USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 293 hydrogens (31 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 NoAdj-H: A 8 NLE HN2 : A 8 NLE N : A 7 LEU C :(H bumps) USER MOD NoAdj-H: A 8 NLE H : A 8 NLE N : A 7 LEU C :(H bumps) USER MOD NoAdj-H: A 13 ORN HE2 : A 13 ORN NE : A 17 GLU CD :(H bumps) USER MOD NoAdj-H: A 13 ORN HE1 : A 13 ORN NE : A 17 GLU CD :(H bumps) USER MOD NoAdj-H: A 13 ORN H2 : A 13 ORN N : A 12 GLY C :(H bumps) USER MOD NoAdj-H: A 13 ORN H : A 13 ORN N : A 12 GLY C :(H bumps) USER MOD NoAdj-H: A 18 NLE HN2 : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD NoAdj-H: A 18 NLE H : A 18 NLE N : A 17 GLU C :(H bumps) USER MOD Single : A 1 SER N :NH3+ 148:sc= 0.198 (180deg=0.00616) USER MOD Single : A 1 SER OG : rot 180:sc= 0.115 USER MOD Single : A 3 SER OG : rot 180:sc= 0.0535 USER MOD Single : A 6 GLN : amide:sc= -0.0241 X(o=-0.024,f=-0.2) USER MOD Single : A 9 HIS : no HD1:sc= -1.66 X(o=-1.7,f=-1.5!) USER MOD Single : A 10 ASN : amide:sc= -1.39 K(o=-1.4,f=-0.06) USER MOD Single : A 14 HIS : no HD1:sc= -0.769 K(o=-0.77,f=-1.7) USER MOD Single : A 16 ASN : amide:sc= 0.0119 K(o=0.012,f=-1.8!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.25 K(o=-0.25,f=-1.3!) USER MOD Single : A 32 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 ASN : amide:sc= -0.0172 K(o=-0.017,f=-2.3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 9.340 17.810 -12.432 1.00 0.00 N ATOM 2 CA SER A 1 9.886 16.491 -12.005 1.00 0.00 C ATOM 3 C SER A 1 9.554 16.258 -10.529 1.00 0.00 C ATOM 4 O SER A 1 8.691 16.903 -9.969 1.00 0.00 O ATOM 5 CB SER A 1 11.403 16.482 -12.195 1.00 0.00 C ATOM 6 OG SER A 1 11.723 17.087 -13.441 1.00 0.00 O ATOM 0 H1 SER A 1 9.957 18.222 -13.161 1.00 0.00 H new ATOM 0 H2 SER A 1 8.384 17.681 -12.820 1.00 0.00 H new ATOM 0 H3 SER A 1 9.297 18.450 -11.613 1.00 0.00 H new ATOM 0 HA SER A 1 9.441 15.699 -12.608 1.00 0.00 H new ATOM 0 HB2 SER A 1 11.886 17.022 -11.381 1.00 0.00 H new ATOM 0 HB3 SER A 1 11.779 15.459 -12.167 1.00 0.00 H new ATOM 0 HG SER A 1 12.695 17.085 -13.566 1.00 0.00 H new ATOM 14 N VAL A 2 10.231 15.341 -9.894 1.00 0.00 N ATOM 15 CA VAL A 2 9.950 15.072 -8.455 1.00 0.00 C ATOM 16 C VAL A 2 10.943 14.032 -7.930 1.00 0.00 C ATOM 17 O VAL A 2 11.451 13.215 -8.672 1.00 0.00 O ATOM 18 CB VAL A 2 8.519 14.546 -8.304 1.00 0.00 C ATOM 19 CG1 VAL A 2 8.246 13.483 -9.370 1.00 0.00 C ATOM 20 CG2 VAL A 2 8.342 13.928 -6.913 1.00 0.00 C ATOM 0 H VAL A 2 10.965 14.767 -10.308 1.00 0.00 H new ATOM 0 HA VAL A 2 10.056 15.993 -7.882 1.00 0.00 H new ATOM 0 HB VAL A 2 7.818 15.372 -8.427 1.00 0.00 H new ATOM 0 HG11 VAL A 2 7.227 13.111 -9.260 1.00 0.00 H new ATOM 0 HG12 VAL A 2 8.367 13.922 -10.361 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.949 12.658 -9.250 1.00 0.00 H new ATOM 0 HG21 VAL A 2 7.323 13.555 -6.808 1.00 0.00 H new ATOM 0 HG22 VAL A 2 9.045 13.104 -6.789 1.00 0.00 H new ATOM 0 HG23 VAL A 2 8.531 14.685 -6.152 1.00 0.00 H new ATOM 30 N SER A 3 11.223 14.057 -6.655 1.00 0.00 N ATOM 31 CA SER A 3 12.181 13.070 -6.084 1.00 0.00 C ATOM 32 C SER A 3 11.694 11.653 -6.391 1.00 0.00 C ATOM 33 O SER A 3 10.819 11.131 -5.730 1.00 0.00 O ATOM 34 CB SER A 3 12.271 13.262 -4.570 1.00 0.00 C ATOM 35 OG SER A 3 12.177 14.648 -4.265 1.00 0.00 O ATOM 0 H SER A 3 10.830 14.718 -5.985 1.00 0.00 H new ATOM 0 HA SER A 3 13.165 13.221 -6.527 1.00 0.00 H new ATOM 0 HB2 SER A 3 11.470 12.714 -4.074 1.00 0.00 H new ATOM 0 HB3 SER A 3 13.212 12.859 -4.196 1.00 0.00 H new ATOM 0 HG SER A 3 12.233 14.774 -3.295 1.00 0.00 H new ATOM 41 N GLU A 4 12.253 11.028 -7.391 1.00 0.00 N ATOM 42 CA GLU A 4 11.819 9.646 -7.738 1.00 0.00 C ATOM 43 C GLU A 4 12.618 8.637 -6.911 1.00 0.00 C ATOM 44 O GLU A 4 12.135 7.572 -6.579 1.00 0.00 O ATOM 45 CB GLU A 4 12.064 9.391 -9.228 1.00 0.00 C ATOM 46 CG GLU A 4 11.582 10.594 -10.041 1.00 0.00 C ATOM 47 CD GLU A 4 12.785 11.311 -10.656 1.00 0.00 C ATOM 48 OE1 GLU A 4 13.425 10.724 -11.513 1.00 0.00 O ATOM 49 OE2 GLU A 4 13.046 12.435 -10.260 1.00 0.00 O ATOM 0 H GLU A 4 12.990 11.414 -7.981 1.00 0.00 H new ATOM 0 HA GLU A 4 10.757 9.535 -7.520 1.00 0.00 H new ATOM 0 HB2 GLU A 4 13.125 9.219 -9.408 1.00 0.00 H new ATOM 0 HB3 GLU A 4 11.537 8.491 -9.545 1.00 0.00 H new ATOM 0 HG2 GLU A 4 10.901 10.266 -10.826 1.00 0.00 H new ATOM 0 HG3 GLU A 4 11.025 11.279 -9.401 1.00 0.00 H new ATOM 56 N ILE A 5 13.837 8.960 -6.577 1.00 0.00 N ATOM 57 CA ILE A 5 14.662 8.014 -5.773 1.00 0.00 C ATOM 58 C ILE A 5 14.550 8.365 -4.289 1.00 0.00 C ATOM 59 O ILE A 5 15.430 8.073 -3.504 1.00 0.00 O ATOM 60 CB ILE A 5 16.126 8.111 -6.205 1.00 0.00 C ATOM 61 CG1 ILE A 5 16.199 8.326 -7.719 1.00 0.00 C ATOM 62 CG2 ILE A 5 16.850 6.814 -5.838 1.00 0.00 C ATOM 63 CD1 ILE A 5 15.419 7.221 -8.433 1.00 0.00 C ATOM 0 H ILE A 5 14.297 9.836 -6.825 1.00 0.00 H new ATOM 0 HA ILE A 5 14.300 6.999 -5.936 1.00 0.00 H new ATOM 0 HB ILE A 5 16.601 8.950 -5.697 1.00 0.00 H new ATOM 0 HG12 ILE A 5 15.787 9.301 -7.978 1.00 0.00 H new ATOM 0 HG13 ILE A 5 17.238 8.322 -8.047 1.00 0.00 H new ATOM 0 HG21 ILE A 5 17.894 6.881 -6.145 1.00 0.00 H new ATOM 0 HG22 ILE A 5 16.798 6.661 -4.760 1.00 0.00 H new ATOM 0 HG23 ILE A 5 16.375 5.975 -6.347 1.00 0.00 H new ATOM 0 HD11 ILE A 5 15.472 7.376 -9.511 1.00 0.00 H new ATOM 0 HD12 ILE A 5 15.851 6.252 -8.184 1.00 0.00 H new ATOM 0 HD13 ILE A 5 14.377 7.247 -8.114 1.00 0.00 H new ATOM 75 N GLN A 6 13.474 8.985 -3.896 1.00 0.00 N ATOM 76 CA GLN A 6 13.306 9.347 -2.461 1.00 0.00 C ATOM 77 C GLN A 6 12.711 8.155 -1.714 1.00 0.00 C ATOM 78 O GLN A 6 13.015 7.918 -0.562 1.00 0.00 O ATOM 79 CB GLN A 6 12.367 10.551 -2.345 1.00 0.00 C ATOM 80 CG GLN A 6 12.115 10.871 -0.869 1.00 0.00 C ATOM 81 CD GLN A 6 12.652 12.269 -0.552 1.00 0.00 C ATOM 82 OE1 GLN A 6 13.755 12.609 -0.932 1.00 0.00 O ATOM 83 NE2 GLN A 6 11.913 13.099 0.132 1.00 0.00 N ATOM 0 H GLN A 6 12.703 9.257 -4.506 1.00 0.00 H new ATOM 0 HA GLN A 6 14.273 9.605 -2.028 1.00 0.00 H new ATOM 0 HB2 GLN A 6 12.805 11.415 -2.844 1.00 0.00 H new ATOM 0 HB3 GLN A 6 11.423 10.338 -2.847 1.00 0.00 H new ATOM 0 HG2 GLN A 6 11.048 10.822 -0.652 1.00 0.00 H new ATOM 0 HG3 GLN A 6 12.604 10.130 -0.236 1.00 0.00 H new ATOM 0 HE21 GLN A 6 10.987 12.814 0.451 1.00 0.00 H new ATOM 0 HE22 GLN A 6 12.261 14.033 0.348 1.00 0.00 H new ATOM 92 N LEU A 7 11.870 7.395 -2.361 1.00 0.00 N ATOM 93 CA LEU A 7 11.269 6.216 -1.680 1.00 0.00 C ATOM 94 C LEU A 7 12.334 5.141 -1.495 1.00 0.00 C ATOM 95 O LEU A 7 12.157 4.183 -0.769 1.00 0.00 O ATOM 96 CB LEU A 7 10.105 5.677 -2.511 1.00 0.00 C ATOM 97 CG LEU A 7 8.804 6.312 -2.018 1.00 0.00 C ATOM 98 CD1 LEU A 7 8.496 5.805 -0.608 1.00 0.00 C ATOM 99 CD2 LEU A 7 8.963 7.834 -1.985 1.00 0.00 C ATOM 0 H LEU A 7 11.575 7.539 -3.327 1.00 0.00 H new ATOM 0 HA LEU A 7 10.890 6.511 -0.702 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.259 5.904 -3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 7 10.051 4.592 -2.424 1.00 0.00 H new ATOM 0 HG LEU A 7 7.989 6.044 -2.690 1.00 0.00 H new ATOM 0 HD11 LEU A 7 7.569 6.256 -0.254 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.388 4.721 -0.627 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.311 6.077 0.063 1.00 0.00 H new ATOM 0 HD21 LEU A 7 8.037 8.289 -1.634 1.00 0.00 H new ATOM 0 HD22 LEU A 7 9.777 8.100 -1.310 1.00 0.00 H new ATOM 0 HD23 LEU A 7 9.189 8.198 -2.987 1.00 0.00 H new HETATM 111 N NLE A 8 13.445 5.317 -2.132 1.00 0.00 N HETATM 112 CA NLE A 8 14.558 4.340 -1.996 1.00 0.00 C HETATM 113 C NLE A 8 15.431 4.771 -0.818 1.00 0.00 C HETATM 114 O NLE A 8 16.213 4.007 -0.288 1.00 0.00 O HETATM 115 CB NLE A 8 15.399 4.336 -3.274 1.00 0.00 C HETATM 116 CG NLE A 8 16.160 3.014 -3.372 1.00 0.00 C HETATM 117 CD NLE A 8 16.699 2.834 -4.792 1.00 0.00 C HETATM 118 CE NLE A 8 17.950 1.954 -4.753 1.00 0.00 C HETATM 0 HG3 NLE A 8 16.982 3.003 -2.656 1.00 0.00 H new HETATM 0 HG2 NLE A 8 15.502 2.184 -3.115 1.00 0.00 H new HETATM 0 HE3 NLE A 8 18.710 2.429 -4.133 1.00 0.00 H new HETATM 0 HE2 NLE A 8 17.697 0.980 -4.334 1.00 0.00 H new HETATM 0 HE1 NLE A 8 18.336 1.825 -5.764 1.00 0.00 H new HETATM 0 HD3 NLE A 8 15.939 2.377 -5.426 1.00 0.00 H new HETATM 0 HD2 NLE A 8 16.937 3.804 -5.228 1.00 0.00 H new HETATM 0 HB3 NLE A 8 14.758 4.465 -4.146 1.00 0.00 H new HETATM 0 HB2 NLE A 8 16.098 5.172 -3.266 1.00 0.00 H new HETATM 0 HA NLE A 8 14.160 3.339 -1.829 1.00 0.00 H new ATOM 130 N HIS A 9 15.293 6.005 -0.413 1.00 0.00 N ATOM 131 CA HIS A 9 16.094 6.528 0.724 1.00 0.00 C ATOM 132 C HIS A 9 15.474 6.042 2.045 1.00 0.00 C ATOM 133 O HIS A 9 15.984 6.307 3.116 1.00 0.00 O ATOM 134 CB HIS A 9 16.102 8.073 0.634 1.00 0.00 C ATOM 135 CG HIS A 9 15.374 8.698 1.800 1.00 0.00 C ATOM 136 ND1 HIS A 9 16.011 8.993 2.994 1.00 0.00 N ATOM 137 CD2 HIS A 9 14.065 9.078 1.968 1.00 0.00 C ATOM 138 CE1 HIS A 9 15.094 9.526 3.821 1.00 0.00 C ATOM 139 NE2 HIS A 9 13.891 9.601 3.246 1.00 0.00 N ATOM 0 H HIS A 9 14.650 6.679 -0.829 1.00 0.00 H new ATOM 0 HA HIS A 9 17.121 6.166 0.685 1.00 0.00 H new ATOM 0 HB2 HIS A 9 17.131 8.432 0.611 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.634 8.387 -0.299 1.00 0.00 H new ATOM 0 HD2 HIS A 9 13.289 8.985 1.222 1.00 0.00 H new ATOM 0 HE1 HIS A 9 15.305 9.854 4.828 1.00 0.00 H new ATOM 0 HE2 HIS A 9 13.030 9.964 3.655 1.00 0.00 H new ATOM 147 N ASN A 10 14.374 5.342 1.974 1.00 0.00 N ATOM 148 CA ASN A 10 13.718 4.852 3.219 1.00 0.00 C ATOM 149 C ASN A 10 14.351 3.527 3.653 1.00 0.00 C ATOM 150 O ASN A 10 14.662 3.329 4.811 1.00 0.00 O ATOM 151 CB ASN A 10 12.225 4.644 2.954 1.00 0.00 C ATOM 152 CG ASN A 10 11.555 5.998 2.717 1.00 0.00 C ATOM 153 OD1 ASN A 10 10.746 6.436 3.510 1.00 0.00 O ATOM 154 ND2 ASN A 10 11.859 6.685 1.649 1.00 0.00 N ATOM 0 H ASN A 10 13.901 5.088 1.106 1.00 0.00 H new ATOM 0 HA ASN A 10 13.851 5.588 4.012 1.00 0.00 H new ATOM 0 HB2 ASN A 10 12.085 4.000 2.086 1.00 0.00 H new ATOM 0 HB3 ASN A 10 11.761 4.140 3.802 1.00 0.00 H new ATOM 0 HD21 ASN A 10 11.417 7.589 1.481 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.538 6.318 0.983 1.00 0.00 H new ATOM 161 N LEU A 11 14.539 2.615 2.738 1.00 0.00 N ATOM 162 CA LEU A 11 15.146 1.304 3.108 1.00 0.00 C ATOM 163 C LEU A 11 16.661 1.354 2.893 1.00 0.00 C ATOM 164 O LEU A 11 17.432 1.017 3.770 1.00 0.00 O ATOM 165 CB LEU A 11 14.547 0.200 2.236 1.00 0.00 C ATOM 166 CG LEU A 11 13.575 -0.636 3.069 1.00 0.00 C ATOM 167 CD1 LEU A 11 12.354 0.211 3.429 1.00 0.00 C ATOM 168 CD2 LEU A 11 13.130 -1.857 2.261 1.00 0.00 C ATOM 0 H LEU A 11 14.299 2.720 1.752 1.00 0.00 H new ATOM 0 HA LEU A 11 14.937 1.096 4.157 1.00 0.00 H new ATOM 0 HB2 LEU A 11 14.029 0.637 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 11 15.339 -0.434 1.837 1.00 0.00 H new ATOM 0 HG LEU A 11 14.070 -0.966 3.982 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.660 -0.384 4.023 1.00 0.00 H new ATOM 0 HD12 LEU A 11 12.671 1.080 4.005 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.859 0.542 2.516 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.437 -2.453 2.855 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.635 -1.528 1.347 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.001 -2.461 2.005 1.00 0.00 H new ATOM 180 N GLY A 12 17.094 1.764 1.733 1.00 0.00 N ATOM 181 CA GLY A 12 18.559 1.824 1.465 1.00 0.00 C ATOM 182 C GLY A 12 19.014 0.499 0.852 1.00 0.00 C ATOM 183 O GLY A 12 20.183 0.168 0.860 1.00 0.00 O ATOM 0 H GLY A 12 16.498 2.060 0.960 1.00 0.00 H new ATOM 0 HA2 GLY A 12 18.783 2.648 0.787 1.00 0.00 H new ATOM 0 HA3 GLY A 12 19.102 2.016 2.390 1.00 0.00 H new HETATM 187 N ORN A 13 18.093 -0.260 0.322 1.00 0.00 N HETATM 188 CA ORN A 13 18.454 -1.569 -0.296 1.00 0.00 C HETATM 189 CB ORN A 13 19.069 -1.334 -1.680 1.00 0.00 C HETATM 190 CG ORN A 13 20.457 -0.705 -1.534 1.00 0.00 C HETATM 191 CD ORN A 13 21.218 -0.838 -2.856 1.00 0.00 C HETATM 192 NE ORN A 13 22.345 -1.799 -2.685 1.00 0.00 N HETATM 193 C ORN A 13 19.455 -2.310 0.593 1.00 0.00 C HETATM 194 O ORN A 13 20.267 -3.078 0.118 1.00 0.00 O HETATM 0 HG3 ORN A 13 20.365 0.346 -1.259 1.00 0.00 H new HETATM 0 HG2 ORN A 13 21.009 -1.197 -0.733 1.00 0.00 H new HETATM 0 HD3 ORN A 13 20.546 -1.184 -3.642 1.00 0.00 H new HETATM 0 HD2 ORN A 13 21.599 0.134 -3.168 1.00 0.00 H new HETATM 0 HB3 ORN A 13 19.143 -2.278 -2.220 1.00 0.00 H new HETATM 0 HB2 ORN A 13 18.424 -0.681 -2.268 1.00 0.00 H new HETATM 0 HA ORN A 13 17.553 -2.174 -0.398 1.00 0.00 H new ATOM 204 N HIS A 14 19.403 -2.090 1.880 1.00 0.00 N ATOM 205 CA HIS A 14 20.346 -2.785 2.796 1.00 0.00 C ATOM 206 C HIS A 14 21.740 -2.176 2.652 1.00 0.00 C ATOM 207 O HIS A 14 22.198 -1.888 1.564 1.00 0.00 O ATOM 208 CB HIS A 14 20.391 -4.276 2.458 1.00 0.00 C ATOM 209 CG HIS A 14 18.988 -4.785 2.272 1.00 0.00 C ATOM 210 ND1 HIS A 14 18.504 -5.188 1.037 1.00 0.00 N ATOM 211 CD2 HIS A 14 17.950 -4.959 3.155 1.00 0.00 C ATOM 212 CE1 HIS A 14 17.228 -5.580 1.209 1.00 0.00 C ATOM 213 NE2 HIS A 14 16.840 -5.461 2.481 1.00 0.00 N ATOM 0 H HIS A 14 18.745 -1.457 2.335 1.00 0.00 H new ATOM 0 HA HIS A 14 20.006 -2.665 3.825 1.00 0.00 H new ATOM 0 HB2 HIS A 14 20.972 -4.438 1.550 1.00 0.00 H new ATOM 0 HB3 HIS A 14 20.887 -4.827 3.257 1.00 0.00 H new ATOM 0 HD2 HIS A 14 17.989 -4.740 4.212 1.00 0.00 H new ATOM 0 HE1 HIS A 14 16.595 -5.946 0.415 1.00 0.00 H new ATOM 0 HE2 HIS A 14 15.927 -5.689 2.874 1.00 0.00 H new ATOM 221 N LEU A 15 22.407 -1.969 3.749 1.00 0.00 N ATOM 222 CA LEU A 15 23.770 -1.366 3.703 1.00 0.00 C ATOM 223 C LEU A 15 24.825 -2.451 3.464 1.00 0.00 C ATOM 224 O LEU A 15 25.948 -2.341 3.915 1.00 0.00 O ATOM 225 CB LEU A 15 24.052 -0.671 5.035 1.00 0.00 C ATOM 226 CG LEU A 15 23.689 -1.613 6.184 1.00 0.00 C ATOM 227 CD1 LEU A 15 24.880 -1.745 7.134 1.00 0.00 C ATOM 228 CD2 LEU A 15 22.488 -1.047 6.947 1.00 0.00 C ATOM 0 H LEU A 15 22.066 -2.192 4.684 1.00 0.00 H new ATOM 0 HA LEU A 15 23.815 -0.646 2.886 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.104 -0.392 5.097 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.473 0.250 5.108 1.00 0.00 H new ATOM 0 HG LEU A 15 23.436 -2.594 5.782 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.620 -2.416 7.952 1.00 0.00 H new ATOM 0 HD12 LEU A 15 25.735 -2.148 6.592 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.135 -0.765 7.536 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.228 -1.718 7.766 1.00 0.00 H new ATOM 0 HD22 LEU A 15 22.741 -0.066 7.348 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.638 -0.954 6.271 1.00 0.00 H new ATOM 240 N ASN A 16 24.485 -3.492 2.752 1.00 0.00 N ATOM 241 CA ASN A 16 25.483 -4.566 2.485 1.00 0.00 C ATOM 242 C ASN A 16 26.347 -4.159 1.291 1.00 0.00 C ATOM 243 O ASN A 16 27.402 -4.712 1.053 1.00 0.00 O ATOM 244 CB ASN A 16 24.759 -5.875 2.166 1.00 0.00 C ATOM 245 CG ASN A 16 25.752 -7.036 2.241 1.00 0.00 C ATOM 246 OD1 ASN A 16 26.040 -7.671 1.245 1.00 0.00 O ATOM 247 ND2 ASN A 16 26.293 -7.341 3.389 1.00 0.00 N ATOM 0 H ASN A 16 23.562 -3.644 2.345 1.00 0.00 H new ATOM 0 HA ASN A 16 26.111 -4.708 3.365 1.00 0.00 H new ATOM 0 HB2 ASN A 16 23.943 -6.034 2.871 1.00 0.00 H new ATOM 0 HB3 ASN A 16 24.315 -5.825 1.172 1.00 0.00 H new ATOM 0 HD21 ASN A 16 26.958 -8.112 3.451 1.00 0.00 H new ATOM 0 HD22 ASN A 16 26.051 -6.808 4.224 1.00 0.00 H new ATOM 254 N GLU A 17 25.902 -3.189 0.540 1.00 0.00 N ATOM 255 CA GLU A 17 26.685 -2.733 -0.641 1.00 0.00 C ATOM 256 C GLU A 17 27.930 -1.984 -0.165 1.00 0.00 C ATOM 257 O GLU A 17 29.000 -2.112 -0.725 1.00 0.00 O ATOM 258 CB GLU A 17 25.819 -1.796 -1.486 1.00 0.00 C ATOM 259 CG GLU A 17 24.508 -2.499 -1.838 1.00 0.00 C ATOM 260 CD GLU A 17 23.387 -1.466 -1.973 1.00 0.00 C ATOM 261 OE1 GLU A 17 23.465 -0.378 -1.438 1.00 0.00 O ATOM 0 H GLU A 17 25.025 -2.691 0.695 1.00 0.00 H new ATOM 0 HA GLU A 17 26.985 -3.594 -1.239 1.00 0.00 H new ATOM 0 HB2 GLU A 17 25.616 -0.876 -0.937 1.00 0.00 H new ATOM 0 HB3 GLU A 17 26.349 -1.514 -2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 17 24.620 -3.052 -2.771 1.00 0.00 H new ATOM 0 HG3 GLU A 17 24.255 -3.225 -1.065 1.00 0.00 H new HETATM 268 N NLE A 18 27.792 -1.197 0.865 1.00 0.00 N HETATM 269 CA NLE A 18 28.960 -0.429 1.384 1.00 0.00 C HETATM 270 C NLE A 18 29.583 -1.175 2.568 1.00 0.00 C HETATM 271 O NLE A 18 30.171 -0.579 3.448 1.00 0.00 O HETATM 272 CB NLE A 18 28.491 0.952 1.847 1.00 0.00 C HETATM 273 CG NLE A 18 29.695 1.887 1.978 1.00 0.00 C HETATM 274 CD NLE A 18 29.228 3.340 1.876 1.00 0.00 C HETATM 275 CE NLE A 18 29.959 4.033 0.724 1.00 0.00 C HETATM 0 HG3 NLE A 18 30.195 1.721 2.932 1.00 0.00 H new HETATM 0 HG2 NLE A 18 30.422 1.672 1.195 1.00 0.00 H new HETATM 0 HE3 NLE A 18 31.033 4.010 0.908 1.00 0.00 H new HETATM 0 HE2 NLE A 18 29.740 3.515 -0.210 1.00 0.00 H new HETATM 0 HE1 NLE A 18 29.626 5.068 0.652 1.00 0.00 H new HETATM 0 HD3 NLE A 18 28.151 3.376 1.711 1.00 0.00 H new HETATM 0 HD2 NLE A 18 29.425 3.863 2.812 1.00 0.00 H new HETATM 0 HB3 NLE A 18 27.776 1.362 1.134 1.00 0.00 H new HETATM 0 HB2 NLE A 18 27.976 0.870 2.804 1.00 0.00 H new HETATM 0 HA NLE A 18 29.702 -0.321 0.593 1.00 0.00 H new ATOM 287 N GLU A 19 29.457 -2.474 2.598 1.00 0.00 N ATOM 288 CA GLU A 19 30.042 -3.253 3.728 1.00 0.00 C ATOM 289 C GLU A 19 31.499 -3.607 3.412 1.00 0.00 C ATOM 290 O GLU A 19 32.412 -3.189 4.097 1.00 0.00 O ATOM 291 CB GLU A 19 29.238 -4.540 3.929 1.00 0.00 C ATOM 292 CG GLU A 19 29.298 -4.957 5.400 1.00 0.00 C ATOM 293 CD GLU A 19 28.532 -3.944 6.251 1.00 0.00 C ATOM 294 OE1 GLU A 19 28.097 -2.946 5.700 1.00 0.00 O ATOM 295 OE2 GLU A 19 28.391 -4.184 7.439 1.00 0.00 O ATOM 0 H GLU A 19 28.975 -3.029 1.891 1.00 0.00 H new ATOM 0 HA GLU A 19 30.005 -2.653 4.637 1.00 0.00 H new ATOM 0 HB2 GLU A 19 28.202 -4.385 3.626 1.00 0.00 H new ATOM 0 HB3 GLU A 19 29.639 -5.334 3.299 1.00 0.00 H new ATOM 0 HG2 GLU A 19 28.868 -5.951 5.525 1.00 0.00 H new ATOM 0 HG3 GLU A 19 30.335 -5.014 5.730 1.00 0.00 H new ATOM 302 N ARG A 20 31.720 -4.371 2.378 1.00 0.00 N ATOM 303 CA ARG A 20 33.115 -4.753 2.009 1.00 0.00 C ATOM 304 C ARG A 20 33.685 -3.708 1.064 1.00 0.00 C ATOM 305 O ARG A 20 34.797 -3.292 1.232 1.00 0.00 O ATOM 306 CB ARG A 20 33.106 -6.136 1.354 1.00 0.00 C ATOM 307 CG ARG A 20 32.076 -7.021 2.065 1.00 0.00 C ATOM 308 CD ARG A 20 31.920 -8.344 1.314 1.00 0.00 C ATOM 309 NE ARG A 20 31.152 -9.305 2.157 1.00 0.00 N ATOM 310 CZ ARG A 20 29.860 -9.424 2.005 1.00 0.00 C ATOM 311 NH1 ARG A 20 29.107 -8.360 1.948 1.00 0.00 N ATOM 312 NH2 ARG A 20 29.321 -10.609 1.913 1.00 0.00 N ATOM 0 H ARG A 20 30.993 -4.749 1.770 1.00 0.00 H new ATOM 0 HA ARG A 20 33.742 -4.797 2.899 1.00 0.00 H new ATOM 0 HB2 ARG A 20 32.860 -6.049 0.296 1.00 0.00 H new ATOM 0 HB3 ARG A 20 34.096 -6.588 1.415 1.00 0.00 H new ATOM 0 HG2 ARG A 20 32.392 -7.210 3.091 1.00 0.00 H new ATOM 0 HG3 ARG A 20 31.116 -6.507 2.117 1.00 0.00 H new ATOM 0 HD2 ARG A 20 31.403 -8.179 0.368 1.00 0.00 H new ATOM 0 HD3 ARG A 20 32.900 -8.756 1.074 1.00 0.00 H new ATOM 0 HE ARG A 20 31.637 -9.871 2.854 1.00 0.00 H new ATOM 0 HH11 ARG A 20 29.527 -7.433 2.022 1.00 0.00 H new ATOM 0 HH12 ARG A 20 28.098 -8.455 1.829 1.00 0.00 H new ATOM 0 HH21 ARG A 20 29.908 -11.442 1.960 1.00 0.00 H new ATOM 0 HH22 ARG A 20 28.312 -10.703 1.794 1.00 0.00 H new ATOM 326 N VAL A 21 32.940 -3.212 0.108 1.00 0.00 N ATOM 327 CA VAL A 21 33.522 -2.135 -0.758 1.00 0.00 C ATOM 328 C VAL A 21 34.233 -1.153 0.179 1.00 0.00 C ATOM 329 O VAL A 21 35.213 -0.521 -0.165 1.00 0.00 O ATOM 330 CB VAL A 21 32.412 -1.421 -1.529 1.00 0.00 C ATOM 331 CG1 VAL A 21 33.031 -0.430 -2.517 1.00 0.00 C ATOM 332 CG2 VAL A 21 31.585 -2.454 -2.294 1.00 0.00 C ATOM 0 H VAL A 21 31.984 -3.493 -0.108 1.00 0.00 H new ATOM 0 HA VAL A 21 34.216 -2.551 -1.489 1.00 0.00 H new ATOM 0 HB VAL A 21 31.771 -0.882 -0.831 1.00 0.00 H new ATOM 0 HG11 VAL A 21 32.239 0.079 -3.066 1.00 0.00 H new ATOM 0 HG12 VAL A 21 33.624 0.304 -1.972 1.00 0.00 H new ATOM 0 HG13 VAL A 21 33.671 -0.966 -3.217 1.00 0.00 H new ATOM 0 HG21 VAL A 21 30.792 -1.949 -2.845 1.00 0.00 H new ATOM 0 HG22 VAL A 21 32.228 -2.990 -2.992 1.00 0.00 H new ATOM 0 HG23 VAL A 21 31.145 -3.161 -1.591 1.00 0.00 H new ATOM 342 N GLU A 22 33.755 -1.092 1.396 1.00 0.00 N ATOM 343 CA GLU A 22 34.384 -0.241 2.435 1.00 0.00 C ATOM 344 C GLU A 22 35.759 -0.813 2.757 1.00 0.00 C ATOM 345 O GLU A 22 36.784 -0.188 2.574 1.00 0.00 O ATOM 346 CB GLU A 22 33.503 -0.304 3.712 1.00 0.00 C ATOM 347 CG GLU A 22 34.337 -0.656 4.973 1.00 0.00 C ATOM 348 CD GLU A 22 33.632 -0.125 6.222 1.00 0.00 C ATOM 349 OE1 GLU A 22 32.435 -0.330 6.336 1.00 0.00 O ATOM 350 OE2 GLU A 22 34.303 0.477 7.045 1.00 0.00 O ATOM 0 H GLU A 22 32.936 -1.611 1.714 1.00 0.00 H new ATOM 0 HA GLU A 22 34.477 0.788 2.089 1.00 0.00 H new ATOM 0 HB2 GLU A 22 33.009 0.656 3.860 1.00 0.00 H new ATOM 0 HB3 GLU A 22 32.719 -1.049 3.576 1.00 0.00 H new ATOM 0 HG2 GLU A 22 34.464 -1.736 5.047 1.00 0.00 H new ATOM 0 HG3 GLU A 22 35.334 -0.222 4.894 1.00 0.00 H new ATOM 357 N TRP A 23 35.750 -1.995 3.296 1.00 0.00 N ATOM 358 CA TRP A 23 36.997 -2.648 3.717 1.00 0.00 C ATOM 359 C TRP A 23 37.814 -2.995 2.489 1.00 0.00 C ATOM 360 O TRP A 23 38.968 -2.637 2.383 1.00 0.00 O ATOM 361 CB TRP A 23 36.611 -3.857 4.592 1.00 0.00 C ATOM 362 CG TRP A 23 36.447 -5.156 3.853 1.00 0.00 C ATOM 363 CD1 TRP A 23 35.335 -5.917 3.888 1.00 0.00 C ATOM 364 CD2 TRP A 23 37.404 -5.888 3.055 1.00 0.00 C ATOM 365 NE1 TRP A 23 35.556 -7.077 3.166 1.00 0.00 N ATOM 366 CE2 TRP A 23 36.825 -7.105 2.634 1.00 0.00 C ATOM 367 CE3 TRP A 23 38.699 -5.607 2.669 1.00 0.00 C ATOM 368 CZ2 TRP A 23 37.535 -8.021 1.857 1.00 0.00 C ATOM 369 CZ3 TRP A 23 39.430 -6.513 1.882 1.00 0.00 C ATOM 370 CH2 TRP A 23 38.849 -7.726 1.482 1.00 0.00 C ATOM 0 H TRP A 23 34.906 -2.543 3.463 1.00 0.00 H new ATOM 0 HA TRP A 23 37.634 -2.001 4.319 1.00 0.00 H new ATOM 0 HB2 TRP A 23 37.374 -3.988 5.360 1.00 0.00 H new ATOM 0 HB3 TRP A 23 35.677 -3.630 5.106 1.00 0.00 H new ATOM 0 HD1 TRP A 23 34.418 -5.662 4.398 1.00 0.00 H new ATOM 0 HE1 TRP A 23 34.865 -7.818 3.044 1.00 0.00 H new ATOM 0 HE3 TRP A 23 39.157 -4.678 2.976 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 37.074 -8.948 1.549 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 40.441 -6.275 1.585 1.00 0.00 H new ATOM 0 HH2 TRP A 23 39.414 -8.428 0.887 1.00 0.00 H new ATOM 381 N LEU A 24 37.223 -3.673 1.566 1.00 0.00 N ATOM 382 CA LEU A 24 37.922 -4.043 0.309 1.00 0.00 C ATOM 383 C LEU A 24 38.919 -2.947 -0.096 1.00 0.00 C ATOM 384 O LEU A 24 39.944 -3.216 -0.690 1.00 0.00 O ATOM 385 CB LEU A 24 36.865 -4.173 -0.796 1.00 0.00 C ATOM 386 CG LEU A 24 36.627 -5.638 -1.159 1.00 0.00 C ATOM 387 CD1 LEU A 24 37.962 -6.347 -1.377 1.00 0.00 C ATOM 388 CD2 LEU A 24 35.856 -6.314 -0.025 1.00 0.00 C ATOM 0 H LEU A 24 36.258 -3.998 1.625 1.00 0.00 H new ATOM 0 HA LEU A 24 38.465 -4.977 0.455 1.00 0.00 H new ATOM 0 HB2 LEU A 24 35.930 -3.721 -0.465 1.00 0.00 H new ATOM 0 HB3 LEU A 24 37.189 -3.624 -1.680 1.00 0.00 H new ATOM 0 HG LEU A 24 36.048 -5.696 -2.081 1.00 0.00 H new ATOM 0 HD11 LEU A 24 37.782 -7.391 -1.635 1.00 0.00 H new ATOM 0 HD12 LEU A 24 38.504 -5.861 -2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 24 38.554 -6.296 -0.463 1.00 0.00 H new ATOM 0 HD21 LEU A 24 35.682 -7.360 -0.276 1.00 0.00 H new ATOM 0 HD22 LEU A 24 36.436 -6.254 0.896 1.00 0.00 H new ATOM 0 HD23 LEU A 24 34.899 -5.811 0.115 1.00 0.00 H new ATOM 400 N ARG A 25 38.616 -1.710 0.205 1.00 0.00 N ATOM 401 CA ARG A 25 39.533 -0.597 -0.178 1.00 0.00 C ATOM 402 C ARG A 25 40.568 -0.342 0.929 1.00 0.00 C ATOM 403 O ARG A 25 41.727 -0.096 0.654 1.00 0.00 O ATOM 404 CB ARG A 25 38.704 0.673 -0.414 1.00 0.00 C ATOM 405 CG ARG A 25 39.614 1.905 -0.397 1.00 0.00 C ATOM 406 CD ARG A 25 40.746 1.723 -1.409 1.00 0.00 C ATOM 407 NE ARG A 25 41.706 2.857 -1.288 1.00 0.00 N ATOM 408 CZ ARG A 25 41.767 3.765 -2.225 1.00 0.00 C ATOM 409 NH1 ARG A 25 41.997 3.414 -3.460 1.00 0.00 N ATOM 410 NH2 ARG A 25 41.598 5.024 -1.925 1.00 0.00 N ATOM 0 H ARG A 25 37.772 -1.423 0.700 1.00 0.00 H new ATOM 0 HA ARG A 25 40.065 -0.871 -1.089 1.00 0.00 H new ATOM 0 HB2 ARG A 25 38.186 0.606 -1.371 1.00 0.00 H new ATOM 0 HB3 ARG A 25 37.939 0.766 0.357 1.00 0.00 H new ATOM 0 HG2 ARG A 25 39.038 2.798 -0.638 1.00 0.00 H new ATOM 0 HG3 ARG A 25 40.026 2.051 0.602 1.00 0.00 H new ATOM 0 HD2 ARG A 25 41.259 0.778 -1.231 1.00 0.00 H new ATOM 0 HD3 ARG A 25 40.341 1.681 -2.420 1.00 0.00 H new ATOM 0 HE ARG A 25 42.316 2.924 -0.473 1.00 0.00 H new ATOM 0 HH11 ARG A 25 42.129 2.430 -3.694 1.00 0.00 H new ATOM 0 HH12 ARG A 25 42.045 4.123 -4.191 1.00 0.00 H new ATOM 0 HH21 ARG A 25 41.418 5.298 -0.959 1.00 0.00 H new ATOM 0 HH22 ARG A 25 41.646 5.733 -2.656 1.00 0.00 H new ATOM 424 N LYS A 26 40.168 -0.378 2.172 1.00 0.00 N ATOM 425 CA LYS A 26 41.150 -0.115 3.268 1.00 0.00 C ATOM 426 C LYS A 26 41.656 -1.435 3.862 1.00 0.00 C ATOM 427 O LYS A 26 42.847 -1.661 3.962 1.00 0.00 O ATOM 428 CB LYS A 26 40.496 0.733 4.367 1.00 0.00 C ATOM 429 CG LYS A 26 39.244 0.037 4.907 1.00 0.00 C ATOM 430 CD LYS A 26 38.466 1.008 5.798 1.00 0.00 C ATOM 431 CE LYS A 26 38.123 2.271 5.003 1.00 0.00 C ATOM 432 NZ LYS A 26 37.166 3.106 5.785 1.00 0.00 N ATOM 0 H LYS A 26 39.215 -0.576 2.476 1.00 0.00 H new ATOM 0 HA LYS A 26 41.997 0.430 2.851 1.00 0.00 H new ATOM 0 HB2 LYS A 26 41.206 0.898 5.178 1.00 0.00 H new ATOM 0 HB3 LYS A 26 40.232 1.713 3.970 1.00 0.00 H new ATOM 0 HG2 LYS A 26 38.616 -0.298 4.081 1.00 0.00 H new ATOM 0 HG3 LYS A 26 39.524 -0.850 5.475 1.00 0.00 H new ATOM 0 HD2 LYS A 26 37.553 0.534 6.159 1.00 0.00 H new ATOM 0 HD3 LYS A 26 39.059 1.268 6.675 1.00 0.00 H new ATOM 0 HE2 LYS A 26 39.029 2.838 4.792 1.00 0.00 H new ATOM 0 HE3 LYS A 26 37.685 2.001 4.042 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 36.933 3.964 5.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 36.297 2.563 5.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 37.600 3.374 6.691 1.00 0.00 H new ATOM 446 N LYS A 27 40.772 -2.303 4.262 1.00 0.00 N ATOM 447 CA LYS A 27 41.214 -3.599 4.852 1.00 0.00 C ATOM 448 C LYS A 27 42.000 -4.405 3.808 1.00 0.00 C ATOM 449 O LYS A 27 41.450 -4.890 2.840 1.00 0.00 O ATOM 450 CB LYS A 27 39.982 -4.389 5.307 1.00 0.00 C ATOM 451 CG LYS A 27 40.353 -5.859 5.524 1.00 0.00 C ATOM 452 CD LYS A 27 41.585 -5.953 6.427 1.00 0.00 C ATOM 453 CE LYS A 27 41.813 -7.413 6.823 1.00 0.00 C ATOM 454 NZ LYS A 27 41.800 -7.535 8.308 1.00 0.00 N ATOM 0 H LYS A 27 39.762 -2.173 4.207 1.00 0.00 H new ATOM 0 HA LYS A 27 41.861 -3.411 5.709 1.00 0.00 H new ATOM 0 HB2 LYS A 27 39.588 -3.965 6.231 1.00 0.00 H new ATOM 0 HB3 LYS A 27 39.193 -4.311 4.559 1.00 0.00 H new ATOM 0 HG2 LYS A 27 39.517 -6.392 5.977 1.00 0.00 H new ATOM 0 HG3 LYS A 27 40.555 -6.338 4.566 1.00 0.00 H new ATOM 0 HD2 LYS A 27 42.461 -5.564 5.908 1.00 0.00 H new ATOM 0 HD3 LYS A 27 41.445 -5.341 7.318 1.00 0.00 H new ATOM 0 HE2 LYS A 27 41.037 -8.044 6.389 1.00 0.00 H new ATOM 0 HE3 LYS A 27 42.766 -7.763 6.427 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 41.955 -8.528 8.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 42.556 -6.945 8.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 40.880 -7.217 8.674 1.00 0.00 H new ATOM 468 N LEU A 28 43.284 -4.555 4.008 1.00 0.00 N ATOM 469 CA LEU A 28 44.115 -5.333 3.043 1.00 0.00 C ATOM 470 C LEU A 28 44.098 -4.659 1.670 1.00 0.00 C ATOM 471 O LEU A 28 44.149 -5.314 0.647 1.00 0.00 O ATOM 472 CB LEU A 28 43.562 -6.754 2.917 1.00 0.00 C ATOM 473 CG LEU A 28 44.691 -7.759 3.142 1.00 0.00 C ATOM 474 CD1 LEU A 28 45.814 -7.501 2.135 1.00 0.00 C ATOM 475 CD2 LEU A 28 45.237 -7.601 4.563 1.00 0.00 C ATOM 0 H LEU A 28 43.794 -4.170 4.803 1.00 0.00 H new ATOM 0 HA LEU A 28 45.140 -5.370 3.411 1.00 0.00 H new ATOM 0 HB2 LEU A 28 42.768 -6.913 3.646 1.00 0.00 H new ATOM 0 HB3 LEU A 28 43.122 -6.899 1.930 1.00 0.00 H new ATOM 0 HG LEU A 28 44.308 -8.771 3.008 1.00 0.00 H new ATOM 0 HD11 LEU A 28 46.619 -8.218 2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 28 45.427 -7.611 1.122 1.00 0.00 H new ATOM 0 HD13 LEU A 28 46.197 -6.489 2.269 1.00 0.00 H new ATOM 0 HD21 LEU A 28 46.042 -8.317 4.725 1.00 0.00 H new ATOM 0 HD22 LEU A 28 45.619 -6.589 4.695 1.00 0.00 H new ATOM 0 HD23 LEU A 28 44.439 -7.784 5.282 1.00 0.00 H new ATOM 487 N GLN A 29 44.038 -3.358 1.636 1.00 0.00 N ATOM 488 CA GLN A 29 44.030 -2.651 0.326 1.00 0.00 C ATOM 489 C GLN A 29 44.457 -1.197 0.538 1.00 0.00 C ATOM 490 O GLN A 29 44.048 -0.304 -0.177 1.00 0.00 O ATOM 491 CB GLN A 29 42.623 -2.699 -0.276 1.00 0.00 C ATOM 492 CG GLN A 29 42.643 -2.078 -1.675 1.00 0.00 C ATOM 493 CD GLN A 29 42.595 -3.185 -2.729 1.00 0.00 C ATOM 494 OE1 GLN A 29 41.951 -4.198 -2.535 1.00 0.00 O ATOM 495 NE2 GLN A 29 43.254 -3.035 -3.846 1.00 0.00 N ATOM 0 H GLN A 29 43.994 -2.754 2.457 1.00 0.00 H new ATOM 0 HA GLN A 29 44.725 -3.137 -0.359 1.00 0.00 H new ATOM 0 HB2 GLN A 29 42.274 -3.730 -0.330 1.00 0.00 H new ATOM 0 HB3 GLN A 29 41.924 -2.159 0.363 1.00 0.00 H new ATOM 0 HG2 GLN A 29 41.792 -1.408 -1.798 1.00 0.00 H new ATOM 0 HG3 GLN A 29 43.544 -1.478 -1.804 1.00 0.00 H new ATOM 0 HE21 GLN A 29 43.794 -2.185 -4.009 1.00 0.00 H new ATOM 0 HE22 GLN A 29 43.228 -3.767 -4.555 1.00 0.00 H new ATOM 504 N ASP A 30 45.284 -0.957 1.518 1.00 0.00 N ATOM 505 CA ASP A 30 45.750 0.432 1.782 1.00 0.00 C ATOM 506 C ASP A 30 47.276 0.437 1.904 1.00 0.00 C ATOM 507 O ASP A 30 47.874 1.422 2.289 1.00 0.00 O ATOM 508 CB ASP A 30 45.128 0.940 3.085 1.00 0.00 C ATOM 509 CG ASP A 30 44.241 2.152 2.792 1.00 0.00 C ATOM 510 OD1 ASP A 30 43.925 2.364 1.633 1.00 0.00 O ATOM 511 OD2 ASP A 30 43.892 2.847 3.732 1.00 0.00 O ATOM 0 H ASP A 30 45.658 -1.666 2.149 1.00 0.00 H new ATOM 0 HA ASP A 30 45.448 1.083 0.962 1.00 0.00 H new ATOM 0 HB2 ASP A 30 44.539 0.150 3.551 1.00 0.00 H new ATOM 0 HB3 ASP A 30 45.912 1.213 3.792 1.00 0.00 H new ATOM 516 N VAL A 31 47.911 -0.659 1.579 1.00 0.00 N ATOM 517 CA VAL A 31 49.398 -0.721 1.674 1.00 0.00 C ATOM 518 C VAL A 31 49.819 -0.726 3.146 1.00 0.00 C ATOM 519 O VAL A 31 49.725 0.272 3.833 1.00 0.00 O ATOM 520 CB VAL A 31 50.003 0.495 0.968 1.00 0.00 C ATOM 521 CG1 VAL A 31 51.506 0.281 0.774 1.00 0.00 C ATOM 522 CG2 VAL A 31 49.335 0.669 -0.398 1.00 0.00 C ATOM 0 H VAL A 31 47.462 -1.515 1.252 1.00 0.00 H new ATOM 0 HA VAL A 31 49.756 -1.633 1.196 1.00 0.00 H new ATOM 0 HB VAL A 31 49.840 1.386 1.574 1.00 0.00 H new ATOM 0 HG11 VAL A 31 51.935 1.148 0.271 1.00 0.00 H new ATOM 0 HG12 VAL A 31 51.983 0.152 1.745 1.00 0.00 H new ATOM 0 HG13 VAL A 31 51.671 -0.609 0.167 1.00 0.00 H new ATOM 0 HG21 VAL A 31 49.763 1.534 -0.905 1.00 0.00 H new ATOM 0 HG22 VAL A 31 49.502 -0.224 -1.001 1.00 0.00 H new ATOM 0 HG23 VAL A 31 48.264 0.821 -0.263 1.00 0.00 H new ATOM 532 N HIS A 32 50.282 -1.845 3.634 1.00 0.00 N ATOM 533 CA HIS A 32 50.709 -1.920 5.060 1.00 0.00 C ATOM 534 C HIS A 32 52.060 -2.633 5.150 1.00 0.00 C ATOM 535 O HIS A 32 53.094 -2.010 5.283 1.00 0.00 O ATOM 536 CB HIS A 32 49.668 -2.702 5.864 1.00 0.00 C ATOM 537 CG HIS A 32 48.904 -1.758 6.751 1.00 0.00 C ATOM 538 ND1 HIS A 32 49.425 -1.279 7.942 1.00 0.00 N ATOM 539 CD2 HIS A 32 47.656 -1.197 6.635 1.00 0.00 C ATOM 540 CE1 HIS A 32 48.502 -0.468 8.491 1.00 0.00 C ATOM 541 NE2 HIS A 32 47.405 -0.383 7.735 1.00 0.00 N ATOM 0 H HIS A 32 50.383 -2.712 3.106 1.00 0.00 H new ATOM 0 HA HIS A 32 50.800 -0.912 5.465 1.00 0.00 H new ATOM 0 HB2 HIS A 32 48.984 -3.217 5.189 1.00 0.00 H new ATOM 0 HB3 HIS A 32 50.158 -3.467 6.466 1.00 0.00 H new ATOM 0 HD2 HIS A 32 46.973 -1.362 5.815 1.00 0.00 H new ATOM 0 HE1 HIS A 32 48.633 0.051 9.429 1.00 0.00 H new ATOM 0 HE2 HIS A 32 46.563 0.162 7.923 1.00 0.00 H new ATOM 549 N ASN A 33 52.058 -3.937 5.077 1.00 0.00 N ATOM 550 CA ASN A 33 53.342 -4.691 5.157 1.00 0.00 C ATOM 551 C ASN A 33 53.547 -5.485 3.865 1.00 0.00 C ATOM 552 O ASN A 33 54.581 -5.403 3.233 1.00 0.00 O ATOM 553 CB ASN A 33 53.309 -5.657 6.348 1.00 0.00 C ATOM 554 CG ASN A 33 51.861 -6.024 6.685 1.00 0.00 C ATOM 555 OD1 ASN A 33 51.257 -6.837 6.014 1.00 0.00 O ATOM 556 ND2 ASN A 33 51.278 -5.455 7.704 1.00 0.00 N ATOM 0 H ASN A 33 51.223 -4.512 4.965 1.00 0.00 H new ATOM 0 HA ASN A 33 54.163 -3.986 5.290 1.00 0.00 H new ATOM 0 HB2 ASN A 33 53.876 -6.558 6.112 1.00 0.00 H new ATOM 0 HB3 ASN A 33 53.787 -5.197 7.213 1.00 0.00 H new ATOM 0 HD21 ASN A 33 50.314 -5.693 7.938 1.00 0.00 H new ATOM 0 HD22 ASN A 33 51.786 -4.773 8.267 1.00 0.00 H new ATOM 563 N PHE A 34 52.570 -6.253 3.467 1.00 0.00 N ATOM 564 CA PHE A 34 52.711 -7.051 2.216 1.00 0.00 C ATOM 565 C PHE A 34 51.804 -6.464 1.133 1.00 0.00 C ATOM 566 O PHE A 34 52.105 -6.657 -0.033 1.00 0.00 O ATOM 567 CB PHE A 34 52.308 -8.502 2.488 1.00 0.00 C ATOM 568 CG PHE A 34 53.309 -9.433 1.846 1.00 0.00 C ATOM 569 CD1 PHE A 34 54.494 -9.758 2.517 1.00 0.00 C ATOM 570 CD2 PHE A 34 53.051 -9.973 0.580 1.00 0.00 C ATOM 571 CE1 PHE A 34 55.420 -10.623 1.922 1.00 0.00 C ATOM 572 CE2 PHE A 34 53.978 -10.838 -0.014 1.00 0.00 C ATOM 573 CZ PHE A 34 55.162 -11.163 0.657 1.00 0.00 C ATOM 574 OXT PHE A 34 50.825 -5.829 1.488 1.00 0.00 O ATOM 0 H PHE A 34 51.680 -6.362 3.954 1.00 0.00 H new ATOM 0 HA PHE A 34 53.747 -7.019 1.879 1.00 0.00 H new ATOM 0 HB2 PHE A 34 52.264 -8.683 3.562 1.00 0.00 H new ATOM 0 HB3 PHE A 34 51.311 -8.694 2.092 1.00 0.00 H new ATOM 0 HD1 PHE A 34 54.694 -9.342 3.493 1.00 0.00 H new ATOM 0 HD2 PHE A 34 52.137 -9.722 0.062 1.00 0.00 H new ATOM 0 HE1 PHE A 34 56.334 -10.874 2.440 1.00 0.00 H new ATOM 0 HE2 PHE A 34 53.779 -11.254 -0.990 1.00 0.00 H new ATOM 0 HZ PHE A 34 55.877 -11.831 0.199 1.00 0.00 H new TER 584 PHE A 34