USER MOD reduce.3.24.130724 H: found=0, std=0, add=320, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 317 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 29 GLN : amide:sc= -0.0264 X(o=-0.028,f=-0.064) USER MOD Set 1.2: A 33 ASN : amide:sc=-0.00211 X(o=-0.028,f=-0.064) USER MOD Single : A 1 SER N :NH3+ -147:sc= 0.0461 (180deg=0) USER MOD Single : A 1 SER OG : rot 28:sc= 0.125 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc= -0.0196 X(o=-0.02,f=0) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 HIS : no HD1:sc=-0.00283 X(o=-0.0028,f=-0.0017) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -1.41 X(o=-1.4,f=-1.4) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 166:sc= 0 (180deg=-0.338) USER MOD Single : A 26 LYS NZ :NH3+ -167:sc= -0.0527 (180deg=-0.283) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -0.0516 (180deg=-0.259) USER MOD Single : A 32 HIS : no HD1:sc= -0.651 X(o=-0.65,f=-0.46) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -19.172 9.833 7.204 1.00 0.00 N ATOM 2 CA SER A 1 -20.613 9.691 6.809 1.00 0.00 C ATOM 3 C SER A 1 -20.723 8.900 5.495 1.00 0.00 C ATOM 4 O SER A 1 -20.056 9.216 4.524 1.00 0.00 O ATOM 5 CB SER A 1 -21.258 11.080 6.634 1.00 0.00 C ATOM 6 OG SER A 1 -20.442 11.894 5.795 1.00 0.00 O ATOM 0 H1 SER A 1 -19.095 9.832 8.241 1.00 0.00 H new ATOM 0 H2 SER A 1 -18.626 9.038 6.815 1.00 0.00 H new ATOM 0 H3 SER A 1 -18.796 10.727 6.830 1.00 0.00 H new ATOM 0 HA SER A 1 -21.139 9.153 7.597 1.00 0.00 H new ATOM 0 HB2 SER A 1 -22.252 10.976 6.199 1.00 0.00 H new ATOM 0 HB3 SER A 1 -21.384 11.557 7.606 1.00 0.00 H new ATOM 0 HG SER A 1 -19.933 11.324 5.182 1.00 0.00 H new ATOM 14 N VAL A 2 -21.575 7.876 5.478 1.00 0.00 N ATOM 15 CA VAL A 2 -21.796 7.007 4.254 1.00 0.00 C ATOM 16 C VAL A 2 -20.561 6.112 3.991 1.00 0.00 C ATOM 17 O VAL A 2 -19.428 6.569 4.015 1.00 0.00 O ATOM 18 CB VAL A 2 -22.109 7.861 2.997 1.00 0.00 C ATOM 19 CG1 VAL A 2 -22.643 6.956 1.882 1.00 0.00 C ATOM 20 CG2 VAL A 2 -23.172 8.924 3.324 1.00 0.00 C ATOM 0 H VAL A 2 -22.138 7.603 6.283 1.00 0.00 H new ATOM 0 HA VAL A 2 -22.659 6.373 4.456 1.00 0.00 H new ATOM 0 HB VAL A 2 -21.192 8.354 2.674 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -22.863 7.557 0.999 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -21.893 6.205 1.632 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -23.554 6.461 2.220 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -23.381 9.515 2.433 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -24.087 8.433 3.657 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -22.802 9.577 4.114 1.00 0.00 H new ATOM 30 N SER A 3 -20.791 4.835 3.740 1.00 0.00 N ATOM 31 CA SER A 3 -19.665 3.879 3.469 1.00 0.00 C ATOM 32 C SER A 3 -19.988 3.041 2.221 1.00 0.00 C ATOM 33 O SER A 3 -21.028 2.404 2.142 1.00 0.00 O ATOM 34 CB SER A 3 -19.470 2.957 4.678 1.00 0.00 C ATOM 35 OG SER A 3 -18.111 2.535 4.729 1.00 0.00 O ATOM 0 H SER A 3 -21.720 4.415 3.712 1.00 0.00 H new ATOM 0 HA SER A 3 -18.747 4.441 3.295 1.00 0.00 H new ATOM 0 HB2 SER A 3 -19.736 3.480 5.596 1.00 0.00 H new ATOM 0 HB3 SER A 3 -20.129 2.092 4.602 1.00 0.00 H new ATOM 0 HG SER A 3 -17.980 1.946 5.501 1.00 0.00 H new ATOM 41 N GLU A 4 -19.101 3.056 1.245 1.00 0.00 N ATOM 42 CA GLU A 4 -19.322 2.282 -0.030 1.00 0.00 C ATOM 43 C GLU A 4 -17.958 1.851 -0.637 1.00 0.00 C ATOM 44 O GLU A 4 -17.773 1.873 -1.847 1.00 0.00 O ATOM 45 CB GLU A 4 -20.109 3.174 -1.022 1.00 0.00 C ATOM 46 CG GLU A 4 -19.336 4.478 -1.337 1.00 0.00 C ATOM 47 CD GLU A 4 -19.808 5.619 -0.421 1.00 0.00 C ATOM 48 OE1 GLU A 4 -20.845 6.192 -0.707 1.00 0.00 O ATOM 49 OE2 GLU A 4 -19.114 5.909 0.542 1.00 0.00 O ATOM 0 H GLU A 4 -18.224 3.577 1.278 1.00 0.00 H new ATOM 0 HA GLU A 4 -19.896 1.379 0.176 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -20.290 2.624 -1.945 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -21.084 3.419 -0.600 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -18.267 4.315 -1.203 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -19.488 4.755 -2.380 1.00 0.00 H new ATOM 56 N ILE A 5 -16.992 1.495 0.212 1.00 0.00 N ATOM 57 CA ILE A 5 -15.603 1.097 -0.258 1.00 0.00 C ATOM 58 C ILE A 5 -14.915 2.343 -0.891 1.00 0.00 C ATOM 59 O ILE A 5 -14.039 2.234 -1.733 1.00 0.00 O ATOM 60 CB ILE A 5 -15.671 -0.080 -1.273 1.00 0.00 C ATOM 61 CG1 ILE A 5 -16.606 -1.195 -0.752 1.00 0.00 C ATOM 62 CG2 ILE A 5 -14.270 -0.678 -1.481 1.00 0.00 C ATOM 63 CD1 ILE A 5 -17.662 -1.526 -1.811 1.00 0.00 C ATOM 0 H ILE A 5 -17.113 1.464 1.224 1.00 0.00 H new ATOM 0 HA ILE A 5 -15.017 0.750 0.593 1.00 0.00 H new ATOM 0 HB ILE A 5 -16.057 0.310 -2.215 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -16.026 -2.086 -0.513 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -17.091 -0.874 0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -14.328 -1.501 -2.193 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -13.600 0.090 -1.868 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -13.887 -1.047 -0.530 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -18.318 -2.313 -1.438 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -18.251 -0.635 -2.028 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -17.170 -1.866 -2.722 1.00 0.00 H new ATOM 75 N GLN A 6 -15.319 3.531 -0.463 1.00 0.00 N ATOM 76 CA GLN A 6 -14.741 4.806 -0.984 1.00 0.00 C ATOM 77 C GLN A 6 -13.362 5.029 -0.341 1.00 0.00 C ATOM 78 O GLN A 6 -12.363 5.139 -1.035 1.00 0.00 O ATOM 79 CB GLN A 6 -15.706 5.941 -0.613 1.00 0.00 C ATOM 80 CG GLN A 6 -15.578 7.098 -1.609 1.00 0.00 C ATOM 81 CD GLN A 6 -16.763 8.055 -1.434 1.00 0.00 C ATOM 82 OE1 GLN A 6 -16.626 9.102 -0.836 1.00 0.00 O ATOM 83 NE2 GLN A 6 -17.930 7.742 -1.933 1.00 0.00 N ATOM 0 H GLN A 6 -16.044 3.660 0.243 1.00 0.00 H new ATOM 0 HA GLN A 6 -14.614 4.773 -2.066 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -16.730 5.569 -0.608 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -15.491 6.295 0.395 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -14.640 7.630 -1.447 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -15.555 6.714 -2.629 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -18.050 6.863 -2.436 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -18.720 8.377 -1.819 1.00 0.00 H new ATOM 92 N LEU A 7 -13.305 5.054 0.983 1.00 0.00 N ATOM 93 CA LEU A 7 -11.998 5.225 1.704 1.00 0.00 C ATOM 94 C LEU A 7 -11.179 3.923 1.589 1.00 0.00 C ATOM 95 O LEU A 7 -9.973 3.976 1.471 1.00 0.00 O ATOM 96 CB LEU A 7 -12.253 5.544 3.187 1.00 0.00 C ATOM 97 CG LEU A 7 -12.551 7.043 3.358 1.00 0.00 C ATOM 98 CD1 LEU A 7 -14.062 7.293 3.267 1.00 0.00 C ATOM 99 CD2 LEU A 7 -12.044 7.511 4.727 1.00 0.00 C ATOM 0 H LEU A 7 -14.117 4.962 1.593 1.00 0.00 H new ATOM 0 HA LEU A 7 -11.444 6.049 1.254 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -13.092 4.954 3.556 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.383 5.267 3.782 1.00 0.00 H new ATOM 0 HG LEU A 7 -12.047 7.598 2.567 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -14.263 8.357 3.389 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.427 6.964 2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -14.571 6.735 4.053 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.255 8.573 4.849 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -12.547 6.948 5.513 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.969 7.344 4.793 1.00 0.00 H new ATOM 111 N MET A 8 -11.839 2.763 1.602 1.00 0.00 N ATOM 112 CA MET A 8 -11.121 1.438 1.471 1.00 0.00 C ATOM 113 C MET A 8 -10.344 1.384 0.139 1.00 0.00 C ATOM 114 O MET A 8 -9.217 0.919 0.106 1.00 0.00 O ATOM 115 CB MET A 8 -12.141 0.289 1.508 1.00 0.00 C ATOM 116 CG MET A 8 -12.657 0.095 2.937 1.00 0.00 C ATOM 117 SD MET A 8 -14.013 -1.105 2.929 1.00 0.00 S ATOM 118 CE MET A 8 -13.063 -2.537 3.498 1.00 0.00 C ATOM 0 H MET A 8 -12.851 2.685 1.699 1.00 0.00 H new ATOM 0 HA MET A 8 -10.421 1.335 2.300 1.00 0.00 H new ATOM 0 HB2 MET A 8 -12.973 0.508 0.838 1.00 0.00 H new ATOM 0 HB3 MET A 8 -11.678 -0.631 1.151 1.00 0.00 H new ATOM 0 HG2 MET A 8 -11.851 -0.255 3.582 1.00 0.00 H new ATOM 0 HG3 MET A 8 -13.001 1.046 3.344 1.00 0.00 H new ATOM 0 HE1 MET A 8 -13.719 -3.405 3.565 1.00 0.00 H new ATOM 0 HE2 MET A 8 -12.259 -2.744 2.792 1.00 0.00 H new ATOM 0 HE3 MET A 8 -12.639 -2.326 4.480 1.00 0.00 H new ATOM 128 N HIS A 9 -10.936 1.880 -0.948 1.00 0.00 N ATOM 129 CA HIS A 9 -10.239 1.894 -2.288 1.00 0.00 C ATOM 130 C HIS A 9 -8.919 2.696 -2.193 1.00 0.00 C ATOM 131 O HIS A 9 -7.937 2.342 -2.823 1.00 0.00 O ATOM 132 CB HIS A 9 -11.161 2.541 -3.338 1.00 0.00 C ATOM 133 CG HIS A 9 -10.683 2.203 -4.727 1.00 0.00 C ATOM 134 ND1 HIS A 9 -11.301 1.238 -5.506 1.00 0.00 N ATOM 135 CD2 HIS A 9 -9.652 2.694 -5.490 1.00 0.00 C ATOM 136 CE1 HIS A 9 -10.643 1.180 -6.679 1.00 0.00 C ATOM 137 NE2 HIS A 9 -9.629 2.047 -6.720 1.00 0.00 N ATOM 0 H HIS A 9 -11.876 2.276 -0.956 1.00 0.00 H new ATOM 0 HA HIS A 9 -10.011 0.870 -2.582 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -12.184 2.189 -3.201 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -11.175 3.623 -3.203 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -8.963 3.466 -5.181 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -10.904 0.514 -7.488 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -8.977 2.202 -7.489 1.00 0.00 H new ATOM 145 N ASN A 10 -8.899 3.763 -1.405 1.00 0.00 N ATOM 146 CA ASN A 10 -7.660 4.591 -1.241 1.00 0.00 C ATOM 147 C ASN A 10 -7.223 4.559 0.245 1.00 0.00 C ATOM 148 O ASN A 10 -6.953 5.586 0.853 1.00 0.00 O ATOM 149 CB ASN A 10 -7.962 6.031 -1.697 1.00 0.00 C ATOM 150 CG ASN A 10 -8.032 6.084 -3.229 1.00 0.00 C ATOM 151 OD1 ASN A 10 -7.068 6.434 -3.878 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.138 5.749 -3.840 1.00 0.00 N ATOM 0 H ASN A 10 -9.701 4.091 -0.867 1.00 0.00 H new ATOM 0 HA ASN A 10 -6.847 4.194 -1.849 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -8.906 6.368 -1.268 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -7.188 6.707 -1.335 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -9.188 5.782 -4.858 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -9.951 5.454 -3.299 1.00 0.00 H new ATOM 159 N LEU A 11 -7.148 3.369 0.827 1.00 0.00 N ATOM 160 CA LEU A 11 -6.730 3.224 2.260 1.00 0.00 C ATOM 161 C LEU A 11 -5.395 2.466 2.332 1.00 0.00 C ATOM 162 O LEU A 11 -5.289 1.340 1.872 1.00 0.00 O ATOM 163 CB LEU A 11 -7.806 2.444 3.040 1.00 0.00 C ATOM 164 CG LEU A 11 -8.324 3.291 4.211 1.00 0.00 C ATOM 165 CD1 LEU A 11 -9.654 2.719 4.710 1.00 0.00 C ATOM 166 CD2 LEU A 11 -7.303 3.270 5.356 1.00 0.00 C ATOM 0 H LEU A 11 -7.363 2.489 0.358 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.611 4.214 2.701 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.631 2.183 2.376 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.390 1.509 3.413 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.471 4.317 3.873 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.020 3.322 5.541 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -10.384 2.736 3.901 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.506 1.692 5.044 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -7.674 3.872 6.185 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.153 2.244 5.691 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -6.355 3.679 5.006 1.00 0.00 H new ATOM 178 N GLY A 12 -4.382 3.078 2.924 1.00 0.00 N ATOM 179 CA GLY A 12 -3.037 2.412 3.055 1.00 0.00 C ATOM 180 C GLY A 12 -3.100 1.182 3.991 1.00 0.00 C ATOM 181 O GLY A 12 -2.238 0.324 3.904 1.00 0.00 O ATOM 0 H GLY A 12 -4.433 4.015 3.323 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -2.686 2.103 2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.312 3.128 3.442 1.00 0.00 H new ATOM 185 N LYS A 13 -4.111 1.073 4.862 1.00 0.00 N ATOM 186 CA LYS A 13 -4.233 -0.126 5.773 1.00 0.00 C ATOM 187 C LYS A 13 -4.482 -1.363 4.891 1.00 0.00 C ATOM 188 O LYS A 13 -5.571 -1.553 4.371 1.00 0.00 O ATOM 189 CB LYS A 13 -5.403 0.071 6.754 1.00 0.00 C ATOM 190 CG LYS A 13 -5.006 1.078 7.844 1.00 0.00 C ATOM 191 CD LYS A 13 -6.261 1.768 8.403 1.00 0.00 C ATOM 192 CE LYS A 13 -6.814 0.979 9.600 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.938 0.097 9.156 1.00 0.00 N ATOM 0 H LYS A 13 -4.850 1.768 4.972 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.322 -0.254 6.357 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.282 0.429 6.218 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -5.673 -0.882 7.208 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.474 0.567 8.646 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.324 1.822 7.432 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.019 2.785 8.710 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.021 1.842 7.625 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.023 0.377 10.046 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.163 1.667 10.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.306 -0.433 9.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.698 0.680 8.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.592 -0.570 8.437 1.00 0.00 H new ATOM 207 N HIS A 14 -3.435 -2.154 4.663 1.00 0.00 N ATOM 208 CA HIS A 14 -3.504 -3.363 3.751 1.00 0.00 C ATOM 209 C HIS A 14 -3.726 -2.941 2.268 1.00 0.00 C ATOM 210 O HIS A 14 -3.933 -3.788 1.411 1.00 0.00 O ATOM 211 CB HIS A 14 -4.611 -4.340 4.206 1.00 0.00 C ATOM 212 CG HIS A 14 -4.141 -5.115 5.407 1.00 0.00 C ATOM 213 ND1 HIS A 14 -3.579 -6.377 5.299 1.00 0.00 N ATOM 214 CD2 HIS A 14 -4.142 -4.818 6.747 1.00 0.00 C ATOM 215 CE1 HIS A 14 -3.267 -6.789 6.542 1.00 0.00 C ATOM 216 NE2 HIS A 14 -3.589 -5.876 7.462 1.00 0.00 N ATOM 0 H HIS A 14 -2.517 -2.005 5.082 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.545 -3.877 3.817 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -5.519 -3.788 4.450 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.862 -5.024 3.395 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -4.515 -3.902 7.181 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.812 -7.742 6.768 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -3.458 -5.940 8.471 1.00 0.00 H new ATOM 224 N LEU A 15 -3.638 -1.640 1.965 1.00 0.00 N ATOM 225 CA LEU A 15 -3.802 -1.097 0.567 1.00 0.00 C ATOM 226 C LEU A 15 -5.112 -1.606 -0.094 1.00 0.00 C ATOM 227 O LEU A 15 -6.034 -2.028 0.590 1.00 0.00 O ATOM 228 CB LEU A 15 -2.549 -1.459 -0.256 1.00 0.00 C ATOM 229 CG LEU A 15 -1.320 -0.817 0.401 1.00 0.00 C ATOM 230 CD1 LEU A 15 -0.570 -1.851 1.249 1.00 0.00 C ATOM 231 CD2 LEU A 15 -0.377 -0.269 -0.663 1.00 0.00 C ATOM 0 H LEU A 15 -3.453 -0.919 2.662 1.00 0.00 H new ATOM 0 HA LEU A 15 -3.893 -0.012 0.605 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.429 -2.541 -0.303 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.656 -1.105 -1.281 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.661 -0.002 1.039 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.300 -1.382 1.709 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -1.231 -2.232 2.027 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.244 -2.675 0.614 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.490 0.184 -0.182 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.050 -1.081 -1.312 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.896 0.483 -1.257 1.00 0.00 H new ATOM 243 N ASN A 16 -5.212 -1.533 -1.411 1.00 0.00 N ATOM 244 CA ASN A 16 -6.464 -1.982 -2.115 1.00 0.00 C ATOM 245 C ASN A 16 -6.112 -2.585 -3.499 1.00 0.00 C ATOM 246 O ASN A 16 -6.135 -3.793 -3.662 1.00 0.00 O ATOM 247 CB ASN A 16 -7.418 -0.768 -2.238 1.00 0.00 C ATOM 248 CG ASN A 16 -8.542 -1.031 -3.250 1.00 0.00 C ATOM 249 OD1 ASN A 16 -9.412 -1.843 -3.018 1.00 0.00 O ATOM 250 ND2 ASN A 16 -8.559 -0.362 -4.371 1.00 0.00 N ATOM 0 H ASN A 16 -4.478 -1.181 -2.026 1.00 0.00 H new ATOM 0 HA ASN A 16 -6.964 -2.765 -1.545 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -7.851 -0.545 -1.263 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -6.851 0.111 -2.544 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -9.303 -0.523 -5.050 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -7.828 0.322 -4.568 1.00 0.00 H new ATOM 257 N SER A 17 -5.798 -1.757 -4.487 1.00 0.00 N ATOM 258 CA SER A 17 -5.457 -2.272 -5.856 1.00 0.00 C ATOM 259 C SER A 17 -4.206 -1.545 -6.359 1.00 0.00 C ATOM 260 O SER A 17 -3.101 -2.015 -6.147 1.00 0.00 O ATOM 261 CB SER A 17 -6.671 -2.080 -6.792 1.00 0.00 C ATOM 262 OG SER A 17 -6.325 -2.469 -8.118 1.00 0.00 O ATOM 0 H SER A 17 -5.765 -0.742 -4.395 1.00 0.00 H new ATOM 0 HA SER A 17 -5.235 -3.339 -5.830 1.00 0.00 H new ATOM 0 HB2 SER A 17 -7.513 -2.674 -6.437 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.989 -1.038 -6.780 1.00 0.00 H new ATOM 0 HG SER A 17 -7.099 -2.347 -8.707 1.00 0.00 H new ATOM 268 N MET A 18 -4.370 -0.391 -6.972 1.00 0.00 N ATOM 269 CA MET A 18 -3.188 0.418 -7.459 1.00 0.00 C ATOM 270 C MET A 18 -2.313 0.862 -6.269 1.00 0.00 C ATOM 271 O MET A 18 -1.136 1.121 -6.428 1.00 0.00 O ATOM 272 CB MET A 18 -3.669 1.647 -8.248 1.00 0.00 C ATOM 273 CG MET A 18 -2.602 2.054 -9.271 1.00 0.00 C ATOM 274 SD MET A 18 -2.980 3.703 -9.916 1.00 0.00 S ATOM 275 CE MET A 18 -1.281 4.328 -9.962 1.00 0.00 C ATOM 0 H MET A 18 -5.279 0.032 -7.159 1.00 0.00 H new ATOM 0 HA MET A 18 -2.589 -0.210 -8.119 1.00 0.00 H new ATOM 0 HB2 MET A 18 -4.606 1.421 -8.756 1.00 0.00 H new ATOM 0 HB3 MET A 18 -3.867 2.474 -7.566 1.00 0.00 H new ATOM 0 HG2 MET A 18 -1.617 2.051 -8.805 1.00 0.00 H new ATOM 0 HG3 MET A 18 -2.571 1.331 -10.087 1.00 0.00 H new ATOM 0 HE1 MET A 18 -1.245 5.240 -10.558 1.00 0.00 H new ATOM 0 HE2 MET A 18 -0.945 4.544 -8.948 1.00 0.00 H new ATOM 0 HE3 MET A 18 -0.629 3.577 -10.408 1.00 0.00 H new ATOM 285 N GLU A 19 -2.867 0.888 -5.077 1.00 0.00 N ATOM 286 CA GLU A 19 -2.068 1.238 -3.857 1.00 0.00 C ATOM 287 C GLU A 19 -0.983 0.156 -3.691 1.00 0.00 C ATOM 288 O GLU A 19 0.176 0.466 -3.522 1.00 0.00 O ATOM 289 CB GLU A 19 -2.956 1.241 -2.597 1.00 0.00 C ATOM 290 CG GLU A 19 -4.211 2.106 -2.789 1.00 0.00 C ATOM 291 CD GLU A 19 -4.854 2.357 -1.422 1.00 0.00 C ATOM 292 OE1 GLU A 19 -4.479 3.323 -0.779 1.00 0.00 O ATOM 293 OE2 GLU A 19 -5.702 1.572 -1.037 1.00 0.00 O ATOM 0 H GLU A 19 -3.849 0.679 -4.897 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.637 2.232 -3.976 1.00 0.00 H new ATOM 0 HB2 GLU A 19 -3.251 0.219 -2.357 1.00 0.00 H new ATOM 0 HB3 GLU A 19 -2.383 1.615 -1.749 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -3.948 3.052 -3.261 1.00 0.00 H new ATOM 0 HG3 GLU A 19 -4.917 1.605 -3.451 1.00 0.00 H new ATOM 300 N ARG A 20 -1.381 -1.114 -3.768 1.00 0.00 N ATOM 301 CA ARG A 20 -0.423 -2.276 -3.636 1.00 0.00 C ATOM 302 C ARG A 20 0.512 -2.418 -4.862 1.00 0.00 C ATOM 303 O ARG A 20 1.532 -3.077 -4.776 1.00 0.00 O ATOM 304 CB ARG A 20 -1.257 -3.561 -3.431 1.00 0.00 C ATOM 305 CG ARG A 20 -0.483 -4.620 -2.625 1.00 0.00 C ATOM 306 CD ARG A 20 -0.332 -4.180 -1.156 1.00 0.00 C ATOM 307 NE ARG A 20 -1.445 -4.766 -0.343 1.00 0.00 N ATOM 308 CZ ARG A 20 -1.207 -5.727 0.513 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.811 -5.440 1.730 1.00 0.00 N ATOM 310 NH2 ARG A 20 -1.375 -6.974 0.150 1.00 0.00 N ATOM 0 H ARG A 20 -2.351 -1.391 -3.920 1.00 0.00 H new ATOM 0 HA ARG A 20 0.229 -2.099 -2.781 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -2.184 -3.315 -2.912 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -1.535 -3.973 -4.401 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.006 -5.575 -2.672 1.00 0.00 H new ATOM 0 HG3 ARG A 20 0.501 -4.774 -3.067 1.00 0.00 H new ATOM 0 HD2 ARG A 20 0.631 -4.508 -0.764 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.350 -3.092 -1.087 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.395 -4.414 -0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.688 -4.467 2.010 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.626 -6.190 2.396 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.690 -7.192 -0.795 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -1.191 -7.727 0.813 1.00 0.00 H new ATOM 324 N VAL A 21 0.198 -1.791 -5.972 1.00 0.00 N ATOM 325 CA VAL A 21 1.098 -1.874 -7.192 1.00 0.00 C ATOM 326 C VAL A 21 2.163 -0.769 -7.104 1.00 0.00 C ATOM 327 O VAL A 21 3.338 -1.013 -7.333 1.00 0.00 O ATOM 328 CB VAL A 21 0.273 -1.830 -8.517 1.00 0.00 C ATOM 329 CG1 VAL A 21 -1.035 -2.608 -8.335 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.054 -0.394 -8.961 1.00 0.00 C ATOM 0 H VAL A 21 -0.640 -1.223 -6.096 1.00 0.00 H new ATOM 0 HA VAL A 21 1.612 -2.835 -7.207 1.00 0.00 H new ATOM 0 HB VAL A 21 0.888 -2.285 -9.293 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.609 -2.576 -9.261 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.810 -3.644 -8.083 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.617 -2.158 -7.531 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.628 -0.421 -9.887 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.638 0.102 -8.186 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.873 0.156 -9.125 1.00 0.00 H new ATOM 340 N GLU A 22 1.760 0.405 -6.680 1.00 0.00 N ATOM 341 CA GLU A 22 2.730 1.536 -6.448 1.00 0.00 C ATOM 342 C GLU A 22 3.561 1.157 -5.199 1.00 0.00 C ATOM 343 O GLU A 22 4.751 1.415 -5.133 1.00 0.00 O ATOM 344 CB GLU A 22 1.981 2.862 -6.194 1.00 0.00 C ATOM 345 CG GLU A 22 1.023 3.189 -7.358 1.00 0.00 C ATOM 346 CD GLU A 22 1.807 3.515 -8.632 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.211 4.656 -8.784 1.00 0.00 O ATOM 348 OE2 GLU A 22 1.982 2.616 -9.439 1.00 0.00 O ATOM 0 H GLU A 22 0.787 0.636 -6.480 1.00 0.00 H new ATOM 0 HA GLU A 22 3.363 1.682 -7.323 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.418 2.793 -5.263 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.700 3.672 -6.072 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.361 2.342 -7.539 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.391 4.035 -7.088 1.00 0.00 H new ATOM 355 N TRP A 23 2.914 0.487 -4.239 1.00 0.00 N ATOM 356 CA TRP A 23 3.577 -0.020 -2.989 1.00 0.00 C ATOM 357 C TRP A 23 4.776 -0.889 -3.400 1.00 0.00 C ATOM 358 O TRP A 23 5.901 -0.642 -3.007 1.00 0.00 O ATOM 359 CB TRP A 23 2.503 -0.867 -2.210 1.00 0.00 C ATOM 360 CG TRP A 23 3.019 -2.193 -1.668 1.00 0.00 C ATOM 361 CD1 TRP A 23 2.522 -3.417 -1.918 1.00 0.00 C ATOM 362 CD2 TRP A 23 4.133 -2.401 -0.805 1.00 0.00 C ATOM 363 NE1 TRP A 23 3.265 -4.356 -1.213 1.00 0.00 N ATOM 364 CE2 TRP A 23 4.277 -3.758 -0.505 1.00 0.00 C ATOM 365 CE3 TRP A 23 4.993 -1.509 -0.272 1.00 0.00 C ATOM 366 CZ2 TRP A 23 5.289 -4.208 0.343 1.00 0.00 C ATOM 367 CZ3 TRP A 23 6.030 -1.913 0.580 1.00 0.00 C ATOM 368 CH2 TRP A 23 6.174 -3.274 0.897 1.00 0.00 C ATOM 0 H TRP A 23 1.918 0.271 -4.287 1.00 0.00 H new ATOM 0 HA TRP A 23 3.939 0.787 -2.352 1.00 0.00 H new ATOM 0 HB2 TRP A 23 2.122 -0.273 -1.379 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.661 -1.063 -2.874 1.00 0.00 H new ATOM 0 HD1 TRP A 23 1.682 -3.635 -2.562 1.00 0.00 H new ATOM 0 HE1 TRP A 23 3.082 -5.359 -1.221 1.00 0.00 H new ATOM 0 HE3 TRP A 23 4.880 -0.461 -0.507 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 5.389 -5.259 0.569 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 6.713 -1.184 0.990 1.00 0.00 H new ATOM 0 HH2 TRP A 23 6.961 -3.598 1.562 1.00 0.00 H new ATOM 379 N LEU A 24 4.490 -1.922 -4.164 1.00 0.00 N ATOM 380 CA LEU A 24 5.527 -2.890 -4.622 1.00 0.00 C ATOM 381 C LEU A 24 6.692 -2.169 -5.333 1.00 0.00 C ATOM 382 O LEU A 24 7.835 -2.550 -5.157 1.00 0.00 O ATOM 383 CB LEU A 24 4.885 -3.912 -5.582 1.00 0.00 C ATOM 384 CG LEU A 24 4.084 -4.958 -4.791 1.00 0.00 C ATOM 385 CD1 LEU A 24 3.087 -5.652 -5.724 1.00 0.00 C ATOM 386 CD2 LEU A 24 5.034 -6.005 -4.192 1.00 0.00 C ATOM 0 H LEU A 24 3.549 -2.134 -4.495 1.00 0.00 H new ATOM 0 HA LEU A 24 5.930 -3.401 -3.748 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.230 -3.398 -6.285 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.659 -4.405 -6.170 1.00 0.00 H new ATOM 0 HG LEU A 24 3.547 -4.459 -3.985 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.519 -6.394 -5.163 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.404 -4.912 -6.142 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.627 -6.144 -6.532 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.457 -6.742 -3.633 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.579 -6.503 -4.994 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.741 -5.514 -3.523 1.00 0.00 H new ATOM 398 N ARG A 25 6.413 -1.119 -6.103 1.00 0.00 N ATOM 399 CA ARG A 25 7.515 -0.346 -6.790 1.00 0.00 C ATOM 400 C ARG A 25 8.470 0.214 -5.713 1.00 0.00 C ATOM 401 O ARG A 25 9.679 0.132 -5.851 1.00 0.00 O ATOM 402 CB ARG A 25 6.917 0.813 -7.598 1.00 0.00 C ATOM 403 CG ARG A 25 6.378 0.295 -8.936 1.00 0.00 C ATOM 404 CD ARG A 25 6.156 1.471 -9.893 1.00 0.00 C ATOM 405 NE ARG A 25 4.976 2.272 -9.442 1.00 0.00 N ATOM 406 CZ ARG A 25 5.129 3.507 -9.034 1.00 0.00 C ATOM 407 NH1 ARG A 25 5.220 4.476 -9.912 1.00 0.00 N ATOM 408 NH2 ARG A 25 5.178 3.771 -7.751 1.00 0.00 N ATOM 0 H ARG A 25 5.471 -0.770 -6.281 1.00 0.00 H new ATOM 0 HA ARG A 25 8.058 -1.004 -7.468 1.00 0.00 H new ATOM 0 HB2 ARG A 25 6.115 1.286 -7.032 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.676 1.575 -7.773 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.081 -0.414 -9.373 1.00 0.00 H new ATOM 0 HG3 ARG A 25 5.442 -0.241 -8.779 1.00 0.00 H new ATOM 0 HD2 ARG A 25 7.045 2.101 -9.923 1.00 0.00 H new ATOM 0 HD3 ARG A 25 5.992 1.102 -10.906 1.00 0.00 H new ATOM 0 HE ARG A 25 4.046 1.853 -9.452 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.172 4.267 -10.909 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.339 5.439 -9.598 1.00 0.00 H new ATOM 0 HH21 ARG A 25 5.097 3.015 -7.071 1.00 0.00 H new ATOM 0 HH22 ARG A 25 5.297 4.733 -7.432 1.00 0.00 H new ATOM 422 N LYS A 26 7.917 0.737 -4.625 1.00 0.00 N ATOM 423 CA LYS A 26 8.750 1.264 -3.490 1.00 0.00 C ATOM 424 C LYS A 26 9.439 0.077 -2.774 1.00 0.00 C ATOM 425 O LYS A 26 10.601 0.162 -2.416 1.00 0.00 O ATOM 426 CB LYS A 26 7.840 2.014 -2.497 1.00 0.00 C ATOM 427 CG LYS A 26 8.555 3.261 -1.948 1.00 0.00 C ATOM 428 CD LYS A 26 9.520 2.875 -0.815 1.00 0.00 C ATOM 429 CE LYS A 26 8.736 2.421 0.427 1.00 0.00 C ATOM 430 NZ LYS A 26 9.398 1.226 1.029 1.00 0.00 N ATOM 0 H LYS A 26 6.910 0.818 -4.481 1.00 0.00 H new ATOM 0 HA LYS A 26 9.508 1.948 -3.871 1.00 0.00 H new ATOM 0 HB2 LYS A 26 6.914 2.307 -2.993 1.00 0.00 H new ATOM 0 HB3 LYS A 26 7.566 1.353 -1.675 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.105 3.754 -2.750 1.00 0.00 H new ATOM 0 HG3 LYS A 26 7.820 3.976 -1.579 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.180 2.074 -1.148 1.00 0.00 H new ATOM 0 HD3 LYS A 26 10.153 3.726 -0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 26 8.690 3.230 1.156 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.709 2.181 0.153 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 8.760 0.789 1.725 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 9.618 0.538 0.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 10.278 1.517 1.501 1.00 0.00 H new ATOM 444 N LYS A 27 8.726 -1.035 -2.585 1.00 0.00 N ATOM 445 CA LYS A 27 9.324 -2.246 -1.913 1.00 0.00 C ATOM 446 C LYS A 27 10.447 -2.883 -2.772 1.00 0.00 C ATOM 447 O LYS A 27 11.264 -3.632 -2.257 1.00 0.00 O ATOM 448 CB LYS A 27 8.193 -3.261 -1.566 1.00 0.00 C ATOM 449 CG LYS A 27 8.103 -4.442 -2.564 1.00 0.00 C ATOM 450 CD LYS A 27 7.404 -5.655 -1.918 1.00 0.00 C ATOM 451 CE LYS A 27 8.134 -6.120 -0.638 1.00 0.00 C ATOM 452 NZ LYS A 27 9.604 -6.298 -0.889 1.00 0.00 N ATOM 0 H LYS A 27 7.753 -1.146 -2.872 1.00 0.00 H new ATOM 0 HA LYS A 27 9.800 -1.936 -0.983 1.00 0.00 H new ATOM 0 HB2 LYS A 27 8.362 -3.654 -0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 27 7.237 -2.737 -1.547 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.554 -4.131 -3.453 1.00 0.00 H new ATOM 0 HG3 LYS A 27 9.104 -4.725 -2.890 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.374 -5.395 -1.675 1.00 0.00 H new ATOM 0 HD3 LYS A 27 7.365 -6.476 -2.634 1.00 0.00 H new ATOM 0 HE2 LYS A 27 7.983 -5.389 0.156 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.704 -7.060 -0.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.032 -6.814 -0.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 9.743 -6.838 -1.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.056 -5.366 -0.980 1.00 0.00 H new ATOM 466 N LEU A 28 10.493 -2.571 -4.055 1.00 0.00 N ATOM 467 CA LEU A 28 11.558 -3.114 -4.971 1.00 0.00 C ATOM 468 C LEU A 28 12.937 -2.635 -4.478 1.00 0.00 C ATOM 469 O LEU A 28 13.859 -3.425 -4.360 1.00 0.00 O ATOM 470 CB LEU A 28 11.312 -2.613 -6.406 1.00 0.00 C ATOM 471 CG LEU A 28 11.759 -3.676 -7.419 1.00 0.00 C ATOM 472 CD1 LEU A 28 10.603 -4.642 -7.702 1.00 0.00 C ATOM 473 CD2 LEU A 28 12.178 -2.991 -8.724 1.00 0.00 C ATOM 0 H LEU A 28 9.824 -1.951 -4.512 1.00 0.00 H new ATOM 0 HA LEU A 28 11.527 -4.204 -4.967 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.254 -2.389 -6.545 1.00 0.00 H new ATOM 0 HB3 LEU A 28 11.859 -1.686 -6.575 1.00 0.00 H new ATOM 0 HG LEU A 28 12.602 -4.232 -7.008 1.00 0.00 H new ATOM 0 HD11 LEU A 28 10.926 -5.394 -8.422 1.00 0.00 H new ATOM 0 HD12 LEU A 28 10.303 -5.131 -6.775 1.00 0.00 H new ATOM 0 HD13 LEU A 28 9.758 -4.088 -8.110 1.00 0.00 H new ATOM 0 HD21 LEU A 28 12.496 -3.744 -9.445 1.00 0.00 H new ATOM 0 HD22 LEU A 28 11.334 -2.434 -9.130 1.00 0.00 H new ATOM 0 HD23 LEU A 28 13.003 -2.307 -8.527 1.00 0.00 H new ATOM 485 N GLN A 29 13.059 -1.355 -4.143 1.00 0.00 N ATOM 486 CA GLN A 29 14.353 -0.815 -3.605 1.00 0.00 C ATOM 487 C GLN A 29 14.298 -0.785 -2.050 1.00 0.00 C ATOM 488 O GLN A 29 14.922 0.053 -1.418 1.00 0.00 O ATOM 489 CB GLN A 29 14.584 0.607 -4.163 1.00 0.00 C ATOM 490 CG GLN A 29 16.031 0.754 -4.670 1.00 0.00 C ATOM 491 CD GLN A 29 17.024 0.689 -3.498 1.00 0.00 C ATOM 492 OE1 GLN A 29 17.715 -0.296 -3.332 1.00 0.00 O ATOM 493 NE2 GLN A 29 17.125 1.695 -2.670 1.00 0.00 N ATOM 0 H GLN A 29 12.310 -0.667 -4.223 1.00 0.00 H new ATOM 0 HA GLN A 29 15.179 -1.456 -3.914 1.00 0.00 H new ATOM 0 HB2 GLN A 29 13.885 0.804 -4.976 1.00 0.00 H new ATOM 0 HB3 GLN A 29 14.387 1.346 -3.387 1.00 0.00 H new ATOM 0 HG2 GLN A 29 16.253 -0.037 -5.386 1.00 0.00 H new ATOM 0 HG3 GLN A 29 16.143 1.702 -5.197 1.00 0.00 H new ATOM 0 HE21 GLN A 29 16.548 2.525 -2.803 1.00 0.00 H new ATOM 0 HE22 GLN A 29 17.781 1.650 -1.890 1.00 0.00 H new ATOM 502 N ASP A 30 13.557 -1.700 -1.431 1.00 0.00 N ATOM 503 CA ASP A 30 13.462 -1.733 0.068 1.00 0.00 C ATOM 504 C ASP A 30 13.372 -3.182 0.609 1.00 0.00 C ATOM 505 O ASP A 30 12.989 -3.393 1.752 1.00 0.00 O ATOM 506 CB ASP A 30 12.234 -0.921 0.500 1.00 0.00 C ATOM 507 CG ASP A 30 12.638 0.544 0.690 1.00 0.00 C ATOM 508 OD1 ASP A 30 13.270 0.842 1.691 1.00 0.00 O ATOM 509 OD2 ASP A 30 12.307 1.342 -0.167 1.00 0.00 O ATOM 0 H ASP A 30 13.017 -2.422 -1.909 1.00 0.00 H new ATOM 0 HA ASP A 30 14.368 -1.295 0.486 1.00 0.00 H new ATOM 0 HB2 ASP A 30 11.449 -0.999 -0.252 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.827 -1.321 1.428 1.00 0.00 H new ATOM 514 N VAL A 31 13.765 -4.174 -0.178 1.00 0.00 N ATOM 515 CA VAL A 31 13.746 -5.603 0.307 1.00 0.00 C ATOM 516 C VAL A 31 14.903 -5.824 1.308 1.00 0.00 C ATOM 517 O VAL A 31 14.773 -6.565 2.267 1.00 0.00 O ATOM 518 CB VAL A 31 13.828 -6.582 -0.898 1.00 0.00 C ATOM 519 CG1 VAL A 31 15.186 -6.483 -1.613 1.00 0.00 C ATOM 520 CG2 VAL A 31 13.619 -8.023 -0.412 1.00 0.00 C ATOM 0 H VAL A 31 14.097 -4.052 -1.135 1.00 0.00 H new ATOM 0 HA VAL A 31 12.808 -5.804 0.824 1.00 0.00 H new ATOM 0 HB VAL A 31 13.045 -6.306 -1.605 1.00 0.00 H new ATOM 0 HG11 VAL A 31 15.208 -7.181 -2.450 1.00 0.00 H new ATOM 0 HG12 VAL A 31 15.329 -5.468 -1.983 1.00 0.00 H new ATOM 0 HG13 VAL A 31 15.984 -6.730 -0.913 1.00 0.00 H new ATOM 0 HG21 VAL A 31 13.677 -8.705 -1.260 1.00 0.00 H new ATOM 0 HG22 VAL A 31 14.392 -8.278 0.313 1.00 0.00 H new ATOM 0 HG23 VAL A 31 12.639 -8.110 0.057 1.00 0.00 H new ATOM 530 N HIS A 32 16.007 -5.155 1.083 1.00 0.00 N ATOM 531 CA HIS A 32 17.203 -5.249 1.991 1.00 0.00 C ATOM 532 C HIS A 32 17.452 -3.893 2.707 1.00 0.00 C ATOM 533 O HIS A 32 18.133 -3.857 3.719 1.00 0.00 O ATOM 534 CB HIS A 32 18.450 -5.635 1.172 1.00 0.00 C ATOM 535 CG HIS A 32 18.247 -6.975 0.498 1.00 0.00 C ATOM 536 ND1 HIS A 32 17.626 -8.048 1.128 1.00 0.00 N ATOM 537 CD2 HIS A 32 18.570 -7.422 -0.759 1.00 0.00 C ATOM 538 CE1 HIS A 32 17.597 -9.070 0.255 1.00 0.00 C ATOM 539 NE2 HIS A 32 18.159 -8.742 -0.910 1.00 0.00 N ATOM 0 H HIS A 32 16.136 -4.530 0.287 1.00 0.00 H new ATOM 0 HA HIS A 32 17.008 -6.013 2.743 1.00 0.00 H new ATOM 0 HB2 HIS A 32 18.651 -4.870 0.422 1.00 0.00 H new ATOM 0 HB3 HIS A 32 19.322 -5.678 1.824 1.00 0.00 H new ATOM 0 HD2 HIS A 32 19.069 -6.836 -1.517 1.00 0.00 H new ATOM 0 HE1 HIS A 32 17.171 -10.039 0.470 1.00 0.00 H new ATOM 0 HE2 HIS A 32 18.265 -9.333 -1.735 1.00 0.00 H new ATOM 547 N ASN A 33 16.902 -2.785 2.200 1.00 0.00 N ATOM 548 CA ASN A 33 17.098 -1.438 2.854 1.00 0.00 C ATOM 549 C ASN A 33 16.340 -1.354 4.201 1.00 0.00 C ATOM 550 O ASN A 33 16.712 -0.566 5.056 1.00 0.00 O ATOM 551 CB ASN A 33 16.595 -0.325 1.916 1.00 0.00 C ATOM 552 CG ASN A 33 17.570 -0.151 0.743 1.00 0.00 C ATOM 553 OD1 ASN A 33 18.472 0.658 0.807 1.00 0.00 O ATOM 554 ND2 ASN A 33 17.429 -0.877 -0.334 1.00 0.00 N ATOM 0 H ASN A 33 16.326 -2.767 1.358 1.00 0.00 H new ATOM 0 HA ASN A 33 18.163 -1.309 3.048 1.00 0.00 H new ATOM 0 HB2 ASN A 33 15.602 -0.574 1.541 1.00 0.00 H new ATOM 0 HB3 ASN A 33 16.503 0.612 2.466 1.00 0.00 H new ATOM 0 HD21 ASN A 33 18.075 -0.762 -1.115 1.00 0.00 H new ATOM 0 HD22 ASN A 33 16.673 -1.559 -0.394 1.00 0.00 H new ATOM 561 N PHE A 34 15.295 -2.157 4.402 1.00 0.00 N ATOM 562 CA PHE A 34 14.530 -2.128 5.698 1.00 0.00 C ATOM 563 C PHE A 34 15.343 -2.869 6.782 1.00 0.00 C ATOM 564 O PHE A 34 15.142 -4.049 7.036 1.00 0.00 O ATOM 565 CB PHE A 34 13.152 -2.798 5.506 1.00 0.00 C ATOM 566 CG PHE A 34 12.092 -1.742 5.290 1.00 0.00 C ATOM 567 CD1 PHE A 34 11.989 -1.098 4.053 1.00 0.00 C ATOM 568 CD2 PHE A 34 11.210 -1.409 6.326 1.00 0.00 C ATOM 569 CE1 PHE A 34 11.009 -0.123 3.852 1.00 0.00 C ATOM 570 CE2 PHE A 34 10.229 -0.432 6.124 1.00 0.00 C ATOM 571 CZ PHE A 34 10.128 0.211 4.885 1.00 0.00 C ATOM 0 H PHE A 34 14.947 -2.828 3.717 1.00 0.00 H new ATOM 0 HA PHE A 34 14.373 -1.096 6.012 1.00 0.00 H new ATOM 0 HB2 PHE A 34 13.183 -3.475 4.652 1.00 0.00 H new ATOM 0 HB3 PHE A 34 12.905 -3.400 6.381 1.00 0.00 H new ATOM 0 HD1 PHE A 34 12.667 -1.355 3.253 1.00 0.00 H new ATOM 0 HD2 PHE A 34 11.287 -1.907 7.281 1.00 0.00 H new ATOM 0 HE1 PHE A 34 10.932 0.374 2.896 1.00 0.00 H new ATOM 0 HE2 PHE A 34 9.550 -0.174 6.924 1.00 0.00 H new ATOM 0 HZ PHE A 34 9.370 0.964 4.727 1.00 0.00 H new ATOM 581 N VAL A 35 16.276 -2.171 7.404 1.00 0.00 N ATOM 582 CA VAL A 35 17.143 -2.790 8.469 1.00 0.00 C ATOM 583 C VAL A 35 17.401 -1.760 9.588 1.00 0.00 C ATOM 584 O VAL A 35 18.042 -0.741 9.371 1.00 0.00 O ATOM 585 CB VAL A 35 18.492 -3.276 7.870 1.00 0.00 C ATOM 586 CG1 VAL A 35 18.293 -4.634 7.188 1.00 0.00 C ATOM 587 CG2 VAL A 35 19.040 -2.274 6.835 1.00 0.00 C ATOM 0 H VAL A 35 16.474 -1.188 7.216 1.00 0.00 H new ATOM 0 HA VAL A 35 16.624 -3.654 8.883 1.00 0.00 H new ATOM 0 HB VAL A 35 19.209 -3.362 8.686 1.00 0.00 H new ATOM 0 HG11 VAL A 35 19.240 -4.973 6.769 1.00 0.00 H new ATOM 0 HG12 VAL A 35 17.940 -5.360 7.920 1.00 0.00 H new ATOM 0 HG13 VAL A 35 17.557 -4.536 6.390 1.00 0.00 H new ATOM 0 HG21 VAL A 35 19.984 -2.644 6.435 1.00 0.00 H new ATOM 0 HG22 VAL A 35 18.322 -2.160 6.023 1.00 0.00 H new ATOM 0 HG23 VAL A 35 19.202 -1.308 7.314 1.00 0.00 H new ATOM 597 N ALA A 36 16.891 -2.021 10.780 1.00 0.00 N ATOM 598 CA ALA A 36 17.075 -1.082 11.933 1.00 0.00 C ATOM 599 C ALA A 36 17.204 -1.906 13.244 1.00 0.00 C ATOM 600 O ALA A 36 17.688 -3.029 13.221 1.00 0.00 O ATOM 601 CB ALA A 36 15.863 -0.132 11.975 1.00 0.00 C ATOM 0 H ALA A 36 16.349 -2.857 10.998 1.00 0.00 H new ATOM 0 HA ALA A 36 17.983 -0.489 11.822 1.00 0.00 H new ATOM 0 HB1 ALA A 36 15.974 0.563 12.808 1.00 0.00 H new ATOM 0 HB2 ALA A 36 15.806 0.427 11.041 1.00 0.00 H new ATOM 0 HB3 ALA A 36 14.950 -0.713 12.106 1.00 0.00 H new ATOM 607 N LEU A 37 16.784 -1.362 14.374 1.00 0.00 N ATOM 608 CA LEU A 37 16.876 -2.099 15.681 1.00 0.00 C ATOM 609 C LEU A 37 15.464 -2.290 16.275 1.00 0.00 C ATOM 610 O LEU A 37 14.736 -1.310 16.391 1.00 0.00 O ATOM 611 CB LEU A 37 17.759 -1.302 16.661 1.00 0.00 C ATOM 612 CG LEU A 37 18.589 -2.266 17.523 1.00 0.00 C ATOM 613 CD1 LEU A 37 19.869 -1.568 17.990 1.00 0.00 C ATOM 614 CD2 LEU A 37 17.772 -2.700 18.748 1.00 0.00 C ATOM 615 OXT LEU A 37 15.135 -3.418 16.602 1.00 0.00 O ATOM 0 H LEU A 37 16.378 -0.429 14.442 1.00 0.00 H new ATOM 0 HA LEU A 37 17.323 -3.079 15.513 1.00 0.00 H new ATOM 0 HB2 LEU A 37 18.420 -0.635 16.108 1.00 0.00 H new ATOM 0 HB3 LEU A 37 17.135 -0.676 17.299 1.00 0.00 H new ATOM 0 HG LEU A 37 18.848 -3.143 16.929 1.00 0.00 H new ATOM 0 HD11 LEU A 37 20.455 -2.254 18.601 1.00 0.00 H new ATOM 0 HD12 LEU A 37 20.455 -1.264 17.123 1.00 0.00 H new ATOM 0 HD13 LEU A 37 19.610 -0.689 18.579 1.00 0.00 H new ATOM 0 HD21 LEU A 37 18.364 -3.383 19.357 1.00 0.00 H new ATOM 0 HD22 LEU A 37 17.509 -1.823 19.339 1.00 0.00 H new ATOM 0 HD23 LEU A 37 16.862 -3.202 18.419 1.00 0.00 H new TER 627 LEU A 37