.677 1.00 0.00 C ATOM 312 O THR A 26 -6.370 7.780 -6.505 1.00 0.00 O ATOM 313 CB THR A 26 -4.331 8.821 -4.302 1.00 0.00 C ATOM 314 OG1 THR A 26 -3.102 8.179 -4.659 1.00 0.00 O ATOM 315 CG2 THR A 26 -4.181 9.496 -2.947 1.00 0.00 C ATOM 0 H THR A 26 -4.260 6.395 -3.292 1.00 0.00 H new ATOM 0 HA THR A 26 -6.396 8.287 -3.971 1.00 0.00 H new ATOM 0 HB THR A 26 -4.573 9.582 -5.044 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.380 8.841 -4.674 1.00 0.00 H new ATOM 0 HG21 THR A 26 -3.367 10.219 -2.989 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.109 10.008 -2.691 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.960 8.745 -2.189 1.00 0.00 H new ATOM 323 N THR A 27 -5.005 6.084 -5.935 1.00 0.00 N ATOM 324 CA THR A 27 -5.093 5.431 -7.235 1.00 0.00 C ATOM 325 C THR A 27 -6.468 4.806 -7.444 1.00 0.00 C ATOM 326 O THR A 27 -7.222 5.220 -8.324 1.00 0.00 O ATOM 327 CB THR A 27 -4.017 4.341 -7.390 1.00 0.00 C ATOM 328 OG1 THR A 27 -2.713 4.917 -7.254 1.00 0.00 O ATOM 329 CG2 THR A 27 -4.134 3.653 -8.742 1.00 0.00 C ATOM 0 H THR A 27 -4.411 5.602 -5.260 1.00 0.00 H new ATOM 0 HA THR A 27 -4.929 6.202 -7.988 1.00 0.00 H new ATOM 0 HB THR A 27 -4.169 3.598 -6.607 1.00 0.00 H new ATOM 0 HG1 THR A 27 -2.034 4.217 -7.352 1.00 0.00 H new ATOM 0 HG21 THR A 27 -3.363 2.887 -8.828 1.00 0.00 H new ATOM 0 HG22 THR A 27 -5.117 3.191 -8.831 1.00 0.00 H new ATOM 0 HG23 THR A 27 -4.006 4.388 -9.537 1.00 0.00 H new ATOM 337 N CYS A 28 -6.788 3.806 -6.629 1.00 0.00 N ATOM 338 CA CYS A 28 -8.072 3.123 -6.724 1.00 0.00 C ATOM 339 C CYS A 28 -9.148 3.878 -5.948 1.00 0.00 C ATOM 340 O CYS A 28 -10.293 3.976 -6.389 1.00 0.00 O ATOM 341 CB CYS A 28 -7.953 1.693 -6.192 1.00 0.00 C ATOM 342 SG CYS A 28 -7.656 1.589 -4.398 1.00 0.00 S ATOM 0 H CYS A 28 -6.175 3.451 -5.895 1.00 0.00 H new ATOM 0 HA CYS A 28 -8.361 3.090 -7.774 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -8.868 1.151 -6.430 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -7.139 1.189 -6.714 1.00 0.00 H new ATOM 0 HG CYS A 28 -6.506 2.127 -4.117 1.00 0.00 H new ATOM 347 N GLY A 29 -8.772 4.410 -4.789 1.00 0.00 N ATOM 348 CA GLY A 29 -9.715 5.149 -3.971 1.00 0.00 C ATOM 349 C GLY A 29 -10.413 4.269 -2.953 1.00 0.00 C ATOM 350 O GLY A 29 -11.594 4.459 -2.666 1.00 0.00 O ATOM 0 H GLY A 29 -7.831 4.342 -4.402 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -9.191 5.952 -3.454 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -10.460 5.617 -4.614 1.00 0.00 H new ATOM 354 N GLN A 30 -9.681 3.304 -2.407 1.00 0.00 N ATOM 355 CA GLN A 30 -10.238 2.390 -1.417 1.00 0.00 C ATOM 356 C GLN A 30 -9.825 2.798 -0.006 1.00 0.00 C ATOM 357 O GLN A 30 -8.979 3.674 0.175 1.00 0.00 O ATOM 358 CB GLN A 30 -9.782 0.957 -1.700 1.00 0.00 C ATOM 359 CG GLN A 30 -10.371 0.372 -2.973 1.00 0.00 C ATOM 360 CD GLN A 30 -11.881 0.242 -2.912 1.00 0.00 C ATOM 361 OE1 GLN A 30 -12.365 -0.622 -2.027 1.00 0.00 O flip ATOM 362 NE2 GLN A 30 -12.604 0.910 -3.651 1.00 0.00 N flip ATOM 0 H GLN A 30 -8.701 3.135 -2.633 1.00 0.00 H new ATOM 0 HA GLN A 30 -11.325 2.438 -1.487 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -8.694 0.938 -1.770 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -10.058 0.323 -0.857 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -10.098 1.004 -3.819 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -9.933 -0.609 -3.154 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -12.189 1.562 -4.317 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -13.618 0.811 -3.598 1.00 0.00 H new ATOM 371 N HIS A 31 -10.429 2.158 0.990 1.00 0.00 N ATOM 372 CA HIS A 31 -10.124 2.454 2.385 1.00 0.00 C ATOM 373 C HIS A 31 -9.854 1.172 3.167 1.00 0.00 C ATOM 374 O HIS A 31 -10.377 0.108 2.833 1.00 0.00 O ATOM 375 CB HIS A 31 -11.277 3.225 3.029 1.00 0.00 C ATOM 376 CG HIS A 31 -11.756 4.383 2.209 1.00 0.00 C ATOM 377 ND1 HIS A 31 -12.160 4.447 0.919 1.00 0.00 N flip ATOM 378 CD2 HIS A 31 -11.857 5.665 2.705 1.00 0.00 C flip ATOM 379 CE1 HIS A 31 -12.496 5.754 0.662 1.00 0.00 C flip ATOM 380 NE2 HIS A 31 -12.305 6.468 1.756 1.00 0.00 N flip ATOM 0 H HIS A 31 -11.132 1.431 0.857 1.00 0.00 H new ATOM 0 HA HIS A 31 -9.225 3.070 2.411 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -12.109 2.542 3.199 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -10.959 3.589 4.006 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -11.609 5.966 3.712 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -12.858 6.135 -0.281 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -12.474 7.469 1.852 1.00 0.00 H new ATOM 389 N TYR A 32 -9.035 1.280 4.207 1.00 0.00 N ATOM 390 CA TYR A 32 -8.693 0.129 5.033 1.00 0.00 C ATOM 391 C TYR A 32 -8.321 0.565 6.447 1.00 0.00 C ATOM 392 O TYR A 32 -7.542 1.499 6.637 1.00 0.00 O ATOM 393 CB TYR A 32 -7.534 -0.649 4.407 1.00 0.00 C ATOM 394 CG TYR A 32 -7.698 -0.888 2.923 1.00 0.00 C ATOM 395 CD1 TYR A 32 -7.563 0.152 2.012 1.00 0.00 C ATOM 396 CD2 TYR A 32 -7.987 -2.156 2.431 1.00 0.00 C ATOM 397 CE1 TYR A 32 -7.713 -0.062 0.656 1.00 0.00 C ATOM 398 CE2 TYR A 32 -8.137 -2.379 1.076 1.00 0.00 C ATOM 399 CZ TYR A 32 -7.999 -1.329 0.193 1.00 0.00 C ATOM 400 OH TYR A 32 -8.148 -1.547 -1.158 1.00 0.00 O ATOM 0 H TYR A 32 -8.596 2.153 4.498 1.00 0.00 H new ATOM 0 HA TYR A 32 -9.568 -0.518 5.089 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -6.606 -0.103 4.578 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -7.437 -1.610 4.913 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -7.337 1.145 2.371 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -8.096 -2.981 3.120 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -7.607 0.759 -0.038 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -8.361 -3.370 0.710 1.00 0.00 H new ATOM 0 HH TYR A 32 -8.346 -2.494 -1.317 1.00 0.00 H new ATOM 410 N HIS A 33 -8.885 -0.120 7.438 1.00 0.00 N ATOM 411 CA HIS A 33 -8.613 0.195 8.836 1.00 0.00 C ATOM 412 C HIS A 33 -7.205 -0.244 9.227 1.00 0.00 C ATOM 413 O HIS A 33 -6.754 -1.325 8.852 1.00 0.00 O ATOM 414 CB HIS A 33 -9.642 -0.483 9.742 1.00 0.00 C ATOM 415 CG HIS A 33 -11.017 0.097 9.625 1.00 0.00 C ATOM 416 ND1 HIS A 33 -12.136 -0.665 9.361 1.00 0.00 N ATOM 417 CD2 HIS A 33 -11.453 1.374 9.739 1.00 0.00 C ATOM 418 CE1 HIS A 33 -13.199 0.117 9.316 1.00 0.00 C ATOM 419 NE2 HIS A 33 -12.812 1.360 9.543 1.00 0.00 N ATOM 0 H HIS A 33 -9.532 -0.896 7.298 1.00 0.00 H new ATOM 0 HA HIS A 33 -8.685 1.275 8.961 1.00 0.00 H new ATOM 0 HB2 HIS A 33 -9.683 -1.545 9.500 1.00 0.00 H new ATOM 0 HB3 HIS A 33 -9.310 -0.404 10.777 1.00 0.00 H new ATOM 0 HD2 HIS A 33 -10.845 2.242 9.946 1.00 0.00 H new ATOM 0 HE1 HIS A 33 -14.212 -0.205 9.126 1.00 0.00 H new ATOM 0 HE2 HIS A 33 -13.423 2.176 9.568 1.00 0.00 H new ATOM 427 N GLY A 34 -6.516 0.604 9.985 1.00 0.00 N ATOM 428 CA GLY A 34 -5.166 0.286 10.414 1.00 0.00 C ATOM 429 C GLY A 34 -5.084 -1.048 11.129 1.00 0.00 C ATOM 430 O GLY A 34 -4.006 -1.630 11.248 1.00 0.00 O ATOM 0 H GLY A 34 -6.868 1.505 10.309 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.506 0.271 9.546 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.804 1.072 11.076 1.00 0.00 H new ATOM 434 N MET A 35 -6.225 -1.532 11.608 1.00 0.00 N ATOM 435 CA MET A 35 -6.277 -2.806 12.316 1.00 0.00 C ATOM 436 C MET A 35 -6.612 -3.946 11.359 1.00 0.00 C ATOM 437 O MET A 35 -6.007 -5.017 11.418 1.00 0.00 O ATOM 438 CB MET A 35 -7.313 -2.747 13.440 1.00 0.00 C ATOM 439 CG MET A 35 -8.724 -2.466 12.952 1.00 0.00 C ATOM 440 SD MET A 35 -9.607 -3.965 12.478 1.00 0.00 S ATOM 441 CE MET A 35 -9.543 -4.893 14.009 1.00 0.00 C ATOM 0 H MET A 35 -7.126 -1.062 11.519 1.00 0.00 H new ATOM 0 HA MET A 35 -5.294 -2.994 12.747 1.00 0.00 H new ATOM 0 HB2 MET A 35 -7.306 -3.694 13.979 1.00 0.00 H new ATOM 0 HB3 MET A 35 -7.022 -1.973 14.151 1.00 0.00 H new ATOM 0 HG2 MET A 35 -9.281 -1.954 13.737 1.00 0.00 H new ATOM 0 HG3 MET A 35 -8.681 -1.789 12.099 1.00 0.00 H new ATOM 0 HE1 MET A 35 -10.414 -5.545 14.076 1.00 0.00 H new ATOM 0 HE2 MET A 35 -8.635 -5.496 14.031 1.00 0.00 H new ATOM 0 HE3 MET A 35 -9.541 -4.203 14.853 1.00 0.00 H new ATOM 451 N CYS A 36 -7.578 -3.709 10.479 1.00 0.00 N ATOM 452 CA CYS A 36 -7.994 -4.716 9.510 1.00 0.00 C ATOM 453 C CYS A 36 -6.809 -5.188 8.673 1.00 0.00 C ATOM 454 O CYS A 36 -6.726 -6.358 8.297 1.00 0.00 O ATOM 455 CB CYS A 36 -9.086 -4.155 8.597 1.00 0.00 C ATOM 456 SG CYS A 36 -10.729 -4.056 9.378 1.00 0.00 S ATOM 0 H CYS A 36 -8.088 -2.828 10.417 1.00 0.00 H new ATOM 0 HA CYS A 36 -8.392 -5.570 10.059 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -8.792 -3.159 8.266 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -9.156 -4.779 7.706 1.00 0.00 H new ATOM 0 HG CYS A 36 -10.603 -4.156 10.668 1.00 0.00 H new ATOM 461 N LEU A 37 -5.893 -4.270 8.384 1.00 0.00 N ATOM 462 CA LEU A 37 -4.712 -4.591 7.591 1.00 0.00 C ATOM 463 C LEU A 37 -3.468 -4.662 8.471 1.00 0.00 C ATOM 464 O LEU A 37 -2.411 -5.117 8.034 1.00 0.00 O ATOM 465 CB LEU A 37 -4.512 -3.547 6.491 1.00 0.00 C ATOM 466 CG LEU A 37 -5.230 -3.819 5.168 1.00 0.00 C ATOM 467 CD1 LEU A 37 -5.077 -2.637 4.224 1.00 0.00 C ATOM 468 CD2 LEU A 37 -4.697 -5.091 4.525 1.00 0.00 C ATOM 0 H LEU A 37 -5.946 -3.298 8.687 1.00 0.00 H new ATOM 0 HA LEU A 37 -4.868 -5.568 7.133 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -4.845 -2.581 6.870 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -3.444 -3.460 6.290 1.00 0.00 H new ATOM 0 HG LEU A 37 -6.291 -3.957 5.374 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -5.594 -2.849 3.288 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -5.507 -1.747 4.683 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -4.019 -2.466 4.023 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -5.219 -5.270 3.585 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -3.630 -4.982 4.333 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -4.860 -5.934 5.196 1.00 0.00 H new ATOM 480 N ASP A 38 -3.603 -4.212 9.714 1.00 0.00 N ATOM 481 CA ASP A 38 -2.491 -4.227 10.658 1.00 0.00 C ATOM 482 C ASP A 38 -1.438 -3.193 10.273 1.00 0.00 C ATOM 483 O ASP A 38 -0.238 -3.436 10.409 1.00 0.00 O ATOM 484 CB ASP A 38 -1.861 -5.620 10.713 1.00 0.00 C ATOM 485 CG ASP A 38 -1.014 -5.822 11.954 1.00 0.00 C ATOM 486 OD1 ASP A 38 -0.478 -4.822 12.477 1.00 0.00 O ATOM 487 OD2 ASP A 38 -0.886 -6.981 12.402 1.00 0.00 O ATOM 0 H ASP A 38 -4.471 -3.832 10.091 1.00 0.00 H new ATOM 0 HA ASP A 38 -2.879 -3.973 11.644 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.648 -6.373 10.687 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -1.245 -5.772 9.827 1.00 0.00 H new ATOM 492 N ILE A 39 -1.894 -2.042 9.792 1.00 0.00 N ATOM 493 CA ILE A 39 -0.990 -0.972 9.388 1.00 0.00 C ATOM 494 C ILE A 39 -0.900 0.107 10.462 1.00 0.00 C ATOM 495 O ILE A 39 -1.909 0.500 11.047 1.00 0.00 O ATOM 496 CB ILE A 39 -1.439 -0.326 8.064 1.00 0.00 C ATOM 497 CG1 ILE A 39 -1.575 -1.389 6.973 1.00 0.00 C ATOM 498 CG2 ILE A 39 -0.454 0.754 7.641 1.00 0.00 C ATOM 499 CD1 ILE A 39 -2.241 -0.881 5.713 1.00 0.00 C ATOM 0 H ILE A 39 -2.884 -1.826 9.672 1.00 0.00 H new ATOM 0 HA ILE A 39 -0.008 -1.425 9.248 1.00 0.00 H new ATOM 0 HB ILE A 39 -2.414 0.138 8.215 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -0.585 -1.770 6.723 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -2.149 -2.228 7.365 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.785 1.201 6.704 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.404 1.523 8.412 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.533 0.313 7.504 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -2.304 -1.689 4.984 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -3.244 -0.527 5.949 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -1.655 -0.061 5.297 1.00 0.00 H new ATOM 511 N ALA A 40 0.315 0.582 10.716 1.00 0.00 N ATOM 512 CA ALA A 40 0.536 1.618 11.717 1.00 0.00 C ATOM 513 C ALA A 40 0.295 3.006 11.133 1.00 0.00 C ATOM 514 O ALA A 40 0.964 3.416 10.183 1.00 0.00 O ATOM 515 CB ALA A 40 1.947 1.517 12.278 1.00 0.00 C ATOM 0 H ALA A 40 1.161 0.266 10.242 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.177 1.464 12.527 1.00 0.00 H new ATOM 0 HB1 ALA A 40 2.098 2.297 13.024 1.00 0.00 H new ATOM 0 HB2 ALA A 40 2.086 0.540 12.741 1.00 0.00 H new ATOM 0 HB3 ALA A 40 2.669 1.642 11.471 1.00 0.00 H new ATOM 521 N VAL A 41 -0.665 3.726 11.705 1.00 0.00 N ATOM 522 CA VAL A 41 -0.994 5.068 11.242 1.00 0.00 C ATOM 523 C VAL A 41 0.176 6.024 11.450 1.00 0.00 C ATOM 524 O VAL A 41 0.578 6.294 12.583 1.00 0.00 O ATOM 525 CB VAL A 41 -2.233 5.625 11.967 1.00 0.00 C ATOM 526 CG1 VAL A 41 -2.560 7.025 11.469 1.00 0.00 C ATOM 527 CG2 VAL A 41 -3.421 4.694 11.782 1.00 0.00 C ATOM 0 H VAL A 41 -1.229 3.401 12.491 1.00 0.00 H new ATOM 0 HA VAL A 41 -1.211 4.990 10.177 1.00 0.00 H new ATOM 0 HB VAL A 41 -2.011 5.687 13.032 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.438 7.402 11.993 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.714 7.685 11.658 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.762 6.992 10.398 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -4.288 5.103 12.301 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.646 4.598 10.720 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -3.182 3.713 12.193 1.00 0.00 H new ATOM 537 N THR A 42 0.720 6.535 10.350 1.00 0.00 N ATOM 538 CA THR A 42 1.844 7.460 10.412 1.00 0.00 C ATOM 539 C THR A 42 1.538 8.748 9.655 1.00 0.00 C ATOM 540 O THR A 42 0.721 8.777 8.735 1.00 0.00 O ATOM 541 CB THR A 42 3.124 6.829 9.831 1.00 0.00 C ATOM 542 OG1 THR A 42 2.825 6.156 8.603 1.00 0.00 O ATOM 543 CG2 THR A 42 3.737 5.846 10.817 1.00 0.00 C ATOM 0 H THR A 42 0.400 6.323 9.405 1.00 0.00 H new ATOM 0 HA THR A 42 2.007 7.690 11.465 1.00 0.00 H new ATOM 0 HB THR A 42 3.842 7.627 9.642 1.00 0.00 H new ATOM 0 HG1 THR A 42 2.294 5.354 8.790 1.00 0.00 H new ATOM 0 HG21 THR A 42 4.639 5.413 10.386 1.00 0.00 H new ATOM 0 HG22 THR A 42 3.990 6.367 11.740 1.00 0.00 H new ATOM 0 HG23 THR A 42 3.021 5.053 11.033 1.00 0.00 H new ATOM 551 N PRO A 43 2.209 9.840 10.050 1.00 0.00 N ATOM 552 CA PRO A 43 2.026 11.152 9.421 1.00 0.00 C ATOM 553 C PRO A 43 2.588 11.199 8.004 1.00 0.00 C ATOM 554 O PRO A 43 2.349 12.152 7.262 1.00 0.00 O ATOM 555 CB PRO A 43 2.807 12.097 10.338 1.00 0.00 C ATOM 556 CG PRO A 43 3.834 11.233 10.986 1.00 0.00 C ATOM 557 CD PRO A 43 3.198 9.879 11.140 1.00 0.00 C ATOM 0 HA PRO A 43 0.972 11.411 9.317 1.00 0.00 H new ATOM 0 HB2 PRO A 43 3.270 12.905 9.772 1.00 0.00 H new ATOM 0 HB3 PRO A 43 2.154 12.559 11.078 1.00 0.00 H new ATOM 0 HG2 PRO A 43 4.735 11.174 10.376 1.00 0.00 H new ATOM 0 HG3 PRO A 43 4.130 11.638 11.954 1.00 0.00 H new ATOM 0 HD2 PRO A 43 3.931 9.078 11.046 1.00 0.00 H new ATOM 0 HD3 PRO A 43 2.725 9.766 12.116 1.00 0.00 H new ATOM 565 N LEU A 44 3.335 10.164 7.635 1.00 0.00 N ATOM 566 CA LEU A 44 3.931 10.087 6.305 1.00 0.00 C ATOM 567 C LEU A 44 3.004 9.364 5.334 1.00 0.00 C ATOM 568 O LEU A 44 2.710 9.866 4.249 1.00 0.00 O ATOM 569 CB LEU A 44 5.280 9.369 6.371 1.00 0.00 C ATOM 570 CG LEU A 44 6.237 9.629 5.206 1.00 0.00 C ATOM 571 CD1 LEU A 44 6.628 11.098 5.155 1.00 0.00 C ATOM 572 CD2 LEU A 44 7.473 8.750 5.324 1.00 0.00 C ATOM 0 H LEU A 44 3.542 9.367 8.237 1.00 0.00 H new ATOM 0 HA LEU A 44 4.084 11.103 5.943 1.00 0.00 H new ATOM 0 HB2 LEU A 44 5.778 9.659 7.296 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.096 8.296 6.431 1.00 0.00 H new ATOM 0 HG LEU A 44 5.725 9.378 4.277 1.00 0.00 H new ATOM 0 HD11 LEU A 44 7.309 11.264 4.320 1.00 0.00 H new ATOM 0 HD12 LEU A 44 5.735 11.708 5.022 1.00 0.00 H new ATOM 0 HD13 LEU A 44 7.121 11.376 6.087 1.00 0.00 H new ATOM 0 HD21 LEU A 44 8.142 8.949 4.487 1.00 0.00 H new ATOM 0 HD22 LEU A 44 7.987 8.969 6.260 1.00 0.00 H new ATOM 0 HD23 LEU A 44 7.176 7.701 5.310 1.00 0.00 H new ATOM 584 N LYS A 45 2.544 8.182 5.732 1.00 0.00 N ATOM 585 CA LYS A 45 1.647 7.390 4.899 1.00 0.00 C ATOM 586 C LYS A 45 0.384 8.176 4.560 1.00 0.00 C ATOM 587 O LYS A 45 0.098 8.434 3.391 1.00 0.00 O ATOM 588 CB LYS A 45 1.274 6.087 5.611 1.00 0.00 C ATOM 589 CG LYS A 45 2.440 5.126 5.770 1.00 0.00 C ATOM 590 CD LYS A 45 2.011 3.838 6.453 1.00 0.00 C ATOM 591 CE LYS A 45 3.174 3.177 7.176 1.00 0.00 C ATOM 592 NZ LYS A 45 2.988 1.704 7.294 1.00 0.00 N ATOM 0 H LYS A 45 2.778 7.752 6.627 1.00 0.00 H new ATOM 0 HA LYS A 45 2.167 7.154 3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 45 0.872 6.323 6.596 1.00 0.00 H new ATOM 0 HB3 LYS A 45 0.479 5.592 5.053 1.00 0.00 H new ATOM 0 HG2 LYS A 45 2.860 4.897 4.791 1.00 0.00 H new ATOM 0 HG3 LYS A 45 3.229 5.602 6.352 1.00 0.00 H new ATOM 0 HD2 LYS A 45 1.213 4.050 7.164 1.00 0.00 H new ATOM 0 HD3 LYS A 45 1.603 3.150 5.712 1.00 0.00 H new ATOM 0 HE2 LYS A 45 4.100 3.384 6.640 1.00 0.00 H new ATOM 0 HE3 LYS A 45 3.277 3.611 8.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.887 1.262 7.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 2.266 1.502 8.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 2.681 1.318 6.378 1.00 0.00 H new ATOM 606 N ARG A 46 -0.367 8.553 5.589 1.00 0.00 N ATOM 607 CA ARG A 46 -1.599 9.309 5.399 1.00 0.00 C ATOM 608 C ARG A 46 -1.468 10.276 4.226 1.00 0.00 C ATOM 609 O ARG A 46 -2.391 10.424 3.425 1.00 0.00 O ATOM 610 CB ARG A 46 -1.950 10.081 6.673 1.00 0.00 C ATOM 611 CG ARG A 46 -2.375 9.189 7.828 1.00 0.00 C ATOM 612 CD ARG A 46 -2.361 9.943 9.148 1.00 0.00 C ATOM 613 NE ARG A 46 -3.431 10.935 9.223 1.00 0.00 N ATOM 614 CZ ARG A 46 -4.714 10.622 9.371 1.00 0.00 C ATOM 615 NH1 ARG A 46 -5.084 9.352 9.459 1.00 0.00 N ATOM 616 NH2 ARG A 46 -5.629 11.581 9.431 1.00 0.00 N ATOM 0 H ARG A 46 -0.144 8.347 6.563 1.00 0.00 H new ATOM 0 HA ARG A 46 -2.399 8.602 5.178 1.00 0.00 H new ATOM 0 HB2 ARG A 46 -1.086 10.671 6.980 1.00 0.00 H new ATOM 0 HB3 ARG A 46 -2.754 10.783 6.452 1.00 0.00 H new ATOM 0 HG2 ARG A 46 -3.376 8.801 7.640 1.00 0.00 H new ATOM 0 HG3 ARG A 46 -1.707 8.330 7.891 1.00 0.00 H new ATOM 0 HD2 ARG A 46 -2.464 9.236 9.971 1.00 0.00 H new ATOM 0 HD3 ARG A 46 -1.398 10.438 9.272 1.00 0.00 H new ATOM 0 HE ARG A 46 -3.180 11.921 9.158 1.00 0.00 H new ATOM 0 HH11 ARG A 46 -4.383 8.612 9.413 1.00 0.00 H new ATOM 0 HH12 ARG A 46 -6.069 9.115 9.573 1.00 0.00 H new ATOM 0 HH21 ARG A 46 -5.348 12.559 9.363 1.00 0.00 H new ATOM 0 HH22 ARG A 46 -6.614 11.340 9.545 1.00 0.00 H new ATOM 630 N ALA A 47 -0.315 10.931 4.131 1.00 0.00 N ATOM 631 CA ALA A 47 -0.063 11.882 3.055 1.00 0.00 C ATOM 632 C ALA A 47 -0.048 11.185 1.699 1.00 0.00 C ATOM 633 O ALA A 47 1.010 10.992 1.101 1.00 0.00 O ATOM 634 CB ALA A 47 1.251 12.610 3.292 1.00 0.00 C ATOM 0 H ALA A 47 0.459 10.820 4.786 1.00 0.00 H new ATOM 0 HA ALA A 47 -0.873 12.611 3.050 1.00 0.00 H new ATOM 0 HB1 ALA A 47 1.427 13.317 2.481 1.00 0.00 H new ATOM 0 HB2 ALA A 47 1.203 13.148 4.239 1.00 0.00 H new ATOM 0 HB3 ALA A 47 2.066 11.887 3.326 1.00 0.00 H new ATOM 640 N GLY A 48 -1.229 10.807 1.219 1.00 0.00 N ATOM 641 CA GLY A 48 -1.328 10.135 -0.063 1.00 0.00 C ATOM 642 C GLY A 48 -1.032 8.651 0.036 1.00 0.00 C ATOM 643 O GLY A 48 -0.427 8.071 -0.865 1.00 0.00 O ATOM 0 H GLY A 48 -2.119 10.954 1.695 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.330 10.276 -0.467 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.633 10.595 -0.766 1.00 0.00 H new ATOM 647 N TRP A 49 -1.459 8.037 1.133 1.00 0.00 N ATOM 648 CA TRP A 49 -1.235 6.612 1.347 1.00 0.00 C ATOM 649 C TRP A 49 -1.434 5.829 0.054 1.00 0.00 C ATOM 650 O TRP A 49 -2.080 6.308 -0.878 1.00 0.00 O ATOM 651 CB TRP A 49 -2.180 6.083 2.428 1.00 0.00 C ATOM 652 CG TRP A 49 -2.058 4.606 2.652 1.00 0.00 C ATOM 653 CD1 TRP A 49 -0.993 3.945 3.195 1.00 0.00 C ATOM 654 CD2 TRP A 49 -3.035 3.608 2.339 1.00 0.00 C ATOM 655 NE1 TRP A 49 -1.249 2.596 3.237 1.00 0.00 N ATOM 656 CE2 TRP A 49 -2.496 2.363 2.718 1.00 0.00 C ATOM 657 CE3 TRP A 49 -4.314 3.645 1.776 1.00 0.00 C ATOM 658 CZ2 TRP A 49 -3.192 1.169 2.552 1.00 0.00 C ATOM 659 CZ3 TRP A 49 -5.003 2.458 1.611 1.00 0.00 C ATOM 660 CH2 TRP A 49 -4.441 1.234 1.998 1.00 0.00 C ATOM 0 H TRP A 49 -1.962 8.503 1.888 1.00 0.00 H new ATOM 0 HA TRP A 49 -0.205 6.477 1.676 1.00 0.00 H new ATOM 0 HB2 TRP A 49 -1.977 6.603 3.364 1.00 0.00 H new ATOM 0 HB3 TRP A 49 -3.207 6.317 2.149 1.00 0.00 H new ATOM 0 HD1 TRP A 49 -0.084 4.414 3.540 1.00 0.00 H new ATOM 0 HE1 TRP A 49 -0.614 1.883 3.596 1.00 0.00 H new ATOM 0 HE3 TRP A 49 -4.756 4.584 1.475 1.00 0.00 H new ATOM 0 HZ2 TRP A 49 -2.761 0.225 2.850 1.00 0.00 H new ATOM 0 HZ3 TRP A 49 -5.992 2.474 1.176 1.00 0.00 H new ATOM 0 HH2 TRP A 49 -5.005 0.324 1.856 1.00 0.00 H new ATOM 671 N GLN A 50 -0.874 4.625 0.004 1.00 0.00 N ATOM 672 CA GLN A 50 -0.990 3.777 -1.177 1.00 0.00 C ATOM 673 C GLN A 50 -1.319 2.340 -0.785 1.00 0.00 C ATOM 674 O GLN A 50 -0.479 1.628 -0.234 1.00 0.00 O ATOM 675 CB GLN A 50 0.307 3.814 -1.986 1.00 0.00 C ATOM 676 CG GLN A 50 0.352 4.933 -3.014 1.00 0.00 C ATOM 677 CD GLN A 50 1.170 4.569 -4.237 1.00 0.00 C ATOM 678 OE1 GLN A 50 2.312 5.006 -4.387 1.00 0.00 O ATOM 679 NE2 GLN A 50 0.590 3.765 -5.120 1.00 0.00 N ATOM 0 H GLN A 50 -0.336 4.215 0.767 1.00 0.00 H new ATOM 0 HA GLN A 50 -1.804 4.162 -1.792 1.00 0.00 H new ATOM 0 HB2 GLN A 50 1.149 3.926 -1.302 1.00 0.00 H new ATOM 0 HB3 GLN A 50 0.435 2.859 -2.495 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -0.664 5.180 -3.322 1.00 0.00 H new ATOM 0 HG3 GLN A 50 0.772 5.827 -2.554 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -0.358 3.426 -4.956 1.00 0.00 H new ATOM 0 HE22 GLN A 50 1.092 3.486 -5.963 1.00 0.00 H new ATOM 688 N CYS A 51 -2.547 1.920 -1.073 1.00 0.00 N ATOM 689 CA CYS A 51 -2.988 0.569 -0.751 1.00 0.00 C ATOM 690 C CYS A 51 -2.050 -0.470 -1.360 1.00 0.00 C ATOM 691 O CYS A 51 -1.356 -0.214 -2.344 1.00 0.00 O ATOM 692 CB CYS A 51 -4.415 0.342 -1.255 1.00 0.00 C ATOM 693 SG CYS A 51 -4.514 -0.159 -3.003 1.00 0.00 S ATOM 0 H CYS A 51 -3.254 2.497 -1.529 1.00 0.00 H new ATOM 0 HA CYS A 51 -2.970 0.457 0.333 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -4.888 -0.424 -0.641 1.00 0.00 H new ATOM 0 HB3 CYS A 51 -4.988 1.259 -1.118 1.00 0.00 H new ATOM 0 HG CYS A 51 -5.568 0.373 -3.548 1.00 0.00 H new ATOM 698 N PRO A 52 -2.028 -1.670 -0.762 1.00 0.00 N ATOM 699 CA PRO A 52 -1.181 -2.771 -1.229 1.00 0.00 C ATOM 700 C PRO A 52 -1.649 -3.337 -2.565 1.00 0.00 C ATOM 701 O PRO A 52 -1.002 -4.212 -3.140 1.00 0.00 O ATOM 702 CB PRO A 52 -1.324 -3.822 -0.124 1.00 0.00 C ATOM 703 CG PRO A 52 -2.644 -3.535 0.503 1.00 0.00 C ATOM 704 CD PRO A 52 -2.829 -2.045 0.416 1.00 0.00 C ATOM 0 HA PRO A 52 -0.154 -2.450 -1.401 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -1.291 -4.832 -0.532 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -0.515 -3.745 0.603 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -3.446 -4.059 -0.018 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -2.665 -3.871 1.540 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -3.878 -1.777 0.291 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -2.477 -1.543 1.317 1.00 0.00 H new ATOM 712 N GLU A 53 -2.777 -2.831 -3.054 1.00 0.00 N ATOM 713 CA GLU A 53 -3.332 -3.287 -4.323 1.00 0.00 C ATOM 714 C GLU A 53 -2.894 -2.376 -5.467 1.00 0.00 C ATOM 715 O GLU A 53 -2.942 -2.761 -6.635 1.00 0.00 O ATOM 716 CB GLU A 53 -4.859 -3.335 -4.250 1.00 0.00 C ATOM 717 CG GLU A 53 -5.388 -4.078 -3.035 1.00 0.00 C ATOM 718 CD GLU A 53 -5.615 -5.552 -3.305 1.00 0.00 C ATOM 719 OE1 GLU A 53 -4.661 -6.227 -3.747 1.00 0.00 O ATOM 720 OE2 GLU A 53 -6.745 -6.031 -3.075 1.00 0.00 O ATOM 0 H GLU A 53 -3.324 -2.105 -2.591 1.00 0.00 H new ATOM 0 HA GLU A 53 -2.954 -4.291 -4.516 1.00 0.00 H new ATOM 0 HB2 GLU A 53 -5.246 -2.316 -4.239 1.00 0.00 H new ATOM 0 HB3 GLU A 53 -5.242 -3.812 -5.152 1.00 0.00 H new ATOM 0 HG2 GLU A 53 -4.683 -3.968 -2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 53 -6.325 -3.623 -2.715 1.00 0.00 H new ATOM 727 N CYS A 54 -2.469 -1.165 -5.121 1.00 0.00 N ATOM 728 CA CYS A 54 -2.024 -0.198 -6.117 1.00 0.00 C ATOM 729 C CYS A 54 -0.529 0.073 -5.981 1.00 0.00 C ATOM 730 O CYS A 54 0.138 0.441 -6.949 1.00 0.00 O ATOM 731 CB CYS A 54 -2.806 1.110 -5.973 1.00 0.00 C ATOM 732 SG CYS A 54 -4.562 0.981 -6.438 1.00 0.00 S ATOM 0 H CYS A 54 -2.424 -0.830 -4.159 1.00 0.00 H new ATOM 0 HA CYS A 54 -2.211 -0.619 -7.105 1.00 0.00 H new ATOM 0 HB2 CYS A 54 -2.739 1.449 -4.939 1.00 0.00 H new ATOM 0 HB3 CYS A 54 -2.333 1.874 -6.590 1.00 0.00 H new ATOM 0 HG CYS A 54 -5.305 1.239 -5.403 1.00 0.00 H new ATOM 737 N LYS A 55 -0.007 -0.110 -4.773 1.00 0.00 N ATOM 738 CA LYS A 55 1.410 0.112 -4.509 1.00 0.00 C ATOM 739 C LYS A 55 2.276 -0.676 -5.486 1.00 0.00 C ATOM 740 O LYS A 55 1.989 -1.834 -5.790 1.00 0.00 O ATOM 741 CB LYS A 55 1.750 -0.287 -3.071 1.00 0.00 C ATOM 742 CG LYS A 55 3.224 -0.586 -2.856 1.00 0.00 C ATOM 743 CD LYS A 55 3.538 -0.816 -1.387 1.00 0.00 C ATOM 744 CE LYS A 55 3.245 -2.249 -0.973 1.00 0.00 C ATOM 745 NZ LYS A 55 2.787 -2.335 0.442 1.00 0.00 N ATOM 0 H LYS A 55 -0.545 -0.412 -3.960 1.00 0.00 H new ATOM 0 HA LYS A 55 1.617 1.174 -4.644 1.00 0.00 H new ATOM 0 HB2 LYS A 55 1.449 0.517 -2.399 1.00 0.00 H new ATOM 0 HB3 LYS A 55 1.166 -1.166 -2.799 1.00 0.00 H new ATOM 0 HG2 LYS A 55 3.505 -1.468 -3.431 1.00 0.00 H new ATOM 0 HG3 LYS A 55 3.823 0.244 -3.231 1.00 0.00 H new ATOM 0 HD2 LYS A 55 4.587 -0.589 -1.198 1.00 0.00 H new ATOM 0 HD3 LYS A 55 2.949 -0.132 -0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 55 2.481 -2.667 -1.628 1.00 0.00 H new ATOM 0 HE3 LYS A 55 4.142 -2.855 -1.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.146 -3.212 0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 3.148 -1.517 0.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 1.747 -2.335 0.471 1.00 0.00 H new ATOM 759 N VAL A 56 3.338 -0.042 -5.973 1.00 0.00 N ATOM 760 CA VAL A 56 4.247 -0.685 -6.914 1.00 0.00 C ATOM 761 C VAL A 56 5.686 -0.240 -6.678 1.00 0.00 C ATOM 762 O VAL A 56 5.952 0.621 -5.839 1.00 0.00 O ATOM 763 CB VAL A 56 3.858 -0.376 -8.372 1.00 0.00 C ATOM 764 CG1 VAL A 56 2.402 -0.739 -8.624 1.00 0.00 C ATOM 765 CG2 VAL A 56 4.114 1.089 -8.692 1.00 0.00 C ATOM 0 H VAL A 56 3.590 0.916 -5.731 1.00 0.00 H new ATOM 0 HA VAL A 56 4.169 -1.759 -6.746 1.00 0.00 H new ATOM 0 HB VAL A 56 4.478 -0.982 -9.032 1.00 0.00 H new ATOM 0 HG11 VAL A 56 2.145 -0.514 -9.659 1.00 0.00 H new ATOM 0 HG12 VAL A 56 2.254 -1.803 -8.436 1.00 0.00 H new ATOM 0 HG13 VAL A 56 1.762 -0.161 -7.957 1.00 0.00 H new ATOM 0 HG21 VAL A 56 3.834 1.290 -9.726 1.00 0.00 H new ATOM 0 HG22 VAL A 56 3.520 1.716 -8.027 1.00 0.00 H new ATOM 0 HG23 VAL A 56 5.172 1.312 -8.553 1.00 0.00 H new ATOM 775 N CYS A 57 6.612 -0.832 -7.425 1.00 0.00 N ATOM 776 CA CYS A 57 8.026 -0.498 -7.299 1.00 0.00 C ATOM 777 C CYS A 57 8.301 0.908 -7.823 1.00 0.00 C ATOM 778 O CYS A 57 7.618 1.388 -8.727 1.00 0.00 O ATOM 779 CB CYS A 57 8.881 -1.514 -8.058 1.00 0.00 C ATOM 780 SG CYS A 57 10.674 -1.213 -7.939 1.00 0.00 S ATOM 0 H CYS A 57 6.408 -1.546 -8.124 1.00 0.00 H new ATOM 0 HA CYS A 57 8.289 -0.530 -6.242 1.00 0.00 H new ATOM 0 HB2 CYS A 57 8.665 -2.512 -7.677 1.00 0.00 H new ATOM 0 HB3 CYS A 57 8.591 -1.505 -9.109 1.00 0.00 H new ATOM 0 HG CYS A 57 11.317 -2.208 -8.473 1.00 0.00 H new ATOM 785 N GLN A 58 9.306 1.562 -7.249 1.00 0.00 N ATOM 786 CA GLN A 58 9.671 2.913 -7.658 1.00 0.00 C ATOM 787 C GLN A 58 10.955 2.904 -8.481 1.00 0.00 C ATOM 788 O GLN A 58 11.224 3.835 -9.239 1.00 0.00 O ATOM 789 CB GLN A 58 9.842 3.811 -6.432 1.00 0.00 C ATOM 790 CG GLN A 58 8.570 3.978 -5.617 1.00 0.00 C ATOM 791 CD GLN A 58 7.500 4.756 -6.358 1.00 0.00 C ATOM 792 OE1 GLN A 58 6.845 4.102 -7.309 1.00 0.00 O flip ATOM 793 NE2 GLN A 58 7.266 5.932 -6.078 1.00 0.00 N flip ATOM 0 H GLN A 58 9.882 1.178 -6.500 1.00 0.00 H new ATOM 0 HA GLN A 58 8.867 3.308 -8.279 1.00 0.00 H new ATOM 0 HB2 GLN A 58 10.621 3.395 -5.793 1.00 0.00 H new ATOM 0 HB3 GLN A 58 10.187 4.793 -6.757 1.00 0.00 H new ATOM 0 HG2 GLN A 58 8.181 2.995 -5.352 1.00 0.00 H new ATOM 0 HG3 GLN A 58 8.805 4.490 -4.684 1.00 0.00 H new ATOM 0 HE21 GLN A 58 7.795 6.395 -5.339 1.00 0.00 H new ATOM 0 HE22 GLN A 58 6.543 6.443 -6.585 1.00 0.00 H new ATOM 802 N ASN A 59 11.744 1.847 -8.325 1.00 0.00 N ATOM 803 CA ASN A 59 13.001 1.718 -9.053 1.00 0.00 C ATOM 804 C ASN A 59 12.748 1.387 -10.521 1.00 0.00 C ATOM 805 O ASN A 59 13.309 2.018 -11.417 1.00 0.00 O ATOM 806 CB ASN A 59 13.874 0.633 -8.418 1.00 0.00 C ATOM 807 CG ASN A 59 14.565 1.113 -7.156 1.00 0.00 C ATOM 808 OD1 ASN A 59 15.427 1.991 -7.203 1.00 0.00 O ATOM 809 ND2 ASN A 59 14.189 0.538 -6.020 1.00 0.00 N ATOM 0 H ASN A 59 11.536 1.067 -7.701 1.00 0.00 H new ATOM 0 HA ASN A 59 13.523 2.673 -8.998 1.00 0.00 H new ATOM 0 HB2 ASN A 59 13.258 -0.235 -8.184 1.00 0.00 H new ATOM 0 HB3 ASN A 59 14.624 0.306 -9.138 1.00 0.00 H new ATOM 0 HD21 ASN A 59 14.619 0.820 -5.139 1.00 0.00 H new ATOM 0 HD22 ASN A 59 13.470 -0.186 -6.028 1.00 0.00 H new ATOM 816 N CYS A 60 11.899 0.393 -10.760 1.00 0.00 N ATOM 817 CA CYS A 60 11.570 -0.023 -12.118 1.00 0.00 C ATOM 818 C CYS A 60 10.194 0.494 -12.527 1.00 0.00 C ATOM 819 O CYS A 60 9.824 0.446 -13.700 1.00 0.00 O ATOM 820 CB CYS A 60 11.608 -1.548 -12.230 1.00 0.00 C ATOM 821 SG CYS A 60 10.247 -2.391 -11.361 1.00 0.00 S ATOM 0 H CYS A 60 11.426 -0.140 -10.030 1.00 0.00 H new ATOM 0 HA CYS A 60 12.314 0.403 -12.792 1.00 0.00 H new ATOM 0 HB2 CYS A 60 11.579 -1.825 -13.284 1.00 0.00 H new ATOM 0 HB3 CYS A 60 12.557 -1.907 -11.832 1.00 0.00 H new ATOM 0 HG CYS A 60 10.306 -2.116 -10.092 1.00 0.00 H new ATOM 826 N LYS A 61 9.441 0.990 -11.551 1.00 0.00 N ATOM 827 CA LYS A 61 8.106 1.518 -11.808 1.00 0.00 C ATOM 828 C LYS A 61 7.222 0.466 -12.469 1.00 0.00 C ATOM 829 O LYS A 61 6.655 0.700 -13.535 1.00 0.00 O ATOM 830 CB LYS A 61 8.189 2.761 -12.697 1.00 0.00 C ATOM 831 CG LYS A 61 8.871 3.942 -12.029 1.00 0.00 C ATOM 832 CD LYS A 61 7.979 4.579 -10.977 1.00 0.00 C ATOM 833 CE LYS A 61 7.116 5.682 -11.572 1.00 0.00 C ATOM 834 NZ LYS A 61 5.825 5.155 -12.094 1.00 0.00 N ATOM 0 H LYS A 61 9.732 1.037 -10.575 1.00 0.00 H new ATOM 0 HA LYS A 61 7.661 1.792 -10.851 1.00 0.00 H new ATOM 0 HB2 LYS A 61 8.729 2.509 -13.610 1.00 0.00 H new ATOM 0 HB3 LYS A 61 7.182 3.054 -12.993 1.00 0.00 H new ATOM 0 HG2 LYS A 61 9.802 3.612 -11.567 1.00 0.00 H new ATOM 0 HG3 LYS A 61 9.135 4.685 -12.782 1.00 0.00 H new ATOM 0 HD2 LYS A 61 7.340 3.817 -10.530 1.00 0.00 H new ATOM 0 HD3 LYS A 61 8.594 4.989 -10.176 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.919 6.439 -10.812 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.660 6.174 -12.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 5.097 5.895 -12.032 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.943 4.868 -13.087 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 5.532 4.333 -11.529 1.00 0.00 H new ATOM 848 N GLN A 62 7.110 -0.693 -11.828 1.00 0.00 N ATOM 849 CA GLN A 62 6.293 -1.781 -12.355 1.00 0.00 C ATOM 850 C GLN A 62 5.815 -2.696 -11.232 1.00 0.00 C ATOM 851 O GLN A 62 6.405 -2.730 -10.152 1.00 0.00 O ATOM 852 CB GLN A 62 7.086 -2.589 -13.384 1.00 0.00 C ATOM 853 CG GLN A 62 7.537 -1.771 -14.583 1.00 0.00 C ATOM 854 CD GLN A 62 6.378 -1.139 -15.328 1.00 0.00 C ATOM 855 OE1 GLN A 62 5.265 -1.666 -15.330 1.00 0.00 O ATOM 856 NE2 GLN A 62 6.633 -0.003 -15.967 1.00 0.00 N ATOM 0 H GLN A 62 7.574 -0.903 -10.944 1.00 0.00 H new ATOM 0 HA GLN A 62 5.420 -1.345 -12.840 1.00 0.00 H new ATOM 0 HB2 GLN A 62 7.962 -3.020 -12.899 1.00 0.00 H new ATOM 0 HB3 GLN A 62 6.473 -3.420 -13.732 1.00 0.00 H new ATOM 0 HG2 GLN A 62 8.219 -0.989 -14.249 1.00 0.00 H new ATOM 0 HG3 GLN A 62 8.096 -2.411 -15.265 1.00 0.00 H new ATOM 0 HE21 GLN A 62 7.570 0.399 -15.939 1.00 0.00 H new ATOM 0 HE22 GLN A 62 5.892 0.468 -16.486 1.00 0.00 H new ATOM 865 N SER A 63 4.742 -3.435 -11.494 1.00 0.00 N ATOM 866 CA SER A 63 4.181 -4.347 -10.504 1.00 0.00 C ATOM 867 C SER A 63 4.354 -5.798 -10.943 1.00 0.00 C ATOM 868 O SER A 63 3.859 -6.203 -11.993 1.00 0.00 O ATOM 869 CB SER A 63 2.699 -4.042 -10.281 1.00 0.00 C ATOM 870 OG SER A 63 1.913 -4.518 -11.360 1.00 0.00 O ATOM 0 H SER A 63 4.243 -3.420 -12.384 1.00 0.00 H new ATOM 0 HA SER A 63 4.719 -4.203 -9.567 1.00 0.00 H new ATOM 0 HB2 SER A 63 2.365 -4.504 -9.352 1.00 0.00 H new ATOM 0 HB3 SER A 63 2.558 -2.967 -10.171 1.00 0.00 H new ATOM 0 HG SER A 63 2.471 -5.059 -11.957 1.00 0.00 H new ATOM 876 N GLY A 64 5.061 -6.575 -10.128 1.00 0.00 N ATOM 877 CA GLY A 64 5.288 -7.973 -10.448 1.00 0.00 C ATOM 878 C GLY A 64 5.507 -8.822 -9.212 1.00 0.00 C ATOM 879 O GLY A 64 4.618 -8.946 -8.371 1.00 0.00 O ATOM 0 H GLY A 64 5.480 -6.262 -9.253 1.00 0.00 H new ATOM 0 HA2 GLY A 64 4.433 -8.359 -11.003 1.00 0.00 H new ATOM 0 HA3 GLY A 64 6.157 -8.057 -11.101 1.00 0.00 H new ATOM 883 N GLU A 65 6.695 -9.410 -9.103 1.00 0.00 N ATOM 884 CA GLU A 65 7.026 -10.255 -7.962 1.00 0.00 C ATOM 885 C GLU A 65 6.652 -9.569 -6.651 1.00 0.00 C ATOM 886 O GLU A 65 7.294 -8.602 -6.239 1.00 0.00 O ATOM 887 CB GLU A 65 8.519 -10.593 -7.966 1.00 0.00 C ATOM 888 CG GLU A 65 8.860 -11.833 -8.774 1.00 0.00 C ATOM 889 CD GLU A 65 10.255 -11.779 -9.364 1.00 0.00 C ATOM 890 OE1 GLU A 65 10.436 -11.110 -10.403 1.00 0.00 O ATOM 891 OE2 GLU A 65 11.168 -12.407 -8.787 1.00 0.00 O ATOM 0 H GLU A 65 7.443 -9.317 -9.790 1.00 0.00 H new ATOM 0 HA GLU A 65 6.452 -11.178 -8.046 1.00 0.00 H new ATOM 0 HB2 GLU A 65 9.074 -9.745 -8.367 1.00 0.00 H new ATOM 0 HB3 GLU A 65 8.853 -10.736 -6.938 1.00 0.00 H new ATOM 0 HG2 GLU A 65 8.773 -12.713 -8.136 1.00 0.00 H new ATOM 0 HG3 GLU A 65 8.134 -11.949 -9.578 1.00 0.00 H new ATOM 898 N ASP A 66 5.610 -10.076 -6.001 1.00 0.00 N ATOM 899 CA ASP A 66 5.150 -9.514 -4.737 1.00 0.00 C ATOM 900 C ASP A 66 5.862 -10.171 -3.559 1.00 0.00 C ATOM 901 O ASP A 66 6.394 -9.489 -2.683 1.00 0.00 O ATOM 902 CB ASP A 66 3.637 -9.689 -4.597 1.00 0.00 C ATOM 903 CG ASP A 66 3.189 -11.108 -4.889 1.00 0.00 C ATOM 904 OD1 ASP A 66 2.988 -11.434 -6.078 1.00 0.00 O ATOM 905 OD2 ASP A 66 3.041 -11.892 -3.929 1.00 0.00 O ATOM 0 H ASP A 66 5.068 -10.875 -6.329 1.00 0.00 H new ATOM 0 HA ASP A 66 5.386 -8.450 -4.733 1.00 0.00 H new ATOM 0 HB2 ASP A 66 3.335 -9.416 -3.586 1.00 0.00 H new ATOM 0 HB3 ASP A 66 3.130 -9.004 -5.277 1.00 0.00 H new ATOM 910 N SER A 67 5.867 -11.500 -3.544 1.00 0.00 N ATOM 911 CA SER A 67 6.510 -12.250 -2.471 1.00 0.00 C ATOM 912 C SER A 67 7.922 -11.732 -2.216 1.00 0.00 C ATOM 913 O SER A 67 8.335 -11.555 -1.070 1.00 0.00 O ATOM 914 CB SER A 67 6.555 -13.740 -2.817 1.00 0.00 C ATOM 915 OG SER A 67 5.290 -14.347 -2.619 1.00 0.00 O ATOM 0 H SER A 67 5.433 -12.080 -4.262 1.00 0.00 H new ATOM 0 HA SER A 67 5.923 -12.113 -1.563 1.00 0.00 H new ATOM 0 HB2 SER A 67 6.864 -13.867 -3.854 1.00 0.00 H new ATOM 0 HB3 SER A 67 7.302 -14.238 -2.199 1.00 0.00 H new ATOM 0 HG SER A 67 5.344 -15.298 -2.848 1.00 0.00 H new ATOM 921 N LYS A 68 8.660 -11.492 -3.295 1.00 0.00 N ATOM 922 CA LYS A 68 10.027 -10.993 -3.192 1.00 0.00 C ATOM 923 C LYS A 68 10.065 -9.476 -3.344 1.00 0.00 C ATOM 924 O LYS A 68 10.981 -8.928 -3.957 1.00 0.00 O ATOM 925 CB LYS A 68 10.911 -11.646 -4.256 1.00 0.00 C ATOM 926 CG LYS A 68 11.034 -13.153 -4.104 1.00 0.00 C ATOM 927 CD LYS A 68 11.753 -13.776 -5.289 1.00 0.00 C ATOM 928 CE LYS A 68 10.779 -14.164 -6.391 1.00 0.00 C ATOM 929 NZ LYS A 68 10.202 -15.519 -6.168 1.00 0.00 N ATOM 0 H LYS A 68 8.334 -11.635 -4.251 1.00 0.00 H new ATOM 0 HA LYS A 68 10.408 -11.251 -2.204 1.00 0.00 H new ATOM 0 HB2 LYS A 68 10.505 -11.421 -5.242 1.00 0.00 H new ATOM 0 HB3 LYS A 68 11.906 -11.202 -4.212 1.00 0.00 H new ATOM 0 HG2 LYS A 68 11.575 -13.384 -3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 68 10.041 -13.592 -4.008 1.00 0.00 H new ATOM 0 HD2 LYS A 68 12.487 -13.072 -5.682 1.00 0.00 H new ATOM 0 HD3 LYS A 68 12.302 -14.658 -4.960 1.00 0.00 H new ATOM 0 HE2 LYS A 68 9.975 -13.430 -6.440 1.00 0.00 H new ATOM 0 HE3 LYS A 68 11.291 -14.141 -7.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 9.543 -15.747 -6.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 10.967 -16.223 -6.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 9.692 -15.534 -5.262 1.00 0.00 H new ATOM 943 N MET A 69 9.067 -8.804 -2.782 1.00 0.00 N ATOM 944 CA MET A 69 8.989 -7.349 -2.853 1.00 0.00 C ATOM 945 C MET A 69 9.041 -6.732 -1.459 1.00 0.00 C ATOM 946 O MET A 69 8.068 -6.791 -0.706 1.00 0.00 O ATOM 947 CB MET A 69 7.705 -6.920 -3.566 1.00 0.00 C ATOM 948 CG MET A 69 7.859 -5.647 -4.382 1.00 0.00 C ATOM 949 SD MET A 69 6.547 -5.442 -5.602 1.00 0.00 S ATOM 950 CE MET A 69 6.112 -3.723 -5.345 1.00 0.00 C ATOM 0 H MET A 69 8.300 -9.243 -2.272 1.00 0.00 H new ATOM 0 HA MET A 69 9.848 -6.992 -3.421 1.00 0.00 H new ATOM 0 HB2 MET A 69 7.378 -7.726 -4.223 1.00 0.00 H new ATOM 0 HB3 MET A 69 6.919 -6.774 -2.825 1.00 0.00 H new ATOM 0 HG2 MET A 69 7.863 -4.788 -3.711 1.00 0.00 H new ATOM 0 HG3 MET A 69 8.823 -5.660 -4.890 1.00 0.00 H new ATOM 0 HE1 MET A 69 5.576 -3.349 -6.217 1.00 0.00 H new ATOM 0 HE2 MET A 69 5.476 -3.636 -4.464 1.00 0.00 H new ATOM 0 HE3 MET A 69 7.019 -3.136 -5.197 1.00 0.00 H new ATOM 960 N LEU A 70 10.182 -6.142 -1.121 1.00 0.00 N ATOM 961 CA LEU A 70 10.361 -5.514 0.184 1.00 0.00 C ATOM 962 C LEU A 70 9.425 -4.321 0.347 1.00 0.00 C ATOM 963 O LEU A 70 9.353 -3.451 -0.522 1.00 0.00 O ATOM 964 CB LEU A 70 11.813 -5.066 0.361 1.00 0.00 C ATOM 965 CG LEU A 70 12.852 -6.183 0.461 1.00 0.00 C ATOM 966 CD1 LEU A 70 14.259 -5.612 0.376 1.00 0.00 C ATOM 967 CD2 LEU A 70 12.670 -6.968 1.752 1.00 0.00 C ATOM 0 H LEU A 70 10.997 -6.085 -1.732 1.00 0.00 H new ATOM 0 HA LEU A 70 10.118 -6.250 0.951 1.00 0.00 H new ATOM 0 HB2 LEU A 70 12.079 -4.424 -0.478 1.00 0.00 H new ATOM 0 HB3 LEU A 70 11.877 -4.456 1.262 1.00 0.00 H new ATOM 0 HG LEU A 70 12.707 -6.864 -0.378 1.00 0.00 H new ATOM 0 HD11 LEU A 70 14.985 -6.422 0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 70 14.385 -5.096 -0.576 1.00 0.00 H new ATOM 0 HD13 LEU A 70 14.416 -4.909 1.194 1.00 0.00 H new ATOM 0 HD21 LEU A 70 13.418 -7.759 1.806 1.00 0.00 H new ATOM 0 HD22 LEU A 70 12.787 -6.299 2.604 1.00 0.00 H new ATOM 0 HD23 LEU A 70 11.674 -7.409 1.772 1.00 0.00 H new ATOM 979 N VAL A 71 8.711 -4.284 1.467 1.00 0.00 N ATOM 980 CA VAL A 71 7.781 -3.196 1.746 1.00 0.00 C ATOM 981 C VAL A 71 8.250 -2.365 2.935 1.00 0.00 C ATOM 982 O VAL A 71 8.243 -2.832 4.075 1.00 0.00 O ATOM 983 CB VAL A 71 6.364 -3.727 2.032 1.00 0.00 C ATOM 984 CG1 VAL A 71 5.425 -2.583 2.382 1.00 0.00 C ATOM 985 CG2 VAL A 71 5.839 -4.512 0.839 1.00 0.00 C ATOM 0 H VAL A 71 8.759 -4.995 2.197 1.00 0.00 H new ATOM 0 HA VAL A 71 7.752 -2.568 0.855 1.00 0.00 H new ATOM 0 HB VAL A 71 6.413 -4.400 2.888 1.00 0.00 H new ATOM 0 HG11 VAL A 71 4.429 -2.978 2.581 1.00 0.00 H new ATOM 0 HG12 VAL A 71 5.794 -2.067 3.268 1.00 0.00 H new ATOM 0 HG13 VAL A 71 5.378 -1.883 1.548 1.00 0.00 H new ATOM 0 HG21 VAL A 71 4.837 -4.880 1.058 1.00 0.00 H new ATOM 0 HG22 VAL A 71 5.804 -3.864 -0.036 1.00 0.00 H new ATOM 0 HG23 VAL A 71 6.500 -5.356 0.639 1.00 0.00 H new ATOM 995 N CYS A 72 8.657 -1.129 2.663 1.00 0.00 N ATOM 996 CA CYS A 72 9.129 -0.231 3.709 1.00 0.00 C ATOM 997 C CYS A 72 8.119 -0.146 4.850 1.00 0.00 C ATOM 998 O CYS A 72 6.947 -0.484 4.681 1.00 0.00 O ATOM 999 CB CYS A 72 9.386 1.164 3.135 1.00 0.00 C ATOM 1000 SG CYS A 72 10.418 2.226 4.197 1.00 0.00 S ATOM 0 H CYS A 72 8.669 -0.727 1.726 1.00 0.00 H new ATOM 0 HA CYS A 72 10.063 -0.632 4.103 1.00 0.00 H new ATOM 0 HB2 CYS A 72 9.868 1.062 2.163 1.00 0.00 H new ATOM 0 HB3 CYS A 72 8.429 1.658 2.966 1.00 0.00 H new ATOM 0 HG CYS A 72 11.176 2.977 3.454 1.00 0.00 H new ATOM 1005 N ASP A 73 8.581 0.309 6.009 1.00 0.00 N ATOM 1006 CA ASP A 73 7.719 0.440 7.178 1.00 0.00 C ATOM 1007 C ASP A 73 7.317 1.896 7.395 1.00 0.00 C ATOM 1008 O ASP A 73 6.200 2.185 7.827 1.00 0.00 O ATOM 1009 CB ASP A 73 8.425 -0.098 8.423 1.00 0.00 C ATOM 1010 CG ASP A 73 7.454 -0.665 9.440 1.00 0.00 C ATOM 1011 OD1 ASP A 73 6.707 -1.601 9.088 1.00 0.00 O ATOM 1012 OD2 ASP A 73 7.441 -0.171 10.587 1.00 0.00 O ATOM 0 H ASP A 73 9.548 0.594 6.164 1.00 0.00 H new ATOM 0 HA ASP A 73 6.817 -0.146 7.001 1.00 0.00 H new ATOM 0 HB2 ASP A 73 9.133 -0.873 8.129 1.00 0.00 H new ATOM 0 HB3 ASP A 73 9.003 0.703 8.884 1.00 0.00 H new ATOM 1017 N THR A 74 8.234 2.809 7.094 1.00 0.00 N ATOM 1018 CA THR A 74 7.977 4.234 7.258 1.00 0.00 C ATOM 1019 C THR A 74 7.068 4.760 6.152 1.00 0.00 C ATOM 1020 O THR A 74 5.904 5.083 6.392 1.00 0.00 O ATOM 1021 CB THR A 74 9.286 5.045 7.260 1.00 0.00 C ATOM 1022 OG1 THR A 74 10.065 4.715 8.415 1.00 0.00 O ATOM 1023 CG2 THR A 74 8.998 6.539 7.247 1.00 0.00 C ATOM 0 H THR A 74 9.162 2.587 6.735 1.00 0.00 H new ATOM 0 HA THR A 74 7.481 4.356 8.221 1.00 0.00 H new ATOM 0 HB THR A 74 9.846 4.791 6.360 1.00 0.00 H new ATOM 0 HG1 THR A 74 10.896 5.234 8.408 1.00 0.00 H new ATOM 0 HG21 THR A 74 9.938 7.091 7.249 1.00 0.00 H new ATOM 0 HG22 THR A 74 8.430 6.792 6.352 1.00 0.00 H new ATOM 0 HG23 THR A 74 8.419 6.806 8.131 1.00 0.00 H new ATOM 1031 N CYS A 75 7.607 4.843 4.940 1.00 0.00 N ATOM 1032 CA CYS A 75 6.845 5.329 3.796 1.00 0.00 C ATOM 1033 C CYS A 75 5.900 4.251 3.274 1.00 0.00 C ATOM 1034 O CYS A 75 4.817 4.551 2.769 1.00 0.00 O ATOM 1035 CB CYS A 75 7.791 5.778 2.681 1.00 0.00 C ATOM 1036 SG CYS A 75 8.625 4.408 1.817 1.00 0.00 S ATOM 0 H CYS A 75 8.569 4.580 4.725 1.00 0.00 H new ATOM 0 HA CYS A 75 6.249 6.181 4.123 1.00 0.00 H new ATOM 0 HB2 CYS A 75 7.227 6.362 1.954 1.00 0.00 H new ATOM 0 HB3 CYS A 75 8.546 6.440 3.105 1.00 0.00 H new ATOM 0 HG CYS A 75 9.348 3.737 2.664 1.00 0.00 H new ATOM 1041 N ASP A 76 6.317 2.996 3.399 1.00 0.00 N ATOM 1042 CA ASP A 76 5.508 1.872 2.941 1.00 0.00 C ATOM 1043 C ASP A 76 5.457 1.825 1.417 1.00 0.00 C ATOM 1044 O ASP A 76 4.380 1.814 0.821 1.00 0.00 O ATOM 1045 CB ASP A 76 4.091 1.972 3.508 1.00 0.00 C ATOM 1046 CG ASP A 76 3.347 0.653 3.443 1.00 0.00 C ATOM 1047 OD1 ASP A 76 2.797 0.334 2.367 1.00 0.00 O ATOM 1048 OD2 ASP A 76 3.315 -0.062 4.466 1.00 0.00 O ATOM 0 H ASP A 76 7.210 2.731 3.814 1.00 0.00 H new ATOM 0 HA ASP A 76 5.971 0.953 3.300 1.00 0.00 H new ATOM 0 HB2 ASP A 76 4.140 2.307 4.544 1.00 0.00 H new ATOM 0 HB3 ASP A 76 3.534 2.728 2.954 1.00 0.00 H new ATOM 1053 N LYS A 77 6.629 1.797 0.792 1.00 0.00 N ATOM 1054 CA LYS A 77 6.720 1.750 -0.663 1.00 0.00 C ATOM 1055 C LYS A 77 7.279 0.410 -1.130 1.00 0.00 C ATOM 1056 O LYS A 77 8.206 -0.130 -0.529 1.00 0.00 O ATOM 1057 CB LYS A 77 7.603 2.890 -1.176 1.00 0.00 C ATOM 1058 CG LYS A 77 6.901 4.237 -1.207 1.00 0.00 C ATOM 1059 CD LYS A 77 7.466 5.135 -2.294 1.00 0.00 C ATOM 1060 CE LYS A 77 7.226 6.605 -1.983 1.00 0.00 C ATOM 1061 NZ LYS A 77 5.863 7.043 -2.392 1.00 0.00 N ATOM 0 H LYS A 77 7.530 1.806 1.270 1.00 0.00 H new ATOM 0 HA LYS A 77 5.715 1.866 -1.069 1.00 0.00 H new ATOM 0 HB2 LYS A 77 8.488 2.965 -0.544 1.00 0.00 H new ATOM 0 HB3 LYS A 77 7.949 2.647 -2.181 1.00 0.00 H new ATOM 0 HG2 LYS A 77 5.834 4.089 -1.374 1.00 0.00 H new ATOM 0 HG3 LYS A 77 7.007 4.726 -0.239 1.00 0.00 H new ATOM 0 HD2 LYS A 77 8.536 4.954 -2.398 1.00 0.00 H new ATOM 0 HD3 LYS A 77 7.006 4.884 -3.250 1.00 0.00 H new ATOM 0 HE2 LYS A 77 7.357 6.776 -0.915 1.00 0.00 H new ATOM 0 HE3 LYS A 77 7.972 7.211 -2.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 5.739 8.050 -2.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 5.746 6.903 -3.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 5.151 6.482 -1.883 1.00 0.00 H new ATOM 1075 N GLY A 78 6.708 -0.120 -2.208 1.00 0.00 N ATOM 1076 CA GLY A 78 7.164 -1.392 -2.738 1.00 0.00 C ATOM 1077 C GLY A 78 8.524 -1.291 -3.399 1.00 0.00 C ATOM 1078 O GLY A 78 8.796 -0.341 -4.133 1.00 0.00 O ATOM 0 H GLY A 78 5.939 0.308 -2.723 1.00 0.00 H new ATOM 0 HA2 GLY A 78 7.209 -2.123 -1.931 1.00 0.00 H new ATOM 0 HA3 GLY A 78 6.438 -1.761 -3.462 1.00 0.00 H new ATOM 1082 N TYR A 79 9.382 -2.271 -3.138 1.00 0.00 N ATOM 1083 CA TYR A 79 10.723 -2.286 -3.709 1.00 0.00 C ATOM 1084 C TYR A 79 11.189 -3.716 -3.966 1.00 0.00 C ATOM 1085 O TYR A 79 11.391 -4.493 -3.032 1.00 0.00 O ATOM 1086 CB TYR A 79 11.706 -1.577 -2.776 1.00 0.00 C ATOM 1087 CG TYR A 79 11.355 -0.130 -2.514 1.00 0.00 C ATOM 1088 CD1 TYR A 79 11.546 0.840 -3.491 1.00 0.00 C ATOM 1089 CD2 TYR A 79 10.831 0.268 -1.290 1.00 0.00 C ATOM 1090 CE1 TYR A 79 11.228 2.163 -3.255 1.00 0.00 C ATOM 1091 CE2 TYR A 79 10.508 1.589 -1.046 1.00 0.00 C ATOM 1092 CZ TYR A 79 10.709 2.533 -2.032 1.00 0.00 C ATOM 1093 OH TYR A 79 10.389 3.850 -1.794 1.00 0.00 O ATOM 0 H TYR A 79 9.172 -3.066 -2.534 1.00 0.00 H new ATOM 0 HA TYR A 79 10.691 -1.757 -4.661 1.00 0.00 H new ATOM 0 HB2 TYR A 79 11.742 -2.111 -1.826 1.00 0.00 H new ATOM 0 HB3 TYR A 79 12.705 -1.627 -3.209 1.00 0.00 H new ATOM 0 HD1 TYR A 79 11.950 0.554 -4.451 1.00 0.00 H new ATOM 0 HD2 TYR A 79 10.673 -0.468 -0.516 1.00 0.00 H new ATOM 0 HE1 TYR A 79 11.385 2.904 -4.025 1.00 0.00 H new ATOM 0 HE2 TYR A 79 10.101 1.881 -0.089 1.00 0.00 H new ATOM 0 HH TYR A 79 10.792 4.137 -0.948 1.00 0.00 H new ATOM 1103 N HIS A 80 11.359 -4.056 -5.240 1.00 0.00 N ATOM 1104 CA HIS A 80 11.804 -5.392 -5.622 1.00 0.00 C ATOM 1105 C HIS A 80 13.246 -5.630 -5.186 1.00 0.00 C ATOM 1106 O HIS A 80 14.050 -4.699 -5.126 1.00 0.00 O ATOM 1107 CB HIS A 80 11.678 -5.581 -7.134 1.00 0.00 C ATOM 1108 CG HIS A 80 10.278 -5.425 -7.642 1.00 0.00 C ATOM 1109 ND1 HIS A 80 9.935 -4.542 -8.644 1.00 0.00 N ATOM 1110 CD2 HIS A 80 9.131 -6.048 -7.284 1.00 0.00 C ATOM 1111 CE1 HIS A 80 8.637 -4.626 -8.878 1.00 0.00 C ATOM 1112 NE2 HIS A 80 8.126 -5.534 -8.066 1.00 0.00 N ATOM 0 H HIS A 80 11.195 -3.425 -6.025 1.00 0.00 H new ATOM 0 HA HIS A 80 11.167 -6.118 -5.118 1.00 0.00 H new ATOM 0 HB2 HIS A 80 12.321 -4.859 -7.637 1.00 0.00 H new ATOM 0 HB3 HIS A 80 12.044 -6.573 -7.400 1.00 0.00 H new ATOM 0 HD2 HIS A 80 9.026 -6.808 -6.524 1.00 0.00 H new ATOM 0 HE1 HIS A 80 8.088 -4.050 -9.608 1.00 0.00 H new ATOM 0 HE2 HIS A 80 7.144 -5.809 -8.026 1.00 0.00 H new ATOM 1120 N THR A 81 13.568 -6.883 -4.881 1.00 0.00 N ATOM 1121 CA THR A 81 14.912 -7.243 -4.448 1.00 0.00 C ATOM 1122 C THR A 81 15.926 -7.029 -5.567 1.00 0.00 C ATOM 1123 O THR A 81 16.967 -6.405 -5.363 1.00 0.00 O ATOM 1124 CB THR A 81 14.979 -8.711 -3.984 1.00 0.00 C ATOM 1125 OG1 THR A 81 14.339 -9.558 -4.945 1.00 0.00 O ATOM 1126 CG2 THR A 81 14.312 -8.880 -2.628 1.00 0.00 C ATOM 0 H THR A 81 12.916 -7.666 -4.926 1.00 0.00 H new ATOM 0 HA THR A 81 15.158 -6.593 -3.609 1.00 0.00 H new ATOM 0 HB THR A 81 16.028 -8.993 -3.893 1.00 0.00 H new ATOM 0 HG1 THR A 81 14.387 -10.489 -4.644 1.00 0.00 H new ATOM 0 HG21 THR A 81 14.371 -9.924 -2.321 1.00 0.00 H new ATOM 0 HG22 THR A 81 14.820 -8.256 -1.893 1.00 0.00 H new ATOM 0 HG23 THR A 81 13.266 -8.581 -2.697 1.00 0.00 H new ATOM 1134 N PHE A 82 15.614 -7.550 -6.749 1.00 0.00 N ATOM 1135 CA PHE A 82 16.498 -7.416 -7.900 1.00 0.00 C ATOM 1136 C PHE A 82 16.552 -5.968 -8.379 1.00 0.00 C ATOM 1137 O PHE A 82 17.273 -5.640 -9.322 1.00 0.00 O ATOM 1138 CB PHE A 82 16.029 -8.324 -9.039 1.00 0.00 C ATOM 1139 CG PHE A 82 14.538 -8.497 -9.092 1.00 0.00 C ATOM 1140 CD1 PHE A 82 13.918 -9.500 -8.364 1.00 0.00 C ATOM 1141 CD2 PHE A 82 13.757 -7.658 -9.869 1.00 0.00 C ATOM 1142 CE1 PHE A 82 12.546 -9.662 -8.410 1.00 0.00 C ATOM 1143 CE2 PHE A 82 12.385 -7.815 -9.919 1.00 0.00 C ATOM 1144 CZ PHE A 82 11.779 -8.819 -9.189 1.00 0.00 C ATOM 0 H PHE A 82 14.756 -8.069 -6.934 1.00 0.00 H new ATOM 0 HA PHE A 82 17.500 -7.717 -7.594 1.00 0.00 H new ATOM 0 HB2 PHE A 82 16.373 -7.911 -9.987 1.00 0.00 H new ATOM 0 HB3 PHE A 82 16.497 -9.302 -8.929 1.00 0.00 H new ATOM 0 HD1 PHE A 82 14.514 -10.163 -7.754 1.00 0.00 H new ATOM 0 HD2 PHE A 82 14.226 -6.872 -10.443 1.00 0.00 H new ATOM 0 HE1 PHE A 82 12.075 -10.447 -7.837 1.00 0.00 H new ATOM 0 HE2 PHE A 82 11.787 -7.153 -10.528 1.00 0.00 H new ATOM 0 HZ PHE A 82 10.707 -8.944 -9.228 1.00 0.00 H new ATOM 1154 N CYS A 83 15.785 -5.105 -7.722 1.00 0.00 N ATOM 1155 CA CYS A 83 15.743 -3.692 -8.079 1.00 0.00 C ATOM 1156 C CYS A 83 16.618 -2.868 -7.139 1.00 0.00 C ATOM 1157 O CYS A 83 16.929 -1.709 -7.420 1.00 0.00 O ATOM 1158 CB CYS A 83 14.303 -3.176 -8.036 1.00 0.00 C ATOM 1159 SG CYS A 83 13.360 -3.476 -9.565 1.00 0.00 S ATOM 0 H CYS A 83 15.183 -5.360 -6.939 1.00 0.00 H new ATOM 0 HA CYS A 83 16.129 -3.587 -9.093 1.00 0.00 H new ATOM 0 HB2 CYS A 83 13.784 -3.649 -7.203 1.00 0.00 H new ATOM 0 HB3 CYS A 83 14.318 -2.105 -7.835 1.00 0.00 H new ATOM 0 HG CYS A 83 12.141 -3.813 -9.264 1.00 0.00 H new ATOM 1164 N LEU A 84 17.013 -3.473 -6.025 1.00 0.00 N ATOM 1165 CA LEU A 84 17.854 -2.796 -5.043 1.00 0.00 C ATOM 1166 C LEU A 84 19.332 -3.004 -5.356 1.00 0.00 C ATOM 1167 O LEU A 84 19.741 -4.090 -5.766 1.00 0.00 O ATOM 1168 CB LEU A 84 17.541 -3.306 -3.636 1.00 0.00 C ATOM 1169 CG LEU A 84 16.122 -3.049 -3.128 1.00 0.00 C ATOM 1170 CD1 LEU A 84 15.888 -3.768 -1.808 1.00 0.00 C ATOM 1171 CD2 LEU A 84 15.872 -1.556 -2.976 1.00 0.00 C ATOM 0 H LEU A 84 16.765 -4.431 -5.778 1.00 0.00 H new ATOM 0 HA LEU A 84 17.639 -1.729 -5.091 1.00 0.00 H new ATOM 0 HB2 LEU A 84 17.725 -4.380 -3.612 1.00 0.00 H new ATOM 0 HB3 LEU A 84 18.243 -2.846 -2.940 1.00 0.00 H new ATOM 0 HG LEU A 84 15.418 -3.442 -3.861 1.00 0.00 H new ATOM 0 HD11 LEU A 84 14.873 -3.573 -1.462 1.00 0.00 H new ATOM 0 HD12 LEU A 84 16.024 -4.840 -1.949 1.00 0.00 H new ATOM 0 HD13 LEU A 84 16.600 -3.407 -1.066 1.00 0.00 H new ATOM 0 HD21 LEU A 84 14.857 -1.392 -2.614 1.00 0.00 H new ATOM 0 HD22 LEU A 84 16.584 -1.139 -2.264 1.00 0.00 H new ATOM 0 HD23 LEU A 84 15.996 -1.066 -3.942 1.00 0.00 H new ATOM 1183 N GLN A 85 20.127 -1.958 -5.156 1.00 0.00 N ATOM 1184 CA GLN A 85 21.560 -2.029 -5.415 1.00 0.00 C ATOM 1185 C GLN A 85 22.357 -1.769 -4.141 1.00 0.00 C ATOM 1186 O GLN A 85 22.442 -0.642 -3.652 1.00 0.00 O ATOM 1187 CB GLN A 85 21.955 -1.017 -6.493 1.00 0.00 C ATOM 1188 CG GLN A 85 23.449 -0.978 -6.773 1.00 0.00 C ATOM 1189 CD GLN A 85 23.819 0.048 -7.825 1.00 0.00 C ATOM 1190 OE1 GLN A 85 23.107 0.224 -8.815 1.00 0.00 O ATOM 1191 NE2 GLN A 85 24.937 0.733 -7.617 1.00 0.00 N ATOM 0 H GLN A 85 19.804 -1.052 -4.816 1.00 0.00 H new ATOM 0 HA GLN A 85 21.791 -3.034 -5.767 1.00 0.00 H new ATOM 0 HB2 GLN A 85 21.427 -1.257 -7.416 1.00 0.00 H new ATOM 0 HB3 GLN A 85 21.625 -0.024 -6.186 1.00 0.00 H new ATOM 0 HG2 GLN A 85 23.982 -0.754 -5.849 1.00 0.00 H new ATOM 0 HG3 GLN A 85 23.779 -1.964 -7.100 1.00 0.00 H new ATOM 0 HE21 GLN A 85 25.497 0.555 -6.783 1.00 0.00 H new ATOM 0 HE22 GLN A 85 25.236 1.438 -8.291 1.00 0.00 H new ATOM 1200 N PRO A 86 22.956 -2.835 -3.590 1.00 0.00 N ATOM 1201 CA PRO A 86 22.862 -4.180 -4.163 1.00 0.00 C ATOM 1202 C PRO A 86 21.464 -4.773 -4.026 1.00 0.00 C ATOM 1203 O PRO A 86 20.580 -4.169 -3.417 1.00 0.00 O ATOM 1204 CB PRO A 86 23.868 -4.988 -3.339 1.00 0.00 C ATOM 1205 CG PRO A 86 23.962 -4.264 -2.041 1.00 0.00 C ATOM 1206 CD PRO A 86 23.771 -2.808 -2.363 1.00 0.00 C ATOM 0 HA PRO A 86 23.067 -4.181 -5.233 1.00 0.00 H new ATOM 0 HB2 PRO A 86 23.529 -6.014 -3.196 1.00 0.00 H new ATOM 0 HB3 PRO A 86 24.837 -5.038 -3.836 1.00 0.00 H new ATOM 0 HG2 PRO A 86 23.200 -4.613 -1.344 1.00 0.00 H new ATOM 0 HG3 PRO A 86 24.929 -4.435 -1.568 1.00 0.00 H new ATOM 0 HD2 PRO A 86 23.264 -2.281 -1.555 1.00 0.00 H new ATOM 0 HD3 PRO A 86 24.724 -2.304 -2.524 1.00 0.00 H new ATOM 1214 N VAL A 87 21.269 -5.958 -4.596 1.00 0.00 N ATOM 1215 CA VAL A 87 19.978 -6.632 -4.535 1.00 0.00 C ATOM 1216 C VAL A 87 19.904 -7.571 -3.337 1.00 0.00 C ATOM 1217 O VAL A 87 20.848 -8.309 -3.054 1.00 0.00 O ATOM 1218 CB VAL A 87 19.704 -7.436 -5.821 1.00 0.00 C ATOM 1219 CG1 VAL A 87 21.010 -7.880 -6.461 1.00 0.00 C ATOM 1220 CG2 VAL A 87 18.814 -8.632 -5.521 1.00 0.00 C ATOM 0 H VAL A 87 21.989 -6.471 -5.105 1.00 0.00 H new ATOM 0 HA VAL A 87 19.220 -5.856 -4.431 1.00 0.00 H new ATOM 0 HB VAL A 87 19.182 -6.792 -6.528 1.00 0.00 H new ATOM 0 HG11 VAL A 87 20.797 -8.446 -7.368 1.00 0.00 H new ATOM 0 HG12 VAL A 87 21.608 -7.004 -6.712 1.00 0.00 H new ATOM 0 HG13 VAL A 87 21.562 -8.508 -5.762 1.00 0.00 H new ATOM 0 HG21 VAL A 87 18.631 -9.189 -6.440 1.00 0.00 H new ATOM 0 HG22 VAL A 87 19.307 -9.280 -4.797 1.00 0.00 H new ATOM 0 HG23 VAL A 87 17.865 -8.286 -5.111 1.00 0.00 H new ATOM 1230 N MET A 88 18.776 -7.539 -2.635 1.00 0.00 N ATOM 1231 CA MET A 88 18.578 -8.389 -1.467 1.00 0.00 C ATOM 1232 C MET A 88 18.302 -9.830 -1.884 1.00 0.00 C ATOM 1233 O MET A 88 17.634 -10.080 -2.888 1.00 0.00 O ATOM 1234 CB MET A 88 17.421 -7.862 -0.616 1.00 0.00 C ATOM 1235 CG MET A 88 17.778 -6.628 0.197 1.00 0.00 C ATOM 1236 SD MET A 88 18.429 -7.035 1.828 1.00 0.00 S ATOM 1237 CE MET A 88 17.150 -6.355 2.882 1.00 0.00 C ATOM 0 H MET A 88 17.985 -6.933 -2.855 1.00 0.00 H new ATOM 0 HA MET A 88 19.493 -8.369 -0.875 1.00 0.00 H new ATOM 0 HB2 MET A 88 16.579 -7.627 -1.267 1.00 0.00 H new ATOM 0 HB3 MET A 88 17.090 -8.650 0.061 1.00 0.00 H new ATOM 0 HG2 MET A 88 18.516 -6.040 -0.348 1.00 0.00 H new ATOM 0 HG3 MET A 88 16.892 -6.003 0.309 1.00 0.00 H new ATOM 0 HE1 MET A 88 16.992 -7.015 3.735 1.00 0.00 H new ATOM 0 HE2 MET A 88 17.456 -5.371 3.237 1.00 0.00 H new ATOM 0 HE3 MET A 88 16.222 -6.265 2.317 1.00 0.00 H new ATOM 1247 N LYS A 89 18.820 -10.776 -1.107 1.00 0.00 N ATOM 1248 CA LYS A 89 18.629 -12.192 -1.395 1.00 0.00 C ATOM 1249 C LYS A 89 17.339 -12.706 -0.763 1.00 0.00 C ATOM 1250 O LYS A 89 16.642 -13.539 -1.343 1.00 0.00 O ATOM 1251 CB LYS A 89 19.820 -13.003 -0.879 1.00 0.00 C ATOM 1252 CG LYS A 89 21.077 -12.838 -1.716 1.00 0.00 C ATOM 1253 CD LYS A 89 21.141 -13.866 -2.834 1.00 0.00 C ATOM 1254 CE LYS A 89 20.493 -13.345 -4.108 1.00 0.00 C ATOM 1255 NZ LYS A 89 21.108 -13.939 -5.327 1.00 0.00 N ATOM 0 H LYS A 89 19.376 -10.587 -0.273 1.00 0.00 H new ATOM 0 HA LYS A 89 18.556 -12.311 -2.476 1.00 0.00 H new ATOM 0 HB2 LYS A 89 20.035 -12.704 0.147 1.00 0.00 H new ATOM 0 HB3 LYS A 89 19.547 -14.058 -0.853 1.00 0.00 H new ATOM 0 HG2 LYS A 89 21.103 -11.835 -2.141 1.00 0.00 H new ATOM 0 HG3 LYS A 89 21.956 -12.937 -1.078 1.00 0.00 H new ATOM 0 HD2 LYS A 89 22.181 -14.124 -3.033 1.00 0.00 H new ATOM 0 HD3 LYS A 89 20.640 -14.781 -2.518 1.00 0.00 H new ATOM 0 HE2 LYS A 89 19.427 -13.572 -4.092 1.00 0.00 H new ATOM 0 HE3 LYS A 89 20.588 -12.260 -4.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 89 20.639 -13.558 -6.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 89 22.120 -13.701 -5.356 1.00 0.00 H new ATOM 0 HZ3 LYS A 89 20.996 -14.973 -5.304 1.00 0.00 H new ATOM 1269 N SER A 90 17.026 -12.203 0.426 1.00 0.00 N ATOM 1270 CA SER A 90 15.821 -12.614 1.137 1.00 0.00 C ATOM 1271 C SER A 90 15.188 -11.430 1.862 1.00 0.00 C ATOM 1272 O SER A 90 15.776 -10.352 1.946 1.00 0.00 O ATOM 1273 CB SER A 90 16.147 -13.724 2.138 1.00 0.00 C ATOM 1274 OG SER A 90 16.512 -14.920 1.472 1.00 0.00 O ATOM 0 H SER A 90 17.590 -11.510 0.918 1.00 0.00 H new ATOM 0 HA SER A 90 15.108 -12.993 0.405 1.00 0.00 H new ATOM 0 HB2 SER A 90 16.961 -13.404 2.789 1.00 0.00 H new ATOM 0 HB3 SER A 90 15.282 -13.908 2.776 1.00 0.00 H new ATOM 0 HG SER A 90 16.717 -15.613 2.134 1.00 0.00 H new ATOM 1280 N VAL A 91 13.983 -11.639 2.383 1.00 0.00 N ATOM 1281 CA VAL A 91 13.269 -10.591 3.102 1.00 0.00 C ATOM 1282 C VAL A 91 13.483 -10.712 4.607 1.00 0.00 C ATOM 1283 O VAL A 91 13.125 -11.711 5.231 1.00 0.00 O ATOM 1284 CB VAL A 91 11.758 -10.635 2.804 1.00 0.00 C ATOM 1285 CG1 VAL A 91 11.026 -9.564 3.598 1.00 0.00 C ATOM 1286 CG2 VAL A 91 11.505 -10.472 1.313 1.00 0.00 C ATOM 0 H VAL A 91 13.481 -12.525 2.320 1.00 0.00 H new ATOM 0 HA VAL A 91 13.673 -9.639 2.756 1.00 0.00 H new ATOM 0 HB VAL A 91 11.372 -11.607 3.111 1.00 0.00 H new ATOM 0 HG11 VAL A 91 9.960 -9.610 3.375 1.00 0.00 H new ATOM 0 HG12 VAL A 91 11.181 -9.731 4.664 1.00 0.00 H new ATOM 0 HG13 VAL A 91 11.412 -8.582 3.325 1.00 0.00 H new ATOM 0 HG21 VAL A 91 10.433 -10.505 1.120 1.00 0.00 H new ATOM 0 HG22 VAL A 91 11.904 -9.514 0.979 1.00 0.00 H new ATOM 0 HG23 VAL A 91 11.997 -11.279 0.770 1.00 0.00 H new ATOM 1296 N PRO A 92 14.080 -9.671 5.205 1.00 0.00 N ATOM 1297 CA PRO A 92 14.355 -9.636 6.645 1.00 0.00 C ATOM 1298 C PRO A 92 13.082 -9.509 7.475 1.00 0.00 C ATOM 1299 O PRO A 92 12.293 -8.582 7.284 1.00 0.00 O ATOM 1300 CB PRO A 92 15.227 -8.389 6.810 1.00 0.00 C ATOM 1301 CG PRO A 92 14.863 -7.517 5.658 1.00 0.00 C ATOM 1302 CD PRO A 92 14.533 -8.447 4.523 1.00 0.00 C ATOM 0 HA PRO A 92 14.830 -10.554 6.991 1.00 0.00 H new ATOM 0 HB2 PRO A 92 15.031 -7.892 7.760 1.00 0.00 H new ATOM 0 HB3 PRO A 92 16.287 -8.642 6.795 1.00 0.00 H new ATOM 0 HG2 PRO A 92 14.011 -6.882 5.903 1.00 0.00 H new ATOM 0 HG3 PRO A 92 15.688 -6.855 5.393 1.00 0.00 H new ATOM 0 HD2 PRO A 92 13.756 -8.035 3.879 1.00 0.00 H new ATOM 0 HD3 PRO A 92 15.402 -8.636 3.893 1.00 0.00 H new ATOM 1310 N THR A 93 12.886 -10.445 8.398 1.00 0.00 N ATOM 1311 CA THR A 93 11.709 -10.438 9.257 1.00 0.00 C ATOM 1312 C THR A 93 11.976 -9.677 10.550 1.00 0.00 C ATOM 1313 O THR A 93 11.558 -10.099 11.627 1.00 0.00 O ATOM 1314 CB THR A 93 11.256 -11.870 9.601 1.00 0.00 C ATOM 1315 OG1 THR A 93 12.307 -12.567 10.278 1.00 0.00 O ATOM 1316 CG2 THR A 93 10.864 -12.631 8.343 1.00 0.00 C ATOM 0 H THR A 93 13.528 -11.219 8.570 1.00 0.00 H new ATOM 0 HA THR A 93 10.916 -9.937 8.702 1.00 0.00 H new ATOM 0 HB THR A 93 10.385 -11.805 10.253 1.00 0.00 H new ATOM 0 HG1 THR A 93 12.010 -13.476 10.495 1.00 0.00 H new ATOM 0 HG21 THR A 93 10.548 -13.639 8.611 1.00 0.00 H new ATOM 0 HG22 THR A 93 10.044 -12.114 7.846 1.00 0.00 H new ATOM 0 HG23 THR A 93 11.719 -12.686 7.670 1.00 0.00 H new ATOM 1324 N ASN A 94 12.675 -8.552 10.436 1.00 0.00 N ATOM 1325 CA ASN A 94 12.998 -7.732 11.597 1.00 0.00 C ATOM 1326 C ASN A 94 12.592 -6.279 11.367 1.00 0.00 C ATOM 1327 O ASN A 94 11.810 -5.714 12.129 1.00 0.00 O ATOM 1328 CB ASN A 94 14.494 -7.813 11.905 1.00 0.00 C ATOM 1329 CG ASN A 94 14.979 -9.242 12.048 1.00 0.00 C ATOM 1330 OD1 ASN A 94 14.494 -10.145 11.365 1.00 0.00 O ATOM 1331 ND2 ASN A 94 15.940 -9.455 12.939 1.00 0.00 N ATOM 0 H ASN A 94 13.028 -8.188 9.551 1.00 0.00 H new ATOM 0 HA ASN A 94 12.438 -8.117 12.449 1.00 0.00 H new ATOM 0 HB2 ASN A 94 15.053 -7.321 11.109 1.00 0.00 H new ATOM 0 HB3 ASN A 94 14.703 -7.268 12.826 1.00 0.00 H new ATOM 0 HD21 ASN A 94 16.306 -10.397 13.079 1.00 0.00 H new ATOM 0 HD22 ASN A 94 16.313 -8.677 13.483 1.00 0.00 H new ATOM 1338 N GLY A 95 13.130 -5.681 10.309 1.00 0.00 N ATOM 1339 CA GLY A 95 12.813 -4.300 9.996 1.00 0.00 C ATOM 1340 C GLY A 95 13.646 -3.758 8.851 1.00 0.00 C ATOM 1341 O GLY A 95 14.848 -3.537 9.000 1.00 0.00 O ATOM 0 H GLY A 95 13.780 -6.128 9.663 1.00 0.00 H new ATOM 0 HA2 GLY A 95 11.756 -4.222 9.741 1.00 0.00 H new ATOM 0 HA3 GLY A 95 12.973 -3.684 10.881 1.00 0.00 H new ATOM 1345 N TRP A 96 13.007 -3.545 7.706 1.00 0.00 N ATOM 1346 CA TRP A 96 13.698 -3.027 6.531 1.00 0.00 C ATOM 1347 C TRP A 96 13.310 -1.576 6.266 1.00 0.00 C ATOM 1348 O TRP A 96 12.150 -1.195 6.422 1.00 0.00 O ATOM 1349 CB TRP A 96 13.378 -3.885 5.306 1.00 0.00 C ATOM 1350 CG TRP A 96 14.113 -3.457 4.072 1.00 0.00 C ATOM 1351 CD1 TRP A 96 15.395 -3.780 3.729 1.00 0.00 C ATOM 1352 CD2 TRP A 96 13.610 -2.628 3.020 1.00 0.00 C ATOM 1353 NE1 TRP A 96 15.720 -3.200 2.526 1.00 0.00 N ATOM 1354 CE2 TRP A 96 14.642 -2.489 2.070 1.00 0.00 C ATOM 1355 CE3 TRP A 96 12.389 -1.990 2.785 1.00 0.00 C ATOM 1356 CZ2 TRP A 96 14.487 -1.738 0.908 1.00 0.00 C ATOM 1357 CZ3 TRP A 96 12.237 -1.245 1.631 1.00 0.00 C ATOM 1358 CH2 TRP A 96 13.280 -1.125 0.704 1.00 0.00 C ATOM 0 H TRP A 96 12.012 -3.723 7.566 1.00 0.00 H new ATOM 0 HA TRP A 96 14.770 -3.067 6.724 1.00 0.00 H new ATOM 0 HB2 TRP A 96 13.624 -4.924 5.525 1.00 0.00 H new ATOM 0 HB3 TRP A 96 12.306 -3.845 5.114 1.00 0.00 H new ATOM 0 HD1 TRP A 96 16.056 -4.400 4.317 1.00 0.00 H new ATOM 0 HE1 TRP A 96 16.618 -3.285 2.050 1.00 0.00 H new ATOM 0 HE3 TRP A 96 11.578 -2.078 3.493 1.00 0.00 H new ATOM 0 HZ2 TRP A 96 15.291 -1.642 0.193 1.00 0.00 H new ATOM 0 HZ3 TRP A 96 11.298 -0.747 1.441 1.00 0.00 H new ATOM 0 HH2 TRP A 96 13.129 -0.537 -0.189 1.00 0.00 H new ATOM 1369 N LYS A 97 14.288 -0.771 5.865 1.00 0.00 N ATOM 1370 CA LYS A 97 14.049 0.638 5.576 1.00 0.00 C ATOM 1371 C LYS A 97 14.587 1.011 4.199 1.00 0.00 C ATOM 1372 O LYS A 97 15.746 0.741 3.880 1.00 0.00 O ATOM 1373 CB LYS A 97 14.702 1.517 6.646 1.00 0.00 C ATOM 1374 CG LYS A 97 13.968 2.824 6.890 1.00 0.00 C ATOM 1375 CD LYS A 97 14.833 3.814 7.653 1.00 0.00 C ATOM 1376 CE LYS A 97 14.960 3.429 9.119 1.00 0.00 C ATOM 1377 NZ LYS A 97 13.680 3.619 9.855 1.00 0.00 N ATOM 0 H LYS A 97 15.254 -1.070 5.733 1.00 0.00 H new ATOM 0 HA LYS A 97 12.972 0.806 5.583 1.00 0.00 H new ATOM 0 HB2 LYS A 97 14.754 0.959 7.581 1.00 0.00 H new ATOM 0 HB3 LYS A 97 15.727 1.736 6.348 1.00 0.00 H new ATOM 0 HG2 LYS A 97 13.670 3.259 5.936 1.00 0.00 H new ATOM 0 HG3 LYS A 97 13.054 2.630 7.451 1.00 0.00 H new ATOM 0 HD2 LYS A 97 15.823 3.858 7.200 1.00 0.00 H new ATOM 0 HD3 LYS A 97 14.402 4.812 7.574 1.00 0.00 H new ATOM 0 HE2 LYS A 97 15.272 2.387 9.195 1.00 0.00 H new ATOM 0 HE3 LYS A 97 15.740 4.030 9.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 13.861 3.594 10.879 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 13.265 4.538 9.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 13.018 2.858 9.602 1.00 0.00 H new ATOM 1391 N CYS A 98 13.740 1.633 3.386 1.00 0.00 N ATOM 1392 CA CYS A 98 14.131 2.044 2.043 1.00 0.00 C ATOM 1393 C CYS A 98 15.043 3.267 2.092 1.00 0.00 C ATOM 1394 O CYS A 98 14.916 4.116 2.974 1.00 0.00 O ATOM 1395 CB CYS A 98 12.891 2.353 1.201 1.00 0.00 C ATOM 1396 SG CYS A 98 12.281 4.061 1.373 1.00 0.00 S ATOM 0 H CYS A 98 12.778 1.864 3.634 1.00 0.00 H new ATOM 0 HA CYS A 98 14.679 1.222 1.583 1.00 0.00 H new ATOM 0 HB2 CYS A 98 13.121 2.165 0.152 1.00 0.00 H new ATOM 0 HB3 CYS A 98 12.094 1.664 1.481 1.00 0.00 H new ATOM 0 HG CYS A 98 10.989 4.048 1.520 1.00 0.00 H new ATOM 1401 N LYS A 99 15.964 3.349 1.137 1.00 0.00 N ATOM 1402 CA LYS A 99 16.898 4.467 1.069 1.00 0.00 C ATOM 1403 C LYS A 99 16.179 5.791 1.308 1.00 0.00 C ATOM 1404 O LYS A 99 16.454 6.489 2.283 1.00 0.00 O ATOM 1405 CB LYS A 99 17.596 4.492 -0.293 1.00 0.00 C ATOM 1406 CG LYS A 99 18.481 5.709 -0.500 1.00 0.00 C ATOM 1407 CD LYS A 99 19.704 5.669 0.402 1.00 0.00 C ATOM 1408 CE LYS A 99 20.578 6.899 0.210 1.00 0.00 C ATOM 1409 NZ LYS A 99 22.011 6.610 0.495 1.00 0.00 N ATOM 0 H LYS A 99 16.083 2.654 0.400 1.00 0.00 H new ATOM 0 HA LYS A 99 17.645 4.333 1.851 1.00 0.00 H new ATOM 0 HB2 LYS A 99 18.201 3.591 -0.399 1.00 0.00 H new ATOM 0 HB3 LYS A 99 16.842 4.464 -1.079 1.00 0.00 H new ATOM 0 HG2 LYS A 99 18.798 5.757 -1.542 1.00 0.00 H new ATOM 0 HG3 LYS A 99 17.909 6.615 -0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 99 19.388 5.605 1.443 1.00 0.00 H new ATOM 0 HD3 LYS A 99 20.285 4.772 0.190 1.00 0.00 H new ATOM 0 HE2 LYS A 99 20.477 7.261 -0.813 1.00 0.00 H new ATOM 0 HE3 LYS A 99 20.231 7.697 0.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 22.574 7.473 0.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 22.111 6.289 1.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 22.350 5.866 -0.148 1.00 0.00 H new ATOM 1423 N ASN A 100 15.258 6.129 0.412 1.00 0.00 N ATOM 1424 CA ASN A 100 14.499 7.370 0.527 1.00 0.00 C ATOM 1425 C ASN A 100 14.156 7.665 1.984 1.00 0.00 C ATOM 1426 O ASN A 100 13.979 8.821 2.369 1.00 0.00 O ATOM 1427 CB ASN A 100 13.217 7.287 -0.304 1.00 0.00 C ATOM 1428 CG ASN A 100 13.460 6.710 -1.685 1.00 0.00 C ATOM 1429 OD1 ASN A 100 13.461 5.386 -1.782 1.00 0.00 O flip ATOM 1430 ND2 ASN A 100 13.644 7.447 -2.654 1.00 0.00 N flip ATOM 0 H ASN A 100 15.019 5.562 -0.401 1.00 0.00 H new ATOM 0 HA ASN A 100 15.119 8.182 0.147 1.00 0.00 H new ATOM 0 HB2 ASN A 100 12.486 6.671 0.221 1.00 0.00 H new ATOM 0 HB3 ASN A 100 12.784 8.283 -0.400 1.00 0.00 H new ATOM 0 HD21 ASN A 100 13.635 8.460 -2.533 1.00 0.00 H new ATOM 0 HD22 ASN A 100 13.806 7.045 -3.577 1.00 0.00 H new ATOM 1437 N CYS A 101 14.065 6.612 2.789 1.00 0.00 N ATOM 1438 CA CYS A 101 13.744 6.756 4.204 1.00 0.00 C ATOM 1439 C CYS A 101 15.015 6.813 5.047 1.00 0.00 C ATOM 1440 O CYS A 101 15.153 7.667 5.923 1.00 0.00 O ATOM 1441 CB CYS A 101 12.861 5.597 4.669 1.00 0.00 C ATOM 1442 SG CYS A 101 11.086 5.832 4.332 1.00 0.00 S ATOM 0 H CYS A 101 14.209 5.649 2.485 1.00 0.00 H new ATOM 0 HA CYS A 101 13.201 7.692 4.334 1.00 0.00 H new ATOM 0 HB2 CYS A 101 13.194 4.682 4.180 1.00 0.00 H new ATOM 0 HB3 CYS A 101 13.001 5.455 5.741 1.00 0.00 H new ATOM 0 HG CYS A 101 10.505 4.673 4.238 1.00 0.00 H new ATOM 1447 N ARG A 102 15.939 5.897 4.776 1.00 0.00 N ATOM 1448 CA ARG A 102 17.198 5.842 5.510 1.00 0.00 C ATOM 1449 C ARG A 102 17.739 7.245 5.768 1.00 0.00 C ATOM 1450 O ARG A 102 18.210 7.548 6.865 1.00 0.00 O ATOM 1451 CB ARG A 102 18.229 5.020 4.735 1.00 0.00 C ATOM 1452 CG ARG A 102 17.761 3.612 4.404 1.00 0.00 C ATOM 1453 CD ARG A 102 18.919 2.731 3.961 1.00 0.00 C ATOM 1454 NE ARG A 102 19.726 2.279 5.091 1.00 0.00 N ATOM 1455 CZ ARG A 102 21.012 1.959 4.994 1.00 0.00 C ATOM 1456 NH1 ARG A 102 21.633 2.041 3.825 1.00 0.00 N ATOM 1457 NH2 ARG A 102 21.679 1.556 6.067 1.00 0.00 N ATOM 0 H ARG A 102 15.840 5.183 4.054 1.00 0.00 H new ATOM 0 HA ARG A 102 17.009 5.362 6.470 1.00 0.00 H new ATOM 0 HB2 ARG A 102 18.474 5.540 3.809 1.00 0.00 H new ATOM 0 HB3 ARG A 102 19.147 4.961 5.319 1.00 0.00 H new ATOM 0 HG2 ARG A 102 17.281 3.172 5.278 1.00 0.00 H new ATOM 0 HG3 ARG A 102 17.010 3.653 3.615 1.00 0.00 H new ATOM 0 HD2 ARG A 102 18.531 1.866 3.423 1.00 0.00 H new ATOM 0 HD3 ARG A 102 19.549 3.284 3.264 1.00 0.00 H new ATOM 0 HE ARG A 102 19.278 2.205 6.004 1.00 0.00 H new ATOM 0 HH11 ARG A 102 21.123 2.350 2.997 1.00 0.00 H new ATOM 0 HH12 ARG A 102 22.620 1.795 3.754 1.00 0.00 H new ATOM 0 HH21 ARG A 102 21.205 1.491 6.968 1.00 0.00 H new ATOM 0 HH22 ARG A 102 22.666 1.311 5.991 1.00 0.00 H new ATOM 1471 N ILE A 103 17.669 8.097 4.750 1.00 0.00 N ATOM 1472 CA ILE A 103 18.151 9.467 4.867 1.00 0.00 C ATOM 1473 C ILE A 103 17.978 9.991 6.289 1.00 0.00 C ATOM 1474 O ILE A 103 16.881 9.953 6.846 1.00 0.00 O ATOM 1475 CB ILE A 103 17.418 10.407 3.893 1.00 0.00 C ATOM 1476 CG1 ILE A 103 17.782 10.064 2.447 1.00 0.00 C ATOM 1477 CG2 ILE A 103 17.757 11.858 4.199 1.00 0.00 C ATOM 1478 CD1 ILE A 103 16.846 9.061 1.810 1.00 0.00 C ATOM 0 H ILE A 103 17.283 7.862 3.835 1.00 0.00 H new ATOM 0 HA ILE A 103 19.211 9.451 4.614 1.00 0.00 H new ATOM 0 HB ILE A 103 16.344 10.271 4.020 1.00 0.00 H new ATOM 0 HG12 ILE A 103 17.780 10.978 1.854 1.00 0.00 H new ATOM 0 HG13 ILE A 103 18.798 9.669 2.420 1.00 0.00 H new ATOM 0 HG21 ILE A 103 17.231 12.510 3.501 1.00 0.00 H new ATOM 0 HG22 ILE A 103 17.452 12.096 5.218 1.00 0.00 H new ATOM 0 HG23 ILE A 103 18.832 12.010 4.097 1.00 0.00 H new ATOM 0 HD11 ILE A 103 17.164 8.865 0.786 1.00 0.00 H new ATOM 0 HD12 ILE A 103 16.866 8.132 2.380 1.00 0.00 H new ATOM 0 HD13 ILE A 103 15.832 9.462 1.804 1.00 0.00 H new