USER MOD reduce.3.24.130724 H: found=0, std=0, add=435, rem=0, adj=13 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= -0.0227 K(o=-0.01,f=1.9) USER MOD Set 1.2: A 36 TYR OH : rot 30:sc= 0.0126 USER MOD Set 2.1: A 9 ASN : amide:sc= -2.4 K(o=-2.6,f=-1.5) USER MOD Set 2.2: A 59 ASN : amide:sc= -0.176 X(o=-2.6,f=-2.5) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 ASN : amide:sc= -0.25 K(o=-0.25,f=-1.4) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0153 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= 0.0796 USER MOD Single : A 28 GLN : amide:sc= 0.177 X(o=0.18,f=0) USER MOD Single : A 30 THR OG1 : rot 97:sc= 1.26 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 180:sc= 0 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 GLN : amide:sc= 0.493 K(o=0.49,f=-0.046) USER MOD Single : A 44 ASN : amide:sc= 0.961 K(o=0.96,f=0) USER MOD Single : A 48 THR OG1 : rot 180:sc= 0 USER MOD Single : A 54 GLN : amide:sc= 0 X(o=0,f=0) 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 61 GLN : amide:sc= 0 X(o=0,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 33 N GLU A 3 -22.320 3.636 -1.550 1.00 0.00 N ATOM 34 CA GLU A 3 -20.995 3.073 -1.341 1.00 0.00 C ATOM 35 C GLU A 3 -20.032 4.164 -0.841 1.00 0.00 C ATOM 36 O GLU A 3 -20.450 5.307 -0.617 1.00 0.00 O ATOM 37 CB GLU A 3 -20.536 2.465 -2.672 1.00 0.00 C ATOM 38 CG GLU A 3 -20.634 3.460 -3.828 1.00 0.00 C ATOM 39 CD GLU A 3 -19.923 2.966 -5.072 1.00 0.00 C ATOM 40 OE1 GLU A 3 -20.276 1.873 -5.568 1.00 0.00 O ATOM 41 OE2 GLU A 3 -19.056 3.739 -5.547 1.00 0.00 O ATOM 0 HA GLU A 3 -21.011 2.295 -0.578 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -19.506 2.123 -2.576 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -21.144 1.588 -2.897 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -21.683 3.642 -4.060 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -20.205 4.414 -3.521 1.00 0.00 H new ATOM 48 N VAL A 4 -18.744 3.839 -0.704 1.00 0.00 N ATOM 49 CA VAL A 4 -17.667 4.708 -0.225 1.00 0.00 C ATOM 50 C VAL A 4 -16.449 4.651 -1.164 1.00 0.00 C ATOM 51 O VAL A 4 -16.480 3.938 -2.179 1.00 0.00 O ATOM 52 CB VAL A 4 -17.322 4.339 1.239 1.00 0.00 C ATOM 53 CG1 VAL A 4 -18.506 4.624 2.173 1.00 0.00 C ATOM 54 CG2 VAL A 4 -16.914 2.870 1.432 1.00 0.00 C ATOM 0 H VAL A 4 -18.405 2.906 -0.939 1.00 0.00 H new ATOM 0 HA VAL A 4 -18.000 5.746 -0.235 1.00 0.00 H new ATOM 0 HB VAL A 4 -16.465 4.965 1.487 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -18.236 4.356 3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -18.756 5.684 2.130 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -19.367 4.035 1.859 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -16.688 2.690 2.483 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -17.733 2.221 1.121 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -16.032 2.655 0.829 1.00 0.00 H new ATOM 64 N THR A 5 -15.423 5.464 -0.889 1.00 0.00 N ATOM 65 CA THR A 5 -14.169 5.538 -1.642 1.00 0.00 C ATOM 66 C THR A 5 -12.993 5.356 -0.658 1.00 0.00 C ATOM 67 O THR A 5 -13.003 5.966 0.417 1.00 0.00 O ATOM 68 CB THR A 5 -14.037 6.869 -2.412 1.00 0.00 C ATOM 69 OG1 THR A 5 -15.278 7.517 -2.666 1.00 0.00 O ATOM 70 CG2 THR A 5 -13.353 6.612 -3.762 1.00 0.00 C ATOM 0 H THR A 5 -15.446 6.114 -0.103 1.00 0.00 H new ATOM 0 HA THR A 5 -14.159 4.744 -2.389 1.00 0.00 H new ATOM 0 HB THR A 5 -13.450 7.527 -1.771 1.00 0.00 H new ATOM 0 HG1 THR A 5 -15.117 8.352 -3.154 1.00 0.00 H new ATOM 0 HG21 THR A 5 -13.259 7.551 -4.307 1.00 0.00 H new ATOM 0 HG22 THR A 5 -12.362 6.190 -3.593 1.00 0.00 H new ATOM 0 HG23 THR A 5 -13.951 5.912 -4.346 1.00 0.00 H new ATOM 78 N ILE A 6 -11.972 4.563 -1.007 1.00 0.00 N ATOM 79 CA ILE A 6 -10.786 4.308 -0.181 1.00 0.00 C ATOM 80 C ILE A 6 -9.546 4.643 -1.010 1.00 0.00 C ATOM 81 O ILE A 6 -9.372 4.113 -2.108 1.00 0.00 O ATOM 82 CB ILE A 6 -10.754 2.858 0.363 1.00 0.00 C ATOM 83 CG1 ILE A 6 -11.961 2.616 1.299 1.00 0.00 C ATOM 84 CG2 ILE A 6 -9.419 2.581 1.089 1.00 0.00 C ATOM 85 CD1 ILE A 6 -11.943 1.273 2.029 1.00 0.00 C ATOM 0 H ILE A 6 -11.948 4.067 -1.898 1.00 0.00 H new ATOM 0 HA ILE A 6 -10.814 4.945 0.703 1.00 0.00 H new ATOM 0 HB ILE A 6 -10.827 2.164 -0.474 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -11.996 3.416 2.039 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -12.877 2.683 0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -9.415 1.558 1.464 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -8.591 2.716 0.393 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -9.308 3.274 1.923 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -12.827 1.191 2.662 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -11.942 0.463 1.300 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -11.047 1.206 2.646 1.00 0.00 H new ATOM 97 N LYS A 7 -8.681 5.515 -0.487 1.00 0.00 N ATOM 98 CA LYS A 7 -7.452 5.951 -1.134 1.00 0.00 C ATOM 99 C LYS A 7 -6.282 5.127 -0.617 1.00 0.00 C ATOM 100 O LYS A 7 -5.780 5.424 0.469 1.00 0.00 O ATOM 101 CB LYS A 7 -7.239 7.463 -0.901 1.00 0.00 C ATOM 102 CG LYS A 7 -5.994 7.995 -1.634 1.00 0.00 C ATOM 103 CD LYS A 7 -5.617 9.446 -1.352 1.00 0.00 C ATOM 104 CE LYS A 7 -5.306 9.657 0.133 1.00 0.00 C ATOM 105 NZ LYS A 7 -4.580 10.916 0.390 1.00 0.00 N ATOM 0 H LYS A 7 -8.825 5.947 0.426 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.524 5.792 -2.210 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.119 8.009 -1.241 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.138 7.654 0.167 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -5.146 7.363 -1.372 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.154 7.885 -2.706 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.749 9.722 -1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -6.434 10.102 -1.652 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -6.238 9.658 0.699 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.712 8.819 0.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.395 11.008 1.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.677 10.908 -0.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.155 11.720 0.068 1.00 0.00 H new ATOM 119 N ALA A 8 -5.916 4.043 -1.303 1.00 0.00 N ATOM 120 CA ALA A 8 -4.780 3.249 -0.876 1.00 0.00 C ATOM 121 C ALA A 8 -3.541 3.869 -1.530 1.00 0.00 C ATOM 122 O ALA A 8 -3.345 3.773 -2.747 1.00 0.00 O ATOM 123 CB ALA A 8 -4.985 1.791 -1.282 1.00 0.00 C ATOM 0 H ALA A 8 -6.386 3.705 -2.143 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.661 3.252 0.207 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -4.129 1.199 -0.959 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -5.890 1.406 -0.812 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.083 1.725 -2.366 1.00 0.00 H new ATOM 129 N ASN A 9 -2.715 4.493 -0.694 1.00 0.00 N ATOM 130 CA ASN A 9 -1.465 5.158 -1.030 1.00 0.00 C ATOM 131 C ASN A 9 -0.404 4.069 -1.049 1.00 0.00 C ATOM 132 O ASN A 9 -0.355 3.263 -0.115 1.00 0.00 O ATOM 133 CB ASN A 9 -1.082 6.233 0.001 1.00 0.00 C ATOM 134 CG ASN A 9 -2.166 7.278 0.238 1.00 0.00 C ATOM 135 OD1 ASN A 9 -2.397 8.192 -0.548 1.00 0.00 O ATOM 136 ND2 ASN A 9 -2.829 7.199 1.372 1.00 0.00 N ATOM 0 H ASN A 9 -2.918 4.550 0.304 1.00 0.00 H new ATOM 0 HA ASN A 9 -1.560 5.669 -1.988 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.847 5.747 0.948 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -0.174 6.735 -0.333 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.536 7.898 1.599 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.636 6.439 2.024 1.00 0.00 H new ATOM 143 N LEU A 10 0.424 4.019 -2.090 1.00 0.00 N ATOM 144 CA LEU A 10 1.465 3.011 -2.261 1.00 0.00 C ATOM 145 C LEU A 10 2.836 3.666 -2.256 1.00 0.00 C ATOM 146 O LEU A 10 3.179 4.419 -3.172 1.00 0.00 O ATOM 147 CB LEU A 10 1.241 2.267 -3.581 1.00 0.00 C ATOM 148 CG LEU A 10 -0.131 1.573 -3.666 1.00 0.00 C ATOM 149 CD1 LEU A 10 -0.556 1.453 -5.134 1.00 0.00 C ATOM 150 CD2 LEU A 10 -0.063 0.225 -2.951 1.00 0.00 C ATOM 0 H LEU A 10 0.388 4.693 -2.854 1.00 0.00 H new ATOM 0 HA LEU A 10 1.417 2.302 -1.435 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.335 2.972 -4.407 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.026 1.521 -3.707 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.895 2.165 -3.162 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.527 0.962 -5.193 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.625 2.447 -5.575 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.182 0.865 -5.679 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.034 -0.268 -3.010 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.692 -0.401 -3.427 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.202 0.381 -1.905 1.00 0.00 H new ATOM 162 N ILE A 11 3.626 3.342 -1.238 1.00 0.00 N ATOM 163 CA ILE A 11 4.972 3.855 -1.034 1.00 0.00 C ATOM 164 C ILE A 11 5.918 2.661 -1.161 1.00 0.00 C ATOM 165 O ILE A 11 6.013 1.833 -0.253 1.00 0.00 O ATOM 166 CB ILE A 11 5.076 4.597 0.319 1.00 0.00 C ATOM 167 CG1 ILE A 11 3.965 5.656 0.527 1.00 0.00 C ATOM 168 CG2 ILE A 11 6.447 5.286 0.383 1.00 0.00 C ATOM 169 CD1 ILE A 11 2.715 5.118 1.241 1.00 0.00 C ATOM 0 H ILE A 11 3.335 2.692 -0.508 1.00 0.00 H new ATOM 0 HA ILE A 11 5.245 4.603 -1.779 1.00 0.00 H new ATOM 0 HB ILE A 11 4.953 3.858 1.111 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.372 6.486 1.105 1.00 0.00 H new ATOM 0 HG13 ILE A 11 3.672 6.056 -0.444 1.00 0.00 H new ATOM 0 HG21 ILE A 11 6.544 5.817 1.330 1.00 0.00 H new ATOM 0 HG22 ILE A 11 7.235 4.537 0.305 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.537 5.994 -0.441 1.00 0.00 H new ATOM 0 HD11 ILE A 11 1.984 5.920 1.349 1.00 0.00 H new ATOM 0 HD12 ILE A 11 2.281 4.308 0.655 1.00 0.00 H new ATOM 0 HD13 ILE A 11 2.992 4.744 2.227 1.00 0.00 H new ATOM 181 N PHE A 12 6.560 2.513 -2.317 1.00 0.00 N ATOM 182 CA PHE A 12 7.476 1.404 -2.565 1.00 0.00 C ATOM 183 C PHE A 12 8.852 1.662 -1.943 1.00 0.00 C ATOM 184 O PHE A 12 9.229 2.808 -1.678 1.00 0.00 O ATOM 185 CB PHE A 12 7.590 1.174 -4.076 1.00 0.00 C ATOM 186 CG PHE A 12 6.269 0.800 -4.724 1.00 0.00 C ATOM 187 CD1 PHE A 12 5.779 -0.514 -4.615 1.00 0.00 C ATOM 188 CD2 PHE A 12 5.508 1.766 -5.409 1.00 0.00 C ATOM 189 CE1 PHE A 12 4.553 -0.869 -5.206 1.00 0.00 C ATOM 190 CE2 PHE A 12 4.289 1.410 -6.006 1.00 0.00 C ATOM 191 CZ PHE A 12 3.809 0.093 -5.910 1.00 0.00 C ATOM 0 H PHE A 12 6.461 3.155 -3.104 1.00 0.00 H new ATOM 0 HA PHE A 12 7.078 0.506 -2.092 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.975 2.078 -4.547 1.00 0.00 H new ATOM 0 HB3 PHE A 12 8.316 0.383 -4.263 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.348 -1.255 -4.074 1.00 0.00 H new ATOM 0 HD2 PHE A 12 5.863 2.784 -5.475 1.00 0.00 H new ATOM 0 HE1 PHE A 12 4.184 -1.880 -5.119 1.00 0.00 H new ATOM 0 HE2 PHE A 12 3.717 2.152 -6.542 1.00 0.00 H new ATOM 0 HZ PHE A 12 2.873 -0.179 -6.375 1.00 0.00 H new ATOM 201 N ALA A 13 9.631 0.599 -1.716 1.00 0.00 N ATOM 202 CA ALA A 13 10.977 0.716 -1.156 1.00 0.00 C ATOM 203 C ALA A 13 11.897 1.350 -2.205 1.00 0.00 C ATOM 204 O ALA A 13 12.877 2.023 -1.878 1.00 0.00 O ATOM 205 CB ALA A 13 11.502 -0.655 -0.718 1.00 0.00 C ATOM 0 H ALA A 13 9.346 -0.360 -1.915 1.00 0.00 H new ATOM 0 HA ALA A 13 10.951 1.352 -0.271 1.00 0.00 H new ATOM 0 HB1 ALA A 13 12.505 -0.546 -0.304 1.00 0.00 H new ATOM 0 HB2 ALA A 13 10.840 -1.073 0.041 1.00 0.00 H new ATOM 0 HB3 ALA A 13 11.535 -1.324 -1.578 1.00 0.00 H new ATOM 211 N ASN A 14 11.568 1.176 -3.491 1.00 0.00 N ATOM 212 CA ASN A 14 12.327 1.734 -4.607 1.00 0.00 C ATOM 213 C ASN A 14 12.114 3.257 -4.738 1.00 0.00 C ATOM 214 O ASN A 14 12.494 3.859 -5.743 1.00 0.00 O ATOM 215 CB ASN A 14 12.000 0.977 -5.906 1.00 0.00 C ATOM 216 CG ASN A 14 13.016 1.271 -7.012 1.00 0.00 C ATOM 217 OD1 ASN A 14 14.190 1.516 -6.743 1.00 0.00 O ATOM 218 ND2 ASN A 14 12.584 1.267 -8.264 1.00 0.00 N ATOM 0 H ASN A 14 10.755 0.635 -3.785 1.00 0.00 H new ATOM 0 HA ASN A 14 13.389 1.596 -4.406 1.00 0.00 H new ATOM 0 HB2 ASN A 14 11.981 -0.094 -5.706 1.00 0.00 H new ATOM 0 HB3 ASN A 14 11.003 1.255 -6.247 1.00 0.00 H new ATOM 0 HD21 ASN A 14 13.230 1.470 -9.027 1.00 0.00 H new ATOM 0 HD22 ASN A 14 11.605 1.061 -8.465 1.00 0.00 H new ATOM 225 N GLY A 15 11.458 3.897 -3.763 1.00 0.00 N ATOM 226 CA GLY A 15 11.174 5.327 -3.710 1.00 0.00 C ATOM 227 C GLY A 15 9.948 5.740 -4.521 1.00 0.00 C ATOM 228 O GLY A 15 9.395 6.820 -4.297 1.00 0.00 O ATOM 0 H GLY A 15 11.094 3.401 -2.949 1.00 0.00 H new ATOM 0 HA2 GLY A 15 11.027 5.621 -2.671 1.00 0.00 H new ATOM 0 HA3 GLY A 15 12.042 5.875 -4.076 1.00 0.00 H new ATOM 232 N SER A 16 9.501 4.878 -5.436 1.00 0.00 N ATOM 233 CA SER A 16 8.358 5.085 -6.307 1.00 0.00 C ATOM 234 C SER A 16 7.085 5.352 -5.498 1.00 0.00 C ATOM 235 O SER A 16 6.936 4.880 -4.367 1.00 0.00 O ATOM 236 CB SER A 16 8.233 3.870 -7.226 1.00 0.00 C ATOM 237 OG SER A 16 9.503 3.590 -7.801 1.00 0.00 O ATOM 0 H SER A 16 9.952 3.976 -5.592 1.00 0.00 H new ATOM 0 HA SER A 16 8.504 5.974 -6.921 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.877 3.007 -6.663 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.500 4.064 -8.009 1.00 0.00 H new ATOM 0 HG SER A 16 9.431 2.810 -8.390 1.00 0.00 H new ATOM 243 N THR A 17 6.159 6.077 -6.116 1.00 0.00 N ATOM 244 CA THR A 17 4.885 6.489 -5.549 1.00 0.00 C ATOM 245 C THR A 17 3.748 6.098 -6.493 1.00 0.00 C ATOM 246 O THR A 17 3.903 6.154 -7.717 1.00 0.00 O ATOM 247 CB THR A 17 4.948 8.012 -5.295 1.00 0.00 C ATOM 248 OG1 THR A 17 5.641 8.733 -6.312 1.00 0.00 O ATOM 249 CG2 THR A 17 5.621 8.316 -3.960 1.00 0.00 C ATOM 0 H THR A 17 6.285 6.408 -7.072 1.00 0.00 H new ATOM 0 HA THR A 17 4.690 5.987 -4.601 1.00 0.00 H new ATOM 0 HB THR A 17 3.909 8.341 -5.292 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.643 9.688 -6.092 1.00 0.00 H new ATOM 0 HG21 THR A 17 5.653 9.395 -3.806 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.055 7.850 -3.153 1.00 0.00 H new ATOM 0 HG23 THR A 17 6.637 7.921 -3.966 1.00 0.00 H new ATOM 257 N GLN A 18 2.627 5.612 -5.963 1.00 0.00 N ATOM 258 CA GLN A 18 1.473 5.215 -6.755 1.00 0.00 C ATOM 259 C GLN A 18 0.203 5.361 -5.921 1.00 0.00 C ATOM 260 O GLN A 18 0.216 5.139 -4.712 1.00 0.00 O ATOM 261 CB GLN A 18 1.665 3.804 -7.325 1.00 0.00 C ATOM 262 CG GLN A 18 0.607 3.480 -8.377 1.00 0.00 C ATOM 263 CD GLN A 18 0.908 2.168 -9.085 1.00 0.00 C ATOM 264 OE1 GLN A 18 1.585 2.130 -10.108 1.00 0.00 O ATOM 265 NE2 GLN A 18 0.398 1.069 -8.570 1.00 0.00 N ATOM 0 H GLN A 18 2.497 5.483 -4.960 1.00 0.00 H new ATOM 0 HA GLN A 18 1.370 5.875 -7.616 1.00 0.00 H new ATOM 0 HB2 GLN A 18 2.658 3.721 -7.767 1.00 0.00 H new ATOM 0 HB3 GLN A 18 1.613 3.074 -6.518 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -0.373 3.422 -7.903 1.00 0.00 H new ATOM 0 HG3 GLN A 18 0.561 4.287 -9.108 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.163 1.117 -7.719 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.563 0.170 -9.022 1.00 0.00 H new ATOM 274 N THR A 19 -0.903 5.709 -6.568 1.00 0.00 N ATOM 275 CA THR A 19 -2.187 5.906 -5.917 1.00 0.00 C ATOM 276 C THR A 19 -3.247 5.148 -6.718 1.00 0.00 C ATOM 277 O THR A 19 -3.192 5.093 -7.954 1.00 0.00 O ATOM 278 CB THR A 19 -2.431 7.421 -5.834 1.00 0.00 C ATOM 279 OG1 THR A 19 -1.257 8.038 -5.359 1.00 0.00 O ATOM 280 CG2 THR A 19 -3.545 7.881 -4.899 1.00 0.00 C ATOM 0 H THR A 19 -0.930 5.864 -7.576 1.00 0.00 H new ATOM 0 HA THR A 19 -2.222 5.513 -4.901 1.00 0.00 H new ATOM 0 HB THR A 19 -2.727 7.699 -6.846 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.396 9.006 -5.302 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.619 8.968 -4.928 1.00 0.00 H new ATOM 0 HG22 THR A 19 -4.491 7.444 -5.218 1.00 0.00 H new ATOM 0 HG23 THR A 19 -3.322 7.560 -3.882 1.00 0.00 H new ATOM 288 N ALA A 20 -4.153 4.495 -5.994 1.00 0.00 N ATOM 289 CA ALA A 20 -5.274 3.708 -6.505 1.00 0.00 C ATOM 290 C ALA A 20 -6.470 3.922 -5.575 1.00 0.00 C ATOM 291 O ALA A 20 -6.413 3.559 -4.395 1.00 0.00 O ATOM 292 CB ALA A 20 -4.904 2.231 -6.591 1.00 0.00 C ATOM 0 H ALA A 20 -4.123 4.501 -4.974 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.529 4.033 -7.514 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.753 1.665 -6.974 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -4.054 2.107 -7.262 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -4.640 1.864 -5.599 1.00 0.00 H new ATOM 298 N GLU A 21 -7.479 4.659 -6.033 1.00 0.00 N ATOM 299 CA GLU A 21 -8.687 4.966 -5.264 1.00 0.00 C ATOM 300 C GLU A 21 -9.731 3.901 -5.599 1.00 0.00 C ATOM 301 O GLU A 21 -10.225 3.852 -6.725 1.00 0.00 O ATOM 302 CB GLU A 21 -9.167 6.411 -5.516 1.00 0.00 C ATOM 303 CG GLU A 21 -8.210 7.368 -4.781 1.00 0.00 C ATOM 304 CD GLU A 21 -8.677 8.820 -4.693 1.00 0.00 C ATOM 305 OE1 GLU A 21 -9.332 9.180 -3.685 1.00 0.00 O ATOM 306 OE2 GLU A 21 -8.312 9.625 -5.573 1.00 0.00 O ATOM 0 H GLU A 21 -7.482 5.069 -6.967 1.00 0.00 H new ATOM 0 HA GLU A 21 -8.487 4.931 -4.193 1.00 0.00 H new ATOM 0 HB2 GLU A 21 -9.176 6.628 -6.584 1.00 0.00 H new ATOM 0 HB3 GLU A 21 -10.187 6.542 -5.155 1.00 0.00 H new ATOM 0 HG2 GLU A 21 -8.053 6.992 -3.770 1.00 0.00 H new ATOM 0 HG3 GLU A 21 -7.243 7.345 -5.283 1.00 0.00 H new ATOM 313 N PHE A 22 -10.026 3.029 -4.634 1.00 0.00 N ATOM 314 CA PHE A 22 -10.971 1.929 -4.771 1.00 0.00 C ATOM 315 C PHE A 22 -12.360 2.417 -4.415 1.00 0.00 C ATOM 316 O PHE A 22 -12.546 3.196 -3.473 1.00 0.00 O ATOM 317 CB PHE A 22 -10.560 0.758 -3.871 1.00 0.00 C ATOM 318 CG PHE A 22 -9.273 0.112 -4.329 1.00 0.00 C ATOM 319 CD1 PHE A 22 -9.302 -0.916 -5.291 1.00 0.00 C ATOM 320 CD2 PHE A 22 -8.039 0.601 -3.865 1.00 0.00 C ATOM 321 CE1 PHE A 22 -8.101 -1.439 -5.800 1.00 0.00 C ATOM 322 CE2 PHE A 22 -6.844 0.082 -4.382 1.00 0.00 C ATOM 323 CZ PHE A 22 -6.871 -0.927 -5.357 1.00 0.00 C ATOM 0 H PHE A 22 -9.599 3.073 -3.709 1.00 0.00 H new ATOM 0 HA PHE A 22 -10.971 1.576 -5.802 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -10.442 1.113 -2.847 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -11.355 0.013 -3.861 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -10.249 -1.303 -5.638 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -8.012 1.375 -3.112 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -8.124 -2.234 -6.531 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -5.897 0.461 -4.028 1.00 0.00 H new ATOM 0 HZ PHE A 22 -5.947 -1.309 -5.766 1.00 0.00 H new ATOM 333 N GLN A 23 -13.355 1.906 -5.127 1.00 0.00 N ATOM 334 CA GLN A 23 -14.748 2.277 -4.971 1.00 0.00 C ATOM 335 C GLN A 23 -15.603 1.048 -4.718 1.00 0.00 C ATOM 336 O GLN A 23 -15.318 -0.035 -5.234 1.00 0.00 O ATOM 337 CB GLN A 23 -15.196 3.022 -6.243 1.00 0.00 C ATOM 338 CG GLN A 23 -14.136 4.055 -6.669 1.00 0.00 C ATOM 339 CD GLN A 23 -14.664 5.238 -7.456 1.00 0.00 C ATOM 340 OE1 GLN A 23 -14.301 5.468 -8.607 1.00 0.00 O ATOM 341 NE2 GLN A 23 -15.467 6.071 -6.827 1.00 0.00 N ATOM 0 H GLN A 23 -13.207 1.201 -5.849 1.00 0.00 H new ATOM 0 HA GLN A 23 -14.868 2.932 -4.108 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -15.360 2.308 -7.050 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -16.147 3.523 -6.062 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -13.636 4.428 -5.775 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -13.380 3.549 -7.269 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -15.763 5.871 -5.871 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -15.793 6.916 -7.295 1.00 0.00 H new ATOM 350 N GLY A 24 -16.655 1.246 -3.935 1.00 0.00 N ATOM 351 CA GLY A 24 -17.605 0.212 -3.579 1.00 0.00 C ATOM 352 C GLY A 24 -17.823 0.122 -2.081 1.00 0.00 C ATOM 353 O GLY A 24 -17.583 1.087 -1.348 1.00 0.00 O ATOM 0 H GLY A 24 -16.873 2.153 -3.522 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -18.557 0.411 -4.071 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -17.249 -0.749 -3.951 1.00 0.00 H new ATOM 357 N THR A 25 -18.384 -1.007 -1.655 1.00 0.00 N ATOM 358 CA THR A 25 -18.667 -1.307 -0.263 1.00 0.00 C ATOM 359 C THR A 25 -17.348 -1.225 0.513 1.00 0.00 C ATOM 360 O THR A 25 -16.276 -1.501 -0.031 1.00 0.00 O ATOM 361 CB THR A 25 -19.368 -2.681 -0.128 1.00 0.00 C ATOM 362 OG1 THR A 25 -19.101 -3.589 -1.188 1.00 0.00 O ATOM 363 CG2 THR A 25 -20.884 -2.535 -0.057 1.00 0.00 C ATOM 0 H THR A 25 -18.660 -1.756 -2.290 1.00 0.00 H new ATOM 0 HA THR A 25 -19.363 -0.582 0.159 1.00 0.00 H new ATOM 0 HB THR A 25 -18.953 -3.085 0.795 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.578 -4.430 -1.026 1.00 0.00 H new ATOM 0 HG21 THR A 25 -21.340 -3.520 0.037 1.00 0.00 H new ATOM 0 HG22 THR A 25 -21.151 -1.927 0.808 1.00 0.00 H new ATOM 0 HG23 THR A 25 -21.246 -2.053 -0.965 1.00 0.00 H new ATOM 371 N PHE A 26 -17.423 -0.890 1.802 1.00 0.00 N ATOM 372 CA PHE A 26 -16.238 -0.757 2.639 1.00 0.00 C ATOM 373 C PHE A 26 -15.389 -2.034 2.631 1.00 0.00 C ATOM 374 O PHE A 26 -14.177 -1.957 2.426 1.00 0.00 O ATOM 375 CB PHE A 26 -16.671 -0.317 4.042 1.00 0.00 C ATOM 376 CG PHE A 26 -15.572 0.286 4.895 1.00 0.00 C ATOM 377 CD1 PHE A 26 -14.820 1.382 4.425 1.00 0.00 C ATOM 378 CD2 PHE A 26 -15.346 -0.203 6.194 1.00 0.00 C ATOM 379 CE1 PHE A 26 -13.878 2.008 5.257 1.00 0.00 C ATOM 380 CE2 PHE A 26 -14.396 0.415 7.020 1.00 0.00 C ATOM 381 CZ PHE A 26 -13.687 1.536 6.565 1.00 0.00 C ATOM 0 H PHE A 26 -18.300 -0.705 2.288 1.00 0.00 H new ATOM 0 HA PHE A 26 -15.582 0.013 2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 26 -17.476 0.412 3.945 1.00 0.00 H new ATOM 0 HB3 PHE A 26 -17.084 -1.180 4.565 1.00 0.00 H new ATOM 0 HD1 PHE A 26 -14.970 1.743 3.418 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -15.904 -1.054 6.555 1.00 0.00 H new ATOM 0 HE1 PHE A 26 -13.304 2.847 4.893 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -14.210 0.026 8.010 1.00 0.00 H new ATOM 0 HZ PHE A 26 -12.992 2.037 7.223 1.00 0.00 H new ATOM 391 N GLU A 27 -16.013 -3.207 2.801 1.00 0.00 N ATOM 392 CA GLU A 27 -15.294 -4.478 2.793 1.00 0.00 C ATOM 393 C GLU A 27 -14.659 -4.709 1.413 1.00 0.00 C ATOM 394 O GLU A 27 -13.480 -5.059 1.344 1.00 0.00 O ATOM 395 CB GLU A 27 -16.227 -5.660 3.102 1.00 0.00 C ATOM 396 CG GLU A 27 -16.946 -5.653 4.460 1.00 0.00 C ATOM 397 CD GLU A 27 -17.826 -6.897 4.646 1.00 0.00 C ATOM 398 OE1 GLU A 27 -18.572 -7.261 3.709 1.00 0.00 O ATOM 399 OE2 GLU A 27 -17.793 -7.551 5.719 1.00 0.00 O ATOM 0 H GLU A 27 -17.019 -3.297 2.946 1.00 0.00 H new ATOM 0 HA GLU A 27 -14.527 -4.423 3.566 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -16.984 -5.706 2.319 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -15.643 -6.578 3.034 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -16.209 -5.606 5.261 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -17.562 -4.757 4.541 1.00 0.00 H new ATOM 406 N GLN A 28 -15.425 -4.491 0.334 1.00 0.00 N ATOM 407 CA GLN A 28 -15.014 -4.667 -1.056 1.00 0.00 C ATOM 408 C GLN A 28 -13.756 -3.867 -1.370 1.00 0.00 C ATOM 409 O GLN A 28 -12.770 -4.445 -1.826 1.00 0.00 O ATOM 410 CB GLN A 28 -16.178 -4.275 -1.990 1.00 0.00 C ATOM 411 CG GLN A 28 -15.867 -4.195 -3.493 1.00 0.00 C ATOM 412 CD GLN A 28 -15.518 -5.547 -4.100 1.00 0.00 C ATOM 413 OE1 GLN A 28 -16.328 -6.152 -4.798 1.00 0.00 O ATOM 414 NE2 GLN A 28 -14.316 -6.040 -3.859 1.00 0.00 N ATOM 0 H GLN A 28 -16.391 -4.173 0.416 1.00 0.00 H new ATOM 0 HA GLN A 28 -14.769 -5.716 -1.220 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -16.984 -4.995 -1.848 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -16.558 -3.305 -1.670 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -16.729 -3.780 -4.015 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -15.037 -3.507 -3.651 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -13.659 -5.521 -3.277 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.045 -6.940 -4.255 1.00 0.00 H new ATOM 423 N ALA A 29 -13.791 -2.553 -1.157 1.00 0.00 N ATOM 424 CA ALA A 29 -12.656 -1.690 -1.432 1.00 0.00 C ATOM 425 C ALA A 29 -11.453 -2.048 -0.561 1.00 0.00 C ATOM 426 O ALA A 29 -10.328 -2.067 -1.058 1.00 0.00 O ATOM 427 CB ALA A 29 -13.089 -0.245 -1.232 1.00 0.00 C ATOM 0 H ALA A 29 -14.607 -2.063 -0.790 1.00 0.00 H new ATOM 0 HA ALA A 29 -12.333 -1.830 -2.464 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -12.248 0.418 -1.434 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -13.907 -0.013 -1.914 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -13.423 -0.104 -0.204 1.00 0.00 H new ATOM 433 N THR A 30 -11.672 -2.348 0.721 1.00 0.00 N ATOM 434 CA THR A 30 -10.580 -2.714 1.616 1.00 0.00 C ATOM 435 C THR A 30 -9.932 -4.021 1.105 1.00 0.00 C ATOM 436 O THR A 30 -8.707 -4.144 1.089 1.00 0.00 O ATOM 437 CB THR A 30 -11.114 -2.810 3.061 1.00 0.00 C ATOM 438 OG1 THR A 30 -11.740 -1.605 3.464 1.00 0.00 O ATOM 439 CG2 THR A 30 -10.008 -3.077 4.076 1.00 0.00 C ATOM 0 H THR A 30 -12.593 -2.344 1.158 1.00 0.00 H new ATOM 0 HA THR A 30 -9.799 -1.954 1.625 1.00 0.00 H new ATOM 0 HB THR A 30 -11.821 -3.639 3.045 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.709 -1.684 3.344 1.00 0.00 H new ATOM 0 HG21 THR A 30 -10.438 -3.135 5.076 1.00 0.00 H new ATOM 0 HG22 THR A 30 -9.515 -4.019 3.838 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.279 -2.267 4.041 1.00 0.00 H new ATOM 447 N SER A 31 -10.741 -4.984 0.644 1.00 0.00 N ATOM 448 CA SER A 31 -10.277 -6.269 0.130 1.00 0.00 C ATOM 449 C SER A 31 -9.474 -6.074 -1.160 1.00 0.00 C ATOM 450 O SER A 31 -8.429 -6.703 -1.336 1.00 0.00 O ATOM 451 CB SER A 31 -11.539 -7.119 -0.114 1.00 0.00 C ATOM 452 OG SER A 31 -11.287 -8.424 -0.581 1.00 0.00 O ATOM 0 H SER A 31 -11.756 -4.885 0.620 1.00 0.00 H new ATOM 0 HA SER A 31 -9.610 -6.765 0.835 1.00 0.00 H new ATOM 0 HB2 SER A 31 -12.103 -7.183 0.816 1.00 0.00 H new ATOM 0 HB3 SER A 31 -12.173 -6.605 -0.836 1.00 0.00 H new ATOM 0 HG SER A 31 -12.137 -8.896 -0.708 1.00 0.00 H new ATOM 458 N GLU A 32 -9.874 -5.126 -2.012 1.00 0.00 N ATOM 459 CA GLU A 32 -9.162 -4.880 -3.257 1.00 0.00 C ATOM 460 C GLU A 32 -7.835 -4.180 -2.994 1.00 0.00 C ATOM 461 O GLU A 32 -6.877 -4.429 -3.727 1.00 0.00 O ATOM 462 CB GLU A 32 -10.021 -4.090 -4.245 1.00 0.00 C ATOM 463 CG GLU A 32 -11.112 -4.965 -4.867 1.00 0.00 C ATOM 464 CD GLU A 32 -10.594 -6.203 -5.609 1.00 0.00 C ATOM 465 OE1 GLU A 32 -9.452 -6.203 -6.118 1.00 0.00 O ATOM 466 OE2 GLU A 32 -11.357 -7.195 -5.681 1.00 0.00 O ATOM 0 H GLU A 32 -10.682 -4.523 -1.859 1.00 0.00 H new ATOM 0 HA GLU A 32 -8.947 -5.846 -3.714 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -10.480 -3.244 -3.734 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -9.388 -3.681 -5.033 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -11.793 -5.288 -4.079 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -11.693 -4.359 -5.561 1.00 0.00 H new ATOM 473 N ALA A 33 -7.757 -3.351 -1.948 1.00 0.00 N ATOM 474 CA ALA A 33 -6.538 -2.647 -1.589 1.00 0.00 C ATOM 475 C ALA A 33 -5.469 -3.667 -1.183 1.00 0.00 C ATOM 476 O ALA A 33 -4.319 -3.543 -1.609 1.00 0.00 O ATOM 477 CB ALA A 33 -6.818 -1.637 -0.472 1.00 0.00 C ATOM 0 H ALA A 33 -8.544 -3.154 -1.330 1.00 0.00 H new ATOM 0 HA ALA A 33 -6.166 -2.084 -2.445 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -5.896 -1.116 -0.213 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -7.559 -0.914 -0.813 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.198 -2.161 0.405 1.00 0.00 H new ATOM 483 N TYR A 34 -5.822 -4.702 -0.404 1.00 0.00 N ATOM 484 CA TYR A 34 -4.811 -5.689 -0.018 1.00 0.00 C ATOM 485 C TYR A 34 -4.462 -6.566 -1.213 1.00 0.00 C ATOM 486 O TYR A 34 -3.297 -6.912 -1.388 1.00 0.00 O ATOM 487 CB TYR A 34 -5.344 -6.632 1.067 1.00 0.00 C ATOM 488 CG TYR A 34 -5.849 -5.970 2.326 1.00 0.00 C ATOM 489 CD1 TYR A 34 -5.047 -5.045 3.016 1.00 0.00 C ATOM 490 CD2 TYR A 34 -7.121 -6.306 2.821 1.00 0.00 C ATOM 491 CE1 TYR A 34 -5.532 -4.422 4.176 1.00 0.00 C ATOM 492 CE2 TYR A 34 -7.591 -5.720 4.004 1.00 0.00 C ATOM 493 CZ TYR A 34 -6.802 -4.771 4.689 1.00 0.00 C ATOM 494 OH TYR A 34 -7.268 -4.216 5.840 1.00 0.00 O ATOM 0 H TYR A 34 -6.761 -4.871 -0.043 1.00 0.00 H new ATOM 0 HA TYR A 34 -3.946 -5.136 0.346 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -6.154 -7.224 0.641 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -4.550 -7.328 1.339 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -4.056 -4.813 2.653 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -7.737 -7.016 2.289 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -4.934 -3.675 4.677 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -8.560 -5.995 4.393 1.00 0.00 H new ATOM 0 HH TYR A 34 -8.159 -4.574 6.038 1.00 0.00 H new ATOM 504 N ALA A 35 -5.424 -6.831 -2.104 1.00 0.00 N ATOM 505 CA ALA A 35 -5.173 -7.646 -3.279 1.00 0.00 C ATOM 506 C ALA A 35 -4.267 -6.890 -4.251 1.00 0.00 C ATOM 507 O ALA A 35 -3.499 -7.505 -4.992 1.00 0.00 O ATOM 508 CB ALA A 35 -6.498 -8.028 -3.933 1.00 0.00 C ATOM 0 H ALA A 35 -6.382 -6.489 -2.026 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.662 -8.564 -2.988 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -6.306 -8.640 -4.815 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -7.104 -8.593 -3.225 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -7.032 -7.125 -4.228 1.00 0.00 H new ATOM 514 N TYR A 36 -4.348 -5.558 -4.277 1.00 0.00 N ATOM 515 CA TYR A 36 -3.527 -4.734 -5.146 1.00 0.00 C ATOM 516 C TYR A 36 -2.083 -4.750 -4.642 1.00 0.00 C ATOM 517 O TYR A 36 -1.137 -4.819 -5.425 1.00 0.00 O ATOM 518 CB TYR A 36 -4.082 -3.311 -5.217 1.00 0.00 C ATOM 519 CG TYR A 36 -3.400 -2.545 -6.324 1.00 0.00 C ATOM 520 CD1 TYR A 36 -3.865 -2.693 -7.642 1.00 0.00 C ATOM 521 CD2 TYR A 36 -2.211 -1.836 -6.067 1.00 0.00 C ATOM 522 CE1 TYR A 36 -3.116 -2.186 -8.713 1.00 0.00 C ATOM 523 CE2 TYR A 36 -1.462 -1.322 -7.138 1.00 0.00 C ATOM 524 CZ TYR A 36 -1.898 -1.520 -8.467 1.00 0.00 C ATOM 525 OH TYR A 36 -1.124 -1.109 -9.505 1.00 0.00 O ATOM 0 H TYR A 36 -4.990 -5.025 -3.691 1.00 0.00 H new ATOM 0 HA TYR A 36 -3.545 -5.139 -6.158 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.157 -3.340 -5.393 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.928 -2.804 -4.264 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -4.801 -3.198 -7.830 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -1.876 -1.688 -5.051 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -3.472 -2.305 -9.726 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -0.551 -0.774 -6.945 1.00 0.00 H new ATOM 0 HH TYR A 36 -1.693 -0.902 -10.275 1.00 0.00 H new ATOM 535 N ALA A 37 -1.895 -4.686 -3.324 1.00 0.00 N ATOM 536 CA ALA A 37 -0.558 -4.721 -2.764 1.00 0.00 C ATOM 537 C ALA A 37 0.021 -6.133 -2.931 1.00 0.00 C ATOM 538 O ALA A 37 1.205 -6.297 -3.216 1.00 0.00 O ATOM 539 CB ALA A 37 -0.615 -4.265 -1.308 1.00 0.00 C ATOM 0 H ALA A 37 -2.646 -4.611 -2.637 1.00 0.00 H new ATOM 0 HA ALA A 37 0.109 -4.037 -3.289 1.00 0.00 H new ATOM 0 HB1 ALA A 37 0.387 -4.289 -0.880 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.006 -3.249 -1.260 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.267 -4.932 -0.743 1.00 0.00 H new ATOM 545 N ASP A 38 -0.822 -7.162 -2.819 1.00 0.00 N ATOM 546 CA ASP A 38 -0.447 -8.565 -2.951 1.00 0.00 C ATOM 547 C ASP A 38 0.021 -8.924 -4.369 1.00 0.00 C ATOM 548 O ASP A 38 1.015 -9.638 -4.499 1.00 0.00 O ATOM 549 CB ASP A 38 -1.652 -9.417 -2.544 1.00 0.00 C ATOM 550 CG ASP A 38 -1.344 -10.902 -2.609 1.00 0.00 C ATOM 551 OD1 ASP A 38 -1.435 -11.489 -3.698 1.00 0.00 O ATOM 552 OD2 ASP A 38 -1.059 -11.513 -1.550 1.00 0.00 O ATOM 0 H ASP A 38 -1.816 -7.034 -2.628 1.00 0.00 H new ATOM 0 HA ASP A 38 0.404 -8.763 -2.299 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -1.957 -9.154 -1.531 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -2.494 -9.192 -3.199 1.00 0.00 H new ATOM 557 N THR A 39 -0.579 -8.361 -5.428 1.00 0.00 N ATOM 558 CA THR A 39 -0.165 -8.656 -6.810 1.00 0.00 C ATOM 559 C THR A 39 1.231 -8.070 -7.109 1.00 0.00 C ATOM 560 O THR A 39 1.874 -8.459 -8.083 1.00 0.00 O ATOM 561 CB THR A 39 -1.255 -8.212 -7.822 1.00 0.00 C ATOM 562 OG1 THR A 39 -0.926 -8.528 -9.158 1.00 0.00 O ATOM 563 CG2 THR A 39 -1.568 -6.720 -7.817 1.00 0.00 C ATOM 0 H THR A 39 -1.352 -7.699 -5.355 1.00 0.00 H new ATOM 0 HA THR A 39 -0.067 -9.735 -6.926 1.00 0.00 H new ATOM 0 HB THR A 39 -2.124 -8.770 -7.475 1.00 0.00 H new ATOM 0 HG1 THR A 39 -1.646 -8.228 -9.752 1.00 0.00 H new ATOM 0 HG21 THR A 39 -2.340 -6.508 -8.556 1.00 0.00 H new ATOM 0 HG22 THR A 39 -1.921 -6.426 -6.829 1.00 0.00 H new ATOM 0 HG23 THR A 39 -0.667 -6.158 -8.062 1.00 0.00 H new ATOM 571 N LEU A 40 1.737 -7.162 -6.265 1.00 0.00 N ATOM 572 CA LEU A 40 3.037 -6.515 -6.428 1.00 0.00 C ATOM 573 C LEU A 40 4.037 -6.952 -5.353 1.00 0.00 C ATOM 574 O LEU A 40 5.229 -6.681 -5.501 1.00 0.00 O ATOM 575 CB LEU A 40 2.824 -4.989 -6.417 1.00 0.00 C ATOM 576 CG LEU A 40 2.134 -4.479 -7.703 1.00 0.00 C ATOM 577 CD1 LEU A 40 1.362 -3.187 -7.440 1.00 0.00 C ATOM 578 CD2 LEU A 40 3.134 -4.228 -8.829 1.00 0.00 C ATOM 0 H LEU A 40 1.239 -6.852 -5.431 1.00 0.00 H new ATOM 0 HA LEU A 40 3.472 -6.819 -7.380 1.00 0.00 H new ATOM 0 HB2 LEU A 40 2.220 -4.716 -5.552 1.00 0.00 H new ATOM 0 HB3 LEU A 40 3.787 -4.492 -6.303 1.00 0.00 H new ATOM 0 HG LEU A 40 1.445 -5.265 -8.011 1.00 0.00 H new ATOM 0 HD11 LEU A 40 0.888 -2.852 -8.363 1.00 0.00 H new ATOM 0 HD12 LEU A 40 0.598 -3.367 -6.684 1.00 0.00 H new ATOM 0 HD13 LEU A 40 2.049 -2.418 -7.086 1.00 0.00 H new ATOM 0 HD21 LEU A 40 2.605 -3.871 -9.713 1.00 0.00 H new ATOM 0 HD22 LEU A 40 3.858 -3.478 -8.512 1.00 0.00 H new ATOM 0 HD23 LEU A 40 3.654 -5.156 -9.068 1.00 0.00 H new ATOM 590 N LYS A 41 3.604 -7.654 -4.301 1.00 0.00 N ATOM 591 CA LYS A 41 4.449 -8.116 -3.204 1.00 0.00 C ATOM 592 C LYS A 41 5.619 -8.951 -3.707 1.00 0.00 C ATOM 593 O LYS A 41 6.748 -8.728 -3.287 1.00 0.00 O ATOM 594 CB LYS A 41 3.601 -8.918 -2.200 1.00 0.00 C ATOM 595 CG LYS A 41 4.347 -9.142 -0.875 1.00 0.00 C ATOM 596 CD LYS A 41 3.824 -10.307 -0.030 1.00 0.00 C ATOM 597 CE LYS A 41 2.398 -10.061 0.474 1.00 0.00 C ATOM 598 NZ LYS A 41 1.922 -11.179 1.310 1.00 0.00 N ATOM 0 H LYS A 41 2.626 -7.922 -4.189 1.00 0.00 H new ATOM 0 HA LYS A 41 4.868 -7.242 -2.705 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.668 -8.388 -2.007 1.00 0.00 H new ATOM 0 HB3 LYS A 41 3.336 -9.881 -2.636 1.00 0.00 H new ATOM 0 HG2 LYS A 41 5.401 -9.315 -1.093 1.00 0.00 H new ATOM 0 HG3 LYS A 41 4.289 -8.228 -0.283 1.00 0.00 H new ATOM 0 HD2 LYS A 41 3.846 -11.222 -0.622 1.00 0.00 H new ATOM 0 HD3 LYS A 41 4.487 -10.463 0.821 1.00 0.00 H new ATOM 0 HE2 LYS A 41 2.369 -9.136 1.050 1.00 0.00 H new ATOM 0 HE3 LYS A 41 1.728 -9.929 -0.376 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.954 -10.982 1.635 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 1.928 -12.057 0.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 2.548 -11.288 2.133 1.00 0.00 H new ATOM 612 N GLN A 42 5.376 -9.869 -4.640 1.00 0.00 N ATOM 613 CA GLN A 42 6.420 -10.733 -5.166 1.00 0.00 C ATOM 614 C GLN A 42 7.590 -9.973 -5.820 1.00 0.00 C ATOM 615 O GLN A 42 8.701 -10.507 -5.849 1.00 0.00 O ATOM 616 CB GLN A 42 5.765 -11.759 -6.104 1.00 0.00 C ATOM 617 CG GLN A 42 6.684 -12.864 -6.649 1.00 0.00 C ATOM 618 CD GLN A 42 7.324 -13.702 -5.549 1.00 0.00 C ATOM 619 OE1 GLN A 42 6.852 -14.788 -5.219 1.00 0.00 O ATOM 620 NE2 GLN A 42 8.396 -13.205 -4.961 1.00 0.00 N ATOM 0 H GLN A 42 4.455 -10.031 -5.048 1.00 0.00 H new ATOM 0 HA GLN A 42 6.896 -11.252 -4.334 1.00 0.00 H new ATOM 0 HB2 GLN A 42 4.939 -12.232 -5.572 1.00 0.00 H new ATOM 0 HB3 GLN A 42 5.334 -11.224 -6.950 1.00 0.00 H new ATOM 0 HG2 GLN A 42 6.109 -13.516 -7.307 1.00 0.00 H new ATOM 0 HG3 GLN A 42 7.468 -12.411 -7.256 1.00 0.00 H new ATOM 0 HE21 GLN A 42 8.766 -12.301 -5.255 1.00 0.00 H new ATOM 0 HE22 GLN A 42 8.854 -13.725 -4.212 1.00 0.00 H new ATOM 629 N ASP A 43 7.401 -8.732 -6.283 1.00 0.00 N ATOM 630 CA ASP A 43 8.456 -7.938 -6.930 1.00 0.00 C ATOM 631 C ASP A 43 8.808 -6.652 -6.189 1.00 0.00 C ATOM 632 O ASP A 43 9.751 -5.967 -6.592 1.00 0.00 O ATOM 633 CB ASP A 43 8.097 -7.663 -8.401 1.00 0.00 C ATOM 634 CG ASP A 43 8.479 -8.815 -9.333 1.00 0.00 C ATOM 635 OD1 ASP A 43 9.517 -9.486 -9.109 1.00 0.00 O ATOM 636 OD2 ASP A 43 7.737 -9.043 -10.319 1.00 0.00 O ATOM 0 H ASP A 43 6.507 -8.246 -6.220 1.00 0.00 H new ATOM 0 HA ASP A 43 9.361 -8.544 -6.892 1.00 0.00 H new ATOM 0 HB2 ASP A 43 7.026 -7.479 -8.480 1.00 0.00 H new ATOM 0 HB3 ASP A 43 8.602 -6.754 -8.729 1.00 0.00 H new ATOM 641 N ASN A 44 8.114 -6.339 -5.091 1.00 0.00 N ATOM 642 CA ASN A 44 8.343 -5.129 -4.299 1.00 0.00 C ATOM 643 C ASN A 44 8.558 -5.419 -2.809 1.00 0.00 C ATOM 644 O ASN A 44 9.001 -4.523 -2.088 1.00 0.00 O ATOM 645 CB ASN A 44 7.196 -4.133 -4.519 1.00 0.00 C ATOM 646 CG ASN A 44 7.103 -3.680 -5.972 1.00 0.00 C ATOM 647 OD1 ASN A 44 7.692 -2.677 -6.369 1.00 0.00 O ATOM 648 ND2 ASN A 44 6.381 -4.425 -6.793 1.00 0.00 N ATOM 0 H ASN A 44 7.367 -6.928 -4.723 1.00 0.00 H new ATOM 0 HA ASN A 44 9.273 -4.682 -4.650 1.00 0.00 H new ATOM 0 HB2 ASN A 44 6.254 -4.594 -4.222 1.00 0.00 H new ATOM 0 HB3 ASN A 44 7.342 -3.264 -3.877 1.00 0.00 H new ATOM 0 HD21 ASN A 44 6.305 -4.171 -7.778 1.00 0.00 H new ATOM 0 HD22 ASN A 44 5.901 -5.253 -6.441 1.00 0.00 H new ATOM 655 N GLY A 45 8.311 -6.648 -2.352 1.00 0.00 N ATOM 656 CA GLY A 45 8.482 -7.086 -0.975 1.00 0.00 C ATOM 657 C GLY A 45 7.206 -6.988 -0.163 1.00 0.00 C ATOM 658 O GLY A 45 6.155 -6.608 -0.682 1.00 0.00 O ATOM 0 H GLY A 45 7.972 -7.393 -2.961 1.00 0.00 H new ATOM 0 HA2 GLY A 45 8.833 -8.118 -0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 45 9.256 -6.483 -0.500 1.00 0.00 H new ATOM 662 N GLU A 46 7.283 -7.391 1.107 1.00 0.00 N ATOM 663 CA GLU A 46 6.127 -7.313 1.984 1.00 0.00 C ATOM 664 C GLU A 46 5.811 -5.840 2.254 1.00 0.00 C ATOM 665 O GLU A 46 6.634 -4.947 2.015 1.00 0.00 O ATOM 666 CB GLU A 46 6.323 -8.126 3.267 1.00 0.00 C ATOM 667 CG GLU A 46 7.298 -7.486 4.256 1.00 0.00 C ATOM 668 CD GLU A 46 7.443 -8.277 5.557 1.00 0.00 C ATOM 669 OE1 GLU A 46 6.736 -9.291 5.768 1.00 0.00 O ATOM 670 OE2 GLU A 46 8.252 -7.842 6.411 1.00 0.00 O ATOM 0 H GLU A 46 8.125 -7.769 1.541 1.00 0.00 H new ATOM 0 HA GLU A 46 5.267 -7.766 1.491 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.357 -8.257 3.755 1.00 0.00 H new ATOM 0 HB3 GLU A 46 6.685 -9.120 3.005 1.00 0.00 H new ATOM 0 HG2 GLU A 46 8.276 -7.394 3.784 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.959 -6.476 4.488 1.00 0.00 H new ATOM 677 N TRP A 47 4.632 -5.587 2.808 1.00 0.00 N ATOM 678 CA TRP A 47 4.156 -4.252 3.115 1.00 0.00 C ATOM 679 C TRP A 47 3.371 -4.234 4.421 1.00 0.00 C ATOM 680 O TRP A 47 2.888 -5.272 4.880 1.00 0.00 O ATOM 681 CB TRP A 47 3.280 -3.791 1.934 1.00 0.00 C ATOM 682 CG TRP A 47 2.315 -4.819 1.399 1.00 0.00 C ATOM 683 CD1 TRP A 47 2.551 -5.628 0.338 1.00 0.00 C ATOM 684 CD2 TRP A 47 1.006 -5.221 1.915 1.00 0.00 C ATOM 685 NE1 TRP A 47 1.481 -6.478 0.149 1.00 0.00 N ATOM 686 CE2 TRP A 47 0.516 -6.300 1.117 1.00 0.00 C ATOM 687 CE3 TRP A 47 0.195 -4.808 2.996 1.00 0.00 C ATOM 688 CZ2 TRP A 47 -0.709 -6.934 1.378 1.00 0.00 C ATOM 689 CZ3 TRP A 47 -1.030 -5.445 3.276 1.00 0.00 C ATOM 690 CH2 TRP A 47 -1.479 -6.509 2.473 1.00 0.00 C ATOM 0 H TRP A 47 3.970 -6.321 3.060 1.00 0.00 H new ATOM 0 HA TRP A 47 4.998 -3.573 3.250 1.00 0.00 H new ATOM 0 HB2 TRP A 47 2.713 -2.914 2.246 1.00 0.00 H new ATOM 0 HB3 TRP A 47 3.934 -3.475 1.121 1.00 0.00 H new ATOM 0 HD1 TRP A 47 3.444 -5.610 -0.269 1.00 0.00 H new ATOM 0 HE1 TRP A 47 1.413 -7.154 -0.612 1.00 0.00 H new ATOM 0 HE3 TRP A 47 0.520 -3.988 3.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 47 -1.055 -7.738 0.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 47 -1.628 -5.114 4.112 1.00 0.00 H new ATOM 0 HH2 TRP A 47 -2.415 -6.999 2.698 1.00 0.00 H new ATOM 701 N THR A 48 3.232 -3.050 5.004 1.00 0.00 N ATOM 702 CA THR A 48 2.502 -2.766 6.235 1.00 0.00 C ATOM 703 C THR A 48 1.525 -1.649 5.869 1.00 0.00 C ATOM 704 O THR A 48 1.838 -0.813 5.014 1.00 0.00 O ATOM 705 CB THR A 48 3.448 -2.395 7.399 1.00 0.00 C ATOM 706 OG1 THR A 48 4.689 -1.866 6.966 1.00 0.00 O ATOM 707 CG2 THR A 48 3.761 -3.609 8.272 1.00 0.00 C ATOM 0 H THR A 48 3.652 -2.210 4.606 1.00 0.00 H new ATOM 0 HA THR A 48 1.969 -3.641 6.607 1.00 0.00 H new ATOM 0 HB THR A 48 2.908 -1.633 7.961 1.00 0.00 H new ATOM 0 HG1 THR A 48 5.242 -1.649 7.745 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.429 -3.313 9.081 1.00 0.00 H new ATOM 0 HG22 THR A 48 2.836 -4.004 8.691 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.242 -4.378 7.667 1.00 0.00 H new ATOM 715 N VAL A 49 0.351 -1.616 6.502 1.00 0.00 N ATOM 716 CA VAL A 49 -0.679 -0.624 6.226 1.00 0.00 C ATOM 717 C VAL A 49 -1.042 0.178 7.475 1.00 0.00 C ATOM 718 O VAL A 49 -1.027 -0.338 8.598 1.00 0.00 O ATOM 719 CB VAL A 49 -1.878 -1.329 5.551 1.00 0.00 C ATOM 720 CG1 VAL A 49 -2.520 -2.412 6.433 1.00 0.00 C ATOM 721 CG2 VAL A 49 -2.953 -0.332 5.096 1.00 0.00 C ATOM 0 H VAL A 49 0.090 -2.285 7.226 1.00 0.00 H new ATOM 0 HA VAL A 49 -0.305 0.125 5.528 1.00 0.00 H new ATOM 0 HB VAL A 49 -1.458 -1.821 4.674 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.355 -2.867 5.900 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -1.779 -3.176 6.668 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -2.882 -1.961 7.357 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.776 -0.872 4.628 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -3.326 0.220 5.959 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -2.522 0.366 4.378 1.00 0.00 H new ATOM 731 N ASP A 50 -1.378 1.448 7.275 1.00 0.00 N ATOM 732 CA ASP A 50 -1.784 2.393 8.306 1.00 0.00 C ATOM 733 C ASP A 50 -3.231 2.751 7.995 1.00 0.00 C ATOM 734 O ASP A 50 -3.522 3.131 6.854 1.00 0.00 O ATOM 735 CB ASP A 50 -0.922 3.657 8.260 1.00 0.00 C ATOM 736 CG ASP A 50 -1.006 4.456 9.553 1.00 0.00 C ATOM 737 OD1 ASP A 50 -2.129 4.781 9.998 1.00 0.00 O ATOM 738 OD2 ASP A 50 0.056 4.833 10.090 1.00 0.00 O ATOM 0 H ASP A 50 -1.374 1.865 6.344 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.670 1.959 9.299 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.116 3.381 8.072 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.241 4.283 7.427 1.00 0.00 H new ATOM 743 N VAL A 51 -4.138 2.574 8.954 1.00 0.00 N ATOM 744 CA VAL A 51 -5.547 2.888 8.782 1.00 0.00 C ATOM 745 C VAL A 51 -5.676 4.387 9.043 1.00 0.00 C ATOM 746 O VAL A 51 -5.480 4.857 10.172 1.00 0.00 O ATOM 747 CB VAL A 51 -6.431 2.031 9.716 1.00 0.00 C ATOM 748 CG1 VAL A 51 -7.922 2.318 9.474 1.00 0.00 C ATOM 749 CG2 VAL A 51 -6.187 0.529 9.494 1.00 0.00 C ATOM 0 H VAL A 51 -3.910 2.206 9.877 1.00 0.00 H new ATOM 0 HA VAL A 51 -5.898 2.651 7.778 1.00 0.00 H new ATOM 0 HB VAL A 51 -6.161 2.297 10.738 1.00 0.00 H new ATOM 0 HG11 VAL A 51 -8.524 1.703 10.143 1.00 0.00 H new ATOM 0 HG12 VAL A 51 -8.126 3.371 9.667 1.00 0.00 H new ATOM 0 HG13 VAL A 51 -8.174 2.084 8.440 1.00 0.00 H new ATOM 0 HG21 VAL A 51 -6.824 -0.046 10.166 1.00 0.00 H new ATOM 0 HG22 VAL A 51 -6.422 0.271 8.461 1.00 0.00 H new ATOM 0 HG23 VAL A 51 -5.142 0.296 9.697 1.00 0.00 H new ATOM 759 N ALA A 52 -5.944 5.160 7.995 1.00 0.00 N ATOM 760 CA ALA A 52 -6.107 6.599 8.051 1.00 0.00 C ATOM 761 C ALA A 52 -7.521 6.952 7.609 1.00 0.00 C ATOM 762 O ALA A 52 -8.226 6.154 6.994 1.00 0.00 O ATOM 763 CB ALA A 52 -5.044 7.263 7.166 1.00 0.00 C ATOM 0 H ALA A 52 -6.056 4.784 7.054 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.969 6.968 9.067 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -5.163 8.346 7.205 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -4.051 6.994 7.526 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -5.162 6.922 6.138 1.00 0.00 H new ATOM 769 N ASP A 53 -7.941 8.163 7.946 1.00 0.00 N ATOM 770 CA ASP A 53 -9.239 8.742 7.628 1.00 0.00 C ATOM 771 C ASP A 53 -10.392 7.769 7.887 1.00 0.00 C ATOM 772 O ASP A 53 -11.255 7.589 7.031 1.00 0.00 O ATOM 773 CB ASP A 53 -9.235 9.277 6.183 1.00 0.00 C ATOM 774 CG ASP A 53 -8.480 10.590 6.039 1.00 0.00 C ATOM 775 OD1 ASP A 53 -7.388 10.741 6.629 1.00 0.00 O ATOM 776 OD2 ASP A 53 -9.031 11.506 5.384 1.00 0.00 O ATOM 0 H ASP A 53 -7.352 8.804 8.478 1.00 0.00 H new ATOM 0 HA ASP A 53 -9.411 9.582 8.301 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -8.786 8.532 5.526 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -10.263 9.417 5.850 1.00 0.00 H new ATOM 781 N GLN A 54 -10.425 7.122 9.058 1.00 0.00 N ATOM 782 CA GLN A 54 -11.478 6.165 9.429 1.00 0.00 C ATOM 783 C GLN A 54 -11.589 5.002 8.419 1.00 0.00 C ATOM 784 O GLN A 54 -12.648 4.383 8.298 1.00 0.00 O ATOM 785 CB GLN A 54 -12.825 6.903 9.617 1.00 0.00 C ATOM 786 CG GLN A 54 -12.744 8.095 10.582 1.00 0.00 C ATOM 787 CD GLN A 54 -14.013 8.938 10.533 1.00 0.00 C ATOM 788 OE1 GLN A 54 -15.047 8.585 11.094 1.00 0.00 O ATOM 789 NE2 GLN A 54 -13.995 10.069 9.846 1.00 0.00 N ATOM 0 H GLN A 54 -9.717 7.248 9.781 1.00 0.00 H new ATOM 0 HA GLN A 54 -11.204 5.711 10.381 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -13.175 7.255 8.647 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -13.568 6.197 9.987 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -12.585 7.733 11.598 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -11.884 8.714 10.326 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -13.139 10.368 9.378 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -14.837 10.642 9.785 1.00 0.00 H new ATOM 798 N GLY A 55 -10.513 4.707 7.689 1.00 0.00 N ATOM 799 CA GLY A 55 -10.403 3.668 6.678 1.00 0.00 C ATOM 800 C GLY A 55 -10.549 4.220 5.262 1.00 0.00 C ATOM 801 O GLY A 55 -10.310 3.490 4.307 1.00 0.00 O ATOM 0 H GLY A 55 -9.641 5.224 7.799 1.00 0.00 H new ATOM 0 HA2 GLY A 55 -9.438 3.171 6.774 1.00 0.00 H new ATOM 0 HA3 GLY A 55 -11.169 2.912 6.852 1.00 0.00 H new ATOM 805 N TYR A 56 -10.932 5.490 5.069 1.00 0.00 N ATOM 806 CA TYR A 56 -11.055 6.036 3.718 1.00 0.00 C ATOM 807 C TYR A 56 -9.675 6.277 3.094 1.00 0.00 C ATOM 808 O TYR A 56 -9.595 6.692 1.936 1.00 0.00 O ATOM 809 CB TYR A 56 -11.863 7.343 3.684 1.00 0.00 C ATOM 810 CG TYR A 56 -13.230 7.324 4.340 1.00 0.00 C ATOM 811 CD1 TYR A 56 -14.176 6.332 4.015 1.00 0.00 C ATOM 812 CD2 TYR A 56 -13.570 8.340 5.253 1.00 0.00 C ATOM 813 CE1 TYR A 56 -15.444 6.342 4.623 1.00 0.00 C ATOM 814 CE2 TYR A 56 -14.824 8.346 5.880 1.00 0.00 C ATOM 815 CZ TYR A 56 -15.764 7.343 5.568 1.00 0.00 C ATOM 816 OH TYR A 56 -16.956 7.314 6.213 1.00 0.00 O ATOM 0 H TYR A 56 -11.157 6.145 5.818 1.00 0.00 H new ATOM 0 HA TYR A 56 -11.595 5.289 3.135 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -11.268 8.121 4.162 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -11.991 7.635 2.642 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -13.927 5.563 3.298 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -12.858 9.122 5.473 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -16.172 5.586 4.368 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -15.068 9.115 6.598 1.00 0.00 H new ATOM 0 HH TYR A 56 -17.013 8.074 6.829 1.00 0.00 H new ATOM 826 N THR A 57 -8.581 6.123 3.840 1.00 0.00 N ATOM 827 CA THR A 57 -7.220 6.297 3.365 1.00 0.00 C ATOM 828 C THR A 57 -6.402 5.161 3.980 1.00 0.00 C ATOM 829 O THR A 57 -6.529 4.873 5.168 1.00 0.00 O ATOM 830 CB THR A 57 -6.718 7.704 3.720 1.00 0.00 C ATOM 831 OG1 THR A 57 -7.499 8.667 3.038 1.00 0.00 O ATOM 832 CG2 THR A 57 -5.280 7.922 3.266 1.00 0.00 C ATOM 0 H THR A 57 -8.626 5.865 4.826 1.00 0.00 H new ATOM 0 HA THR A 57 -7.135 6.237 2.280 1.00 0.00 H new ATOM 0 HB THR A 57 -6.788 7.803 4.803 1.00 0.00 H new ATOM 0 HG1 THR A 57 -7.181 9.566 3.265 1.00 0.00 H new ATOM 0 HG21 THR A 57 -4.962 8.929 3.536 1.00 0.00 H new ATOM 0 HG22 THR A 57 -4.631 7.194 3.752 1.00 0.00 H new ATOM 0 HG23 THR A 57 -5.217 7.799 2.185 1.00 0.00 H new ATOM 840 N LEU A 58 -5.591 4.481 3.176 1.00 0.00 N ATOM 841 CA LEU A 58 -4.755 3.373 3.616 1.00 0.00 C ATOM 842 C LEU A 58 -3.341 3.688 3.191 1.00 0.00 C ATOM 843 O LEU A 58 -3.124 3.951 2.011 1.00 0.00 O ATOM 844 CB LEU A 58 -5.258 2.048 3.012 1.00 0.00 C ATOM 845 CG LEU A 58 -6.627 1.608 3.564 1.00 0.00 C ATOM 846 CD1 LEU A 58 -7.097 0.329 2.868 1.00 0.00 C ATOM 847 CD2 LEU A 58 -6.537 1.368 5.071 1.00 0.00 C ATOM 0 H LEU A 58 -5.496 4.690 2.182 1.00 0.00 H new ATOM 0 HA LEU A 58 -4.795 3.251 4.698 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -5.327 2.153 1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -4.526 1.265 3.210 1.00 0.00 H new ATOM 0 HG LEU A 58 -7.347 2.403 3.370 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -8.066 0.031 3.269 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -7.188 0.510 1.797 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -6.372 -0.467 3.041 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -7.511 1.058 5.449 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -5.804 0.587 5.272 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -6.232 2.289 5.568 1.00 0.00 H new ATOM 859 N ASN A 59 -2.383 3.719 4.121 1.00 0.00 N ATOM 860 CA ASN A 59 -0.997 4.013 3.759 1.00 0.00 C ATOM 861 C ASN A 59 -0.221 2.715 3.730 1.00 0.00 C ATOM 862 O ASN A 59 0.212 2.247 4.784 1.00 0.00 O ATOM 863 CB ASN A 59 -0.331 5.065 4.656 1.00 0.00 C ATOM 864 CG ASN A 59 -1.014 6.407 4.527 1.00 0.00 C ATOM 865 OD1 ASN A 59 -0.981 6.992 3.452 1.00 0.00 O ATOM 866 ND2 ASN A 59 -1.660 6.897 5.570 1.00 0.00 N ATOM 0 H ASN A 59 -2.539 3.547 5.114 1.00 0.00 H new ATOM 0 HA ASN A 59 -0.996 4.468 2.769 1.00 0.00 H new ATOM 0 HB2 ASN A 59 -0.365 4.735 5.694 1.00 0.00 H new ATOM 0 HB3 ASN A 59 0.721 5.162 4.387 1.00 0.00 H new ATOM 0 HD21 ASN A 59 -2.151 7.788 5.493 1.00 0.00 H new ATOM 0 HD22 ASN A 59 -1.668 6.384 6.452 1.00 0.00 H new ATOM 873 N ILE A 60 -0.105 2.107 2.552 1.00 0.00 N ATOM 874 CA ILE A 60 0.593 0.851 2.331 1.00 0.00 C ATOM 875 C ILE A 60 2.042 1.181 1.962 1.00 0.00 C ATOM 876 O ILE A 60 2.294 1.772 0.909 1.00 0.00 O ATOM 877 CB ILE A 60 -0.115 0.030 1.225 1.00 0.00 C ATOM 878 CG1 ILE A 60 -1.634 -0.120 1.487 1.00 0.00 C ATOM 879 CG2 ILE A 60 0.554 -1.349 1.089 1.00 0.00 C ATOM 880 CD1 ILE A 60 -2.387 -0.929 0.424 1.00 0.00 C ATOM 0 H ILE A 60 -0.510 2.491 1.698 1.00 0.00 H new ATOM 0 HA ILE A 60 0.583 0.236 3.231 1.00 0.00 H new ATOM 0 HB ILE A 60 -0.010 0.576 0.287 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -1.777 -0.597 2.457 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -2.078 0.873 1.551 1.00 0.00 H new ATOM 0 HG21 ILE A 60 0.052 -1.922 0.310 1.00 0.00 H new ATOM 0 HG22 ILE A 60 1.604 -1.220 0.825 1.00 0.00 H new ATOM 0 HG23 ILE A 60 0.481 -1.884 2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -3.443 -0.983 0.688 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -2.280 -0.444 -0.546 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -1.974 -1.936 0.373 1.00 0.00 H new ATOM 892 N GLN A 61 2.994 0.836 2.829 1.00 0.00 N ATOM 893 CA GLN A 61 4.412 1.077 2.590 1.00 0.00 C ATOM 894 C GLN A 61 5.126 -0.269 2.576 1.00 0.00 C ATOM 895 O GLN A 61 4.846 -1.142 3.403 1.00 0.00 O ATOM 896 CB GLN A 61 4.980 2.090 3.585 1.00 0.00 C ATOM 897 CG GLN A 61 6.458 2.394 3.289 1.00 0.00 C ATOM 898 CD GLN A 61 6.951 3.676 3.949 1.00 0.00 C ATOM 899 OE1 GLN A 61 6.334 4.226 4.856 1.00 0.00 O ATOM 900 NE2 GLN A 61 8.066 4.197 3.475 1.00 0.00 N ATOM 0 H GLN A 61 2.800 0.380 3.720 1.00 0.00 H new ATOM 0 HA GLN A 61 4.572 1.543 1.618 1.00 0.00 H new ATOM 0 HB2 GLN A 61 4.400 3.012 3.540 1.00 0.00 H new ATOM 0 HB3 GLN A 61 4.882 1.702 4.599 1.00 0.00 H new ATOM 0 HG2 GLN A 61 7.069 1.559 3.631 1.00 0.00 H new ATOM 0 HG3 GLN A 61 6.597 2.471 2.211 1.00 0.00 H new ATOM 0 HE21 GLN A 61 8.568 3.728 2.721 1.00 0.00 H new ATOM 0 HE22 GLN A 61 8.427 5.069 3.863 1.00 0.00 H new ATOM 909 N PHE A 62 6.015 -0.439 1.601 1.00 0.00 N ATOM 910 CA PHE A 62 6.784 -1.653 1.386 1.00 0.00 C ATOM 911 C PHE A 62 8.074 -1.665 2.200 1.00 0.00 C ATOM 912 O PHE A 62 8.710 -0.628 2.405 1.00 0.00 O ATOM 913 CB PHE A 62 7.080 -1.792 -0.112 1.00 0.00 C ATOM 914 CG PHE A 62 5.868 -2.205 -0.932 1.00 0.00 C ATOM 915 CD1 PHE A 62 4.847 -1.291 -1.259 1.00 0.00 C ATOM 916 CD2 PHE A 62 5.741 -3.545 -1.334 1.00 0.00 C ATOM 917 CE1 PHE A 62 3.711 -1.719 -1.968 1.00 0.00 C ATOM 918 CE2 PHE A 62 4.611 -3.974 -2.050 1.00 0.00 C ATOM 919 CZ PHE A 62 3.589 -3.063 -2.360 1.00 0.00 C ATOM 0 H PHE A 62 6.224 0.290 0.919 1.00 0.00 H new ATOM 0 HA PHE A 62 6.195 -2.504 1.727 1.00 0.00 H new ATOM 0 HB2 PHE A 62 7.458 -0.842 -0.490 1.00 0.00 H new ATOM 0 HB3 PHE A 62 7.872 -2.528 -0.251 1.00 0.00 H new ATOM 0 HD1 PHE A 62 4.937 -0.256 -0.963 1.00 0.00 H new ATOM 0 HD2 PHE A 62 6.520 -4.252 -1.090 1.00 0.00 H new ATOM 0 HE1 PHE A 62 2.930 -1.014 -2.212 1.00 0.00 H new ATOM 0 HE2 PHE A 62 4.529 -5.005 -2.362 1.00 0.00 H new ATOM 0 HZ PHE A 62 2.713 -3.394 -2.898 1.00 0.00 H new ATOM 929 N ALA A 63 8.483 -2.865 2.609 1.00 0.00 N ATOM 930 CA ALA A 63 9.686 -3.133 3.389 1.00 0.00 C ATOM 931 C ALA A 63 10.832 -3.693 2.529 1.00 0.00 C ATOM 932 O ALA A 63 11.964 -3.781 3.009 1.00 0.00 O ATOM 933 CB ALA A 63 9.320 -4.140 4.489 1.00 0.00 C ATOM 0 H ALA A 63 7.960 -3.714 2.395 1.00 0.00 H new ATOM 0 HA ALA A 63 10.043 -2.194 3.813 1.00 0.00 H new ATOM 0 HB1 ALA A 63 10.203 -4.360 5.090 1.00 0.00 H new ATOM 0 HB2 ALA A 63 8.544 -3.717 5.126 1.00 0.00 H new ATOM 0 HB3 ALA A 63 8.953 -5.060 4.033 1.00 0.00 H new ATOM 939 N GLY A 64 10.559 -4.012 1.258 1.00 0.00 N ATOM 940 CA GLY A 64 11.510 -4.581 0.308 1.00 0.00 C ATOM 941 C GLY A 64 11.498 -6.105 0.456 1.00 0.00 C ATOM 942 O GLY A 64 10.989 -6.636 1.449 1.00 0.00 O ATOM 0 H GLY A 64 9.633 -3.874 0.852 1.00 0.00 H new ATOM 0 HA2 GLY A 64 11.243 -4.298 -0.710 1.00 0.00 H new ATOM 0 HA3 GLY A 64 12.510 -4.191 0.495 1.00 0.00 H new