USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 436 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 18 GLN : amide:sc= 1 K(o=2.3,f=-2.5) USER MOD Set 1.2: A 36 TYR OH : rot -171:sc= 1.26 USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -172:sc= 0.688 (180deg=0.549) USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 ASN : amide:sc= -0.0172 X(o=-0.017,f=-0.017) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0603 USER MOD Single : A 28 GLN : amide:sc= -0.0354 X(o=-0.035,f=0) USER MOD Single : A 30 THR OG1 : rot 84:sc= 0.312 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 39 THR OG1 : rot -19:sc= 0.148 USER MOD Single : A 41 LYS NZ :NH3+ 158:sc= 1.28 (180deg=0.529) USER MOD Single : A 42 GLN : amide:sc= -0.589 X(o=-0.59,f=-0.33) USER MOD Single : A 44 ASN : amide:sc= 0.945 K(o=0.95,f=-0.07) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.0366 USER MOD Single : A 54 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.11) USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 THR OG1 : rot 180:sc= 0 USER MOD Single : A 59 ASN : amide:sc= -0.0146 X(o=-0.015,f=0) USER MOD Single : A 61 GLN : amide:sc= 0.962 K(o=0.96,f=0) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -22.161 2.717 -1.439 1.00 0.00 N ATOM 34 CA GLU A 3 -20.745 2.423 -1.580 1.00 0.00 C ATOM 35 C GLU A 3 -19.915 3.566 -0.970 1.00 0.00 C ATOM 36 O GLU A 3 -20.435 4.642 -0.651 1.00 0.00 O ATOM 37 CB GLU A 3 -20.428 2.222 -3.073 1.00 0.00 C ATOM 38 CG GLU A 3 -20.549 3.506 -3.904 1.00 0.00 C ATOM 39 CD GLU A 3 -21.242 3.317 -5.254 1.00 0.00 C ATOM 40 OE1 GLU A 3 -22.357 2.743 -5.323 1.00 0.00 O ATOM 41 OE2 GLU A 3 -20.729 3.859 -6.259 1.00 0.00 O ATOM 0 HA GLU A 3 -20.488 1.509 -1.045 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.416 1.829 -3.171 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.103 1.470 -3.481 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -21.100 4.248 -3.326 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -19.551 3.911 -4.074 1.00 0.00 H new ATOM 48 N VAL A 4 -18.617 3.339 -0.814 1.00 0.00 N ATOM 49 CA VAL A 4 -17.602 4.238 -0.282 1.00 0.00 C ATOM 50 C VAL A 4 -16.406 4.211 -1.235 1.00 0.00 C ATOM 51 O VAL A 4 -16.407 3.444 -2.201 1.00 0.00 O ATOM 52 CB VAL A 4 -17.232 3.877 1.172 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.430 4.110 2.101 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.737 2.439 1.374 1.00 0.00 C ATOM 0 H VAL A 4 -18.213 2.441 -1.080 1.00 0.00 H new ATOM 0 HA VAL A 4 -17.983 5.258 -0.228 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.398 4.535 1.417 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.154 3.851 3.123 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.724 5.159 2.059 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.265 3.486 1.782 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.502 2.280 2.426 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.515 1.740 1.066 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -15.842 2.274 0.773 1.00 0.00 H new ATOM 64 N THR A 5 -15.409 5.055 -0.979 1.00 0.00 N ATOM 65 CA THR A 5 -14.204 5.150 -1.781 1.00 0.00 C ATOM 66 C THR A 5 -13.009 5.070 -0.829 1.00 0.00 C ATOM 67 O THR A 5 -12.953 5.847 0.129 1.00 0.00 O ATOM 68 CB THR A 5 -14.191 6.477 -2.563 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.462 6.837 -3.083 1.00 0.00 O ATOM 70 CG2 THR A 5 -13.193 6.429 -3.720 1.00 0.00 C ATOM 0 H THR A 5 -15.422 5.703 -0.191 1.00 0.00 H new ATOM 0 HA THR A 5 -14.159 4.339 -2.508 1.00 0.00 H new ATOM 0 HB THR A 5 -13.894 7.233 -1.836 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.389 7.687 -3.566 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.207 7.380 -4.252 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.192 6.247 -3.330 1.00 0.00 H new ATOM 0 HG23 THR A 5 -13.467 5.626 -4.404 1.00 0.00 H new ATOM 78 N ILE A 6 -12.084 4.133 -1.044 1.00 0.00 N ATOM 79 CA ILE A 6 -10.888 3.979 -0.216 1.00 0.00 C ATOM 80 C ILE A 6 -9.674 4.267 -1.103 1.00 0.00 C ATOM 81 O ILE A 6 -9.546 3.698 -2.190 1.00 0.00 O ATOM 82 CB ILE A 6 -10.825 2.620 0.524 1.00 0.00 C ATOM 83 CG1 ILE A 6 -12.091 2.419 1.396 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.560 2.541 1.403 1.00 0.00 C ATOM 85 CD1 ILE A 6 -12.078 1.170 2.291 1.00 0.00 C ATOM 0 H ILE A 6 -12.145 3.455 -1.804 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.908 4.697 0.604 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.783 1.826 -0.222 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -12.221 3.298 2.028 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.960 2.367 0.740 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.532 1.579 1.915 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.674 2.644 0.776 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.578 3.344 2.140 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -13.006 1.120 2.860 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.985 0.279 1.671 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.234 1.224 2.978 1.00 0.00 H new ATOM 97 N LYS A 7 -8.810 5.190 -0.671 1.00 0.00 N ATOM 98 CA LYS A 7 -7.599 5.577 -1.382 1.00 0.00 C ATOM 99 C LYS A 7 -6.446 4.817 -0.747 1.00 0.00 C ATOM 100 O LYS A 7 -6.379 4.709 0.476 1.00 0.00 O ATOM 101 CB LYS A 7 -7.395 7.097 -1.270 1.00 0.00 C ATOM 102 CG LYS A 7 -6.183 7.589 -2.087 1.00 0.00 C ATOM 103 CD LYS A 7 -5.844 9.057 -1.803 1.00 0.00 C ATOM 104 CE LYS A 7 -6.911 10.045 -2.285 1.00 0.00 C ATOM 105 NZ LYS A 7 -6.764 10.415 -3.705 1.00 0.00 N ATOM 0 H LYS A 7 -8.941 5.698 0.204 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.664 5.336 -2.443 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.294 7.608 -1.615 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.257 7.366 -0.223 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.317 6.968 -1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.391 7.466 -3.150 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.702 9.186 -0.730 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.895 9.300 -2.282 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.897 9.608 -2.131 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.863 10.947 -1.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.427 11.183 -3.934 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.790 10.734 -3.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.972 9.589 -4.302 1.00 0.00 H new ATOM 119 N ALA A 8 -5.525 4.312 -1.555 1.00 0.00 N ATOM 120 CA ALA A 8 -4.359 3.576 -1.108 1.00 0.00 C ATOM 121 C ALA A 8 -3.105 4.319 -1.562 1.00 0.00 C ATOM 122 O ALA A 8 -2.902 4.556 -2.756 1.00 0.00 O ATOM 123 CB ALA A 8 -4.408 2.131 -1.607 1.00 0.00 C ATOM 0 H ALA A 8 -5.573 4.408 -2.569 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.341 3.518 -0.020 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -3.524 1.596 -1.260 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.302 1.643 -1.220 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.433 2.123 -2.697 1.00 0.00 H new ATOM 129 N ASN A 9 -2.332 4.783 -0.583 1.00 0.00 N ATOM 130 CA ASN A 9 -1.071 5.489 -0.749 1.00 0.00 C ATOM 131 C ASN A 9 -0.051 4.369 -0.775 1.00 0.00 C ATOM 132 O ASN A 9 0.141 3.711 0.247 1.00 0.00 O ATOM 133 CB ASN A 9 -0.734 6.376 0.463 1.00 0.00 C ATOM 134 CG ASN A 9 -1.317 7.768 0.372 1.00 0.00 C ATOM 135 OD1 ASN A 9 -0.613 8.721 0.049 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.601 7.908 0.635 1.00 0.00 N ATOM 0 H ASN A 9 -2.585 4.669 0.398 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.096 6.133 -1.628 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -1.102 5.895 1.369 1.00 0.00 H new ATOM 0 HB3 ASN A 9 0.349 6.450 0.559 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.037 8.828 0.573 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -3.159 7.096 0.901 1.00 0.00 H new ATOM 143 N LEU A 10 0.581 4.122 -1.913 1.00 0.00 N ATOM 144 CA LEU A 10 1.570 3.064 -2.057 1.00 0.00 C ATOM 145 C LEU A 10 2.943 3.721 -2.046 1.00 0.00 C ATOM 146 O LEU A 10 3.174 4.673 -2.800 1.00 0.00 O ATOM 147 CB LEU A 10 1.280 2.290 -3.348 1.00 0.00 C ATOM 148 CG LEU A 10 -0.045 1.501 -3.242 1.00 0.00 C ATOM 149 CD1 LEU A 10 -0.763 1.432 -4.591 1.00 0.00 C ATOM 150 CD2 LEU A 10 0.219 0.091 -2.719 1.00 0.00 C ATOM 0 H LEU A 10 0.421 4.654 -2.768 1.00 0.00 H new ATOM 0 HA LEU A 10 1.533 2.341 -1.242 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.227 2.984 -4.187 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.100 1.602 -3.555 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.691 2.029 -2.541 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.691 0.870 -4.481 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.988 2.441 -4.935 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -0.122 0.935 -5.319 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.723 -0.453 -2.649 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.890 -0.431 -3.402 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.678 0.149 -1.732 1.00 0.00 H new ATOM 162 N ILE A 11 3.843 3.249 -1.186 1.00 0.00 N ATOM 163 CA ILE A 11 5.200 3.762 -1.040 1.00 0.00 C ATOM 164 C ILE A 11 6.125 2.565 -1.242 1.00 0.00 C ATOM 165 O ILE A 11 6.175 1.665 -0.400 1.00 0.00 O ATOM 166 CB ILE A 11 5.425 4.468 0.323 1.00 0.00 C ATOM 167 CG1 ILE A 11 4.309 5.452 0.743 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.745 5.256 0.255 1.00 0.00 C ATOM 169 CD1 ILE A 11 3.205 4.802 1.589 1.00 0.00 C ATOM 0 H ILE A 11 3.640 2.475 -0.553 1.00 0.00 H new ATOM 0 HA ILE A 11 5.405 4.539 -1.777 1.00 0.00 H new ATOM 0 HB ILE A 11 5.435 3.673 1.069 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.753 6.272 1.307 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.862 5.885 -0.152 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.918 5.759 1.207 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.568 4.571 0.052 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.685 5.998 -0.542 1.00 0.00 H new ATOM 0 HD11 ILE A 11 2.456 5.551 1.847 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.735 4.000 1.020 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.639 4.393 2.501 1.00 0.00 H new ATOM 181 N PHE A 12 6.774 2.490 -2.403 1.00 0.00 N ATOM 182 CA PHE A 12 7.687 1.402 -2.714 1.00 0.00 C ATOM 183 C PHE A 12 9.065 1.739 -2.151 1.00 0.00 C ATOM 184 O PHE A 12 9.449 2.910 -2.080 1.00 0.00 O ATOM 185 CB PHE A 12 7.764 1.215 -4.235 1.00 0.00 C ATOM 186 CG PHE A 12 6.430 0.904 -4.892 1.00 0.00 C ATOM 187 CD1 PHE A 12 5.791 -0.323 -4.634 1.00 0.00 C ATOM 188 CD2 PHE A 12 5.821 1.832 -5.756 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.554 -0.620 -5.231 1.00 0.00 C ATOM 190 CE2 PHE A 12 4.579 1.538 -6.342 1.00 0.00 C ATOM 191 CZ PHE A 12 3.939 0.317 -6.079 1.00 0.00 C ATOM 0 H PHE A 12 6.680 3.180 -3.148 1.00 0.00 H new ATOM 0 HA PHE A 12 7.331 0.474 -2.267 1.00 0.00 H new ATOM 0 HB2 PHE A 12 8.174 2.121 -4.681 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.462 0.408 -4.456 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.254 -1.041 -3.973 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.309 2.772 -5.969 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.076 -1.569 -5.038 1.00 0.00 H new ATOM 0 HE2 PHE A 12 4.113 2.257 -7.000 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.980 0.099 -6.525 1.00 0.00 H new ATOM 201 N ALA A 13 9.814 0.728 -1.715 1.00 0.00 N ATOM 202 CA ALA A 13 11.170 0.897 -1.187 1.00 0.00 C ATOM 203 C ALA A 13 12.099 1.319 -2.337 1.00 0.00 C ATOM 204 O ALA A 13 13.152 1.919 -2.111 1.00 0.00 O ATOM 205 CB ALA A 13 11.639 -0.386 -0.506 1.00 0.00 C ATOM 0 H ALA A 13 9.496 -0.241 -1.718 1.00 0.00 H new ATOM 0 HA ALA A 13 11.186 1.679 -0.427 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.648 -0.245 -0.119 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.966 -0.629 0.316 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.639 -1.202 -1.228 1.00 0.00 H new ATOM 211 N ASN A 14 11.664 1.067 -3.578 1.00 0.00 N ATOM 212 CA ASN A 14 12.334 1.399 -4.828 1.00 0.00 C ATOM 213 C ASN A 14 12.484 2.921 -4.991 1.00 0.00 C ATOM 214 O ASN A 14 13.334 3.370 -5.760 1.00 0.00 O ATOM 215 CB ASN A 14 11.497 0.824 -5.981 1.00 0.00 C ATOM 216 CG ASN A 14 12.069 1.131 -7.362 1.00 0.00 C ATOM 217 OD1 ASN A 14 11.385 1.729 -8.188 1.00 0.00 O ATOM 218 ND2 ASN A 14 13.298 0.745 -7.657 1.00 0.00 N ATOM 0 H ASN A 14 10.775 0.594 -3.739 1.00 0.00 H new ATOM 0 HA ASN A 14 13.336 0.971 -4.830 1.00 0.00 H new ATOM 0 HB2 ASN A 14 11.421 -0.257 -5.860 1.00 0.00 H new ATOM 0 HB3 ASN A 14 10.485 1.224 -5.919 1.00 0.00 H new ATOM 0 HD21 ASN A 14 13.687 0.943 -8.579 1.00 0.00 H new ATOM 0 HD22 ASN A 14 13.857 0.249 -6.963 1.00 0.00 H new ATOM 225 N GLY A 15 11.666 3.726 -4.303 1.00 0.00 N ATOM 226 CA GLY A 15 11.701 5.183 -4.347 1.00 0.00 C ATOM 227 C GLY A 15 10.410 5.782 -4.891 1.00 0.00 C ATOM 228 O GLY A 15 9.969 6.815 -4.387 1.00 0.00 O ATOM 0 H GLY A 15 10.941 3.365 -3.683 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.882 5.569 -3.344 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.537 5.504 -4.968 1.00 0.00 H new ATOM 232 N SER A 16 9.801 5.185 -5.922 1.00 0.00 N ATOM 233 CA SER A 16 8.556 5.725 -6.457 1.00 0.00 C ATOM 234 C SER A 16 7.395 5.494 -5.481 1.00 0.00 C ATOM 235 O SER A 16 7.425 4.627 -4.601 1.00 0.00 O ATOM 236 CB SER A 16 8.198 5.090 -7.805 1.00 0.00 C ATOM 237 OG SER A 16 8.960 5.601 -8.877 1.00 0.00 O ATOM 0 H SER A 16 10.144 4.347 -6.391 1.00 0.00 H new ATOM 0 HA SER A 16 8.713 6.794 -6.598 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.346 4.012 -7.743 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.140 5.255 -8.008 1.00 0.00 H new ATOM 0 HG SER A 16 8.691 5.160 -9.709 1.00 0.00 H new ATOM 243 N THR A 17 6.328 6.239 -5.724 1.00 0.00 N ATOM 244 CA THR A 17 5.071 6.245 -5.005 1.00 0.00 C ATOM 245 C THR A 17 3.969 6.020 -6.044 1.00 0.00 C ATOM 246 O THR A 17 4.202 6.171 -7.250 1.00 0.00 O ATOM 247 CB THR A 17 4.928 7.592 -4.279 1.00 0.00 C ATOM 248 OG1 THR A 17 5.354 8.639 -5.133 1.00 0.00 O ATOM 249 CG2 THR A 17 5.765 7.608 -2.998 1.00 0.00 C ATOM 0 H THR A 17 6.322 6.909 -6.493 1.00 0.00 H new ATOM 0 HA THR A 17 5.011 5.463 -4.248 1.00 0.00 H new ATOM 0 HB THR A 17 3.880 7.733 -4.014 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.261 9.498 -4.670 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.649 8.571 -2.500 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.428 6.813 -2.333 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.815 7.452 -3.247 1.00 0.00 H new ATOM 257 N GLN A 18 2.778 5.620 -5.609 1.00 0.00 N ATOM 258 CA GLN A 18 1.644 5.363 -6.482 1.00 0.00 C ATOM 259 C GLN A 18 0.357 5.594 -5.699 1.00 0.00 C ATOM 260 O GLN A 18 0.311 5.350 -4.492 1.00 0.00 O ATOM 261 CB GLN A 18 1.758 3.931 -7.018 1.00 0.00 C ATOM 262 CG GLN A 18 0.635 3.486 -7.958 1.00 0.00 C ATOM 263 CD GLN A 18 0.853 2.027 -8.335 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.176 1.148 -7.823 1.00 0.00 O ATOM 265 NE2 GLN A 18 1.809 1.728 -9.192 1.00 0.00 N ATOM 0 H GLN A 18 2.573 5.463 -4.622 1.00 0.00 H new ATOM 0 HA GLN A 18 1.633 6.040 -7.336 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.708 3.833 -7.544 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.791 3.246 -6.170 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.333 3.609 -7.472 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.624 4.108 -8.853 1.00 0.00 H new ATOM 0 HE21 GLN A 18 2.367 2.471 -9.613 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.990 0.754 -9.434 1.00 0.00 H new ATOM 274 N THR A 19 -0.680 6.081 -6.369 1.00 0.00 N ATOM 275 CA THR A 19 -1.977 6.330 -5.767 1.00 0.00 C ATOM 276 C THR A 19 -2.978 5.438 -6.493 1.00 0.00 C ATOM 277 O THR A 19 -2.916 5.271 -7.719 1.00 0.00 O ATOM 278 CB THR A 19 -2.352 7.813 -5.891 1.00 0.00 C ATOM 279 OG1 THR A 19 -1.251 8.620 -5.518 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.543 8.190 -5.005 1.00 0.00 C ATOM 0 H THR A 19 -0.639 6.316 -7.361 1.00 0.00 H new ATOM 0 HA THR A 19 -1.969 6.100 -4.702 1.00 0.00 H new ATOM 0 HB THR A 19 -2.628 7.982 -6.932 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.495 9.565 -5.601 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.768 9.249 -5.129 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.412 7.598 -5.292 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.298 7.991 -3.962 1.00 0.00 H new ATOM 288 N ALA A 20 -3.876 4.839 -5.726 1.00 0.00 N ATOM 289 CA ALA A 20 -4.939 3.969 -6.197 1.00 0.00 C ATOM 290 C ALA A 20 -6.190 4.399 -5.438 1.00 0.00 C ATOM 291 O ALA A 20 -6.103 4.770 -4.265 1.00 0.00 O ATOM 292 CB ALA A 20 -4.569 2.504 -5.969 1.00 0.00 C ATOM 0 H ALA A 20 -3.882 4.952 -4.712 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.109 4.055 -7.270 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.376 1.865 -6.327 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -3.653 2.271 -6.512 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.413 2.329 -4.904 1.00 0.00 H new ATOM 298 N GLU A 21 -7.344 4.369 -6.092 1.00 0.00 N ATOM 299 CA GLU A 21 -8.631 4.770 -5.542 1.00 0.00 C ATOM 300 C GLU A 21 -9.625 3.670 -5.910 1.00 0.00 C ATOM 301 O GLU A 21 -9.859 3.441 -7.098 1.00 0.00 O ATOM 302 CB GLU A 21 -9.009 6.148 -6.129 1.00 0.00 C ATOM 303 CG GLU A 21 -8.105 7.264 -5.559 1.00 0.00 C ATOM 304 CD GLU A 21 -8.122 8.588 -6.328 1.00 0.00 C ATOM 305 OE1 GLU A 21 -9.125 8.934 -6.997 1.00 0.00 O ATOM 306 OE2 GLU A 21 -7.139 9.350 -6.196 1.00 0.00 O ATOM 0 H GLU A 21 -7.411 4.052 -7.059 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.619 4.882 -4.458 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -8.918 6.121 -7.215 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.052 6.369 -5.902 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.405 7.459 -4.529 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.080 6.896 -5.528 1.00 0.00 H new ATOM 313 N PHE A 22 -10.156 2.950 -4.918 1.00 0.00 N ATOM 314 CA PHE A 22 -11.115 1.859 -5.100 1.00 0.00 C ATOM 315 C PHE A 22 -12.472 2.251 -4.543 1.00 0.00 C ATOM 316 O PHE A 22 -12.537 3.080 -3.635 1.00 0.00 O ATOM 317 CB PHE A 22 -10.607 0.600 -4.386 1.00 0.00 C ATOM 318 CG PHE A 22 -9.274 0.146 -4.929 1.00 0.00 C ATOM 319 CD1 PHE A 22 -9.217 -0.435 -6.207 1.00 0.00 C ATOM 320 CD2 PHE A 22 -8.088 0.393 -4.213 1.00 0.00 C ATOM 321 CE1 PHE A 22 -7.980 -0.756 -6.779 1.00 0.00 C ATOM 322 CE2 PHE A 22 -6.847 0.061 -4.782 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.795 -0.504 -6.069 1.00 0.00 C ATOM 0 H PHE A 22 -9.923 3.115 -3.939 1.00 0.00 H new ATOM 0 HA PHE A 22 -11.218 1.655 -6.166 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.515 0.800 -3.318 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.337 -0.201 -4.499 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -10.129 -0.634 -6.749 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.132 0.836 -3.229 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -7.937 -1.196 -7.764 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.935 0.239 -4.232 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.840 -0.745 -6.513 1.00 0.00 H new ATOM 333 N GLN A 23 -13.547 1.645 -5.052 1.00 0.00 N ATOM 334 CA GLN A 23 -14.914 1.907 -4.613 1.00 0.00 C ATOM 335 C GLN A 23 -15.654 0.603 -4.336 1.00 0.00 C ATOM 336 O GLN A 23 -15.234 -0.465 -4.781 1.00 0.00 O ATOM 337 CB GLN A 23 -15.681 2.700 -5.685 1.00 0.00 C ATOM 338 CG GLN A 23 -15.182 4.130 -5.856 1.00 0.00 C ATOM 339 CD GLN A 23 -15.729 4.747 -7.133 1.00 0.00 C ATOM 340 OE1 GLN A 23 -16.889 5.136 -7.246 1.00 0.00 O ATOM 341 NE2 GLN A 23 -14.893 4.844 -8.146 1.00 0.00 N ATOM 0 H GLN A 23 -13.488 0.947 -5.793 1.00 0.00 H new ATOM 0 HA GLN A 23 -14.861 2.491 -3.694 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.600 2.179 -6.639 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.739 2.722 -5.422 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -15.486 4.730 -4.998 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -14.092 4.139 -5.881 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -13.931 4.519 -8.046 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.207 5.244 -9.030 1.00 0.00 H new ATOM 350 N GLY A 24 -16.806 0.720 -3.683 1.00 0.00 N ATOM 351 CA GLY A 24 -17.692 -0.379 -3.324 1.00 0.00 C ATOM 352 C GLY A 24 -17.992 -0.324 -1.836 1.00 0.00 C ATOM 353 O GLY A 24 -17.797 0.726 -1.225 1.00 0.00 O ATOM 0 H GLY A 24 -17.162 1.625 -3.376 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.618 -0.315 -3.895 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.227 -1.332 -3.577 1.00 0.00 H new ATOM 357 N THR A 25 -18.550 -1.382 -1.248 1.00 0.00 N ATOM 358 CA THR A 25 -18.820 -1.355 0.188 1.00 0.00 C ATOM 359 C THR A 25 -17.475 -1.283 0.936 1.00 0.00 C ATOM 360 O THR A 25 -16.411 -1.471 0.335 1.00 0.00 O ATOM 361 CB THR A 25 -19.675 -2.555 0.628 1.00 0.00 C ATOM 362 OG1 THR A 25 -18.912 -3.746 0.623 1.00 0.00 O ATOM 363 CG2 THR A 25 -20.939 -2.731 -0.217 1.00 0.00 C ATOM 0 H THR A 25 -18.817 -2.243 -1.726 1.00 0.00 H new ATOM 0 HA THR A 25 -19.409 -0.472 0.436 1.00 0.00 H new ATOM 0 HB THR A 25 -20.001 -2.341 1.646 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.475 -4.496 0.908 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.500 -3.594 0.142 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.558 -1.837 -0.137 1.00 0.00 H new ATOM 0 HG23 THR A 25 -20.661 -2.888 -1.259 1.00 0.00 H new ATOM 371 N PHE A 26 -17.514 -1.053 2.250 1.00 0.00 N ATOM 372 CA PHE A 26 -16.313 -0.957 3.072 1.00 0.00 C ATOM 373 C PHE A 26 -15.411 -2.183 2.877 1.00 0.00 C ATOM 374 O PHE A 26 -14.249 -2.021 2.508 1.00 0.00 O ATOM 375 CB PHE A 26 -16.711 -0.720 4.535 1.00 0.00 C ATOM 376 CG PHE A 26 -15.552 -0.488 5.488 1.00 0.00 C ATOM 377 CD1 PHE A 26 -14.732 0.649 5.352 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.318 -1.386 6.546 1.00 0.00 C ATOM 379 CE1 PHE A 26 -13.688 0.881 6.265 1.00 0.00 C ATOM 380 CE2 PHE A 26 -14.289 -1.143 7.472 1.00 0.00 C ATOM 381 CZ PHE A 26 -13.467 -0.012 7.328 1.00 0.00 C ATOM 0 H PHE A 26 -18.382 -0.928 2.772 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.717 -0.101 2.756 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.376 0.143 4.579 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.282 -1.581 4.884 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.906 1.345 4.544 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -15.933 -2.268 6.647 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.054 1.748 6.149 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.130 -1.825 8.294 1.00 0.00 H new ATOM 0 HZ PHE A 26 -12.668 0.170 8.032 1.00 0.00 H new ATOM 391 N GLU A 27 -15.925 -3.405 3.072 1.00 0.00 N ATOM 392 CA GLU A 27 -15.108 -4.608 2.895 1.00 0.00 C ATOM 393 C GLU A 27 -14.660 -4.779 1.440 1.00 0.00 C ATOM 394 O GLU A 27 -13.571 -5.305 1.209 1.00 0.00 O ATOM 395 CB GLU A 27 -15.849 -5.873 3.352 1.00 0.00 C ATOM 396 CG GLU A 27 -16.096 -5.898 4.864 1.00 0.00 C ATOM 397 CD GLU A 27 -16.780 -7.194 5.300 1.00 0.00 C ATOM 398 OE1 GLU A 27 -17.877 -7.502 4.783 1.00 0.00 O ATOM 399 OE2 GLU A 27 -16.272 -7.893 6.213 1.00 0.00 O ATOM 0 H GLU A 27 -16.890 -3.583 3.349 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.226 -4.473 3.521 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -16.804 -5.938 2.831 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -15.270 -6.751 3.068 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -15.147 -5.791 5.390 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -16.715 -5.046 5.147 1.00 0.00 H new ATOM 406 N GLN A 28 -15.465 -4.336 0.467 1.00 0.00 N ATOM 407 CA GLN A 28 -15.140 -4.445 -0.950 1.00 0.00 C ATOM 408 C GLN A 28 -13.884 -3.633 -1.256 1.00 0.00 C ATOM 409 O GLN A 28 -12.903 -4.177 -1.764 1.00 0.00 O ATOM 410 CB GLN A 28 -16.328 -3.982 -1.820 1.00 0.00 C ATOM 411 CG GLN A 28 -16.650 -4.933 -2.974 1.00 0.00 C ATOM 412 CD GLN A 28 -15.549 -5.028 -4.029 1.00 0.00 C ATOM 413 OE1 GLN A 28 -15.571 -4.344 -5.045 1.00 0.00 O ATOM 414 NE2 GLN A 28 -14.609 -5.934 -3.853 1.00 0.00 N ATOM 0 H GLN A 28 -16.364 -3.890 0.647 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.944 -5.490 -1.190 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -17.211 -3.878 -1.189 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.108 -2.994 -2.225 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -16.838 -5.928 -2.570 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -17.572 -4.605 -3.455 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.598 -6.499 -3.004 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -13.892 -6.070 -4.566 1.00 0.00 H new ATOM 423 N ALA A 29 -13.915 -2.335 -0.943 1.00 0.00 N ATOM 424 CA ALA A 29 -12.799 -1.438 -1.181 1.00 0.00 C ATOM 425 C ALA A 29 -11.567 -1.897 -0.384 1.00 0.00 C ATOM 426 O ALA A 29 -10.448 -1.788 -0.888 1.00 0.00 O ATOM 427 CB ALA A 29 -13.245 -0.009 -0.883 1.00 0.00 C ATOM 0 H ALA A 29 -14.723 -1.882 -0.515 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.490 -1.461 -2.226 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.415 0.675 -1.058 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -14.077 0.256 -1.535 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.562 0.064 0.157 1.00 0.00 H new ATOM 433 N THR A 30 -11.753 -2.430 0.831 1.00 0.00 N ATOM 434 CA THR A 30 -10.663 -2.941 1.657 1.00 0.00 C ATOM 435 C THR A 30 -10.005 -4.110 0.911 1.00 0.00 C ATOM 436 O THR A 30 -8.788 -4.130 0.726 1.00 0.00 O ATOM 437 CB THR A 30 -11.233 -3.409 3.014 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.565 -2.305 3.828 1.00 0.00 O ATOM 439 CG2 THR A 30 -10.293 -4.300 3.830 1.00 0.00 C ATOM 0 H THR A 30 -12.671 -2.517 1.266 1.00 0.00 H new ATOM 0 HA THR A 30 -9.919 -2.167 1.845 1.00 0.00 H new ATOM 0 HB THR A 30 -12.109 -3.998 2.743 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.460 -1.983 3.593 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.777 -4.579 4.766 1.00 0.00 H new ATOM 0 HG22 THR A 30 -10.058 -5.199 3.260 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.373 -3.757 4.046 1.00 0.00 H new ATOM 447 N SER A 31 -10.820 -5.082 0.491 1.00 0.00 N ATOM 448 CA SER A 31 -10.385 -6.272 -0.211 1.00 0.00 C ATOM 449 C SER A 31 -9.662 -5.910 -1.509 1.00 0.00 C ATOM 450 O SER A 31 -8.647 -6.533 -1.801 1.00 0.00 O ATOM 451 CB SER A 31 -11.647 -7.118 -0.440 1.00 0.00 C ATOM 452 OG SER A 31 -11.411 -8.339 -1.108 1.00 0.00 O ATOM 0 H SER A 31 -11.829 -5.053 0.639 1.00 0.00 H new ATOM 0 HA SER A 31 -9.656 -6.842 0.365 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.110 -7.328 0.524 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.363 -6.533 -1.017 1.00 0.00 H new ATOM 0 HG SER A 31 -12.257 -8.822 -1.216 1.00 0.00 H new ATOM 458 N GLU A 32 -10.084 -4.867 -2.227 1.00 0.00 N ATOM 459 CA GLU A 32 -9.432 -4.464 -3.469 1.00 0.00 C ATOM 460 C GLU A 32 -8.079 -3.830 -3.182 1.00 0.00 C ATOM 461 O GLU A 32 -7.097 -4.173 -3.837 1.00 0.00 O ATOM 462 CB GLU A 32 -10.327 -3.503 -4.260 1.00 0.00 C ATOM 463 CG GLU A 32 -11.196 -4.271 -5.256 1.00 0.00 C ATOM 464 CD GLU A 32 -10.421 -4.650 -6.522 1.00 0.00 C ATOM 465 OE1 GLU A 32 -9.703 -5.677 -6.510 1.00 0.00 O ATOM 466 OE2 GLU A 32 -10.534 -3.914 -7.530 1.00 0.00 O ATOM 0 H GLU A 32 -10.880 -4.285 -1.965 1.00 0.00 H new ATOM 0 HA GLU A 32 -9.268 -5.354 -4.076 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.961 -2.941 -3.574 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.710 -2.778 -4.791 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.579 -5.174 -4.781 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -12.059 -3.663 -5.528 1.00 0.00 H new ATOM 473 N ALA A 33 -7.997 -2.936 -2.194 1.00 0.00 N ATOM 474 CA ALA A 33 -6.738 -2.294 -1.854 1.00 0.00 C ATOM 475 C ALA A 33 -5.701 -3.338 -1.431 1.00 0.00 C ATOM 476 O ALA A 33 -4.545 -3.272 -1.859 1.00 0.00 O ATOM 477 CB ALA A 33 -6.964 -1.261 -0.750 1.00 0.00 C ATOM 0 H ALA A 33 -8.789 -2.645 -1.620 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.351 -1.779 -2.733 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -6.017 -0.783 -0.499 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.670 -0.507 -1.097 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.366 -1.756 0.134 1.00 0.00 H new ATOM 483 N TYR A 34 -6.103 -4.317 -0.613 1.00 0.00 N ATOM 484 CA TYR A 34 -5.184 -5.350 -0.151 1.00 0.00 C ATOM 485 C TYR A 34 -4.870 -6.340 -1.280 1.00 0.00 C ATOM 486 O TYR A 34 -3.737 -6.814 -1.365 1.00 0.00 O ATOM 487 CB TYR A 34 -5.783 -6.048 1.082 1.00 0.00 C ATOM 488 CG TYR A 34 -6.035 -5.185 2.321 1.00 0.00 C ATOM 489 CD1 TYR A 34 -5.581 -3.850 2.423 1.00 0.00 C ATOM 490 CD2 TYR A 34 -6.760 -5.737 3.395 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.900 -3.077 3.551 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.045 -4.980 4.547 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.635 -3.631 4.615 1.00 0.00 C ATOM 494 OH TYR A 34 -6.978 -2.833 5.665 1.00 0.00 O ATOM 0 H TYR A 34 -7.056 -4.411 -0.261 1.00 0.00 H new ATOM 0 HA TYR A 34 -4.237 -4.896 0.141 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.730 -6.501 0.787 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -5.116 -6.862 1.367 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.986 -3.423 1.629 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.103 -6.759 3.334 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -5.578 -2.047 3.602 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -7.574 -5.429 5.374 1.00 0.00 H new ATOM 0 HH TYR A 34 -7.484 -3.356 6.321 1.00 0.00 H new ATOM 504 N ALA A 35 -5.805 -6.596 -2.202 1.00 0.00 N ATOM 505 CA ALA A 35 -5.591 -7.500 -3.329 1.00 0.00 C ATOM 506 C ALA A 35 -4.590 -6.860 -4.285 1.00 0.00 C ATOM 507 O ALA A 35 -3.670 -7.520 -4.773 1.00 0.00 O ATOM 508 CB ALA A 35 -6.909 -7.763 -4.062 1.00 0.00 C ATOM 0 H ALA A 35 -6.735 -6.178 -2.184 1.00 0.00 H new ATOM 0 HA ALA A 35 -5.206 -8.451 -2.962 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.731 -8.438 -4.899 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.623 -8.217 -3.375 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.312 -6.821 -4.435 1.00 0.00 H new ATOM 514 N TYR A 36 -4.747 -5.561 -4.537 1.00 0.00 N ATOM 515 CA TYR A 36 -3.872 -4.813 -5.413 1.00 0.00 C ATOM 516 C TYR A 36 -2.461 -4.726 -4.814 1.00 0.00 C ATOM 517 O TYR A 36 -1.476 -4.610 -5.543 1.00 0.00 O ATOM 518 CB TYR A 36 -4.483 -3.439 -5.695 1.00 0.00 C ATOM 519 CG TYR A 36 -3.691 -2.627 -6.700 1.00 0.00 C ATOM 520 CD1 TYR A 36 -3.257 -3.215 -7.906 1.00 0.00 C ATOM 521 CD2 TYR A 36 -3.331 -1.302 -6.398 1.00 0.00 C ATOM 522 CE1 TYR A 36 -2.429 -2.500 -8.784 1.00 0.00 C ATOM 523 CE2 TYR A 36 -2.475 -0.592 -7.253 1.00 0.00 C ATOM 524 CZ TYR A 36 -2.023 -1.194 -8.448 1.00 0.00 C ATOM 525 OH TYR A 36 -1.154 -0.540 -9.254 1.00 0.00 O ATOM 0 H TYR A 36 -5.496 -5.000 -4.130 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.772 -5.328 -6.368 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.500 -3.570 -6.065 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.553 -2.881 -4.761 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -3.563 -4.220 -8.155 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -3.714 -0.830 -5.506 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -2.105 -2.948 -9.712 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -2.163 0.410 -6.999 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.859 0.285 -8.815 1.00 0.00 H new ATOM 535 N ALA A 37 -2.324 -4.732 -3.487 1.00 0.00 N ATOM 536 CA ALA A 37 -1.011 -4.697 -2.854 1.00 0.00 C ATOM 537 C ALA A 37 -0.354 -6.082 -2.979 1.00 0.00 C ATOM 538 O ALA A 37 0.853 -6.196 -3.190 1.00 0.00 O ATOM 539 CB ALA A 37 -1.154 -4.211 -1.415 1.00 0.00 C ATOM 0 H ALA A 37 -3.107 -4.761 -2.833 1.00 0.00 H new ATOM 0 HA ALA A 37 -0.349 -3.990 -3.353 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.173 -4.184 -0.941 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.587 -3.211 -1.410 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.805 -4.890 -0.865 1.00 0.00 H new ATOM 545 N ASP A 38 -1.147 -7.153 -2.891 1.00 0.00 N ATOM 546 CA ASP A 38 -0.683 -8.537 -2.994 1.00 0.00 C ATOM 547 C ASP A 38 -0.060 -8.840 -4.362 1.00 0.00 C ATOM 548 O ASP A 38 0.962 -9.519 -4.428 1.00 0.00 O ATOM 549 CB ASP A 38 -1.852 -9.483 -2.695 1.00 0.00 C ATOM 550 CG ASP A 38 -1.435 -10.950 -2.652 1.00 0.00 C ATOM 551 OD1 ASP A 38 -0.389 -11.255 -2.035 1.00 0.00 O ATOM 552 OD2 ASP A 38 -2.230 -11.790 -3.131 1.00 0.00 O ATOM 0 H ASP A 38 -2.153 -7.079 -2.743 1.00 0.00 H new ATOM 0 HA ASP A 38 0.107 -8.691 -2.259 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -2.298 -9.210 -1.739 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.622 -9.352 -3.455 1.00 0.00 H new ATOM 557 N THR A 39 -0.587 -8.268 -5.451 1.00 0.00 N ATOM 558 CA THR A 39 -0.064 -8.489 -6.806 1.00 0.00 C ATOM 559 C THR A 39 1.296 -7.792 -7.033 1.00 0.00 C ATOM 560 O THR A 39 1.933 -8.017 -8.065 1.00 0.00 O ATOM 561 CB THR A 39 -1.158 -8.136 -7.845 1.00 0.00 C ATOM 562 OG1 THR A 39 -0.768 -8.338 -9.188 1.00 0.00 O ATOM 563 CG2 THR A 39 -1.665 -6.705 -7.773 1.00 0.00 C ATOM 0 H THR A 39 -1.389 -7.638 -5.418 1.00 0.00 H new ATOM 0 HA THR A 39 0.168 -9.546 -6.940 1.00 0.00 H new ATOM 0 HB THR A 39 -1.948 -8.831 -7.562 1.00 0.00 H new ATOM 0 HG1 THR A 39 0.210 -8.378 -9.242 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.427 -6.550 -8.537 1.00 0.00 H new ATOM 0 HG22 THR A 39 -2.095 -6.520 -6.789 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.837 -6.017 -7.942 1.00 0.00 H new ATOM 571 N LEU A 40 1.778 -6.982 -6.083 1.00 0.00 N ATOM 572 CA LEU A 40 3.052 -6.259 -6.160 1.00 0.00 C ATOM 573 C LEU A 40 4.050 -6.763 -5.111 1.00 0.00 C ATOM 574 O LEU A 40 5.203 -6.328 -5.086 1.00 0.00 O ATOM 575 CB LEU A 40 2.778 -4.758 -5.952 1.00 0.00 C ATOM 576 CG LEU A 40 1.861 -4.133 -7.021 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.445 -2.727 -6.594 1.00 0.00 C ATOM 578 CD2 LEU A 40 2.546 -4.070 -8.387 1.00 0.00 C ATOM 0 H LEU A 40 1.276 -6.807 -5.213 1.00 0.00 H new ATOM 0 HA LEU A 40 3.497 -6.431 -7.140 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.325 -4.615 -4.971 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.728 -4.223 -5.946 1.00 0.00 H new ATOM 0 HG LEU A 40 0.980 -4.769 -7.113 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.797 -2.292 -7.355 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.908 -2.778 -5.647 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.332 -2.105 -6.475 1.00 0.00 H new ATOM 0 HD21 LEU A 40 1.868 -3.623 -9.114 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.449 -3.464 -8.314 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.810 -5.078 -8.708 1.00 0.00 H new ATOM 590 N LYS A 41 3.616 -7.673 -4.239 1.00 0.00 N ATOM 591 CA LYS A 41 4.383 -8.267 -3.156 1.00 0.00 C ATOM 592 C LYS A 41 5.633 -9.012 -3.631 1.00 0.00 C ATOM 593 O LYS A 41 6.621 -9.030 -2.904 1.00 0.00 O ATOM 594 CB LYS A 41 3.418 -9.190 -2.397 1.00 0.00 C ATOM 595 CG LYS A 41 3.947 -9.753 -1.072 1.00 0.00 C ATOM 596 CD LYS A 41 3.009 -10.858 -0.563 1.00 0.00 C ATOM 597 CE LYS A 41 1.740 -10.322 0.091 1.00 0.00 C ATOM 598 NZ LYS A 41 0.801 -11.420 0.388 1.00 0.00 N ATOM 0 H LYS A 41 2.662 -8.033 -4.276 1.00 0.00 H new ATOM 0 HA LYS A 41 4.775 -7.483 -2.508 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.499 -8.640 -2.196 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.155 -10.025 -3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 41 4.952 -10.152 -1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.020 -8.956 -0.332 1.00 0.00 H new ATOM 0 HD2 LYS A 41 2.734 -11.504 -1.397 1.00 0.00 H new ATOM 0 HD3 LYS A 41 3.546 -11.477 0.156 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.994 -9.796 1.011 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.263 -9.598 -0.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.144 -11.122 1.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.264 -11.659 -0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.333 -12.255 0.707 1.00 0.00 H new ATOM 612 N GLN A 42 5.645 -9.605 -4.827 1.00 0.00 N ATOM 613 CA GLN A 42 6.829 -10.329 -5.272 1.00 0.00 C ATOM 614 C GLN A 42 8.014 -9.399 -5.517 1.00 0.00 C ATOM 615 O GLN A 42 9.072 -9.606 -4.919 1.00 0.00 O ATOM 616 CB GLN A 42 6.542 -11.190 -6.517 1.00 0.00 C ATOM 617 CG GLN A 42 7.661 -12.202 -6.830 1.00 0.00 C ATOM 618 CD GLN A 42 8.837 -11.677 -7.654 1.00 0.00 C ATOM 619 OE1 GLN A 42 8.811 -11.686 -8.877 1.00 0.00 O ATOM 620 NE2 GLN A 42 9.923 -11.254 -7.029 1.00 0.00 N ATOM 0 H GLN A 42 4.868 -9.598 -5.487 1.00 0.00 H new ATOM 0 HA GLN A 42 7.102 -11.001 -4.458 1.00 0.00 H new ATOM 0 HB2 GLN A 42 5.606 -11.728 -6.370 1.00 0.00 H new ATOM 0 HB3 GLN A 42 6.402 -10.536 -7.378 1.00 0.00 H new ATOM 0 HG2 GLN A 42 8.049 -12.586 -5.887 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.221 -13.046 -7.361 1.00 0.00 H new ATOM 0 HE21 GLN A 42 9.953 -11.243 -6.010 1.00 0.00 H new ATOM 0 HE22 GLN A 42 10.730 -10.939 -7.566 1.00 0.00 H new ATOM 629 N ASP A 43 7.854 -8.418 -6.409 1.00 0.00 N ATOM 630 CA ASP A 43 8.922 -7.496 -6.791 1.00 0.00 C ATOM 631 C ASP A 43 9.228 -6.426 -5.753 1.00 0.00 C ATOM 632 O ASP A 43 10.314 -5.853 -5.812 1.00 0.00 O ATOM 633 CB ASP A 43 8.569 -6.786 -8.108 1.00 0.00 C ATOM 634 CG ASP A 43 8.447 -7.717 -9.315 1.00 0.00 C ATOM 635 OD1 ASP A 43 9.481 -8.200 -9.828 1.00 0.00 O ATOM 636 OD2 ASP A 43 7.289 -7.941 -9.752 1.00 0.00 O ATOM 0 H ASP A 43 6.972 -8.241 -6.889 1.00 0.00 H new ATOM 0 HA ASP A 43 9.810 -8.121 -6.892 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.627 -6.254 -7.978 1.00 0.00 H new ATOM 0 HB3 ASP A 43 9.332 -6.037 -8.318 1.00 0.00 H new ATOM 641 N ASN A 44 8.331 -6.175 -4.792 1.00 0.00 N ATOM 642 CA ASN A 44 8.535 -5.136 -3.775 1.00 0.00 C ATOM 643 C ASN A 44 8.689 -5.661 -2.350 1.00 0.00 C ATOM 644 O ASN A 44 9.198 -4.935 -1.495 1.00 0.00 O ATOM 645 CB ASN A 44 7.391 -4.123 -3.858 1.00 0.00 C ATOM 646 CG ASN A 44 7.320 -3.459 -5.223 1.00 0.00 C ATOM 647 OD1 ASN A 44 8.020 -2.485 -5.492 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.493 -3.987 -6.109 1.00 0.00 N ATOM 0 H ASN A 44 7.451 -6.681 -4.697 1.00 0.00 H new ATOM 0 HA ASN A 44 9.490 -4.662 -4.002 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.446 -4.625 -3.649 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.524 -3.361 -3.090 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.424 -3.586 -7.044 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.924 -4.795 -5.857 1.00 0.00 H new ATOM 655 N GLY A 45 8.333 -6.918 -2.086 1.00 0.00 N ATOM 656 CA GLY A 45 8.443 -7.525 -0.768 1.00 0.00 C ATOM 657 C GLY A 45 7.143 -7.389 0.002 1.00 0.00 C ATOM 658 O GLY A 45 6.098 -7.033 -0.558 1.00 0.00 O ATOM 0 H GLY A 45 7.956 -7.548 -2.794 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.702 -8.579 -0.869 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.251 -7.051 -0.211 1.00 0.00 H new ATOM 662 N GLU A 46 7.176 -7.769 1.278 1.00 0.00 N ATOM 663 CA GLU A 46 5.998 -7.662 2.110 1.00 0.00 C ATOM 664 C GLU A 46 5.659 -6.179 2.275 1.00 0.00 C ATOM 665 O GLU A 46 6.480 -5.290 2.027 1.00 0.00 O ATOM 666 CB GLU A 46 6.163 -8.390 3.454 1.00 0.00 C ATOM 667 CG GLU A 46 7.183 -7.794 4.432 1.00 0.00 C ATOM 668 CD GLU A 46 8.598 -8.354 4.278 1.00 0.00 C ATOM 669 OE1 GLU A 46 9.172 -8.266 3.173 1.00 0.00 O ATOM 670 OE2 GLU A 46 9.128 -8.854 5.301 1.00 0.00 O ATOM 0 H GLU A 46 7.999 -8.148 1.746 1.00 0.00 H new ATOM 0 HA GLU A 46 5.162 -8.165 1.624 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.192 -8.419 3.948 1.00 0.00 H new ATOM 0 HB3 GLU A 46 6.448 -9.422 3.251 1.00 0.00 H new ATOM 0 HG2 GLU A 46 7.215 -6.713 4.293 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.841 -7.975 5.451 1.00 0.00 H new ATOM 677 N TRP A 47 4.444 -5.902 2.727 1.00 0.00 N ATOM 678 CA TRP A 47 3.979 -4.547 2.920 1.00 0.00 C ATOM 679 C TRP A 47 3.118 -4.472 4.158 1.00 0.00 C ATOM 680 O TRP A 47 2.398 -5.423 4.488 1.00 0.00 O ATOM 681 CB TRP A 47 3.193 -4.096 1.686 1.00 0.00 C ATOM 682 CG TRP A 47 2.230 -5.099 1.117 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.511 -5.953 0.107 1.00 0.00 C ATOM 684 CD2 TRP A 47 0.843 -5.365 1.490 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.386 -6.682 -0.211 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.338 -6.392 0.636 1.00 0.00 C ATOM 687 CE3 TRP A 47 -0.047 -4.835 2.449 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.985 -6.851 0.721 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -1.381 -5.276 2.534 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.852 -6.272 1.661 1.00 0.00 C ATOM 0 H TRP A 47 3.756 -6.616 2.969 1.00 0.00 H new ATOM 0 HA TRP A 47 4.833 -3.883 3.054 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.638 -3.194 1.943 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.904 -3.822 0.907 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.472 -6.049 -0.377 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.335 -7.353 -0.978 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.303 -4.075 3.132 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.332 -7.640 0.071 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -2.044 -4.848 3.271 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.882 -6.592 1.714 1.00 0.00 H new ATOM 701 N THR A 48 3.245 -3.356 4.856 1.00 0.00 N ATOM 702 CA THR A 48 2.508 -3.030 6.057 1.00 0.00 C ATOM 703 C THR A 48 1.287 -2.225 5.601 1.00 0.00 C ATOM 704 O THR A 48 1.181 -1.844 4.429 1.00 0.00 O ATOM 705 CB THR A 48 3.419 -2.184 6.971 1.00 0.00 C ATOM 706 OG1 THR A 48 3.965 -1.112 6.231 1.00 0.00 O ATOM 707 CG2 THR A 48 4.576 -3.003 7.551 1.00 0.00 C ATOM 0 H THR A 48 3.897 -2.620 4.584 1.00 0.00 H new ATOM 0 HA THR A 48 2.193 -3.912 6.614 1.00 0.00 H new ATOM 0 HB THR A 48 2.803 -1.822 7.794 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.542 -0.574 6.812 1.00 0.00 H new ATOM 0 HG21 THR A 48 5.190 -2.366 8.187 1.00 0.00 H new ATOM 0 HG22 THR A 48 4.178 -3.829 8.141 1.00 0.00 H new ATOM 0 HG23 THR A 48 5.185 -3.398 6.738 1.00 0.00 H new ATOM 715 N VAL A 49 0.326 -2.004 6.495 1.00 0.00 N ATOM 716 CA VAL A 49 -0.843 -1.212 6.167 1.00 0.00 C ATOM 717 C VAL A 49 -1.306 -0.462 7.416 1.00 0.00 C ATOM 718 O VAL A 49 -1.483 -1.059 8.485 1.00 0.00 O ATOM 719 CB VAL A 49 -1.905 -1.998 5.374 1.00 0.00 C ATOM 720 CG1 VAL A 49 -2.541 -3.173 6.122 1.00 0.00 C ATOM 721 CG2 VAL A 49 -2.978 -1.026 4.868 1.00 0.00 C ATOM 0 H VAL A 49 0.339 -2.364 7.449 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.589 -0.438 5.443 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.378 -2.464 4.541 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.274 -3.660 5.479 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.768 -3.890 6.398 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -3.035 -2.807 7.022 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.732 -1.577 4.306 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.449 -0.530 5.717 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.517 -0.280 4.221 1.00 0.00 H new ATOM 731 N ASP A 50 -1.462 0.857 7.300 1.00 0.00 N ATOM 732 CA ASP A 50 -1.893 1.742 8.379 1.00 0.00 C ATOM 733 C ASP A 50 -3.160 2.461 7.938 1.00 0.00 C ATOM 734 O ASP A 50 -3.223 2.972 6.815 1.00 0.00 O ATOM 735 CB ASP A 50 -0.782 2.726 8.752 1.00 0.00 C ATOM 736 CG ASP A 50 -1.008 3.264 10.157 1.00 0.00 C ATOM 737 OD1 ASP A 50 -0.744 2.502 11.117 1.00 0.00 O ATOM 738 OD2 ASP A 50 -1.460 4.423 10.294 1.00 0.00 O ATOM 0 H ASP A 50 -1.286 1.352 6.426 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.108 1.160 9.275 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.187 2.230 8.696 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.761 3.550 8.038 1.00 0.00 H new ATOM 743 N VAL A 51 -4.165 2.508 8.808 1.00 0.00 N ATOM 744 CA VAL A 51 -5.456 3.123 8.538 1.00 0.00 C ATOM 745 C VAL A 51 -5.434 4.637 8.756 1.00 0.00 C ATOM 746 O VAL A 51 -4.871 5.130 9.738 1.00 0.00 O ATOM 747 CB VAL A 51 -6.529 2.408 9.383 1.00 0.00 C ATOM 748 CG1 VAL A 51 -6.404 2.665 10.890 1.00 0.00 C ATOM 749 CG2 VAL A 51 -7.937 2.770 8.911 1.00 0.00 C ATOM 0 H VAL A 51 -4.100 2.108 9.744 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.703 2.999 7.484 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.353 1.343 9.229 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -7.193 2.129 11.417 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -5.432 2.316 11.239 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -6.498 3.733 11.086 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -8.672 2.250 9.526 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -8.085 3.846 9.000 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -8.060 2.472 7.870 1.00 0.00 H new ATOM 759 N ALA A 52 -6.007 5.384 7.817 1.00 0.00 N ATOM 760 CA ALA A 52 -6.117 6.831 7.839 1.00 0.00 C ATOM 761 C ALA A 52 -7.512 7.225 7.354 1.00 0.00 C ATOM 762 O ALA A 52 -8.282 6.385 6.878 1.00 0.00 O ATOM 763 CB ALA A 52 -5.026 7.437 6.955 1.00 0.00 C ATOM 0 H ALA A 52 -6.426 4.973 6.983 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.980 7.212 8.851 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.107 8.524 6.970 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.047 7.141 7.331 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.145 7.079 5.933 1.00 0.00 H new ATOM 769 N ASP A 53 -7.811 8.517 7.452 1.00 0.00 N ATOM 770 CA ASP A 53 -9.063 9.159 7.061 1.00 0.00 C ATOM 771 C ASP A 53 -10.290 8.364 7.500 1.00 0.00 C ATOM 772 O ASP A 53 -11.151 8.018 6.698 1.00 0.00 O ATOM 773 CB ASP A 53 -9.065 9.460 5.560 1.00 0.00 C ATOM 774 CG ASP A 53 -10.200 10.405 5.169 1.00 0.00 C ATOM 775 OD1 ASP A 53 -10.663 11.199 6.018 1.00 0.00 O ATOM 776 OD2 ASP A 53 -10.542 10.443 3.965 1.00 0.00 O ATOM 0 H ASP A 53 -7.142 9.187 7.831 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.128 10.110 7.590 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -8.110 9.903 5.278 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -9.161 8.528 5.003 1.00 0.00 H new ATOM 781 N GLN A 54 -10.346 8.017 8.789 1.00 0.00 N ATOM 782 CA GLN A 54 -11.438 7.262 9.405 1.00 0.00 C ATOM 783 C GLN A 54 -11.710 5.899 8.746 1.00 0.00 C ATOM 784 O GLN A 54 -12.773 5.317 8.965 1.00 0.00 O ATOM 785 CB GLN A 54 -12.700 8.139 9.510 1.00 0.00 C ATOM 786 CG GLN A 54 -12.467 9.430 10.308 1.00 0.00 C ATOM 787 CD GLN A 54 -12.011 10.597 9.441 1.00 0.00 C ATOM 788 OE1 GLN A 54 -12.803 11.149 8.679 1.00 0.00 O ATOM 789 NE2 GLN A 54 -10.771 11.041 9.568 1.00 0.00 N ATOM 0 H GLN A 54 -9.610 8.262 9.452 1.00 0.00 H new ATOM 0 HA GLN A 54 -11.115 7.005 10.414 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -13.043 8.395 8.507 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -13.497 7.565 9.983 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -13.389 9.705 10.820 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -11.718 9.244 11.078 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -10.125 10.574 10.204 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -10.462 11.851 9.030 1.00 0.00 H new ATOM 798 N GLY A 55 -10.755 5.370 7.980 1.00 0.00 N ATOM 799 CA GLY A 55 -10.850 4.100 7.279 1.00 0.00 C ATOM 800 C GLY A 55 -10.985 4.281 5.772 1.00 0.00 C ATOM 801 O GLY A 55 -10.988 3.279 5.056 1.00 0.00 O ATOM 0 H GLY A 55 -9.861 5.837 7.828 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -9.964 3.502 7.493 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -11.709 3.543 7.654 1.00 0.00 H new ATOM 805 N TYR A 56 -11.057 5.515 5.269 1.00 0.00 N ATOM 806 CA TYR A 56 -11.195 5.797 3.847 1.00 0.00 C ATOM 807 C TYR A 56 -9.831 5.961 3.168 1.00 0.00 C ATOM 808 O TYR A 56 -9.769 6.109 1.948 1.00 0.00 O ATOM 809 CB TYR A 56 -12.138 6.995 3.631 1.00 0.00 C ATOM 810 CG TYR A 56 -13.588 6.763 4.050 1.00 0.00 C ATOM 811 CD1 TYR A 56 -13.933 6.617 5.410 1.00 0.00 C ATOM 812 CD2 TYR A 56 -14.604 6.686 3.077 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.253 6.333 5.791 1.00 0.00 C ATOM 814 CE2 TYR A 56 -15.938 6.437 3.454 1.00 0.00 C ATOM 815 CZ TYR A 56 -16.264 6.230 4.811 1.00 0.00 C ATOM 816 OH TYR A 56 -17.555 6.002 5.174 1.00 0.00 O ATOM 0 H TYR A 56 -11.020 6.354 5.848 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.657 4.939 3.359 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.748 7.849 4.185 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -12.120 7.266 2.575 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.171 6.725 6.168 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -14.358 6.819 2.034 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -15.496 6.193 6.834 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -16.713 6.404 2.703 1.00 0.00 H new ATOM 0 HH TYR A 56 -18.118 5.961 4.373 1.00 0.00 H new ATOM 826 N THR A 57 -8.725 5.898 3.910 1.00 0.00 N ATOM 827 CA THR A 57 -7.388 6.010 3.352 1.00 0.00 C ATOM 828 C THR A 57 -6.533 4.904 3.967 1.00 0.00 C ATOM 829 O THR A 57 -6.674 4.561 5.145 1.00 0.00 O ATOM 830 CB THR A 57 -6.842 7.433 3.535 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.612 8.316 2.745 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.389 7.567 3.090 1.00 0.00 C ATOM 0 H THR A 57 -8.738 5.767 4.921 1.00 0.00 H new ATOM 0 HA THR A 57 -7.383 5.860 2.272 1.00 0.00 H new ATOM 0 HB THR A 57 -6.899 7.668 4.598 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.275 9.230 2.853 1.00 0.00 H new ATOM 0 HG21 THR A 57 -5.055 8.593 3.242 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.765 6.892 3.676 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.307 7.311 2.034 1.00 0.00 H new ATOM 840 N LEU A 58 -5.655 4.325 3.151 1.00 0.00 N ATOM 841 CA LEU A 58 -4.746 3.254 3.515 1.00 0.00 C ATOM 842 C LEU A 58 -3.321 3.629 3.155 1.00 0.00 C ATOM 843 O LEU A 58 -3.069 4.070 2.035 1.00 0.00 O ATOM 844 CB LEU A 58 -5.142 1.980 2.757 1.00 0.00 C ATOM 845 CG LEU A 58 -6.483 1.396 3.222 1.00 0.00 C ATOM 846 CD1 LEU A 58 -6.854 0.232 2.305 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.397 0.981 4.694 1.00 0.00 C ATOM 0 H LEU A 58 -5.558 4.606 2.175 1.00 0.00 H new ATOM 0 HA LEU A 58 -4.806 3.084 4.590 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.199 2.201 1.691 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.362 1.230 2.886 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.272 2.145 3.156 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -7.806 -0.193 2.624 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -6.942 0.591 1.279 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.079 -0.533 2.357 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.354 0.568 5.012 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.619 0.227 4.815 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.157 1.852 5.304 1.00 0.00 H new ATOM 859 N ASN A 59 -2.398 3.458 4.097 1.00 0.00 N ATOM 860 CA ASN A 59 -0.980 3.731 3.911 1.00 0.00 C ATOM 861 C ASN A 59 -0.370 2.359 3.691 1.00 0.00 C ATOM 862 O ASN A 59 -0.403 1.575 4.632 1.00 0.00 O ATOM 863 CB ASN A 59 -0.313 4.348 5.155 1.00 0.00 C ATOM 864 CG ASN A 59 -0.919 5.645 5.635 1.00 0.00 C ATOM 865 OD1 ASN A 59 -0.478 6.723 5.246 1.00 0.00 O ATOM 866 ND2 ASN A 59 -1.965 5.597 6.437 1.00 0.00 N ATOM 0 H ASN A 59 -2.623 3.118 5.032 1.00 0.00 H new ATOM 0 HA ASN A 59 -0.837 4.442 3.098 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.357 3.623 5.968 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.741 4.518 4.935 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.415 6.461 6.740 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -2.323 4.696 6.754 1.00 0.00 H new ATOM 873 N ILE A 60 0.141 2.031 2.507 1.00 0.00 N ATOM 874 CA ILE A 60 0.741 0.734 2.209 1.00 0.00 C ATOM 875 C ILE A 60 2.210 0.989 1.868 1.00 0.00 C ATOM 876 O ILE A 60 2.543 1.472 0.783 1.00 0.00 O ATOM 877 CB ILE A 60 -0.062 0.003 1.107 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.522 -0.225 1.570 1.00 0.00 C ATOM 879 CG2 ILE A 60 0.598 -1.344 0.756 1.00 0.00 C ATOM 880 CD1 ILE A 60 -2.438 -0.885 0.536 1.00 0.00 C ATOM 0 H ILE A 60 0.150 2.671 1.713 1.00 0.00 H new ATOM 0 HA ILE A 60 0.706 0.055 3.061 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.067 0.629 0.214 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -1.509 -0.843 2.468 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -1.952 0.737 1.851 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.018 -1.842 -0.021 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.612 -1.170 0.396 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.632 -1.975 1.644 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.437 -1.001 0.956 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.490 -0.260 -0.356 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -2.040 -1.865 0.270 1.00 0.00 H new ATOM 892 N GLN A 61 3.087 0.707 2.828 1.00 0.00 N ATOM 893 CA GLN A 61 4.527 0.879 2.719 1.00 0.00 C ATOM 894 C GLN A 61 5.136 -0.498 2.484 1.00 0.00 C ATOM 895 O GLN A 61 4.873 -1.433 3.242 1.00 0.00 O ATOM 896 CB GLN A 61 5.046 1.538 4.014 1.00 0.00 C ATOM 897 CG GLN A 61 6.575 1.548 4.198 1.00 0.00 C ATOM 898 CD GLN A 61 7.302 2.454 3.209 1.00 0.00 C ATOM 899 OE1 GLN A 61 7.237 3.675 3.311 1.00 0.00 O ATOM 900 NE2 GLN A 61 8.043 1.903 2.263 1.00 0.00 N ATOM 0 H GLN A 61 2.800 0.339 3.735 1.00 0.00 H new ATOM 0 HA GLN A 61 4.805 1.529 1.889 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.689 2.568 4.043 1.00 0.00 H new ATOM 0 HB3 GLN A 61 4.601 1.022 4.865 1.00 0.00 H new ATOM 0 HG2 GLN A 61 6.809 1.870 5.213 1.00 0.00 H new ATOM 0 HG3 GLN A 61 6.952 0.531 4.092 1.00 0.00 H new ATOM 0 HE21 GLN A 61 8.094 0.888 2.182 1.00 0.00 H new ATOM 0 HE22 GLN A 61 8.564 2.493 1.614 1.00 0.00 H new ATOM 909 N PHE A 62 5.892 -0.655 1.399 1.00 0.00 N ATOM 910 CA PHE A 62 6.549 -1.922 1.105 1.00 0.00 C ATOM 911 C PHE A 62 7.840 -1.930 1.921 1.00 0.00 C ATOM 912 O PHE A 62 8.533 -0.909 2.007 1.00 0.00 O ATOM 913 CB PHE A 62 6.797 -2.088 -0.396 1.00 0.00 C ATOM 914 CG PHE A 62 5.522 -2.361 -1.174 1.00 0.00 C ATOM 915 CD1 PHE A 62 4.685 -1.298 -1.561 1.00 0.00 C ATOM 916 CD2 PHE A 62 5.147 -3.682 -1.487 1.00 0.00 C ATOM 917 CE1 PHE A 62 3.493 -1.551 -2.255 1.00 0.00 C ATOM 918 CE2 PHE A 62 3.962 -3.933 -2.205 1.00 0.00 C ATOM 919 CZ PHE A 62 3.127 -2.867 -2.580 1.00 0.00 C ATOM 0 H PHE A 62 6.063 0.079 0.712 1.00 0.00 H new ATOM 0 HA PHE A 62 5.924 -2.771 1.380 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.268 -1.185 -0.784 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.498 -2.907 -0.556 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.962 -0.282 -1.322 1.00 0.00 H new ATOM 0 HD2 PHE A 62 5.771 -4.506 -1.175 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.853 -0.729 -2.541 1.00 0.00 H new ATOM 0 HE2 PHE A 62 3.695 -4.946 -2.468 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.209 -3.059 -3.115 1.00 0.00 H new ATOM 929 N ALA A 63 8.153 -3.067 2.536 1.00 0.00 N ATOM 930 CA ALA A 63 9.336 -3.253 3.364 1.00 0.00 C ATOM 931 C ALA A 63 10.631 -3.259 2.551 1.00 0.00 C ATOM 932 O ALA A 63 11.689 -2.943 3.095 1.00 0.00 O ATOM 933 CB ALA A 63 9.202 -4.586 4.101 1.00 0.00 C ATOM 0 H ALA A 63 7.575 -3.905 2.469 1.00 0.00 H new ATOM 0 HA ALA A 63 9.396 -2.414 4.058 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.079 -4.745 4.728 1.00 0.00 H new ATOM 0 HB2 ALA A 63 8.308 -4.569 4.725 1.00 0.00 H new ATOM 0 HB3 ALA A 63 9.122 -5.396 3.376 1.00 0.00 H new ATOM 939 N GLY A 64 10.553 -3.596 1.263 1.00 0.00 N ATOM 940 CA GLY A 64 11.702 -3.662 0.385 1.00 0.00 C ATOM 941 C GLY A 64 12.240 -5.081 0.426 1.00 0.00 C ATOM 942 O GLY A 64 12.834 -5.504 1.424 1.00 0.00 O ATOM 0 H GLY A 64 9.674 -3.832 0.803 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.421 -3.390 -0.632 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.467 -2.954 0.704 1.00 0.00 H new