USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 335 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 36 THR OG1 : rot 88:sc= 1.32 USER MOD Set 1.2: A 38 THR OG1 : rot 180:sc= 1.02 USER MOD Set 2.1: A 15 HIS : no HD1:sc= -0.805 X(o=-0.74,f=-0.63) USER MOD Set 2.2: A 19 THR OG1 : rot 110:sc= 0.0651 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -166:sc= 0 (180deg=-0.27) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot -160:sc= 0 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 TYR OH : rot 180:sc= -0.119 USER MOD Single : A 53 GLN : amide:sc= -0.266 X(o=-0.27,f=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 77 N GLU A 5 2.715 4.116 10.367 1.00 0.00 N ATOM 78 CA GLU A 5 1.221 4.091 10.509 1.00 0.00 C ATOM 79 C GLU A 5 0.573 3.807 9.147 1.00 0.00 C ATOM 80 O GLU A 5 0.095 2.719 8.893 1.00 0.00 O ATOM 81 CB GLU A 5 0.737 5.454 11.045 1.00 0.00 C ATOM 82 CG GLU A 5 0.747 5.455 12.581 1.00 0.00 C ATOM 83 CD GLU A 5 0.641 6.893 13.092 1.00 0.00 C ATOM 84 OE1 GLU A 5 -0.108 7.656 12.503 1.00 0.00 O ATOM 85 OE2 GLU A 5 1.310 7.207 14.062 1.00 0.00 O ATOM 0 HA GLU A 5 0.936 3.304 11.207 1.00 0.00 H new ATOM 0 HB2 GLU A 5 1.380 6.250 10.670 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -0.270 5.659 10.681 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -0.084 4.861 12.961 1.00 0.00 H new ATOM 0 HG3 GLU A 5 1.663 4.994 12.949 1.00 0.00 H new ATOM 92 N GLU A 6 0.538 4.780 8.278 1.00 0.00 N ATOM 93 CA GLU A 6 -0.098 4.564 6.944 1.00 0.00 C ATOM 94 C GLU A 6 0.402 3.249 6.332 1.00 0.00 C ATOM 95 O GLU A 6 -0.322 2.568 5.634 1.00 0.00 O ATOM 96 CB GLU A 6 0.235 5.744 6.017 1.00 0.00 C ATOM 97 CG GLU A 6 1.706 5.687 5.572 1.00 0.00 C ATOM 98 CD GLU A 6 1.855 4.749 4.372 1.00 0.00 C ATOM 99 OE1 GLU A 6 1.116 4.918 3.417 1.00 0.00 O ATOM 100 OE2 GLU A 6 2.705 3.877 4.431 1.00 0.00 O ATOM 0 H GLU A 6 0.921 5.713 8.432 1.00 0.00 H new ATOM 0 HA GLU A 6 -1.179 4.502 7.066 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.416 5.721 5.143 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.042 6.684 6.533 1.00 0.00 H new ATOM 0 HG2 GLU A 6 2.053 6.686 5.308 1.00 0.00 H new ATOM 0 HG3 GLU A 6 2.330 5.339 6.395 1.00 0.00 H new ATOM 107 N LEU A 7 1.626 2.880 6.594 1.00 0.00 N ATOM 108 CA LEU A 7 2.156 1.602 6.032 1.00 0.00 C ATOM 109 C LEU A 7 1.260 0.449 6.497 1.00 0.00 C ATOM 110 O LEU A 7 0.761 -0.325 5.705 1.00 0.00 O ATOM 111 CB LEU A 7 3.588 1.384 6.549 1.00 0.00 C ATOM 112 CG LEU A 7 4.065 -0.052 6.273 1.00 0.00 C ATOM 113 CD1 LEU A 7 3.911 -0.379 4.788 1.00 0.00 C ATOM 114 CD2 LEU A 7 5.538 -0.173 6.667 1.00 0.00 C ATOM 0 H LEU A 7 2.282 3.406 7.172 1.00 0.00 H new ATOM 0 HA LEU A 7 2.165 1.643 4.943 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.263 2.093 6.069 1.00 0.00 H new ATOM 0 HB3 LEU A 7 3.625 1.583 7.620 1.00 0.00 H new ATOM 0 HG LEU A 7 3.463 -0.750 6.855 1.00 0.00 H new ATOM 0 HD11 LEU A 7 4.251 -1.398 4.603 1.00 0.00 H new ATOM 0 HD12 LEU A 7 2.863 -0.289 4.502 1.00 0.00 H new ATOM 0 HD13 LEU A 7 4.509 0.316 4.198 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.884 -1.189 6.474 1.00 0.00 H new ATOM 0 HD22 LEU A 7 6.130 0.529 6.081 1.00 0.00 H new ATOM 0 HD23 LEU A 7 5.651 0.054 7.727 1.00 0.00 H new ATOM 126 N ALA A 8 1.070 0.326 7.784 1.00 0.00 N ATOM 127 CA ALA A 8 0.226 -0.781 8.320 1.00 0.00 C ATOM 128 C ALA A 8 -1.153 -0.767 7.655 1.00 0.00 C ATOM 129 O ALA A 8 -1.784 -1.793 7.498 1.00 0.00 O ATOM 130 CB ALA A 8 0.061 -0.603 9.830 1.00 0.00 C ATOM 0 H ALA A 8 1.465 0.948 8.490 1.00 0.00 H new ATOM 0 HA ALA A 8 0.712 -1.733 8.107 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.555 -1.410 10.226 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.040 -0.626 10.308 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.420 0.354 10.033 1.00 0.00 H new ATOM 136 N ALA A 9 -1.632 0.383 7.273 1.00 0.00 N ATOM 137 CA ALA A 9 -2.976 0.456 6.632 1.00 0.00 C ATOM 138 C ALA A 9 -2.912 -0.114 5.212 1.00 0.00 C ATOM 139 O ALA A 9 -3.881 -0.644 4.704 1.00 0.00 O ATOM 140 CB ALA A 9 -3.432 1.913 6.578 1.00 0.00 C ATOM 0 H ALA A 9 -1.151 1.277 7.377 1.00 0.00 H new ATOM 0 HA ALA A 9 -3.685 -0.129 7.218 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.415 1.970 6.110 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -3.489 2.314 7.590 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.719 2.496 5.996 1.00 0.00 H new ATOM 146 N ALA A 10 -1.785 -0.011 4.564 1.00 0.00 N ATOM 147 CA ALA A 10 -1.672 -0.546 3.176 1.00 0.00 C ATOM 148 C ALA A 10 -1.599 -2.075 3.216 1.00 0.00 C ATOM 149 O ALA A 10 -2.217 -2.759 2.420 1.00 0.00 O ATOM 150 CB ALA A 10 -0.406 0.008 2.519 1.00 0.00 C ATOM 0 H ALA A 10 -0.938 0.420 4.934 1.00 0.00 H new ATOM 0 HA ALA A 10 -2.546 -0.242 2.600 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -0.322 -0.382 1.505 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -0.460 1.096 2.486 1.00 0.00 H new ATOM 0 HB3 ALA A 10 0.467 -0.295 3.098 1.00 0.00 H new ATOM 156 N ARG A 11 -0.852 -2.619 4.137 1.00 0.00 N ATOM 157 CA ARG A 11 -0.745 -4.102 4.223 1.00 0.00 C ATOM 158 C ARG A 11 -2.137 -4.685 4.462 1.00 0.00 C ATOM 159 O ARG A 11 -2.480 -5.737 3.958 1.00 0.00 O ATOM 160 CB ARG A 11 0.171 -4.487 5.386 1.00 0.00 C ATOM 161 CG ARG A 11 1.621 -4.155 5.030 1.00 0.00 C ATOM 162 CD ARG A 11 2.524 -4.455 6.227 1.00 0.00 C ATOM 163 NE ARG A 11 3.939 -4.155 5.868 1.00 0.00 N ATOM 164 CZ ARG A 11 4.842 -4.049 6.804 1.00 0.00 C ATOM 165 NH1 ARG A 11 4.508 -4.206 8.055 1.00 0.00 N ATOM 166 NH2 ARG A 11 6.081 -3.785 6.489 1.00 0.00 N ATOM 0 H ARG A 11 -0.313 -2.102 4.832 1.00 0.00 H new ATOM 0 HA ARG A 11 -0.330 -4.494 3.294 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -0.124 -3.950 6.288 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.074 -5.551 5.602 1.00 0.00 H new ATOM 0 HG2 ARG A 11 1.938 -4.741 4.167 1.00 0.00 H new ATOM 0 HG3 ARG A 11 1.706 -3.105 4.751 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.220 -3.855 7.085 1.00 0.00 H new ATOM 0 HD3 ARG A 11 2.425 -5.501 6.518 1.00 0.00 H new ATOM 0 HE ARG A 11 4.202 -4.032 4.890 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.540 -4.412 8.302 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.215 -4.123 8.786 1.00 0.00 H new ATOM 0 HH21 ARG A 11 6.343 -3.662 5.511 1.00 0.00 H new ATOM 0 HH22 ARG A 11 6.787 -3.702 7.221 1.00 0.00 H new ATOM 180 N ALA A 12 -2.943 -4.003 5.229 1.00 0.00 N ATOM 181 CA ALA A 12 -4.316 -4.508 5.507 1.00 0.00 C ATOM 182 C ALA A 12 -5.113 -4.557 4.203 1.00 0.00 C ATOM 183 O ALA A 12 -5.859 -5.483 3.957 1.00 0.00 O ATOM 184 CB ALA A 12 -5.011 -3.571 6.497 1.00 0.00 C ATOM 0 H ALA A 12 -2.709 -3.116 5.676 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.258 -5.509 5.934 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.016 -3.939 6.702 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.441 -3.536 7.426 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.071 -2.570 6.070 1.00 0.00 H new ATOM 190 N ALA A 13 -4.962 -3.569 3.363 1.00 0.00 N ATOM 191 CA ALA A 13 -5.716 -3.570 2.079 1.00 0.00 C ATOM 192 C ALA A 13 -5.404 -4.861 1.314 1.00 0.00 C ATOM 193 O ALA A 13 -6.247 -5.407 0.631 1.00 0.00 O ATOM 194 CB ALA A 13 -5.318 -2.348 1.243 1.00 0.00 C ATOM 0 H ALA A 13 -4.352 -2.765 3.510 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.786 -3.521 2.280 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -5.872 -2.353 0.304 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.549 -1.438 1.796 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.249 -2.383 1.033 1.00 0.00 H new ATOM 200 N LEU A 14 -4.199 -5.356 1.428 1.00 0.00 N ATOM 201 CA LEU A 14 -3.840 -6.615 0.712 1.00 0.00 C ATOM 202 C LEU A 14 -4.618 -7.787 1.331 1.00 0.00 C ATOM 203 O LEU A 14 -5.033 -8.699 0.644 1.00 0.00 O ATOM 204 CB LEU A 14 -2.315 -6.846 0.827 1.00 0.00 C ATOM 205 CG LEU A 14 -1.930 -8.285 0.440 1.00 0.00 C ATOM 206 CD1 LEU A 14 -2.354 -8.576 -1.001 1.00 0.00 C ATOM 207 CD2 LEU A 14 -0.412 -8.441 0.554 1.00 0.00 C ATOM 0 H LEU A 14 -3.450 -4.944 1.985 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.104 -6.540 -0.343 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.790 -6.142 0.181 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -1.992 -6.644 1.848 1.00 0.00 H new ATOM 0 HG LEU A 14 -2.434 -8.983 1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.076 -9.597 -1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.434 -8.459 -1.093 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.855 -7.880 -1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -0.129 -9.458 0.282 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.078 -7.736 -0.118 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.102 -8.240 1.579 1.00 0.00 H new ATOM 219 N HIS A 15 -4.814 -7.774 2.623 1.00 0.00 N ATOM 220 CA HIS A 15 -5.556 -8.889 3.278 1.00 0.00 C ATOM 221 C HIS A 15 -7.051 -8.756 3.035 1.00 0.00 C ATOM 222 O HIS A 15 -7.750 -9.734 2.891 1.00 0.00 O ATOM 223 CB HIS A 15 -5.283 -8.863 4.784 1.00 0.00 C ATOM 224 CG HIS A 15 -5.893 -10.078 5.425 1.00 0.00 C ATOM 225 ND1 HIS A 15 -5.684 -11.357 4.935 1.00 0.00 N ATOM 226 CD2 HIS A 15 -6.710 -10.226 6.520 1.00 0.00 C ATOM 227 CE1 HIS A 15 -6.360 -12.211 5.725 1.00 0.00 C ATOM 228 NE2 HIS A 15 -7.003 -11.573 6.707 1.00 0.00 N ATOM 0 H HIS A 15 -4.492 -7.039 3.253 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.216 -9.833 2.852 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -4.209 -8.841 4.969 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -5.701 -7.958 5.225 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.070 -9.419 7.141 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -6.380 -13.281 5.583 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.584 -11.985 7.437 1.00 0.00 H new ATOM 236 N ASP A 16 -7.558 -7.566 3.020 1.00 0.00 N ATOM 237 CA ASP A 16 -9.020 -7.398 2.828 1.00 0.00 C ATOM 238 C ASP A 16 -9.420 -7.594 1.357 1.00 0.00 C ATOM 239 O ASP A 16 -10.512 -8.040 1.065 1.00 0.00 O ATOM 240 CB ASP A 16 -9.419 -5.996 3.296 1.00 0.00 C ATOM 241 CG ASP A 16 -10.923 -5.942 3.552 1.00 0.00 C ATOM 242 OD1 ASP A 16 -11.352 -6.481 4.559 1.00 0.00 O ATOM 243 OD2 ASP A 16 -11.622 -5.356 2.740 1.00 0.00 O ATOM 0 H ASP A 16 -7.028 -6.702 3.132 1.00 0.00 H new ATOM 0 HA ASP A 16 -9.541 -8.155 3.414 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -8.877 -5.739 4.206 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -9.143 -5.259 2.542 1.00 0.00 H new ATOM 248 N LEU A 17 -8.569 -7.254 0.426 1.00 0.00 N ATOM 249 CA LEU A 17 -8.951 -7.418 -1.018 1.00 0.00 C ATOM 250 C LEU A 17 -8.802 -8.878 -1.472 1.00 0.00 C ATOM 251 O LEU A 17 -9.493 -9.314 -2.372 1.00 0.00 O ATOM 252 CB LEU A 17 -8.075 -6.527 -1.919 1.00 0.00 C ATOM 253 CG LEU A 17 -8.499 -5.057 -1.798 1.00 0.00 C ATOM 254 CD1 LEU A 17 -7.484 -4.193 -2.551 1.00 0.00 C ATOM 255 CD2 LEU A 17 -9.909 -4.844 -2.397 1.00 0.00 C ATOM 0 H LEU A 17 -7.637 -6.874 0.593 1.00 0.00 H new ATOM 0 HA LEU A 17 -9.995 -7.120 -1.109 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.027 -6.634 -1.637 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -8.161 -6.852 -2.956 1.00 0.00 H new ATOM 0 HG LEU A 17 -8.529 -4.776 -0.745 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.771 -3.144 -2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.494 -4.331 -2.115 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.463 -4.488 -3.600 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -10.190 -3.795 -2.301 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -9.903 -5.123 -3.451 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -10.629 -5.463 -1.862 1.00 0.00 H new ATOM 267 N MET A 18 -7.899 -9.633 -0.891 1.00 0.00 N ATOM 268 CA MET A 18 -7.704 -11.055 -1.335 1.00 0.00 C ATOM 269 C MET A 18 -8.378 -12.018 -0.353 1.00 0.00 C ATOM 270 O MET A 18 -8.417 -13.212 -0.573 1.00 0.00 O ATOM 271 CB MET A 18 -6.195 -11.339 -1.423 1.00 0.00 C ATOM 272 CG MET A 18 -5.924 -12.841 -1.575 1.00 0.00 C ATOM 273 SD MET A 18 -7.003 -13.542 -2.849 1.00 0.00 S ATOM 274 CE MET A 18 -6.017 -13.037 -4.281 1.00 0.00 C ATOM 0 H MET A 18 -7.290 -9.329 -0.131 1.00 0.00 H new ATOM 0 HA MET A 18 -8.161 -11.203 -2.313 1.00 0.00 H new ATOM 0 HB2 MET A 18 -5.770 -10.802 -2.271 1.00 0.00 H new ATOM 0 HB3 MET A 18 -5.699 -10.966 -0.527 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.880 -13.005 -1.841 1.00 0.00 H new ATOM 0 HG3 MET A 18 -6.094 -13.347 -0.625 1.00 0.00 H new ATOM 0 HE1 MET A 18 -6.506 -13.372 -5.196 1.00 0.00 H new ATOM 0 HE2 MET A 18 -5.926 -11.951 -4.295 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.025 -13.483 -4.215 1.00 0.00 H new ATOM 284 N THR A 19 -8.930 -11.521 0.720 1.00 0.00 N ATOM 285 CA THR A 19 -9.608 -12.431 1.689 1.00 0.00 C ATOM 286 C THR A 19 -11.083 -12.580 1.303 1.00 0.00 C ATOM 287 O THR A 19 -11.728 -13.549 1.653 1.00 0.00 O ATOM 288 CB THR A 19 -9.500 -11.853 3.104 1.00 0.00 C ATOM 289 OG1 THR A 19 -8.152 -11.941 3.545 1.00 0.00 O ATOM 290 CG2 THR A 19 -10.393 -12.649 4.054 1.00 0.00 C ATOM 0 H THR A 19 -8.942 -10.532 0.967 1.00 0.00 H new ATOM 0 HA THR A 19 -9.127 -13.409 1.665 1.00 0.00 H new ATOM 0 HB THR A 19 -9.819 -10.811 3.094 1.00 0.00 H new ATOM 0 HG1 THR A 19 -7.764 -11.042 3.592 1.00 0.00 H new ATOM 0 HG21 THR A 19 -10.314 -12.236 5.060 1.00 0.00 H new ATOM 0 HG22 THR A 19 -11.428 -12.589 3.717 1.00 0.00 H new ATOM 0 HG23 THR A 19 -10.075 -13.692 4.064 1.00 0.00 H new ATOM 298 N GLY A 20 -11.626 -11.635 0.582 1.00 0.00 N ATOM 299 CA GLY A 20 -13.058 -11.748 0.183 1.00 0.00 C ATOM 300 C GLY A 20 -13.610 -10.380 -0.226 1.00 0.00 C ATOM 301 O GLY A 20 -14.184 -10.229 -1.286 1.00 0.00 O ATOM 0 H GLY A 20 -11.145 -10.797 0.255 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -13.156 -12.449 -0.646 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -13.642 -12.150 1.011 1.00 0.00 H new ATOM 305 N LYS A 21 -13.458 -9.384 0.606 1.00 0.00 N ATOM 306 CA LYS A 21 -13.998 -8.041 0.249 1.00 0.00 C ATOM 307 C LYS A 21 -13.512 -7.658 -1.154 1.00 0.00 C ATOM 308 O LYS A 21 -12.361 -7.840 -1.496 1.00 0.00 O ATOM 309 CB LYS A 21 -13.530 -6.992 1.268 1.00 0.00 C ATOM 310 CG LYS A 21 -13.488 -7.590 2.683 1.00 0.00 C ATOM 311 CD LYS A 21 -14.788 -8.350 2.988 1.00 0.00 C ATOM 312 CE LYS A 21 -15.017 -8.406 4.503 1.00 0.00 C ATOM 313 NZ LYS A 21 -13.833 -9.027 5.161 1.00 0.00 N ATOM 0 H LYS A 21 -12.988 -9.441 1.509 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.087 -8.077 0.262 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.541 -6.627 0.993 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.203 -6.135 1.250 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.636 -8.264 2.773 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.345 -6.795 3.415 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -15.630 -7.857 2.502 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -14.733 -9.360 2.582 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -15.179 -7.402 4.895 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -15.914 -8.983 4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.074 -9.283 6.140 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.554 -9.882 4.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -13.043 -8.350 5.165 1.00 0.00 H new ATOM 327 N ARG A 22 -14.389 -7.142 -1.974 1.00 0.00 N ATOM 328 CA ARG A 22 -13.998 -6.760 -3.364 1.00 0.00 C ATOM 329 C ARG A 22 -13.598 -5.281 -3.430 1.00 0.00 C ATOM 330 O ARG A 22 -13.045 -4.835 -4.416 1.00 0.00 O ATOM 331 CB ARG A 22 -15.182 -7.002 -4.302 1.00 0.00 C ATOM 332 CG ARG A 22 -15.769 -8.389 -4.037 1.00 0.00 C ATOM 333 CD ARG A 22 -16.917 -8.655 -5.012 1.00 0.00 C ATOM 334 NE ARG A 22 -16.416 -8.545 -6.410 1.00 0.00 N ATOM 335 CZ ARG A 22 -17.129 -9.015 -7.398 1.00 0.00 C ATOM 336 NH1 ARG A 22 -18.279 -9.583 -7.160 1.00 0.00 N ATOM 337 NH2 ARG A 22 -16.690 -8.917 -8.623 1.00 0.00 N ATOM 0 H ARG A 22 -15.366 -6.967 -1.739 1.00 0.00 H new ATOM 0 HA ARG A 22 -13.144 -7.366 -3.666 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -15.944 -6.238 -4.148 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -14.859 -6.925 -5.340 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.997 -9.150 -4.152 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -16.129 -8.453 -3.010 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -17.332 -9.648 -4.840 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -17.723 -7.940 -4.846 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.516 -8.103 -6.596 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -18.621 -9.660 -6.202 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -18.836 -9.950 -7.932 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.790 -8.473 -8.808 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.246 -9.284 -9.395 1.00 0.00 H new ATOM 351 N VAL A 23 -13.891 -4.509 -2.405 1.00 0.00 N ATOM 352 CA VAL A 23 -13.545 -3.043 -2.432 1.00 0.00 C ATOM 353 C VAL A 23 -12.794 -2.632 -1.155 1.00 0.00 C ATOM 354 O VAL A 23 -12.970 -3.206 -0.099 1.00 0.00 O ATOM 355 CB VAL A 23 -14.843 -2.220 -2.572 1.00 0.00 C ATOM 356 CG1 VAL A 23 -15.572 -2.110 -1.225 1.00 0.00 C ATOM 357 CG2 VAL A 23 -14.508 -0.812 -3.073 1.00 0.00 C ATOM 0 H VAL A 23 -14.353 -4.828 -1.553 1.00 0.00 H new ATOM 0 HA VAL A 23 -12.891 -2.849 -3.283 1.00 0.00 H new ATOM 0 HB VAL A 23 -15.493 -2.729 -3.284 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -16.483 -1.525 -1.351 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -15.827 -3.107 -0.867 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -14.924 -1.619 -0.499 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -15.426 -0.233 -3.171 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -13.844 -0.321 -2.362 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -14.016 -0.879 -4.043 1.00 0.00 H new ATOM 367 N ALA A 24 -11.961 -1.624 -1.261 1.00 0.00 N ATOM 368 CA ALA A 24 -11.187 -1.131 -0.081 1.00 0.00 C ATOM 369 C ALA A 24 -10.967 0.378 -0.241 1.00 0.00 C ATOM 370 O ALA A 24 -10.932 0.888 -1.343 1.00 0.00 O ATOM 371 CB ALA A 24 -9.829 -1.840 -0.017 1.00 0.00 C ATOM 0 H ALA A 24 -11.783 -1.116 -2.128 1.00 0.00 H new ATOM 0 HA ALA A 24 -11.738 -1.338 0.837 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -9.269 -1.477 0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -9.984 -2.915 0.078 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -9.267 -1.633 -0.928 1.00 0.00 H new ATOM 377 N THR A 25 -10.830 1.098 0.849 1.00 0.00 N ATOM 378 CA THR A 25 -10.622 2.584 0.769 1.00 0.00 C ATOM 379 C THR A 25 -9.349 2.972 1.531 1.00 0.00 C ATOM 380 O THR A 25 -8.923 2.285 2.438 1.00 0.00 O ATOM 381 CB THR A 25 -11.820 3.291 1.416 1.00 0.00 C ATOM 382 OG1 THR A 25 -12.152 2.636 2.630 1.00 0.00 O ATOM 383 CG2 THR A 25 -13.021 3.252 0.471 1.00 0.00 C ATOM 0 H THR A 25 -10.853 0.720 1.796 1.00 0.00 H new ATOM 0 HA THR A 25 -10.526 2.880 -0.276 1.00 0.00 H new ATOM 0 HB THR A 25 -11.558 4.330 1.618 1.00 0.00 H new ATOM 0 HG1 THR A 25 -12.916 3.087 3.047 1.00 0.00 H new ATOM 0 HG21 THR A 25 -13.868 3.756 0.937 1.00 0.00 H new ATOM 0 HG22 THR A 25 -12.767 3.757 -0.461 1.00 0.00 H new ATOM 0 HG23 THR A 25 -13.286 2.216 0.262 1.00 0.00 H new ATOM 391 N VAL A 26 -8.750 4.085 1.180 1.00 0.00 N ATOM 392 CA VAL A 26 -7.513 4.542 1.891 1.00 0.00 C ATOM 393 C VAL A 26 -7.533 6.069 1.989 1.00 0.00 C ATOM 394 O VAL A 26 -7.835 6.758 1.035 1.00 0.00 O ATOM 395 CB VAL A 26 -6.267 4.098 1.117 1.00 0.00 C ATOM 396 CG1 VAL A 26 -5.024 4.305 1.982 1.00 0.00 C ATOM 397 CG2 VAL A 26 -6.396 2.619 0.760 1.00 0.00 C ATOM 0 H VAL A 26 -9.066 4.699 0.429 1.00 0.00 H new ATOM 0 HA VAL A 26 -7.485 4.103 2.888 1.00 0.00 H new ATOM 0 HB VAL A 26 -6.175 4.689 0.206 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -4.139 3.989 1.429 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -4.932 5.360 2.241 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -5.113 3.714 2.894 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.511 2.299 0.209 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -6.487 2.031 1.673 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -7.282 2.470 0.142 1.00 0.00 H new ATOM 529 N GLU A 34 -10.262 4.267 -4.335 1.00 0.00 N ATOM 530 CA GLU A 34 -10.724 2.842 -4.323 1.00 0.00 C ATOM 531 C GLU A 34 -9.755 1.952 -5.114 1.00 0.00 C ATOM 532 O GLU A 34 -9.088 2.391 -6.030 1.00 0.00 O ATOM 533 CB GLU A 34 -12.108 2.761 -4.973 1.00 0.00 C ATOM 534 CG GLU A 34 -13.070 3.717 -4.264 1.00 0.00 C ATOM 535 CD GLU A 34 -14.378 3.804 -5.053 1.00 0.00 C ATOM 536 OE1 GLU A 34 -14.328 4.204 -6.204 1.00 0.00 O ATOM 537 OE2 GLU A 34 -15.408 3.469 -4.491 1.00 0.00 O ATOM 0 HA GLU A 34 -10.763 2.495 -3.290 1.00 0.00 H new ATOM 0 HB2 GLU A 34 -12.039 3.018 -6.030 1.00 0.00 H new ATOM 0 HB3 GLU A 34 -12.487 1.741 -4.917 1.00 0.00 H new ATOM 0 HG2 GLU A 34 -13.267 3.366 -3.251 1.00 0.00 H new ATOM 0 HG3 GLU A 34 -12.619 4.705 -4.177 1.00 0.00 H new ATOM 544 N PHE A 35 -9.700 0.694 -4.765 1.00 0.00 N ATOM 545 CA PHE A 35 -8.811 -0.277 -5.473 1.00 0.00 C ATOM 546 C PHE A 35 -9.575 -1.596 -5.613 1.00 0.00 C ATOM 547 O PHE A 35 -10.218 -2.044 -4.684 1.00 0.00 O ATOM 548 CB PHE A 35 -7.547 -0.509 -4.640 1.00 0.00 C ATOM 549 CG PHE A 35 -6.552 0.613 -4.863 1.00 0.00 C ATOM 550 CD1 PHE A 35 -5.988 0.803 -6.129 1.00 0.00 C ATOM 551 CD2 PHE A 35 -6.177 1.446 -3.800 1.00 0.00 C ATOM 552 CE1 PHE A 35 -5.054 1.825 -6.336 1.00 0.00 C ATOM 553 CE2 PHE A 35 -5.240 2.466 -4.006 1.00 0.00 C ATOM 554 CZ PHE A 35 -4.679 2.656 -5.275 1.00 0.00 C ATOM 0 H PHE A 35 -10.245 0.289 -4.003 1.00 0.00 H new ATOM 0 HA PHE A 35 -8.527 0.108 -6.453 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -7.807 -0.568 -3.583 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -7.095 -1.463 -4.911 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -6.274 0.160 -6.948 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -6.611 1.301 -2.822 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -4.623 1.972 -7.315 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -4.950 3.106 -3.186 1.00 0.00 H new ATOM 0 HZ PHE A 35 -3.957 3.444 -5.434 1.00 0.00 H new ATOM 564 N THR A 36 -9.514 -2.217 -6.764 1.00 0.00 N ATOM 565 CA THR A 36 -10.240 -3.511 -6.975 1.00 0.00 C ATOM 566 C THR A 36 -9.231 -4.618 -7.270 1.00 0.00 C ATOM 567 O THR A 36 -8.156 -4.376 -7.778 1.00 0.00 O ATOM 568 CB THR A 36 -11.193 -3.365 -8.164 1.00 0.00 C ATOM 569 OG1 THR A 36 -10.525 -2.695 -9.226 1.00 0.00 O ATOM 570 CG2 THR A 36 -12.419 -2.556 -7.739 1.00 0.00 C ATOM 0 H THR A 36 -8.990 -1.883 -7.573 1.00 0.00 H new ATOM 0 HA THR A 36 -10.805 -3.764 -6.078 1.00 0.00 H new ATOM 0 HB THR A 36 -11.510 -4.352 -8.500 1.00 0.00 H new ATOM 0 HG1 THR A 36 -10.060 -3.351 -9.786 1.00 0.00 H new ATOM 0 HG21 THR A 36 -13.098 -2.452 -8.586 1.00 0.00 H new ATOM 0 HG22 THR A 36 -12.930 -3.070 -6.925 1.00 0.00 H new ATOM 0 HG23 THR A 36 -12.104 -1.568 -7.403 1.00 0.00 H new ATOM 578 N ALA A 37 -9.572 -5.834 -6.948 1.00 0.00 N ATOM 579 CA ALA A 37 -8.634 -6.962 -7.204 1.00 0.00 C ATOM 580 C ALA A 37 -8.048 -6.869 -8.622 1.00 0.00 C ATOM 581 O ALA A 37 -7.044 -7.485 -8.920 1.00 0.00 O ATOM 582 CB ALA A 37 -9.384 -8.287 -7.051 1.00 0.00 C ATOM 0 H ALA A 37 -10.459 -6.096 -6.519 1.00 0.00 H new ATOM 0 HA ALA A 37 -7.817 -6.909 -6.484 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -8.701 -9.115 -7.238 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -9.781 -8.365 -6.039 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.205 -8.325 -7.767 1.00 0.00 H new ATOM 588 N THR A 38 -8.662 -6.122 -9.505 1.00 0.00 N ATOM 589 CA THR A 38 -8.126 -6.026 -10.890 1.00 0.00 C ATOM 590 C THR A 38 -6.840 -5.191 -10.904 1.00 0.00 C ATOM 591 O THR A 38 -6.028 -5.324 -11.798 1.00 0.00 O ATOM 592 CB THR A 38 -9.176 -5.369 -11.799 1.00 0.00 C ATOM 593 OG1 THR A 38 -9.789 -4.291 -11.105 1.00 0.00 O ATOM 594 CG2 THR A 38 -10.243 -6.397 -12.189 1.00 0.00 C ATOM 0 H THR A 38 -9.506 -5.579 -9.325 1.00 0.00 H new ATOM 0 HA THR A 38 -7.900 -7.028 -11.254 1.00 0.00 H new ATOM 0 HB THR A 38 -8.690 -4.997 -12.701 1.00 0.00 H new ATOM 0 HG1 THR A 38 -10.459 -3.869 -11.683 1.00 0.00 H new ATOM 0 HG21 THR A 38 -10.985 -5.925 -12.833 1.00 0.00 H new ATOM 0 HG22 THR A 38 -9.774 -7.224 -12.721 1.00 0.00 H new ATOM 0 HG23 THR A 38 -10.731 -6.774 -11.290 1.00 0.00 H new ATOM 602 N SER A 39 -6.642 -4.331 -9.928 1.00 0.00 N ATOM 603 CA SER A 39 -5.398 -3.489 -9.900 1.00 0.00 C ATOM 604 C SER A 39 -4.492 -3.940 -8.747 1.00 0.00 C ATOM 605 O SER A 39 -3.591 -3.234 -8.340 1.00 0.00 O ATOM 606 CB SER A 39 -5.783 -2.021 -9.714 1.00 0.00 C ATOM 607 OG SER A 39 -6.421 -1.856 -8.455 1.00 0.00 O ATOM 0 H SER A 39 -7.286 -4.176 -9.152 1.00 0.00 H new ATOM 0 HA SER A 39 -4.860 -3.605 -10.841 1.00 0.00 H new ATOM 0 HB2 SER A 39 -4.895 -1.391 -9.769 1.00 0.00 H new ATOM 0 HB3 SER A 39 -6.449 -1.704 -10.516 1.00 0.00 H new ATOM 0 HG SER A 39 -6.941 -1.026 -8.458 1.00 0.00 H new ATOM 613 N VAL A 40 -4.723 -5.114 -8.224 1.00 0.00 N ATOM 614 CA VAL A 40 -3.878 -5.627 -7.104 1.00 0.00 C ATOM 615 C VAL A 40 -2.392 -5.536 -7.495 1.00 0.00 C ATOM 616 O VAL A 40 -1.509 -5.694 -6.670 1.00 0.00 O ATOM 617 CB VAL A 40 -4.288 -7.089 -6.800 1.00 0.00 C ATOM 618 CG1 VAL A 40 -3.755 -8.042 -7.877 1.00 0.00 C ATOM 619 CG2 VAL A 40 -3.748 -7.529 -5.433 1.00 0.00 C ATOM 0 H VAL A 40 -5.466 -5.745 -8.526 1.00 0.00 H new ATOM 0 HA VAL A 40 -4.028 -5.026 -6.207 1.00 0.00 H new ATOM 0 HB VAL A 40 -5.377 -7.130 -6.791 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -4.056 -9.063 -7.641 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -4.162 -7.759 -8.847 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -2.667 -7.983 -7.909 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -4.047 -8.559 -5.238 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -2.660 -7.461 -5.432 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -4.153 -6.881 -4.656 1.00 0.00 H new ATOM 629 N SER A 41 -2.106 -5.279 -8.748 1.00 0.00 N ATOM 630 CA SER A 41 -0.682 -5.190 -9.189 1.00 0.00 C ATOM 631 C SER A 41 -0.123 -3.785 -8.941 1.00 0.00 C ATOM 632 O SER A 41 0.914 -3.620 -8.322 1.00 0.00 O ATOM 633 CB SER A 41 -0.597 -5.508 -10.682 1.00 0.00 C ATOM 634 OG SER A 41 0.756 -5.415 -11.105 1.00 0.00 O ATOM 0 H SER A 41 -2.797 -5.127 -9.483 1.00 0.00 H new ATOM 0 HA SER A 41 -0.094 -5.907 -8.616 1.00 0.00 H new ATOM 0 HB2 SER A 41 -0.982 -6.509 -10.875 1.00 0.00 H new ATOM 0 HB3 SER A 41 -1.216 -4.813 -11.249 1.00 0.00 H new ATOM 0 HG SER A 41 0.814 -5.620 -12.062 1.00 0.00 H new ATOM 640 N ASP A 42 -0.782 -2.766 -9.424 1.00 0.00 N ATOM 641 CA ASP A 42 -0.249 -1.391 -9.211 1.00 0.00 C ATOM 642 C ASP A 42 -0.158 -1.118 -7.705 1.00 0.00 C ATOM 643 O ASP A 42 0.620 -0.295 -7.266 1.00 0.00 O ATOM 644 CB ASP A 42 -1.145 -0.334 -9.909 1.00 0.00 C ATOM 645 CG ASP A 42 -2.056 -1.014 -10.936 1.00 0.00 C ATOM 646 OD1 ASP A 42 -1.617 -1.975 -11.546 1.00 0.00 O ATOM 647 OD2 ASP A 42 -3.176 -0.558 -11.097 1.00 0.00 O ATOM 0 H ASP A 42 -1.654 -2.824 -9.950 1.00 0.00 H new ATOM 0 HA ASP A 42 0.745 -1.319 -9.653 1.00 0.00 H new ATOM 0 HB2 ASP A 42 -1.747 0.191 -9.167 1.00 0.00 H new ATOM 0 HB3 ASP A 42 -0.523 0.414 -10.401 1.00 0.00 H new ATOM 652 N LEU A 43 -0.927 -1.811 -6.901 1.00 0.00 N ATOM 653 CA LEU A 43 -0.836 -1.578 -5.436 1.00 0.00 C ATOM 654 C LEU A 43 0.448 -2.235 -4.929 1.00 0.00 C ATOM 655 O LEU A 43 1.153 -1.686 -4.105 1.00 0.00 O ATOM 656 CB LEU A 43 -2.057 -2.185 -4.734 1.00 0.00 C ATOM 657 CG LEU A 43 -2.027 -1.869 -3.219 1.00 0.00 C ATOM 658 CD1 LEU A 43 -2.677 -0.505 -2.947 1.00 0.00 C ATOM 659 CD2 LEU A 43 -2.796 -2.953 -2.453 1.00 0.00 C ATOM 0 H LEU A 43 -1.603 -2.517 -7.195 1.00 0.00 H new ATOM 0 HA LEU A 43 -0.817 -0.509 -5.222 1.00 0.00 H new ATOM 0 HB2 LEU A 43 -2.971 -1.789 -5.176 1.00 0.00 H new ATOM 0 HB3 LEU A 43 -2.071 -3.264 -4.886 1.00 0.00 H new ATOM 0 HG LEU A 43 -0.989 -1.844 -2.887 1.00 0.00 H new ATOM 0 HD11 LEU A 43 -2.649 -0.295 -1.878 1.00 0.00 H new ATOM 0 HD12 LEU A 43 -2.131 0.271 -3.483 1.00 0.00 H new ATOM 0 HD13 LEU A 43 -3.713 -0.521 -3.287 1.00 0.00 H new ATOM 0 HD21 LEU A 43 -2.774 -2.730 -1.386 1.00 0.00 H new ATOM 0 HD22 LEU A 43 -3.830 -2.978 -2.798 1.00 0.00 H new ATOM 0 HD23 LEU A 43 -2.331 -3.923 -2.630 1.00 0.00 H new ATOM 671 N LYS A 44 0.768 -3.406 -5.420 1.00 0.00 N ATOM 672 CA LYS A 44 2.018 -4.079 -4.963 1.00 0.00 C ATOM 673 C LYS A 44 3.187 -3.091 -5.094 1.00 0.00 C ATOM 674 O LYS A 44 4.088 -3.069 -4.278 1.00 0.00 O ATOM 675 CB LYS A 44 2.287 -5.321 -5.842 1.00 0.00 C ATOM 676 CG LYS A 44 1.680 -6.575 -5.202 1.00 0.00 C ATOM 677 CD LYS A 44 1.952 -7.782 -6.106 1.00 0.00 C ATOM 678 CE LYS A 44 1.340 -9.039 -5.488 1.00 0.00 C ATOM 679 NZ LYS A 44 1.736 -10.229 -6.293 1.00 0.00 N ATOM 0 H LYS A 44 0.222 -3.920 -6.111 1.00 0.00 H new ATOM 0 HA LYS A 44 1.913 -4.393 -3.925 1.00 0.00 H new ATOM 0 HB2 LYS A 44 1.862 -5.170 -6.834 1.00 0.00 H new ATOM 0 HB3 LYS A 44 3.361 -5.456 -5.972 1.00 0.00 H new ATOM 0 HG2 LYS A 44 2.112 -6.740 -4.215 1.00 0.00 H new ATOM 0 HG3 LYS A 44 0.607 -6.444 -5.063 1.00 0.00 H new ATOM 0 HD2 LYS A 44 1.529 -7.609 -7.096 1.00 0.00 H new ATOM 0 HD3 LYS A 44 3.026 -7.916 -6.237 1.00 0.00 H new ATOM 0 HE2 LYS A 44 1.679 -9.153 -4.458 1.00 0.00 H new ATOM 0 HE3 LYS A 44 0.254 -8.951 -5.458 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 1.321 -11.085 -5.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 1.392 -10.119 -7.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 2.772 -10.315 -6.299 1.00 0.00 H new ATOM 693 N LYS A 45 3.183 -2.280 -6.118 1.00 0.00 N ATOM 694 CA LYS A 45 4.292 -1.307 -6.303 1.00 0.00 C ATOM 695 C LYS A 45 4.205 -0.194 -5.252 1.00 0.00 C ATOM 696 O LYS A 45 5.189 0.181 -4.647 1.00 0.00 O ATOM 697 CB LYS A 45 4.186 -0.695 -7.699 1.00 0.00 C ATOM 698 CG LYS A 45 5.404 0.185 -7.952 1.00 0.00 C ATOM 699 CD LYS A 45 5.440 0.616 -9.424 1.00 0.00 C ATOM 700 CE LYS A 45 4.296 1.594 -9.713 1.00 0.00 C ATOM 701 NZ LYS A 45 4.569 2.307 -10.992 1.00 0.00 N ATOM 0 H LYS A 45 2.457 -2.251 -6.834 1.00 0.00 H new ATOM 0 HA LYS A 45 5.245 -1.823 -6.190 1.00 0.00 H new ATOM 0 HB2 LYS A 45 4.128 -1.482 -8.451 1.00 0.00 H new ATOM 0 HB3 LYS A 45 3.273 -0.106 -7.783 1.00 0.00 H new ATOM 0 HG2 LYS A 45 5.369 1.063 -7.308 1.00 0.00 H new ATOM 0 HG3 LYS A 45 6.315 -0.359 -7.701 1.00 0.00 H new ATOM 0 HD2 LYS A 45 6.397 1.086 -9.650 1.00 0.00 H new ATOM 0 HD3 LYS A 45 5.354 -0.258 -10.069 1.00 0.00 H new ATOM 0 HE2 LYS A 45 3.350 1.056 -9.778 1.00 0.00 H new ATOM 0 HE3 LYS A 45 4.200 2.311 -8.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 3.794 2.972 -11.191 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 5.464 2.832 -10.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 4.640 1.616 -11.766 1.00 0.00 H new ATOM 715 N TYR A 46 3.035 0.340 -5.036 1.00 0.00 N ATOM 716 CA TYR A 46 2.877 1.435 -4.032 1.00 0.00 C ATOM 717 C TYR A 46 3.420 0.972 -2.675 1.00 0.00 C ATOM 718 O TYR A 46 3.870 1.766 -1.870 1.00 0.00 O ATOM 719 CB TYR A 46 1.389 1.786 -3.926 1.00 0.00 C ATOM 720 CG TYR A 46 1.131 2.794 -2.819 1.00 0.00 C ATOM 721 CD1 TYR A 46 1.824 4.014 -2.789 1.00 0.00 C ATOM 722 CD2 TYR A 46 0.174 2.512 -1.828 1.00 0.00 C ATOM 723 CE1 TYR A 46 1.562 4.943 -1.773 1.00 0.00 C ATOM 724 CE2 TYR A 46 -0.084 3.443 -0.814 1.00 0.00 C ATOM 725 CZ TYR A 46 0.610 4.659 -0.787 1.00 0.00 C ATOM 726 OH TYR A 46 0.356 5.576 0.212 1.00 0.00 O ATOM 0 H TYR A 46 2.176 0.065 -5.513 1.00 0.00 H new ATOM 0 HA TYR A 46 3.437 2.318 -4.341 1.00 0.00 H new ATOM 0 HB2 TYR A 46 1.041 2.191 -4.876 1.00 0.00 H new ATOM 0 HB3 TYR A 46 0.813 0.880 -3.736 1.00 0.00 H new ATOM 0 HD1 TYR A 46 2.559 4.237 -3.548 1.00 0.00 H new ATOM 0 HD2 TYR A 46 -0.363 1.575 -1.849 1.00 0.00 H new ATOM 0 HE1 TYR A 46 2.096 5.881 -1.751 1.00 0.00 H new ATOM 0 HE2 TYR A 46 -0.818 3.223 -0.053 1.00 0.00 H new ATOM 0 HH TYR A 46 -0.332 5.222 0.813 1.00 0.00 H new ATOM 736 N ILE A 47 3.394 -0.307 -2.417 1.00 0.00 N ATOM 737 CA ILE A 47 3.922 -0.812 -1.116 1.00 0.00 C ATOM 738 C ILE A 47 5.452 -0.860 -1.187 1.00 0.00 C ATOM 739 O ILE A 47 6.139 -0.663 -0.203 1.00 0.00 O ATOM 740 CB ILE A 47 3.366 -2.215 -0.837 1.00 0.00 C ATOM 741 CG1 ILE A 47 1.865 -2.116 -0.541 1.00 0.00 C ATOM 742 CG2 ILE A 47 4.081 -2.820 0.377 1.00 0.00 C ATOM 743 CD1 ILE A 47 1.255 -3.520 -0.505 1.00 0.00 C ATOM 0 H ILE A 47 3.032 -1.022 -3.047 1.00 0.00 H new ATOM 0 HA ILE A 47 3.613 -0.147 -0.309 1.00 0.00 H new ATOM 0 HB ILE A 47 3.529 -2.849 -1.708 1.00 0.00 H new ATOM 0 HG12 ILE A 47 1.705 -1.614 0.413 1.00 0.00 H new ATOM 0 HG13 ILE A 47 1.372 -1.514 -1.305 1.00 0.00 H new ATOM 0 HG21 ILE A 47 3.685 -3.816 0.573 1.00 0.00 H new ATOM 0 HG22 ILE A 47 5.150 -2.888 0.173 1.00 0.00 H new ATOM 0 HG23 ILE A 47 3.918 -2.186 1.249 1.00 0.00 H new ATOM 0 HD11 ILE A 47 0.188 -3.448 -0.294 1.00 0.00 H new ATOM 0 HD12 ILE A 47 1.402 -4.006 -1.470 1.00 0.00 H new ATOM 0 HD13 ILE A 47 1.740 -4.107 0.275 1.00 0.00 H new ATOM 755 N ALA A 48 5.988 -1.123 -2.348 1.00 0.00 N ATOM 756 CA ALA A 48 7.471 -1.191 -2.489 1.00 0.00 C ATOM 757 C ALA A 48 8.078 0.215 -2.415 1.00 0.00 C ATOM 758 O ALA A 48 9.040 0.449 -1.707 1.00 0.00 O ATOM 759 CB ALA A 48 7.820 -1.822 -3.839 1.00 0.00 C ATOM 0 H ALA A 48 5.463 -1.294 -3.206 1.00 0.00 H new ATOM 0 HA ALA A 48 7.878 -1.795 -1.678 1.00 0.00 H new ATOM 0 HB1 ALA A 48 8.903 -1.874 -3.947 1.00 0.00 H new ATOM 0 HB2 ALA A 48 7.402 -2.827 -3.890 1.00 0.00 H new ATOM 0 HB3 ALA A 48 7.404 -1.215 -4.643 1.00 0.00 H new ATOM 765 N GLU A 49 7.541 1.152 -3.150 1.00 0.00 N ATOM 766 CA GLU A 49 8.112 2.531 -3.126 1.00 0.00 C ATOM 767 C GLU A 49 8.079 3.093 -1.701 1.00 0.00 C ATOM 768 O GLU A 49 9.027 3.708 -1.254 1.00 0.00 O ATOM 769 CB GLU A 49 7.318 3.444 -4.064 1.00 0.00 C ATOM 770 CG GLU A 49 5.901 3.641 -3.527 1.00 0.00 C ATOM 771 CD GLU A 49 5.045 4.333 -4.589 1.00 0.00 C ATOM 772 OE1 GLU A 49 4.825 3.733 -5.628 1.00 0.00 O ATOM 773 OE2 GLU A 49 4.624 5.452 -4.345 1.00 0.00 O ATOM 0 H GLU A 49 6.736 1.024 -3.763 1.00 0.00 H new ATOM 0 HA GLU A 49 9.147 2.487 -3.464 1.00 0.00 H new ATOM 0 HB2 GLU A 49 7.818 4.408 -4.156 1.00 0.00 H new ATOM 0 HB3 GLU A 49 7.280 3.008 -5.062 1.00 0.00 H new ATOM 0 HG2 GLU A 49 5.464 2.678 -3.263 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.926 4.241 -2.617 1.00 0.00 H new ATOM 780 N LEU A 50 7.008 2.896 -0.976 1.00 0.00 N ATOM 781 CA LEU A 50 6.972 3.447 0.419 1.00 0.00 C ATOM 782 C LEU A 50 8.081 2.792 1.248 1.00 0.00 C ATOM 783 O LEU A 50 8.644 3.408 2.131 1.00 0.00 O ATOM 784 CB LEU A 50 5.604 3.208 1.102 1.00 0.00 C ATOM 785 CG LEU A 50 4.555 4.217 0.589 1.00 0.00 C ATOM 786 CD1 LEU A 50 3.173 3.867 1.181 1.00 0.00 C ATOM 787 CD2 LEU A 50 4.946 5.660 0.996 1.00 0.00 C ATOM 0 H LEU A 50 6.174 2.391 -1.276 1.00 0.00 H new ATOM 0 HA LEU A 50 7.126 4.524 0.359 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.265 2.191 0.903 1.00 0.00 H new ATOM 0 HB3 LEU A 50 5.710 3.303 2.183 1.00 0.00 H new ATOM 0 HG LEU A 50 4.514 4.161 -0.499 1.00 0.00 H new ATOM 0 HD11 LEU A 50 2.431 4.579 0.819 1.00 0.00 H new ATOM 0 HD12 LEU A 50 2.890 2.860 0.873 1.00 0.00 H new ATOM 0 HD13 LEU A 50 3.221 3.914 2.269 1.00 0.00 H new ATOM 0 HD21 LEU A 50 4.195 6.358 0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 50 5.002 5.729 2.082 1.00 0.00 H new ATOM 0 HD23 LEU A 50 5.916 5.909 0.566 1.00 0.00 H new ATOM 799 N GLU A 51 8.410 1.556 0.978 1.00 0.00 N ATOM 800 CA GLU A 51 9.491 0.903 1.769 1.00 0.00 C ATOM 801 C GLU A 51 10.816 1.639 1.524 1.00 0.00 C ATOM 802 O GLU A 51 11.672 1.689 2.385 1.00 0.00 O ATOM 803 CB GLU A 51 9.632 -0.572 1.366 1.00 0.00 C ATOM 804 CG GLU A 51 8.464 -1.374 1.937 1.00 0.00 C ATOM 805 CD GLU A 51 8.472 -2.784 1.345 1.00 0.00 C ATOM 806 OE1 GLU A 51 9.186 -3.622 1.871 1.00 0.00 O ATOM 807 OE2 GLU A 51 7.765 -3.002 0.374 1.00 0.00 O ATOM 0 H GLU A 51 7.983 0.978 0.254 1.00 0.00 H new ATOM 0 HA GLU A 51 9.236 0.951 2.828 1.00 0.00 H new ATOM 0 HB2 GLU A 51 9.652 -0.662 0.280 1.00 0.00 H new ATOM 0 HB3 GLU A 51 10.576 -0.972 1.736 1.00 0.00 H new ATOM 0 HG2 GLU A 51 8.541 -1.424 3.023 1.00 0.00 H new ATOM 0 HG3 GLU A 51 7.522 -0.877 1.707 1.00 0.00 H new ATOM 814 N VAL A 52 10.995 2.218 0.360 1.00 0.00 N ATOM 815 CA VAL A 52 12.267 2.951 0.078 1.00 0.00 C ATOM 816 C VAL A 52 12.182 4.374 0.645 1.00 0.00 C ATOM 817 O VAL A 52 13.187 5.019 0.869 1.00 0.00 O ATOM 818 CB VAL A 52 12.504 3.016 -1.437 1.00 0.00 C ATOM 819 CG1 VAL A 52 13.691 3.938 -1.736 1.00 0.00 C ATOM 820 CG2 VAL A 52 12.812 1.614 -1.972 1.00 0.00 C ATOM 0 H VAL A 52 10.318 2.214 -0.403 1.00 0.00 H new ATOM 0 HA VAL A 52 13.095 2.423 0.550 1.00 0.00 H new ATOM 0 HB VAL A 52 11.608 3.405 -1.920 1.00 0.00 H new ATOM 0 HG11 VAL A 52 13.856 3.981 -2.813 1.00 0.00 H new ATOM 0 HG12 VAL A 52 13.478 4.939 -1.361 1.00 0.00 H new ATOM 0 HG13 VAL A 52 14.585 3.550 -1.247 1.00 0.00 H new ATOM 0 HG21 VAL A 52 12.980 1.664 -3.048 1.00 0.00 H new ATOM 0 HG22 VAL A 52 13.706 1.226 -1.483 1.00 0.00 H new ATOM 0 HG23 VAL A 52 11.970 0.953 -1.766 1.00 0.00 H new ATOM 830 N GLN A 53 10.995 4.873 0.876 1.00 0.00 N ATOM 831 CA GLN A 53 10.859 6.258 1.423 1.00 0.00 C ATOM 832 C GLN A 53 10.856 6.187 2.947 1.00 0.00 C ATOM 833 O GLN A 53 10.911 7.192 3.628 1.00 0.00 O ATOM 834 CB GLN A 53 9.550 6.885 0.929 1.00 0.00 C ATOM 835 CG GLN A 53 9.595 7.024 -0.594 1.00 0.00 C ATOM 836 CD GLN A 53 8.287 7.644 -1.091 1.00 0.00 C ATOM 837 OE1 GLN A 53 8.182 8.847 -1.217 1.00 0.00 O ATOM 838 NE2 GLN A 53 7.280 6.866 -1.378 1.00 0.00 N ATOM 0 H GLN A 53 10.116 4.383 0.710 1.00 0.00 H new ATOM 0 HA GLN A 53 11.693 6.873 1.084 1.00 0.00 H new ATOM 0 HB2 GLN A 53 8.703 6.265 1.224 1.00 0.00 H new ATOM 0 HB3 GLN A 53 9.405 7.862 1.390 1.00 0.00 H new ATOM 0 HG2 GLN A 53 10.440 7.647 -0.888 1.00 0.00 H new ATOM 0 HG3 GLN A 53 9.744 6.047 -1.054 1.00 0.00 H new ATOM 0 HE21 GLN A 53 7.370 5.856 -1.272 1.00 0.00 H new ATOM 0 HE22 GLN A 53 6.403 7.268 -1.709 1.00 0.00 H new ATOM 847 N THR A 54 10.787 4.993 3.482 1.00 0.00 N ATOM 848 CA THR A 54 10.774 4.808 4.965 1.00 0.00 C ATOM 849 C THR A 54 11.935 3.876 5.344 1.00 0.00 C ATOM 850 O THR A 54 12.460 3.934 6.438 1.00 0.00 O ATOM 851 CB THR A 54 9.397 4.221 5.359 1.00 0.00 C ATOM 852 OG1 THR A 54 8.649 5.222 6.035 1.00 0.00 O ATOM 853 CG2 THR A 54 9.529 2.996 6.276 1.00 0.00 C ATOM 0 H THR A 54 10.738 4.127 2.945 1.00 0.00 H new ATOM 0 HA THR A 54 10.910 5.748 5.500 1.00 0.00 H new ATOM 0 HB THR A 54 8.896 3.901 4.445 1.00 0.00 H new ATOM 0 HG1 THR A 54 7.774 4.861 6.288 1.00 0.00 H new ATOM 0 HG21 THR A 54 8.537 2.620 6.525 1.00 0.00 H new ATOM 0 HG22 THR A 54 10.094 2.217 5.764 1.00 0.00 H new ATOM 0 HG23 THR A 54 10.049 3.280 7.191 1.00 0.00 H new