USER MOD reduce.3.24.130724 H: found=0, std=0, add=470, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 400 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 31 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 33 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Set 2.1: A 10 GLN : amide:sc= -0.249 K(o=0.96,f=0.39) USER MOD Set 2.2: A 14 THR OG1 : rot 84:sc= 1.21 USER MOD Single : A 7 MET CE :methyl 167:sc= -0.142 (180deg=-0.436) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 HIS : no HD1:sc= -0.052 K(o=-0.052,f=-0.77) USER MOD Single : A 22 SER OG : rot 180:sc= -0.0326 USER MOD Single : A 24 MET CE :methyl -158:sc=-0.00113 (180deg=-0.119) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 SER OG : rot 180:sc= 0.0769 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 SER OG : rot -89:sc= 1.24 USER MOD Single : A 53 HIS :FLIP no HD1:sc= -0.618 F(o=-1.2,f=-0.62) USER MOD Single : A 54 TYR OH : rot 30:sc= -0.0744 USER MOD Single : A 55 THR OG1 : rot 48:sc= 0.263 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -0.13 K(o=-0.13,f=-2.2!) USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 87 N MET A 7 17.156 0.106 -0.295 1.00 25.34 N ATOM 88 CA MET A 7 15.773 0.455 -0.022 1.00 14.20 C ATOM 89 C MET A 7 14.850 -0.694 -0.439 1.00 74.33 C ATOM 90 O MET A 7 15.284 -1.665 -1.071 1.00 21.31 O ATOM 91 CB MET A 7 15.406 1.766 -0.740 1.00 72.41 C ATOM 92 CG MET A 7 15.575 1.732 -2.265 1.00 75.45 C ATOM 93 SD MET A 7 14.893 3.183 -3.111 1.00 72.44 S ATOM 94 CE MET A 7 13.109 2.841 -3.030 1.00 35.13 C ATOM 0 HA MET A 7 15.644 0.615 1.048 1.00 14.20 H new ATOM 0 HB2 MET A 7 14.370 2.013 -0.509 1.00 72.41 H new ATOM 0 HB3 MET A 7 16.023 2.570 -0.338 1.00 72.41 H new ATOM 0 HG2 MET A 7 16.636 1.651 -2.502 1.00 75.45 H new ATOM 0 HG3 MET A 7 15.092 0.836 -2.655 1.00 75.45 H new ATOM 0 HE1 MET A 7 12.554 3.740 -3.298 1.00 35.13 H new ATOM 0 HE2 MET A 7 12.860 2.040 -3.726 1.00 35.13 H new ATOM 0 HE3 MET A 7 12.842 2.538 -2.018 1.00 35.13 H new ATOM 102 N LYS A 8 13.567 -0.536 -0.104 1.00 43.22 N ATOM 103 CA LYS A 8 12.475 -1.364 -0.600 1.00 61.31 C ATOM 104 C LYS A 8 12.306 -1.196 -2.113 1.00 52.13 C ATOM 105 O LYS A 8 12.913 -0.304 -2.707 1.00 35.42 O ATOM 106 CB LYS A 8 11.183 -0.997 0.147 1.00 13.24 C ATOM 107 CG LYS A 8 11.246 -1.414 1.627 1.00 74.42 C ATOM 108 CD LYS A 8 9.854 -1.639 2.241 1.00 41.11 C ATOM 109 CE LYS A 8 9.480 -0.570 3.281 1.00 65.13 C ATOM 110 NZ LYS A 8 9.853 -0.990 4.645 1.00 64.11 N ATOM 0 H LYS A 8 13.255 0.193 0.538 1.00 43.22 H new ATOM 0 HA LYS A 8 12.706 -2.413 -0.415 1.00 61.31 H new ATOM 0 HB2 LYS A 8 11.015 0.078 0.078 1.00 13.24 H new ATOM 0 HB3 LYS A 8 10.334 -1.484 -0.333 1.00 13.24 H new ATOM 0 HG2 LYS A 8 11.831 -2.330 1.718 1.00 74.42 H new ATOM 0 HG3 LYS A 8 11.769 -0.644 2.195 1.00 74.42 H new ATOM 0 HD2 LYS A 8 9.108 -1.643 1.446 1.00 41.11 H new ATOM 0 HD3 LYS A 8 9.824 -2.622 2.711 1.00 41.11 H new ATOM 0 HE2 LYS A 8 9.981 0.367 3.038 1.00 65.13 H new ATOM 0 HE3 LYS A 8 8.408 -0.379 3.238 1.00 65.13 H new ATOM 0 HZ1 LYS A 8 9.587 -0.247 5.322 1.00 64.11 H new ATOM 0 HZ2 LYS A 8 9.356 -1.871 4.885 1.00 64.11 H new ATOM 0 HZ3 LYS A 8 10.880 -1.149 4.691 1.00 64.11 H new ATOM 120 N THR A 9 11.440 -1.991 -2.737 1.00 2.20 N ATOM 121 CA THR A 9 11.041 -1.813 -4.129 1.00 15.30 C ATOM 122 C THR A 9 9.517 -1.725 -4.236 1.00 13.33 C ATOM 123 O THR A 9 8.813 -1.771 -3.224 1.00 31.53 O ATOM 124 CB THR A 9 11.603 -2.950 -4.991 1.00 1.03 C ATOM 125 OG1 THR A 9 11.020 -4.177 -4.618 1.00 34.24 O ATOM 126 CG2 THR A 9 13.129 -3.060 -4.932 1.00 42.45 C ATOM 0 H THR A 9 10.991 -2.787 -2.284 1.00 2.20 H new ATOM 0 HA THR A 9 11.455 -0.877 -4.503 1.00 15.30 H new ATOM 0 HB THR A 9 11.345 -2.710 -6.022 1.00 1.03 H new ATOM 0 HG1 THR A 9 11.385 -4.895 -5.176 1.00 34.24 H new ATOM 0 HG21 THR A 9 13.459 -3.884 -5.564 1.00 42.45 H new ATOM 0 HG22 THR A 9 13.575 -2.130 -5.286 1.00 42.45 H new ATOM 0 HG23 THR A 9 13.441 -3.244 -3.904 1.00 42.45 H new ATOM 134 N GLN A 10 9.000 -1.622 -5.466 1.00 1.10 N ATOM 135 CA GLN A 10 7.572 -1.624 -5.758 1.00 23.22 C ATOM 136 C GLN A 10 6.939 -2.878 -5.174 1.00 3.12 C ATOM 137 O GLN A 10 5.882 -2.769 -4.552 1.00 55.42 O ATOM 138 CB GLN A 10 7.353 -1.541 -7.278 1.00 32.52 C ATOM 139 CG GLN A 10 5.957 -1.066 -7.711 1.00 1.01 C ATOM 140 CD GLN A 10 4.800 -2.048 -7.501 1.00 40.34 C ATOM 141 OE1 GLN A 10 4.951 -3.264 -7.455 1.00 22.51 O ATOM 142 NE2 GLN A 10 3.596 -1.519 -7.409 1.00 35.42 N ATOM 0 H GLN A 10 9.580 -1.533 -6.300 1.00 1.10 H new ATOM 0 HA GLN A 10 7.096 -0.756 -5.302 1.00 23.22 H new ATOM 0 HB2 GLN A 10 8.097 -0.865 -7.700 1.00 32.52 H new ATOM 0 HB3 GLN A 10 7.535 -2.525 -7.710 1.00 32.52 H new ATOM 0 HG2 GLN A 10 5.727 -0.148 -7.170 1.00 1.01 H new ATOM 0 HG3 GLN A 10 5.998 -0.810 -8.770 1.00 1.01 H new ATOM 0 HE21 GLN A 10 3.479 -0.506 -7.448 1.00 35.42 H new ATOM 0 HE22 GLN A 10 2.781 -2.122 -7.299 1.00 35.42 H new ATOM 149 N GLU A 11 7.604 -4.030 -5.342 1.00 12.32 N ATOM 150 CA GLU A 11 7.112 -5.290 -4.812 1.00 42.14 C ATOM 151 C GLU A 11 6.960 -5.161 -3.309 1.00 21.43 C ATOM 152 O GLU A 11 5.877 -5.410 -2.798 1.00 64.44 O ATOM 153 CB GLU A 11 8.038 -6.464 -5.185 1.00 75.52 C ATOM 154 CG GLU A 11 7.527 -7.094 -6.495 1.00 22.40 C ATOM 155 CD GLU A 11 8.262 -8.370 -6.912 1.00 61.21 C ATOM 156 OE1 GLU A 11 9.264 -8.283 -7.667 1.00 11.33 O ATOM 157 OE2 GLU A 11 7.807 -9.480 -6.555 1.00 64.23 O ATOM 0 H GLU A 11 8.488 -4.105 -5.845 1.00 12.32 H new ATOM 0 HA GLU A 11 6.141 -5.510 -5.257 1.00 42.14 H new ATOM 0 HB2 GLU A 11 9.063 -6.114 -5.308 1.00 75.52 H new ATOM 0 HB3 GLU A 11 8.049 -7.206 -4.387 1.00 75.52 H new ATOM 0 HG2 GLU A 11 6.466 -7.320 -6.386 1.00 22.40 H new ATOM 0 HG3 GLU A 11 7.616 -6.360 -7.296 1.00 22.40 H new ATOM 162 N GLU A 12 8.006 -4.741 -2.604 1.00 3.13 N ATOM 163 CA GLU A 12 8.021 -4.722 -1.149 1.00 24.53 C ATOM 164 C GLU A 12 7.029 -3.731 -0.558 1.00 14.22 C ATOM 165 O GLU A 12 6.390 -4.036 0.448 1.00 72.13 O ATOM 166 CB GLU A 12 9.415 -4.355 -0.663 1.00 11.00 C ATOM 167 CG GLU A 12 10.434 -5.416 -1.083 1.00 22.44 C ATOM 168 CD GLU A 12 11.739 -5.195 -0.321 1.00 12.03 C ATOM 169 OE1 GLU A 12 11.779 -5.479 0.897 1.00 3.30 O ATOM 170 OE2 GLU A 12 12.687 -4.675 -0.951 1.00 31.44 O ATOM 0 H GLU A 12 8.869 -4.403 -3.029 1.00 3.13 H new ATOM 0 HA GLU A 12 7.733 -5.720 -0.818 1.00 24.53 H new ATOM 0 HB2 GLU A 12 9.704 -3.386 -1.070 1.00 11.00 H new ATOM 0 HB3 GLU A 12 9.412 -4.257 0.423 1.00 11.00 H new ATOM 0 HG2 GLU A 12 10.044 -6.413 -0.877 1.00 22.44 H new ATOM 0 HG3 GLU A 12 10.613 -5.360 -2.157 1.00 22.44 H new ATOM 175 N LEU A 13 6.921 -2.538 -1.144 1.00 62.42 N ATOM 176 CA LEU A 13 6.007 -1.500 -0.682 1.00 55.34 C ATOM 177 C LEU A 13 4.571 -1.970 -0.909 1.00 13.00 C ATOM 178 O LEU A 13 3.730 -1.813 -0.025 1.00 54.04 O ATOM 179 CB LEU A 13 6.340 -0.165 -1.396 1.00 20.22 C ATOM 180 CG LEU A 13 7.716 0.408 -0.991 1.00 45.05 C ATOM 181 CD1 LEU A 13 8.064 1.628 -1.846 1.00 41.33 C ATOM 182 CD2 LEU A 13 7.802 0.803 0.488 1.00 70.43 C ATOM 0 H LEU A 13 7.471 -2.266 -1.959 1.00 62.42 H new ATOM 0 HA LEU A 13 6.120 -1.317 0.387 1.00 55.34 H new ATOM 0 HB2 LEU A 13 6.321 -0.321 -2.475 1.00 20.22 H new ATOM 0 HB3 LEU A 13 5.566 0.567 -1.166 1.00 20.22 H new ATOM 0 HG LEU A 13 8.431 -0.397 -1.160 1.00 45.05 H new ATOM 0 HD11 LEU A 13 9.037 2.017 -1.546 1.00 41.33 H new ATOM 0 HD12 LEU A 13 8.098 1.339 -2.896 1.00 41.33 H new ATOM 0 HD13 LEU A 13 7.306 2.399 -1.706 1.00 41.33 H new ATOM 0 HD21 LEU A 13 8.795 1.197 0.702 1.00 70.43 H new ATOM 0 HD22 LEU A 13 7.054 1.566 0.705 1.00 70.43 H new ATOM 0 HD23 LEU A 13 7.618 -0.073 1.110 1.00 70.43 H new ATOM 193 N THR A 14 4.305 -2.613 -2.047 1.00 44.33 N ATOM 194 CA THR A 14 3.045 -3.297 -2.294 1.00 34.51 C ATOM 195 C THR A 14 2.832 -4.434 -1.285 1.00 54.21 C ATOM 196 O THR A 14 1.733 -4.509 -0.741 1.00 40.21 O ATOM 197 CB THR A 14 2.972 -3.783 -3.752 1.00 60.12 C ATOM 198 OG1 THR A 14 3.159 -2.682 -4.618 1.00 14.24 O ATOM 199 CG2 THR A 14 1.628 -4.431 -4.096 1.00 13.24 C ATOM 0 H THR A 14 4.964 -2.671 -2.824 1.00 44.33 H new ATOM 0 HA THR A 14 2.227 -2.591 -2.149 1.00 34.51 H new ATOM 0 HB THR A 14 3.752 -4.534 -3.875 1.00 60.12 H new ATOM 0 HG1 THR A 14 4.118 -2.522 -4.742 1.00 14.24 H new ATOM 0 HG21 THR A 14 1.636 -4.754 -5.137 1.00 13.24 H new ATOM 0 HG22 THR A 14 1.464 -5.293 -3.450 1.00 13.24 H new ATOM 0 HG23 THR A 14 0.826 -3.708 -3.946 1.00 13.24 H new ATOM 207 N GLU A 15 3.830 -5.288 -1.002 1.00 40.35 N ATOM 208 CA GLU A 15 3.685 -6.445 -0.118 1.00 34.12 C ATOM 209 C GLU A 15 3.134 -6.000 1.219 1.00 32.40 C ATOM 210 O GLU A 15 2.155 -6.575 1.667 1.00 2.04 O ATOM 211 CB GLU A 15 5.000 -7.219 0.128 1.00 74.35 C ATOM 212 CG GLU A 15 5.461 -8.175 -0.977 1.00 61.44 C ATOM 213 CD GLU A 15 4.408 -9.214 -1.351 1.00 40.11 C ATOM 214 OE1 GLU A 15 3.465 -8.840 -2.087 1.00 64.23 O ATOM 215 OE2 GLU A 15 4.565 -10.404 -0.983 1.00 14.41 O ATOM 0 H GLU A 15 4.769 -5.189 -1.388 1.00 40.35 H new ATOM 0 HA GLU A 15 3.003 -7.125 -0.629 1.00 34.12 H new ATOM 0 HB2 GLU A 15 5.794 -6.492 0.300 1.00 74.35 H new ATOM 0 HB3 GLU A 15 4.888 -7.793 1.048 1.00 74.35 H new ATOM 0 HG2 GLU A 15 5.722 -7.597 -1.863 1.00 61.44 H new ATOM 0 HG3 GLU A 15 6.367 -8.686 -0.652 1.00 61.44 H new ATOM 220 N ILE A 16 3.715 -4.961 1.813 1.00 3.21 N ATOM 221 CA ILE A 16 3.307 -4.432 3.106 1.00 65.43 C ATOM 222 C ILE A 16 1.816 -4.109 3.060 1.00 45.15 C ATOM 223 O ILE A 16 1.015 -4.668 3.805 1.00 22.32 O ATOM 224 CB ILE A 16 4.160 -3.182 3.429 1.00 23.13 C ATOM 225 CG1 ILE A 16 5.647 -3.541 3.575 1.00 53.43 C ATOM 226 CG2 ILE A 16 3.671 -2.504 4.708 1.00 4.04 C ATOM 227 CD1 ILE A 16 6.590 -2.354 3.391 1.00 13.00 C ATOM 0 H ILE A 16 4.498 -4.455 1.399 1.00 3.21 H new ATOM 0 HA ILE A 16 3.469 -5.164 3.898 1.00 65.43 H new ATOM 0 HB ILE A 16 4.049 -2.491 2.593 1.00 23.13 H new ATOM 0 HG12 ILE A 16 5.811 -3.974 4.562 1.00 53.43 H new ATOM 0 HG13 ILE A 16 5.899 -4.309 2.844 1.00 53.43 H new ATOM 0 HG21 ILE A 16 4.286 -1.628 4.914 1.00 4.04 H new ATOM 0 HG22 ILE A 16 2.633 -2.197 4.583 1.00 4.04 H new ATOM 0 HG23 ILE A 16 3.744 -3.203 5.541 1.00 4.04 H new ATOM 0 HD11 ILE A 16 7.621 -2.687 3.509 1.00 13.00 H new ATOM 0 HD12 ILE A 16 6.456 -1.934 2.394 1.00 13.00 H new ATOM 0 HD13 ILE A 16 6.367 -1.593 4.139 1.00 13.00 H new ATOM 238 N VAL A 17 1.441 -3.197 2.167 1.00 24.51 N ATOM 239 CA VAL A 17 0.094 -2.666 2.091 1.00 31.22 C ATOM 240 C VAL A 17 -0.907 -3.787 1.763 1.00 22.34 C ATOM 241 O VAL A 17 -2.047 -3.773 2.238 1.00 43.34 O ATOM 242 CB VAL A 17 0.127 -1.508 1.076 1.00 65.53 C ATOM 243 CG1 VAL A 17 -1.265 -0.962 0.792 1.00 22.22 C ATOM 244 CG2 VAL A 17 0.988 -0.352 1.608 1.00 54.41 C ATOM 0 H VAL A 17 2.075 -2.805 1.471 1.00 24.51 H new ATOM 0 HA VAL A 17 -0.254 -2.267 3.044 1.00 31.22 H new ATOM 0 HB VAL A 17 0.549 -1.912 0.156 1.00 65.53 H new ATOM 0 HG11 VAL A 17 -1.196 -0.147 0.071 1.00 22.22 H new ATOM 0 HG12 VAL A 17 -1.891 -1.756 0.384 1.00 22.22 H new ATOM 0 HG13 VAL A 17 -1.706 -0.592 1.717 1.00 22.22 H new ATOM 0 HG21 VAL A 17 1.001 0.458 0.879 1.00 54.41 H new ATOM 0 HG22 VAL A 17 0.569 0.011 2.547 1.00 54.41 H new ATOM 0 HG23 VAL A 17 2.006 -0.704 1.777 1.00 54.41 H new ATOM 254 N ARG A 18 -0.502 -4.782 0.973 1.00 74.43 N ATOM 255 CA ARG A 18 -1.306 -5.949 0.630 1.00 44.02 C ATOM 256 C ARG A 18 -1.513 -6.803 1.864 1.00 51.43 C ATOM 257 O ARG A 18 -2.650 -6.982 2.285 1.00 51.13 O ATOM 258 CB ARG A 18 -0.571 -6.730 -0.467 1.00 43.04 C ATOM 259 CG ARG A 18 -1.424 -7.788 -1.187 1.00 15.42 C ATOM 260 CD ARG A 18 -0.802 -9.192 -1.143 1.00 12.31 C ATOM 261 NE ARG A 18 0.409 -9.337 -1.979 1.00 51.33 N ATOM 262 CZ ARG A 18 0.647 -10.312 -2.869 1.00 0.00 C ATOM 263 NH1 ARG A 18 -0.205 -11.307 -3.063 1.00 43.33 N ATOM 264 NH2 ARG A 18 1.763 -10.302 -3.577 1.00 54.04 N ATOM 0 H ARG A 18 0.423 -4.796 0.543 1.00 74.43 H new ATOM 0 HA ARG A 18 -2.288 -5.650 0.262 1.00 44.02 H new ATOM 0 HB2 ARG A 18 -0.194 -6.023 -1.206 1.00 43.04 H new ATOM 0 HB3 ARG A 18 0.296 -7.222 -0.025 1.00 43.04 H new ATOM 0 HG2 ARG A 18 -2.414 -7.821 -0.731 1.00 15.42 H new ATOM 0 HG3 ARG A 18 -1.562 -7.490 -2.226 1.00 15.42 H new ATOM 0 HD2 ARG A 18 -0.550 -9.435 -0.111 1.00 12.31 H new ATOM 0 HD3 ARG A 18 -1.546 -9.919 -1.469 1.00 12.31 H new ATOM 0 HE ARG A 18 1.133 -8.627 -1.868 1.00 51.33 H new ATOM 0 HH11 ARG A 18 -1.072 -11.347 -2.528 1.00 43.33 H new ATOM 0 HH12 ARG A 18 0.006 -12.033 -3.748 1.00 43.33 H new ATOM 0 HH21 ARG A 18 2.443 -9.553 -3.447 1.00 54.04 H new ATOM 0 HH22 ARG A 18 1.944 -11.043 -4.254 1.00 54.04 H new ATOM 275 N ASP A 19 -0.412 -7.285 2.430 1.00 11.01 N ATOM 276 CA ASP A 19 -0.301 -8.202 3.555 1.00 2.32 C ATOM 277 C ASP A 19 -1.074 -7.675 4.753 1.00 34.50 C ATOM 278 O ASP A 19 -1.790 -8.420 5.429 1.00 10.21 O ATOM 279 CB ASP A 19 1.183 -8.331 3.912 1.00 3.01 C ATOM 280 CG ASP A 19 1.408 -9.244 5.102 1.00 31.53 C ATOM 281 OD1 ASP A 19 0.984 -10.415 5.057 1.00 12.41 O ATOM 282 OD2 ASP A 19 2.077 -8.796 6.061 1.00 5.44 O ATOM 0 H ASP A 19 0.508 -7.018 2.080 1.00 11.01 H new ATOM 0 HA ASP A 19 -0.718 -9.172 3.285 1.00 2.32 H new ATOM 0 HB2 ASP A 19 1.730 -8.717 3.052 1.00 3.01 H new ATOM 0 HB3 ASP A 19 1.589 -7.344 4.132 1.00 3.01 H new ATOM 286 N HIS A 20 -0.985 -6.359 4.964 1.00 31.13 N ATOM 287 CA HIS A 20 -1.683 -5.693 6.060 1.00 70.24 C ATOM 288 C HIS A 20 -3.178 -5.957 5.947 1.00 43.14 C ATOM 289 O HIS A 20 -3.828 -6.317 6.932 1.00 63.33 O ATOM 290 CB HIS A 20 -1.452 -4.178 6.057 1.00 63.15 C ATOM 291 CG HIS A 20 -0.134 -3.709 6.611 1.00 51.35 C ATOM 292 ND1 HIS A 20 0.705 -4.357 7.490 1.00 11.10 N ATOM 293 CD2 HIS A 20 0.389 -2.473 6.378 1.00 14.33 C ATOM 294 CE1 HIS A 20 1.731 -3.528 7.747 1.00 33.24 C ATOM 295 NE2 HIS A 20 1.577 -2.353 7.111 1.00 44.45 N ATOM 0 H HIS A 20 -0.430 -5.731 4.382 1.00 31.13 H new ATOM 0 HA HIS A 20 -1.285 -6.097 6.991 1.00 70.24 H new ATOM 0 HB2 HIS A 20 -1.540 -3.819 5.031 1.00 63.15 H new ATOM 0 HB3 HIS A 20 -2.252 -3.708 6.629 1.00 63.15 H new ATOM 0 HD2 HIS A 20 -0.039 -1.715 5.738 1.00 14.33 H new ATOM 0 HE1 HIS A 20 2.570 -3.773 8.382 1.00 33.24 H new ATOM 0 HE2 HIS A 20 2.196 -1.543 7.153 1.00 44.45 H new ATOM 302 N PHE A 21 -3.707 -5.746 4.743 1.00 64.42 N ATOM 303 CA PHE A 21 -5.125 -5.682 4.478 1.00 12.22 C ATOM 304 C PHE A 21 -5.707 -7.066 4.194 1.00 12.13 C ATOM 305 O PHE A 21 -6.840 -7.328 4.581 1.00 71.23 O ATOM 306 CB PHE A 21 -5.354 -4.730 3.298 1.00 74.03 C ATOM 307 CG PHE A 21 -6.574 -3.837 3.405 1.00 21.34 C ATOM 308 CD1 PHE A 21 -7.731 -4.244 4.099 1.00 63.11 C ATOM 309 CD2 PHE A 21 -6.531 -2.556 2.831 1.00 44.13 C ATOM 310 CE1 PHE A 21 -8.818 -3.369 4.236 1.00 45.32 C ATOM 311 CE2 PHE A 21 -7.625 -1.690 2.950 1.00 12.23 C ATOM 312 CZ PHE A 21 -8.766 -2.088 3.663 1.00 73.41 C ATOM 0 H PHE A 21 -3.137 -5.612 3.908 1.00 64.42 H new ATOM 0 HA PHE A 21 -5.642 -5.305 5.361 1.00 12.22 H new ATOM 0 HB2 PHE A 21 -4.472 -4.099 3.187 1.00 74.03 H new ATOM 0 HB3 PHE A 21 -5.438 -5.323 2.387 1.00 74.03 H new ATOM 0 HD1 PHE A 21 -7.781 -5.234 4.527 1.00 63.11 H new ATOM 0 HD2 PHE A 21 -5.649 -2.237 2.295 1.00 44.13 H new ATOM 0 HE1 PHE A 21 -9.696 -3.680 4.783 1.00 45.32 H new ATOM 0 HE2 PHE A 21 -7.590 -0.713 2.492 1.00 12.23 H new ATOM 0 HZ PHE A 21 -9.601 -1.412 3.771 1.00 73.41 H new ATOM 321 N SER A 22 -4.953 -7.978 3.575 1.00 62.34 N ATOM 322 CA SER A 22 -5.459 -9.296 3.192 1.00 2.15 C ATOM 323 C SER A 22 -5.971 -10.109 4.388 1.00 13.23 C ATOM 324 O SER A 22 -6.821 -10.984 4.231 1.00 60.23 O ATOM 325 CB SER A 22 -4.385 -10.066 2.418 1.00 1.32 C ATOM 326 OG SER A 22 -3.075 -9.950 2.957 1.00 63.40 O ATOM 0 H SER A 22 -3.976 -7.823 3.326 1.00 62.34 H new ATOM 0 HA SER A 22 -6.321 -9.137 2.544 1.00 2.15 H new ATOM 0 HB2 SER A 22 -4.661 -11.120 2.389 1.00 1.32 H new ATOM 0 HB3 SER A 22 -4.373 -9.712 1.387 1.00 1.32 H new ATOM 0 HG SER A 22 -2.449 -10.469 2.410 1.00 63.40 H new ATOM 331 N ASP A 23 -5.482 -9.784 5.587 1.00 71.01 N ATOM 332 CA ASP A 23 -5.845 -10.443 6.844 1.00 73.01 C ATOM 333 C ASP A 23 -7.246 -10.003 7.312 1.00 30.04 C ATOM 334 O ASP A 23 -7.830 -10.569 8.239 1.00 34.11 O ATOM 335 CB ASP A 23 -4.763 -10.120 7.888 1.00 71.42 C ATOM 336 CG ASP A 23 -4.610 -11.210 8.954 1.00 50.13 C ATOM 337 OD1 ASP A 23 -3.862 -12.177 8.709 1.00 13.14 O ATOM 338 OD2 ASP A 23 -5.116 -11.029 10.090 1.00 43.24 O ATOM 0 H ASP A 23 -4.803 -9.033 5.714 1.00 71.01 H new ATOM 0 HA ASP A 23 -5.893 -11.523 6.702 1.00 73.01 H new ATOM 0 HB2 ASP A 23 -3.808 -9.980 7.381 1.00 71.42 H new ATOM 0 HB3 ASP A 23 -5.007 -9.176 8.375 1.00 71.42 H new ATOM 342 N MET A 24 -7.810 -8.979 6.662 1.00 65.40 N ATOM 343 CA MET A 24 -9.103 -8.362 6.926 1.00 21.22 C ATOM 344 C MET A 24 -10.076 -8.558 5.752 1.00 62.13 C ATOM 345 O MET A 24 -11.164 -7.979 5.797 1.00 65.20 O ATOM 346 CB MET A 24 -8.924 -6.874 7.283 1.00 45.23 C ATOM 347 CG MET A 24 -8.049 -6.657 8.525 1.00 14.24 C ATOM 348 SD MET A 24 -8.007 -4.945 9.127 1.00 13.33 S ATOM 349 CE MET A 24 -6.936 -4.190 7.872 1.00 52.31 C ATOM 0 H MET A 24 -7.334 -8.530 5.880 1.00 65.40 H new ATOM 0 HA MET A 24 -9.550 -8.862 7.785 1.00 21.22 H new ATOM 0 HB2 MET A 24 -8.478 -6.354 6.435 1.00 45.23 H new ATOM 0 HB3 MET A 24 -9.903 -6.426 7.452 1.00 45.23 H new ATOM 0 HG2 MET A 24 -8.411 -7.302 9.326 1.00 14.24 H new ATOM 0 HG3 MET A 24 -7.031 -6.973 8.297 1.00 14.24 H new ATOM 0 HE1 MET A 24 -6.491 -3.280 8.274 1.00 52.31 H new ATOM 0 HE2 MET A 24 -6.147 -4.890 7.598 1.00 52.31 H new ATOM 0 HE3 MET A 24 -7.526 -3.946 6.989 1.00 52.31 H new ATOM 357 N GLY A 25 -9.711 -9.332 4.720 1.00 74.40 N ATOM 358 CA GLY A 25 -10.577 -9.722 3.608 1.00 24.13 C ATOM 359 C GLY A 25 -9.855 -9.664 2.258 1.00 33.11 C ATOM 360 O GLY A 25 -8.662 -9.364 2.195 1.00 33.42 O ATOM 0 H GLY A 25 -8.769 -9.715 4.638 1.00 74.40 H new ATOM 0 HA2 GLY A 25 -10.947 -10.734 3.776 1.00 24.13 H new ATOM 0 HA3 GLY A 25 -11.447 -9.065 3.581 1.00 24.13 H new ATOM 364 N GLU A 26 -10.565 -9.974 1.171 1.00 20.32 N ATOM 365 CA GLU A 26 -9.995 -10.162 -0.157 1.00 72.10 C ATOM 366 C GLU A 26 -10.173 -8.882 -0.970 1.00 72.22 C ATOM 367 O GLU A 26 -11.288 -8.387 -1.182 1.00 72.24 O ATOM 368 CB GLU A 26 -10.599 -11.364 -0.894 1.00 12.32 C ATOM 369 CG GLU A 26 -10.265 -12.719 -0.267 1.00 0.12 C ATOM 370 CD GLU A 26 -10.845 -13.862 -1.110 1.00 1.51 C ATOM 371 OE1 GLU A 26 -10.237 -14.191 -2.156 1.00 12.54 O ATOM 372 OE2 GLU A 26 -11.885 -14.455 -0.732 1.00 60.21 O ATOM 0 H GLU A 26 -11.576 -10.104 1.195 1.00 20.32 H new ATOM 0 HA GLU A 26 -8.933 -10.378 -0.037 1.00 72.10 H new ATOM 0 HB2 GLU A 26 -11.682 -11.249 -0.926 1.00 12.32 H new ATOM 0 HB3 GLU A 26 -10.247 -11.357 -1.926 1.00 12.32 H new ATOM 0 HG2 GLU A 26 -9.184 -12.832 -0.186 1.00 0.12 H new ATOM 0 HG3 GLU A 26 -10.667 -12.766 0.745 1.00 0.12 H new ATOM 377 N ILE A 27 -9.052 -8.339 -1.431 1.00 42.22 N ATOM 378 CA ILE A 27 -9.013 -7.144 -2.247 1.00 40.32 C ATOM 379 C ILE A 27 -9.439 -7.522 -3.667 1.00 64.43 C ATOM 380 O ILE A 27 -8.889 -8.448 -4.272 1.00 11.15 O ATOM 381 CB ILE A 27 -7.613 -6.501 -2.220 1.00 20.12 C ATOM 382 CG1 ILE A 27 -7.182 -6.012 -0.821 1.00 14.32 C ATOM 383 CG2 ILE A 27 -7.613 -5.280 -3.147 1.00 55.33 C ATOM 384 CD1 ILE A 27 -6.705 -7.123 0.124 1.00 0.25 C ATOM 0 H ILE A 27 -8.129 -8.730 -1.241 1.00 42.22 H new ATOM 0 HA ILE A 27 -9.701 -6.397 -1.851 1.00 40.32 H new ATOM 0 HB ILE A 27 -6.913 -7.275 -2.536 1.00 20.12 H new ATOM 0 HG12 ILE A 27 -6.381 -5.282 -0.936 1.00 14.32 H new ATOM 0 HG13 ILE A 27 -8.021 -5.494 -0.357 1.00 14.32 H new ATOM 0 HG21 ILE A 27 -6.627 -4.815 -3.137 1.00 55.33 H new ATOM 0 HG22 ILE A 27 -7.856 -5.594 -4.162 1.00 55.33 H new ATOM 0 HG23 ILE A 27 -8.356 -4.561 -2.802 1.00 55.33 H new ATOM 0 HD11 ILE A 27 -6.422 -6.689 1.083 1.00 0.25 H new ATOM 0 HD12 ILE A 27 -7.510 -7.843 0.275 1.00 0.25 H new ATOM 0 HD13 ILE A 27 -5.844 -7.628 -0.314 1.00 0.25 H new ATOM 395 N ALA A 28 -10.358 -6.741 -4.233 1.00 61.04 N ATOM 396 CA ALA A 28 -10.711 -6.810 -5.640 1.00 31.53 C ATOM 397 C ALA A 28 -9.561 -6.222 -6.459 1.00 52.03 C ATOM 398 O ALA A 28 -8.852 -6.948 -7.154 1.00 2.33 O ATOM 399 CB ALA A 28 -12.034 -6.069 -5.892 1.00 2.35 C ATOM 0 H ALA A 28 -10.882 -6.035 -3.716 1.00 61.04 H new ATOM 0 HA ALA A 28 -10.863 -7.845 -5.945 1.00 31.53 H new ATOM 0 HB1 ALA A 28 -12.288 -6.128 -6.950 1.00 2.35 H new ATOM 0 HB2 ALA A 28 -12.827 -6.529 -5.302 1.00 2.35 H new ATOM 0 HB3 ALA A 28 -11.927 -5.024 -5.602 1.00 2.35 H new ATOM 405 N THR A 29 -9.356 -4.910 -6.365 1.00 14.14 N ATOM 406 CA THR A 29 -8.420 -4.138 -7.174 1.00 55.30 C ATOM 407 C THR A 29 -7.334 -3.632 -6.209 1.00 63.33 C ATOM 408 O THR A 29 -7.626 -2.842 -5.306 1.00 32.33 O ATOM 409 CB THR A 29 -9.240 -3.072 -7.947 1.00 51.40 C ATOM 410 OG1 THR A 29 -10.216 -3.718 -8.747 1.00 55.12 O ATOM 411 CG2 THR A 29 -8.496 -2.128 -8.909 1.00 73.30 C ATOM 0 H THR A 29 -9.861 -4.332 -5.693 1.00 14.14 H new ATOM 0 HA THR A 29 -7.892 -4.691 -7.951 1.00 55.30 H new ATOM 0 HB THR A 29 -9.620 -2.450 -7.136 1.00 51.40 H new ATOM 0 HG1 THR A 29 -10.736 -3.046 -9.235 1.00 55.12 H new ATOM 0 HG21 THR A 29 -9.208 -1.444 -9.370 1.00 73.30 H new ATOM 0 HG22 THR A 29 -7.751 -1.557 -8.355 1.00 73.30 H new ATOM 0 HG23 THR A 29 -8.002 -2.714 -9.684 1.00 73.30 H new ATOM 419 N LEU A 30 -6.113 -4.181 -6.353 1.00 23.51 N ATOM 420 CA LEU A 30 -4.881 -3.835 -5.627 1.00 44.32 C ATOM 421 C LEU A 30 -3.850 -3.297 -6.646 1.00 72.13 C ATOM 422 O LEU A 30 -3.456 -4.040 -7.547 1.00 55.34 O ATOM 423 CB LEU A 30 -4.386 -5.107 -4.894 1.00 54.33 C ATOM 424 CG LEU A 30 -3.343 -4.953 -3.768 1.00 71.54 C ATOM 425 CD1 LEU A 30 -1.931 -4.740 -4.314 1.00 62.43 C ATOM 426 CD2 LEU A 30 -3.683 -3.870 -2.736 1.00 13.31 C ATOM 0 H LEU A 30 -5.953 -4.930 -7.027 1.00 23.51 H new ATOM 0 HA LEU A 30 -5.045 -3.057 -4.881 1.00 44.32 H new ATOM 0 HB2 LEU A 30 -5.258 -5.606 -4.471 1.00 54.33 H new ATOM 0 HB3 LEU A 30 -3.967 -5.779 -5.643 1.00 54.33 H new ATOM 0 HG LEU A 30 -3.376 -5.905 -3.239 1.00 71.54 H new ATOM 0 HD11 LEU A 30 -1.232 -4.637 -3.484 1.00 62.43 H new ATOM 0 HD12 LEU A 30 -1.645 -5.595 -4.926 1.00 62.43 H new ATOM 0 HD13 LEU A 30 -1.909 -3.836 -4.922 1.00 62.43 H new ATOM 0 HD21 LEU A 30 -2.898 -3.828 -1.980 1.00 13.31 H new ATOM 0 HD22 LEU A 30 -3.759 -2.904 -3.234 1.00 13.31 H new ATOM 0 HD23 LEU A 30 -4.634 -4.108 -2.259 1.00 13.31 H new ATOM 437 N TYR A 31 -3.492 -2.006 -6.601 1.00 13.35 N ATOM 438 CA TYR A 31 -2.641 -1.279 -7.560 1.00 63.11 C ATOM 439 C TYR A 31 -1.936 -0.141 -6.825 1.00 41.23 C ATOM 440 O TYR A 31 -2.030 -0.054 -5.597 1.00 22.44 O ATOM 441 CB TYR A 31 -3.409 -0.756 -8.796 1.00 35.14 C ATOM 442 CG TYR A 31 -4.224 0.534 -8.671 1.00 52.24 C ATOM 443 CD1 TYR A 31 -5.014 0.822 -7.539 1.00 20.54 C ATOM 444 CD2 TYR A 31 -4.216 1.449 -9.742 1.00 61.45 C ATOM 445 CE1 TYR A 31 -5.833 1.961 -7.505 1.00 53.10 C ATOM 446 CE2 TYR A 31 -5.018 2.602 -9.716 1.00 74.23 C ATOM 447 CZ TYR A 31 -5.840 2.856 -8.598 1.00 54.03 C ATOM 448 OH TYR A 31 -6.616 3.969 -8.580 1.00 75.14 O ATOM 0 H TYR A 31 -3.809 -1.400 -5.844 1.00 13.35 H new ATOM 0 HA TYR A 31 -1.910 -1.983 -7.957 1.00 63.11 H new ATOM 0 HB2 TYR A 31 -2.684 -0.611 -9.597 1.00 35.14 H new ATOM 0 HB3 TYR A 31 -4.088 -1.545 -9.120 1.00 35.14 H new ATOM 0 HD1 TYR A 31 -4.988 0.158 -6.688 1.00 20.54 H new ATOM 0 HD2 TYR A 31 -3.583 1.261 -10.597 1.00 61.45 H new ATOM 0 HE1 TYR A 31 -6.457 2.153 -6.645 1.00 53.10 H new ATOM 0 HE2 TYR A 31 -5.005 3.291 -10.548 1.00 74.23 H new ATOM 0 HH TYR A 31 -6.492 4.467 -9.415 1.00 75.14 H new ATOM 457 N VAL A 32 -1.214 0.725 -7.535 1.00 3.34 N ATOM 458 CA VAL A 32 -0.532 1.866 -6.940 1.00 71.33 C ATOM 459 C VAL A 32 -0.591 3.030 -7.936 1.00 34.44 C ATOM 460 O VAL A 32 -0.189 2.893 -9.096 1.00 31.33 O ATOM 461 CB VAL A 32 0.930 1.485 -6.631 1.00 31.52 C ATOM 462 CG1 VAL A 32 1.638 2.546 -5.812 1.00 41.15 C ATOM 463 CG2 VAL A 32 1.137 0.155 -5.879 1.00 52.23 C ATOM 0 H VAL A 32 -1.087 0.651 -8.544 1.00 3.34 H new ATOM 0 HA VAL A 32 -1.012 2.161 -6.007 1.00 71.33 H new ATOM 0 HB VAL A 32 1.349 1.383 -7.632 1.00 31.52 H new ATOM 0 HG11 VAL A 32 2.664 2.233 -5.620 1.00 41.15 H new ATOM 0 HG12 VAL A 32 1.643 3.487 -6.362 1.00 41.15 H new ATOM 0 HG13 VAL A 32 1.117 2.682 -4.864 1.00 41.15 H new ATOM 0 HG21 VAL A 32 2.202 -0.009 -5.717 1.00 52.23 H new ATOM 0 HG22 VAL A 32 0.626 0.197 -4.917 1.00 52.23 H new ATOM 0 HG23 VAL A 32 0.729 -0.665 -6.471 1.00 52.23 H new ATOM 473 N GLN A 33 -1.063 4.203 -7.507 1.00 4.00 N ATOM 474 CA GLN A 33 -1.056 5.388 -8.369 1.00 14.11 C ATOM 475 C GLN A 33 0.267 6.171 -8.292 1.00 23.51 C ATOM 476 O GLN A 33 0.475 7.087 -9.092 1.00 74.45 O ATOM 477 CB GLN A 33 -2.284 6.275 -8.105 1.00 44.04 C ATOM 478 CG GLN A 33 -3.612 5.548 -8.387 1.00 14.42 C ATOM 479 CD GLN A 33 -4.730 6.502 -8.820 1.00 75.33 C ATOM 480 OE1 GLN A 33 -4.872 6.839 -9.998 1.00 15.43 O ATOM 481 NE2 GLN A 33 -5.576 6.953 -7.911 1.00 51.02 N ATOM 0 H GLN A 33 -1.452 4.358 -6.577 1.00 4.00 H new ATOM 0 HA GLN A 33 -1.127 5.036 -9.398 1.00 14.11 H new ATOM 0 HB2 GLN A 33 -2.270 6.609 -7.067 1.00 44.04 H new ATOM 0 HB3 GLN A 33 -2.223 7.168 -8.728 1.00 44.04 H new ATOM 0 HG2 GLN A 33 -3.455 4.802 -9.166 1.00 14.42 H new ATOM 0 HG3 GLN A 33 -3.925 5.012 -7.491 1.00 14.42 H new ATOM 0 HE21 GLN A 33 -5.468 6.681 -6.934 1.00 51.02 H new ATOM 0 HE22 GLN A 33 -6.337 7.574 -8.186 1.00 51.02 H new ATOM 488 N VAL A 34 1.196 5.798 -7.405 1.00 73.12 N ATOM 489 CA VAL A 34 2.461 6.504 -7.157 1.00 40.33 C ATOM 490 C VAL A 34 3.421 5.547 -6.441 1.00 21.10 C ATOM 491 O VAL A 34 3.128 5.102 -5.335 1.00 31.41 O ATOM 492 CB VAL A 34 2.268 7.796 -6.312 1.00 53.02 C ATOM 493 CG1 VAL A 34 2.048 9.051 -7.166 1.00 35.51 C ATOM 494 CG2 VAL A 34 1.107 7.712 -5.312 1.00 74.14 C ATOM 0 H VAL A 34 1.086 4.970 -6.820 1.00 73.12 H new ATOM 0 HA VAL A 34 2.870 6.817 -8.118 1.00 40.33 H new ATOM 0 HB VAL A 34 3.209 7.877 -5.768 1.00 53.02 H new ATOM 0 HG11 VAL A 34 1.920 9.916 -6.515 1.00 35.51 H new ATOM 0 HG12 VAL A 34 2.912 9.207 -7.812 1.00 35.51 H new ATOM 0 HG13 VAL A 34 1.155 8.923 -7.778 1.00 35.51 H new ATOM 0 HG21 VAL A 34 1.034 8.649 -4.760 1.00 74.14 H new ATOM 0 HG22 VAL A 34 0.176 7.534 -5.850 1.00 74.14 H new ATOM 0 HG23 VAL A 34 1.285 6.893 -4.615 1.00 74.14 H new ATOM 504 N TYR A 35 4.548 5.191 -7.053 1.00 41.35 N ATOM 505 CA TYR A 35 5.600 4.393 -6.428 1.00 14.03 C ATOM 506 C TYR A 35 6.792 5.309 -6.211 1.00 41.31 C ATOM 507 O TYR A 35 7.270 5.929 -7.168 1.00 31.52 O ATOM 508 CB TYR A 35 5.960 3.211 -7.338 1.00 74.15 C ATOM 509 CG TYR A 35 7.332 2.602 -7.086 1.00 52.44 C ATOM 510 CD1 TYR A 35 7.638 2.023 -5.841 1.00 63.13 C ATOM 511 CD2 TYR A 35 8.317 2.642 -8.094 1.00 75.55 C ATOM 512 CE1 TYR A 35 8.904 1.447 -5.628 1.00 61.24 C ATOM 513 CE2 TYR A 35 9.571 2.036 -7.898 1.00 52.43 C ATOM 514 CZ TYR A 35 9.860 1.409 -6.667 1.00 14.33 C ATOM 515 OH TYR A 35 11.016 0.704 -6.506 1.00 11.41 O ATOM 0 H TYR A 35 4.760 5.454 -8.015 1.00 41.35 H new ATOM 0 HA TYR A 35 5.274 3.981 -5.473 1.00 14.03 H new ATOM 0 HB2 TYR A 35 5.206 2.434 -7.215 1.00 74.15 H new ATOM 0 HB3 TYR A 35 5.911 3.542 -8.375 1.00 74.15 H new ATOM 0 HD1 TYR A 35 6.903 2.021 -5.050 1.00 63.13 H new ATOM 0 HD2 TYR A 35 8.106 3.144 -9.027 1.00 75.55 H new ATOM 0 HE1 TYR A 35 9.147 1.030 -4.662 1.00 61.24 H new ATOM 0 HE2 TYR A 35 10.309 2.050 -8.686 1.00 52.43 H new ATOM 0 HH TYR A 35 11.562 0.782 -7.316 1.00 11.41 H new ATOM 524 N GLU A 36 7.263 5.442 -4.971 1.00 0.13 N ATOM 525 CA GLU A 36 8.481 6.187 -4.726 1.00 62.34 C ATOM 526 C GLU A 36 9.702 5.321 -5.053 1.00 12.24 C ATOM 527 O GLU A 36 10.031 4.391 -4.326 1.00 2.31 O ATOM 528 CB GLU A 36 8.460 6.662 -3.279 1.00 63.32 C ATOM 529 CG GLU A 36 7.874 8.077 -3.190 1.00 74.52 C ATOM 530 CD GLU A 36 6.471 8.236 -3.782 1.00 51.15 C ATOM 531 OE1 GLU A 36 5.479 7.886 -3.104 1.00 42.01 O ATOM 532 OE2 GLU A 36 6.382 8.801 -4.896 1.00 64.52 O ATOM 0 H GLU A 36 6.823 5.048 -4.139 1.00 0.13 H new ATOM 0 HA GLU A 36 8.547 7.062 -5.373 1.00 62.34 H new ATOM 0 HB2 GLU A 36 7.867 5.977 -2.673 1.00 63.32 H new ATOM 0 HB3 GLU A 36 9.471 6.654 -2.872 1.00 63.32 H new ATOM 0 HG2 GLU A 36 7.846 8.377 -2.142 1.00 74.52 H new ATOM 0 HG3 GLU A 36 8.547 8.765 -3.701 1.00 74.52 H new ATOM 537 N SER A 37 10.410 5.644 -6.134 1.00 44.34 N ATOM 538 CA SER A 37 11.602 4.928 -6.588 1.00 33.30 C ATOM 539 C SER A 37 12.885 5.275 -5.809 1.00 0.02 C ATOM 540 O SER A 37 13.977 4.829 -6.180 1.00 64.42 O ATOM 541 CB SER A 37 11.763 5.164 -8.094 1.00 23.22 C ATOM 542 OG SER A 37 11.497 6.512 -8.448 1.00 31.41 O ATOM 0 H SER A 37 10.164 6.431 -6.734 1.00 44.34 H new ATOM 0 HA SER A 37 11.452 3.868 -6.385 1.00 33.30 H new ATOM 0 HB2 SER A 37 12.777 4.902 -8.396 1.00 23.22 H new ATOM 0 HB3 SER A 37 11.087 4.505 -8.639 1.00 23.22 H new ATOM 0 HG SER A 37 11.611 6.625 -9.415 1.00 31.41 H new ATOM 547 N SER A 38 12.781 6.075 -4.747 1.00 63.14 N ATOM 548 CA SER A 38 13.895 6.487 -3.895 1.00 3.00 C ATOM 549 C SER A 38 13.500 6.401 -2.417 1.00 54.03 C ATOM 550 O SER A 38 14.332 6.110 -1.557 1.00 43.32 O ATOM 551 CB SER A 38 14.308 7.916 -4.281 1.00 70.13 C ATOM 552 OG SER A 38 15.590 8.240 -3.790 1.00 2.01 O ATOM 0 H SER A 38 11.888 6.467 -4.447 1.00 63.14 H new ATOM 0 HA SER A 38 14.743 5.819 -4.042 1.00 3.00 H new ATOM 0 HB2 SER A 38 14.298 8.017 -5.366 1.00 70.13 H new ATOM 0 HB3 SER A 38 13.578 8.624 -3.888 1.00 70.13 H new ATOM 0 HG SER A 38 15.820 9.155 -4.055 1.00 2.01 H new ATOM 557 N LEU A 39 12.230 6.673 -2.114 1.00 62.22 N ATOM 558 CA LEU A 39 11.680 6.706 -0.774 1.00 22.14 C ATOM 559 C LEU A 39 10.944 5.387 -0.544 1.00 25.41 C ATOM 560 O LEU A 39 10.959 4.504 -1.396 1.00 32.52 O ATOM 561 CB LEU A 39 10.781 7.954 -0.603 1.00 74.13 C ATOM 562 CG LEU A 39 11.351 9.302 -1.112 1.00 73.32 C ATOM 563 CD1 LEU A 39 12.804 9.482 -0.692 1.00 44.43 C ATOM 564 CD2 LEU A 39 11.179 9.609 -2.609 1.00 53.03 C ATOM 0 H LEU A 39 11.535 6.884 -2.830 1.00 62.22 H new ATOM 0 HA LEU A 39 12.459 6.797 -0.017 1.00 22.14 H new ATOM 0 HB2 LEU A 39 9.839 7.767 -1.119 1.00 74.13 H new ATOM 0 HB3 LEU A 39 10.548 8.062 0.456 1.00 74.13 H new ATOM 0 HG LEU A 39 10.718 10.039 -0.619 1.00 73.32 H new ATOM 0 HD11 LEU A 39 13.175 10.437 -1.064 1.00 44.43 H new ATOM 0 HD12 LEU A 39 12.873 9.465 0.396 1.00 44.43 H new ATOM 0 HD13 LEU A 39 13.405 8.673 -1.106 1.00 44.43 H new ATOM 0 HD21 LEU A 39 11.620 10.580 -2.834 1.00 53.03 H new ATOM 0 HD22 LEU A 39 11.677 8.839 -3.198 1.00 53.03 H new ATOM 0 HD23 LEU A 39 10.118 9.626 -2.857 1.00 53.03 H new ATOM 575 N GLU A 40 10.286 5.234 0.597 1.00 64.51 N ATOM 576 CA GLU A 40 9.564 4.037 0.968 1.00 44.34 C ATOM 577 C GLU A 40 8.165 4.531 1.311 1.00 52.25 C ATOM 578 O GLU A 40 7.882 4.932 2.443 1.00 33.11 O ATOM 579 CB GLU A 40 10.288 3.255 2.075 1.00 51.02 C ATOM 580 CG GLU A 40 11.702 2.791 1.664 1.00 1.21 C ATOM 581 CD GLU A 40 12.843 3.790 1.928 1.00 45.43 C ATOM 582 OE1 GLU A 40 12.636 4.888 2.494 1.00 53.31 O ATOM 583 OE2 GLU A 40 14.013 3.446 1.629 1.00 32.40 O ATOM 0 H GLU A 40 10.242 5.965 1.307 1.00 64.51 H new ATOM 0 HA GLU A 40 9.504 3.294 0.172 1.00 44.34 H new ATOM 0 HB2 GLU A 40 10.362 3.881 2.965 1.00 51.02 H new ATOM 0 HB3 GLU A 40 9.691 2.384 2.346 1.00 51.02 H new ATOM 0 HG2 GLU A 40 11.927 1.865 2.193 1.00 1.21 H new ATOM 0 HG3 GLU A 40 11.691 2.556 0.600 1.00 1.21 H new ATOM 588 N SER A 41 7.354 4.638 0.261 1.00 63.13 N ATOM 589 CA SER A 41 6.054 5.281 0.225 1.00 54.34 C ATOM 590 C SER A 41 5.170 4.514 -0.751 1.00 54.03 C ATOM 591 O SER A 41 5.642 4.131 -1.828 1.00 52.25 O ATOM 592 CB SER A 41 6.299 6.729 -0.200 1.00 62.11 C ATOM 593 OG SER A 41 5.146 7.464 -0.542 1.00 45.11 O ATOM 0 H SER A 41 7.611 4.249 -0.646 1.00 63.13 H new ATOM 0 HA SER A 41 5.541 5.280 1.187 1.00 54.34 H new ATOM 0 HB2 SER A 41 6.811 7.246 0.612 1.00 62.11 H new ATOM 0 HB3 SER A 41 6.976 6.729 -1.055 1.00 62.11 H new ATOM 0 HG SER A 41 4.952 7.344 -1.495 1.00 45.11 H new ATOM 598 N LEU A 42 3.919 4.263 -0.355 1.00 1.43 N ATOM 599 CA LEU A 42 2.957 3.492 -1.145 1.00 3.34 C ATOM 600 C LEU A 42 1.571 4.133 -1.035 1.00 30.40 C ATOM 601 O LEU A 42 0.948 4.069 0.028 1.00 52.04 O ATOM 602 CB LEU A 42 2.927 2.024 -0.681 1.00 30.32 C ATOM 603 CG LEU A 42 2.284 1.024 -1.671 1.00 53.14 C ATOM 604 CD1 LEU A 42 0.807 1.296 -1.972 1.00 54.34 C ATOM 605 CD2 LEU A 42 3.069 0.922 -2.980 1.00 3.14 C ATOM 0 H LEU A 42 3.542 4.594 0.533 1.00 1.43 H new ATOM 0 HA LEU A 42 3.264 3.501 -2.191 1.00 3.34 H new ATOM 0 HB2 LEU A 42 3.950 1.704 -0.481 1.00 30.32 H new ATOM 0 HB3 LEU A 42 2.386 1.971 0.264 1.00 30.32 H new ATOM 0 HG LEU A 42 2.329 0.068 -1.150 1.00 53.14 H new ATOM 0 HD11 LEU A 42 0.435 0.549 -2.674 1.00 54.34 H new ATOM 0 HD12 LEU A 42 0.232 1.244 -1.048 1.00 54.34 H new ATOM 0 HD13 LEU A 42 0.702 2.289 -2.409 1.00 54.34 H new ATOM 0 HD21 LEU A 42 2.580 0.208 -3.643 1.00 3.14 H new ATOM 0 HD22 LEU A 42 3.103 1.900 -3.461 1.00 3.14 H new ATOM 0 HD23 LEU A 42 4.084 0.585 -2.770 1.00 3.14 H new ATOM 616 N VAL A 43 1.055 4.719 -2.117 1.00 45.34 N ATOM 617 CA VAL A 43 -0.258 5.363 -2.135 1.00 65.43 C ATOM 618 C VAL A 43 -1.005 4.991 -3.431 1.00 3.20 C ATOM 619 O VAL A 43 -0.395 4.654 -4.455 1.00 24.42 O ATOM 620 CB VAL A 43 -0.076 6.887 -1.929 1.00 51.35 C ATOM 621 CG1 VAL A 43 -1.419 7.579 -1.660 1.00 13.22 C ATOM 622 CG2 VAL A 43 0.896 7.246 -0.793 1.00 31.20 C ATOM 0 H VAL A 43 1.542 4.760 -3.013 1.00 45.34 H new ATOM 0 HA VAL A 43 -0.883 5.007 -1.316 1.00 65.43 H new ATOM 0 HB VAL A 43 0.355 7.246 -2.864 1.00 51.35 H new ATOM 0 HG11 VAL A 43 -1.256 8.648 -1.520 1.00 13.22 H new ATOM 0 HG12 VAL A 43 -2.086 7.422 -2.508 1.00 13.22 H new ATOM 0 HG13 VAL A 43 -1.871 7.160 -0.761 1.00 13.22 H new ATOM 0 HG21 VAL A 43 0.972 8.330 -0.709 1.00 31.20 H new ATOM 0 HG22 VAL A 43 0.526 6.834 0.146 1.00 31.20 H new ATOM 0 HG23 VAL A 43 1.879 6.829 -1.010 1.00 31.20 H new ATOM 632 N GLY A 44 -2.341 5.032 -3.401 1.00 63.14 N ATOM 633 CA GLY A 44 -3.171 4.624 -4.532 1.00 54.11 C ATOM 634 C GLY A 44 -4.621 4.307 -4.190 1.00 35.22 C ATOM 635 O GLY A 44 -5.400 4.100 -5.122 1.00 62.11 O ATOM 0 H GLY A 44 -2.874 5.349 -2.591 1.00 63.14 H new ATOM 0 HA2 GLY A 44 -3.156 5.418 -5.279 1.00 54.11 H new ATOM 0 HA3 GLY A 44 -2.722 3.744 -4.993 1.00 54.11 H new ATOM 639 N GLY A 45 -5.035 4.279 -2.917 1.00 54.01 N ATOM 640 CA GLY A 45 -6.269 3.630 -2.519 1.00 51.12 C ATOM 641 C GLY A 45 -6.371 2.155 -2.921 1.00 33.31 C ATOM 642 O GLY A 45 -5.471 1.596 -3.546 1.00 2.01 O ATOM 0 H GLY A 45 -4.521 4.705 -2.146 1.00 54.01 H new ATOM 0 HA2 GLY A 45 -6.372 3.706 -1.437 1.00 51.12 H new ATOM 0 HA3 GLY A 45 -7.107 4.172 -2.958 1.00 51.12 H new ATOM 646 N VAL A 46 -7.442 1.481 -2.499 1.00 42.43 N ATOM 647 CA VAL A 46 -7.661 0.049 -2.710 1.00 22.53 C ATOM 648 C VAL A 46 -9.154 -0.249 -2.644 1.00 74.04 C ATOM 649 O VAL A 46 -9.858 0.474 -1.942 1.00 75.30 O ATOM 650 CB VAL A 46 -6.870 -0.741 -1.640 1.00 53.12 C ATOM 651 CG1 VAL A 46 -7.286 -0.372 -0.209 1.00 54.22 C ATOM 652 CG2 VAL A 46 -6.960 -2.255 -1.820 1.00 72.50 C ATOM 0 H VAL A 46 -8.202 1.929 -1.987 1.00 42.43 H new ATOM 0 HA VAL A 46 -7.304 -0.256 -3.694 1.00 22.53 H new ATOM 0 HB VAL A 46 -5.832 -0.444 -1.792 1.00 53.12 H new ATOM 0 HG11 VAL A 46 -6.700 -0.955 0.502 1.00 54.22 H new ATOM 0 HG12 VAL A 46 -7.108 0.690 -0.041 1.00 54.22 H new ATOM 0 HG13 VAL A 46 -8.345 -0.589 -0.071 1.00 54.22 H new ATOM 0 HG21 VAL A 46 -6.384 -2.749 -1.038 1.00 72.50 H new ATOM 0 HG22 VAL A 46 -8.002 -2.568 -1.756 1.00 72.50 H new ATOM 0 HG23 VAL A 46 -6.558 -2.530 -2.795 1.00 72.50 H new ATOM 662 N ILE A 47 -9.634 -1.280 -3.353 1.00 35.35 N ATOM 663 CA ILE A 47 -11.053 -1.608 -3.474 1.00 73.43 C ATOM 664 C ILE A 47 -11.242 -3.094 -3.134 1.00 12.52 C ATOM 665 O ILE A 47 -10.687 -3.953 -3.821 1.00 61.32 O ATOM 666 CB ILE A 47 -11.568 -1.255 -4.897 1.00 54.51 C ATOM 667 CG1 ILE A 47 -11.134 0.154 -5.380 1.00 74.30 C ATOM 668 CG2 ILE A 47 -13.102 -1.342 -4.940 1.00 55.40 C ATOM 669 CD1 ILE A 47 -9.948 0.156 -6.349 1.00 42.20 C ATOM 0 H ILE A 47 -9.030 -1.920 -3.868 1.00 35.35 H new ATOM 0 HA ILE A 47 -11.644 -1.018 -2.774 1.00 73.43 H new ATOM 0 HB ILE A 47 -11.116 -1.984 -5.570 1.00 54.51 H new ATOM 0 HG12 ILE A 47 -11.983 0.636 -5.864 1.00 74.30 H new ATOM 0 HG13 ILE A 47 -10.877 0.759 -4.511 1.00 74.30 H new ATOM 0 HG21 ILE A 47 -13.453 -1.093 -5.942 1.00 55.40 H new ATOM 0 HG22 ILE A 47 -13.416 -2.355 -4.687 1.00 55.40 H new ATOM 0 HG23 ILE A 47 -13.526 -0.640 -4.222 1.00 55.40 H new ATOM 0 HD11 ILE A 47 -9.713 1.181 -6.634 1.00 42.20 H new ATOM 0 HD12 ILE A 47 -9.081 -0.293 -5.864 1.00 42.20 H new ATOM 0 HD13 ILE A 47 -10.204 -0.419 -7.239 1.00 42.20 H new ATOM 680 N PHE A 48 -11.995 -3.410 -2.076 1.00 23.04 N ATOM 681 CA PHE A 48 -12.488 -4.761 -1.778 1.00 1.22 C ATOM 682 C PHE A 48 -13.622 -5.126 -2.730 1.00 55.30 C ATOM 683 O PHE A 48 -14.301 -4.250 -3.265 1.00 33.21 O ATOM 684 CB PHE A 48 -13.068 -4.821 -0.358 1.00 12.33 C ATOM 685 CG PHE A 48 -12.210 -5.461 0.706 1.00 61.20 C ATOM 686 CD1 PHE A 48 -10.822 -5.230 0.761 1.00 22.15 C ATOM 687 CD2 PHE A 48 -12.837 -6.219 1.713 1.00 14.11 C ATOM 688 CE1 PHE A 48 -10.081 -5.688 1.861 1.00 23.11 C ATOM 689 CE2 PHE A 48 -12.101 -6.654 2.821 1.00 34.22 C ATOM 690 CZ PHE A 48 -10.732 -6.365 2.903 1.00 72.34 C ATOM 0 H PHE A 48 -12.286 -2.718 -1.386 1.00 23.04 H new ATOM 0 HA PHE A 48 -11.648 -5.447 -1.883 1.00 1.22 H new ATOM 0 HB2 PHE A 48 -13.296 -3.803 -0.042 1.00 12.33 H new ATOM 0 HB3 PHE A 48 -14.014 -5.361 -0.401 1.00 12.33 H new ATOM 0 HD1 PHE A 48 -10.329 -4.702 -0.042 1.00 22.15 H new ATOM 0 HD2 PHE A 48 -13.885 -6.465 1.631 1.00 14.11 H new ATOM 0 HE1 PHE A 48 -9.015 -5.520 1.905 1.00 23.11 H new ATOM 0 HE2 PHE A 48 -12.586 -7.210 3.610 1.00 34.22 H new ATOM 0 HZ PHE A 48 -10.173 -6.666 3.777 1.00 72.34 H new ATOM 699 N GLU A 49 -13.915 -6.422 -2.818 1.00 13.24 N ATOM 700 CA GLU A 49 -14.989 -6.977 -3.645 1.00 60.24 C ATOM 701 C GLU A 49 -16.360 -6.516 -3.137 1.00 42.42 C ATOM 702 O GLU A 49 -17.296 -6.358 -3.916 1.00 13.23 O ATOM 703 CB GLU A 49 -14.918 -8.483 -3.545 1.00 73.43 C ATOM 704 CG GLU A 49 -13.723 -9.066 -4.304 1.00 3.45 C ATOM 705 CD GLU A 49 -13.637 -10.580 -4.133 1.00 74.24 C ATOM 706 OE1 GLU A 49 -13.600 -11.058 -2.971 1.00 75.00 O ATOM 707 OE2 GLU A 49 -13.592 -11.254 -5.192 1.00 75.10 O ATOM 0 H GLU A 49 -13.399 -7.136 -2.303 1.00 13.24 H new ATOM 0 HA GLU A 49 -14.867 -6.638 -4.674 1.00 60.24 H new ATOM 0 HB2 GLU A 49 -14.854 -8.771 -2.496 1.00 73.43 H new ATOM 0 HB3 GLU A 49 -15.839 -8.914 -3.938 1.00 73.43 H new ATOM 0 HG2 GLU A 49 -13.809 -8.823 -5.363 1.00 3.45 H new ATOM 0 HG3 GLU A 49 -12.803 -8.605 -3.945 1.00 3.45 H new ATOM 712 N ASP A 50 -16.449 -6.247 -1.831 1.00 54.14 N ATOM 713 CA ASP A 50 -17.648 -5.798 -1.126 1.00 40.11 C ATOM 714 C ASP A 50 -18.114 -4.432 -1.641 1.00 54.33 C ATOM 715 O ASP A 50 -19.276 -4.062 -1.479 1.00 33.35 O ATOM 716 CB ASP A 50 -17.337 -5.625 0.369 1.00 71.34 C ATOM 717 CG ASP A 50 -17.053 -6.873 1.204 1.00 31.43 C ATOM 718 OD1 ASP A 50 -17.412 -8.008 0.822 1.00 64.44 O ATOM 719 OD2 ASP A 50 -16.477 -6.700 2.303 1.00 13.11 O ATOM 0 H ASP A 50 -15.646 -6.342 -1.209 1.00 54.14 H new ATOM 0 HA ASP A 50 -18.421 -6.548 -1.292 1.00 40.11 H new ATOM 0 HB2 ASP A 50 -16.473 -4.966 0.454 1.00 71.34 H new ATOM 0 HB3 ASP A 50 -18.180 -5.106 0.825 1.00 71.34 H new ATOM 723 N GLY A 51 -17.203 -3.652 -2.229 1.00 71.42 N ATOM 724 CA GLY A 51 -17.364 -2.225 -2.435 1.00 12.22 C ATOM 725 C GLY A 51 -17.024 -1.475 -1.151 1.00 54.11 C ATOM 726 O GLY A 51 -17.876 -0.838 -0.529 1.00 14.34 O ATOM 0 H GLY A 51 -16.315 -4.011 -2.580 1.00 71.42 H new ATOM 0 HA2 GLY A 51 -16.716 -1.890 -3.245 1.00 12.22 H new ATOM 0 HA3 GLY A 51 -18.389 -2.005 -2.735 1.00 12.22 H new ATOM 730 N ARG A 52 -15.766 -1.597 -0.727 1.00 21.45 N ATOM 731 CA ARG A 52 -15.146 -0.849 0.352 1.00 1.43 C ATOM 732 C ARG A 52 -13.862 -0.290 -0.241 1.00 2.55 C ATOM 733 O ARG A 52 -12.899 -1.046 -0.412 1.00 54.32 O ATOM 734 CB ARG A 52 -14.892 -1.752 1.572 1.00 43.21 C ATOM 735 CG ARG A 52 -16.122 -2.533 2.036 1.00 54.21 C ATOM 736 CD ARG A 52 -15.776 -3.785 2.851 1.00 45.52 C ATOM 737 NE ARG A 52 -15.172 -3.573 4.174 1.00 43.40 N ATOM 738 CZ ARG A 52 -14.754 -4.615 4.911 1.00 21.33 C ATOM 739 NH1 ARG A 52 -14.947 -5.861 4.485 1.00 31.13 N ATOM 740 NH2 ARG A 52 -14.137 -4.437 6.071 1.00 24.41 N ATOM 0 H ARG A 52 -15.121 -2.260 -1.156 1.00 21.45 H new ATOM 0 HA ARG A 52 -15.783 -0.046 0.724 1.00 1.43 H new ATOM 0 HB2 ARG A 52 -14.097 -2.457 1.330 1.00 43.21 H new ATOM 0 HB3 ARG A 52 -14.532 -1.137 2.397 1.00 43.21 H new ATOM 0 HG2 ARG A 52 -16.753 -1.879 2.638 1.00 54.21 H new ATOM 0 HG3 ARG A 52 -16.707 -2.826 1.164 1.00 54.21 H new ATOM 0 HD2 ARG A 52 -16.689 -4.366 2.984 1.00 45.52 H new ATOM 0 HD3 ARG A 52 -15.093 -4.396 2.261 1.00 45.52 H new ATOM 0 HE ARG A 52 -15.069 -2.625 4.536 1.00 43.40 H new ATOM 0 HH11 ARG A 52 -15.415 -6.029 3.594 1.00 31.13 H new ATOM 0 HH12 ARG A 52 -14.627 -6.648 5.049 1.00 31.13 H new ATOM 0 HH21 ARG A 52 -13.971 -3.493 6.421 1.00 24.41 H new ATOM 0 HH22 ARG A 52 -13.828 -5.244 6.614 1.00 24.41 H new ATOM 751 N HIS A 53 -13.873 0.973 -0.650 1.00 43.11 N ATOM 752 CA HIS A 53 -12.729 1.663 -1.227 1.00 32.02 C ATOM 753 C HIS A 53 -12.195 2.618 -0.166 1.00 21.43 C ATOM 754 O HIS A 53 -12.966 3.267 0.542 1.00 12.21 O ATOM 755 CB HIS A 53 -13.162 2.360 -2.525 1.00 35.05 C ATOM 756 CG HIS A 53 -12.135 3.023 -3.431 1.00 54.32 C ATOM 757 ND1 HIS A 53 -10.767 3.108 -3.318 1.00 71.42 N flip ATOM 758 CD2 HIS A 53 -12.476 3.667 -4.601 1.00 12.14 C flip ATOM 759 CE1 HIS A 53 -10.280 3.821 -4.421 1.00 4.42 C flip ATOM 760 NE2 HIS A 53 -11.355 4.131 -5.167 1.00 21.32 N flip ATOM 0 H HIS A 53 -14.704 1.562 -0.587 1.00 43.11 H new ATOM 0 HA HIS A 53 -11.924 0.983 -1.505 1.00 32.02 H new ATOM 0 HB2 HIS A 53 -13.689 1.619 -3.126 1.00 35.05 H new ATOM 0 HB3 HIS A 53 -13.889 3.124 -2.251 1.00 35.05 H new ATOM 0 HD2 HIS A 53 -13.476 3.778 -4.994 1.00 12.14 H new ATOM 0 HE1 HIS A 53 -9.250 4.071 -4.630 1.00 4.42 H new ATOM 0 HE2 HIS A 53 -11.321 4.649 -6.045 1.00 21.32 H new ATOM 767 N TYR A 54 -10.873 2.709 -0.050 1.00 11.42 N ATOM 768 CA TYR A 54 -10.190 3.527 0.945 1.00 21.34 C ATOM 769 C TYR A 54 -8.988 4.187 0.300 1.00 53.22 C ATOM 770 O TYR A 54 -8.373 3.554 -0.554 1.00 65.12 O ATOM 771 CB TYR A 54 -9.703 2.602 2.065 1.00 2.51 C ATOM 772 CG TYR A 54 -10.819 1.838 2.732 1.00 25.21 C ATOM 773 CD1 TYR A 54 -11.715 2.527 3.552 1.00 14.23 C ATOM 774 CD2 TYR A 54 -11.019 0.476 2.474 1.00 52.41 C ATOM 775 CE1 TYR A 54 -12.790 1.878 4.176 1.00 43.34 C ATOM 776 CE2 TYR A 54 -12.081 -0.193 3.099 1.00 62.43 C ATOM 777 CZ TYR A 54 -12.953 0.493 3.972 1.00 23.45 C ATOM 778 OH TYR A 54 -13.939 -0.193 4.609 1.00 2.13 O ATOM 0 H TYR A 54 -10.232 2.203 -0.661 1.00 11.42 H new ATOM 0 HA TYR A 54 -10.862 4.289 1.339 1.00 21.34 H new ATOM 0 HB2 TYR A 54 -8.982 1.895 1.656 1.00 2.51 H new ATOM 0 HB3 TYR A 54 -9.178 3.195 2.815 1.00 2.51 H new ATOM 0 HD1 TYR A 54 -11.577 3.586 3.710 1.00 14.23 H new ATOM 0 HD2 TYR A 54 -10.362 -0.054 1.800 1.00 52.41 H new ATOM 0 HE1 TYR A 54 -13.479 2.428 4.800 1.00 43.34 H new ATOM 0 HE2 TYR A 54 -12.234 -1.245 2.910 1.00 62.43 H new ATOM 0 HH TYR A 54 -14.701 0.402 4.770 1.00 2.13 H new ATOM 787 N THR A 55 -8.577 5.379 0.743 1.00 71.04 N ATOM 788 CA THR A 55 -7.319 5.987 0.274 1.00 31.25 C ATOM 789 C THR A 55 -6.216 5.628 1.270 1.00 24.51 C ATOM 790 O THR A 55 -5.777 6.447 2.080 1.00 72.24 O ATOM 791 CB THR A 55 -7.484 7.502 0.059 1.00 33.22 C ATOM 792 OG1 THR A 55 -7.907 8.145 1.242 1.00 23.12 O ATOM 793 CG2 THR A 55 -8.477 7.833 -1.054 1.00 10.31 C ATOM 0 H THR A 55 -9.090 5.942 1.421 1.00 71.04 H new ATOM 0 HA THR A 55 -7.038 5.591 -0.702 1.00 31.25 H new ATOM 0 HB THR A 55 -6.499 7.867 -0.233 1.00 33.22 H new ATOM 0 HG1 THR A 55 -7.354 7.845 1.993 1.00 23.12 H new ATOM 0 HG21 THR A 55 -8.555 8.915 -1.163 1.00 10.31 H new ATOM 0 HG22 THR A 55 -8.131 7.398 -1.992 1.00 10.31 H new ATOM 0 HG23 THR A 55 -9.455 7.423 -0.803 1.00 10.31 H new ATOM 801 N PHE A 56 -5.789 4.364 1.234 1.00 64.51 N ATOM 802 CA PHE A 56 -4.582 3.943 1.925 1.00 1.20 C ATOM 803 C PHE A 56 -3.415 4.768 1.395 1.00 54.12 C ATOM 804 O PHE A 56 -3.110 4.737 0.197 1.00 43.13 O ATOM 805 CB PHE A 56 -4.349 2.431 1.765 1.00 63.44 C ATOM 806 CG PHE A 56 -4.924 1.560 2.876 1.00 64.43 C ATOM 807 CD1 PHE A 56 -6.232 1.755 3.359 1.00 70.21 C ATOM 808 CD2 PHE A 56 -4.130 0.545 3.447 1.00 52.30 C ATOM 809 CE1 PHE A 56 -6.721 0.967 4.417 1.00 53.52 C ATOM 810 CE2 PHE A 56 -4.612 -0.233 4.513 1.00 65.14 C ATOM 811 CZ PHE A 56 -5.907 -0.016 5.006 1.00 72.13 C ATOM 0 H PHE A 56 -6.267 3.617 0.730 1.00 64.51 H new ATOM 0 HA PHE A 56 -4.682 4.119 2.996 1.00 1.20 H new ATOM 0 HB2 PHE A 56 -4.781 2.112 0.816 1.00 63.44 H new ATOM 0 HB3 PHE A 56 -3.276 2.250 1.703 1.00 63.44 H new ATOM 0 HD1 PHE A 56 -6.862 2.512 2.916 1.00 70.21 H new ATOM 0 HD2 PHE A 56 -3.138 0.363 3.060 1.00 52.30 H new ATOM 0 HE1 PHE A 56 -7.727 1.118 4.779 1.00 53.52 H new ATOM 0 HE2 PHE A 56 -3.987 -0.996 4.952 1.00 65.14 H new ATOM 0 HZ PHE A 56 -6.277 -0.602 5.835 1.00 72.13 H new ATOM 820 N VAL A 57 -2.801 5.505 2.314 1.00 44.13 N ATOM 821 CA VAL A 57 -1.574 6.248 2.146 1.00 21.30 C ATOM 822 C VAL A 57 -0.642 5.716 3.222 1.00 63.34 C ATOM 823 O VAL A 57 -0.962 5.758 4.411 1.00 3.42 O ATOM 824 CB VAL A 57 -1.841 7.766 2.198 1.00 33.24 C ATOM 825 CG1 VAL A 57 -2.713 8.225 3.365 1.00 54.45 C ATOM 826 CG2 VAL A 57 -0.561 8.602 2.262 1.00 45.14 C ATOM 0 H VAL A 57 -3.179 5.600 3.257 1.00 44.13 H new ATOM 0 HA VAL A 57 -1.108 6.112 1.170 1.00 21.30 H new ATOM 0 HB VAL A 57 -2.373 7.933 1.261 1.00 33.24 H new ATOM 0 HG11 VAL A 57 -2.845 9.306 3.317 1.00 54.45 H new ATOM 0 HG12 VAL A 57 -3.686 7.738 3.306 1.00 54.45 H new ATOM 0 HG13 VAL A 57 -2.231 7.959 4.306 1.00 54.45 H new ATOM 0 HG21 VAL A 57 -0.819 9.660 2.296 1.00 45.14 H new ATOM 0 HG22 VAL A 57 0.003 8.337 3.156 1.00 45.14 H new ATOM 0 HG23 VAL A 57 0.047 8.405 1.379 1.00 45.14 H new ATOM 836 N TYR A 58 0.465 5.135 2.778 1.00 2.34 N ATOM 837 CA TYR A 58 1.516 4.610 3.623 1.00 74.31 C ATOM 838 C TYR A 58 2.732 5.499 3.413 1.00 13.22 C ATOM 839 O TYR A 58 3.318 5.512 2.326 1.00 51.32 O ATOM 840 CB TYR A 58 1.785 3.142 3.286 1.00 43.24 C ATOM 841 CG TYR A 58 2.864 2.516 4.146 1.00 22.21 C ATOM 842 CD1 TYR A 58 2.744 2.559 5.546 1.00 5.44 C ATOM 843 CD2 TYR A 58 3.970 1.867 3.564 1.00 14.44 C ATOM 844 CE1 TYR A 58 3.716 1.974 6.367 1.00 63.22 C ATOM 845 CE2 TYR A 58 4.946 1.270 4.383 1.00 41.33 C ATOM 846 CZ TYR A 58 4.828 1.330 5.791 1.00 41.24 C ATOM 847 OH TYR A 58 5.760 0.766 6.603 1.00 53.14 O ATOM 0 H TYR A 58 0.657 5.015 1.784 1.00 2.34 H new ATOM 0 HA TYR A 58 1.237 4.624 4.677 1.00 74.31 H new ATOM 0 HB2 TYR A 58 0.862 2.575 3.404 1.00 43.24 H new ATOM 0 HB3 TYR A 58 2.075 3.065 2.238 1.00 43.24 H new ATOM 0 HD1 TYR A 58 1.892 3.049 5.994 1.00 5.44 H new ATOM 0 HD2 TYR A 58 4.069 1.828 2.489 1.00 14.44 H new ATOM 0 HE1 TYR A 58 3.613 2.017 7.441 1.00 63.22 H new ATOM 0 HE2 TYR A 58 5.788 0.764 3.935 1.00 41.33 H new ATOM 0 HH TYR A 58 6.466 0.359 6.058 1.00 53.14 H new ATOM 856 N GLU A 59 3.066 6.281 4.435 1.00 50.23 N ATOM 857 CA GLU A 59 4.062 7.335 4.384 1.00 70.15 C ATOM 858 C GLU A 59 5.119 7.001 5.431 1.00 53.31 C ATOM 859 O GLU A 59 4.803 6.945 6.617 1.00 34.14 O ATOM 860 CB GLU A 59 3.384 8.713 4.562 1.00 70.43 C ATOM 861 CG GLU A 59 2.972 9.098 6.000 1.00 71.43 C ATOM 862 CD GLU A 59 1.846 10.153 6.055 1.00 32.23 C ATOM 863 OE1 GLU A 59 0.872 10.111 5.263 1.00 24.52 O ATOM 864 OE2 GLU A 59 1.888 11.070 6.914 1.00 43.32 O ATOM 0 H GLU A 59 2.632 6.191 5.354 1.00 50.23 H new ATOM 0 HA GLU A 59 4.561 7.398 3.417 1.00 70.15 H new ATOM 0 HB2 GLU A 59 4.063 9.478 4.185 1.00 70.43 H new ATOM 0 HB3 GLU A 59 2.494 8.739 3.934 1.00 70.43 H new ATOM 0 HG2 GLU A 59 2.646 8.202 6.529 1.00 71.43 H new ATOM 0 HG3 GLU A 59 3.844 9.481 6.530 1.00 71.43 H new ATOM 869 N ASN A 60 6.356 6.734 4.999 1.00 44.05 N ATOM 870 CA ASN A 60 7.521 6.433 5.837 1.00 32.33 C ATOM 871 C ASN A 60 7.351 5.138 6.639 1.00 73.14 C ATOM 872 O ASN A 60 8.013 4.135 6.341 1.00 13.44 O ATOM 873 CB ASN A 60 7.848 7.632 6.748 1.00 54.03 C ATOM 874 CG ASN A 60 9.251 7.577 7.329 1.00 25.12 C ATOM 875 OD1 ASN A 60 9.840 6.514 7.511 1.00 70.43 O ATOM 876 ND2 ASN A 60 9.822 8.731 7.632 1.00 31.31 N ATOM 0 H ASN A 60 6.583 6.721 4.005 1.00 44.05 H new ATOM 0 HA ASN A 60 8.369 6.264 5.173 1.00 32.33 H new ATOM 0 HB2 ASN A 60 7.733 8.554 6.179 1.00 54.03 H new ATOM 0 HB3 ASN A 60 7.125 7.668 7.563 1.00 54.03 H new ATOM 0 HD21 ASN A 60 10.764 8.747 8.023 1.00 31.31 H new ATOM 0 HD22 ASN A 60 9.320 9.605 7.475 1.00 31.31 H new ATOM 882 N GLU A 61 6.475 5.165 7.643 1.00 54.34 N ATOM 883 CA GLU A 61 6.275 4.129 8.649 1.00 25.40 C ATOM 884 C GLU A 61 4.826 4.082 9.172 1.00 1.10 C ATOM 885 O GLU A 61 4.519 3.267 10.050 1.00 62.12 O ATOM 886 CB GLU A 61 7.273 4.335 9.805 1.00 30.51 C ATOM 887 CG GLU A 61 7.037 5.641 10.568 1.00 5.22 C ATOM 888 CD GLU A 61 8.004 5.831 11.741 1.00 42.22 C ATOM 889 OE1 GLU A 61 8.128 4.934 12.601 1.00 70.22 O ATOM 890 OE2 GLU A 61 8.631 6.918 11.834 1.00 71.35 O ATOM 0 H GLU A 61 5.850 5.959 7.782 1.00 54.34 H new ATOM 0 HA GLU A 61 6.459 3.165 8.176 1.00 25.40 H new ATOM 0 HB2 GLU A 61 7.198 3.497 10.497 1.00 30.51 H new ATOM 0 HB3 GLU A 61 8.288 4.330 9.408 1.00 30.51 H new ATOM 0 HG2 GLU A 61 7.139 6.481 9.880 1.00 5.22 H new ATOM 0 HG3 GLU A 61 6.013 5.657 10.942 1.00 5.22 H new ATOM 895 N ASP A 62 3.933 4.940 8.668 1.00 24.23 N ATOM 896 CA ASP A 62 2.617 5.232 9.239 1.00 64.11 C ATOM 897 C ASP A 62 1.562 5.094 8.138 1.00 14.34 C ATOM 898 O ASP A 62 1.882 5.265 6.960 1.00 72.31 O ATOM 899 CB ASP A 62 2.628 6.650 9.840 1.00 61.25 C ATOM 900 CG ASP A 62 2.637 6.625 11.366 1.00 34.52 C ATOM 901 OD1 ASP A 62 3.687 6.406 12.004 1.00 22.13 O ATOM 902 OD2 ASP A 62 1.554 6.819 11.969 1.00 54.14 O ATOM 0 H ASP A 62 4.116 5.471 7.816 1.00 24.23 H new ATOM 0 HA ASP A 62 2.376 4.531 10.038 1.00 64.11 H new ATOM 0 HB2 ASP A 62 3.505 7.189 9.481 1.00 61.25 H new ATOM 0 HB3 ASP A 62 1.753 7.198 9.492 1.00 61.25 H new ATOM 906 N LEU A 63 0.314 4.757 8.496 1.00 44.15 N ATOM 907 CA LEU A 63 -0.722 4.323 7.554 1.00 21.34 C ATOM 908 C LEU A 63 -2.037 5.001 7.935 1.00 3.42 C ATOM 909 O LEU A 63 -2.544 4.796 9.045 1.00 70.35 O ATOM 910 CB LEU A 63 -0.871 2.782 7.582 1.00 5.04 C ATOM 911 CG LEU A 63 -1.219 2.124 6.229 1.00 43.35 C ATOM 912 CD1 LEU A 63 -1.523 0.635 6.442 1.00 65.35 C ATOM 913 CD2 LEU A 63 -2.398 2.734 5.461 1.00 32.31 C ATOM 0 H LEU A 63 -0.006 4.780 9.464 1.00 44.15 H new ATOM 0 HA LEU A 63 -0.443 4.608 6.539 1.00 21.34 H new ATOM 0 HB2 LEU A 63 0.061 2.351 7.947 1.00 5.04 H new ATOM 0 HB3 LEU A 63 -1.646 2.522 8.303 1.00 5.04 H new ATOM 0 HG LEU A 63 -0.335 2.299 5.616 1.00 43.35 H new ATOM 0 HD11 LEU A 63 -1.768 0.173 5.486 1.00 65.35 H new ATOM 0 HD12 LEU A 63 -0.649 0.143 6.869 1.00 65.35 H new ATOM 0 HD13 LEU A 63 -2.368 0.530 7.123 1.00 65.35 H new ATOM 0 HD21 LEU A 63 -2.546 2.189 4.529 1.00 32.31 H new ATOM 0 HD22 LEU A 63 -3.301 2.667 6.068 1.00 32.31 H new ATOM 0 HD23 LEU A 63 -2.186 3.780 5.240 1.00 32.31 H new ATOM 924 N VAL A 64 -2.614 5.798 7.037 1.00 4.02 N ATOM 925 CA VAL A 64 -3.852 6.532 7.293 1.00 43.24 C ATOM 926 C VAL A 64 -4.800 6.297 6.116 1.00 54.21 C ATOM 927 O VAL A 64 -4.352 6.167 4.976 1.00 32.10 O ATOM 928 CB VAL A 64 -3.546 8.034 7.516 1.00 70.42 C ATOM 929 CG1 VAL A 64 -4.743 8.769 8.142 1.00 71.04 C ATOM 930 CG2 VAL A 64 -2.323 8.277 8.416 1.00 43.34 C ATOM 0 H VAL A 64 -2.232 5.954 6.104 1.00 4.02 H new ATOM 0 HA VAL A 64 -4.335 6.175 8.203 1.00 43.24 H new ATOM 0 HB VAL A 64 -3.334 8.425 6.521 1.00 70.42 H new ATOM 0 HG11 VAL A 64 -4.491 9.820 8.284 1.00 71.04 H new ATOM 0 HG12 VAL A 64 -5.606 8.689 7.481 1.00 71.04 H new ATOM 0 HG13 VAL A 64 -4.982 8.320 9.106 1.00 71.04 H new ATOM 0 HG21 VAL A 64 -2.164 9.349 8.532 1.00 43.34 H new ATOM 0 HG22 VAL A 64 -2.496 7.828 9.394 1.00 43.34 H new ATOM 0 HG23 VAL A 64 -1.441 7.826 7.961 1.00 43.34 H new ATOM 940 N TYR A 65 -6.109 6.295 6.364 1.00 14.34 N ATOM 941 CA TYR A 65 -7.179 6.281 5.370 1.00 25.35 C ATOM 942 C TYR A 65 -8.501 6.673 6.050 1.00 61.24 C ATOM 943 O TYR A 65 -8.601 6.633 7.283 1.00 34.44 O ATOM 944 CB TYR A 65 -7.301 4.878 4.759 1.00 1.41 C ATOM 945 CG TYR A 65 -7.897 3.856 5.702 1.00 73.10 C ATOM 946 CD1 TYR A 65 -7.093 3.141 6.606 1.00 32.45 C ATOM 947 CD2 TYR A 65 -9.285 3.664 5.703 1.00 13.54 C ATOM 948 CE1 TYR A 65 -7.678 2.220 7.493 1.00 30.41 C ATOM 949 CE2 TYR A 65 -9.882 2.752 6.585 1.00 62.12 C ATOM 950 CZ TYR A 65 -9.077 2.020 7.481 1.00 24.32 C ATOM 951 OH TYR A 65 -9.664 1.132 8.328 1.00 43.51 O ATOM 0 H TYR A 65 -6.471 6.304 7.318 1.00 14.34 H new ATOM 0 HA TYR A 65 -6.953 6.992 4.576 1.00 25.35 H new ATOM 0 HB2 TYR A 65 -7.917 4.934 3.861 1.00 1.41 H new ATOM 0 HB3 TYR A 65 -6.313 4.540 4.447 1.00 1.41 H new ATOM 0 HD1 TYR A 65 -6.025 3.299 6.619 1.00 32.45 H new ATOM 0 HD2 TYR A 65 -9.902 4.225 5.017 1.00 13.54 H new ATOM 0 HE1 TYR A 65 -7.059 1.666 8.183 1.00 30.41 H new ATOM 0 HE2 TYR A 65 -10.953 2.611 6.578 1.00 62.12 H new ATOM 0 HH TYR A 65 -10.633 1.128 8.178 1.00 43.51 H new ATOM 960 N GLU A 66 -9.539 6.949 5.253 1.00 42.33 N ATOM 961 CA GLU A 66 -10.911 7.045 5.736 1.00 74.23 C ATOM 962 C GLU A 66 -11.834 6.207 4.899 1.00 54.31 C ATOM 963 O GLU A 66 -12.097 5.082 5.316 1.00 65.43 O ATOM 964 CB GLU A 66 -11.386 8.487 5.853 1.00 50.43 C ATOM 965 CG GLU A 66 -10.723 9.289 6.982 1.00 5.14 C ATOM 966 CD GLU A 66 -11.373 10.667 7.145 1.00 63.42 C ATOM 967 OE1 GLU A 66 -12.038 11.153 6.195 1.00 45.43 O ATOM 968 OE2 GLU A 66 -11.262 11.280 8.236 1.00 42.50 O ATOM 0 H GLU A 66 -9.445 7.112 4.251 1.00 42.33 H new ATOM 0 HA GLU A 66 -10.929 6.642 6.749 1.00 74.23 H new ATOM 0 HB2 GLU A 66 -11.200 8.995 4.907 1.00 50.43 H new ATOM 0 HB3 GLU A 66 -12.465 8.489 6.009 1.00 50.43 H new ATOM 0 HG2 GLU A 66 -10.801 8.735 7.918 1.00 5.14 H new ATOM 0 HG3 GLU A 66 -9.661 9.409 6.770 1.00 5.14 H new ATOM 973 N GLU A 67 -12.360 6.689 3.779 1.00 32.05 N ATOM 974 CA GLU A 67 -13.248 5.919 2.961 1.00 65.24 C ATOM 975 C GLU A 67 -13.379 6.655 1.623 1.00 63.43 C ATOM 976 O GLU A 67 -13.113 7.858 1.557 1.00 41.32 O ATOM 977 CB GLU A 67 -14.554 5.805 3.744 1.00 1.12 C ATOM 978 CG GLU A 67 -15.714 6.748 3.434 1.00 2.51 C ATOM 979 CD GLU A 67 -16.907 6.431 4.346 1.00 5.12 C ATOM 980 OE1 GLU A 67 -16.838 6.658 5.576 1.00 32.22 O ATOM 981 OE2 GLU A 67 -17.875 5.812 3.861 1.00 30.35 O ATOM 0 H GLU A 67 -12.174 7.627 3.425 1.00 32.05 H new ATOM 0 HA GLU A 67 -12.905 4.909 2.735 1.00 65.24 H new ATOM 0 HB2 GLU A 67 -14.921 4.787 3.616 1.00 1.12 H new ATOM 0 HB3 GLU A 67 -14.311 5.926 4.800 1.00 1.12 H new ATOM 0 HG2 GLU A 67 -15.401 7.782 3.577 1.00 2.51 H new ATOM 0 HG3 GLU A 67 -16.007 6.646 2.389 1.00 2.51 H new ATOM 986 N GLU A 68 -13.759 5.965 0.555 1.00 42.43 N ATOM 987 CA GLU A 68 -13.852 6.498 -0.801 1.00 21.44 C ATOM 988 C GLU A 68 -15.268 6.208 -1.304 1.00 34.35 C ATOM 989 O GLU A 68 -15.585 5.116 -1.787 1.00 72.33 O ATOM 990 CB GLU A 68 -12.704 5.956 -1.677 1.00 4.22 C ATOM 991 CG GLU A 68 -11.912 7.046 -2.434 1.00 2.54 C ATOM 992 CD GLU A 68 -12.284 7.140 -3.915 1.00 4.14 C ATOM 993 OE1 GLU A 68 -13.457 6.901 -4.247 1.00 25.04 O ATOM 994 OE2 GLU A 68 -11.400 7.386 -4.774 1.00 4.11 O ATOM 0 H GLU A 68 -14.021 4.981 0.610 1.00 42.43 H new ATOM 0 HA GLU A 68 -13.712 7.578 -0.839 1.00 21.44 H new ATOM 0 HB2 GLU A 68 -12.015 5.395 -1.046 1.00 4.22 H new ATOM 0 HB3 GLU A 68 -13.116 5.254 -2.402 1.00 4.22 H new ATOM 0 HG2 GLU A 68 -12.089 8.011 -1.959 1.00 2.54 H new ATOM 0 HG3 GLU A 68 -10.846 6.839 -2.346 1.00 2.54 H new