USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, 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 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 Set 1.1: A 9 HIS : no HD1:sc= -5.14! K(o=-6.8!,f=-1.1) USER MOD Set 1.2: A 10 ASN : amide:sc= -1.68 K(o=-6.8,f=-1.1) USER MOD Single : A 1 SER N :NH3+ 178:sc= -0.119 (180deg=-0.201) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc=-0.00188 X(o=-0.0019,f=0) USER MOD Single : A 14 HIS : no HD1:sc= -0.381 K(o=-0.38,f=-0.92!) USER MOD Single : A 16 ASN : amide:sc= -0.245 K(o=-0.25,f=-1.3!) 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= -0.164 X(o=-0.16,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -2.04! C(o=-2!,f=-1.8!) USER MOD Single : A 33 ASN : amide:sc= -1.41 K(o=-1.4,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 14.796 1.501 -19.856 1.00 0.00 N ATOM 2 CA SER A 1 16.147 1.046 -20.292 1.00 0.00 C ATOM 3 C SER A 1 17.182 2.115 -19.938 1.00 0.00 C ATOM 4 O SER A 1 18.308 2.080 -20.393 1.00 0.00 O ATOM 5 CB SER A 1 16.145 0.818 -21.804 1.00 0.00 C ATOM 6 OG SER A 1 15.975 2.064 -22.466 1.00 0.00 O ATOM 0 H1 SER A 1 14.086 0.790 -20.126 1.00 0.00 H new ATOM 0 H2 SER A 1 14.787 1.623 -18.823 1.00 0.00 H new ATOM 0 H3 SER A 1 14.570 2.407 -20.314 1.00 0.00 H new ATOM 0 HA SER A 1 16.399 0.114 -19.785 1.00 0.00 H new ATOM 0 HB2 SER A 1 17.080 0.353 -22.115 1.00 0.00 H new ATOM 0 HB3 SER A 1 15.342 0.134 -22.079 1.00 0.00 H new ATOM 0 HG SER A 1 15.975 1.922 -23.436 1.00 0.00 H new ATOM 14 N VAL A 2 16.806 3.069 -19.130 1.00 0.00 N ATOM 15 CA VAL A 2 17.764 4.146 -18.746 1.00 0.00 C ATOM 16 C VAL A 2 18.528 3.721 -17.488 1.00 0.00 C ATOM 17 O VAL A 2 18.317 2.649 -16.956 1.00 0.00 O ATOM 18 CB VAL A 2 17.003 5.449 -18.462 1.00 0.00 C ATOM 19 CG1 VAL A 2 17.766 6.627 -19.071 1.00 0.00 C ATOM 20 CG2 VAL A 2 15.601 5.385 -19.080 1.00 0.00 C ATOM 0 H VAL A 2 15.876 3.149 -18.719 1.00 0.00 H new ATOM 0 HA VAL A 2 18.464 4.311 -19.565 1.00 0.00 H new ATOM 0 HB VAL A 2 16.915 5.581 -17.384 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.227 7.553 -18.870 1.00 0.00 H new ATOM 0 HG12 VAL A 2 18.761 6.683 -18.629 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.855 6.485 -20.148 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.069 6.314 -18.873 1.00 0.00 H new ATOM 0 HG22 VAL A 2 15.685 5.247 -20.158 1.00 0.00 H new ATOM 0 HG23 VAL A 2 15.051 4.548 -18.649 1.00 0.00 H new ATOM 30 N SER A 3 19.412 4.553 -17.007 1.00 0.00 N ATOM 31 CA SER A 3 20.183 4.192 -15.782 1.00 0.00 C ATOM 32 C SER A 3 19.419 4.659 -14.547 1.00 0.00 C ATOM 33 O SER A 3 19.953 4.731 -13.459 1.00 0.00 O ATOM 34 CB SER A 3 21.553 4.867 -15.820 1.00 0.00 C ATOM 35 OG SER A 3 22.564 3.873 -15.927 1.00 0.00 O ATOM 0 H SER A 3 19.633 5.464 -17.408 1.00 0.00 H new ATOM 0 HA SER A 3 20.315 3.111 -15.742 1.00 0.00 H new ATOM 0 HB2 SER A 3 21.610 5.553 -16.666 1.00 0.00 H new ATOM 0 HB3 SER A 3 21.704 5.460 -14.918 1.00 0.00 H new ATOM 0 HG SER A 3 23.444 4.303 -15.953 1.00 0.00 H new ATOM 41 N GLU A 4 18.167 4.965 -14.711 1.00 0.00 N ATOM 42 CA GLU A 4 17.349 5.418 -13.554 1.00 0.00 C ATOM 43 C GLU A 4 16.727 4.192 -12.889 1.00 0.00 C ATOM 44 O GLU A 4 16.742 4.049 -11.682 1.00 0.00 O ATOM 45 CB GLU A 4 16.244 6.355 -14.046 1.00 0.00 C ATOM 46 CG GLU A 4 16.863 7.467 -14.896 1.00 0.00 C ATOM 47 CD GLU A 4 16.881 8.771 -14.097 1.00 0.00 C ATOM 48 OE1 GLU A 4 17.625 8.841 -13.133 1.00 0.00 O ATOM 49 OE2 GLU A 4 16.150 9.677 -14.462 1.00 0.00 O ATOM 0 H GLU A 4 17.671 4.921 -15.601 1.00 0.00 H new ATOM 0 HA GLU A 4 17.974 5.952 -12.838 1.00 0.00 H new ATOM 0 HB2 GLU A 4 15.513 5.798 -14.632 1.00 0.00 H new ATOM 0 HB3 GLU A 4 15.711 6.784 -13.198 1.00 0.00 H new ATOM 0 HG2 GLU A 4 17.877 7.194 -15.189 1.00 0.00 H new ATOM 0 HG3 GLU A 4 16.291 7.599 -15.814 1.00 0.00 H new ATOM 56 N ILE A 5 16.193 3.299 -13.674 1.00 0.00 N ATOM 57 CA ILE A 5 15.583 2.070 -13.104 1.00 0.00 C ATOM 58 C ILE A 5 16.710 1.119 -12.681 1.00 0.00 C ATOM 59 O ILE A 5 17.851 1.522 -12.565 1.00 0.00 O ATOM 60 CB ILE A 5 14.688 1.416 -14.170 1.00 0.00 C ATOM 61 CG1 ILE A 5 13.599 0.583 -13.490 1.00 0.00 C ATOM 62 CG2 ILE A 5 15.522 0.516 -15.088 1.00 0.00 C ATOM 63 CD1 ILE A 5 12.280 0.764 -14.243 1.00 0.00 C ATOM 0 H ILE A 5 16.154 3.370 -14.691 1.00 0.00 H new ATOM 0 HA ILE A 5 14.971 2.307 -12.234 1.00 0.00 H new ATOM 0 HB ILE A 5 14.227 2.201 -14.769 1.00 0.00 H new ATOM 0 HG12 ILE A 5 13.883 -0.469 -13.479 1.00 0.00 H new ATOM 0 HG13 ILE A 5 13.484 0.893 -12.451 1.00 0.00 H new ATOM 0 HG21 ILE A 5 14.874 0.060 -15.837 1.00 0.00 H new ATOM 0 HG22 ILE A 5 16.287 1.112 -15.585 1.00 0.00 H new ATOM 0 HG23 ILE A 5 15.998 -0.266 -14.496 1.00 0.00 H new ATOM 0 HD11 ILE A 5 11.502 0.172 -13.761 1.00 0.00 H new ATOM 0 HD12 ILE A 5 11.995 1.816 -14.231 1.00 0.00 H new ATOM 0 HD13 ILE A 5 12.401 0.433 -15.274 1.00 0.00 H new ATOM 75 N GLN A 6 16.405 -0.131 -12.455 1.00 0.00 N ATOM 76 CA GLN A 6 17.463 -1.102 -12.045 1.00 0.00 C ATOM 77 C GLN A 6 17.750 -0.946 -10.548 1.00 0.00 C ATOM 78 O GLN A 6 17.394 -1.793 -9.754 1.00 0.00 O ATOM 79 CB GLN A 6 18.740 -0.844 -12.851 1.00 0.00 C ATOM 80 CG GLN A 6 19.573 -2.126 -12.918 1.00 0.00 C ATOM 81 CD GLN A 6 19.409 -2.772 -14.296 1.00 0.00 C ATOM 82 OE1 GLN A 6 18.792 -3.811 -14.423 1.00 0.00 O ATOM 83 NE2 GLN A 6 19.939 -2.196 -15.341 1.00 0.00 N ATOM 0 H GLN A 6 15.467 -0.523 -12.537 1.00 0.00 H new ATOM 0 HA GLN A 6 17.118 -2.118 -12.240 1.00 0.00 H new ATOM 0 HB2 GLN A 6 18.486 -0.511 -13.857 1.00 0.00 H new ATOM 0 HB3 GLN A 6 19.320 -0.046 -12.387 1.00 0.00 H new ATOM 0 HG2 GLN A 6 20.623 -1.900 -12.734 1.00 0.00 H new ATOM 0 HG3 GLN A 6 19.255 -2.820 -12.140 1.00 0.00 H new ATOM 0 HE21 GLN A 6 20.457 -1.324 -15.235 1.00 0.00 H new ATOM 0 HE22 GLN A 6 19.835 -2.618 -16.264 1.00 0.00 H new ATOM 92 N LEU A 7 18.382 0.125 -10.147 1.00 0.00 N ATOM 93 CA LEU A 7 18.664 0.305 -8.694 1.00 0.00 C ATOM 94 C LEU A 7 17.347 0.486 -7.951 1.00 0.00 C ATOM 95 O LEU A 7 17.266 0.355 -6.746 1.00 0.00 O ATOM 96 CB LEU A 7 19.556 1.530 -8.480 1.00 0.00 C ATOM 97 CG LEU A 7 20.762 1.139 -7.624 1.00 0.00 C ATOM 98 CD1 LEU A 7 20.279 0.522 -6.310 1.00 0.00 C ATOM 99 CD2 LEU A 7 21.612 0.118 -8.382 1.00 0.00 C ATOM 0 H LEU A 7 18.712 0.875 -10.755 1.00 0.00 H new ATOM 0 HA LEU A 7 19.183 -0.574 -8.312 1.00 0.00 H new ATOM 0 HB2 LEU A 7 19.890 1.922 -9.441 1.00 0.00 H new ATOM 0 HB3 LEU A 7 18.991 2.324 -7.991 1.00 0.00 H new ATOM 0 HG LEU A 7 21.359 2.026 -7.410 1.00 0.00 H new ATOM 0 HD11 LEU A 7 21.139 0.244 -5.701 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.671 1.247 -5.769 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.682 -0.365 -6.522 1.00 0.00 H new ATOM 0 HD21 LEU A 7 22.472 -0.162 -7.774 1.00 0.00 H new ATOM 0 HD22 LEU A 7 21.013 -0.768 -8.594 1.00 0.00 H new ATOM 0 HD23 LEU A 7 21.957 0.556 -9.319 1.00 0.00 H new HETATM 111 N NLE A 8 16.317 0.769 -8.678 1.00 0.00 N HETATM 112 CA NLE A 8 14.976 0.948 -8.060 1.00 0.00 C HETATM 113 C NLE A 8 14.277 -0.410 -8.023 1.00 0.00 C HETATM 114 O NLE A 8 13.359 -0.636 -7.260 1.00 0.00 O HETATM 115 CB NLE A 8 14.150 1.921 -8.905 1.00 0.00 C HETATM 116 CG NLE A 8 12.736 2.023 -8.330 1.00 0.00 C HETATM 117 CD NLE A 8 12.432 3.480 -7.980 1.00 0.00 C HETATM 118 CE NLE A 8 11.208 3.540 -7.065 1.00 0.00 C HETATM 0 HG3 NLE A 8 12.010 1.653 -9.054 1.00 0.00 H new HETATM 0 HG2 NLE A 8 12.647 1.398 -7.441 1.00 0.00 H new HETATM 0 HE3 NLE A 8 10.350 3.103 -7.576 1.00 0.00 H new HETATM 0 HE2 NLE A 8 11.409 2.981 -6.151 1.00 0.00 H new HETATM 0 HE1 NLE A 8 10.991 4.579 -6.815 1.00 0.00 H new HETATM 0 HD3 NLE A 8 13.291 3.933 -7.486 1.00 0.00 H new HETATM 0 HD2 NLE A 8 12.248 4.053 -8.889 1.00 0.00 H new HETATM 0 HB3 NLE A 8 14.622 2.903 -8.913 1.00 0.00 H new HETATM 0 HB2 NLE A 8 14.110 1.578 -9.939 1.00 0.00 H new HETATM 0 HA NLE A 8 15.078 1.348 -7.051 1.00 0.00 H new ATOM 130 N HIS A 9 14.715 -1.313 -8.857 1.00 0.00 N ATOM 131 CA HIS A 9 14.099 -2.666 -8.902 1.00 0.00 C ATOM 132 C HIS A 9 14.489 -3.446 -7.637 1.00 0.00 C ATOM 133 O HIS A 9 13.744 -4.276 -7.154 1.00 0.00 O ATOM 134 CB HIS A 9 14.586 -3.383 -10.183 1.00 0.00 C ATOM 135 CG HIS A 9 15.541 -4.508 -9.862 1.00 0.00 C ATOM 136 ND1 HIS A 9 15.275 -5.822 -10.213 1.00 0.00 N ATOM 137 CD2 HIS A 9 16.758 -4.528 -9.226 1.00 0.00 C ATOM 138 CE1 HIS A 9 16.309 -6.572 -9.791 1.00 0.00 C ATOM 139 NE2 HIS A 9 17.242 -5.833 -9.182 1.00 0.00 N ATOM 0 H HIS A 9 15.481 -1.168 -9.515 1.00 0.00 H new ATOM 0 HA HIS A 9 13.011 -2.598 -8.930 1.00 0.00 H new ATOM 0 HB2 HIS A 9 13.728 -3.777 -10.728 1.00 0.00 H new ATOM 0 HB3 HIS A 9 15.077 -2.664 -10.839 1.00 0.00 H new ATOM 0 HD2 HIS A 9 17.263 -3.663 -8.822 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.377 -7.641 -9.928 1.00 0.00 H new ATOM 0 HE2 HIS A 9 18.119 -6.156 -8.773 1.00 0.00 H new ATOM 147 N ASN A 10 15.651 -3.184 -7.103 1.00 0.00 N ATOM 148 CA ASN A 10 16.088 -3.909 -5.876 1.00 0.00 C ATOM 149 C ASN A 10 15.072 -3.672 -4.760 1.00 0.00 C ATOM 150 O ASN A 10 14.391 -4.579 -4.321 1.00 0.00 O ATOM 151 CB ASN A 10 17.456 -3.383 -5.433 1.00 0.00 C ATOM 152 CG ASN A 10 18.512 -3.755 -6.474 1.00 0.00 C ATOM 153 OD1 ASN A 10 19.078 -4.829 -6.427 1.00 0.00 O ATOM 154 ND2 ASN A 10 18.806 -2.904 -7.419 1.00 0.00 N ATOM 0 H ASN A 10 16.316 -2.500 -7.463 1.00 0.00 H new ATOM 0 HA ASN A 10 16.158 -4.976 -6.089 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.418 -2.301 -5.310 1.00 0.00 H new ATOM 0 HB3 ASN A 10 17.722 -3.805 -4.464 1.00 0.00 H new ATOM 0 HD21 ASN A 10 19.511 -3.141 -8.117 1.00 0.00 H new ATOM 0 HD22 ASN A 10 18.331 -2.002 -7.459 1.00 0.00 H new ATOM 161 N LEU A 11 14.968 -2.457 -4.298 1.00 0.00 N ATOM 162 CA LEU A 11 14.001 -2.149 -3.207 1.00 0.00 C ATOM 163 C LEU A 11 14.143 -0.680 -2.808 1.00 0.00 C ATOM 164 O LEU A 11 14.271 -0.349 -1.647 1.00 0.00 O ATOM 165 CB LEU A 11 14.295 -3.039 -1.996 1.00 0.00 C ATOM 166 CG LEU A 11 13.254 -2.785 -0.903 1.00 0.00 C ATOM 167 CD1 LEU A 11 11.853 -2.767 -1.518 1.00 0.00 C ATOM 168 CD2 LEU A 11 13.337 -3.900 0.142 1.00 0.00 C ATOM 0 H LEU A 11 15.513 -1.661 -4.630 1.00 0.00 H new ATOM 0 HA LEU A 11 12.985 -2.337 -3.555 1.00 0.00 H new ATOM 0 HB2 LEU A 11 14.278 -4.088 -2.291 1.00 0.00 H new ATOM 0 HB3 LEU A 11 15.295 -2.832 -1.614 1.00 0.00 H new ATOM 0 HG LEU A 11 13.452 -1.823 -0.431 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.115 -2.586 -0.737 1.00 0.00 H new ATOM 0 HD12 LEU A 11 11.793 -1.975 -2.264 1.00 0.00 H new ATOM 0 HD13 LEU A 11 11.651 -3.728 -1.992 1.00 0.00 H new ATOM 0 HD21 LEU A 11 12.597 -3.723 0.923 1.00 0.00 H new ATOM 0 HD22 LEU A 11 13.139 -4.860 -0.334 1.00 0.00 H new ATOM 0 HD23 LEU A 11 14.334 -3.912 0.583 1.00 0.00 H new ATOM 180 N GLY A 12 14.124 0.207 -3.764 1.00 0.00 N ATOM 181 CA GLY A 12 14.258 1.654 -3.437 1.00 0.00 C ATOM 182 C GLY A 12 15.733 2.059 -3.480 1.00 0.00 C ATOM 183 O GLY A 12 16.072 3.165 -3.852 1.00 0.00 O ATOM 0 H GLY A 12 14.022 -0.007 -4.756 1.00 0.00 H new ATOM 0 HA2 GLY A 12 13.686 2.251 -4.147 1.00 0.00 H new ATOM 0 HA3 GLY A 12 13.845 1.853 -2.448 1.00 0.00 H new HETATM 187 N ORN A 13 16.616 1.174 -3.104 1.00 0.00 N HETATM 188 CA ORN A 13 18.067 1.518 -3.127 1.00 0.00 C HETATM 189 CB ORN A 13 18.376 2.486 -1.981 1.00 0.00 C HETATM 190 CG ORN A 13 19.815 2.993 -2.116 1.00 0.00 C HETATM 191 CD ORN A 13 20.285 3.568 -0.779 1.00 0.00 C HETATM 192 NE ORN A 13 21.569 2.922 -0.386 1.00 0.00 N HETATM 193 C ORN A 13 18.905 0.236 -2.989 1.00 0.00 C HETATM 194 O ORN A 13 18.910 -0.602 -3.870 1.00 0.00 O HETATM 0 HG3 ORN A 13 20.471 2.178 -2.423 1.00 0.00 H new HETATM 0 HG2 ORN A 13 19.871 3.757 -2.891 1.00 0.00 H new HETATM 0 HE1 ORN A 13 21.989 2.214 -0.988 1.00 0.00 H new HETATM 0 HD3 ORN A 13 20.418 4.647 -0.861 1.00 0.00 H new HETATM 0 HD2 ORN A 13 19.530 3.398 -0.012 1.00 0.00 H new HETATM 0 HB3 ORN A 13 17.680 3.325 -2.001 1.00 0.00 H new HETATM 0 HB2 ORN A 13 18.244 1.985 -1.022 1.00 0.00 H new HETATM 0 HA ORN A 13 18.318 1.997 -4.073 1.00 0.00 H new ATOM 204 N HIS A 14 19.613 0.066 -1.901 1.00 0.00 N ATOM 205 CA HIS A 14 20.435 -1.158 -1.731 1.00 0.00 C ATOM 206 C HIS A 14 21.216 -1.045 -0.422 1.00 0.00 C ATOM 207 O HIS A 14 21.667 0.019 -0.045 1.00 0.00 O ATOM 208 CB HIS A 14 21.415 -1.289 -2.901 1.00 0.00 C ATOM 209 CG HIS A 14 21.615 -2.743 -3.262 1.00 0.00 C ATOM 210 ND1 HIS A 14 20.961 -3.781 -2.607 1.00 0.00 N ATOM 211 CD2 HIS A 14 22.397 -3.342 -4.219 1.00 0.00 C ATOM 212 CE1 HIS A 14 21.359 -4.933 -3.177 1.00 0.00 C ATOM 213 NE2 HIS A 14 22.233 -4.723 -4.163 1.00 0.00 N ATOM 0 H HIS A 14 19.654 0.727 -1.125 1.00 0.00 H new ATOM 0 HA HIS A 14 19.790 -2.036 -1.707 1.00 0.00 H new ATOM 0 HB2 HIS A 14 21.035 -0.743 -3.764 1.00 0.00 H new ATOM 0 HB3 HIS A 14 22.371 -0.839 -2.634 1.00 0.00 H new ATOM 0 HD2 HIS A 14 23.042 -2.820 -4.911 1.00 0.00 H new ATOM 0 HE1 HIS A 14 21.013 -5.910 -2.873 1.00 0.00 H new ATOM 0 HE2 HIS A 14 22.684 -5.424 -4.750 1.00 0.00 H new ATOM 221 N LEU A 15 21.373 -2.131 0.277 1.00 0.00 N ATOM 222 CA LEU A 15 22.120 -2.089 1.568 1.00 0.00 C ATOM 223 C LEU A 15 23.626 -2.113 1.299 1.00 0.00 C ATOM 224 O LEU A 15 24.431 -2.227 2.200 1.00 0.00 O ATOM 225 CB LEU A 15 21.712 -3.301 2.423 1.00 0.00 C ATOM 226 CG LEU A 15 22.224 -3.172 3.870 1.00 0.00 C ATOM 227 CD1 LEU A 15 23.601 -3.827 3.989 1.00 0.00 C ATOM 228 CD2 LEU A 15 22.323 -1.698 4.283 1.00 0.00 C ATOM 0 H LEU A 15 21.017 -3.049 0.012 1.00 0.00 H new ATOM 0 HA LEU A 15 21.879 -1.171 2.104 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.626 -3.395 2.428 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.109 -4.213 1.976 1.00 0.00 H new ATOM 0 HG LEU A 15 21.518 -3.673 4.532 1.00 0.00 H new ATOM 0 HD11 LEU A 15 23.961 -3.734 5.014 1.00 0.00 H new ATOM 0 HD12 LEU A 15 23.526 -4.882 3.725 1.00 0.00 H new ATOM 0 HD13 LEU A 15 24.299 -3.332 3.313 1.00 0.00 H new ATOM 0 HD21 LEU A 15 22.687 -1.631 5.308 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.014 -1.180 3.618 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.339 -1.235 4.216 1.00 0.00 H new ATOM 240 N ASN A 16 24.011 -1.989 0.065 1.00 0.00 N ATOM 241 CA ASN A 16 25.462 -1.992 -0.271 1.00 0.00 C ATOM 242 C ASN A 16 26.020 -0.576 -0.109 1.00 0.00 C ATOM 243 O ASN A 16 27.217 -0.368 -0.094 1.00 0.00 O ATOM 244 CB ASN A 16 25.650 -2.450 -1.719 1.00 0.00 C ATOM 245 CG ASN A 16 26.346 -3.812 -1.740 1.00 0.00 C ATOM 246 OD1 ASN A 16 27.174 -4.098 -0.898 1.00 0.00 O ATOM 247 ND2 ASN A 16 26.045 -4.671 -2.675 1.00 0.00 N ATOM 0 H ASN A 16 23.383 -1.885 -0.732 1.00 0.00 H new ATOM 0 HA ASN A 16 25.990 -2.673 0.396 1.00 0.00 H new ATOM 0 HB2 ASN A 16 24.683 -2.516 -2.218 1.00 0.00 H new ATOM 0 HB3 ASN A 16 26.243 -1.719 -2.268 1.00 0.00 H new ATOM 0 HD21 ASN A 16 26.505 -5.581 -2.698 1.00 0.00 H new ATOM 0 HD22 ASN A 16 25.350 -4.432 -3.382 1.00 0.00 H new ATOM 254 N GLU A 17 25.160 0.398 0.012 1.00 0.00 N ATOM 255 CA GLU A 17 25.636 1.801 0.173 1.00 0.00 C ATOM 256 C GLU A 17 26.248 1.976 1.565 1.00 0.00 C ATOM 257 O GLU A 17 27.298 2.568 1.721 1.00 0.00 O ATOM 258 CB GLU A 17 24.454 2.759 0.009 1.00 0.00 C ATOM 259 CG GLU A 17 23.429 2.499 1.114 1.00 0.00 C ATOM 260 CD GLU A 17 22.112 3.197 0.769 1.00 0.00 C ATOM 261 OE1 GLU A 17 21.591 3.976 1.541 1.00 0.00 O ATOM 0 H GLU A 17 24.147 0.282 0.006 1.00 0.00 H new ATOM 0 HA GLU A 17 26.390 2.020 -0.583 1.00 0.00 H new ATOM 0 HB2 GLU A 17 24.800 3.792 0.055 1.00 0.00 H new ATOM 0 HB3 GLU A 17 23.993 2.621 -0.969 1.00 0.00 H new ATOM 0 HG2 GLU A 17 23.265 1.427 1.227 1.00 0.00 H new ATOM 0 HG3 GLU A 17 23.807 2.866 2.068 1.00 0.00 H new HETATM 268 N NLE A 18 25.602 1.464 2.578 1.00 0.00 N HETATM 269 CA NLE A 18 26.151 1.599 3.957 1.00 0.00 C HETATM 270 C NLE A 18 27.047 0.401 4.261 1.00 0.00 C HETATM 271 O NLE A 18 27.302 0.071 5.402 1.00 0.00 O HETATM 272 CB NLE A 18 25.002 1.643 4.965 1.00 0.00 C HETATM 273 CG NLE A 18 25.201 2.818 5.925 1.00 0.00 C HETATM 274 CD NLE A 18 26.607 2.765 6.532 1.00 0.00 C HETATM 275 CE NLE A 18 26.522 2.287 7.983 1.00 0.00 C HETATM 0 HG3 NLE A 18 25.060 3.760 5.395 1.00 0.00 H new HETATM 0 HG2 NLE A 18 24.452 2.783 6.717 1.00 0.00 H new HETATM 0 HE3 NLE A 18 25.905 2.978 8.558 1.00 0.00 H new HETATM 0 HE2 NLE A 18 26.077 1.292 8.013 1.00 0.00 H new HETATM 0 HE1 NLE A 18 27.523 2.250 8.413 1.00 0.00 H new HETATM 0 HD3 NLE A 18 27.239 2.091 5.953 1.00 0.00 H new HETATM 0 HD2 NLE A 18 27.070 3.751 6.490 1.00 0.00 H new HETATM 0 HB3 NLE A 18 24.051 1.745 4.442 1.00 0.00 H new HETATM 0 HB2 NLE A 18 24.960 0.708 5.524 1.00 0.00 H new HETATM 0 HA NLE A 18 26.730 2.519 4.030 1.00 0.00 H new ATOM 287 N GLU A 19 27.524 -0.253 3.244 1.00 0.00 N ATOM 288 CA GLU A 19 28.403 -1.435 3.463 1.00 0.00 C ATOM 289 C GLU A 19 29.868 -1.014 3.324 1.00 0.00 C ATOM 290 O GLU A 19 30.746 -1.564 3.959 1.00 0.00 O ATOM 291 CB GLU A 19 28.076 -2.511 2.425 1.00 0.00 C ATOM 292 CG GLU A 19 28.348 -3.893 3.023 1.00 0.00 C ATOM 293 CD GLU A 19 29.856 -4.143 3.062 1.00 0.00 C ATOM 294 OE1 GLU A 19 30.565 -3.488 2.315 1.00 0.00 O ATOM 295 OE2 GLU A 19 30.277 -4.986 3.837 1.00 0.00 O ATOM 0 H GLU A 19 27.344 -0.021 2.267 1.00 0.00 H new ATOM 0 HA GLU A 19 28.236 -1.834 4.463 1.00 0.00 H new ATOM 0 HB2 GLU A 19 27.032 -2.433 2.121 1.00 0.00 H new ATOM 0 HB3 GLU A 19 28.681 -2.364 1.530 1.00 0.00 H new ATOM 0 HG2 GLU A 19 27.932 -3.954 4.029 1.00 0.00 H new ATOM 0 HG3 GLU A 19 27.856 -4.662 2.427 1.00 0.00 H new ATOM 302 N ARG A 20 30.137 -0.041 2.497 1.00 0.00 N ATOM 303 CA ARG A 20 31.544 0.419 2.317 1.00 0.00 C ATOM 304 C ARG A 20 31.840 1.522 3.317 1.00 0.00 C ATOM 305 O ARG A 20 32.710 1.375 4.130 1.00 0.00 O ATOM 306 CB ARG A 20 31.740 0.927 0.886 1.00 0.00 C ATOM 307 CG ARG A 20 31.070 -0.039 -0.097 1.00 0.00 C ATOM 308 CD ARG A 20 30.644 0.722 -1.354 1.00 0.00 C ATOM 309 NE ARG A 20 31.363 0.168 -2.536 1.00 0.00 N ATOM 310 CZ ARG A 20 32.043 0.961 -3.318 1.00 0.00 C ATOM 311 NH1 ARG A 20 31.536 2.105 -3.687 1.00 0.00 N ATOM 312 NH2 ARG A 20 33.231 0.609 -3.731 1.00 0.00 N ATOM 0 H ARG A 20 29.443 0.456 1.938 1.00 0.00 H new ATOM 0 HA ARG A 20 32.230 -0.410 2.489 1.00 0.00 H new ATOM 0 HB2 ARG A 20 31.312 1.924 0.781 1.00 0.00 H new ATOM 0 HB3 ARG A 20 32.803 1.011 0.661 1.00 0.00 H new ATOM 0 HG2 ARG A 20 31.759 -0.841 -0.361 1.00 0.00 H new ATOM 0 HG3 ARG A 20 30.202 -0.505 0.370 1.00 0.00 H new ATOM 0 HD2 ARG A 20 29.567 0.636 -1.497 1.00 0.00 H new ATOM 0 HD3 ARG A 20 30.867 1.783 -1.243 1.00 0.00 H new ATOM 0 HE ARG A 20 31.324 -0.832 -2.734 1.00 0.00 H new ATOM 0 HH11 ARG A 20 30.608 2.379 -3.364 1.00 0.00 H new ATOM 0 HH12 ARG A 20 32.067 2.725 -4.298 1.00 0.00 H new ATOM 0 HH21 ARG A 20 33.627 -0.286 -3.442 1.00 0.00 H new ATOM 0 HH22 ARG A 20 33.763 1.229 -4.342 1.00 0.00 H new ATOM 326 N VAL A 21 31.113 2.610 3.325 1.00 0.00 N ATOM 327 CA VAL A 21 31.411 3.648 4.362 1.00 0.00 C ATOM 328 C VAL A 21 31.599 2.909 5.687 1.00 0.00 C ATOM 329 O VAL A 21 32.351 3.315 6.551 1.00 0.00 O ATOM 330 CB VAL A 21 30.255 4.646 4.467 1.00 0.00 C ATOM 331 CG1 VAL A 21 29.972 5.252 3.091 1.00 0.00 C ATOM 332 CG2 VAL A 21 29.006 3.922 4.974 1.00 0.00 C ATOM 0 H VAL A 21 30.350 2.823 2.682 1.00 0.00 H new ATOM 0 HA VAL A 21 32.306 4.213 4.101 1.00 0.00 H new ATOM 0 HB VAL A 21 30.524 5.442 5.162 1.00 0.00 H new ATOM 0 HG11 VAL A 21 29.149 5.962 3.169 1.00 0.00 H new ATOM 0 HG12 VAL A 21 30.862 5.767 2.730 1.00 0.00 H new ATOM 0 HG13 VAL A 21 29.703 4.459 2.393 1.00 0.00 H new ATOM 0 HG21 VAL A 21 28.181 4.630 5.050 1.00 0.00 H new ATOM 0 HG22 VAL A 21 28.739 3.127 4.278 1.00 0.00 H new ATOM 0 HG23 VAL A 21 29.207 3.493 5.956 1.00 0.00 H new ATOM 342 N GLU A 22 30.960 1.774 5.799 1.00 0.00 N ATOM 343 CA GLU A 22 31.124 0.920 6.997 1.00 0.00 C ATOM 344 C GLU A 22 32.558 0.423 7.013 1.00 0.00 C ATOM 345 O GLU A 22 33.369 0.791 7.834 1.00 0.00 O ATOM 346 CB GLU A 22 30.196 -0.308 6.859 1.00 0.00 C ATOM 347 CG GLU A 22 30.892 -1.590 7.376 1.00 0.00 C ATOM 348 CD GLU A 22 29.850 -2.539 7.971 1.00 0.00 C ATOM 349 OE1 GLU A 22 29.321 -2.221 9.024 1.00 0.00 O ATOM 350 OE2 GLU A 22 29.598 -3.567 7.364 1.00 0.00 O ATOM 0 H GLU A 22 30.322 1.403 5.095 1.00 0.00 H new ATOM 0 HA GLU A 22 30.886 1.476 7.903 1.00 0.00 H new ATOM 0 HB2 GLU A 22 29.276 -0.138 7.419 1.00 0.00 H new ATOM 0 HB3 GLU A 22 29.913 -0.439 5.814 1.00 0.00 H new ATOM 0 HG2 GLU A 22 31.422 -2.082 6.560 1.00 0.00 H new ATOM 0 HG3 GLU A 22 31.636 -1.333 8.130 1.00 0.00 H new ATOM 357 N TRP A 23 32.836 -0.456 6.103 1.00 0.00 N ATOM 358 CA TRP A 23 34.169 -1.059 6.018 1.00 0.00 C ATOM 359 C TRP A 23 35.181 0.057 5.828 1.00 0.00 C ATOM 360 O TRP A 23 36.087 0.226 6.619 1.00 0.00 O ATOM 361 CB TRP A 23 34.132 -2.107 4.877 1.00 0.00 C ATOM 362 CG TRP A 23 34.632 -1.618 3.548 1.00 0.00 C ATOM 363 CD1 TRP A 23 33.942 -1.704 2.395 1.00 0.00 C ATOM 364 CD2 TRP A 23 35.914 -1.053 3.203 1.00 0.00 C ATOM 365 NE1 TRP A 23 34.722 -1.211 1.362 1.00 0.00 N ATOM 366 CE2 TRP A 23 35.957 -0.800 1.817 1.00 0.00 C ATOM 367 CE3 TRP A 23 37.014 -0.740 3.967 1.00 0.00 C ATOM 368 CZ2 TRP A 23 37.090 -0.251 1.212 1.00 0.00 C ATOM 369 CZ3 TRP A 23 38.165 -0.185 3.384 1.00 0.00 C ATOM 370 CH2 TRP A 23 38.204 0.056 2.002 1.00 0.00 C ATOM 0 H TRP A 23 32.174 -0.785 5.401 1.00 0.00 H new ATOM 0 HA TRP A 23 34.470 -1.588 6.922 1.00 0.00 H new ATOM 0 HB2 TRP A 23 34.727 -2.969 5.177 1.00 0.00 H new ATOM 0 HB3 TRP A 23 33.106 -2.454 4.757 1.00 0.00 H new ATOM 0 HD1 TRP A 23 32.940 -2.095 2.292 1.00 0.00 H new ATOM 0 HE1 TRP A 23 34.421 -1.159 0.389 1.00 0.00 H new ATOM 0 HE3 TRP A 23 36.992 -0.924 5.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 37.106 -0.066 0.148 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 39.020 0.056 3.999 1.00 0.00 H new ATOM 0 HH2 TRP A 23 39.090 0.477 1.550 1.00 0.00 H new ATOM 381 N LEU A 24 35.031 0.821 4.804 1.00 0.00 N ATOM 382 CA LEU A 24 35.961 1.947 4.553 1.00 0.00 C ATOM 383 C LEU A 24 36.323 2.649 5.868 1.00 0.00 C ATOM 384 O LEU A 24 37.403 3.187 6.013 1.00 0.00 O ATOM 385 CB LEU A 24 35.268 2.926 3.621 1.00 0.00 C ATOM 386 CG LEU A 24 35.784 2.713 2.202 1.00 0.00 C ATOM 387 CD1 LEU A 24 34.854 1.748 1.468 1.00 0.00 C ATOM 388 CD2 LEU A 24 35.815 4.050 1.471 1.00 0.00 C ATOM 0 H LEU A 24 34.290 0.716 4.111 1.00 0.00 H new ATOM 0 HA LEU A 24 36.882 1.575 4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 24 34.189 2.778 3.655 1.00 0.00 H new ATOM 0 HB3 LEU A 24 35.460 3.950 3.941 1.00 0.00 H new ATOM 0 HG LEU A 24 36.790 2.295 2.234 1.00 0.00 H new ATOM 0 HD11 LEU A 24 35.219 1.593 0.453 1.00 0.00 H new ATOM 0 HD12 LEU A 24 34.830 0.794 1.995 1.00 0.00 H new ATOM 0 HD13 LEU A 24 33.849 2.168 1.432 1.00 0.00 H new ATOM 0 HD21 LEU A 24 36.184 3.901 0.456 1.00 0.00 H new ATOM 0 HD22 LEU A 24 34.809 4.468 1.434 1.00 0.00 H new ATOM 0 HD23 LEU A 24 36.475 4.738 1.999 1.00 0.00 H new ATOM 400 N ARG A 25 35.438 2.648 6.830 1.00 0.00 N ATOM 401 CA ARG A 25 35.754 3.316 8.128 1.00 0.00 C ATOM 402 C ARG A 25 37.030 2.705 8.709 1.00 0.00 C ATOM 403 O ARG A 25 37.974 3.399 9.032 1.00 0.00 O ATOM 404 CB ARG A 25 34.600 3.111 9.113 1.00 0.00 C ATOM 405 CG ARG A 25 35.047 3.521 10.518 1.00 0.00 C ATOM 406 CD ARG A 25 35.433 2.271 11.311 1.00 0.00 C ATOM 407 NE ARG A 25 36.717 2.512 12.028 1.00 0.00 N ATOM 408 CZ ARG A 25 36.891 2.038 13.231 1.00 0.00 C ATOM 409 NH1 ARG A 25 36.839 0.750 13.439 1.00 0.00 N ATOM 410 NH2 ARG A 25 37.119 2.851 14.226 1.00 0.00 N ATOM 0 H ARG A 25 34.515 2.217 6.775 1.00 0.00 H new ATOM 0 HA ARG A 25 35.897 4.384 7.960 1.00 0.00 H new ATOM 0 HB2 ARG A 25 33.738 3.703 8.807 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.287 2.067 9.110 1.00 0.00 H new ATOM 0 HG2 ARG A 25 35.895 4.203 10.458 1.00 0.00 H new ATOM 0 HG3 ARG A 25 34.244 4.055 11.026 1.00 0.00 H new ATOM 0 HD2 ARG A 25 34.647 2.023 12.024 1.00 0.00 H new ATOM 0 HD3 ARG A 25 35.534 1.418 10.639 1.00 0.00 H new ATOM 0 HE ARG A 25 37.460 3.047 11.578 1.00 0.00 H new ATOM 0 HH11 ARG A 25 36.662 0.114 12.661 1.00 0.00 H new ATOM 0 HH12 ARG A 25 36.975 0.379 14.379 1.00 0.00 H new ATOM 0 HH21 ARG A 25 37.161 3.857 14.063 1.00 0.00 H new ATOM 0 HH22 ARG A 25 37.255 2.480 15.167 1.00 0.00 H new ATOM 424 N LYS A 26 37.064 1.409 8.842 1.00 0.00 N ATOM 425 CA LYS A 26 38.274 0.744 9.398 1.00 0.00 C ATOM 426 C LYS A 26 39.492 1.102 8.538 1.00 0.00 C ATOM 427 O LYS A 26 40.619 1.056 8.989 1.00 0.00 O ATOM 428 CB LYS A 26 38.055 -0.779 9.405 1.00 0.00 C ATOM 429 CG LYS A 26 38.435 -1.378 8.046 1.00 0.00 C ATOM 430 CD LYS A 26 37.814 -2.769 7.905 1.00 0.00 C ATOM 431 CE LYS A 26 38.246 -3.646 9.082 1.00 0.00 C ATOM 432 NZ LYS A 26 38.228 -5.077 8.664 1.00 0.00 N ATOM 0 H LYS A 26 36.303 0.779 8.588 1.00 0.00 H new ATOM 0 HA LYS A 26 38.451 1.084 10.419 1.00 0.00 H new ATOM 0 HB2 LYS A 26 38.655 -1.236 10.192 1.00 0.00 H new ATOM 0 HB3 LYS A 26 37.012 -1.002 9.629 1.00 0.00 H new ATOM 0 HG2 LYS A 26 38.086 -0.730 7.242 1.00 0.00 H new ATOM 0 HG3 LYS A 26 39.519 -1.442 7.956 1.00 0.00 H new ATOM 0 HD2 LYS A 26 36.727 -2.692 7.876 1.00 0.00 H new ATOM 0 HD3 LYS A 26 38.127 -3.224 6.965 1.00 0.00 H new ATOM 0 HE2 LYS A 26 39.246 -3.364 9.412 1.00 0.00 H new ATOM 0 HE3 LYS A 26 37.576 -3.494 9.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 38.521 -5.676 9.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 37.266 -5.340 8.369 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 38.884 -5.215 7.869 1.00 0.00 H new ATOM 446 N LYS A 27 39.271 1.451 7.299 1.00 0.00 N ATOM 447 CA LYS A 27 40.410 1.805 6.405 1.00 0.00 C ATOM 448 C LYS A 27 41.224 2.940 7.029 1.00 0.00 C ATOM 449 O LYS A 27 42.431 2.992 6.904 1.00 0.00 O ATOM 450 CB LYS A 27 39.868 2.253 5.045 1.00 0.00 C ATOM 451 CG LYS A 27 40.817 1.789 3.939 1.00 0.00 C ATOM 452 CD LYS A 27 41.414 3.007 3.232 1.00 0.00 C ATOM 453 CE LYS A 27 42.105 2.559 1.943 1.00 0.00 C ATOM 454 NZ LYS A 27 43.520 3.027 1.950 1.00 0.00 N ATOM 0 H LYS A 27 38.349 1.506 6.867 1.00 0.00 H new ATOM 0 HA LYS A 27 41.051 0.933 6.274 1.00 0.00 H new ATOM 0 HB2 LYS A 27 38.873 1.837 4.883 1.00 0.00 H new ATOM 0 HB3 LYS A 27 39.768 3.338 5.021 1.00 0.00 H new ATOM 0 HG2 LYS A 27 41.612 1.175 4.362 1.00 0.00 H new ATOM 0 HG3 LYS A 27 40.281 1.167 3.223 1.00 0.00 H new ATOM 0 HD2 LYS A 27 40.630 3.730 3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 27 42.129 3.507 3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 27 42.070 1.473 1.858 1.00 0.00 H new ATOM 0 HE3 LYS A 27 41.581 2.964 1.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 43.991 2.723 1.074 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 43.542 4.065 2.012 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 44.016 2.620 2.769 1.00 0.00 H new ATOM 468 N LEU A 28 40.574 3.852 7.698 1.00 0.00 N ATOM 469 CA LEU A 28 41.312 4.984 8.326 1.00 0.00 C ATOM 470 C LEU A 28 41.750 4.593 9.738 1.00 0.00 C ATOM 471 O LEU A 28 42.867 4.845 10.143 1.00 0.00 O ATOM 472 CB LEU A 28 40.398 6.209 8.400 1.00 0.00 C ATOM 473 CG LEU A 28 40.484 6.995 7.091 1.00 0.00 C ATOM 474 CD1 LEU A 28 41.829 7.719 7.018 1.00 0.00 C ATOM 475 CD2 LEU A 28 40.359 6.032 5.907 1.00 0.00 C ATOM 0 H LEU A 28 39.564 3.862 7.837 1.00 0.00 H new ATOM 0 HA LEU A 28 42.191 5.218 7.726 1.00 0.00 H new ATOM 0 HB2 LEU A 28 39.369 5.897 8.581 1.00 0.00 H new ATOM 0 HB3 LEU A 28 40.691 6.843 9.237 1.00 0.00 H new ATOM 0 HG LEU A 28 39.675 7.725 7.053 1.00 0.00 H new ATOM 0 HD11 LEU A 28 41.890 8.279 6.085 1.00 0.00 H new ATOM 0 HD12 LEU A 28 41.919 8.405 7.860 1.00 0.00 H new ATOM 0 HD13 LEU A 28 42.638 6.989 7.057 1.00 0.00 H new ATOM 0 HD21 LEU A 28 40.420 6.592 4.974 1.00 0.00 H new ATOM 0 HD22 LEU A 28 41.167 5.302 5.945 1.00 0.00 H new ATOM 0 HD23 LEU A 28 39.400 5.516 5.958 1.00 0.00 H new ATOM 487 N GLN A 29 40.879 3.983 10.494 1.00 0.00 N ATOM 488 CA GLN A 29 41.250 3.584 11.880 1.00 0.00 C ATOM 489 C GLN A 29 41.888 2.193 11.866 1.00 0.00 C ATOM 490 O GLN A 29 41.829 1.465 12.837 1.00 0.00 O ATOM 491 CB GLN A 29 39.998 3.565 12.758 1.00 0.00 C ATOM 492 CG GLN A 29 40.204 4.491 13.957 1.00 0.00 C ATOM 493 CD GLN A 29 40.806 3.696 15.117 1.00 0.00 C ATOM 494 OE1 GLN A 29 42.005 3.694 15.310 1.00 0.00 O ATOM 495 NE2 GLN A 29 40.017 3.016 15.902 1.00 0.00 N ATOM 0 H GLN A 29 39.928 3.744 10.212 1.00 0.00 H new ATOM 0 HA GLN A 29 41.965 4.302 12.282 1.00 0.00 H new ATOM 0 HB2 GLN A 29 39.131 3.887 12.181 1.00 0.00 H new ATOM 0 HB3 GLN A 29 39.795 2.550 13.099 1.00 0.00 H new ATOM 0 HG2 GLN A 29 40.864 5.314 13.685 1.00 0.00 H new ATOM 0 HG3 GLN A 29 39.253 4.931 14.258 1.00 0.00 H new ATOM 0 HE21 GLN A 29 39.010 3.018 15.739 1.00 0.00 H new ATOM 0 HE22 GLN A 29 40.407 2.482 16.679 1.00 0.00 H new ATOM 504 N ASP A 30 42.505 1.819 10.778 1.00 0.00 N ATOM 505 CA ASP A 30 43.150 0.479 10.715 1.00 0.00 C ATOM 506 C ASP A 30 44.475 0.526 11.478 1.00 0.00 C ATOM 507 O ASP A 30 44.772 -0.336 12.279 1.00 0.00 O ATOM 508 CB ASP A 30 43.415 0.103 9.255 1.00 0.00 C ATOM 509 CG ASP A 30 43.585 -1.413 9.142 1.00 0.00 C ATOM 510 OD1 ASP A 30 44.542 -1.926 9.698 1.00 0.00 O ATOM 511 OD2 ASP A 30 42.754 -2.036 8.502 1.00 0.00 O ATOM 0 H ASP A 30 42.590 2.383 9.932 1.00 0.00 H new ATOM 0 HA ASP A 30 42.492 -0.265 11.163 1.00 0.00 H new ATOM 0 HB2 ASP A 30 42.588 0.435 8.627 1.00 0.00 H new ATOM 0 HB3 ASP A 30 44.311 0.608 8.895 1.00 0.00 H new ATOM 516 N VAL A 31 45.272 1.532 11.235 1.00 0.00 N ATOM 517 CA VAL A 31 46.576 1.640 11.945 1.00 0.00 C ATOM 518 C VAL A 31 47.525 0.556 11.437 1.00 0.00 C ATOM 519 O VAL A 31 47.184 -0.609 11.393 1.00 0.00 O ATOM 520 CB VAL A 31 46.362 1.451 13.447 1.00 0.00 C ATOM 521 CG1 VAL A 31 47.614 1.906 14.200 1.00 0.00 C ATOM 522 CG2 VAL A 31 45.162 2.284 13.901 1.00 0.00 C ATOM 0 H VAL A 31 45.075 2.284 10.574 1.00 0.00 H new ATOM 0 HA VAL A 31 47.005 2.624 11.757 1.00 0.00 H new ATOM 0 HB VAL A 31 46.173 0.399 13.658 1.00 0.00 H new ATOM 0 HG11 VAL A 31 47.463 1.772 15.271 1.00 0.00 H new ATOM 0 HG12 VAL A 31 48.469 1.312 13.877 1.00 0.00 H new ATOM 0 HG13 VAL A 31 47.803 2.959 13.989 1.00 0.00 H new ATOM 0 HG21 VAL A 31 45.010 2.149 14.972 1.00 0.00 H new ATOM 0 HG22 VAL A 31 45.350 3.337 13.691 1.00 0.00 H new ATOM 0 HG23 VAL A 31 44.270 1.960 13.364 1.00 0.00 H new ATOM 532 N HIS A 32 48.718 0.925 11.061 1.00 0.00 N ATOM 533 CA HIS A 32 49.680 -0.097 10.569 1.00 0.00 C ATOM 534 C HIS A 32 49.669 -1.282 11.537 1.00 0.00 C ATOM 535 O HIS A 32 49.581 -2.423 11.131 1.00 0.00 O ATOM 536 CB HIS A 32 51.086 0.508 10.500 1.00 0.00 C ATOM 537 CG HIS A 32 51.582 0.803 11.888 1.00 0.00 C ATOM 538 ND1 HIS A 32 52.542 0.021 12.511 1.00 0.00 N ATOM 539 CD2 HIS A 32 51.268 1.795 12.785 1.00 0.00 C ATOM 540 CE1 HIS A 32 52.770 0.549 13.728 1.00 0.00 C ATOM 541 NE2 HIS A 32 52.019 1.632 13.946 1.00 0.00 N ATOM 0 H HIS A 32 49.066 1.884 11.073 1.00 0.00 H new ATOM 0 HA HIS A 32 49.394 -0.431 9.572 1.00 0.00 H new ATOM 0 HB2 HIS A 32 51.765 -0.183 10.000 1.00 0.00 H new ATOM 0 HB3 HIS A 32 51.070 1.423 9.908 1.00 0.00 H new ATOM 0 HD2 HIS A 32 50.548 2.582 12.615 1.00 0.00 H new ATOM 0 HE1 HIS A 32 53.474 0.146 14.441 1.00 0.00 H new ATOM 0 HE2 HIS A 32 52.000 2.214 14.783 1.00 0.00 H new ATOM 549 N ASN A 33 49.739 -1.008 12.815 1.00 0.00 N ATOM 550 CA ASN A 33 49.716 -2.100 13.834 1.00 0.00 C ATOM 551 C ASN A 33 50.472 -3.326 13.317 1.00 0.00 C ATOM 552 O ASN A 33 49.894 -4.217 12.726 1.00 0.00 O ATOM 553 CB ASN A 33 48.264 -2.484 14.128 1.00 0.00 C ATOM 554 CG ASN A 33 48.225 -3.554 15.221 1.00 0.00 C ATOM 555 OD1 ASN A 33 48.894 -4.564 15.123 1.00 0.00 O ATOM 556 ND2 ASN A 33 47.463 -3.375 16.265 1.00 0.00 N ATOM 0 H ASN A 33 49.812 -0.066 13.199 1.00 0.00 H new ATOM 0 HA ASN A 33 50.199 -1.747 14.745 1.00 0.00 H new ATOM 0 HB2 ASN A 33 47.702 -1.605 14.446 1.00 0.00 H new ATOM 0 HB3 ASN A 33 47.786 -2.858 13.222 1.00 0.00 H new ATOM 0 HD21 ASN A 33 47.429 -4.083 16.999 1.00 0.00 H new ATOM 0 HD22 ASN A 33 46.902 -2.527 16.347 1.00 0.00 H new ATOM 563 N PHE A 34 51.756 -3.385 13.536 1.00 0.00 N ATOM 564 CA PHE A 34 52.533 -4.561 13.057 1.00 0.00 C ATOM 565 C PHE A 34 52.236 -4.795 11.574 1.00 0.00 C ATOM 566 O PHE A 34 51.436 -5.668 11.281 1.00 0.00 O ATOM 567 CB PHE A 34 52.119 -5.795 13.863 1.00 0.00 C ATOM 568 CG PHE A 34 53.029 -6.954 13.531 1.00 0.00 C ATOM 569 CD1 PHE A 34 54.363 -6.943 13.957 1.00 0.00 C ATOM 570 CD2 PHE A 34 52.536 -8.042 12.802 1.00 0.00 C ATOM 571 CE1 PHE A 34 55.203 -8.022 13.653 1.00 0.00 C ATOM 572 CE2 PHE A 34 53.376 -9.119 12.497 1.00 0.00 C ATOM 573 CZ PHE A 34 54.709 -9.109 12.923 1.00 0.00 C ATOM 574 OXT PHE A 34 52.812 -4.094 10.758 1.00 0.00 O ATOM 0 H PHE A 34 52.299 -2.673 14.024 1.00 0.00 H new ATOM 0 HA PHE A 34 53.600 -4.378 13.188 1.00 0.00 H new ATOM 0 HB2 PHE A 34 52.168 -5.577 14.930 1.00 0.00 H new ATOM 0 HB3 PHE A 34 51.085 -6.057 13.638 1.00 0.00 H new ATOM 0 HD1 PHE A 34 54.744 -6.103 14.519 1.00 0.00 H new ATOM 0 HD2 PHE A 34 51.507 -8.051 12.475 1.00 0.00 H new ATOM 0 HE1 PHE A 34 56.232 -8.015 13.982 1.00 0.00 H new ATOM 0 HE2 PHE A 34 52.996 -9.958 11.933 1.00 0.00 H new ATOM 0 HZ PHE A 34 55.357 -9.941 12.688 1.00 0.00 H new TER 584 PHE A 34