USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 292 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 10 ASN : amide:sc= 0.907 K(o=1.7,f=-0.46) USER MOD Set 1.2: A 13 LYS NZ :NH3+ -153:sc= 0.766 (180deg=0.125) USER MOD Single : A 1 SER N :NH3+ -104:sc= 0.0289 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot -61:sc= 0.0542 USER MOD Single : A 6 GLN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD Single : A 8 MET CE :methyl 162:sc= -0.104 (180deg=-0.444) USER MOD Single : A 9 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.23) USER MOD Single : A 16 ASN : amide:sc= 0.293 K(o=0.29,f=-2.6!) USER MOD Single : A 17 SER OG : rot -150:sc= -0.375 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 130:sc= -0.0237 (180deg=-0.369) USER MOD Single : A 27 LYS NZ :NH3+ -157:sc= 0.979 (180deg=0.548) USER MOD Single : A 29 GLN :FLIP amide:sc= 0 F(o=-0.63,f=0) USER MOD Single : A 32 HIS :FLIP no HD1:sc= -4.56! C(o=-5.6!,f=-4.6!) USER MOD Single : A 33 ASN : amide:sc= 0.0104 X(o=0.01,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 16.482 8.289 -14.951 1.00 0.00 N ATOM 2 CA SER A 1 17.030 6.951 -15.353 1.00 0.00 C ATOM 3 C SER A 1 15.924 5.879 -15.290 1.00 0.00 C ATOM 4 O SER A 1 15.024 5.952 -14.466 1.00 0.00 O ATOM 5 CB SER A 1 18.178 6.556 -14.415 1.00 0.00 C ATOM 6 OG SER A 1 19.327 7.335 -14.725 1.00 0.00 O ATOM 0 H1 SER A 1 16.343 8.876 -15.798 1.00 0.00 H new ATOM 0 H2 SER A 1 15.571 8.160 -14.466 1.00 0.00 H new ATOM 0 H3 SER A 1 17.152 8.760 -14.310 1.00 0.00 H new ATOM 0 HA SER A 1 17.402 7.019 -16.375 1.00 0.00 H new ATOM 0 HB2 SER A 1 17.886 6.715 -13.377 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.403 5.495 -14.524 1.00 0.00 H new ATOM 0 HG SER A 1 20.062 7.086 -14.126 1.00 0.00 H new ATOM 14 N VAL A 2 15.996 4.885 -16.160 1.00 0.00 N ATOM 15 CA VAL A 2 14.965 3.786 -16.181 1.00 0.00 C ATOM 16 C VAL A 2 15.583 2.468 -15.650 1.00 0.00 C ATOM 17 O VAL A 2 16.792 2.293 -15.674 1.00 0.00 O ATOM 18 CB VAL A 2 14.431 3.618 -17.628 1.00 0.00 C ATOM 19 CG1 VAL A 2 15.470 2.936 -18.534 1.00 0.00 C ATOM 20 CG2 VAL A 2 13.141 2.787 -17.618 1.00 0.00 C ATOM 0 H VAL A 2 16.731 4.790 -16.860 1.00 0.00 H new ATOM 0 HA VAL A 2 14.130 4.046 -15.530 1.00 0.00 H new ATOM 0 HB VAL A 2 14.228 4.613 -18.025 1.00 0.00 H new ATOM 0 HG11 VAL A 2 15.064 2.834 -19.540 1.00 0.00 H new ATOM 0 HG12 VAL A 2 16.376 3.541 -18.568 1.00 0.00 H new ATOM 0 HG13 VAL A 2 15.707 1.949 -18.137 1.00 0.00 H new ATOM 0 HG21 VAL A 2 12.773 2.674 -18.638 1.00 0.00 H new ATOM 0 HG22 VAL A 2 13.345 1.803 -17.195 1.00 0.00 H new ATOM 0 HG23 VAL A 2 12.387 3.292 -17.014 1.00 0.00 H new ATOM 30 N SER A 3 14.739 1.556 -15.172 1.00 0.00 N ATOM 31 CA SER A 3 15.192 0.220 -14.616 1.00 0.00 C ATOM 32 C SER A 3 15.854 0.404 -13.238 1.00 0.00 C ATOM 33 O SER A 3 16.691 1.271 -13.055 1.00 0.00 O ATOM 34 CB SER A 3 16.170 -0.487 -15.572 1.00 0.00 C ATOM 35 OG SER A 3 16.169 -1.884 -15.294 1.00 0.00 O ATOM 0 H SER A 3 13.728 1.690 -15.145 1.00 0.00 H new ATOM 0 HA SER A 3 14.306 -0.406 -14.509 1.00 0.00 H new ATOM 0 HB2 SER A 3 15.878 -0.310 -16.607 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.174 -0.081 -15.450 1.00 0.00 H new ATOM 0 HG SER A 3 16.473 -2.035 -14.375 1.00 0.00 H new ATOM 41 N GLU A 4 15.433 -0.403 -12.264 1.00 0.00 N ATOM 42 CA GLU A 4 15.945 -0.351 -10.834 1.00 0.00 C ATOM 43 C GLU A 4 15.178 0.742 -10.077 1.00 0.00 C ATOM 44 O GLU A 4 14.645 0.499 -9.009 1.00 0.00 O ATOM 45 CB GLU A 4 17.476 -0.102 -10.741 1.00 0.00 C ATOM 46 CG GLU A 4 18.268 -1.061 -11.666 1.00 0.00 C ATOM 47 CD GLU A 4 17.784 -2.513 -11.512 1.00 0.00 C ATOM 48 OE1 GLU A 4 18.082 -3.117 -10.493 1.00 0.00 O ATOM 49 OE2 GLU A 4 17.123 -2.993 -12.419 1.00 0.00 O ATOM 0 H GLU A 4 14.726 -1.123 -12.413 1.00 0.00 H new ATOM 0 HA GLU A 4 15.772 -1.328 -10.382 1.00 0.00 H new ATOM 0 HB2 GLU A 4 17.694 0.930 -11.014 1.00 0.00 H new ATOM 0 HB3 GLU A 4 17.805 -0.236 -9.710 1.00 0.00 H new ATOM 0 HG2 GLU A 4 18.154 -0.746 -12.703 1.00 0.00 H new ATOM 0 HG3 GLU A 4 19.330 -1.003 -11.430 1.00 0.00 H new ATOM 56 N ILE A 5 15.073 1.922 -10.660 1.00 0.00 N ATOM 57 CA ILE A 5 14.293 3.047 -10.035 1.00 0.00 C ATOM 58 C ILE A 5 12.794 2.707 -10.166 1.00 0.00 C ATOM 59 O ILE A 5 12.036 2.895 -9.232 1.00 0.00 O ATOM 60 CB ILE A 5 14.609 4.380 -10.752 1.00 0.00 C ATOM 61 CG1 ILE A 5 16.122 4.666 -10.684 1.00 0.00 C ATOM 62 CG2 ILE A 5 13.851 5.532 -10.077 1.00 0.00 C ATOM 63 CD1 ILE A 5 16.744 4.518 -12.076 1.00 0.00 C ATOM 0 H ILE A 5 15.502 2.154 -11.556 1.00 0.00 H new ATOM 0 HA ILE A 5 14.564 3.162 -8.986 1.00 0.00 H new ATOM 0 HB ILE A 5 14.297 4.299 -11.793 1.00 0.00 H new ATOM 0 HG12 ILE A 5 16.294 5.673 -10.305 1.00 0.00 H new ATOM 0 HG13 ILE A 5 16.600 3.977 -9.987 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.080 6.467 -10.589 1.00 0.00 H new ATOM 0 HG22 ILE A 5 12.779 5.342 -10.130 1.00 0.00 H new ATOM 0 HG23 ILE A 5 14.156 5.606 -9.033 1.00 0.00 H new ATOM 0 HD11 ILE A 5 17.813 4.722 -12.020 1.00 0.00 H new ATOM 0 HD12 ILE A 5 16.586 3.502 -12.439 1.00 0.00 H new ATOM 0 HD13 ILE A 5 16.275 5.225 -12.761 1.00 0.00 H new ATOM 75 N GLN A 6 12.385 2.166 -11.313 1.00 0.00 N ATOM 76 CA GLN A 6 10.955 1.751 -11.519 1.00 0.00 C ATOM 77 C GLN A 6 10.624 0.612 -10.531 1.00 0.00 C ATOM 78 O GLN A 6 9.585 0.629 -9.899 1.00 0.00 O ATOM 79 CB GLN A 6 10.763 1.261 -12.966 1.00 0.00 C ATOM 80 CG GLN A 6 9.267 1.062 -13.265 1.00 0.00 C ATOM 81 CD GLN A 6 8.965 -0.432 -13.471 1.00 0.00 C ATOM 82 OE1 GLN A 6 9.214 -1.242 -12.599 1.00 0.00 O ATOM 83 NE2 GLN A 6 8.431 -0.835 -14.591 1.00 0.00 N ATOM 0 H GLN A 6 12.994 1.998 -12.114 1.00 0.00 H new ATOM 0 HA GLN A 6 10.291 2.597 -11.342 1.00 0.00 H new ATOM 0 HB2 GLN A 6 11.187 1.984 -13.662 1.00 0.00 H new ATOM 0 HB3 GLN A 6 11.299 0.324 -13.114 1.00 0.00 H new ATOM 0 HG2 GLN A 6 8.668 1.452 -12.442 1.00 0.00 H new ATOM 0 HG3 GLN A 6 8.988 1.624 -14.156 1.00 0.00 H new ATOM 0 HE21 GLN A 6 8.219 -0.161 -15.327 1.00 0.00 H new ATOM 0 HE22 GLN A 6 8.225 -1.824 -14.731 1.00 0.00 H new ATOM 92 N LEU A 7 11.527 -0.357 -10.381 1.00 0.00 N ATOM 93 CA LEU A 7 11.317 -1.496 -9.415 1.00 0.00 C ATOM 94 C LEU A 7 11.191 -0.926 -7.985 1.00 0.00 C ATOM 95 O LEU A 7 10.270 -1.270 -7.261 1.00 0.00 O ATOM 96 CB LEU A 7 12.523 -2.453 -9.500 1.00 0.00 C ATOM 97 CG LEU A 7 12.321 -3.665 -8.574 1.00 0.00 C ATOM 98 CD1 LEU A 7 12.802 -4.934 -9.279 1.00 0.00 C ATOM 99 CD2 LEU A 7 13.126 -3.466 -7.282 1.00 0.00 C ATOM 0 H LEU A 7 12.406 -0.399 -10.896 1.00 0.00 H new ATOM 0 HA LEU A 7 10.407 -2.042 -9.664 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.653 -2.792 -10.528 1.00 0.00 H new ATOM 0 HB3 LEU A 7 13.434 -1.924 -9.221 1.00 0.00 H new ATOM 0 HG LEU A 7 11.262 -3.761 -8.333 1.00 0.00 H new ATOM 0 HD11 LEU A 7 12.658 -5.792 -8.622 1.00 0.00 H new ATOM 0 HD12 LEU A 7 12.231 -5.080 -10.196 1.00 0.00 H new ATOM 0 HD13 LEU A 7 13.860 -4.836 -9.522 1.00 0.00 H new ATOM 0 HD21 LEU A 7 12.982 -4.325 -6.627 1.00 0.00 H new ATOM 0 HD22 LEU A 7 14.184 -3.368 -7.524 1.00 0.00 H new ATOM 0 HD23 LEU A 7 12.784 -2.563 -6.776 1.00 0.00 H new ATOM 111 N MET A 8 12.101 -0.040 -7.601 1.00 0.00 N ATOM 112 CA MET A 8 12.054 0.605 -6.238 1.00 0.00 C ATOM 113 C MET A 8 10.721 1.363 -6.078 1.00 0.00 C ATOM 114 O MET A 8 10.062 1.248 -5.058 1.00 0.00 O ATOM 115 CB MET A 8 13.225 1.589 -6.097 1.00 0.00 C ATOM 116 CG MET A 8 14.453 0.851 -5.564 1.00 0.00 C ATOM 117 SD MET A 8 15.958 1.614 -6.221 1.00 0.00 S ATOM 118 CE MET A 8 16.787 0.091 -6.744 1.00 0.00 C ATOM 0 H MET A 8 12.881 0.264 -8.184 1.00 0.00 H new ATOM 0 HA MET A 8 12.131 -0.162 -5.467 1.00 0.00 H new ATOM 0 HB2 MET A 8 13.451 2.042 -7.062 1.00 0.00 H new ATOM 0 HB3 MET A 8 12.953 2.399 -5.421 1.00 0.00 H new ATOM 0 HG2 MET A 8 14.464 0.883 -4.475 1.00 0.00 H new ATOM 0 HG3 MET A 8 14.411 -0.199 -5.852 1.00 0.00 H new ATOM 0 HE1 MET A 8 17.577 0.333 -7.455 1.00 0.00 H new ATOM 0 HE2 MET A 8 17.220 -0.404 -5.875 1.00 0.00 H new ATOM 0 HE3 MET A 8 16.064 -0.573 -7.217 1.00 0.00 H new ATOM 128 N HIS A 9 10.319 2.108 -7.101 1.00 0.00 N ATOM 129 CA HIS A 9 9.015 2.862 -7.069 1.00 0.00 C ATOM 130 C HIS A 9 7.843 1.867 -6.916 1.00 0.00 C ATOM 131 O HIS A 9 6.913 2.132 -6.178 1.00 0.00 O ATOM 132 CB HIS A 9 8.849 3.664 -8.373 1.00 0.00 C ATOM 133 CG HIS A 9 7.654 4.576 -8.263 1.00 0.00 C ATOM 134 ND1 HIS A 9 7.732 5.836 -7.691 1.00 0.00 N ATOM 135 CD2 HIS A 9 6.341 4.415 -8.633 1.00 0.00 C ATOM 136 CE1 HIS A 9 6.501 6.378 -7.733 1.00 0.00 C ATOM 137 NE2 HIS A 9 5.615 5.552 -8.296 1.00 0.00 N ATOM 0 H HIS A 9 10.850 2.223 -7.964 1.00 0.00 H new ATOM 0 HA HIS A 9 9.016 3.549 -6.222 1.00 0.00 H new ATOM 0 HB2 HIS A 9 9.748 4.249 -8.568 1.00 0.00 H new ATOM 0 HB3 HIS A 9 8.723 2.984 -9.215 1.00 0.00 H new ATOM 0 HD2 HIS A 9 5.934 3.538 -9.113 1.00 0.00 H new ATOM 0 HE1 HIS A 9 6.259 7.361 -7.357 1.00 0.00 H new ATOM 0 HE2 HIS A 9 4.620 5.719 -8.446 1.00 0.00 H new ATOM 145 N ASN A 10 7.900 0.725 -7.597 1.00 0.00 N ATOM 146 CA ASN A 10 6.812 -0.315 -7.492 1.00 0.00 C ATOM 147 C ASN A 10 6.660 -0.769 -6.024 1.00 0.00 C ATOM 148 O ASN A 10 5.553 -0.939 -5.547 1.00 0.00 O ATOM 149 CB ASN A 10 7.161 -1.522 -8.381 1.00 0.00 C ATOM 150 CG ASN A 10 6.500 -1.361 -9.755 1.00 0.00 C ATOM 151 OD1 ASN A 10 5.486 -1.970 -10.026 1.00 0.00 O ATOM 152 ND2 ASN A 10 7.027 -0.557 -10.638 1.00 0.00 N ATOM 0 H ASN A 10 8.664 0.474 -8.225 1.00 0.00 H new ATOM 0 HA ASN A 10 5.869 0.117 -7.829 1.00 0.00 H new ATOM 0 HB2 ASN A 10 8.242 -1.602 -8.494 1.00 0.00 H new ATOM 0 HB3 ASN A 10 6.821 -2.444 -7.909 1.00 0.00 H new ATOM 0 HD21 ASN A 10 6.587 -0.443 -11.551 1.00 0.00 H new ATOM 0 HD22 ASN A 10 7.879 -0.043 -10.415 1.00 0.00 H new ATOM 159 N LEU A 11 7.764 -0.927 -5.302 1.00 0.00 N ATOM 160 CA LEU A 11 7.691 -1.324 -3.853 1.00 0.00 C ATOM 161 C LEU A 11 7.220 -0.113 -3.015 1.00 0.00 C ATOM 162 O LEU A 11 6.447 -0.276 -2.097 1.00 0.00 O ATOM 163 CB LEU A 11 9.075 -1.797 -3.371 1.00 0.00 C ATOM 164 CG LEU A 11 8.966 -2.407 -1.963 1.00 0.00 C ATOM 165 CD1 LEU A 11 8.210 -3.742 -2.022 1.00 0.00 C ATOM 166 CD2 LEU A 11 10.370 -2.643 -1.402 1.00 0.00 C ATOM 0 H LEU A 11 8.710 -0.796 -5.662 1.00 0.00 H new ATOM 0 HA LEU A 11 6.981 -2.142 -3.733 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.477 -2.535 -4.065 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.771 -0.958 -3.359 1.00 0.00 H new ATOM 0 HG LEU A 11 8.421 -1.718 -1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 11 8.139 -4.165 -1.020 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.208 -3.576 -2.417 1.00 0.00 H new ATOM 0 HD13 LEU A 11 8.746 -4.435 -2.671 1.00 0.00 H new ATOM 0 HD21 LEU A 11 10.295 -3.075 -0.404 1.00 0.00 H new ATOM 0 HD22 LEU A 11 10.912 -3.328 -2.054 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.904 -1.694 -1.347 1.00 0.00 H new ATOM 178 N GLY A 12 7.667 1.097 -3.344 1.00 0.00 N ATOM 179 CA GLY A 12 7.234 2.334 -2.597 1.00 0.00 C ATOM 180 C GLY A 12 5.711 2.518 -2.739 1.00 0.00 C ATOM 181 O GLY A 12 5.023 2.753 -1.761 1.00 0.00 O ATOM 0 H GLY A 12 8.320 1.274 -4.107 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.503 2.248 -1.544 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.754 3.208 -2.989 1.00 0.00 H new ATOM 185 N LYS A 13 5.183 2.377 -3.949 1.00 0.00 N ATOM 186 CA LYS A 13 3.696 2.499 -4.166 1.00 0.00 C ATOM 187 C LYS A 13 2.962 1.266 -3.567 1.00 0.00 C ATOM 188 O LYS A 13 1.785 1.343 -3.254 1.00 0.00 O ATOM 189 CB LYS A 13 3.379 2.634 -5.675 1.00 0.00 C ATOM 190 CG LYS A 13 3.748 1.348 -6.433 1.00 0.00 C ATOM 191 CD LYS A 13 3.323 1.463 -7.904 1.00 0.00 C ATOM 192 CE LYS A 13 2.374 0.312 -8.267 1.00 0.00 C ATOM 193 NZ LYS A 13 3.150 -0.950 -8.478 1.00 0.00 N ATOM 0 H LYS A 13 5.723 2.183 -4.792 1.00 0.00 H new ATOM 0 HA LYS A 13 3.343 3.396 -3.658 1.00 0.00 H new ATOM 0 HB2 LYS A 13 2.319 2.848 -5.810 1.00 0.00 H new ATOM 0 HB3 LYS A 13 3.930 3.477 -6.092 1.00 0.00 H new ATOM 0 HG2 LYS A 13 4.822 1.174 -6.369 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.258 0.491 -5.971 1.00 0.00 H new ATOM 0 HD2 LYS A 13 2.830 2.420 -8.075 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.202 1.438 -8.548 1.00 0.00 H new ATOM 0 HE2 LYS A 13 1.643 0.169 -7.471 1.00 0.00 H new ATOM 0 HE3 LYS A 13 1.818 0.561 -9.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.633 -1.570 -9.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.082 -0.722 -8.880 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.276 -1.437 -7.567 1.00 0.00 H new ATOM 207 N HIS A 14 3.661 0.141 -3.402 1.00 0.00 N ATOM 208 CA HIS A 14 3.048 -1.107 -2.822 1.00 0.00 C ATOM 209 C HIS A 14 2.493 -0.870 -1.392 1.00 0.00 C ATOM 210 O HIS A 14 1.600 -1.581 -0.958 1.00 0.00 O ATOM 211 CB HIS A 14 4.113 -2.227 -2.837 1.00 0.00 C ATOM 212 CG HIS A 14 3.543 -3.547 -2.385 1.00 0.00 C ATOM 213 ND1 HIS A 14 2.306 -4.020 -2.803 1.00 0.00 N ATOM 214 CD2 HIS A 14 4.048 -4.506 -1.549 1.00 0.00 C ATOM 215 CE1 HIS A 14 2.113 -5.216 -2.218 1.00 0.00 C ATOM 216 NE2 HIS A 14 3.145 -5.560 -1.442 1.00 0.00 N ATOM 0 H HIS A 14 4.645 0.045 -3.652 1.00 0.00 H new ATOM 0 HA HIS A 14 2.194 -1.404 -3.431 1.00 0.00 H new ATOM 0 HB2 HIS A 14 4.517 -2.331 -3.844 1.00 0.00 H new ATOM 0 HB3 HIS A 14 4.943 -1.948 -2.188 1.00 0.00 H new ATOM 0 HD2 HIS A 14 5.003 -4.453 -1.048 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.231 -5.824 -2.358 1.00 0.00 H new ATOM 0 HE2 HIS A 14 3.249 -6.412 -0.890 1.00 0.00 H new ATOM 224 N LEU A 15 2.986 0.128 -0.680 1.00 0.00 N ATOM 225 CA LEU A 15 2.472 0.427 0.700 1.00 0.00 C ATOM 226 C LEU A 15 2.191 1.933 0.805 1.00 0.00 C ATOM 227 O LEU A 15 2.928 2.750 0.275 1.00 0.00 O ATOM 228 CB LEU A 15 3.449 -0.011 1.844 1.00 0.00 C ATOM 229 CG LEU A 15 4.900 -0.328 1.387 1.00 0.00 C ATOM 230 CD1 LEU A 15 4.929 -1.563 0.471 1.00 0.00 C ATOM 231 CD2 LEU A 15 5.523 0.884 0.672 1.00 0.00 C ATOM 0 H LEU A 15 3.728 0.750 -1.002 1.00 0.00 H new ATOM 0 HA LEU A 15 1.562 -0.157 0.839 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.485 0.781 2.592 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.038 -0.894 2.333 1.00 0.00 H new ATOM 0 HG LEU A 15 5.492 -0.547 2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 15 5.955 -1.765 0.164 1.00 0.00 H new ATOM 0 HD12 LEU A 15 4.535 -2.425 1.010 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.317 -1.376 -0.411 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.539 0.640 0.361 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.926 1.136 -0.204 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.547 1.735 1.352 1.00 0.00 H new ATOM 243 N ASN A 16 1.110 2.291 1.480 1.00 0.00 N ATOM 244 CA ASN A 16 0.698 3.734 1.659 1.00 0.00 C ATOM 245 C ASN A 16 0.323 4.439 0.318 1.00 0.00 C ATOM 246 O ASN A 16 0.051 5.631 0.332 1.00 0.00 O ATOM 247 CB ASN A 16 1.836 4.512 2.350 1.00 0.00 C ATOM 248 CG ASN A 16 1.452 4.817 3.800 1.00 0.00 C ATOM 249 OD1 ASN A 16 1.693 4.019 4.682 1.00 0.00 O ATOM 250 ND2 ASN A 16 0.855 5.941 4.088 1.00 0.00 N ATOM 0 H ASN A 16 0.480 1.624 1.926 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.200 3.732 2.276 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.756 3.928 2.323 1.00 0.00 H new ATOM 0 HB3 ASN A 16 2.032 5.440 1.813 1.00 0.00 H new ATOM 0 HD21 ASN A 16 0.592 6.147 5.052 1.00 0.00 H new ATOM 0 HD22 ASN A 16 0.651 6.614 3.349 1.00 0.00 H new ATOM 257 N SER A 17 0.297 3.749 -0.828 1.00 0.00 N ATOM 258 CA SER A 17 -0.060 4.443 -2.125 1.00 0.00 C ATOM 259 C SER A 17 -1.244 3.712 -2.820 1.00 0.00 C ATOM 260 O SER A 17 -2.125 3.206 -2.144 1.00 0.00 O ATOM 261 CB SER A 17 1.189 4.496 -3.026 1.00 0.00 C ATOM 262 OG SER A 17 2.311 4.956 -2.275 1.00 0.00 O ATOM 0 H SER A 17 0.505 2.754 -0.912 1.00 0.00 H new ATOM 0 HA SER A 17 -0.386 5.464 -1.926 1.00 0.00 H new ATOM 0 HB2 SER A 17 1.395 3.507 -3.435 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.010 5.160 -3.872 1.00 0.00 H new ATOM 0 HG SER A 17 2.929 5.431 -2.868 1.00 0.00 H new ATOM 268 N MET A 18 -1.295 3.672 -4.158 1.00 0.00 N ATOM 269 CA MET A 18 -2.443 2.998 -4.882 1.00 0.00 C ATOM 270 C MET A 18 -2.448 1.453 -4.680 1.00 0.00 C ATOM 271 O MET A 18 -3.449 0.809 -4.955 1.00 0.00 O ATOM 272 CB MET A 18 -2.379 3.323 -6.383 1.00 0.00 C ATOM 273 CG MET A 18 -3.800 3.390 -6.961 1.00 0.00 C ATOM 274 SD MET A 18 -3.778 2.842 -8.687 1.00 0.00 S ATOM 275 CE MET A 18 -5.140 1.655 -8.572 1.00 0.00 C ATOM 0 H MET A 18 -0.588 4.079 -4.770 1.00 0.00 H new ATOM 0 HA MET A 18 -3.367 3.387 -4.454 1.00 0.00 H new ATOM 0 HB2 MET A 18 -1.868 4.274 -6.537 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.800 2.562 -6.905 1.00 0.00 H new ATOM 0 HG2 MET A 18 -4.471 2.760 -6.377 1.00 0.00 H new ATOM 0 HG3 MET A 18 -4.182 4.409 -6.897 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.301 1.190 -9.545 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.892 0.887 -7.839 1.00 0.00 H new ATOM 0 HE3 MET A 18 -6.048 2.172 -8.262 1.00 0.00 H new ATOM 285 N GLU A 19 -1.383 0.859 -4.168 1.00 0.00 N ATOM 286 CA GLU A 19 -1.398 -0.624 -3.894 1.00 0.00 C ATOM 287 C GLU A 19 -2.044 -0.826 -2.500 1.00 0.00 C ATOM 288 O GLU A 19 -2.793 -1.764 -2.280 1.00 0.00 O ATOM 289 CB GLU A 19 0.029 -1.189 -3.910 1.00 0.00 C ATOM 290 CG GLU A 19 0.655 -0.968 -5.306 1.00 0.00 C ATOM 291 CD GLU A 19 1.533 -2.164 -5.703 1.00 0.00 C ATOM 292 OE1 GLU A 19 0.986 -3.226 -5.947 1.00 0.00 O ATOM 293 OE2 GLU A 19 2.737 -1.993 -5.770 1.00 0.00 O ATOM 0 H GLU A 19 -0.512 1.334 -3.930 1.00 0.00 H new ATOM 0 HA GLU A 19 -1.965 -1.150 -4.662 1.00 0.00 H new ATOM 0 HB2 GLU A 19 0.634 -0.700 -3.147 1.00 0.00 H new ATOM 0 HB3 GLU A 19 0.013 -2.252 -3.671 1.00 0.00 H new ATOM 0 HG2 GLU A 19 -0.133 -0.828 -6.046 1.00 0.00 H new ATOM 0 HG3 GLU A 19 1.253 -0.057 -5.302 1.00 0.00 H new ATOM 300 N ARG A 20 -1.772 0.096 -1.583 1.00 0.00 N ATOM 301 CA ARG A 20 -2.348 0.078 -0.194 1.00 0.00 C ATOM 302 C ARG A 20 -3.868 0.242 -0.235 1.00 0.00 C ATOM 303 O ARG A 20 -4.604 -0.587 0.253 1.00 0.00 O ATOM 304 CB ARG A 20 -1.791 1.301 0.532 1.00 0.00 C ATOM 305 CG ARG A 20 -2.264 1.333 1.987 1.00 0.00 C ATOM 306 CD ARG A 20 -1.678 0.147 2.771 1.00 0.00 C ATOM 307 NE ARG A 20 -1.483 0.527 4.207 1.00 0.00 N ATOM 308 CZ ARG A 20 -0.587 1.423 4.546 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.690 1.130 4.486 1.00 0.00 N ATOM 310 NH2 ARG A 20 -0.976 2.610 4.943 1.00 0.00 N ATOM 0 H ARG A 20 -1.150 0.886 -1.756 1.00 0.00 H new ATOM 0 HA ARG A 20 -2.096 -0.864 0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -0.702 1.284 0.500 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -2.111 2.209 0.021 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -1.961 2.270 2.454 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -3.353 1.297 2.022 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -2.346 -0.711 2.701 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.726 -0.154 2.334 1.00 0.00 H new ATOM 0 HE ARG A 20 -2.053 0.085 4.928 1.00 0.00 H new ATOM 0 HH11 ARG A 20 0.987 0.205 4.176 1.00 0.00 H new ATOM 0 HH12 ARG A 20 1.386 1.827 4.750 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -1.970 2.833 4.987 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -0.284 3.311 5.208 1.00 0.00 H new ATOM 324 N VAL A 21 -4.290 1.353 -0.795 1.00 0.00 N ATOM 325 CA VAL A 21 -5.730 1.751 -0.933 1.00 0.00 C ATOM 326 C VAL A 21 -6.631 0.551 -1.295 1.00 0.00 C ATOM 327 O VAL A 21 -7.710 0.461 -0.787 1.00 0.00 O ATOM 328 CB VAL A 21 -5.800 2.821 -2.049 1.00 0.00 C ATOM 329 CG1 VAL A 21 -5.037 2.311 -3.237 1.00 0.00 C ATOM 330 CG2 VAL A 21 -7.244 3.111 -2.476 1.00 0.00 C ATOM 0 H VAL A 21 -3.649 2.043 -1.187 1.00 0.00 H new ATOM 0 HA VAL A 21 -6.095 2.138 0.019 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.373 3.748 -1.665 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.073 3.050 -4.037 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.000 2.133 -2.954 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.484 1.379 -3.584 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.246 3.867 -3.261 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -7.703 2.197 -2.852 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -7.811 3.475 -1.619 1.00 0.00 H new ATOM 340 N GLU A 22 -6.189 -0.357 -2.158 1.00 0.00 N ATOM 341 CA GLU A 22 -7.035 -1.559 -2.545 1.00 0.00 C ATOM 342 C GLU A 22 -7.501 -2.314 -1.278 1.00 0.00 C ATOM 343 O GLU A 22 -8.635 -2.749 -1.195 1.00 0.00 O ATOM 344 CB GLU A 22 -6.217 -2.485 -3.450 1.00 0.00 C ATOM 345 CG GLU A 22 -6.126 -1.860 -4.852 1.00 0.00 C ATOM 346 CD GLU A 22 -7.384 -2.196 -5.667 1.00 0.00 C ATOM 347 OE1 GLU A 22 -7.573 -3.358 -5.996 1.00 0.00 O ATOM 348 OE2 GLU A 22 -8.142 -1.284 -5.946 1.00 0.00 O ATOM 0 H GLU A 22 -5.277 -0.317 -2.612 1.00 0.00 H new ATOM 0 HA GLU A 22 -7.919 -1.221 -3.086 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -5.219 -2.630 -3.037 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -6.685 -3.468 -3.505 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -6.016 -0.779 -4.769 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.240 -2.232 -5.367 1.00 0.00 H new ATOM 355 N TRP A 23 -6.634 -2.401 -0.284 1.00 0.00 N ATOM 356 CA TRP A 23 -6.959 -3.040 1.043 1.00 0.00 C ATOM 357 C TRP A 23 -8.168 -2.322 1.666 1.00 0.00 C ATOM 358 O TRP A 23 -9.163 -2.925 2.003 1.00 0.00 O ATOM 359 CB TRP A 23 -5.728 -2.805 1.953 1.00 0.00 C ATOM 360 CG TRP A 23 -5.835 -3.486 3.282 1.00 0.00 C ATOM 361 CD1 TRP A 23 -5.061 -4.498 3.609 1.00 0.00 C ATOM 362 CD2 TRP A 23 -6.663 -3.210 4.456 1.00 0.00 C ATOM 363 NE1 TRP A 23 -5.362 -4.933 4.884 1.00 0.00 N ATOM 364 CE2 TRP A 23 -6.346 -4.162 5.455 1.00 0.00 C ATOM 365 CE3 TRP A 23 -7.648 -2.265 4.747 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -6.985 -4.166 6.695 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -8.291 -2.259 5.991 1.00 0.00 C ATOM 368 CH2 TRP A 23 -7.963 -3.209 6.965 1.00 0.00 C ATOM 0 H TRP A 23 -5.681 -2.042 -0.343 1.00 0.00 H new ATOM 0 HA TRP A 23 -7.187 -4.100 0.928 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -4.834 -3.161 1.441 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.601 -1.734 2.111 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.301 -4.926 2.973 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -4.912 -5.725 5.343 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.918 -1.529 4.004 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -6.725 -4.904 7.440 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.046 -1.516 6.200 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.465 -3.201 7.921 1.00 0.00 H new ATOM 379 N LEU A 24 -8.025 -1.027 1.815 1.00 0.00 N ATOM 380 CA LEU A 24 -9.076 -0.137 2.434 1.00 0.00 C ATOM 381 C LEU A 24 -10.288 -0.042 1.497 1.00 0.00 C ATOM 382 O LEU A 24 -11.412 -0.242 1.917 1.00 0.00 O ATOM 383 CB LEU A 24 -8.476 1.278 2.646 1.00 0.00 C ATOM 384 CG LEU A 24 -7.321 1.327 3.692 1.00 0.00 C ATOM 385 CD1 LEU A 24 -7.762 0.707 5.018 1.00 0.00 C ATOM 386 CD2 LEU A 24 -6.057 0.603 3.177 1.00 0.00 C ATOM 0 H LEU A 24 -7.188 -0.524 1.521 1.00 0.00 H new ATOM 0 HA LEU A 24 -9.393 -0.553 3.390 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.104 1.650 1.692 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -9.270 1.954 2.964 1.00 0.00 H new ATOM 0 HG LEU A 24 -7.076 2.377 3.851 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -6.940 0.752 5.732 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -8.616 1.259 5.412 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -8.046 -0.333 4.857 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.273 0.658 3.932 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -6.293 -0.442 2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -5.712 1.081 2.261 1.00 0.00 H new ATOM 398 N ARG A 25 -10.043 0.243 0.234 1.00 0.00 N ATOM 399 CA ARG A 25 -11.135 0.339 -0.807 1.00 0.00 C ATOM 400 C ARG A 25 -11.980 -0.964 -0.810 1.00 0.00 C ATOM 401 O ARG A 25 -13.186 -0.913 -0.966 1.00 0.00 O ATOM 402 CB ARG A 25 -10.468 0.587 -2.181 1.00 0.00 C ATOM 403 CG ARG A 25 -11.454 0.386 -3.350 1.00 0.00 C ATOM 404 CD ARG A 25 -10.818 -0.529 -4.406 1.00 0.00 C ATOM 405 NE ARG A 25 -10.536 -1.880 -3.814 1.00 0.00 N ATOM 406 CZ ARG A 25 -11.187 -2.932 -4.229 1.00 0.00 C ATOM 407 NH1 ARG A 25 -12.439 -3.103 -3.884 1.00 0.00 N ATOM 408 NH2 ARG A 25 -10.581 -3.812 -4.988 1.00 0.00 N ATOM 0 H ARG A 25 -9.107 0.418 -0.131 1.00 0.00 H new ATOM 0 HA ARG A 25 -11.812 1.164 -0.583 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.071 1.602 -2.213 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.622 -0.090 -2.300 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -12.382 -0.053 -2.985 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -11.709 1.348 -3.794 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -11.486 -0.630 -5.261 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.894 -0.084 -4.775 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.831 -1.976 -3.083 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.903 -2.414 -3.292 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.949 -3.925 -4.207 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.605 -3.673 -5.251 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -11.085 -4.636 -5.315 1.00 0.00 H new ATOM 422 N LYS A 26 -11.357 -2.113 -0.607 1.00 0.00 N ATOM 423 CA LYS A 26 -12.116 -3.408 -0.556 1.00 0.00 C ATOM 424 C LYS A 26 -12.714 -3.600 0.859 1.00 0.00 C ATOM 425 O LYS A 26 -13.801 -4.133 0.998 1.00 0.00 O ATOM 426 CB LYS A 26 -11.160 -4.570 -0.881 1.00 0.00 C ATOM 427 CG LYS A 26 -11.956 -5.832 -1.245 1.00 0.00 C ATOM 428 CD LYS A 26 -11.439 -7.032 -0.434 1.00 0.00 C ATOM 429 CE LYS A 26 -12.128 -7.086 0.941 1.00 0.00 C ATOM 430 NZ LYS A 26 -13.558 -7.502 0.791 1.00 0.00 N ATOM 0 H LYS A 26 -10.350 -2.204 -0.474 1.00 0.00 H new ATOM 0 HA LYS A 26 -12.925 -3.390 -1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.508 -4.292 -1.709 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.518 -4.772 -0.024 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -13.015 -5.675 -1.042 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.862 -6.036 -2.312 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.628 -7.957 -0.979 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.360 -6.954 -0.304 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -11.604 -7.788 1.590 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -12.075 -6.108 1.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -13.765 -8.277 1.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.178 -6.694 0.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.725 -7.825 -0.183 1.00 0.00 H new ATOM 444 N LYS A 27 -12.003 -3.170 1.901 1.00 0.00 N ATOM 445 CA LYS A 27 -12.498 -3.314 3.318 1.00 0.00 C ATOM 446 C LYS A 27 -13.744 -2.444 3.574 1.00 0.00 C ATOM 447 O LYS A 27 -14.634 -2.863 4.298 1.00 0.00 O ATOM 448 CB LYS A 27 -11.382 -2.915 4.302 1.00 0.00 C ATOM 449 CG LYS A 27 -11.365 -3.873 5.503 1.00 0.00 C ATOM 450 CD LYS A 27 -11.036 -5.315 5.056 1.00 0.00 C ATOM 451 CE LYS A 27 -9.539 -5.448 4.736 1.00 0.00 C ATOM 452 NZ LYS A 27 -9.328 -5.511 3.258 1.00 0.00 N ATOM 0 H LYS A 27 -11.091 -2.721 1.819 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.775 -4.357 3.471 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -10.417 -2.937 3.796 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.539 -1.892 4.646 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -10.627 -3.537 6.231 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -12.334 -3.855 6.001 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -11.310 -6.018 5.843 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -11.627 -5.574 4.177 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -8.995 -4.600 5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -9.138 -6.346 5.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.420 -5.977 3.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -10.100 -6.053 2.820 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -9.317 -4.547 2.868 1.00 0.00 H new ATOM 466 N LEU A 28 -13.828 -1.255 2.980 1.00 0.00 N ATOM 467 CA LEU A 28 -15.040 -0.381 3.184 1.00 0.00 C ATOM 468 C LEU A 28 -16.289 -1.060 2.578 1.00 0.00 C ATOM 469 O LEU A 28 -17.397 -0.831 3.032 1.00 0.00 O ATOM 470 CB LEU A 28 -14.830 1.028 2.582 1.00 0.00 C ATOM 471 CG LEU A 28 -14.691 0.979 1.049 1.00 0.00 C ATOM 472 CD1 LEU A 28 -16.049 1.241 0.385 1.00 0.00 C ATOM 473 CD2 LEU A 28 -13.703 2.057 0.601 1.00 0.00 C ATOM 0 H LEU A 28 -13.112 -0.862 2.369 1.00 0.00 H new ATOM 0 HA LEU A 28 -15.193 -0.255 4.256 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -15.671 1.667 2.851 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.936 1.479 3.014 1.00 0.00 H new ATOM 0 HG LEU A 28 -14.333 -0.008 0.756 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -15.937 1.204 -0.699 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -16.762 0.480 0.703 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -16.414 2.225 0.679 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.600 2.028 -0.484 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -14.072 3.037 0.904 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -12.732 1.876 1.063 1.00 0.00 H new ATOM 485 N GLN A 29 -16.100 -1.918 1.578 1.00 0.00 N ATOM 486 CA GLN A 29 -17.250 -2.660 0.948 1.00 0.00 C ATOM 487 C GLN A 29 -17.886 -3.652 1.950 1.00 0.00 C ATOM 488 O GLN A 29 -19.013 -4.084 1.765 1.00 0.00 O ATOM 489 CB GLN A 29 -16.756 -3.458 -0.272 1.00 0.00 C ATOM 490 CG GLN A 29 -15.984 -2.553 -1.249 1.00 0.00 C ATOM 491 CD GLN A 29 -15.571 -3.351 -2.496 1.00 0.00 C ATOM 492 OE1 GLN A 29 -14.964 -4.503 -2.367 1.00 0.00 O flip ATOM 493 NE2 GLN A 29 -15.795 -2.914 -3.605 1.00 0.00 N flip ATOM 0 H GLN A 29 -15.188 -2.132 1.174 1.00 0.00 H new ATOM 0 HA GLN A 29 -17.994 -1.923 0.646 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -16.113 -4.274 0.059 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -17.606 -3.910 -0.784 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -16.605 -1.706 -1.539 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -15.099 -2.147 -0.759 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -16.268 -2.017 -3.714 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -15.511 -3.444 -4.429 1.00 0.00 H new ATOM 502 N ASP A 30 -17.166 -4.010 2.990 1.00 0.00 N ATOM 503 CA ASP A 30 -17.671 -4.969 4.019 1.00 0.00 C ATOM 504 C ASP A 30 -18.166 -4.169 5.258 1.00 0.00 C ATOM 505 O ASP A 30 -18.651 -3.055 5.126 1.00 0.00 O ATOM 506 CB ASP A 30 -16.528 -5.954 4.407 1.00 0.00 C ATOM 507 CG ASP A 30 -15.651 -6.321 3.196 1.00 0.00 C ATOM 508 OD1 ASP A 30 -16.162 -6.935 2.273 1.00 0.00 O ATOM 509 OD2 ASP A 30 -14.482 -5.980 3.219 1.00 0.00 O ATOM 0 H ASP A 30 -16.223 -3.665 3.169 1.00 0.00 H new ATOM 0 HA ASP A 30 -18.505 -5.549 3.624 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -15.907 -5.503 5.181 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -16.959 -6.861 4.832 1.00 0.00 H new ATOM 514 N VAL A 31 -18.050 -4.732 6.452 1.00 0.00 N ATOM 515 CA VAL A 31 -18.507 -4.034 7.710 1.00 0.00 C ATOM 516 C VAL A 31 -17.287 -3.456 8.503 1.00 0.00 C ATOM 517 O VAL A 31 -17.339 -3.326 9.716 1.00 0.00 O ATOM 518 CB VAL A 31 -19.302 -5.064 8.550 1.00 0.00 C ATOM 519 CG1 VAL A 31 -18.346 -6.042 9.245 1.00 0.00 C ATOM 520 CG2 VAL A 31 -20.166 -4.348 9.600 1.00 0.00 C ATOM 0 H VAL A 31 -17.652 -5.658 6.607 1.00 0.00 H new ATOM 0 HA VAL A 31 -19.145 -3.184 7.468 1.00 0.00 H new ATOM 0 HB VAL A 31 -19.952 -5.623 7.877 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -18.921 -6.759 9.831 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -17.760 -6.573 8.495 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -17.676 -5.490 9.904 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -20.718 -5.086 10.182 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -19.525 -3.768 10.264 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -20.868 -3.681 9.100 1.00 0.00 H new ATOM 530 N HIS A 32 -16.206 -3.111 7.802 1.00 0.00 N ATOM 531 CA HIS A 32 -14.940 -2.525 8.417 1.00 0.00 C ATOM 532 C HIS A 32 -15.196 -1.679 9.698 1.00 0.00 C ATOM 533 O HIS A 32 -14.537 -1.885 10.704 1.00 0.00 O ATOM 534 CB HIS A 32 -14.212 -1.655 7.356 1.00 0.00 C ATOM 535 CG HIS A 32 -15.134 -0.598 6.761 1.00 0.00 C ATOM 536 ND1 HIS A 32 -16.441 -0.646 6.312 1.00 0.00 N flip ATOM 537 CD2 HIS A 32 -14.724 0.713 6.573 1.00 0.00 C flip ATOM 538 CE1 HIS A 32 -16.825 0.608 5.856 1.00 0.00 C flip ATOM 539 NE2 HIS A 32 -15.756 1.390 6.035 1.00 0.00 N flip ATOM 0 H HIS A 32 -16.150 -3.217 6.789 1.00 0.00 H new ATOM 0 HA HIS A 32 -14.323 -3.369 8.726 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -13.350 -1.169 7.814 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -13.832 -2.295 6.560 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -13.752 1.118 6.814 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -17.783 0.891 5.445 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -15.726 2.380 5.793 1.00 0.00 H new ATOM 547 N ASN A 33 -16.140 -0.745 9.669 1.00 0.00 N ATOM 548 CA ASN A 33 -16.440 0.101 10.878 1.00 0.00 C ATOM 549 C ASN A 33 -17.845 0.756 10.756 1.00 0.00 C ATOM 550 O ASN A 33 -18.065 1.855 11.249 1.00 0.00 O ATOM 551 CB ASN A 33 -15.350 1.186 11.003 1.00 0.00 C ATOM 552 CG ASN A 33 -14.865 1.270 12.453 1.00 0.00 C ATOM 553 OD1 ASN A 33 -15.249 2.161 13.182 1.00 0.00 O ATOM 554 ND2 ASN A 33 -14.030 0.374 12.909 1.00 0.00 N ATOM 0 H ASN A 33 -16.714 -0.537 8.852 1.00 0.00 H new ATOM 0 HA ASN A 33 -16.442 -0.526 11.770 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -14.514 0.952 10.343 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -15.746 2.151 10.686 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.704 0.425 13.874 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -13.705 -0.377 12.300 1.00 0.00 H new ATOM 561 N PHE A 34 -18.795 0.087 10.109 1.00 0.00 N ATOM 562 CA PHE A 34 -20.178 0.659 9.946 1.00 0.00 C ATOM 563 C PHE A 34 -21.223 -0.465 10.084 1.00 0.00 C ATOM 564 O PHE A 34 -22.045 -0.368 10.979 1.00 0.00 O ATOM 565 CB PHE A 34 -20.305 1.325 8.560 1.00 0.00 C ATOM 566 CG PHE A 34 -19.540 2.634 8.534 1.00 0.00 C ATOM 567 CD1 PHE A 34 -20.168 3.823 8.923 1.00 0.00 C ATOM 568 CD2 PHE A 34 -18.202 2.653 8.123 1.00 0.00 C ATOM 569 CE1 PHE A 34 -19.457 5.029 8.901 1.00 0.00 C ATOM 570 CE2 PHE A 34 -17.492 3.858 8.100 1.00 0.00 C ATOM 571 CZ PHE A 34 -18.120 5.046 8.488 1.00 0.00 C ATOM 572 OXT PHE A 34 -21.183 -1.404 9.298 1.00 0.00 O ATOM 0 H PHE A 34 -18.663 -0.833 9.689 1.00 0.00 H new ATOM 0 HA PHE A 34 -20.353 1.407 10.719 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -19.920 0.656 7.791 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -21.355 1.505 8.330 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -21.200 3.810 9.240 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -17.717 1.736 7.823 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -19.941 5.946 9.203 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -16.460 3.871 7.783 1.00 0.00 H new ATOM 0 HZ PHE A 34 -17.573 5.977 8.469 1.00 0.00 H new TER 582 PHE A 34