USER MOD reduce.3.24.130724 H: found=0, std=0, add=487, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 491 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: B 18 GLN : amide:sc= -0.466 K(o=-0.48,f=-2.5!) USER MOD Set 1.2: B 21 SER OG : rot 179:sc= -0.013 USER MOD Set 2.1: A 18 GLN :FLIP amide:sc= -0.965! C(o=-1.5!,f=-0.96!) USER MOD Set 2.2: A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 5 THR OG1 : rot -35:sc= 1.29 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot -128:sc= 1.26 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.541 USER MOD Single : A 34 THR OG1 : rot 19:sc= 0.452 USER MOD Single : A 37 LYS NZ :NH3+ -165:sc= -0.244 (180deg=-0.672) USER MOD Single : A 42 MET CE :methyl 159:sc= -2.34 (180deg=-5.05!) USER MOD Single : A 46 ASN : amide:sc= -0.0337 X(o=-0.034,f=0) USER MOD Single : B 5 THR OG1 : rot 35:sc= 1.81 USER MOD Single : B 7 TYR OH : rot 180:sc= 0 USER MOD Single : B 12 TYR OH : rot 30:sc= -0.0788 USER MOD Single : B 16 SER OG : rot 180:sc= 0.0147 USER MOD Single : B 17 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 THR OG1 : rot -150:sc= -0.766 USER MOD Single : B 37 LYS NZ :NH3+ 138:sc= 1.02 (180deg=0.132) USER MOD Single : B 42 MET CE :methyl 156:sc= -1.78 (180deg=-3.73!) USER MOD ----------------------------------------------------------------- ATOM 72 N THR A 5 -7.266 1.188 -11.152 1.00 3.14 N ATOM 73 CA THR A 5 -7.067 1.215 -9.720 1.00 3.01 C ATOM 74 C THR A 5 -8.432 0.979 -9.127 1.00 2.85 C ATOM 75 O THR A 5 -9.426 1.061 -9.852 1.00 2.89 O ATOM 76 CB THR A 5 -6.501 2.558 -9.215 1.00 3.29 C ATOM 77 OG1 THR A 5 -7.294 3.650 -9.694 1.00 3.55 O ATOM 78 CG2 THR A 5 -5.056 2.735 -9.647 1.00 3.52 C ATOM 0 HA THR A 5 -6.335 0.462 -9.428 1.00 3.01 H new ATOM 0 HB THR A 5 -6.537 2.548 -8.126 1.00 3.29 H new ATOM 0 HG1 THR A 5 -7.628 3.443 -10.592 1.00 3.55 H new ATOM 0 HG21 THR A 5 -4.680 3.690 -9.278 1.00 3.52 H new ATOM 0 HG22 THR A 5 -4.452 1.925 -9.238 1.00 3.52 H new ATOM 0 HG23 THR A 5 -4.997 2.718 -10.735 1.00 3.52 H new ATOM 86 N LEU A 6 -8.527 0.672 -7.852 1.00 2.72 N ATOM 87 CA LEU A 6 -9.843 0.431 -7.289 1.00 2.62 C ATOM 88 C LEU A 6 -10.742 1.664 -7.414 1.00 2.85 C ATOM 89 O LEU A 6 -11.968 1.563 -7.379 1.00 2.79 O ATOM 90 CB LEU A 6 -9.736 -0.052 -5.862 1.00 2.55 C ATOM 91 CG LEU A 6 -10.163 -1.495 -5.665 1.00 2.31 C ATOM 92 CD1 LEU A 6 -10.142 -1.863 -4.192 1.00 2.37 C ATOM 93 CD2 LEU A 6 -11.544 -1.724 -6.265 1.00 2.25 C ATOM 0 H LEU A 6 -7.744 0.585 -7.204 1.00 2.72 H new ATOM 0 HA LEU A 6 -10.318 -0.362 -7.867 1.00 2.62 H new ATOM 0 HB2 LEU A 6 -8.705 0.060 -5.528 1.00 2.55 H new ATOM 0 HB3 LEU A 6 -10.348 0.587 -5.226 1.00 2.55 H new ATOM 0 HG LEU A 6 -9.454 -2.142 -6.182 1.00 2.31 H new ATOM 0 HD11 LEU A 6 -10.451 -2.901 -4.072 1.00 2.37 H new ATOM 0 HD12 LEU A 6 -9.133 -1.737 -3.800 1.00 2.37 H new ATOM 0 HD13 LEU A 6 -10.827 -1.215 -3.645 1.00 2.37 H new ATOM 0 HD21 LEU A 6 -11.837 -2.763 -6.116 1.00 2.25 H new ATOM 0 HD22 LEU A 6 -12.266 -1.070 -5.777 1.00 2.25 H new ATOM 0 HD23 LEU A 6 -11.518 -1.503 -7.332 1.00 2.25 H new ATOM 105 N TYR A 7 -10.112 2.819 -7.579 1.00 3.13 N ATOM 106 CA TYR A 7 -10.819 4.093 -7.739 1.00 3.41 C ATOM 107 C TYR A 7 -11.631 4.111 -9.032 1.00 3.42 C ATOM 108 O TYR A 7 -12.749 4.628 -9.084 1.00 3.50 O ATOM 109 CB TYR A 7 -9.829 5.258 -7.791 1.00 3.74 C ATOM 110 CG TYR A 7 -9.214 5.633 -6.470 1.00 3.86 C ATOM 111 CD1 TYR A 7 -10.016 6.016 -5.406 1.00 3.98 C ATOM 112 CD2 TYR A 7 -7.841 5.578 -6.275 1.00 3.89 C ATOM 113 CE1 TYR A 7 -9.471 6.342 -4.183 1.00 4.16 C ATOM 114 CE2 TYR A 7 -7.287 5.897 -5.050 1.00 4.04 C ATOM 115 CZ TYR A 7 -8.054 6.373 -4.061 1.00 4.20 C ATOM 116 OH TYR A 7 -7.561 6.594 -2.789 1.00 4.39 O ATOM 0 H TYR A 7 -9.096 2.905 -7.606 1.00 3.13 H new ATOM 0 HA TYR A 7 -11.483 4.199 -6.881 1.00 3.41 H new ATOM 0 HB2 TYR A 7 -9.030 5.004 -8.487 1.00 3.74 H new ATOM 0 HB3 TYR A 7 -10.340 6.131 -8.197 1.00 3.74 H new ATOM 0 HD1 TYR A 7 -11.087 6.060 -5.538 1.00 3.98 H new ATOM 0 HD2 TYR A 7 -7.198 5.282 -7.091 1.00 3.89 H new ATOM 0 HE1 TYR A 7 -10.104 6.568 -3.338 1.00 4.16 H new ATOM 0 HE2 TYR A 7 -6.228 5.761 -4.889 1.00 4.04 H new ATOM 0 HH TYR A 7 -6.581 6.596 -2.814 1.00 4.39 H new ATOM 126 N ASP A 8 -11.038 3.524 -10.060 1.00 3.37 N ATOM 127 CA ASP A 8 -11.605 3.468 -11.403 1.00 3.45 C ATOM 128 C ASP A 8 -12.864 2.639 -11.418 1.00 3.21 C ATOM 129 O ASP A 8 -13.883 3.043 -11.978 1.00 3.31 O ATOM 130 CB ASP A 8 -10.577 2.882 -12.371 1.00 3.49 C ATOM 131 CG ASP A 8 -9.398 3.802 -12.608 1.00 3.79 C ATOM 132 OD1 ASP A 8 -9.565 4.831 -13.293 1.00 4.13 O ATOM 133 OD2 ASP A 8 -8.298 3.488 -12.105 1.00 3.72 O ATOM 0 H ASP A 8 -10.131 3.063 -9.985 1.00 3.37 H new ATOM 0 HA ASP A 8 -11.861 4.480 -11.717 1.00 3.45 H new ATOM 0 HB2 ASP A 8 -10.216 1.932 -11.978 1.00 3.49 H new ATOM 0 HB3 ASP A 8 -11.062 2.669 -13.323 1.00 3.49 H new ATOM 138 N VAL A 9 -12.798 1.487 -10.775 1.00 2.91 N ATOM 139 CA VAL A 9 -13.925 0.593 -10.719 1.00 2.70 C ATOM 140 C VAL A 9 -15.018 1.235 -9.903 1.00 2.72 C ATOM 141 O VAL A 9 -16.192 1.157 -10.228 1.00 2.70 O ATOM 142 CB VAL A 9 -13.529 -0.742 -10.082 1.00 2.43 C ATOM 143 CG1 VAL A 9 -14.738 -1.630 -9.924 1.00 2.28 C ATOM 144 CG2 VAL A 9 -12.456 -1.430 -10.905 1.00 2.45 C ATOM 0 H VAL A 9 -11.968 1.153 -10.284 1.00 2.91 H new ATOM 0 HA VAL A 9 -14.274 0.400 -11.733 1.00 2.70 H new ATOM 0 HB VAL A 9 -13.119 -0.544 -9.091 1.00 2.43 H new ATOM 0 HG11 VAL A 9 -14.439 -2.575 -9.470 1.00 2.28 H new ATOM 0 HG12 VAL A 9 -15.471 -1.137 -9.286 1.00 2.28 H new ATOM 0 HG13 VAL A 9 -15.179 -1.821 -10.902 1.00 2.28 H new ATOM 0 HG21 VAL A 9 -12.188 -2.377 -10.436 1.00 2.45 H new ATOM 0 HG22 VAL A 9 -12.833 -1.617 -11.911 1.00 2.45 H new ATOM 0 HG23 VAL A 9 -11.575 -0.791 -10.961 1.00 2.45 H new ATOM 154 N ALA A 10 -14.592 1.890 -8.847 1.00 2.80 N ATOM 155 CA ALA A 10 -15.499 2.569 -7.939 1.00 2.91 C ATOM 156 C ALA A 10 -16.310 3.632 -8.666 1.00 3.14 C ATOM 157 O ALA A 10 -17.537 3.681 -8.552 1.00 3.12 O ATOM 158 CB ALA A 10 -14.691 3.171 -6.804 1.00 3.09 C ATOM 0 H ALA A 10 -13.608 1.969 -8.590 1.00 2.80 H new ATOM 0 HA ALA A 10 -16.212 1.852 -7.533 1.00 2.91 H new ATOM 0 HB1 ALA A 10 -15.360 3.685 -6.114 1.00 3.09 H new ATOM 0 HB2 ALA A 10 -14.161 2.379 -6.274 1.00 3.09 H new ATOM 0 HB3 ALA A 10 -13.970 3.882 -7.208 1.00 3.09 H new ATOM 164 N GLU A 11 -15.629 4.433 -9.462 1.00 3.37 N ATOM 165 CA GLU A 11 -16.282 5.506 -10.199 1.00 3.64 C ATOM 166 C GLU A 11 -17.206 4.906 -11.246 1.00 3.52 C ATOM 167 O GLU A 11 -18.377 5.274 -11.352 1.00 3.57 O ATOM 168 CB GLU A 11 -15.233 6.458 -10.817 1.00 3.95 C ATOM 169 CG GLU A 11 -15.305 6.634 -12.335 1.00 4.31 C ATOM 170 CD GLU A 11 -16.449 7.525 -12.788 1.00 4.89 C ATOM 171 OE1 GLU A 11 -16.891 8.382 -11.995 1.00 5.23 O ATOM 172 OE2 GLU A 11 -16.910 7.374 -13.937 1.00 5.24 O ATOM 0 H GLU A 11 -14.623 4.364 -9.617 1.00 3.37 H new ATOM 0 HA GLU A 11 -16.887 6.107 -9.520 1.00 3.64 H new ATOM 0 HB2 GLU A 11 -15.340 7.438 -10.351 1.00 3.95 H new ATOM 0 HB3 GLU A 11 -14.240 6.090 -10.560 1.00 3.95 H new ATOM 0 HG2 GLU A 11 -14.364 7.056 -12.689 1.00 4.31 H new ATOM 0 HG3 GLU A 11 -15.411 5.655 -12.802 1.00 4.31 H new ATOM 179 N TYR A 12 -16.666 3.970 -12.005 1.00 3.40 N ATOM 180 CA TYR A 12 -17.405 3.302 -13.053 1.00 3.35 C ATOM 181 C TYR A 12 -18.612 2.544 -12.500 1.00 3.08 C ATOM 182 O TYR A 12 -19.631 2.409 -13.179 1.00 3.11 O ATOM 183 CB TYR A 12 -16.478 2.341 -13.780 1.00 3.31 C ATOM 184 CG TYR A 12 -17.099 1.706 -14.989 1.00 3.39 C ATOM 185 CD1 TYR A 12 -17.497 2.489 -16.053 1.00 3.70 C ATOM 186 CD2 TYR A 12 -17.288 0.336 -15.066 1.00 3.19 C ATOM 187 CE1 TYR A 12 -18.070 1.932 -17.172 1.00 3.82 C ATOM 188 CE2 TYR A 12 -17.861 -0.239 -16.181 1.00 3.34 C ATOM 189 CZ TYR A 12 -18.239 0.506 -17.211 1.00 3.64 C ATOM 190 OH TYR A 12 -18.823 -0.018 -18.344 1.00 3.82 O ATOM 0 H TYR A 12 -15.701 3.653 -11.910 1.00 3.40 H new ATOM 0 HA TYR A 12 -17.781 4.057 -13.743 1.00 3.35 H new ATOM 0 HB2 TYR A 12 -15.578 2.877 -14.083 1.00 3.31 H new ATOM 0 HB3 TYR A 12 -16.165 1.558 -13.089 1.00 3.31 H new ATOM 0 HD1 TYR A 12 -17.356 3.559 -16.006 1.00 3.70 H new ATOM 0 HD2 TYR A 12 -16.982 -0.291 -14.241 1.00 3.19 H new ATOM 0 HE1 TYR A 12 -18.385 2.550 -18.000 1.00 3.82 H new ATOM 0 HE2 TYR A 12 -18.004 -1.309 -16.216 1.00 3.34 H new ATOM 0 HH TYR A 12 -19.570 -0.599 -18.088 1.00 3.82 H new ATOM 200 N ALA A 13 -18.509 2.069 -11.263 1.00 2.87 N ATOM 201 CA ALA A 13 -19.599 1.320 -10.660 1.00 2.66 C ATOM 202 C ALA A 13 -20.637 2.286 -10.115 1.00 2.78 C ATOM 203 O ALA A 13 -21.821 1.971 -10.004 1.00 2.70 O ATOM 204 CB ALA A 13 -19.072 0.453 -9.545 1.00 2.47 C ATOM 0 H ALA A 13 -17.690 2.189 -10.666 1.00 2.87 H new ATOM 0 HA ALA A 13 -20.059 0.683 -11.416 1.00 2.66 H new ATOM 0 HB1 ALA A 13 -19.895 -0.105 -9.098 1.00 2.47 H new ATOM 0 HB2 ALA A 13 -18.335 -0.244 -9.944 1.00 2.47 H new ATOM 0 HB3 ALA A 13 -18.605 1.080 -8.786 1.00 2.47 H new ATOM 210 N GLY A 14 -20.161 3.469 -9.767 1.00 3.02 N ATOM 211 CA GLY A 14 -21.018 4.504 -9.254 1.00 3.22 C ATOM 212 C GLY A 14 -21.133 4.393 -7.767 1.00 3.21 C ATOM 213 O GLY A 14 -22.189 4.632 -7.182 1.00 3.28 O ATOM 0 H GLY A 14 -19.177 3.730 -9.834 1.00 3.02 H new ATOM 0 HA2 GLY A 14 -20.619 5.482 -9.523 1.00 3.22 H new ATOM 0 HA3 GLY A 14 -22.006 4.427 -9.709 1.00 3.22 H new ATOM 217 N VAL A 15 -20.040 3.970 -7.170 1.00 3.16 N ATOM 218 CA VAL A 15 -19.964 3.768 -5.741 1.00 3.22 C ATOM 219 C VAL A 15 -18.632 4.232 -5.205 1.00 3.39 C ATOM 220 O VAL A 15 -17.621 4.160 -5.897 1.00 3.33 O ATOM 221 CB VAL A 15 -20.190 2.304 -5.383 1.00 2.96 C ATOM 222 CG1 VAL A 15 -21.664 2.009 -5.371 1.00 2.89 C ATOM 223 CG2 VAL A 15 -19.502 1.427 -6.390 1.00 2.72 C ATOM 0 H VAL A 15 -19.175 3.756 -7.666 1.00 3.16 H new ATOM 0 HA VAL A 15 -20.753 4.362 -5.280 1.00 3.22 H new ATOM 0 HB VAL A 15 -19.777 2.105 -4.394 1.00 2.96 H new ATOM 0 HG11 VAL A 15 -21.823 0.962 -5.115 1.00 2.89 H new ATOM 0 HG12 VAL A 15 -22.156 2.642 -4.632 1.00 2.89 H new ATOM 0 HG13 VAL A 15 -22.083 2.209 -6.357 1.00 2.89 H new ATOM 0 HG21 VAL A 15 -19.665 0.380 -6.132 1.00 2.72 H new ATOM 0 HG22 VAL A 15 -19.908 1.624 -7.382 1.00 2.72 H new ATOM 0 HG23 VAL A 15 -18.433 1.639 -6.387 1.00 2.72 H new ATOM 233 N SER A 16 -18.640 4.736 -3.993 1.00 3.63 N ATOM 234 CA SER A 16 -17.422 5.226 -3.377 1.00 3.82 C ATOM 235 C SER A 16 -16.350 4.151 -3.377 1.00 3.58 C ATOM 236 O SER A 16 -16.635 2.952 -3.313 1.00 3.34 O ATOM 237 CB SER A 16 -17.680 5.717 -1.958 1.00 4.13 C ATOM 238 OG SER A 16 -18.727 6.672 -1.936 1.00 4.34 O ATOM 0 H SER A 16 -19.474 4.819 -3.412 1.00 3.63 H new ATOM 0 HA SER A 16 -17.068 6.071 -3.968 1.00 3.82 H new ATOM 0 HB2 SER A 16 -17.939 4.873 -1.318 1.00 4.13 H new ATOM 0 HB3 SER A 16 -16.771 6.159 -1.551 1.00 4.13 H new ATOM 0 HG SER A 16 -18.877 6.972 -1.015 1.00 4.34 H new ATOM 244 N TYR A 17 -15.126 4.610 -3.446 1.00 3.68 N ATOM 245 CA TYR A 17 -13.951 3.756 -3.473 1.00 3.49 C ATOM 246 C TYR A 17 -13.970 2.715 -2.367 1.00 3.42 C ATOM 247 O TYR A 17 -13.805 1.520 -2.615 1.00 3.16 O ATOM 248 CB TYR A 17 -12.733 4.642 -3.295 1.00 3.71 C ATOM 249 CG TYR A 17 -11.467 3.867 -3.149 1.00 3.56 C ATOM 250 CD1 TYR A 17 -10.941 3.142 -4.205 1.00 3.31 C ATOM 251 CD2 TYR A 17 -10.795 3.870 -1.950 1.00 3.69 C ATOM 252 CE1 TYR A 17 -9.770 2.434 -4.058 1.00 3.18 C ATOM 253 CE2 TYR A 17 -9.636 3.174 -1.790 1.00 3.55 C ATOM 254 CZ TYR A 17 -9.129 2.419 -2.910 1.00 3.28 C ATOM 255 OH TYR A 17 -7.946 1.752 -2.683 1.00 3.16 O ATOM 0 H TYR A 17 -14.907 5.605 -3.486 1.00 3.68 H new ATOM 0 HA TYR A 17 -13.931 3.221 -4.423 1.00 3.49 H new ATOM 0 HB2 TYR A 17 -12.647 5.310 -4.152 1.00 3.71 H new ATOM 0 HB3 TYR A 17 -12.872 5.270 -2.415 1.00 3.71 H new ATOM 0 HD1 TYR A 17 -11.455 3.132 -5.155 1.00 3.31 H new ATOM 0 HD2 TYR A 17 -11.194 4.435 -1.120 1.00 3.69 H new ATOM 0 HE1 TYR A 17 -9.372 1.883 -4.897 1.00 3.18 H new ATOM 0 HE2 TYR A 17 -9.109 3.187 -0.847 1.00 3.55 H new ATOM 0 HH TYR A 17 -7.665 1.891 -1.754 1.00 3.16 H new ATOM 265 N GLN A 18 -14.196 3.179 -1.157 1.00 3.70 N ATOM 266 CA GLN A 18 -14.211 2.313 0.010 1.00 3.76 C ATOM 267 C GLN A 18 -15.325 1.271 -0.053 1.00 3.60 C ATOM 268 O GLN A 18 -15.197 0.187 0.520 1.00 3.59 O ATOM 269 CB GLN A 18 -14.329 3.162 1.270 1.00 4.16 C ATOM 270 CG GLN A 18 -13.212 2.914 2.262 1.00 4.57 C ATOM 271 CD GLN A 18 -11.861 2.761 1.590 1.00 5.01 C ATOM 272 OE1 GLN A 18 -11.478 1.526 1.301 1.00 5.50 O flip ATOM 273 NE2 GLN A 18 -11.170 3.743 1.334 1.00 5.22 N flip ATOM 0 H GLN A 18 -14.374 4.162 -0.951 1.00 3.70 H new ATOM 0 HA GLN A 18 -13.273 1.759 0.031 1.00 3.76 H new ATOM 0 HB2 GLN A 18 -14.332 4.216 0.992 1.00 4.16 H new ATOM 0 HB3 GLN A 18 -15.286 2.957 1.751 1.00 4.16 H new ATOM 0 HG2 GLN A 18 -13.170 3.741 2.971 1.00 4.57 H new ATOM 0 HG3 GLN A 18 -13.433 2.014 2.835 1.00 4.57 H new ATOM 0 HE21 GLN A 18 -11.503 4.677 1.573 1.00 5.22 H new ATOM 0 HE22 GLN A 18 -10.263 3.625 0.882 1.00 5.22 H new ATOM 282 N THR A 19 -16.399 1.595 -0.752 1.00 3.52 N ATOM 283 CA THR A 19 -17.527 0.695 -0.898 1.00 3.39 C ATOM 284 C THR A 19 -17.115 -0.576 -1.634 1.00 3.07 C ATOM 285 O THR A 19 -17.165 -1.671 -1.074 1.00 3.08 O ATOM 286 CB THR A 19 -18.662 1.406 -1.668 1.00 3.36 C ATOM 287 OG1 THR A 19 -18.820 2.733 -1.149 1.00 3.65 O ATOM 288 CG2 THR A 19 -19.972 0.655 -1.558 1.00 3.31 C ATOM 0 H THR A 19 -16.512 2.487 -1.233 1.00 3.52 H new ATOM 0 HA THR A 19 -17.880 0.416 0.095 1.00 3.39 H new ATOM 0 HB THR A 19 -18.390 1.441 -2.723 1.00 3.36 H new ATOM 0 HG1 THR A 19 -19.538 3.191 -1.634 1.00 3.65 H new ATOM 0 HG21 THR A 19 -20.744 1.188 -2.113 1.00 3.31 H new ATOM 0 HG22 THR A 19 -19.853 -0.346 -1.972 1.00 3.31 H new ATOM 0 HG23 THR A 19 -20.263 0.582 -0.510 1.00 3.31 H new ATOM 296 N VAL A 20 -16.674 -0.422 -2.873 1.00 2.85 N ATOM 297 CA VAL A 20 -16.266 -1.556 -3.686 1.00 2.58 C ATOM 298 C VAL A 20 -14.979 -2.183 -3.161 1.00 2.57 C ATOM 299 O VAL A 20 -14.752 -3.383 -3.324 1.00 2.46 O ATOM 300 CB VAL A 20 -16.168 -1.185 -5.185 1.00 2.42 C ATOM 301 CG1 VAL A 20 -16.654 0.230 -5.422 1.00 2.61 C ATOM 302 CG2 VAL A 20 -14.780 -1.341 -5.766 1.00 2.31 C ATOM 0 H VAL A 20 -16.590 0.482 -3.339 1.00 2.85 H new ATOM 0 HA VAL A 20 -17.046 -2.313 -3.605 1.00 2.58 H new ATOM 0 HB VAL A 20 -16.811 -1.898 -5.701 1.00 2.42 H new ATOM 0 HG11 VAL A 20 -16.576 0.469 -6.483 1.00 2.61 H new ATOM 0 HG12 VAL A 20 -17.694 0.315 -5.107 1.00 2.61 H new ATOM 0 HG13 VAL A 20 -16.042 0.926 -4.848 1.00 2.61 H new ATOM 0 HG21 VAL A 20 -14.793 -1.062 -6.820 1.00 2.31 H new ATOM 0 HG22 VAL A 20 -14.086 -0.695 -5.228 1.00 2.31 H new ATOM 0 HG23 VAL A 20 -14.460 -2.378 -5.669 1.00 2.31 H new ATOM 312 N SER A 21 -14.142 -1.370 -2.537 1.00 2.73 N ATOM 313 CA SER A 21 -12.903 -1.859 -1.951 1.00 2.74 C ATOM 314 C SER A 21 -13.226 -2.947 -0.928 1.00 2.85 C ATOM 315 O SER A 21 -12.615 -4.018 -0.921 1.00 2.78 O ATOM 316 CB SER A 21 -12.130 -0.706 -1.293 1.00 2.97 C ATOM 317 OG SER A 21 -10.990 -1.168 -0.586 1.00 3.19 O ATOM 0 H SER A 21 -14.297 -0.368 -2.423 1.00 2.73 H new ATOM 0 HA SER A 21 -12.273 -2.281 -2.734 1.00 2.74 H new ATOM 0 HB2 SER A 21 -11.819 0.005 -2.058 1.00 2.97 H new ATOM 0 HB3 SER A 21 -12.789 -0.171 -0.609 1.00 2.97 H new ATOM 0 HG SER A 21 -10.524 -0.406 -0.183 1.00 3.19 H new ATOM 323 N ARG A 22 -14.223 -2.671 -0.091 1.00 3.06 N ATOM 324 CA ARG A 22 -14.653 -3.610 0.935 1.00 3.25 C ATOM 325 C ARG A 22 -15.358 -4.797 0.293 1.00 3.12 C ATOM 326 O ARG A 22 -15.412 -5.882 0.863 1.00 3.25 O ATOM 327 CB ARG A 22 -15.560 -2.904 1.957 1.00 3.54 C ATOM 328 CG ARG A 22 -17.037 -3.250 1.843 1.00 3.73 C ATOM 329 CD ARG A 22 -17.798 -2.829 3.087 1.00 3.83 C ATOM 330 NE ARG A 22 -17.406 -3.617 4.260 1.00 3.92 N ATOM 331 CZ ARG A 22 -17.545 -3.210 5.523 1.00 4.17 C ATOM 332 NH1 ARG A 22 -18.059 -2.013 5.789 1.00 4.31 N ATOM 333 NH2 ARG A 22 -17.168 -4.000 6.520 1.00 4.44 N ATOM 0 H ARG A 22 -14.750 -1.798 -0.106 1.00 3.06 H new ATOM 0 HA ARG A 22 -13.779 -3.984 1.468 1.00 3.25 H new ATOM 0 HB2 ARG A 22 -15.218 -3.156 2.961 1.00 3.54 H new ATOM 0 HB3 ARG A 22 -15.443 -1.826 1.842 1.00 3.54 H new ATOM 0 HG2 ARG A 22 -17.462 -2.756 0.969 1.00 3.73 H new ATOM 0 HG3 ARG A 22 -17.151 -4.323 1.690 1.00 3.73 H new ATOM 0 HD2 ARG A 22 -17.618 -1.772 3.283 1.00 3.83 H new ATOM 0 HD3 ARG A 22 -18.868 -2.943 2.914 1.00 3.83 H new ATOM 0 HE ARG A 22 -17.000 -4.539 4.099 1.00 3.92 H new ATOM 0 HH11 ARG A 22 -18.349 -1.401 5.026 1.00 4.31 H new ATOM 0 HH12 ARG A 22 -18.163 -1.706 6.756 1.00 4.31 H new ATOM 0 HH21 ARG A 22 -16.772 -4.919 6.321 1.00 4.44 H new ATOM 0 HH22 ARG A 22 -17.274 -3.689 7.486 1.00 4.44 H new ATOM 347 N VAL A 23 -15.891 -4.573 -0.900 1.00 2.91 N ATOM 348 CA VAL A 23 -16.581 -5.608 -1.639 1.00 2.82 C ATOM 349 C VAL A 23 -15.586 -6.698 -2.022 1.00 2.72 C ATOM 350 O VAL A 23 -15.801 -7.880 -1.753 1.00 2.86 O ATOM 351 CB VAL A 23 -17.236 -5.014 -2.907 1.00 2.62 C ATOM 352 CG1 VAL A 23 -17.719 -6.101 -3.846 1.00 2.56 C ATOM 353 CG2 VAL A 23 -18.377 -4.076 -2.539 1.00 2.76 C ATOM 0 H VAL A 23 -15.855 -3.672 -1.376 1.00 2.91 H new ATOM 0 HA VAL A 23 -17.366 -6.036 -1.015 1.00 2.82 H new ATOM 0 HB VAL A 23 -16.472 -4.439 -3.431 1.00 2.62 H new ATOM 0 HG11 VAL A 23 -18.174 -5.646 -4.726 1.00 2.56 H new ATOM 0 HG12 VAL A 23 -16.875 -6.719 -4.152 1.00 2.56 H new ATOM 0 HG13 VAL A 23 -18.456 -6.721 -3.336 1.00 2.56 H new ATOM 0 HG21 VAL A 23 -18.822 -3.671 -3.448 1.00 2.76 H new ATOM 0 HG22 VAL A 23 -19.133 -4.625 -1.978 1.00 2.76 H new ATOM 0 HG23 VAL A 23 -17.994 -3.259 -1.927 1.00 2.76 H new ATOM 363 N VAL A 24 -14.480 -6.272 -2.626 1.00 2.54 N ATOM 364 CA VAL A 24 -13.416 -7.182 -3.033 1.00 2.46 C ATOM 365 C VAL A 24 -12.731 -7.808 -1.810 1.00 2.68 C ATOM 366 O VAL A 24 -12.132 -8.881 -1.898 1.00 2.72 O ATOM 367 CB VAL A 24 -12.361 -6.455 -3.916 1.00 2.28 C ATOM 368 CG1 VAL A 24 -11.189 -7.368 -4.234 1.00 2.42 C ATOM 369 CG2 VAL A 24 -12.993 -5.939 -5.207 1.00 2.15 C ATOM 0 H VAL A 24 -14.298 -5.293 -2.846 1.00 2.54 H new ATOM 0 HA VAL A 24 -13.874 -7.976 -3.623 1.00 2.46 H new ATOM 0 HB VAL A 24 -11.987 -5.603 -3.348 1.00 2.28 H new ATOM 0 HG11 VAL A 24 -10.468 -6.833 -4.852 1.00 2.42 H new ATOM 0 HG12 VAL A 24 -10.710 -7.681 -3.307 1.00 2.42 H new ATOM 0 HG13 VAL A 24 -11.547 -8.246 -4.772 1.00 2.42 H new ATOM 0 HG21 VAL A 24 -12.235 -5.435 -5.807 1.00 2.15 H new ATOM 0 HG22 VAL A 24 -13.404 -6.776 -5.771 1.00 2.15 H new ATOM 0 HG23 VAL A 24 -13.791 -5.237 -4.966 1.00 2.15 H new ATOM 508 N THR A 34 -25.118 -3.258 -5.583 1.00 2.54 N ATOM 509 CA THR A 34 -23.821 -2.679 -5.368 1.00 2.50 C ATOM 510 C THR A 34 -22.711 -3.632 -5.763 1.00 2.40 C ATOM 511 O THR A 34 -21.826 -3.274 -6.527 1.00 2.28 O ATOM 512 CB THR A 34 -23.630 -2.293 -3.912 1.00 2.73 C ATOM 513 OG1 THR A 34 -24.861 -1.781 -3.391 1.00 2.86 O ATOM 514 CG2 THR A 34 -22.525 -1.263 -3.809 1.00 2.75 C ATOM 0 HA THR A 34 -23.770 -1.789 -5.996 1.00 2.50 H new ATOM 0 HB THR A 34 -23.345 -3.166 -3.325 1.00 2.73 H new ATOM 0 HG1 THR A 34 -25.602 -2.063 -3.966 1.00 2.86 H new ATOM 0 HG21 THR A 34 -22.385 -0.983 -2.765 1.00 2.75 H new ATOM 0 HG22 THR A 34 -21.598 -1.683 -4.200 1.00 2.75 H new ATOM 0 HG23 THR A 34 -22.795 -0.380 -4.388 1.00 2.75 H new ATOM 522 N ARG A 35 -22.774 -4.848 -5.258 1.00 2.51 N ATOM 523 CA ARG A 35 -21.747 -5.833 -5.547 1.00 2.50 C ATOM 524 C ARG A 35 -21.647 -6.070 -7.041 1.00 2.38 C ATOM 525 O ARG A 35 -20.561 -6.074 -7.601 1.00 2.33 O ATOM 526 CB ARG A 35 -22.053 -7.151 -4.852 1.00 2.77 C ATOM 527 CG ARG A 35 -22.155 -7.033 -3.349 1.00 2.94 C ATOM 528 CD ARG A 35 -22.609 -8.342 -2.723 1.00 3.35 C ATOM 529 NE ARG A 35 -23.683 -8.976 -3.500 1.00 3.39 N ATOM 530 CZ ARG A 35 -24.808 -9.466 -2.977 1.00 3.73 C ATOM 531 NH1 ARG A 35 -25.030 -9.396 -1.669 1.00 4.16 N ATOM 532 NH2 ARG A 35 -25.718 -10.016 -3.775 1.00 3.92 N ATOM 0 H ARG A 35 -23.522 -5.178 -4.648 1.00 2.51 H new ATOM 0 HA ARG A 35 -20.798 -5.445 -5.176 1.00 2.50 H new ATOM 0 HB2 ARG A 35 -22.990 -7.548 -5.241 1.00 2.77 H new ATOM 0 HB3 ARG A 35 -21.274 -7.872 -5.099 1.00 2.77 H new ATOM 0 HG2 ARG A 35 -21.187 -6.747 -2.938 1.00 2.94 H new ATOM 0 HG3 ARG A 35 -22.858 -6.241 -3.091 1.00 2.94 H new ATOM 0 HD2 ARG A 35 -21.761 -9.024 -2.651 1.00 3.35 H new ATOM 0 HD3 ARG A 35 -22.956 -8.157 -1.706 1.00 3.35 H new ATOM 0 HE ARG A 35 -23.560 -9.046 -4.510 1.00 3.39 H new ATOM 0 HH11 ARG A 35 -24.337 -8.965 -1.057 1.00 4.16 H new ATOM 0 HH12 ARG A 35 -25.893 -9.773 -1.277 1.00 4.16 H new ATOM 0 HH21 ARG A 35 -25.554 -10.061 -4.781 1.00 3.92 H new ATOM 0 HH22 ARG A 35 -26.580 -10.393 -3.382 1.00 3.92 H new ATOM 546 N GLU A 36 -22.793 -6.244 -7.675 1.00 2.39 N ATOM 547 CA GLU A 36 -22.841 -6.493 -9.105 1.00 2.38 C ATOM 548 C GLU A 36 -22.400 -5.264 -9.889 1.00 2.27 C ATOM 549 O GLU A 36 -21.870 -5.391 -10.985 1.00 2.33 O ATOM 550 CB GLU A 36 -24.227 -6.976 -9.551 1.00 2.47 C ATOM 551 CG GLU A 36 -25.390 -6.185 -8.981 1.00 2.59 C ATOM 552 CD GLU A 36 -26.669 -6.997 -8.931 1.00 3.03 C ATOM 553 OE1 GLU A 36 -26.818 -7.825 -8.011 1.00 3.55 O ATOM 554 OE2 GLU A 36 -27.535 -6.812 -9.813 1.00 3.21 O ATOM 0 H GLU A 36 -23.706 -6.217 -7.220 1.00 2.39 H new ATOM 0 HA GLU A 36 -22.137 -7.297 -9.322 1.00 2.38 H new ATOM 0 HB2 GLU A 36 -24.277 -6.936 -10.639 1.00 2.47 H new ATOM 0 HB3 GLU A 36 -24.342 -8.021 -9.264 1.00 2.47 H new ATOM 0 HG2 GLU A 36 -25.138 -5.846 -7.976 1.00 2.59 H new ATOM 0 HG3 GLU A 36 -25.552 -5.294 -9.587 1.00 2.59 H new ATOM 561 N LYS A 37 -22.611 -4.073 -9.329 1.00 2.21 N ATOM 562 CA LYS A 37 -22.202 -2.852 -10.009 1.00 2.23 C ATOM 563 C LYS A 37 -20.684 -2.702 -9.921 1.00 2.19 C ATOM 564 O LYS A 37 -20.038 -2.343 -10.904 1.00 2.26 O ATOM 565 CB LYS A 37 -22.944 -1.619 -9.457 1.00 2.31 C ATOM 566 CG LYS A 37 -22.256 -0.900 -8.304 1.00 2.44 C ATOM 567 CD LYS A 37 -23.240 -0.073 -7.486 1.00 2.48 C ATOM 568 CE LYS A 37 -24.089 0.824 -8.366 1.00 2.57 C ATOM 569 NZ LYS A 37 -24.156 2.224 -7.855 1.00 2.84 N ATOM 0 H LYS A 37 -23.055 -3.932 -8.422 1.00 2.21 H new ATOM 0 HA LYS A 37 -22.478 -2.923 -11.061 1.00 2.23 H new ATOM 0 HB2 LYS A 37 -23.087 -0.909 -10.271 1.00 2.31 H new ATOM 0 HB3 LYS A 37 -23.935 -1.931 -9.128 1.00 2.31 H new ATOM 0 HG2 LYS A 37 -21.770 -1.631 -7.658 1.00 2.44 H new ATOM 0 HG3 LYS A 37 -21.473 -0.251 -8.696 1.00 2.44 H new ATOM 0 HD2 LYS A 37 -23.887 -0.738 -6.914 1.00 2.48 H new ATOM 0 HD3 LYS A 37 -22.693 0.536 -6.766 1.00 2.48 H new ATOM 0 HE2 LYS A 37 -23.681 0.828 -9.377 1.00 2.57 H new ATOM 0 HE3 LYS A 37 -25.097 0.415 -8.431 1.00 2.57 H new ATOM 0 HZ1 LYS A 37 -24.933 2.729 -8.327 1.00 2.84 H new ATOM 0 HZ2 LYS A 37 -24.325 2.211 -6.829 1.00 2.84 H new ATOM 0 HZ3 LYS A 37 -23.257 2.709 -8.052 1.00 2.84 H new ATOM 583 N VAL A 38 -20.108 -2.999 -8.750 1.00 2.13 N ATOM 584 CA VAL A 38 -18.657 -2.934 -8.591 1.00 2.10 C ATOM 585 C VAL A 38 -18.034 -4.055 -9.416 1.00 2.10 C ATOM 586 O VAL A 38 -17.051 -3.850 -10.127 1.00 2.14 O ATOM 587 CB VAL A 38 -18.218 -3.029 -7.113 1.00 2.11 C ATOM 588 CG1 VAL A 38 -19.136 -2.207 -6.230 1.00 2.26 C ATOM 589 CG2 VAL A 38 -18.147 -4.459 -6.624 1.00 2.12 C ATOM 0 H VAL A 38 -20.618 -3.282 -7.913 1.00 2.13 H new ATOM 0 HA VAL A 38 -18.310 -1.963 -8.945 1.00 2.10 H new ATOM 0 HB VAL A 38 -17.209 -2.620 -7.052 1.00 2.11 H new ATOM 0 HG11 VAL A 38 -18.811 -2.287 -5.193 1.00 2.26 H new ATOM 0 HG12 VAL A 38 -19.102 -1.163 -6.542 1.00 2.26 H new ATOM 0 HG13 VAL A 38 -20.156 -2.579 -6.320 1.00 2.26 H new ATOM 0 HG21 VAL A 38 -17.834 -4.471 -5.580 1.00 2.12 H new ATOM 0 HG22 VAL A 38 -19.129 -4.923 -6.714 1.00 2.12 H new ATOM 0 HG23 VAL A 38 -17.427 -5.014 -7.225 1.00 2.12 H new ATOM 599 N GLU A 39 -18.636 -5.239 -9.308 1.00 2.16 N ATOM 600 CA GLU A 39 -18.213 -6.412 -10.059 1.00 2.30 C ATOM 601 C GLU A 39 -18.255 -6.105 -11.545 1.00 2.42 C ATOM 602 O GLU A 39 -17.324 -6.427 -12.279 1.00 2.56 O ATOM 603 CB GLU A 39 -19.115 -7.607 -9.749 1.00 2.46 C ATOM 604 CG GLU A 39 -18.383 -8.794 -9.150 1.00 2.53 C ATOM 605 CD GLU A 39 -18.561 -10.057 -9.980 1.00 2.89 C ATOM 606 OE1 GLU A 39 -19.672 -10.632 -9.966 1.00 3.27 O ATOM 607 OE2 GLU A 39 -17.594 -10.471 -10.659 1.00 3.12 O ATOM 0 H GLU A 39 -19.433 -5.408 -8.694 1.00 2.16 H new ATOM 0 HA GLU A 39 -17.194 -6.666 -9.767 1.00 2.30 H new ATOM 0 HB2 GLU A 39 -19.897 -7.290 -9.059 1.00 2.46 H new ATOM 0 HB3 GLU A 39 -19.609 -7.924 -10.667 1.00 2.46 H new ATOM 0 HG2 GLU A 39 -17.321 -8.561 -9.069 1.00 2.53 H new ATOM 0 HG3 GLU A 39 -18.748 -8.971 -8.138 1.00 2.53 H new ATOM 614 N ALA A 40 -19.343 -5.476 -11.986 1.00 2.42 N ATOM 615 CA ALA A 40 -19.474 -5.098 -13.379 1.00 2.60 C ATOM 616 C ALA A 40 -18.359 -4.150 -13.739 1.00 2.65 C ATOM 617 O ALA A 40 -17.591 -4.416 -14.652 1.00 2.86 O ATOM 618 CB ALA A 40 -20.809 -4.430 -13.664 1.00 2.61 C ATOM 0 H ALA A 40 -20.137 -5.222 -11.399 1.00 2.42 H new ATOM 0 HA ALA A 40 -19.420 -6.006 -13.980 1.00 2.60 H new ATOM 0 HB1 ALA A 40 -20.864 -4.163 -14.719 1.00 2.61 H new ATOM 0 HB2 ALA A 40 -21.619 -5.117 -13.420 1.00 2.61 H new ATOM 0 HB3 ALA A 40 -20.902 -3.530 -13.057 1.00 2.61 H new ATOM 624 N ALA A 41 -18.245 -3.068 -12.979 1.00 2.52 N ATOM 625 CA ALA A 41 -17.229 -2.069 -13.228 1.00 2.63 C ATOM 626 C ALA A 41 -15.831 -2.660 -13.372 1.00 2.66 C ATOM 627 O ALA A 41 -15.143 -2.391 -14.351 1.00 2.89 O ATOM 628 CB ALA A 41 -17.243 -1.064 -12.112 1.00 2.54 C ATOM 0 H ALA A 41 -18.850 -2.865 -12.183 1.00 2.52 H new ATOM 0 HA ALA A 41 -17.467 -1.594 -14.180 1.00 2.63 H new ATOM 0 HB1 ALA A 41 -16.479 -0.308 -12.294 1.00 2.54 H new ATOM 0 HB2 ALA A 41 -18.222 -0.587 -12.064 1.00 2.54 H new ATOM 0 HB3 ALA A 41 -17.038 -1.567 -11.167 1.00 2.54 H new ATOM 634 N MET A 42 -15.423 -3.481 -12.419 1.00 2.47 N ATOM 635 CA MET A 42 -14.101 -4.091 -12.474 1.00 2.49 C ATOM 636 C MET A 42 -14.001 -5.027 -13.671 1.00 2.73 C ATOM 637 O MET A 42 -12.943 -5.171 -14.263 1.00 2.88 O ATOM 638 CB MET A 42 -13.745 -4.828 -11.178 1.00 2.29 C ATOM 639 CG MET A 42 -14.728 -5.900 -10.778 1.00 2.26 C ATOM 640 SD MET A 42 -14.457 -6.471 -9.095 1.00 2.15 S ATOM 641 CE MET A 42 -14.609 -4.913 -8.233 1.00 2.02 C ATOM 0 H MET A 42 -15.980 -3.740 -11.605 1.00 2.47 H new ATOM 0 HA MET A 42 -13.376 -3.286 -12.590 1.00 2.49 H new ATOM 0 HB2 MET A 42 -12.760 -5.280 -11.291 1.00 2.29 H new ATOM 0 HB3 MET A 42 -13.671 -4.100 -10.370 1.00 2.29 H new ATOM 0 HG2 MET A 42 -15.743 -5.513 -10.870 1.00 2.26 H new ATOM 0 HG3 MET A 42 -14.644 -6.743 -11.464 1.00 2.26 H new ATOM 0 HE1 MET A 42 -14.842 -5.099 -7.184 1.00 2.02 H new ATOM 0 HE2 MET A 42 -13.670 -4.364 -8.305 1.00 2.02 H new ATOM 0 HE3 MET A 42 -15.408 -4.324 -8.683 1.00 2.02 H new ATOM 651 N ALA A 43 -15.119 -5.648 -14.031 1.00 2.80 N ATOM 652 CA ALA A 43 -15.141 -6.603 -15.134 1.00 3.09 C ATOM 653 C ALA A 43 -14.996 -5.897 -16.470 1.00 3.36 C ATOM 654 O ALA A 43 -14.235 -6.331 -17.334 1.00 3.60 O ATOM 655 CB ALA A 43 -16.418 -7.429 -15.107 1.00 3.15 C ATOM 0 H ALA A 43 -16.021 -5.508 -13.576 1.00 2.80 H new ATOM 0 HA ALA A 43 -14.292 -7.275 -15.010 1.00 3.09 H new ATOM 0 HB1 ALA A 43 -16.413 -8.134 -15.938 1.00 3.15 H new ATOM 0 HB2 ALA A 43 -16.477 -7.977 -14.167 1.00 3.15 H new ATOM 0 HB3 ALA A 43 -17.280 -6.769 -15.197 1.00 3.15 H new ATOM 661 N GLU A 44 -15.733 -4.808 -16.630 1.00 3.34 N ATOM 662 CA GLU A 44 -15.706 -4.039 -17.865 1.00 3.63 C ATOM 663 C GLU A 44 -14.373 -3.333 -18.029 1.00 3.73 C ATOM 664 O GLU A 44 -13.797 -3.310 -19.116 1.00 4.02 O ATOM 665 CB GLU A 44 -16.836 -3.014 -17.867 1.00 3.61 C ATOM 666 CG GLU A 44 -18.132 -3.540 -17.285 1.00 3.44 C ATOM 667 CD GLU A 44 -19.355 -3.222 -18.127 1.00 3.74 C ATOM 668 OE1 GLU A 44 -19.610 -3.937 -19.119 1.00 4.09 O ATOM 669 OE2 GLU A 44 -20.072 -2.254 -17.794 1.00 3.86 O ATOM 0 H GLU A 44 -16.360 -4.436 -15.917 1.00 3.34 H new ATOM 0 HA GLU A 44 -15.841 -4.726 -18.700 1.00 3.63 H new ATOM 0 HB2 GLU A 44 -16.522 -2.138 -17.300 1.00 3.61 H new ATOM 0 HB3 GLU A 44 -17.014 -2.684 -18.890 1.00 3.61 H new ATOM 0 HG2 GLU A 44 -18.054 -4.621 -17.167 1.00 3.44 H new ATOM 0 HG3 GLU A 44 -18.269 -3.120 -16.289 1.00 3.44 H new ATOM 676 N LEU A 45 -13.885 -2.753 -16.941 1.00 3.50 N ATOM 677 CA LEU A 45 -12.605 -2.050 -16.970 1.00 3.59 C ATOM 678 C LEU A 45 -11.445 -3.028 -16.853 1.00 3.56 C ATOM 679 O LEU A 45 -10.284 -2.611 -16.837 1.00 3.63 O ATOM 680 CB LEU A 45 -12.504 -1.038 -15.825 1.00 3.41 C ATOM 681 CG LEU A 45 -13.741 -0.181 -15.574 1.00 3.38 C ATOM 682 CD1 LEU A 45 -13.402 0.964 -14.634 1.00 3.36 C ATOM 683 CD2 LEU A 45 -14.323 0.329 -16.885 1.00 3.71 C ATOM 0 H LEU A 45 -14.350 -2.754 -16.033 1.00 3.50 H new ATOM 0 HA LEU A 45 -12.551 -1.526 -17.924 1.00 3.59 H new ATOM 0 HB2 LEU A 45 -12.270 -1.580 -14.908 1.00 3.41 H new ATOM 0 HB3 LEU A 45 -11.663 -0.375 -16.027 1.00 3.41 H new ATOM 0 HG LEU A 45 -14.503 -0.797 -15.098 1.00 3.38 H new ATOM 0 HD11 LEU A 45 -14.292 1.569 -14.462 1.00 3.36 H new ATOM 0 HD12 LEU A 45 -13.047 0.563 -13.685 1.00 3.36 H new ATOM 0 HD13 LEU A 45 -12.623 1.583 -15.080 1.00 3.36 H new ATOM 0 HD21 LEU A 45 -15.204 0.937 -16.680 1.00 3.71 H new ATOM 0 HD22 LEU A 45 -13.578 0.933 -17.403 1.00 3.71 H new ATOM 0 HD23 LEU A 45 -14.604 -0.517 -17.512 1.00 3.71 H new ATOM 695 N ASN A 46 -11.770 -4.318 -16.749 1.00 3.49 N ATOM 696 CA ASN A 46 -10.769 -5.392 -16.617 1.00 3.50 C ATOM 697 C ASN A 46 -10.178 -5.408 -15.204 1.00 3.19 C ATOM 698 O ASN A 46 -10.059 -6.465 -14.588 1.00 3.08 O ATOM 699 CB ASN A 46 -9.658 -5.252 -17.675 1.00 3.80 C ATOM 700 CG ASN A 46 -8.428 -6.092 -17.371 1.00 3.84 C ATOM 701 OD1 ASN A 46 -8.351 -7.261 -17.743 1.00 4.18 O ATOM 702 ND2 ASN A 46 -7.446 -5.493 -16.711 1.00 3.81 N ATOM 0 H ASN A 46 -12.733 -4.653 -16.753 1.00 3.49 H new ATOM 0 HA ASN A 46 -11.272 -6.343 -16.789 1.00 3.50 H new ATOM 0 HB2 ASN A 46 -10.055 -5.540 -18.648 1.00 3.80 H new ATOM 0 HB3 ASN A 46 -9.365 -4.205 -17.748 1.00 3.80 H new ATOM 0 HD21 ASN A 46 -6.590 -6.004 -16.496 1.00 3.81 H new ATOM 0 HD22 ASN A 46 -7.547 -4.521 -16.419 1.00 3.81 H new ATOM 1030 N THR B 5 6.120 -9.968 5.170 1.00 2.76 N ATOM 1031 CA THR B 5 6.072 -8.699 4.493 1.00 2.63 C ATOM 1032 C THR B 5 7.511 -8.376 4.191 1.00 2.52 C ATOM 1033 O THR B 5 8.389 -8.890 4.880 1.00 2.57 O ATOM 1034 CB THR B 5 5.449 -7.610 5.389 1.00 2.87 C ATOM 1035 OG1 THR B 5 4.949 -8.199 6.600 1.00 3.17 O ATOM 1036 CG2 THR B 5 4.313 -6.903 4.675 1.00 2.93 C ATOM 0 HA THR B 5 5.455 -8.740 3.595 1.00 2.63 H new ATOM 0 HB THR B 5 6.225 -6.882 5.623 1.00 2.87 H new ATOM 0 HG1 THR B 5 5.531 -8.941 6.867 1.00 3.17 H new ATOM 0 HG21 THR B 5 3.891 -6.140 5.329 1.00 2.93 H new ATOM 0 HG22 THR B 5 4.690 -6.434 3.766 1.00 2.93 H new ATOM 0 HG23 THR B 5 3.540 -7.626 4.416 1.00 2.93 H new ATOM 1044 N LEU B 6 7.804 -7.578 3.183 1.00 2.40 N ATOM 1045 CA LEU B 6 9.209 -7.306 2.903 1.00 2.35 C ATOM 1046 C LEU B 6 9.877 -6.647 4.115 1.00 2.56 C ATOM 1047 O LEU B 6 11.096 -6.681 4.277 1.00 2.56 O ATOM 1048 CB LEU B 6 9.363 -6.495 1.634 1.00 2.33 C ATOM 1049 CG LEU B 6 10.158 -7.180 0.540 1.00 2.21 C ATOM 1050 CD1 LEU B 6 10.274 -6.287 -0.680 1.00 2.35 C ATOM 1051 CD2 LEU B 6 11.534 -7.574 1.044 1.00 2.15 C ATOM 0 H LEU B 6 7.129 -7.124 2.568 1.00 2.40 H new ATOM 0 HA LEU B 6 9.725 -8.250 2.728 1.00 2.35 H new ATOM 0 HB2 LEU B 6 8.372 -6.255 1.249 1.00 2.33 H new ATOM 0 HB3 LEU B 6 9.847 -5.550 1.879 1.00 2.33 H new ATOM 0 HG LEU B 6 9.626 -8.086 0.251 1.00 2.21 H new ATOM 0 HD11 LEU B 6 10.848 -6.799 -1.452 1.00 2.35 H new ATOM 0 HD12 LEU B 6 9.278 -6.059 -1.060 1.00 2.35 H new ATOM 0 HD13 LEU B 6 10.779 -5.361 -0.406 1.00 2.35 H new ATOM 0 HD21 LEU B 6 12.088 -8.064 0.243 1.00 2.15 H new ATOM 0 HD22 LEU B 6 12.073 -6.683 1.365 1.00 2.15 H new ATOM 0 HD23 LEU B 6 11.431 -8.259 1.886 1.00 2.15 H new ATOM 1063 N TYR B 7 9.040 -6.070 4.965 1.00 2.79 N ATOM 1064 CA TYR B 7 9.468 -5.438 6.211 1.00 3.08 C ATOM 1065 C TYR B 7 10.081 -6.484 7.151 1.00 3.12 C ATOM 1066 O TYR B 7 11.024 -6.211 7.889 1.00 3.25 O ATOM 1067 CB TYR B 7 8.256 -4.821 6.907 1.00 3.33 C ATOM 1068 CG TYR B 7 8.101 -3.325 6.774 1.00 3.53 C ATOM 1069 CD1 TYR B 7 9.175 -2.478 6.509 1.00 3.59 C ATOM 1070 CD2 TYR B 7 6.850 -2.757 6.964 1.00 3.70 C ATOM 1071 CE1 TYR B 7 8.995 -1.111 6.440 1.00 3.84 C ATOM 1072 CE2 TYR B 7 6.665 -1.395 6.884 1.00 3.93 C ATOM 1073 CZ TYR B 7 7.739 -0.578 6.626 1.00 4.03 C ATOM 1074 OH TYR B 7 7.558 0.782 6.565 1.00 4.28 O ATOM 0 H TYR B 7 8.033 -6.025 4.810 1.00 2.79 H new ATOM 0 HA TYR B 7 10.208 -4.672 5.979 1.00 3.08 H new ATOM 0 HB2 TYR B 7 7.357 -5.295 6.513 1.00 3.33 H new ATOM 0 HB3 TYR B 7 8.308 -5.067 7.968 1.00 3.33 H new ATOM 0 HD1 TYR B 7 10.159 -2.895 6.356 1.00 3.59 H new ATOM 0 HD2 TYR B 7 6.005 -3.395 7.179 1.00 3.70 H new ATOM 0 HE1 TYR B 7 9.835 -0.463 6.241 1.00 3.84 H new ATOM 0 HE2 TYR B 7 5.681 -0.971 7.023 1.00 3.93 H new ATOM 0 HH TYR B 7 6.613 0.993 6.717 1.00 4.28 H new ATOM 1084 N ASP B 8 9.528 -7.692 7.073 1.00 3.03 N ATOM 1085 CA ASP B 8 9.930 -8.825 7.907 1.00 3.14 C ATOM 1086 C ASP B 8 11.350 -9.227 7.580 1.00 2.96 C ATOM 1087 O ASP B 8 12.182 -9.425 8.465 1.00 3.10 O ATOM 1088 CB ASP B 8 8.984 -10.015 7.668 1.00 3.13 C ATOM 1089 CG ASP B 8 7.727 -9.985 8.518 1.00 3.41 C ATOM 1090 OD1 ASP B 8 7.738 -10.535 9.638 1.00 3.77 O ATOM 1091 OD2 ASP B 8 6.701 -9.453 8.042 1.00 3.29 O ATOM 0 H ASP B 8 8.777 -7.916 6.420 1.00 3.03 H new ATOM 0 HA ASP B 8 9.874 -8.530 8.955 1.00 3.14 H new ATOM 0 HB2 ASP B 8 8.699 -10.033 6.616 1.00 3.13 H new ATOM 0 HB3 ASP B 8 9.524 -10.941 7.868 1.00 3.13 H new ATOM 1096 N VAL B 9 11.615 -9.320 6.288 1.00 2.68 N ATOM 1097 CA VAL B 9 12.916 -9.699 5.793 1.00 2.52 C ATOM 1098 C VAL B 9 13.910 -8.605 6.110 1.00 2.58 C ATOM 1099 O VAL B 9 15.033 -8.857 6.530 1.00 2.60 O ATOM 1100 CB VAL B 9 12.869 -9.929 4.274 1.00 2.28 C ATOM 1101 CG1 VAL B 9 14.245 -10.230 3.737 1.00 2.17 C ATOM 1102 CG2 VAL B 9 11.903 -11.049 3.929 1.00 2.28 C ATOM 0 H VAL B 9 10.929 -9.133 5.556 1.00 2.68 H new ATOM 0 HA VAL B 9 13.221 -10.627 6.276 1.00 2.52 H new ATOM 0 HB VAL B 9 12.512 -9.013 3.803 1.00 2.28 H new ATOM 0 HG11 VAL B 9 14.188 -10.389 2.660 1.00 2.17 H new ATOM 0 HG12 VAL B 9 14.908 -9.391 3.945 1.00 2.17 H new ATOM 0 HG13 VAL B 9 14.634 -11.128 4.217 1.00 2.17 H new ATOM 0 HG21 VAL B 9 11.886 -11.195 2.849 1.00 2.28 H new ATOM 0 HG22 VAL B 9 12.226 -11.970 4.414 1.00 2.28 H new ATOM 0 HG23 VAL B 9 10.903 -10.787 4.276 1.00 2.28 H new ATOM 1112 N ALA B 10 13.454 -7.386 5.909 1.00 2.67 N ATOM 1113 CA ALA B 10 14.254 -6.199 6.158 1.00 2.84 C ATOM 1114 C ALA B 10 14.724 -6.143 7.606 1.00 3.09 C ATOM 1115 O ALA B 10 15.905 -5.916 7.879 1.00 3.13 O ATOM 1116 CB ALA B 10 13.435 -4.973 5.799 1.00 2.99 C ATOM 0 H ALA B 10 12.514 -7.187 5.567 1.00 2.67 H new ATOM 0 HA ALA B 10 15.149 -6.231 5.537 1.00 2.84 H new ATOM 0 HB1 ALA B 10 14.025 -4.075 5.982 1.00 2.99 H new ATOM 0 HB2 ALA B 10 13.157 -5.017 4.746 1.00 2.99 H new ATOM 0 HB3 ALA B 10 12.534 -4.946 6.411 1.00 2.99 H new ATOM 1122 N GLU B 11 13.806 -6.398 8.521 1.00 3.27 N ATOM 1123 CA GLU B 11 14.107 -6.368 9.947 1.00 3.56 C ATOM 1124 C GLU B 11 15.072 -7.489 10.284 1.00 3.49 C ATOM 1125 O GLU B 11 16.092 -7.283 10.939 1.00 3.61 O ATOM 1126 CB GLU B 11 12.822 -6.509 10.768 1.00 3.79 C ATOM 1127 CG GLU B 11 12.584 -5.366 11.743 1.00 4.20 C ATOM 1128 CD GLU B 11 13.360 -5.526 13.037 1.00 4.71 C ATOM 1129 OE1 GLU B 11 14.551 -5.150 13.070 1.00 5.21 O ATOM 1130 OE2 GLU B 11 12.789 -6.034 14.021 1.00 4.85 O ATOM 0 H GLU B 11 12.837 -6.630 8.302 1.00 3.27 H new ATOM 0 HA GLU B 11 14.567 -5.411 10.194 1.00 3.56 H new ATOM 0 HB2 GLU B 11 11.973 -6.575 10.087 1.00 3.79 H new ATOM 0 HB3 GLU B 11 12.859 -7.446 11.324 1.00 3.79 H new ATOM 0 HG2 GLU B 11 12.866 -4.426 11.269 1.00 4.20 H new ATOM 0 HG3 GLU B 11 11.519 -5.302 11.968 1.00 4.20 H new ATOM 1137 N TYR B 12 14.723 -8.681 9.830 1.00 3.31 N ATOM 1138 CA TYR B 12 15.536 -9.866 10.050 1.00 3.27 C ATOM 1139 C TYR B 12 16.933 -9.712 9.441 1.00 3.07 C ATOM 1140 O TYR B 12 17.898 -10.293 9.936 1.00 3.12 O ATOM 1141 CB TYR B 12 14.831 -11.075 9.441 1.00 3.15 C ATOM 1142 CG TYR B 12 15.508 -12.391 9.723 1.00 3.21 C ATOM 1143 CD1 TYR B 12 15.750 -12.823 11.020 1.00 3.52 C ATOM 1144 CD2 TYR B 12 15.899 -13.204 8.679 1.00 3.01 C ATOM 1145 CE1 TYR B 12 16.368 -14.036 11.260 1.00 3.62 C ATOM 1146 CE2 TYR B 12 16.511 -14.410 8.903 1.00 3.12 C ATOM 1147 CZ TYR B 12 16.746 -14.829 10.196 1.00 3.42 C ATOM 1148 OH TYR B 12 17.369 -16.035 10.428 1.00 3.57 O ATOM 0 H TYR B 12 13.869 -8.855 9.299 1.00 3.31 H new ATOM 0 HA TYR B 12 15.660 -10.006 11.124 1.00 3.27 H new ATOM 0 HB2 TYR B 12 13.810 -11.116 9.821 1.00 3.15 H new ATOM 0 HB3 TYR B 12 14.764 -10.937 8.362 1.00 3.15 H new ATOM 0 HD1 TYR B 12 15.451 -12.203 11.853 1.00 3.52 H new ATOM 0 HD2 TYR B 12 15.719 -12.883 7.664 1.00 3.01 H new ATOM 0 HE1 TYR B 12 16.554 -14.361 12.273 1.00 3.62 H new ATOM 0 HE2 TYR B 12 16.808 -15.030 8.070 1.00 3.12 H new ATOM 0 HH TYR B 12 17.062 -16.403 11.283 1.00 3.57 H new ATOM 1158 N ALA B 13 17.042 -8.920 8.376 1.00 2.88 N ATOM 1159 CA ALA B 13 18.323 -8.718 7.718 1.00 2.72 C ATOM 1160 C ALA B 13 19.094 -7.605 8.429 1.00 2.94 C ATOM 1161 O ALA B 13 20.331 -7.550 8.394 1.00 2.90 O ATOM 1162 CB ALA B 13 18.095 -8.373 6.263 1.00 2.52 C ATOM 0 H ALA B 13 16.263 -8.413 7.956 1.00 2.88 H new ATOM 0 HA ALA B 13 18.914 -9.633 7.768 1.00 2.72 H new ATOM 0 HB1 ALA B 13 19.055 -8.222 5.770 1.00 2.52 H new ATOM 0 HB2 ALA B 13 17.561 -9.189 5.775 1.00 2.52 H new ATOM 0 HB3 ALA B 13 17.504 -7.460 6.194 1.00 2.52 H new ATOM 1168 N GLY B 14 18.332 -6.720 9.065 1.00 3.18 N ATOM 1169 CA GLY B 14 18.892 -5.614 9.815 1.00 3.46 C ATOM 1170 C GLY B 14 19.124 -4.425 8.936 1.00 3.50 C ATOM 1171 O GLY B 14 20.039 -3.626 9.155 1.00 3.66 O ATOM 0 H GLY B 14 17.313 -6.754 9.072 1.00 3.18 H new ATOM 0 HA2 GLY B 14 18.217 -5.343 10.627 1.00 3.46 H new ATOM 0 HA3 GLY B 14 19.833 -5.921 10.272 1.00 3.46 H new ATOM 1175 N VAL B 15 18.268 -4.302 7.946 1.00 3.38 N ATOM 1176 CA VAL B 15 18.393 -3.264 6.952 1.00 3.45 C ATOM 1177 C VAL B 15 17.036 -2.677 6.592 1.00 3.53 C ATOM 1178 O VAL B 15 16.021 -3.367 6.670 1.00 3.41 O ATOM 1179 CB VAL B 15 19.085 -3.820 5.702 1.00 3.19 C ATOM 1180 CG1 VAL B 15 20.555 -4.050 5.952 1.00 3.17 C ATOM 1181 CG2 VAL B 15 18.460 -5.126 5.301 1.00 2.87 C ATOM 0 H VAL B 15 17.467 -4.919 7.809 1.00 3.38 H new ATOM 0 HA VAL B 15 19.000 -2.461 7.370 1.00 3.45 H new ATOM 0 HB VAL B 15 18.966 -3.085 4.906 1.00 3.19 H new ATOM 0 HG11 VAL B 15 21.020 -4.444 5.049 1.00 3.17 H new ATOM 0 HG12 VAL B 15 21.030 -3.107 6.223 1.00 3.17 H new ATOM 0 HG13 VAL B 15 20.678 -4.765 6.765 1.00 3.17 H new ATOM 0 HG21 VAL B 15 18.960 -5.511 4.412 1.00 2.87 H new ATOM 0 HG22 VAL B 15 18.563 -5.844 6.115 1.00 2.87 H new ATOM 0 HG23 VAL B 15 17.403 -4.972 5.085 1.00 2.87 H new ATOM 1191 N SER B 16 17.018 -1.396 6.232 1.00 3.79 N ATOM 1192 CA SER B 16 15.778 -0.714 5.859 1.00 3.90 C ATOM 1193 C SER B 16 14.985 -1.539 4.878 1.00 3.60 C ATOM 1194 O SER B 16 15.539 -2.345 4.131 1.00 3.35 O ATOM 1195 CB SER B 16 16.088 0.646 5.242 1.00 4.20 C ATOM 1196 OG SER B 16 17.047 1.346 6.005 1.00 4.38 O ATOM 0 H SER B 16 17.849 -0.807 6.190 1.00 3.79 H new ATOM 0 HA SER B 16 15.185 -0.576 6.763 1.00 3.90 H new ATOM 0 HB2 SER B 16 16.456 0.511 4.225 1.00 4.20 H new ATOM 0 HB3 SER B 16 15.173 1.235 5.174 1.00 4.20 H new ATOM 0 HG SER B 16 17.228 2.213 5.586 1.00 4.38 H new ATOM 1202 N TYR B 17 13.703 -1.281 4.845 1.00 3.62 N ATOM 1203 CA TYR B 17 12.796 -1.989 3.974 1.00 3.38 C ATOM 1204 C TYR B 17 13.280 -1.888 2.551 1.00 3.32 C ATOM 1205 O TYR B 17 13.535 -2.892 1.910 1.00 3.10 O ATOM 1206 CB TYR B 17 11.432 -1.345 4.092 1.00 3.51 C ATOM 1207 CG TYR B 17 10.383 -1.953 3.227 1.00 3.30 C ATOM 1208 CD1 TYR B 17 9.964 -3.245 3.446 1.00 3.03 C ATOM 1209 CD2 TYR B 17 9.805 -1.233 2.200 1.00 3.42 C ATOM 1210 CE1 TYR B 17 8.998 -3.802 2.669 1.00 2.87 C ATOM 1211 CE2 TYR B 17 8.830 -1.795 1.408 1.00 3.26 C ATOM 1212 CZ TYR B 17 8.426 -3.082 1.651 1.00 2.94 C ATOM 1213 OH TYR B 17 7.457 -3.663 0.877 1.00 2.85 O ATOM 0 H TYR B 17 13.255 -0.571 5.424 1.00 3.62 H new ATOM 0 HA TYR B 17 12.744 -3.041 4.255 1.00 3.38 H new ATOM 0 HB2 TYR B 17 11.106 -1.402 5.131 1.00 3.51 H new ATOM 0 HB3 TYR B 17 11.521 -0.287 3.844 1.00 3.51 H new ATOM 0 HD1 TYR B 17 10.407 -3.823 4.244 1.00 3.03 H new ATOM 0 HD2 TYR B 17 10.122 -0.217 2.016 1.00 3.42 H new ATOM 0 HE1 TYR B 17 8.679 -4.817 2.854 1.00 2.87 H new ATOM 0 HE2 TYR B 17 8.387 -1.227 0.603 1.00 3.26 H new ATOM 0 HH TYR B 17 7.152 -3.023 0.200 1.00 2.85 H new ATOM 1223 N GLN B 18 13.450 -0.680 2.057 1.00 3.58 N ATOM 1224 CA GLN B 18 13.968 -0.553 0.699 1.00 3.64 C ATOM 1225 C GLN B 18 15.463 -0.797 0.595 1.00 3.63 C ATOM 1226 O GLN B 18 16.068 -0.486 -0.429 1.00 3.77 O ATOM 1227 CB GLN B 18 13.518 0.693 -0.072 1.00 3.96 C ATOM 1228 CG GLN B 18 12.793 0.358 -1.381 1.00 4.35 C ATOM 1229 CD GLN B 18 11.289 0.272 -1.200 1.00 4.69 C ATOM 1230 OE1 GLN B 18 10.755 0.633 -0.155 1.00 5.01 O ATOM 1231 NE2 GLN B 18 10.591 -0.172 -2.237 1.00 5.04 N ATOM 0 H GLN B 18 13.250 0.194 2.543 1.00 3.58 H new ATOM 0 HA GLN B 18 13.479 -1.375 0.176 1.00 3.64 H new ATOM 0 HB2 GLN B 18 12.858 1.286 0.561 1.00 3.96 H new ATOM 0 HB3 GLN B 18 14.388 1.311 -0.293 1.00 3.96 H new ATOM 0 HG2 GLN B 18 13.024 1.119 -2.127 1.00 4.35 H new ATOM 0 HG3 GLN B 18 13.165 -0.591 -1.767 1.00 4.35 H new ATOM 0 HE21 GLN B 18 11.072 -0.463 -3.088 1.00 5.04 H new ATOM 0 HE22 GLN B 18 9.574 -0.222 -2.183 1.00 5.04 H new ATOM 1240 N THR B 19 16.082 -1.303 1.647 1.00 3.52 N ATOM 1241 CA THR B 19 17.456 -1.687 1.529 1.00 3.47 C ATOM 1242 C THR B 19 17.380 -2.935 0.684 1.00 3.18 C ATOM 1243 O THR B 19 17.887 -3.017 -0.432 1.00 3.24 O ATOM 1244 CB THR B 19 18.106 -2.019 2.887 1.00 3.43 C ATOM 1245 OG1 THR B 19 18.232 -0.838 3.689 1.00 3.78 O ATOM 1246 CG2 THR B 19 19.440 -2.693 2.634 1.00 3.34 C ATOM 0 H THR B 19 15.660 -1.450 2.564 1.00 3.52 H new ATOM 0 HA THR B 19 18.065 -0.886 1.111 1.00 3.47 H new ATOM 0 HB THR B 19 17.475 -2.706 3.451 1.00 3.43 H new ATOM 0 HG1 THR B 19 19.011 -0.923 4.277 1.00 3.78 H new ATOM 0 HG21 THR B 19 19.912 -2.934 3.586 1.00 3.34 H new ATOM 0 HG22 THR B 19 19.283 -3.609 2.065 1.00 3.34 H new ATOM 0 HG23 THR B 19 20.086 -2.021 2.069 1.00 3.34 H new ATOM 1254 N VAL B 20 16.659 -3.874 1.265 1.00 2.93 N ATOM 1255 CA VAL B 20 16.375 -5.157 0.685 1.00 2.66 C ATOM 1256 C VAL B 20 15.278 -5.080 -0.391 1.00 2.69 C ATOM 1257 O VAL B 20 15.297 -5.827 -1.354 1.00 2.62 O ATOM 1258 CB VAL B 20 16.022 -6.173 1.795 1.00 2.44 C ATOM 1259 CG1 VAL B 20 16.115 -5.529 3.159 1.00 2.57 C ATOM 1260 CG2 VAL B 20 14.636 -6.745 1.663 1.00 2.33 C ATOM 0 H VAL B 20 16.243 -3.752 2.188 1.00 2.93 H new ATOM 0 HA VAL B 20 17.274 -5.503 0.174 1.00 2.66 H new ATOM 0 HB VAL B 20 16.746 -6.980 1.684 1.00 2.44 H new ATOM 0 HG11 VAL B 20 15.863 -6.262 3.925 1.00 2.57 H new ATOM 0 HG12 VAL B 20 17.130 -5.168 3.323 1.00 2.57 H new ATOM 0 HG13 VAL B 20 15.419 -4.692 3.214 1.00 2.57 H new ATOM 0 HG21 VAL B 20 14.455 -7.450 2.474 1.00 2.33 H new ATOM 0 HG22 VAL B 20 13.904 -5.939 1.712 1.00 2.33 H new ATOM 0 HG23 VAL B 20 14.545 -7.260 0.707 1.00 2.33 H new ATOM 1270 N SER B 21 14.313 -4.183 -0.208 1.00 2.83 N ATOM 1271 CA SER B 21 13.222 -4.048 -1.181 1.00 2.87 C ATOM 1272 C SER B 21 13.812 -3.614 -2.505 1.00 3.09 C ATOM 1273 O SER B 21 13.346 -4.014 -3.561 1.00 3.10 O ATOM 1274 CB SER B 21 12.119 -3.074 -0.716 1.00 3.04 C ATOM 1275 OG SER B 21 10.990 -3.129 -1.575 1.00 3.23 O ATOM 0 H SER B 21 14.259 -3.547 0.588 1.00 2.83 H new ATOM 0 HA SER B 21 12.732 -5.016 -1.285 1.00 2.87 H new ATOM 0 HB2 SER B 21 11.817 -3.321 0.302 1.00 3.04 H new ATOM 0 HB3 SER B 21 12.513 -2.058 -0.694 1.00 3.04 H new ATOM 0 HG SER B 21 10.300 -2.515 -1.248 1.00 3.23 H new ATOM 1281 N ARG B 22 14.868 -2.808 -2.429 1.00 3.32 N ATOM 1282 CA ARG B 22 15.579 -2.346 -3.609 1.00 3.59 C ATOM 1283 C ARG B 22 16.300 -3.537 -4.201 1.00 3.45 C ATOM 1284 O ARG B 22 16.486 -3.641 -5.406 1.00 3.63 O ATOM 1285 CB ARG B 22 16.550 -1.229 -3.204 1.00 3.86 C ATOM 1286 CG ARG B 22 17.865 -1.210 -3.957 1.00 4.07 C ATOM 1287 CD ARG B 22 18.955 -0.518 -3.146 1.00 4.20 C ATOM 1288 NE ARG B 22 18.576 0.832 -2.721 1.00 4.64 N ATOM 1289 CZ ARG B 22 19.443 1.736 -2.256 1.00 4.85 C ATOM 1290 NH1 ARG B 22 20.743 1.459 -2.208 1.00 4.70 N ATOM 1291 NH2 ARG B 22 19.009 2.926 -1.851 1.00 5.40 N ATOM 0 H ARG B 22 15.251 -2.460 -1.550 1.00 3.32 H new ATOM 0 HA ARG B 22 14.902 -1.934 -4.357 1.00 3.59 H new ATOM 0 HB2 ARG B 22 16.054 -0.269 -3.348 1.00 3.86 H new ATOM 0 HB3 ARG B 22 16.761 -1.322 -2.139 1.00 3.86 H new ATOM 0 HG2 ARG B 22 18.171 -2.231 -4.186 1.00 4.07 H new ATOM 0 HG3 ARG B 22 17.734 -0.696 -4.909 1.00 4.07 H new ATOM 0 HD2 ARG B 22 19.185 -1.120 -2.267 1.00 4.20 H new ATOM 0 HD3 ARG B 22 19.866 -0.464 -3.742 1.00 4.20 H new ATOM 0 HE ARG B 22 17.593 1.097 -2.784 1.00 4.64 H new ATOM 0 HH11 ARG B 22 21.083 0.552 -2.527 1.00 4.70 H new ATOM 0 HH12 ARG B 22 21.400 2.154 -1.852 1.00 4.70 H new ATOM 0 HH21 ARG B 22 18.015 3.148 -1.895 1.00 5.40 H new ATOM 0 HH22 ARG B 22 19.671 3.616 -1.496 1.00 5.40 H new ATOM 1305 N VAL B 23 16.678 -4.442 -3.312 1.00 3.17 N ATOM 1306 CA VAL B 23 17.338 -5.670 -3.681 1.00 3.05 C ATOM 1307 C VAL B 23 16.358 -6.512 -4.500 1.00 3.00 C ATOM 1308 O VAL B 23 16.666 -6.951 -5.610 1.00 3.18 O ATOM 1309 CB VAL B 23 17.789 -6.420 -2.401 1.00 2.77 C ATOM 1310 CG1 VAL B 23 18.340 -7.790 -2.704 1.00 2.66 C ATOM 1311 CG2 VAL B 23 18.810 -5.604 -1.623 1.00 2.87 C ATOM 0 H VAL B 23 16.531 -4.338 -2.308 1.00 3.17 H new ATOM 0 HA VAL B 23 18.226 -5.469 -4.281 1.00 3.05 H new ATOM 0 HB VAL B 23 16.899 -6.553 -1.786 1.00 2.77 H new ATOM 0 HG11 VAL B 23 18.642 -8.274 -1.775 1.00 2.66 H new ATOM 0 HG12 VAL B 23 17.573 -8.390 -3.194 1.00 2.66 H new ATOM 0 HG13 VAL B 23 19.204 -7.697 -3.362 1.00 2.66 H new ATOM 0 HG21 VAL B 23 19.110 -6.152 -0.730 1.00 2.87 H new ATOM 0 HG22 VAL B 23 19.684 -5.423 -2.248 1.00 2.87 H new ATOM 0 HG23 VAL B 23 18.369 -4.651 -1.332 1.00 2.87 H new ATOM 1321 N VAL B 24 15.160 -6.694 -3.945 1.00 2.81 N ATOM 1322 CA VAL B 24 14.084 -7.432 -4.601 1.00 2.77 C ATOM 1323 C VAL B 24 13.557 -6.675 -5.831 1.00 3.04 C ATOM 1324 O VAL B 24 12.974 -7.268 -6.741 1.00 3.12 O ATOM 1325 CB VAL B 24 12.922 -7.732 -3.610 1.00 2.53 C ATOM 1326 CG1 VAL B 24 11.752 -8.411 -4.308 1.00 2.54 C ATOM 1327 CG2 VAL B 24 13.411 -8.599 -2.451 1.00 2.32 C ATOM 0 H VAL B 24 14.909 -6.332 -3.025 1.00 2.81 H new ATOM 0 HA VAL B 24 14.500 -8.381 -4.938 1.00 2.77 H new ATOM 0 HB VAL B 24 12.575 -6.776 -3.218 1.00 2.53 H new ATOM 0 HG11 VAL B 24 10.960 -8.605 -3.585 1.00 2.54 H new ATOM 0 HG12 VAL B 24 11.372 -7.762 -5.097 1.00 2.54 H new ATOM 0 HG13 VAL B 24 12.085 -9.353 -4.743 1.00 2.54 H new ATOM 0 HG21 VAL B 24 12.583 -8.797 -1.770 1.00 2.32 H new ATOM 0 HG22 VAL B 24 13.795 -9.542 -2.839 1.00 2.32 H new ATOM 0 HG23 VAL B 24 14.204 -8.077 -1.916 1.00 2.32 H new ATOM 1480 N ARG B 35 23.271 -7.976 0.385 1.00 2.50 N ATOM 1481 CA ARG B 35 22.475 -8.831 -0.488 1.00 2.44 C ATOM 1482 C ARG B 35 22.309 -10.204 0.141 1.00 2.25 C ATOM 1483 O ARG B 35 21.229 -10.782 0.128 1.00 2.20 O ATOM 1484 CB ARG B 35 23.130 -8.974 -1.862 1.00 2.67 C ATOM 1485 CG ARG B 35 22.816 -7.842 -2.818 1.00 2.98 C ATOM 1486 CD ARG B 35 23.602 -7.981 -4.112 1.00 3.19 C ATOM 1487 NE ARG B 35 24.949 -7.412 -4.001 1.00 3.34 N ATOM 1488 CZ ARG B 35 25.978 -7.739 -4.792 1.00 3.60 C ATOM 1489 NH1 ARG B 35 25.848 -8.696 -5.706 1.00 3.81 N ATOM 1490 NH2 ARG B 35 27.146 -7.118 -4.651 1.00 3.91 N ATOM 0 HA ARG B 35 21.497 -8.367 -0.617 1.00 2.44 H new ATOM 0 HB2 ARG B 35 24.210 -9.037 -1.733 1.00 2.67 H new ATOM 0 HB3 ARG B 35 22.807 -9.914 -2.310 1.00 2.67 H new ATOM 0 HG2 ARG B 35 21.748 -7.833 -3.037 1.00 2.98 H new ATOM 0 HG3 ARG B 35 23.052 -6.888 -2.346 1.00 2.98 H new ATOM 0 HD2 ARG B 35 23.675 -9.035 -4.380 1.00 3.19 H new ATOM 0 HD3 ARG B 35 23.064 -7.483 -4.918 1.00 3.19 H new ATOM 0 HE ARG B 35 25.113 -6.719 -3.271 1.00 3.34 H new ATOM 0 HH11 ARG B 35 24.960 -9.187 -5.808 1.00 3.81 H new ATOM 0 HH12 ARG B 35 26.637 -8.940 -6.305 1.00 3.81 H new ATOM 0 HH21 ARG B 35 27.256 -6.394 -3.941 1.00 3.91 H new ATOM 0 HH22 ARG B 35 27.931 -7.366 -5.253 1.00 3.91 H new ATOM 1504 N GLU B 36 23.394 -10.694 0.713 1.00 2.21 N ATOM 1505 CA GLU B 36 23.410 -11.997 1.354 1.00 2.13 C ATOM 1506 C GLU B 36 22.549 -11.979 2.611 1.00 2.03 C ATOM 1507 O GLU B 36 21.934 -12.975 2.969 1.00 2.06 O ATOM 1508 CB GLU B 36 24.847 -12.403 1.697 1.00 2.14 C ATOM 1509 CG GLU B 36 25.846 -12.112 0.585 1.00 2.40 C ATOM 1510 CD GLU B 36 27.246 -12.594 0.916 1.00 2.61 C ATOM 1511 OE1 GLU B 36 27.690 -12.410 2.073 1.00 2.94 O ATOM 1512 OE2 GLU B 36 27.907 -13.158 0.018 1.00 2.82 O ATOM 0 H GLU B 36 24.287 -10.202 0.746 1.00 2.21 H new ATOM 0 HA GLU B 36 22.998 -12.731 0.662 1.00 2.13 H new ATOM 0 HB2 GLU B 36 25.158 -11.878 2.600 1.00 2.14 H new ATOM 0 HB3 GLU B 36 24.870 -13.469 1.925 1.00 2.14 H new ATOM 0 HG2 GLU B 36 25.509 -12.590 -0.335 1.00 2.40 H new ATOM 0 HG3 GLU B 36 25.871 -11.039 0.396 1.00 2.40 H new ATOM 1519 N LYS B 37 22.507 -10.826 3.270 1.00 2.03 N ATOM 1520 CA LYS B 37 21.727 -10.664 4.489 1.00 2.06 C ATOM 1521 C LYS B 37 20.244 -10.656 4.175 1.00 2.07 C ATOM 1522 O LYS B 37 19.463 -11.339 4.829 1.00 2.14 O ATOM 1523 CB LYS B 37 22.114 -9.375 5.212 1.00 2.19 C ATOM 1524 CG LYS B 37 23.285 -9.541 6.165 1.00 2.53 C ATOM 1525 CD LYS B 37 24.234 -8.356 6.093 1.00 2.52 C ATOM 1526 CE LYS B 37 23.549 -7.053 6.467 1.00 2.77 C ATOM 1527 NZ LYS B 37 23.104 -7.039 7.890 1.00 3.10 N ATOM 0 H LYS B 37 23.007 -9.987 2.977 1.00 2.03 H new ATOM 0 HA LYS B 37 21.944 -11.509 5.143 1.00 2.06 H new ATOM 0 HB2 LYS B 37 22.363 -8.614 4.472 1.00 2.19 H new ATOM 0 HB3 LYS B 37 21.252 -9.008 5.769 1.00 2.19 H new ATOM 0 HG2 LYS B 37 22.914 -9.650 7.184 1.00 2.53 H new ATOM 0 HG3 LYS B 37 23.825 -10.456 5.923 1.00 2.53 H new ATOM 0 HD2 LYS B 37 25.078 -8.527 6.762 1.00 2.52 H new ATOM 0 HD3 LYS B 37 24.638 -8.276 5.084 1.00 2.52 H new ATOM 0 HE2 LYS B 37 24.233 -6.222 6.294 1.00 2.77 H new ATOM 0 HE3 LYS B 37 22.688 -6.898 5.817 1.00 2.77 H new ATOM 0 HZ1 LYS B 37 23.313 -6.111 8.310 1.00 3.10 H new ATOM 0 HZ2 LYS B 37 22.080 -7.217 7.935 1.00 3.10 H new ATOM 0 HZ3 LYS B 37 23.608 -7.779 8.419 1.00 3.10 H new ATOM 1541 N VAL B 38 19.860 -9.884 3.171 1.00 2.07 N ATOM 1542 CA VAL B 38 18.459 -9.811 2.777 1.00 2.08 C ATOM 1543 C VAL B 38 18.020 -11.159 2.208 1.00 2.04 C ATOM 1544 O VAL B 38 16.943 -11.657 2.533 1.00 2.07 O ATOM 1545 CB VAL B 38 18.217 -8.677 1.767 1.00 2.17 C ATOM 1546 CG1 VAL B 38 18.947 -7.421 2.210 1.00 2.33 C ATOM 1547 CG2 VAL B 38 18.635 -9.068 0.371 1.00 2.21 C ATOM 0 H VAL B 38 20.490 -9.304 2.618 1.00 2.07 H new ATOM 0 HA VAL B 38 17.859 -9.584 3.658 1.00 2.08 H new ATOM 0 HB VAL B 38 17.146 -8.478 1.740 1.00 2.17 H new ATOM 0 HG11 VAL B 38 18.770 -6.623 1.488 1.00 2.33 H new ATOM 0 HG12 VAL B 38 18.580 -7.113 3.189 1.00 2.33 H new ATOM 0 HG13 VAL B 38 20.016 -7.624 2.271 1.00 2.33 H new ATOM 0 HG21 VAL B 38 18.447 -8.239 -0.311 1.00 2.21 H new ATOM 0 HG22 VAL B 38 19.698 -9.310 0.364 1.00 2.21 H new ATOM 0 HG23 VAL B 38 18.063 -9.938 0.050 1.00 2.21 H new ATOM 1557 N GLU B 39 18.877 -11.743 1.370 1.00 2.06 N ATOM 1558 CA GLU B 39 18.622 -13.050 0.775 1.00 2.17 C ATOM 1559 C GLU B 39 18.477 -14.086 1.874 1.00 2.25 C ATOM 1560 O GLU B 39 17.579 -14.923 1.828 1.00 2.39 O ATOM 1561 CB GLU B 39 19.742 -13.459 -0.189 1.00 2.31 C ATOM 1562 CG GLU B 39 19.315 -13.471 -1.651 1.00 2.51 C ATOM 1563 CD GLU B 39 20.213 -14.330 -2.528 1.00 2.75 C ATOM 1564 OE1 GLU B 39 20.932 -15.200 -1.985 1.00 2.96 O ATOM 1565 OE2 GLU B 39 20.199 -14.144 -3.765 1.00 3.00 O ATOM 0 H GLU B 39 19.763 -11.324 1.087 1.00 2.06 H new ATOM 0 HA GLU B 39 17.698 -12.989 0.200 1.00 2.17 H new ATOM 0 HB2 GLU B 39 20.581 -12.773 -0.070 1.00 2.31 H new ATOM 0 HB3 GLU B 39 20.101 -14.451 0.084 1.00 2.31 H new ATOM 0 HG2 GLU B 39 18.291 -13.837 -1.721 1.00 2.51 H new ATOM 0 HG3 GLU B 39 19.315 -12.450 -2.032 1.00 2.51 H new ATOM 1572 N ALA B 40 19.361 -14.026 2.868 1.00 2.22 N ATOM 1573 CA ALA B 40 19.283 -14.944 3.992 1.00 2.38 C ATOM 1574 C ALA B 40 17.979 -14.717 4.724 1.00 2.45 C ATOM 1575 O ALA B 40 17.216 -15.647 4.949 1.00 2.65 O ATOM 1576 CB ALA B 40 20.446 -14.760 4.953 1.00 2.37 C ATOM 0 H ALA B 40 20.130 -13.358 2.915 1.00 2.22 H new ATOM 0 HA ALA B 40 19.332 -15.962 3.605 1.00 2.38 H new ATOM 0 HB1 ALA B 40 20.350 -15.465 5.779 1.00 2.37 H new ATOM 0 HB2 ALA B 40 21.384 -14.941 4.428 1.00 2.37 H new ATOM 0 HB3 ALA B 40 20.439 -13.742 5.342 1.00 2.37 H new ATOM 1582 N ALA B 41 17.723 -13.461 5.073 1.00 2.34 N ATOM 1583 CA ALA B 41 16.513 -13.097 5.778 1.00 2.45 C ATOM 1584 C ALA B 41 15.250 -13.609 5.096 1.00 2.47 C ATOM 1585 O ALA B 41 14.420 -14.260 5.731 1.00 2.68 O ATOM 1586 CB ALA B 41 16.447 -11.599 5.910 1.00 2.39 C ATOM 0 H ALA B 41 18.346 -12.678 4.875 1.00 2.34 H new ATOM 0 HA ALA B 41 16.555 -13.569 6.759 1.00 2.45 H new ATOM 0 HB1 ALA B 41 15.537 -11.320 6.441 1.00 2.39 H new ATOM 0 HB2 ALA B 41 17.315 -11.244 6.466 1.00 2.39 H new ATOM 0 HB3 ALA B 41 16.442 -11.146 4.918 1.00 2.39 H new ATOM 1592 N MET B 42 15.111 -13.338 3.809 1.00 2.31 N ATOM 1593 CA MET B 42 13.938 -13.781 3.072 1.00 2.35 C ATOM 1594 C MET B 42 13.899 -15.302 3.009 1.00 2.59 C ATOM 1595 O MET B 42 12.833 -15.896 3.002 1.00 2.74 O ATOM 1596 CB MET B 42 13.867 -13.172 1.667 1.00 2.21 C ATOM 1597 CG MET B 42 15.084 -13.425 0.813 1.00 2.23 C ATOM 1598 SD MET B 42 15.083 -12.421 -0.679 1.00 2.21 S ATOM 1599 CE MET B 42 15.018 -10.800 0.069 1.00 2.06 C ATOM 0 H MET B 42 15.791 -12.817 3.255 1.00 2.31 H new ATOM 0 HA MET B 42 13.060 -13.426 3.611 1.00 2.35 H new ATOM 0 HB2 MET B 42 12.991 -13.571 1.156 1.00 2.21 H new ATOM 0 HB3 MET B 42 13.720 -12.096 1.758 1.00 2.21 H new ATOM 0 HG2 MET B 42 15.983 -13.213 1.392 1.00 2.23 H new ATOM 0 HG3 MET B 42 15.122 -14.480 0.540 1.00 2.23 H new ATOM 0 HE1 MET B 42 15.427 -10.064 -0.622 1.00 2.06 H new ATOM 0 HE2 MET B 42 13.983 -10.546 0.298 1.00 2.06 H new ATOM 0 HE3 MET B 42 15.604 -10.800 0.988 1.00 2.06 H new ATOM 1609 N ALA B 43 15.075 -15.925 2.983 1.00 2.65 N ATOM 1610 CA ALA B 43 15.164 -17.379 2.884 1.00 2.94 C ATOM 1611 C ALA B 43 14.719 -18.048 4.174 1.00 3.17 C ATOM 1612 O ALA B 43 13.942 -19.004 4.155 1.00 3.43 O ATOM 1613 CB ALA B 43 16.579 -17.810 2.528 1.00 2.97 C ATOM 0 H ALA B 43 15.975 -15.448 3.029 1.00 2.65 H new ATOM 0 HA ALA B 43 14.491 -17.697 2.087 1.00 2.94 H new ATOM 0 HB1 ALA B 43 16.622 -18.897 2.460 1.00 2.97 H new ATOM 0 HB2 ALA B 43 16.862 -17.375 1.570 1.00 2.97 H new ATOM 0 HB3 ALA B 43 17.269 -17.468 3.300 1.00 2.97 H new ATOM 1619 N GLU B 44 15.202 -17.526 5.295 1.00 3.13 N ATOM 1620 CA GLU B 44 14.874 -18.080 6.601 1.00 3.41 C ATOM 1621 C GLU B 44 13.405 -17.896 6.910 1.00 3.51 C ATOM 1622 O GLU B 44 12.738 -18.804 7.405 1.00 3.81 O ATOM 1623 CB GLU B 44 15.688 -17.388 7.680 1.00 3.38 C ATOM 1624 CG GLU B 44 17.167 -17.320 7.381 1.00 3.23 C ATOM 1625 CD GLU B 44 17.873 -18.653 7.578 1.00 3.42 C ATOM 1626 OE1 GLU B 44 17.482 -19.410 8.497 1.00 3.67 O ATOM 1627 OE2 GLU B 44 18.823 -18.944 6.823 1.00 3.57 O ATOM 0 H GLU B 44 15.824 -16.718 5.325 1.00 3.13 H new ATOM 0 HA GLU B 44 15.107 -19.145 6.581 1.00 3.41 H new ATOM 0 HB2 GLU B 44 15.308 -16.376 7.815 1.00 3.38 H new ATOM 0 HB3 GLU B 44 15.542 -17.912 8.624 1.00 3.38 H new ATOM 0 HG2 GLU B 44 17.310 -16.988 6.353 1.00 3.23 H new ATOM 0 HG3 GLU B 44 17.629 -16.571 8.025 1.00 3.23 H new ATOM 1634 N LEU B 45 12.915 -16.702 6.632 1.00 3.28 N ATOM 1635 CA LEU B 45 11.514 -16.387 6.874 1.00 3.36 C ATOM 1636 C LEU B 45 10.639 -16.895 5.734 1.00 3.35 C ATOM 1637 O LEU B 45 9.422 -16.703 5.752 1.00 3.40 O ATOM 1638 CB LEU B 45 11.321 -14.877 7.032 1.00 3.17 C ATOM 1639 CG LEU B 45 12.400 -14.150 7.840 1.00 3.15 C ATOM 1640 CD1 LEU B 45 11.972 -12.718 8.111 1.00 3.11 C ATOM 1641 CD2 LEU B 45 12.704 -14.886 9.137 1.00 3.47 C ATOM 0 H LEU B 45 13.462 -15.935 6.240 1.00 3.28 H new ATOM 0 HA LEU B 45 11.216 -16.884 7.797 1.00 3.36 H new ATOM 0 HB2 LEU B 45 11.273 -14.430 6.039 1.00 3.17 H new ATOM 0 HB3 LEU B 45 10.356 -14.700 7.508 1.00 3.17 H new ATOM 0 HG LEU B 45 13.318 -14.132 7.253 1.00 3.15 H new ATOM 0 HD11 LEU B 45 12.746 -12.210 8.686 1.00 3.11 H new ATOM 0 HD12 LEU B 45 11.822 -12.198 7.165 1.00 3.11 H new ATOM 0 HD13 LEU B 45 11.040 -12.718 8.677 1.00 3.11 H new ATOM 0 HD21 LEU B 45 13.473 -14.347 9.690 1.00 3.47 H new ATOM 0 HD22 LEU B 45 11.799 -14.947 9.741 1.00 3.47 H new ATOM 0 HD23 LEU B 45 13.058 -15.892 8.910 1.00 3.47 H new