USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 467 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 116 LYS NZ :NH3+ 178:sc= -1.22 (180deg=-1.34) USER MOD Set 1.2: A 120 GLN : amide:sc= -1.2 X(o=-2.4,f=-2.6) USER MOD Set 2.1: A 65 GLN : amide:sc= 0 X(o=-3.2,f=-2.9) USER MOD Set 2.2: A 68 CYS SG : rot -50:sc= -2.83 USER MOD Set 2.3: A 108 HIS : no HD1:sc= -0.414 K(o=-3.2,f=-1.7) USER MOD Set 3.1: A 67 CYS SG : rot -140:sc= 1.55 USER MOD Set 3.2: A 76 CYS SG : rot -178:sc= 0.17 USER MOD Set 3.3: A 112 CYS SG : rot -81:sc= 1.51 USER MOD Set 3.4: A 115 HIS : no HE2:sc= 0.353 K(o=3.6,f=-0.052) USER MOD Single : A 82 ASN : amide:sc= -1.81! K(o=-1.8!,f=-0.9) USER MOD Single : A 84 SER OG : rot 180:sc= 0 USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD Single : A 87 LYS NZ :NH3+ 164:sc=-0.00931 (180deg=-0.305) USER MOD Single : A 90 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 91 LYS NZ :NH3+ -152:sc= -0.488 (180deg=-1.34!) USER MOD Single : A 92 SER OG : rot 157:sc= -0.542 USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 95 GLN : amide:sc= -0.0173 K(o=-0.017,f=-1.8) USER MOD Single : A 96 LYS NZ :NH3+ -152:sc= -0.0402 (180deg=-0.586) USER MOD Single : A 97 LYS NZ :NH3+ -151:sc= -0.171 (180deg=-0.82) USER MOD Single : A 99 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.217) USER MOD Single : A 104 LYS NZ :NH3+ 152:sc= -0.397 (180deg=-1.63!) USER MOD Single : A 105 SER OG : rot -128:sc= 1.11 USER MOD Single : A 110 TYR OH : rot 180:sc= 0 USER MOD Single : A 114 TYR OH : rot 180:sc= 0 USER MOD Single : A 117 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 121 SER OG : rot 96:sc= 0.188 USER MOD ----------------------------------------------------------------- ATOM 45 N GLN A 65 -11.439 -5.636 8.033 1.00 0.00 N ATOM 46 CA GLN A 65 -11.239 -5.830 6.603 1.00 0.00 C ATOM 47 C GLN A 65 -9.866 -6.421 6.313 1.00 0.00 C ATOM 48 O GLN A 65 -9.115 -6.756 7.230 1.00 0.00 O ATOM 49 CB GLN A 65 -11.397 -4.495 5.875 1.00 0.00 C ATOM 50 CG GLN A 65 -12.511 -3.632 6.444 1.00 0.00 C ATOM 51 CD GLN A 65 -12.475 -2.209 5.926 1.00 0.00 C ATOM 52 OE1 GLN A 65 -12.165 -1.966 4.760 1.00 0.00 O ATOM 53 NE2 GLN A 65 -12.778 -1.257 6.802 1.00 0.00 N ATOM 0 HA GLN A 65 -11.991 -6.533 6.245 1.00 0.00 H new ATOM 0 HB2 GLN A 65 -10.457 -3.946 5.929 1.00 0.00 H new ATOM 0 HB3 GLN A 65 -11.596 -4.685 4.820 1.00 0.00 H new ATOM 0 HG2 GLN A 65 -13.473 -4.080 6.196 1.00 0.00 H new ATOM 0 HG3 GLN A 65 -12.436 -3.620 7.531 1.00 0.00 H new ATOM 0 HE21 GLN A 65 -13.029 -1.506 7.759 1.00 0.00 H new ATOM 0 HE22 GLN A 65 -12.759 -0.278 6.518 1.00 0.00 H new ATOM 62 N LEU A 66 -9.545 -6.544 5.030 1.00 0.00 N ATOM 63 CA LEU A 66 -8.265 -7.098 4.611 1.00 0.00 C ATOM 64 C LEU A 66 -7.654 -6.259 3.490 1.00 0.00 C ATOM 65 O LEU A 66 -8.370 -5.697 2.661 1.00 0.00 O ATOM 66 CB LEU A 66 -8.448 -8.541 4.138 1.00 0.00 C ATOM 67 CG LEU A 66 -9.351 -9.404 5.022 1.00 0.00 C ATOM 68 CD1 LEU A 66 -9.706 -10.702 4.313 1.00 0.00 C ATOM 69 CD2 LEU A 66 -8.679 -9.692 6.356 1.00 0.00 C ATOM 0 H LEU A 66 -10.156 -6.267 4.261 1.00 0.00 H new ATOM 0 HA LEU A 66 -7.588 -7.082 5.465 1.00 0.00 H new ATOM 0 HB2 LEU A 66 -8.860 -8.527 3.129 1.00 0.00 H new ATOM 0 HB3 LEU A 66 -7.468 -9.014 4.076 1.00 0.00 H new ATOM 0 HG LEU A 66 -10.271 -8.852 5.214 1.00 0.00 H new ATOM 0 HD11 LEU A 66 -10.349 -11.304 4.956 1.00 0.00 H new ATOM 0 HD12 LEU A 66 -10.230 -10.478 3.384 1.00 0.00 H new ATOM 0 HD13 LEU A 66 -8.794 -11.256 4.091 1.00 0.00 H new ATOM 0 HD21 LEU A 66 -9.337 -10.307 6.970 1.00 0.00 H new ATOM 0 HD22 LEU A 66 -7.742 -10.223 6.185 1.00 0.00 H new ATOM 0 HD23 LEU A 66 -8.475 -8.753 6.871 1.00 0.00 H new ATOM 81 N CYS A 67 -6.327 -6.183 3.472 1.00 0.00 N ATOM 82 CA CYS A 67 -5.605 -5.420 2.454 1.00 0.00 C ATOM 83 C CYS A 67 -6.164 -5.699 1.054 1.00 0.00 C ATOM 84 O CYS A 67 -6.497 -6.839 0.731 1.00 0.00 O ATOM 85 CB CYS A 67 -4.117 -5.774 2.519 1.00 0.00 C ATOM 86 SG CYS A 67 -3.090 -4.926 1.301 1.00 0.00 S ATOM 0 H CYS A 67 -5.725 -6.643 4.155 1.00 0.00 H new ATOM 0 HA CYS A 67 -5.734 -4.356 2.653 1.00 0.00 H new ATOM 0 HB2 CYS A 67 -3.744 -5.539 3.516 1.00 0.00 H new ATOM 0 HB3 CYS A 67 -4.006 -6.850 2.382 1.00 0.00 H new ATOM 0 HG CYS A 67 -2.201 -5.751 0.834 1.00 0.00 H new ATOM 91 N CYS A 68 -6.263 -4.653 0.227 1.00 0.00 N ATOM 92 CA CYS A 68 -6.807 -4.791 -1.127 1.00 0.00 C ATOM 93 C CYS A 68 -5.731 -4.690 -2.207 1.00 0.00 C ATOM 94 O CYS A 68 -6.019 -4.315 -3.344 1.00 0.00 O ATOM 95 CB CYS A 68 -7.895 -3.741 -1.372 1.00 0.00 C ATOM 96 SG CYS A 68 -9.568 -4.349 -1.050 1.00 0.00 S ATOM 0 H CYS A 68 -5.975 -3.705 0.471 1.00 0.00 H new ATOM 0 HA CYS A 68 -7.238 -5.790 -1.194 1.00 0.00 H new ATOM 0 HB2 CYS A 68 -7.703 -2.875 -0.738 1.00 0.00 H new ATOM 0 HB3 CYS A 68 -7.833 -3.399 -2.405 1.00 0.00 H new ATOM 0 HG CYS A 68 -9.746 -5.478 -1.670 1.00 0.00 H new ATOM 102 N LEU A 69 -4.498 -5.018 -1.851 1.00 0.00 N ATOM 103 CA LEU A 69 -3.396 -4.995 -2.805 1.00 0.00 C ATOM 104 C LEU A 69 -2.983 -6.417 -3.158 1.00 0.00 C ATOM 105 O LEU A 69 -3.199 -7.345 -2.377 1.00 0.00 O ATOM 106 CB LEU A 69 -2.202 -4.229 -2.239 1.00 0.00 C ATOM 107 CG LEU A 69 -2.439 -2.735 -2.040 1.00 0.00 C ATOM 108 CD1 LEU A 69 -1.234 -2.086 -1.377 1.00 0.00 C ATOM 109 CD2 LEU A 69 -2.741 -2.063 -3.372 1.00 0.00 C ATOM 0 H LEU A 69 -4.234 -5.304 -0.908 1.00 0.00 H new ATOM 0 HA LEU A 69 -3.734 -4.485 -3.707 1.00 0.00 H new ATOM 0 HB2 LEU A 69 -1.926 -4.670 -1.281 1.00 0.00 H new ATOM 0 HB3 LEU A 69 -1.352 -4.362 -2.908 1.00 0.00 H new ATOM 0 HG LEU A 69 -3.301 -2.607 -1.385 1.00 0.00 H new ATOM 0 HD11 LEU A 69 -1.422 -1.021 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 69 -1.060 -2.548 -0.405 1.00 0.00 H new ATOM 0 HD13 LEU A 69 -0.355 -2.223 -2.006 1.00 0.00 H new ATOM 0 HD21 LEU A 69 -2.908 -0.998 -3.213 1.00 0.00 H new ATOM 0 HD22 LEU A 69 -1.898 -2.201 -4.049 1.00 0.00 H new ATOM 0 HD23 LEU A 69 -3.634 -2.508 -3.810 1.00 0.00 H new ATOM 121 N ARG A 70 -2.392 -6.586 -4.333 1.00 0.00 N ATOM 122 CA ARG A 70 -1.960 -7.903 -4.781 1.00 0.00 C ATOM 123 C ARG A 70 -0.454 -7.952 -4.988 1.00 0.00 C ATOM 124 O ARG A 70 0.080 -7.303 -5.886 1.00 0.00 O ATOM 125 CB ARG A 70 -2.668 -8.282 -6.083 1.00 0.00 C ATOM 126 CG ARG A 70 -4.169 -8.076 -6.038 1.00 0.00 C ATOM 127 CD ARG A 70 -4.866 -8.742 -7.217 1.00 0.00 C ATOM 128 NE ARG A 70 -4.784 -10.200 -7.158 1.00 0.00 N ATOM 129 CZ ARG A 70 -5.216 -11.000 -8.129 1.00 0.00 C ATOM 130 NH1 ARG A 70 -5.746 -10.484 -9.230 1.00 0.00 N ATOM 131 NH2 ARG A 70 -5.117 -12.316 -8.001 1.00 0.00 N ATOM 0 H ARG A 70 -2.201 -5.831 -4.991 1.00 0.00 H new ATOM 0 HA ARG A 70 -2.224 -8.618 -4.002 1.00 0.00 H new ATOM 0 HB2 ARG A 70 -2.252 -7.690 -6.899 1.00 0.00 H new ATOM 0 HB3 ARG A 70 -2.460 -9.328 -6.309 1.00 0.00 H new ATOM 0 HG2 ARG A 70 -4.564 -8.481 -5.106 1.00 0.00 H new ATOM 0 HG3 ARG A 70 -4.390 -7.009 -6.041 1.00 0.00 H new ATOM 0 HD2 ARG A 70 -5.913 -8.440 -7.235 1.00 0.00 H new ATOM 0 HD3 ARG A 70 -4.417 -8.392 -8.147 1.00 0.00 H new ATOM 0 HE ARG A 70 -4.373 -10.627 -6.328 1.00 0.00 H new ATOM 0 HH11 ARG A 70 -5.823 -9.472 -9.333 1.00 0.00 H new ATOM 0 HH12 ARG A 70 -6.077 -11.099 -9.973 1.00 0.00 H new ATOM 0 HH21 ARG A 70 -4.709 -12.717 -7.157 1.00 0.00 H new ATOM 0 HH22 ARG A 70 -5.449 -12.927 -8.747 1.00 0.00 H new ATOM 145 N GLU A 71 0.226 -8.719 -4.147 1.00 0.00 N ATOM 146 CA GLU A 71 1.670 -8.872 -4.256 1.00 0.00 C ATOM 147 C GLU A 71 1.995 -10.189 -4.948 1.00 0.00 C ATOM 148 O GLU A 71 2.056 -11.239 -4.308 1.00 0.00 O ATOM 149 CB GLU A 71 2.327 -8.826 -2.878 1.00 0.00 C ATOM 150 CG GLU A 71 3.821 -9.096 -2.915 1.00 0.00 C ATOM 151 CD GLU A 71 4.384 -9.434 -1.550 1.00 0.00 C ATOM 152 OE1 GLU A 71 3.636 -9.994 -0.722 1.00 0.00 O ATOM 153 OE2 GLU A 71 5.575 -9.143 -1.310 1.00 0.00 O ATOM 0 H GLU A 71 -0.198 -9.244 -3.383 1.00 0.00 H new ATOM 0 HA GLU A 71 2.064 -8.046 -4.848 1.00 0.00 H new ATOM 0 HB2 GLU A 71 2.153 -7.846 -2.433 1.00 0.00 H new ATOM 0 HB3 GLU A 71 1.848 -9.560 -2.230 1.00 0.00 H new ATOM 0 HG2 GLU A 71 4.021 -9.919 -3.601 1.00 0.00 H new ATOM 0 HG3 GLU A 71 4.335 -8.220 -3.310 1.00 0.00 H new ATOM 160 N ASP A 72 2.194 -10.125 -6.260 1.00 0.00 N ATOM 161 CA ASP A 72 2.492 -11.312 -7.052 1.00 0.00 C ATOM 162 C ASP A 72 1.245 -12.179 -7.203 1.00 0.00 C ATOM 163 O ASP A 72 1.305 -13.404 -7.099 1.00 0.00 O ATOM 164 CB ASP A 72 3.627 -12.119 -6.415 1.00 0.00 C ATOM 165 CG ASP A 72 4.880 -12.115 -7.268 1.00 0.00 C ATOM 166 OD1 ASP A 72 5.664 -11.150 -7.165 1.00 0.00 O ATOM 167 OD2 ASP A 72 5.074 -13.076 -8.044 1.00 0.00 O ATOM 0 H ASP A 72 2.154 -9.260 -6.799 1.00 0.00 H new ATOM 0 HA ASP A 72 2.815 -10.989 -8.042 1.00 0.00 H new ATOM 0 HB2 ASP A 72 3.857 -11.707 -5.433 1.00 0.00 H new ATOM 0 HB3 ASP A 72 3.298 -13.147 -6.260 1.00 0.00 H new ATOM 172 N GLY A 73 0.113 -11.525 -7.450 1.00 0.00 N ATOM 173 CA GLY A 73 -1.138 -12.240 -7.617 1.00 0.00 C ATOM 174 C GLY A 73 -1.741 -12.703 -6.302 1.00 0.00 C ATOM 175 O GLY A 73 -2.826 -13.282 -6.286 1.00 0.00 O ATOM 0 H GLY A 73 0.041 -10.511 -7.537 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -1.852 -11.596 -8.130 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -0.972 -13.106 -8.258 1.00 0.00 H new ATOM 179 N GLU A 74 -1.046 -12.449 -5.193 1.00 0.00 N ATOM 180 CA GLU A 74 -1.535 -12.860 -3.881 1.00 0.00 C ATOM 181 C GLU A 74 -2.254 -11.715 -3.173 1.00 0.00 C ATOM 182 O GLU A 74 -1.671 -10.661 -2.916 1.00 0.00 O ATOM 183 CB GLU A 74 -0.383 -13.378 -3.020 1.00 0.00 C ATOM 184 CG GLU A 74 -0.183 -14.879 -3.127 1.00 0.00 C ATOM 185 CD GLU A 74 -1.465 -15.648 -2.865 1.00 0.00 C ATOM 186 OE1 GLU A 74 -2.293 -15.161 -2.068 1.00 0.00 O ATOM 187 OE2 GLU A 74 -1.643 -16.730 -3.462 1.00 0.00 O ATOM 0 H GLU A 74 -0.149 -11.964 -5.178 1.00 0.00 H new ATOM 0 HA GLU A 74 -2.253 -13.666 -4.030 1.00 0.00 H new ATOM 0 HB2 GLU A 74 0.537 -12.874 -3.315 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -0.570 -13.116 -1.979 1.00 0.00 H new ATOM 0 HG2 GLU A 74 0.189 -15.124 -4.122 1.00 0.00 H new ATOM 0 HG3 GLU A 74 0.580 -15.194 -2.415 1.00 0.00 H new ATOM 194 N ARG A 75 -3.525 -11.947 -2.849 1.00 0.00 N ATOM 195 CA ARG A 75 -4.353 -10.946 -2.183 1.00 0.00 C ATOM 196 C ARG A 75 -3.934 -10.737 -0.726 1.00 0.00 C ATOM 197 O ARG A 75 -4.735 -10.935 0.187 1.00 0.00 O ATOM 198 CB ARG A 75 -5.817 -11.391 -2.224 1.00 0.00 C ATOM 199 CG ARG A 75 -6.460 -11.334 -3.605 1.00 0.00 C ATOM 200 CD ARG A 75 -6.835 -9.916 -4.014 1.00 0.00 C ATOM 201 NE ARG A 75 -7.551 -9.193 -2.957 1.00 0.00 N ATOM 202 CZ ARG A 75 -8.721 -8.563 -3.107 1.00 0.00 C ATOM 203 NH1 ARG A 75 -9.351 -8.531 -4.278 1.00 0.00 N ATOM 204 NH2 ARG A 75 -9.261 -7.945 -2.066 1.00 0.00 N ATOM 0 H ARG A 75 -4.005 -12.826 -3.039 1.00 0.00 H new ATOM 0 HA ARG A 75 -4.223 -10.001 -2.711 1.00 0.00 H new ATOM 0 HB2 ARG A 75 -5.883 -12.412 -1.849 1.00 0.00 H new ATOM 0 HB3 ARG A 75 -6.393 -10.764 -1.544 1.00 0.00 H new ATOM 0 HG2 ARG A 75 -5.772 -11.751 -4.340 1.00 0.00 H new ATOM 0 HG3 ARG A 75 -7.353 -11.959 -3.613 1.00 0.00 H new ATOM 0 HD2 ARG A 75 -5.931 -9.367 -4.276 1.00 0.00 H new ATOM 0 HD3 ARG A 75 -7.456 -9.953 -4.909 1.00 0.00 H new ATOM 0 HE ARG A 75 -7.121 -9.169 -2.032 1.00 0.00 H new ATOM 0 HH11 ARG A 75 -8.943 -8.994 -5.090 1.00 0.00 H new ATOM 0 HH12 ARG A 75 -10.243 -8.043 -4.364 1.00 0.00 H new ATOM 0 HH21 ARG A 75 -8.784 -7.954 -1.164 1.00 0.00 H new ATOM 0 HH22 ARG A 75 -10.153 -7.461 -2.167 1.00 0.00 H new ATOM 218 N CYS A 76 -2.687 -10.303 -0.529 1.00 0.00 N ATOM 219 CA CYS A 76 -2.126 -10.036 0.805 1.00 0.00 C ATOM 220 C CYS A 76 -2.740 -10.930 1.906 1.00 0.00 C ATOM 221 O CYS A 76 -2.267 -12.044 2.133 1.00 0.00 O ATOM 222 CB CYS A 76 -2.277 -8.541 1.127 1.00 0.00 C ATOM 223 SG CYS A 76 -1.267 -7.955 2.510 1.00 0.00 S ATOM 0 H CYS A 76 -2.032 -10.125 -1.291 1.00 0.00 H new ATOM 0 HA CYS A 76 -1.067 -10.293 0.786 1.00 0.00 H new ATOM 0 HB2 CYS A 76 -2.020 -7.965 0.238 1.00 0.00 H new ATOM 0 HB3 CYS A 76 -3.324 -8.336 1.348 1.00 0.00 H new ATOM 0 HG CYS A 76 -1.508 -6.695 2.720 1.00 0.00 H new ATOM 228 N GLY A 77 -3.795 -10.457 2.576 1.00 0.00 N ATOM 229 CA GLY A 77 -4.417 -11.250 3.624 1.00 0.00 C ATOM 230 C GLY A 77 -4.466 -10.533 4.962 1.00 0.00 C ATOM 231 O GLY A 77 -5.421 -10.694 5.723 1.00 0.00 O ATOM 0 H GLY A 77 -4.225 -9.547 2.412 1.00 0.00 H new ATOM 0 HA2 GLY A 77 -5.431 -11.511 3.321 1.00 0.00 H new ATOM 0 HA3 GLY A 77 -3.868 -12.185 3.739 1.00 0.00 H new ATOM 235 N ARG A 78 -3.435 -9.745 5.252 1.00 0.00 N ATOM 236 CA ARG A 78 -3.373 -9.006 6.510 1.00 0.00 C ATOM 237 C ARG A 78 -4.534 -8.020 6.616 1.00 0.00 C ATOM 238 O ARG A 78 -5.081 -7.580 5.605 1.00 0.00 O ATOM 239 CB ARG A 78 -2.039 -8.264 6.630 1.00 0.00 C ATOM 240 CG ARG A 78 -1.844 -7.583 7.976 1.00 0.00 C ATOM 241 CD ARG A 78 -0.521 -6.837 8.039 1.00 0.00 C ATOM 242 NE ARG A 78 -0.401 -6.047 9.263 1.00 0.00 N ATOM 243 CZ ARG A 78 0.759 -5.642 9.770 1.00 0.00 C ATOM 244 NH1 ARG A 78 1.898 -5.964 9.173 1.00 0.00 N ATOM 245 NH2 ARG A 78 0.780 -4.920 10.882 1.00 0.00 N ATOM 0 H ARG A 78 -2.634 -9.602 4.637 1.00 0.00 H new ATOM 0 HA ARG A 78 -3.451 -9.722 7.328 1.00 0.00 H new ATOM 0 HB2 ARG A 78 -1.224 -8.969 6.467 1.00 0.00 H new ATOM 0 HB3 ARG A 78 -1.976 -7.515 5.840 1.00 0.00 H new ATOM 0 HG2 ARG A 78 -2.664 -6.887 8.154 1.00 0.00 H new ATOM 0 HG3 ARG A 78 -1.880 -8.329 8.770 1.00 0.00 H new ATOM 0 HD2 ARG A 78 0.301 -7.550 7.985 1.00 0.00 H new ATOM 0 HD3 ARG A 78 -0.432 -6.181 7.173 1.00 0.00 H new ATOM 0 HE ARG A 78 -1.257 -5.792 9.756 1.00 0.00 H new ATOM 0 HH11 ARG A 78 1.887 -6.525 8.321 1.00 0.00 H new ATOM 0 HH12 ARG A 78 2.786 -5.651 9.566 1.00 0.00 H new ATOM 0 HH21 ARG A 78 -0.094 -4.676 11.348 1.00 0.00 H new ATOM 0 HH22 ARG A 78 1.670 -4.609 11.271 1.00 0.00 H new ATOM 259 N ALA A 79 -4.903 -7.678 7.845 1.00 0.00 N ATOM 260 CA ALA A 79 -6.006 -6.753 8.085 1.00 0.00 C ATOM 261 C ALA A 79 -5.670 -5.339 7.623 1.00 0.00 C ATOM 262 O ALA A 79 -4.511 -4.925 7.648 1.00 0.00 O ATOM 263 CB ALA A 79 -6.372 -6.746 9.562 1.00 0.00 C ATOM 0 H ALA A 79 -4.455 -8.027 8.692 1.00 0.00 H new ATOM 0 HA ALA A 79 -6.859 -7.099 7.501 1.00 0.00 H new ATOM 0 HB1 ALA A 79 -7.196 -6.052 9.729 1.00 0.00 H new ATOM 0 HB2 ALA A 79 -6.674 -7.748 9.867 1.00 0.00 H new ATOM 0 HB3 ALA A 79 -5.509 -6.432 10.149 1.00 0.00 H new ATOM 269 N ALA A 80 -6.694 -4.604 7.197 1.00 0.00 N ATOM 270 CA ALA A 80 -6.513 -3.231 6.746 1.00 0.00 C ATOM 271 C ALA A 80 -6.026 -2.359 7.895 1.00 0.00 C ATOM 272 O ALA A 80 -6.406 -2.571 9.048 1.00 0.00 O ATOM 273 CB ALA A 80 -7.812 -2.683 6.170 1.00 0.00 C ATOM 0 H ALA A 80 -7.657 -4.938 7.155 1.00 0.00 H new ATOM 0 HA ALA A 80 -5.759 -3.219 5.959 1.00 0.00 H new ATOM 0 HB1 ALA A 80 -7.658 -1.656 5.838 1.00 0.00 H new ATOM 0 HB2 ALA A 80 -8.122 -3.296 5.323 1.00 0.00 H new ATOM 0 HB3 ALA A 80 -8.587 -2.704 6.936 1.00 0.00 H new ATOM 279 N GLY A 81 -5.190 -1.377 7.582 1.00 0.00 N ATOM 280 CA GLY A 81 -4.654 -0.511 8.614 1.00 0.00 C ATOM 281 C GLY A 81 -5.379 0.815 8.738 1.00 0.00 C ATOM 282 O GLY A 81 -6.578 0.856 9.022 1.00 0.00 O ATOM 0 H GLY A 81 -4.875 -1.165 6.635 1.00 0.00 H new ATOM 0 HA2 GLY A 81 -4.700 -1.030 9.571 1.00 0.00 H new ATOM 0 HA3 GLY A 81 -3.601 -0.321 8.405 1.00 0.00 H new ATOM 286 N ASN A 82 -4.643 1.901 8.526 1.00 0.00 N ATOM 287 CA ASN A 82 -5.201 3.243 8.638 1.00 0.00 C ATOM 288 C ASN A 82 -4.854 4.118 7.431 1.00 0.00 C ATOM 289 O ASN A 82 -5.248 5.283 7.372 1.00 0.00 O ATOM 290 CB ASN A 82 -4.673 3.899 9.918 1.00 0.00 C ATOM 291 CG ASN A 82 -5.126 5.335 10.074 1.00 0.00 C ATOM 292 OD1 ASN A 82 -6.157 5.610 10.685 1.00 0.00 O ATOM 293 ND2 ASN A 82 -4.350 6.263 9.523 1.00 0.00 N ATOM 0 H ASN A 82 -3.655 1.877 8.275 1.00 0.00 H new ATOM 0 HA ASN A 82 -6.287 3.153 8.672 1.00 0.00 H new ATOM 0 HB2 ASN A 82 -5.007 3.322 10.780 1.00 0.00 H new ATOM 0 HB3 ASN A 82 -3.584 3.865 9.915 1.00 0.00 H new ATOM 0 HD21 ASN A 82 -4.602 7.249 9.598 1.00 0.00 H new ATOM 0 HD22 ASN A 82 -3.503 5.989 9.025 1.00 0.00 H new ATOM 300 N ALA A 83 -4.126 3.560 6.465 1.00 0.00 N ATOM 301 CA ALA A 83 -3.734 4.317 5.282 1.00 0.00 C ATOM 302 C ALA A 83 -4.703 4.096 4.126 1.00 0.00 C ATOM 303 O ALA A 83 -5.533 3.188 4.159 1.00 0.00 O ATOM 304 CB ALA A 83 -2.321 3.942 4.864 1.00 0.00 C ATOM 0 H ALA A 83 -3.799 2.594 6.479 1.00 0.00 H new ATOM 0 HA ALA A 83 -3.763 5.376 5.540 1.00 0.00 H new ATOM 0 HB1 ALA A 83 -2.039 4.514 3.980 1.00 0.00 H new ATOM 0 HB2 ALA A 83 -1.630 4.166 5.676 1.00 0.00 H new ATOM 0 HB3 ALA A 83 -2.280 2.877 4.636 1.00 0.00 H new ATOM 310 N SER A 84 -4.583 4.936 3.104 1.00 0.00 N ATOM 311 CA SER A 84 -5.438 4.842 1.929 1.00 0.00 C ATOM 312 C SER A 84 -4.597 4.831 0.658 1.00 0.00 C ATOM 313 O SER A 84 -3.493 5.373 0.631 1.00 0.00 O ATOM 314 CB SER A 84 -6.412 6.023 1.885 1.00 0.00 C ATOM 315 OG SER A 84 -6.874 6.354 3.183 1.00 0.00 O ATOM 0 H SER A 84 -3.899 5.692 3.067 1.00 0.00 H new ATOM 0 HA SER A 84 -6.003 3.912 1.992 1.00 0.00 H new ATOM 0 HB2 SER A 84 -5.920 6.888 1.440 1.00 0.00 H new ATOM 0 HB3 SER A 84 -7.260 5.775 1.246 1.00 0.00 H new ATOM 0 HG SER A 84 -7.493 7.112 3.127 1.00 0.00 H new ATOM 321 N PHE A 85 -5.119 4.205 -0.391 1.00 0.00 N ATOM 322 CA PHE A 85 -4.414 4.148 -1.664 1.00 0.00 C ATOM 323 C PHE A 85 -4.576 5.467 -2.406 1.00 0.00 C ATOM 324 O PHE A 85 -5.652 5.778 -2.917 1.00 0.00 O ATOM 325 CB PHE A 85 -4.939 2.994 -2.517 1.00 0.00 C ATOM 326 CG PHE A 85 -4.280 2.882 -3.863 1.00 0.00 C ATOM 327 CD1 PHE A 85 -3.072 2.217 -4.007 1.00 0.00 C ATOM 328 CD2 PHE A 85 -4.878 3.428 -4.987 1.00 0.00 C ATOM 329 CE1 PHE A 85 -2.478 2.096 -5.249 1.00 0.00 C ATOM 330 CE2 PHE A 85 -4.285 3.315 -6.228 1.00 0.00 C ATOM 331 CZ PHE A 85 -3.086 2.646 -6.361 1.00 0.00 C ATOM 0 H PHE A 85 -6.023 3.733 -0.385 1.00 0.00 H new ATOM 0 HA PHE A 85 -3.355 3.977 -1.469 1.00 0.00 H new ATOM 0 HB2 PHE A 85 -4.795 2.060 -1.974 1.00 0.00 H new ATOM 0 HB3 PHE A 85 -6.013 3.119 -2.658 1.00 0.00 H new ATOM 0 HD1 PHE A 85 -2.590 1.789 -3.140 1.00 0.00 H new ATOM 0 HD2 PHE A 85 -5.820 3.948 -4.891 1.00 0.00 H new ATOM 0 HE1 PHE A 85 -1.539 1.572 -5.350 1.00 0.00 H new ATOM 0 HE2 PHE A 85 -4.760 3.750 -7.095 1.00 0.00 H new ATOM 0 HZ PHE A 85 -2.623 2.552 -7.332 1.00 0.00 H new ATOM 341 N SER A 86 -3.503 6.244 -2.449 1.00 0.00 N ATOM 342 CA SER A 86 -3.518 7.541 -3.110 1.00 0.00 C ATOM 343 C SER A 86 -2.571 7.551 -4.312 1.00 0.00 C ATOM 344 O SER A 86 -2.216 6.497 -4.835 1.00 0.00 O ATOM 345 CB SER A 86 -3.120 8.623 -2.102 1.00 0.00 C ATOM 346 OG SER A 86 -1.814 8.395 -1.602 1.00 0.00 O ATOM 0 H SER A 86 -2.606 5.997 -2.031 1.00 0.00 H new ATOM 0 HA SER A 86 -4.524 7.742 -3.480 1.00 0.00 H new ATOM 0 HB2 SER A 86 -3.165 9.603 -2.578 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.832 8.636 -1.277 1.00 0.00 H new ATOM 0 HG SER A 86 -1.581 9.099 -0.962 1.00 0.00 H new ATOM 352 N LYS A 87 -2.220 8.744 -4.782 1.00 0.00 N ATOM 353 CA LYS A 87 -1.305 8.889 -5.910 1.00 0.00 C ATOM 354 C LYS A 87 0.155 8.719 -5.478 1.00 0.00 C ATOM 355 O LYS A 87 0.944 8.069 -6.164 1.00 0.00 O ATOM 356 CB LYS A 87 -1.506 10.245 -6.594 1.00 0.00 C ATOM 357 CG LYS A 87 -1.563 11.425 -5.636 1.00 0.00 C ATOM 358 CD LYS A 87 -2.992 11.842 -5.331 1.00 0.00 C ATOM 359 CE LYS A 87 -3.044 12.782 -4.138 1.00 0.00 C ATOM 360 NZ LYS A 87 -1.988 13.828 -4.216 1.00 0.00 N ATOM 0 H LYS A 87 -2.556 9.627 -4.398 1.00 0.00 H new ATOM 0 HA LYS A 87 -1.534 8.097 -6.624 1.00 0.00 H new ATOM 0 HB2 LYS A 87 -0.693 10.406 -7.303 1.00 0.00 H new ATOM 0 HB3 LYS A 87 -2.430 10.215 -7.171 1.00 0.00 H new ATOM 0 HG2 LYS A 87 -1.056 11.163 -4.707 1.00 0.00 H new ATOM 0 HG3 LYS A 87 -1.023 12.268 -6.067 1.00 0.00 H new ATOM 0 HD2 LYS A 87 -3.425 12.332 -6.203 1.00 0.00 H new ATOM 0 HD3 LYS A 87 -3.597 10.958 -5.128 1.00 0.00 H new ATOM 0 HE2 LYS A 87 -4.024 13.257 -4.091 1.00 0.00 H new ATOM 0 HE3 LYS A 87 -2.923 12.210 -3.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 87 -2.212 14.597 -3.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 87 -1.068 13.412 -3.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 87 -1.945 14.206 -5.184 1.00 0.00 H new ATOM 374 N ARG A 88 0.503 9.307 -4.333 1.00 0.00 N ATOM 375 CA ARG A 88 1.863 9.241 -3.809 1.00 0.00 C ATOM 376 C ARG A 88 2.330 7.797 -3.728 1.00 0.00 C ATOM 377 O ARG A 88 3.484 7.484 -4.027 1.00 0.00 O ATOM 378 CB ARG A 88 1.911 9.916 -2.432 1.00 0.00 C ATOM 379 CG ARG A 88 3.160 9.612 -1.610 1.00 0.00 C ATOM 380 CD ARG A 88 2.882 8.604 -0.500 1.00 0.00 C ATOM 381 NE ARG A 88 1.584 8.822 0.140 1.00 0.00 N ATOM 382 CZ ARG A 88 1.376 9.659 1.154 1.00 0.00 C ATOM 383 NH1 ARG A 88 2.378 10.356 1.669 1.00 0.00 N ATOM 384 NH2 ARG A 88 0.154 9.798 1.654 1.00 0.00 N ATOM 0 H ARG A 88 -0.144 9.837 -3.749 1.00 0.00 H new ATOM 0 HA ARG A 88 2.538 9.770 -4.482 1.00 0.00 H new ATOM 0 HB2 ARG A 88 1.838 10.995 -2.570 1.00 0.00 H new ATOM 0 HB3 ARG A 88 1.035 9.608 -1.862 1.00 0.00 H new ATOM 0 HG2 ARG A 88 3.940 9.224 -2.265 1.00 0.00 H new ATOM 0 HG3 ARG A 88 3.541 10.536 -1.174 1.00 0.00 H new ATOM 0 HD2 ARG A 88 2.916 7.595 -0.912 1.00 0.00 H new ATOM 0 HD3 ARG A 88 3.670 8.668 0.251 1.00 0.00 H new ATOM 0 HE ARG A 88 0.785 8.297 -0.215 1.00 0.00 H new ATOM 0 HH11 ARG A 88 3.319 10.254 1.289 1.00 0.00 H new ATOM 0 HH12 ARG A 88 2.209 10.995 2.446 1.00 0.00 H new ATOM 0 HH21 ARG A 88 -0.621 9.264 1.261 1.00 0.00 H new ATOM 0 HH22 ARG A 88 -0.009 10.438 2.431 1.00 0.00 H new ATOM 398 N ILE A 89 1.421 6.919 -3.329 1.00 0.00 N ATOM 399 CA ILE A 89 1.725 5.503 -3.222 1.00 0.00 C ATOM 400 C ILE A 89 1.871 4.895 -4.612 1.00 0.00 C ATOM 401 O ILE A 89 2.738 4.055 -4.844 1.00 0.00 O ATOM 402 CB ILE A 89 0.636 4.760 -2.425 1.00 0.00 C ATOM 403 CG1 ILE A 89 0.551 5.338 -1.010 1.00 0.00 C ATOM 404 CG2 ILE A 89 0.921 3.265 -2.376 1.00 0.00 C ATOM 405 CD1 ILE A 89 -0.345 4.549 -0.080 1.00 0.00 C ATOM 0 H ILE A 89 0.465 7.165 -3.074 1.00 0.00 H new ATOM 0 HA ILE A 89 2.667 5.395 -2.684 1.00 0.00 H new ATOM 0 HB ILE A 89 -0.322 4.899 -2.927 1.00 0.00 H new ATOM 0 HG12 ILE A 89 1.553 5.380 -0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 89 0.186 6.363 -1.068 1.00 0.00 H new ATOM 0 HG21 ILE A 89 0.138 2.764 -1.808 1.00 0.00 H new ATOM 0 HG22 ILE A 89 0.946 2.866 -3.390 1.00 0.00 H new ATOM 0 HG23 ILE A 89 1.884 3.094 -1.895 1.00 0.00 H new ATOM 0 HD11 ILE A 89 -0.354 5.020 0.903 1.00 0.00 H new ATOM 0 HD12 ILE A 89 -1.358 4.528 -0.482 1.00 0.00 H new ATOM 0 HD13 ILE A 89 0.031 3.530 0.010 1.00 0.00 H new ATOM 417 N GLN A 90 1.022 5.333 -5.538 1.00 0.00 N ATOM 418 CA GLN A 90 1.075 4.846 -6.911 1.00 0.00 C ATOM 419 C GLN A 90 2.437 5.162 -7.517 1.00 0.00 C ATOM 420 O GLN A 90 3.105 4.288 -8.069 1.00 0.00 O ATOM 421 CB GLN A 90 -0.033 5.486 -7.751 1.00 0.00 C ATOM 422 CG GLN A 90 -0.005 5.072 -9.213 1.00 0.00 C ATOM 423 CD GLN A 90 -1.009 5.835 -10.055 1.00 0.00 C ATOM 424 OE1 GLN A 90 -0.707 6.905 -10.582 1.00 0.00 O ATOM 425 NE2 GLN A 90 -2.212 5.285 -10.188 1.00 0.00 N ATOM 0 H GLN A 90 0.291 6.023 -5.362 1.00 0.00 H new ATOM 0 HA GLN A 90 0.925 3.766 -6.906 1.00 0.00 H new ATOM 0 HB2 GLN A 90 -1.000 5.219 -7.325 1.00 0.00 H new ATOM 0 HB3 GLN A 90 0.055 6.571 -7.688 1.00 0.00 H new ATOM 0 HG2 GLN A 90 0.996 5.233 -9.613 1.00 0.00 H new ATOM 0 HG3 GLN A 90 -0.210 4.004 -9.288 1.00 0.00 H new ATOM 0 HE21 GLN A 90 -2.419 4.396 -9.733 1.00 0.00 H new ATOM 0 HE22 GLN A 90 -2.928 5.752 -10.745 1.00 0.00 H new ATOM 434 N LYS A 91 2.840 6.424 -7.404 1.00 0.00 N ATOM 435 CA LYS A 91 4.129 6.863 -7.918 1.00 0.00 C ATOM 436 C LYS A 91 5.248 6.072 -7.255 1.00 0.00 C ATOM 437 O LYS A 91 6.198 5.644 -7.912 1.00 0.00 O ATOM 438 CB LYS A 91 4.320 8.357 -7.654 1.00 0.00 C ATOM 439 CG LYS A 91 5.705 8.871 -8.010 1.00 0.00 C ATOM 440 CD LYS A 91 5.671 9.737 -9.257 1.00 0.00 C ATOM 441 CE LYS A 91 6.915 10.604 -9.363 1.00 0.00 C ATOM 442 NZ LYS A 91 7.222 11.292 -8.078 1.00 0.00 N ATOM 0 H LYS A 91 2.290 7.160 -6.960 1.00 0.00 H new ATOM 0 HA LYS A 91 4.158 6.689 -8.994 1.00 0.00 H new ATOM 0 HB2 LYS A 91 3.578 8.915 -8.225 1.00 0.00 H new ATOM 0 HB3 LYS A 91 4.128 8.558 -6.600 1.00 0.00 H new ATOM 0 HG2 LYS A 91 6.106 9.447 -7.176 1.00 0.00 H new ATOM 0 HG3 LYS A 91 6.378 8.028 -8.169 1.00 0.00 H new ATOM 0 HD2 LYS A 91 5.591 9.103 -10.140 1.00 0.00 H new ATOM 0 HD3 LYS A 91 4.784 10.371 -9.238 1.00 0.00 H new ATOM 0 HE2 LYS A 91 7.764 9.987 -9.656 1.00 0.00 H new ATOM 0 HE3 LYS A 91 6.774 11.347 -10.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 91 7.725 12.181 -8.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 91 6.336 11.498 -7.574 1.00 0.00 H new ATOM 0 HZ3 LYS A 91 7.820 10.677 -7.489 1.00 0.00 H new ATOM 456 N SER A 92 5.126 5.882 -5.946 1.00 0.00 N ATOM 457 CA SER A 92 6.117 5.132 -5.192 1.00 0.00 C ATOM 458 C SER A 92 6.283 3.743 -5.783 1.00 0.00 C ATOM 459 O SER A 92 7.400 3.277 -5.992 1.00 0.00 O ATOM 460 CB SER A 92 5.714 5.043 -3.719 1.00 0.00 C ATOM 461 OG SER A 92 6.627 4.249 -2.984 1.00 0.00 O ATOM 0 H SER A 92 4.350 6.238 -5.387 1.00 0.00 H new ATOM 0 HA SER A 92 7.072 5.654 -5.255 1.00 0.00 H new ATOM 0 HB2 SER A 92 5.672 6.044 -3.290 1.00 0.00 H new ATOM 0 HB3 SER A 92 4.713 4.619 -3.638 1.00 0.00 H new ATOM 0 HG SER A 92 6.585 4.495 -2.036 1.00 0.00 H new ATOM 467 N ILE A 93 5.163 3.087 -6.055 1.00 0.00 N ATOM 468 CA ILE A 93 5.189 1.759 -6.645 1.00 0.00 C ATOM 469 C ILE A 93 5.896 1.806 -7.997 1.00 0.00 C ATOM 470 O ILE A 93 6.764 0.983 -8.287 1.00 0.00 O ATOM 471 CB ILE A 93 3.761 1.197 -6.833 1.00 0.00 C ATOM 472 CG1 ILE A 93 3.066 1.042 -5.480 1.00 0.00 C ATOM 473 CG2 ILE A 93 3.797 -0.140 -7.563 1.00 0.00 C ATOM 474 CD1 ILE A 93 1.579 0.785 -5.593 1.00 0.00 C ATOM 0 H ILE A 93 4.228 3.453 -5.876 1.00 0.00 H new ATOM 0 HA ILE A 93 5.730 1.102 -5.965 1.00 0.00 H new ATOM 0 HB ILE A 93 3.195 1.904 -7.439 1.00 0.00 H new ATOM 0 HG12 ILE A 93 3.529 0.220 -4.935 1.00 0.00 H new ATOM 0 HG13 ILE A 93 3.227 1.945 -4.892 1.00 0.00 H new ATOM 0 HG21 ILE A 93 2.781 -0.516 -7.684 1.00 0.00 H new ATOM 0 HG22 ILE A 93 4.254 -0.007 -8.544 1.00 0.00 H new ATOM 0 HG23 ILE A 93 4.382 -0.855 -6.984 1.00 0.00 H new ATOM 0 HD11 ILE A 93 1.150 0.685 -4.596 1.00 0.00 H new ATOM 0 HD12 ILE A 93 1.104 1.618 -6.111 1.00 0.00 H new ATOM 0 HD13 ILE A 93 1.410 -0.134 -6.154 1.00 0.00 H new ATOM 486 N SER A 94 5.517 2.784 -8.815 1.00 0.00 N ATOM 487 CA SER A 94 6.099 2.950 -10.141 1.00 0.00 C ATOM 488 C SER A 94 7.607 3.164 -10.063 1.00 0.00 C ATOM 489 O SER A 94 8.336 2.812 -10.988 1.00 0.00 O ATOM 490 CB SER A 94 5.443 4.123 -10.869 1.00 0.00 C ATOM 491 OG SER A 94 4.098 3.827 -11.200 1.00 0.00 O ATOM 0 H SER A 94 4.806 3.476 -8.580 1.00 0.00 H new ATOM 0 HA SER A 94 5.914 2.033 -10.701 1.00 0.00 H new ATOM 0 HB2 SER A 94 5.479 5.012 -10.240 1.00 0.00 H new ATOM 0 HB3 SER A 94 6.003 4.352 -11.776 1.00 0.00 H new ATOM 0 HG SER A 94 3.699 4.593 -11.663 1.00 0.00 H new ATOM 497 N GLN A 95 8.072 3.753 -8.967 1.00 0.00 N ATOM 498 CA GLN A 95 9.499 3.989 -8.791 1.00 0.00 C ATOM 499 C GLN A 95 10.183 2.702 -8.348 1.00 0.00 C ATOM 500 O GLN A 95 11.291 2.388 -8.786 1.00 0.00 O ATOM 501 CB GLN A 95 9.749 5.103 -7.773 1.00 0.00 C ATOM 502 CG GLN A 95 10.923 5.996 -8.142 1.00 0.00 C ATOM 503 CD GLN A 95 10.571 7.000 -9.224 1.00 0.00 C ATOM 504 OE1 GLN A 95 9.584 6.838 -9.941 1.00 0.00 O ATOM 505 NE2 GLN A 95 11.390 8.037 -9.359 1.00 0.00 N ATOM 0 H GLN A 95 7.488 4.073 -8.194 1.00 0.00 H new ATOM 0 HA GLN A 95 9.918 4.307 -9.746 1.00 0.00 H new ATOM 0 HB2 GLN A 95 8.850 5.713 -7.683 1.00 0.00 H new ATOM 0 HB3 GLN A 95 9.932 4.659 -6.795 1.00 0.00 H new ATOM 0 HG2 GLN A 95 11.264 6.528 -7.254 1.00 0.00 H new ATOM 0 HG3 GLN A 95 11.754 5.377 -8.481 1.00 0.00 H new ATOM 0 HE21 GLN A 95 12.197 8.133 -8.743 1.00 0.00 H new ATOM 0 HE22 GLN A 95 11.212 8.737 -10.079 1.00 0.00 H new ATOM 514 N LYS A 96 9.510 1.960 -7.473 1.00 0.00 N ATOM 515 CA LYS A 96 10.032 0.693 -6.982 1.00 0.00 C ATOM 516 C LYS A 96 9.992 -0.349 -8.092 1.00 0.00 C ATOM 517 O LYS A 96 10.900 -1.169 -8.227 1.00 0.00 O ATOM 518 CB LYS A 96 9.196 0.192 -5.800 1.00 0.00 C ATOM 519 CG LYS A 96 9.083 1.176 -4.655 1.00 0.00 C ATOM 520 CD LYS A 96 7.844 0.901 -3.815 1.00 0.00 C ATOM 521 CE LYS A 96 8.200 0.429 -2.414 1.00 0.00 C ATOM 522 NZ LYS A 96 9.169 -0.700 -2.434 1.00 0.00 N ATOM 0 H LYS A 96 8.600 2.217 -7.090 1.00 0.00 H new ATOM 0 HA LYS A 96 11.061 0.849 -6.656 1.00 0.00 H new ATOM 0 HB2 LYS A 96 8.194 -0.050 -6.155 1.00 0.00 H new ATOM 0 HB3 LYS A 96 9.634 -0.733 -5.426 1.00 0.00 H new ATOM 0 HG2 LYS A 96 9.972 1.113 -4.028 1.00 0.00 H new ATOM 0 HG3 LYS A 96 9.042 2.192 -5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 96 7.241 1.807 -3.750 1.00 0.00 H new ATOM 0 HD3 LYS A 96 7.232 0.145 -4.308 1.00 0.00 H new ATOM 0 HE2 LYS A 96 8.623 1.259 -1.849 1.00 0.00 H new ATOM 0 HE3 LYS A 96 7.293 0.119 -1.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 96 9.036 -1.287 -1.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 96 9.010 -1.279 -3.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 96 10.139 -0.325 -2.447 1.00 0.00 H new ATOM 536 N LYS A 97 8.927 -0.298 -8.889 1.00 0.00 N ATOM 537 CA LYS A 97 8.738 -1.246 -9.979 1.00 0.00 C ATOM 538 C LYS A 97 8.650 -2.659 -9.422 1.00 0.00 C ATOM 539 O LYS A 97 9.588 -3.446 -9.533 1.00 0.00 O ATOM 540 CB LYS A 97 9.872 -1.137 -10.998 1.00 0.00 C ATOM 541 CG LYS A 97 9.850 0.164 -11.782 1.00 0.00 C ATOM 542 CD LYS A 97 9.191 -0.007 -13.142 1.00 0.00 C ATOM 543 CE LYS A 97 10.221 -0.282 -14.227 1.00 0.00 C ATOM 544 NZ LYS A 97 11.180 0.847 -14.383 1.00 0.00 N ATOM 0 H LYS A 97 8.182 0.392 -8.798 1.00 0.00 H new ATOM 0 HA LYS A 97 7.806 -1.009 -10.492 1.00 0.00 H new ATOM 0 HB2 LYS A 97 10.827 -1.225 -10.480 1.00 0.00 H new ATOM 0 HB3 LYS A 97 9.808 -1.974 -11.694 1.00 0.00 H new ATOM 0 HG2 LYS A 97 9.315 0.923 -11.212 1.00 0.00 H new ATOM 0 HG3 LYS A 97 10.870 0.525 -11.915 1.00 0.00 H new ATOM 0 HD2 LYS A 97 8.476 -0.828 -13.101 1.00 0.00 H new ATOM 0 HD3 LYS A 97 8.629 0.893 -13.391 1.00 0.00 H new ATOM 0 HE2 LYS A 97 10.769 -1.193 -13.985 1.00 0.00 H new ATOM 0 HE3 LYS A 97 9.712 -0.459 -15.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 97 11.520 0.880 -15.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 97 10.703 1.742 -14.151 1.00 0.00 H new ATOM 0 HZ3 LYS A 97 11.987 0.708 -13.742 1.00 0.00 H new ATOM 558 N VAL A 98 7.512 -2.960 -8.807 1.00 0.00 N ATOM 559 CA VAL A 98 7.282 -4.267 -8.210 1.00 0.00 C ATOM 560 C VAL A 98 5.998 -4.893 -8.742 1.00 0.00 C ATOM 561 O VAL A 98 5.267 -4.269 -9.512 1.00 0.00 O ATOM 562 CB VAL A 98 7.195 -4.161 -6.676 1.00 0.00 C ATOM 563 CG1 VAL A 98 8.562 -3.851 -6.085 1.00 0.00 C ATOM 564 CG2 VAL A 98 6.184 -3.098 -6.274 1.00 0.00 C ATOM 0 H VAL A 98 6.731 -2.311 -8.709 1.00 0.00 H new ATOM 0 HA VAL A 98 8.126 -4.901 -8.480 1.00 0.00 H new ATOM 0 HB VAL A 98 6.861 -5.120 -6.281 1.00 0.00 H new ATOM 0 HG11 VAL A 98 8.482 -3.780 -5.000 1.00 0.00 H new ATOM 0 HG12 VAL A 98 9.260 -4.647 -6.346 1.00 0.00 H new ATOM 0 HG13 VAL A 98 8.925 -2.904 -6.485 1.00 0.00 H new ATOM 0 HG21 VAL A 98 6.134 -3.036 -5.187 1.00 0.00 H new ATOM 0 HG22 VAL A 98 6.490 -2.133 -6.679 1.00 0.00 H new ATOM 0 HG23 VAL A 98 5.202 -3.362 -6.667 1.00 0.00 H new ATOM 574 N LYS A 99 5.719 -6.123 -8.321 1.00 0.00 N ATOM 575 CA LYS A 99 4.519 -6.826 -8.766 1.00 0.00 C ATOM 576 C LYS A 99 3.317 -6.481 -7.890 1.00 0.00 C ATOM 577 O LYS A 99 2.573 -7.366 -7.467 1.00 0.00 O ATOM 578 CB LYS A 99 4.747 -8.338 -8.757 1.00 0.00 C ATOM 579 CG LYS A 99 5.965 -8.779 -9.550 1.00 0.00 C ATOM 580 CD LYS A 99 5.843 -10.227 -9.997 1.00 0.00 C ATOM 581 CE LYS A 99 7.205 -10.888 -10.121 1.00 0.00 C ATOM 582 NZ LYS A 99 8.154 -10.058 -10.913 1.00 0.00 N ATOM 0 H LYS A 99 6.305 -6.652 -7.675 1.00 0.00 H new ATOM 0 HA LYS A 99 4.307 -6.502 -9.785 1.00 0.00 H new ATOM 0 HB2 LYS A 99 4.856 -8.674 -7.726 1.00 0.00 H new ATOM 0 HB3 LYS A 99 3.863 -8.832 -9.161 1.00 0.00 H new ATOM 0 HG2 LYS A 99 6.085 -8.136 -10.422 1.00 0.00 H new ATOM 0 HG3 LYS A 99 6.861 -8.659 -8.940 1.00 0.00 H new ATOM 0 HD2 LYS A 99 5.233 -10.779 -9.282 1.00 0.00 H new ATOM 0 HD3 LYS A 99 5.328 -10.271 -10.956 1.00 0.00 H new ATOM 0 HE2 LYS A 99 7.617 -11.061 -9.127 1.00 0.00 H new ATOM 0 HE3 LYS A 99 7.094 -11.864 -10.594 1.00 0.00 H new ATOM 0 HZ1 LYS A 99 9.003 -10.617 -11.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 99 7.697 -9.758 -11.798 1.00 0.00 H new ATOM 0 HZ3 LYS A 99 8.425 -9.219 -10.361 1.00 0.00 H new ATOM 596 N ILE A 100 3.128 -5.194 -7.626 1.00 0.00 N ATOM 597 CA ILE A 100 2.011 -4.737 -6.816 1.00 0.00 C ATOM 598 C ILE A 100 1.029 -3.950 -7.674 1.00 0.00 C ATOM 599 O ILE A 100 1.409 -2.991 -8.347 1.00 0.00 O ATOM 600 CB ILE A 100 2.481 -3.852 -5.644 1.00 0.00 C ATOM 601 CG1 ILE A 100 3.469 -4.619 -4.762 1.00 0.00 C ATOM 602 CG2 ILE A 100 1.288 -3.379 -4.824 1.00 0.00 C ATOM 603 CD1 ILE A 100 4.025 -3.796 -3.620 1.00 0.00 C ATOM 0 H ILE A 100 3.737 -4.448 -7.963 1.00 0.00 H new ATOM 0 HA ILE A 100 1.523 -5.621 -6.405 1.00 0.00 H new ATOM 0 HB ILE A 100 2.988 -2.977 -6.050 1.00 0.00 H new ATOM 0 HG12 ILE A 100 2.973 -5.500 -4.356 1.00 0.00 H new ATOM 0 HG13 ILE A 100 4.295 -4.974 -5.379 1.00 0.00 H new ATOM 0 HG21 ILE A 100 1.637 -2.756 -4.001 1.00 0.00 H new ATOM 0 HG22 ILE A 100 0.617 -2.800 -5.459 1.00 0.00 H new ATOM 0 HG23 ILE A 100 0.755 -4.242 -4.425 1.00 0.00 H new ATOM 0 HD11 ILE A 100 4.718 -4.403 -3.037 1.00 0.00 H new ATOM 0 HD12 ILE A 100 4.550 -2.928 -4.019 1.00 0.00 H new ATOM 0 HD13 ILE A 100 3.208 -3.463 -2.980 1.00 0.00 H new ATOM 615 N GLU A 101 -0.229 -4.367 -7.661 1.00 0.00 N ATOM 616 CA GLU A 101 -1.257 -3.696 -8.444 1.00 0.00 C ATOM 617 C GLU A 101 -2.543 -3.576 -7.639 1.00 0.00 C ATOM 618 O GLU A 101 -2.701 -4.226 -6.606 1.00 0.00 O ATOM 619 CB GLU A 101 -1.514 -4.465 -9.755 1.00 0.00 C ATOM 620 CG GLU A 101 -2.531 -5.602 -9.636 1.00 0.00 C ATOM 621 CD GLU A 101 -2.040 -6.906 -10.222 1.00 0.00 C ATOM 622 OE1 GLU A 101 -0.823 -7.028 -10.468 1.00 0.00 O ATOM 623 OE2 GLU A 101 -2.874 -7.812 -10.426 1.00 0.00 O ATOM 0 H GLU A 101 -0.562 -5.164 -7.119 1.00 0.00 H new ATOM 0 HA GLU A 101 -0.909 -2.693 -8.690 1.00 0.00 H new ATOM 0 HB2 GLU A 101 -1.862 -3.762 -10.512 1.00 0.00 H new ATOM 0 HB3 GLU A 101 -0.569 -4.876 -10.112 1.00 0.00 H new ATOM 0 HG2 GLU A 101 -2.775 -5.753 -8.585 1.00 0.00 H new ATOM 0 HG3 GLU A 101 -3.453 -5.310 -10.139 1.00 0.00 H new ATOM 630 N LEU A 102 -3.466 -2.761 -8.121 1.00 0.00 N ATOM 631 CA LEU A 102 -4.735 -2.598 -7.440 1.00 0.00 C ATOM 632 C LEU A 102 -5.835 -3.375 -8.145 1.00 0.00 C ATOM 633 O LEU A 102 -5.933 -3.367 -9.372 1.00 0.00 O ATOM 634 CB LEU A 102 -5.142 -1.131 -7.343 1.00 0.00 C ATOM 635 CG LEU A 102 -6.533 -0.931 -6.746 1.00 0.00 C ATOM 636 CD1 LEU A 102 -6.587 -1.446 -5.321 1.00 0.00 C ATOM 637 CD2 LEU A 102 -6.945 0.515 -6.777 1.00 0.00 C ATOM 0 H LEU A 102 -3.361 -2.208 -8.972 1.00 0.00 H new ATOM 0 HA LEU A 102 -4.602 -2.990 -6.432 1.00 0.00 H new ATOM 0 HB2 LEU A 102 -4.412 -0.598 -6.734 1.00 0.00 H new ATOM 0 HB3 LEU A 102 -5.113 -0.686 -8.338 1.00 0.00 H new ATOM 0 HG LEU A 102 -7.231 -1.501 -7.359 1.00 0.00 H new ATOM 0 HD11 LEU A 102 -7.587 -1.293 -4.916 1.00 0.00 H new ATOM 0 HD12 LEU A 102 -6.350 -2.510 -5.309 1.00 0.00 H new ATOM 0 HD13 LEU A 102 -5.863 -0.906 -4.711 1.00 0.00 H new ATOM 0 HD21 LEU A 102 -7.940 0.619 -6.344 1.00 0.00 H new ATOM 0 HD22 LEU A 102 -6.235 1.108 -6.201 1.00 0.00 H new ATOM 0 HD23 LEU A 102 -6.959 0.867 -7.808 1.00 0.00 H new ATOM 649 N ASP A 103 -6.666 -4.033 -7.355 1.00 0.00 N ATOM 650 CA ASP A 103 -7.781 -4.795 -7.886 1.00 0.00 C ATOM 651 C ASP A 103 -9.021 -3.914 -7.863 1.00 0.00 C ATOM 652 O ASP A 103 -9.453 -3.468 -6.800 1.00 0.00 O ATOM 653 CB ASP A 103 -8.012 -6.061 -7.063 1.00 0.00 C ATOM 654 CG ASP A 103 -8.827 -7.102 -7.811 1.00 0.00 C ATOM 655 OD1 ASP A 103 -8.616 -7.256 -9.033 1.00 0.00 O ATOM 656 OD2 ASP A 103 -9.668 -7.769 -7.173 1.00 0.00 O ATOM 0 H ASP A 103 -6.588 -4.054 -6.338 1.00 0.00 H new ATOM 0 HA ASP A 103 -7.561 -5.101 -8.909 1.00 0.00 H new ATOM 0 HB2 ASP A 103 -7.049 -6.490 -6.784 1.00 0.00 H new ATOM 0 HB3 ASP A 103 -8.525 -5.800 -6.137 1.00 0.00 H new ATOM 661 N LYS A 104 -9.578 -3.651 -9.034 1.00 0.00 N ATOM 662 CA LYS A 104 -10.751 -2.793 -9.147 1.00 0.00 C ATOM 663 C LYS A 104 -11.987 -3.425 -8.509 1.00 0.00 C ATOM 664 O LYS A 104 -12.935 -2.725 -8.156 1.00 0.00 O ATOM 665 CB LYS A 104 -11.027 -2.488 -10.615 1.00 0.00 C ATOM 666 CG LYS A 104 -9.824 -1.935 -11.359 1.00 0.00 C ATOM 667 CD LYS A 104 -9.785 -0.417 -11.313 1.00 0.00 C ATOM 668 CE LYS A 104 -9.047 0.153 -12.512 1.00 0.00 C ATOM 669 NZ LYS A 104 -9.496 -0.472 -13.788 1.00 0.00 N ATOM 0 H LYS A 104 -9.238 -4.019 -9.922 1.00 0.00 H new ATOM 0 HA LYS A 104 -10.538 -1.870 -8.609 1.00 0.00 H new ATOM 0 HB2 LYS A 104 -11.362 -3.400 -11.110 1.00 0.00 H new ATOM 0 HB3 LYS A 104 -11.845 -1.771 -10.681 1.00 0.00 H new ATOM 0 HG2 LYS A 104 -8.910 -2.336 -10.922 1.00 0.00 H new ATOM 0 HG3 LYS A 104 -9.853 -2.267 -12.397 1.00 0.00 H new ATOM 0 HD2 LYS A 104 -10.802 -0.026 -11.290 1.00 0.00 H new ATOM 0 HD3 LYS A 104 -9.297 -0.091 -10.394 1.00 0.00 H new ATOM 0 HE2 LYS A 104 -9.208 1.230 -12.559 1.00 0.00 H new ATOM 0 HE3 LYS A 104 -7.976 -0.005 -12.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 104 -9.366 0.202 -14.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 104 -8.934 -1.327 -13.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 104 -10.501 -0.728 -13.714 1.00 0.00 H new ATOM 683 N SER A 105 -11.977 -4.745 -8.363 1.00 0.00 N ATOM 684 CA SER A 105 -13.111 -5.452 -7.776 1.00 0.00 C ATOM 685 C SER A 105 -13.427 -4.925 -6.379 1.00 0.00 C ATOM 686 O SER A 105 -14.590 -4.848 -5.983 1.00 0.00 O ATOM 687 CB SER A 105 -12.827 -6.953 -7.704 1.00 0.00 C ATOM 688 OG SER A 105 -11.963 -7.256 -6.623 1.00 0.00 O ATOM 0 H SER A 105 -11.201 -5.345 -8.641 1.00 0.00 H new ATOM 0 HA SER A 105 -13.975 -5.278 -8.417 1.00 0.00 H new ATOM 0 HB2 SER A 105 -13.764 -7.499 -7.589 1.00 0.00 H new ATOM 0 HB3 SER A 105 -12.376 -7.286 -8.639 1.00 0.00 H new ATOM 0 HG SER A 105 -11.206 -7.787 -6.948 1.00 0.00 H new ATOM 694 N ALA A 106 -12.384 -4.561 -5.640 1.00 0.00 N ATOM 695 CA ALA A 106 -12.540 -4.055 -4.280 1.00 0.00 C ATOM 696 C ALA A 106 -13.424 -2.813 -4.232 1.00 0.00 C ATOM 697 O ALA A 106 -13.838 -2.286 -5.265 1.00 0.00 O ATOM 698 CB ALA A 106 -11.180 -3.755 -3.673 1.00 0.00 C ATOM 0 H ALA A 106 -11.417 -4.607 -5.962 1.00 0.00 H new ATOM 0 HA ALA A 106 -13.033 -4.831 -3.695 1.00 0.00 H new ATOM 0 HB1 ALA A 106 -11.310 -3.378 -2.658 1.00 0.00 H new ATOM 0 HB2 ALA A 106 -10.584 -4.667 -3.648 1.00 0.00 H new ATOM 0 HB3 ALA A 106 -10.670 -3.004 -4.276 1.00 0.00 H new ATOM 704 N ARG A 107 -13.702 -2.350 -3.016 1.00 0.00 N ATOM 705 CA ARG A 107 -14.538 -1.175 -2.808 1.00 0.00 C ATOM 706 C ARG A 107 -13.794 -0.112 -2.004 1.00 0.00 C ATOM 707 O ARG A 107 -13.610 1.016 -2.460 1.00 0.00 O ATOM 708 CB ARG A 107 -15.819 -1.568 -2.069 1.00 0.00 C ATOM 709 CG ARG A 107 -17.093 -1.090 -2.747 1.00 0.00 C ATOM 710 CD ARG A 107 -18.268 -1.099 -1.782 1.00 0.00 C ATOM 711 NE ARG A 107 -18.134 -0.064 -0.755 1.00 0.00 N ATOM 712 CZ ARG A 107 -18.824 1.081 -0.729 1.00 0.00 C ATOM 713 NH1 ARG A 107 -19.703 1.380 -1.681 1.00 0.00 N ATOM 714 NH2 ARG A 107 -18.624 1.942 0.259 1.00 0.00 N ATOM 0 H ARG A 107 -13.357 -2.775 -2.156 1.00 0.00 H new ATOM 0 HA ARG A 107 -14.790 -0.762 -3.785 1.00 0.00 H new ATOM 0 HB2 ARG A 107 -15.854 -2.653 -1.975 1.00 0.00 H new ATOM 0 HB3 ARG A 107 -15.783 -1.162 -1.058 1.00 0.00 H new ATOM 0 HG2 ARG A 107 -16.945 -0.082 -3.134 1.00 0.00 H new ATOM 0 HG3 ARG A 107 -17.316 -1.730 -3.601 1.00 0.00 H new ATOM 0 HD2 ARG A 107 -19.194 -0.945 -2.335 1.00 0.00 H new ATOM 0 HD3 ARG A 107 -18.340 -2.077 -1.306 1.00 0.00 H new ATOM 0 HE ARG A 107 -17.464 -0.229 -0.003 1.00 0.00 H new ATOM 0 HH11 ARG A 107 -19.862 0.730 -2.451 1.00 0.00 H new ATOM 0 HH12 ARG A 107 -20.218 2.259 -1.641 1.00 0.00 H new ATOM 0 HH21 ARG A 107 -17.948 1.729 0.992 1.00 0.00 H new ATOM 0 HH22 ARG A 107 -19.146 2.818 0.286 1.00 0.00 H new ATOM 728 N HIS A 108 -13.366 -0.488 -0.803 1.00 0.00 N ATOM 729 CA HIS A 108 -12.656 0.426 0.084 1.00 0.00 C ATOM 730 C HIS A 108 -11.208 0.628 -0.351 1.00 0.00 C ATOM 731 O HIS A 108 -10.585 -0.268 -0.920 1.00 0.00 O ATOM 732 CB HIS A 108 -12.693 -0.102 1.519 1.00 0.00 C ATOM 733 CG HIS A 108 -12.193 -1.509 1.653 1.00 0.00 C ATOM 734 ND1 HIS A 108 -10.859 -1.824 1.809 1.00 0.00 N ATOM 735 CD2 HIS A 108 -12.858 -2.690 1.662 1.00 0.00 C ATOM 736 CE1 HIS A 108 -10.725 -3.134 1.907 1.00 0.00 C ATOM 737 NE2 HIS A 108 -11.922 -3.682 1.821 1.00 0.00 N ATOM 0 H HIS A 108 -13.500 -1.424 -0.421 1.00 0.00 H new ATOM 0 HA HIS A 108 -13.160 1.391 0.033 1.00 0.00 H new ATOM 0 HB2 HIS A 108 -12.092 0.550 2.153 1.00 0.00 H new ATOM 0 HB3 HIS A 108 -13.717 -0.052 1.890 1.00 0.00 H new ATOM 0 HD2 HIS A 108 -13.925 -2.826 1.563 1.00 0.00 H new ATOM 0 HE1 HIS A 108 -9.794 -3.666 2.036 1.00 0.00 H new ATOM 0 HE2 HIS A 108 -12.120 -4.682 1.865 1.00 0.00 H new ATOM 746 N LEU A 109 -10.683 1.819 -0.078 1.00 0.00 N ATOM 747 CA LEU A 109 -9.305 2.146 -0.418 1.00 0.00 C ATOM 748 C LEU A 109 -8.453 2.223 0.844 1.00 0.00 C ATOM 749 O LEU A 109 -7.931 3.281 1.194 1.00 0.00 O ATOM 750 CB LEU A 109 -9.233 3.470 -1.181 1.00 0.00 C ATOM 751 CG LEU A 109 -9.843 3.441 -2.584 1.00 0.00 C ATOM 752 CD1 LEU A 109 -9.701 4.800 -3.254 1.00 0.00 C ATOM 753 CD2 LEU A 109 -9.188 2.359 -3.428 1.00 0.00 C ATOM 0 H LEU A 109 -11.194 2.574 0.379 1.00 0.00 H new ATOM 0 HA LEU A 109 -8.916 1.356 -1.061 1.00 0.00 H new ATOM 0 HB2 LEU A 109 -9.740 4.237 -0.596 1.00 0.00 H new ATOM 0 HB3 LEU A 109 -8.188 3.769 -1.261 1.00 0.00 H new ATOM 0 HG LEU A 109 -10.905 3.210 -2.494 1.00 0.00 H new ATOM 0 HD11 LEU A 109 -10.140 4.762 -4.251 1.00 0.00 H new ATOM 0 HD12 LEU A 109 -10.216 5.554 -2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 109 -8.645 5.059 -3.332 1.00 0.00 H new ATOM 0 HD21 LEU A 109 -9.634 2.353 -4.422 1.00 0.00 H new ATOM 0 HD22 LEU A 109 -8.120 2.559 -3.511 1.00 0.00 H new ATOM 0 HD23 LEU A 109 -9.340 1.388 -2.956 1.00 0.00 H new ATOM 765 N TYR A 110 -8.337 1.093 1.531 1.00 0.00 N ATOM 766 CA TYR A 110 -7.548 1.011 2.753 1.00 0.00 C ATOM 767 C TYR A 110 -6.526 -0.112 2.651 1.00 0.00 C ATOM 768 O TYR A 110 -6.877 -1.262 2.386 1.00 0.00 O ATOM 769 CB TYR A 110 -8.453 0.779 3.965 1.00 0.00 C ATOM 770 CG TYR A 110 -9.117 2.039 4.479 1.00 0.00 C ATOM 771 CD1 TYR A 110 -10.195 2.603 3.811 1.00 0.00 C ATOM 772 CD2 TYR A 110 -8.663 2.659 5.637 1.00 0.00 C ATOM 773 CE1 TYR A 110 -10.803 3.751 4.281 1.00 0.00 C ATOM 774 CE2 TYR A 110 -9.267 3.808 6.113 1.00 0.00 C ATOM 775 CZ TYR A 110 -10.337 4.350 5.432 1.00 0.00 C ATOM 776 OH TYR A 110 -10.941 5.493 5.902 1.00 0.00 O ATOM 0 H TYR A 110 -8.782 0.216 1.260 1.00 0.00 H new ATOM 0 HA TYR A 110 -7.024 1.958 2.882 1.00 0.00 H new ATOM 0 HB2 TYR A 110 -9.224 0.056 3.699 1.00 0.00 H new ATOM 0 HB3 TYR A 110 -7.864 0.336 4.768 1.00 0.00 H new ATOM 0 HD1 TYR A 110 -10.564 2.137 2.909 1.00 0.00 H new ATOM 0 HD2 TYR A 110 -7.826 2.237 6.173 1.00 0.00 H new ATOM 0 HE1 TYR A 110 -11.640 4.178 3.749 1.00 0.00 H new ATOM 0 HE2 TYR A 110 -8.903 4.279 7.014 1.00 0.00 H new ATOM 0 HH TYR A 110 -10.492 5.786 6.722 1.00 0.00 H new ATOM 786 N ILE A 111 -5.260 0.226 2.856 1.00 0.00 N ATOM 787 CA ILE A 111 -4.190 -0.756 2.786 1.00 0.00 C ATOM 788 C ILE A 111 -3.656 -1.084 4.174 1.00 0.00 C ATOM 789 O ILE A 111 -3.813 -0.302 5.112 1.00 0.00 O ATOM 790 CB ILE A 111 -3.029 -0.263 1.903 1.00 0.00 C ATOM 791 CG1 ILE A 111 -2.539 1.105 2.382 1.00 0.00 C ATOM 792 CG2 ILE A 111 -3.461 -0.200 0.445 1.00 0.00 C ATOM 793 CD1 ILE A 111 -1.392 1.658 1.564 1.00 0.00 C ATOM 0 H ILE A 111 -4.950 1.174 3.072 1.00 0.00 H new ATOM 0 HA ILE A 111 -4.615 -1.656 2.341 1.00 0.00 H new ATOM 0 HB ILE A 111 -2.204 -0.970 1.985 1.00 0.00 H new ATOM 0 HG12 ILE A 111 -3.369 1.810 2.351 1.00 0.00 H new ATOM 0 HG13 ILE A 111 -2.227 1.026 3.423 1.00 0.00 H new ATOM 0 HG21 ILE A 111 -2.629 0.150 -0.166 1.00 0.00 H new ATOM 0 HG22 ILE A 111 -3.763 -1.193 0.112 1.00 0.00 H new ATOM 0 HG23 ILE A 111 -4.300 0.488 0.344 1.00 0.00 H new ATOM 0 HD11 ILE A 111 -1.097 2.629 1.961 1.00 0.00 H new ATOM 0 HD12 ILE A 111 -0.545 0.973 1.615 1.00 0.00 H new ATOM 0 HD13 ILE A 111 -1.706 1.770 0.526 1.00 0.00 H new ATOM 805 N CYS A 112 -3.029 -2.247 4.297 1.00 0.00 N ATOM 806 CA CYS A 112 -2.466 -2.676 5.569 1.00 0.00 C ATOM 807 C CYS A 112 -1.257 -1.825 5.937 1.00 0.00 C ATOM 808 O CYS A 112 -0.633 -1.209 5.073 1.00 0.00 O ATOM 809 CB CYS A 112 -2.069 -4.152 5.501 1.00 0.00 C ATOM 810 SG CYS A 112 -1.009 -4.567 4.097 1.00 0.00 S ATOM 0 H CYS A 112 -2.898 -2.909 3.532 1.00 0.00 H new ATOM 0 HA CYS A 112 -3.225 -2.549 6.340 1.00 0.00 H new ATOM 0 HB2 CYS A 112 -1.554 -4.422 6.423 1.00 0.00 H new ATOM 0 HB3 CYS A 112 -2.973 -4.759 5.452 1.00 0.00 H new ATOM 0 HG CYS A 112 -1.738 -4.713 3.031 1.00 0.00 H new ATOM 815 N ASP A 113 -0.937 -1.785 7.225 1.00 0.00 N ATOM 816 CA ASP A 113 0.203 -1.014 7.704 1.00 0.00 C ATOM 817 C ASP A 113 1.496 -1.547 7.092 1.00 0.00 C ATOM 818 O ASP A 113 2.465 -0.808 6.912 1.00 0.00 O ATOM 819 CB ASP A 113 0.276 -1.077 9.231 1.00 0.00 C ATOM 820 CG ASP A 113 1.142 0.019 9.818 1.00 0.00 C ATOM 821 OD1 ASP A 113 2.005 0.551 9.088 1.00 0.00 O ATOM 822 OD2 ASP A 113 0.957 0.346 11.010 1.00 0.00 O ATOM 0 H ASP A 113 -1.451 -2.277 7.956 1.00 0.00 H new ATOM 0 HA ASP A 113 0.076 0.025 7.401 1.00 0.00 H new ATOM 0 HB2 ASP A 113 -0.730 -1.000 9.643 1.00 0.00 H new ATOM 0 HB3 ASP A 113 0.670 -2.047 9.533 1.00 0.00 H new ATOM 827 N TYR A 114 1.491 -2.836 6.772 1.00 0.00 N ATOM 828 CA TYR A 114 2.649 -3.496 6.180 1.00 0.00 C ATOM 829 C TYR A 114 3.067 -2.818 4.878 1.00 0.00 C ATOM 830 O TYR A 114 4.178 -2.300 4.763 1.00 0.00 O ATOM 831 CB TYR A 114 2.319 -4.965 5.915 1.00 0.00 C ATOM 832 CG TYR A 114 3.522 -5.830 5.614 1.00 0.00 C ATOM 833 CD1 TYR A 114 4.043 -5.909 4.328 1.00 0.00 C ATOM 834 CD2 TYR A 114 4.131 -6.576 6.615 1.00 0.00 C ATOM 835 CE1 TYR A 114 5.137 -6.705 4.050 1.00 0.00 C ATOM 836 CE2 TYR A 114 5.225 -7.376 6.344 1.00 0.00 C ATOM 837 CZ TYR A 114 5.724 -7.436 5.061 1.00 0.00 C ATOM 838 OH TYR A 114 6.812 -8.234 4.787 1.00 0.00 O ATOM 0 H TYR A 114 0.689 -3.450 6.914 1.00 0.00 H new ATOM 0 HA TYR A 114 3.481 -3.424 6.881 1.00 0.00 H new ATOM 0 HB2 TYR A 114 1.803 -5.372 6.785 1.00 0.00 H new ATOM 0 HB3 TYR A 114 1.625 -5.024 5.076 1.00 0.00 H new ATOM 0 HD1 TYR A 114 3.585 -5.339 3.533 1.00 0.00 H new ATOM 0 HD2 TYR A 114 3.743 -6.530 7.622 1.00 0.00 H new ATOM 0 HE1 TYR A 114 5.531 -6.755 3.046 1.00 0.00 H new ATOM 0 HE2 TYR A 114 5.686 -7.951 7.133 1.00 0.00 H new ATOM 0 HH TYR A 114 7.106 -8.680 5.609 1.00 0.00 H new ATOM 848 N HIS A 115 2.164 -2.821 3.902 1.00 0.00 N ATOM 849 CA HIS A 115 2.441 -2.221 2.602 1.00 0.00 C ATOM 850 C HIS A 115 2.612 -0.705 2.702 1.00 0.00 C ATOM 851 O HIS A 115 3.400 -0.117 1.963 1.00 0.00 O ATOM 852 CB HIS A 115 1.330 -2.571 1.608 1.00 0.00 C ATOM 853 CG HIS A 115 1.414 -3.977 1.088 1.00 0.00 C ATOM 854 ND1 HIS A 115 0.303 -4.786 1.007 1.00 0.00 N ATOM 855 CD2 HIS A 115 2.491 -4.659 0.627 1.00 0.00 C ATOM 856 CE1 HIS A 115 0.726 -5.931 0.500 1.00 0.00 C ATOM 857 NE2 HIS A 115 2.045 -5.901 0.253 1.00 0.00 N ATOM 0 H HIS A 115 1.234 -3.232 3.987 1.00 0.00 H new ATOM 0 HA HIS A 115 3.383 -2.633 2.241 1.00 0.00 H new ATOM 0 HB2 HIS A 115 0.363 -2.427 2.090 1.00 0.00 H new ATOM 0 HB3 HIS A 115 1.373 -1.878 0.768 1.00 0.00 H new ATOM 0 HD1 HIS A 115 -0.651 -4.550 1.282 1.00 0.00 H new ATOM 0 HD2 HIS A 115 3.506 -4.294 0.566 1.00 0.00 H new ATOM 0 HE1 HIS A 115 0.091 -6.783 0.309 1.00 0.00 H new ATOM 865 N LYS A 116 1.880 -0.073 3.616 1.00 0.00 N ATOM 866 CA LYS A 116 1.974 1.375 3.789 1.00 0.00 C ATOM 867 C LYS A 116 3.389 1.785 4.178 1.00 0.00 C ATOM 868 O LYS A 116 4.007 2.628 3.527 1.00 0.00 O ATOM 869 CB LYS A 116 1.001 1.859 4.866 1.00 0.00 C ATOM 870 CG LYS A 116 1.049 3.364 5.084 1.00 0.00 C ATOM 871 CD LYS A 116 0.812 3.736 6.540 1.00 0.00 C ATOM 872 CE LYS A 116 2.019 3.406 7.406 1.00 0.00 C ATOM 873 NZ LYS A 116 3.282 3.960 6.844 1.00 0.00 N ATOM 0 H LYS A 116 1.221 -0.535 4.243 1.00 0.00 H new ATOM 0 HA LYS A 116 1.715 1.835 2.835 1.00 0.00 H new ATOM 0 HB2 LYS A 116 -0.013 1.571 4.587 1.00 0.00 H new ATOM 0 HB3 LYS A 116 1.229 1.355 5.805 1.00 0.00 H new ATOM 0 HG2 LYS A 116 2.019 3.746 4.765 1.00 0.00 H new ATOM 0 HG3 LYS A 116 0.296 3.845 4.460 1.00 0.00 H new ATOM 0 HD2 LYS A 116 0.591 4.801 6.613 1.00 0.00 H new ATOM 0 HD3 LYS A 116 -0.062 3.203 6.915 1.00 0.00 H new ATOM 0 HE2 LYS A 116 1.864 3.804 8.409 1.00 0.00 H new ATOM 0 HE3 LYS A 116 2.110 2.324 7.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 116 4.072 3.740 7.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 116 3.463 3.536 5.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 116 3.194 4.991 6.744 1.00 0.00 H new ATOM 887 N ASN A 117 3.895 1.173 5.241 1.00 0.00 N ATOM 888 CA ASN A 117 5.233 1.468 5.738 1.00 0.00 C ATOM 889 C ASN A 117 6.301 1.045 4.735 1.00 0.00 C ATOM 890 O ASN A 117 7.314 1.722 4.567 1.00 0.00 O ATOM 891 CB ASN A 117 5.456 0.759 7.076 1.00 0.00 C ATOM 892 CG ASN A 117 6.846 0.985 7.635 1.00 0.00 C ATOM 893 OD1 ASN A 117 7.727 0.136 7.504 1.00 0.00 O ATOM 894 ND2 ASN A 117 7.049 2.138 8.261 1.00 0.00 N ATOM 0 H ASN A 117 3.395 0.465 5.779 1.00 0.00 H new ATOM 0 HA ASN A 117 5.315 2.546 5.880 1.00 0.00 H new ATOM 0 HB2 ASN A 117 4.718 1.111 7.796 1.00 0.00 H new ATOM 0 HB3 ASN A 117 5.290 -0.311 6.947 1.00 0.00 H new ATOM 0 HD21 ASN A 117 7.965 2.349 8.657 1.00 0.00 H new ATOM 0 HD22 ASN A 117 6.289 2.813 8.346 1.00 0.00 H new ATOM 901 N LEU A 118 6.057 -0.072 4.065 1.00 0.00 N ATOM 902 CA LEU A 118 6.995 -0.606 3.086 1.00 0.00 C ATOM 903 C LEU A 118 7.131 0.316 1.873 1.00 0.00 C ATOM 904 O LEU A 118 8.230 0.517 1.356 1.00 0.00 O ATOM 905 CB LEU A 118 6.528 -1.998 2.642 1.00 0.00 C ATOM 906 CG LEU A 118 7.593 -2.876 1.980 1.00 0.00 C ATOM 907 CD1 LEU A 118 7.216 -4.344 2.102 1.00 0.00 C ATOM 908 CD2 LEU A 118 7.769 -2.494 0.518 1.00 0.00 C ATOM 0 H LEU A 118 5.211 -0.630 4.182 1.00 0.00 H new ATOM 0 HA LEU A 118 7.976 -0.676 3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 118 6.139 -2.525 3.513 1.00 0.00 H new ATOM 0 HB3 LEU A 118 5.698 -1.878 1.945 1.00 0.00 H new ATOM 0 HG LEU A 118 8.541 -2.715 2.493 1.00 0.00 H new ATOM 0 HD11 LEU A 118 7.982 -4.957 1.627 1.00 0.00 H new ATOM 0 HD12 LEU A 118 7.137 -4.613 3.155 1.00 0.00 H new ATOM 0 HD13 LEU A 118 6.258 -4.516 1.611 1.00 0.00 H new ATOM 0 HD21 LEU A 118 8.530 -3.129 0.065 1.00 0.00 H new ATOM 0 HD22 LEU A 118 6.824 -2.627 -0.009 1.00 0.00 H new ATOM 0 HD23 LEU A 118 8.079 -1.451 0.449 1.00 0.00 H new ATOM 920 N ILE A 119 6.015 0.888 1.437 1.00 0.00 N ATOM 921 CA ILE A 119 6.001 1.762 0.266 1.00 0.00 C ATOM 922 C ILE A 119 6.523 3.172 0.566 1.00 0.00 C ATOM 923 O ILE A 119 7.337 3.709 -0.185 1.00 0.00 O ATOM 924 CB ILE A 119 4.574 1.849 -0.329 1.00 0.00 C ATOM 925 CG1 ILE A 119 4.144 0.477 -0.846 1.00 0.00 C ATOM 926 CG2 ILE A 119 4.501 2.881 -1.447 1.00 0.00 C ATOM 927 CD1 ILE A 119 2.718 0.435 -1.349 1.00 0.00 C ATOM 0 H ILE A 119 5.104 0.763 1.878 1.00 0.00 H new ATOM 0 HA ILE A 119 6.679 1.314 -0.461 1.00 0.00 H new ATOM 0 HB ILE A 119 3.894 2.167 0.461 1.00 0.00 H new ATOM 0 HG12 ILE A 119 4.813 0.177 -1.652 1.00 0.00 H new ATOM 0 HG13 ILE A 119 4.259 -0.255 -0.047 1.00 0.00 H new ATOM 0 HG21 ILE A 119 3.486 2.917 -1.843 1.00 0.00 H new ATOM 0 HG22 ILE A 119 4.773 3.861 -1.056 1.00 0.00 H new ATOM 0 HG23 ILE A 119 5.192 2.604 -2.244 1.00 0.00 H new ATOM 0 HD11 ILE A 119 2.485 -0.571 -1.700 1.00 0.00 H new ATOM 0 HD12 ILE A 119 2.039 0.704 -0.540 1.00 0.00 H new ATOM 0 HD13 ILE A 119 2.601 1.142 -2.171 1.00 0.00 H new ATOM 939 N GLN A 120 6.052 3.767 1.653 1.00 0.00 N ATOM 940 CA GLN A 120 6.455 5.127 2.015 1.00 0.00 C ATOM 941 C GLN A 120 7.962 5.268 2.238 1.00 0.00 C ATOM 942 O GLN A 120 8.530 6.331 1.984 1.00 0.00 O ATOM 943 CB GLN A 120 5.736 5.574 3.290 1.00 0.00 C ATOM 944 CG GLN A 120 4.245 5.788 3.131 1.00 0.00 C ATOM 945 CD GLN A 120 3.632 6.471 4.340 1.00 0.00 C ATOM 946 OE1 GLN A 120 4.284 7.271 5.011 1.00 0.00 O ATOM 947 NE2 GLN A 120 2.372 6.159 4.624 1.00 0.00 N ATOM 0 H GLN A 120 5.393 3.335 2.300 1.00 0.00 H new ATOM 0 HA GLN A 120 6.178 5.757 1.170 1.00 0.00 H new ATOM 0 HB2 GLN A 120 5.902 4.827 4.066 1.00 0.00 H new ATOM 0 HB3 GLN A 120 6.188 6.502 3.640 1.00 0.00 H new ATOM 0 HG2 GLN A 120 4.059 6.391 2.242 1.00 0.00 H new ATOM 0 HG3 GLN A 120 3.756 4.827 2.972 1.00 0.00 H new ATOM 0 HE21 GLN A 120 1.868 5.491 4.041 1.00 0.00 H new ATOM 0 HE22 GLN A 120 1.908 6.588 5.425 1.00 0.00 H new ATOM 956 N SER A 121 8.608 4.201 2.697 1.00 0.00 N ATOM 957 CA SER A 121 10.024 4.246 3.027 1.00 0.00 C ATOM 958 C SER A 121 10.971 3.903 1.871 1.00 0.00 C ATOM 959 O SER A 121 12.073 3.409 2.105 1.00 0.00 O ATOM 960 CB SER A 121 10.263 3.302 4.191 1.00 0.00 C ATOM 961 OG SER A 121 9.520 3.704 5.328 1.00 0.00 O ATOM 0 H SER A 121 8.170 3.293 2.849 1.00 0.00 H new ATOM 0 HA SER A 121 10.258 5.280 3.279 1.00 0.00 H new ATOM 0 HB2 SER A 121 9.980 2.288 3.907 1.00 0.00 H new ATOM 0 HB3 SER A 121 11.325 3.280 4.435 1.00 0.00 H new ATOM 0 HG SER A 121 8.679 3.201 5.364 1.00 0.00 H new