USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=4 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 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 6 GLN : amide:sc= -0.807 K(o=-6.5,f=-1.5) USER MOD Set 1.2: A 9 HIS : no HD1:sc= -4.13! K(o=-6.5!,f=-0.86) USER MOD Set 1.3: A 10 ASN : amide:sc= -1.6 K(o=-6.5,f=-0.86) USER MOD Single : A 1 SER N :NH3+ -149:sc= 0.198 (180deg=0.00898) USER MOD Single : A 1 SER OG : rot 41:sc= 0.139 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 14 HIS : no HD1:sc= -1.15 K(o=-1.1,f=-0.33) USER MOD Single : A 16 ASN : amide:sc= -1.15 K(o=-1.2,f=-9.4!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -0.648 (180deg=-0.811) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.169 X(o=-0.17,f=-0.39) USER MOD Single : A 33 ASN : amide:sc= -0.437 K(o=-0.44,f=-2.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 19.390 12.122 -20.386 1.00 0.00 N ATOM 2 CA SER A 1 19.371 11.334 -19.121 1.00 0.00 C ATOM 3 C SER A 1 20.807 11.020 -18.694 1.00 0.00 C ATOM 4 O SER A 1 21.608 10.549 -19.477 1.00 0.00 O ATOM 5 CB SER A 1 18.610 10.028 -19.347 1.00 0.00 C ATOM 6 OG SER A 1 18.972 9.486 -20.610 1.00 0.00 O ATOM 0 H1 SER A 1 18.569 12.760 -20.410 1.00 0.00 H new ATOM 0 H2 SER A 1 20.265 12.682 -20.433 1.00 0.00 H new ATOM 0 H3 SER A 1 19.350 11.475 -21.199 1.00 0.00 H new ATOM 0 HA SER A 1 18.878 11.912 -18.340 1.00 0.00 H new ATOM 0 HB2 SER A 1 18.841 9.317 -18.554 1.00 0.00 H new ATOM 0 HB3 SER A 1 17.536 10.209 -19.310 1.00 0.00 H new ATOM 0 HG SER A 1 19.937 9.591 -20.747 1.00 0.00 H new ATOM 14 N VAL A 2 21.139 11.274 -17.458 1.00 0.00 N ATOM 15 CA VAL A 2 22.523 10.987 -16.986 1.00 0.00 C ATOM 16 C VAL A 2 22.502 9.771 -16.060 1.00 0.00 C ATOM 17 O VAL A 2 23.366 9.601 -15.223 1.00 0.00 O ATOM 18 CB VAL A 2 23.073 12.193 -16.223 1.00 0.00 C ATOM 19 CG1 VAL A 2 24.596 12.234 -16.366 1.00 0.00 C ATOM 20 CG2 VAL A 2 22.475 13.480 -16.794 1.00 0.00 C ATOM 0 H VAL A 2 20.513 11.667 -16.755 1.00 0.00 H new ATOM 0 HA VAL A 2 23.160 10.784 -17.847 1.00 0.00 H new ATOM 0 HB VAL A 2 22.806 12.106 -15.170 1.00 0.00 H new ATOM 0 HG11 VAL A 2 24.989 13.093 -15.823 1.00 0.00 H new ATOM 0 HG12 VAL A 2 25.025 11.319 -15.957 1.00 0.00 H new ATOM 0 HG13 VAL A 2 24.860 12.319 -17.420 1.00 0.00 H new ATOM 0 HG21 VAL A 2 22.869 14.338 -16.248 1.00 0.00 H new ATOM 0 HG22 VAL A 2 22.740 13.568 -17.848 1.00 0.00 H new ATOM 0 HG23 VAL A 2 21.390 13.453 -16.693 1.00 0.00 H new ATOM 30 N SER A 3 21.523 8.922 -16.205 1.00 0.00 N ATOM 31 CA SER A 3 21.454 7.718 -15.333 1.00 0.00 C ATOM 32 C SER A 3 22.420 6.658 -15.859 1.00 0.00 C ATOM 33 O SER A 3 22.070 5.837 -16.684 1.00 0.00 O ATOM 34 CB SER A 3 20.033 7.159 -15.337 1.00 0.00 C ATOM 35 OG SER A 3 19.114 8.205 -15.050 1.00 0.00 O ATOM 0 H SER A 3 20.770 9.010 -16.888 1.00 0.00 H new ATOM 0 HA SER A 3 21.729 7.992 -14.314 1.00 0.00 H new ATOM 0 HB2 SER A 3 19.807 6.717 -16.307 1.00 0.00 H new ATOM 0 HB3 SER A 3 19.941 6.365 -14.596 1.00 0.00 H new ATOM 0 HG SER A 3 18.201 7.849 -15.054 1.00 0.00 H new ATOM 41 N GLU A 4 23.633 6.671 -15.387 1.00 0.00 N ATOM 42 CA GLU A 4 24.627 5.666 -15.856 1.00 0.00 C ATOM 43 C GLU A 4 24.636 4.480 -14.890 1.00 0.00 C ATOM 44 O GLU A 4 24.070 3.440 -15.162 1.00 0.00 O ATOM 45 CB GLU A 4 26.017 6.304 -15.899 1.00 0.00 C ATOM 46 CG GLU A 4 26.181 7.089 -17.203 1.00 0.00 C ATOM 47 CD GLU A 4 26.497 8.552 -16.886 1.00 0.00 C ATOM 48 OE1 GLU A 4 27.601 8.814 -16.437 1.00 0.00 O ATOM 49 OE2 GLU A 4 25.631 9.385 -17.096 1.00 0.00 O ATOM 0 H GLU A 4 23.981 7.335 -14.695 1.00 0.00 H new ATOM 0 HA GLU A 4 24.358 5.322 -16.855 1.00 0.00 H new ATOM 0 HB2 GLU A 4 26.151 6.967 -15.044 1.00 0.00 H new ATOM 0 HB3 GLU A 4 26.784 5.533 -15.828 1.00 0.00 H new ATOM 0 HG2 GLU A 4 26.982 6.655 -17.802 1.00 0.00 H new ATOM 0 HG3 GLU A 4 25.268 7.024 -17.796 1.00 0.00 H new ATOM 56 N ILE A 5 25.273 4.629 -13.760 1.00 0.00 N ATOM 57 CA ILE A 5 25.311 3.508 -12.778 1.00 0.00 C ATOM 58 C ILE A 5 24.172 3.676 -11.770 1.00 0.00 C ATOM 59 O ILE A 5 24.229 3.180 -10.663 1.00 0.00 O ATOM 60 CB ILE A 5 26.664 3.488 -12.047 1.00 0.00 C ATOM 61 CG1 ILE A 5 26.702 4.565 -10.949 1.00 0.00 C ATOM 62 CG2 ILE A 5 27.793 3.737 -13.049 1.00 0.00 C ATOM 63 CD1 ILE A 5 26.752 5.964 -11.570 1.00 0.00 C ATOM 0 H ILE A 5 25.767 5.475 -13.475 1.00 0.00 H new ATOM 0 HA ILE A 5 25.189 2.563 -13.307 1.00 0.00 H new ATOM 0 HB ILE A 5 26.795 2.511 -11.582 1.00 0.00 H new ATOM 0 HG12 ILE A 5 25.822 4.475 -10.312 1.00 0.00 H new ATOM 0 HG13 ILE A 5 27.573 4.412 -10.312 1.00 0.00 H new ATOM 0 HG21 ILE A 5 28.751 3.722 -12.529 1.00 0.00 H new ATOM 0 HG22 ILE A 5 27.782 2.958 -13.811 1.00 0.00 H new ATOM 0 HG23 ILE A 5 27.652 4.709 -13.522 1.00 0.00 H new ATOM 0 HD11 ILE A 5 26.778 6.713 -10.778 1.00 0.00 H new ATOM 0 HD12 ILE A 5 27.646 6.057 -12.187 1.00 0.00 H new ATOM 0 HD13 ILE A 5 25.867 6.120 -12.187 1.00 0.00 H new ATOM 75 N GLN A 6 23.133 4.369 -12.148 1.00 0.00 N ATOM 76 CA GLN A 6 21.989 4.566 -11.214 1.00 0.00 C ATOM 77 C GLN A 6 21.000 3.410 -11.361 1.00 0.00 C ATOM 78 O GLN A 6 20.454 2.927 -10.392 1.00 0.00 O ATOM 79 CB GLN A 6 21.280 5.881 -11.541 1.00 0.00 C ATOM 80 CG GLN A 6 21.849 7.003 -10.671 1.00 0.00 C ATOM 81 CD GLN A 6 21.751 6.611 -9.196 1.00 0.00 C ATOM 82 OE1 GLN A 6 20.674 6.569 -8.636 1.00 0.00 O ATOM 83 NE2 GLN A 6 22.840 6.319 -8.537 1.00 0.00 N ATOM 0 H GLN A 6 23.027 4.807 -13.063 1.00 0.00 H new ATOM 0 HA GLN A 6 22.363 4.597 -10.191 1.00 0.00 H new ATOM 0 HB2 GLN A 6 21.411 6.123 -12.596 1.00 0.00 H new ATOM 0 HB3 GLN A 6 20.209 5.781 -11.367 1.00 0.00 H new ATOM 0 HG2 GLN A 6 22.889 7.192 -10.939 1.00 0.00 H new ATOM 0 HG3 GLN A 6 21.300 7.928 -10.849 1.00 0.00 H new ATOM 0 HE21 GLN A 6 23.745 6.354 -9.006 1.00 0.00 H new ATOM 0 HE22 GLN A 6 22.786 6.056 -7.553 1.00 0.00 H new ATOM 92 N LEU A 7 20.758 2.957 -12.562 1.00 0.00 N ATOM 93 CA LEU A 7 19.798 1.833 -12.732 1.00 0.00 C ATOM 94 C LEU A 7 20.359 0.581 -12.073 1.00 0.00 C ATOM 95 O LEU A 7 19.666 -0.395 -11.862 1.00 0.00 O ATOM 96 CB LEU A 7 19.529 1.586 -14.215 1.00 0.00 C ATOM 97 CG LEU A 7 18.184 2.212 -14.579 1.00 0.00 C ATOM 98 CD1 LEU A 7 17.077 1.544 -13.759 1.00 0.00 C ATOM 99 CD2 LEU A 7 18.222 3.709 -14.259 1.00 0.00 C ATOM 0 H LEU A 7 21.178 3.312 -13.421 1.00 0.00 H new ATOM 0 HA LEU A 7 18.853 2.091 -12.254 1.00 0.00 H new ATOM 0 HB2 LEU A 7 20.324 2.020 -14.821 1.00 0.00 H new ATOM 0 HB3 LEU A 7 19.517 0.516 -14.424 1.00 0.00 H new ATOM 0 HG LEU A 7 17.987 2.070 -15.642 1.00 0.00 H new ATOM 0 HD11 LEU A 7 16.115 1.988 -14.016 1.00 0.00 H new ATOM 0 HD12 LEU A 7 17.054 0.477 -13.980 1.00 0.00 H new ATOM 0 HD13 LEU A 7 17.272 1.691 -12.697 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.264 4.161 -14.517 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.414 3.849 -13.195 1.00 0.00 H new ATOM 0 HD23 LEU A 7 19.015 4.185 -14.837 1.00 0.00 H new HETATM 111 N NLE A 8 21.598 0.625 -11.710 1.00 0.00 N HETATM 112 CA NLE A 8 22.217 -0.532 -11.015 1.00 0.00 C HETATM 113 C NLE A 8 21.940 -0.353 -9.528 1.00 0.00 C HETATM 114 O NLE A 8 21.793 -1.298 -8.782 1.00 0.00 O HETATM 115 CB NLE A 8 23.728 -0.545 -11.262 1.00 0.00 C HETATM 116 CG NLE A 8 24.395 -1.511 -10.281 1.00 0.00 C HETATM 117 CD NLE A 8 24.863 -0.741 -9.044 1.00 0.00 C HETATM 118 CE NLE A 8 25.037 -1.711 -7.874 1.00 0.00 C HETATM 0 HG3 NLE A 8 23.694 -2.294 -9.991 1.00 0.00 H new HETATM 0 HG2 NLE A 8 25.242 -2.003 -10.758 1.00 0.00 H new HETATM 0 HE3 NLE A 8 24.085 -2.197 -7.660 1.00 0.00 H new HETATM 0 HE2 NLE A 8 25.780 -2.465 -8.134 1.00 0.00 H new HETATM 0 HE1 NLE A 8 25.370 -1.162 -6.993 1.00 0.00 H new HETATM 0 HD3 NLE A 8 25.805 -0.234 -9.253 1.00 0.00 H new HETATM 0 HD2 NLE A 8 24.137 0.030 -8.786 1.00 0.00 H new HETATM 0 HB3 NLE A 8 23.937 -0.849 -12.288 1.00 0.00 H new HETATM 0 HB2 NLE A 8 24.137 0.458 -11.137 1.00 0.00 H new HETATM 0 HA NLE A 8 21.806 -1.472 -11.382 1.00 0.00 H new ATOM 130 N HIS A 9 21.847 0.878 -9.111 1.00 0.00 N ATOM 131 CA HIS A 9 21.554 1.181 -7.688 1.00 0.00 C ATOM 132 C HIS A 9 20.053 0.967 -7.454 1.00 0.00 C ATOM 133 O HIS A 9 19.606 0.749 -6.345 1.00 0.00 O ATOM 134 CB HIS A 9 21.966 2.646 -7.412 1.00 0.00 C ATOM 135 CG HIS A 9 20.782 3.488 -7.001 1.00 0.00 C ATOM 136 ND1 HIS A 9 20.649 3.999 -5.720 1.00 0.00 N ATOM 137 CD2 HIS A 9 19.670 3.911 -7.691 1.00 0.00 C ATOM 138 CE1 HIS A 9 19.497 4.693 -5.677 1.00 0.00 C ATOM 139 NE2 HIS A 9 18.861 4.671 -6.852 1.00 0.00 N ATOM 0 H HIS A 9 21.964 1.698 -9.707 1.00 0.00 H new ATOM 0 HA HIS A 9 22.108 0.531 -7.011 1.00 0.00 H new ATOM 0 HB2 HIS A 9 22.721 2.670 -6.626 1.00 0.00 H new ATOM 0 HB3 HIS A 9 22.423 3.071 -8.306 1.00 0.00 H new ATOM 0 HD2 HIS A 9 19.457 3.687 -8.726 1.00 0.00 H new ATOM 0 HE1 HIS A 9 19.131 5.205 -4.800 1.00 0.00 H new ATOM 0 HE2 HIS A 9 17.973 5.116 -7.084 1.00 0.00 H new ATOM 147 N ASN A 10 19.278 1.039 -8.502 1.00 0.00 N ATOM 148 CA ASN A 10 17.808 0.854 -8.367 1.00 0.00 C ATOM 149 C ASN A 10 17.467 -0.639 -8.397 1.00 0.00 C ATOM 150 O ASN A 10 17.075 -1.215 -7.401 1.00 0.00 O ATOM 151 CB ASN A 10 17.106 1.560 -9.530 1.00 0.00 C ATOM 152 CG ASN A 10 16.999 3.057 -9.230 1.00 0.00 C ATOM 153 OD1 ASN A 10 16.309 3.455 -8.312 1.00 0.00 O ATOM 154 ND2 ASN A 10 17.657 3.910 -9.969 1.00 0.00 N ATOM 0 H ASN A 10 19.604 1.219 -9.452 1.00 0.00 H new ATOM 0 HA ASN A 10 17.474 1.278 -7.420 1.00 0.00 H new ATOM 0 HB2 ASN A 10 17.662 1.403 -10.454 1.00 0.00 H new ATOM 0 HB3 ASN A 10 16.113 1.137 -9.680 1.00 0.00 H new ATOM 0 HD21 ASN A 10 17.592 4.909 -9.775 1.00 0.00 H new ATOM 0 HD22 ASN A 10 18.236 3.577 -10.740 1.00 0.00 H new ATOM 161 N LEU A 11 17.604 -1.268 -9.533 1.00 0.00 N ATOM 162 CA LEU A 11 17.277 -2.720 -9.628 1.00 0.00 C ATOM 163 C LEU A 11 18.560 -3.551 -9.557 1.00 0.00 C ATOM 164 O LEU A 11 18.524 -4.765 -9.569 1.00 0.00 O ATOM 165 CB LEU A 11 16.571 -2.993 -10.958 1.00 0.00 C ATOM 166 CG LEU A 11 16.231 -4.481 -11.064 1.00 0.00 C ATOM 167 CD1 LEU A 11 14.844 -4.647 -11.688 1.00 0.00 C ATOM 168 CD2 LEU A 11 17.271 -5.177 -11.945 1.00 0.00 C ATOM 0 H LEU A 11 17.928 -0.839 -10.400 1.00 0.00 H new ATOM 0 HA LEU A 11 16.625 -2.995 -8.799 1.00 0.00 H new ATOM 0 HB2 LEU A 11 15.662 -2.396 -11.027 1.00 0.00 H new ATOM 0 HB3 LEU A 11 17.211 -2.696 -11.789 1.00 0.00 H new ATOM 0 HG LEU A 11 16.236 -4.926 -10.069 1.00 0.00 H new ATOM 0 HD11 LEU A 11 14.603 -5.707 -11.763 1.00 0.00 H new ATOM 0 HD12 LEU A 11 14.102 -4.150 -11.063 1.00 0.00 H new ATOM 0 HD13 LEU A 11 14.837 -4.202 -12.683 1.00 0.00 H new ATOM 0 HD21 LEU A 11 17.031 -6.237 -12.022 1.00 0.00 H new ATOM 0 HD22 LEU A 11 17.264 -4.730 -12.939 1.00 0.00 H new ATOM 0 HD23 LEU A 11 18.260 -5.060 -11.502 1.00 0.00 H new ATOM 180 N GLY A 12 19.695 -2.911 -9.490 1.00 0.00 N ATOM 181 CA GLY A 12 20.973 -3.675 -9.427 1.00 0.00 C ATOM 182 C GLY A 12 21.491 -3.707 -7.989 1.00 0.00 C ATOM 183 O GLY A 12 22.638 -4.022 -7.741 1.00 0.00 O ATOM 0 H GLY A 12 19.793 -1.896 -9.476 1.00 0.00 H new ATOM 0 HA2 GLY A 12 20.817 -4.691 -9.789 1.00 0.00 H new ATOM 0 HA3 GLY A 12 21.715 -3.214 -10.080 1.00 0.00 H new HETATM 187 N ORN A 13 20.660 -3.383 -7.036 1.00 0.00 N HETATM 188 CA ORN A 13 21.118 -3.400 -5.618 1.00 0.00 C HETATM 189 CB ORN A 13 20.121 -2.634 -4.744 1.00 0.00 C HETATM 190 CG ORN A 13 20.884 -1.703 -3.800 1.00 0.00 C HETATM 191 CD ORN A 13 19.939 -1.191 -2.711 1.00 0.00 C HETATM 192 NE ORN A 13 20.643 -1.206 -1.398 1.00 0.00 N HETATM 193 C ORN A 13 21.214 -4.849 -5.139 1.00 0.00 C HETATM 194 O ORN A 13 20.317 -5.365 -4.503 1.00 0.00 O HETATM 0 HG3 ORN A 13 21.722 -2.234 -3.348 1.00 0.00 H new HETATM 0 HG2 ORN A 13 21.301 -0.864 -4.358 1.00 0.00 H new HETATM 0 HD3 ORN A 13 19.608 -0.180 -2.947 1.00 0.00 H new HETATM 0 HD2 ORN A 13 19.047 -1.816 -2.665 1.00 0.00 H new HETATM 0 HB3 ORN A 13 19.440 -2.057 -5.370 1.00 0.00 H new HETATM 0 HB2 ORN A 13 19.512 -3.332 -4.170 1.00 0.00 H new HETATM 0 HA ORN A 13 22.096 -2.924 -5.544 1.00 0.00 H new HETATM 0 H ORN A 13 19.795 -2.904 -7.287 1.00 0.00 H new ATOM 204 N HIS A 14 22.298 -5.509 -5.443 1.00 0.00 N ATOM 205 CA HIS A 14 22.459 -6.924 -5.014 1.00 0.00 C ATOM 206 C HIS A 14 22.797 -6.969 -3.517 1.00 0.00 C ATOM 207 O HIS A 14 22.150 -6.328 -2.712 1.00 0.00 O ATOM 208 CB HIS A 14 23.583 -7.566 -5.829 1.00 0.00 C ATOM 209 CG HIS A 14 23.293 -7.408 -7.297 1.00 0.00 C ATOM 210 ND1 HIS A 14 22.423 -8.249 -7.973 1.00 0.00 N ATOM 211 CD2 HIS A 14 23.753 -6.514 -8.232 1.00 0.00 C ATOM 212 CE1 HIS A 14 22.386 -7.847 -9.257 1.00 0.00 C ATOM 213 NE2 HIS A 14 23.179 -6.793 -9.469 1.00 0.00 N ATOM 0 H HIS A 14 23.081 -5.126 -5.972 1.00 0.00 H new ATOM 0 HA HIS A 14 21.533 -7.473 -5.182 1.00 0.00 H new ATOM 0 HB2 HIS A 14 24.537 -7.099 -5.584 1.00 0.00 H new ATOM 0 HB3 HIS A 14 23.671 -8.623 -5.577 1.00 0.00 H new ATOM 0 HD2 HIS A 14 24.454 -5.716 -8.037 1.00 0.00 H new ATOM 0 HE1 HIS A 14 21.788 -8.319 -10.023 1.00 0.00 H new ATOM 0 HE2 HIS A 14 23.331 -6.299 -10.348 1.00 0.00 H new ATOM 221 N LEU A 15 23.799 -7.717 -3.130 1.00 0.00 N ATOM 222 CA LEU A 15 24.152 -7.783 -1.682 1.00 0.00 C ATOM 223 C LEU A 15 25.115 -6.649 -1.341 1.00 0.00 C ATOM 224 O LEU A 15 25.776 -6.665 -0.321 1.00 0.00 O ATOM 225 CB LEU A 15 24.804 -9.133 -1.337 1.00 0.00 C ATOM 226 CG LEU A 15 25.501 -9.727 -2.563 1.00 0.00 C ATOM 227 CD1 LEU A 15 26.620 -10.666 -2.107 1.00 0.00 C ATOM 228 CD2 LEU A 15 24.485 -10.516 -3.393 1.00 0.00 C ATOM 0 H LEU A 15 24.383 -8.280 -3.749 1.00 0.00 H new ATOM 0 HA LEU A 15 23.238 -7.682 -1.098 1.00 0.00 H new ATOM 0 HB2 LEU A 15 25.526 -8.998 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.046 -9.826 -0.972 1.00 0.00 H new ATOM 0 HG LEU A 15 25.922 -8.923 -3.167 1.00 0.00 H new ATOM 0 HD11 LEU A 15 27.117 -11.090 -2.979 1.00 0.00 H new ATOM 0 HD12 LEU A 15 27.343 -10.108 -1.512 1.00 0.00 H new ATOM 0 HD13 LEU A 15 26.197 -11.470 -1.504 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.980 -10.940 -4.267 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.066 -11.320 -2.787 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.684 -9.851 -3.716 1.00 0.00 H new ATOM 240 N ASN A 16 25.192 -5.658 -2.183 1.00 0.00 N ATOM 241 CA ASN A 16 26.104 -4.514 -1.905 1.00 0.00 C ATOM 242 C ASN A 16 25.548 -3.709 -0.728 1.00 0.00 C ATOM 243 O ASN A 16 26.229 -2.892 -0.140 1.00 0.00 O ATOM 244 CB ASN A 16 26.203 -3.620 -3.145 1.00 0.00 C ATOM 245 CG ASN A 16 24.906 -2.824 -3.311 1.00 0.00 C ATOM 246 OD1 ASN A 16 23.846 -3.279 -2.929 1.00 0.00 O ATOM 247 ND2 ASN A 16 24.946 -1.644 -3.868 1.00 0.00 N ATOM 0 H ASN A 16 24.663 -5.590 -3.052 1.00 0.00 H new ATOM 0 HA ASN A 16 27.098 -4.886 -1.657 1.00 0.00 H new ATOM 0 HB2 ASN A 16 27.049 -2.940 -3.048 1.00 0.00 H new ATOM 0 HB3 ASN A 16 26.383 -4.229 -4.031 1.00 0.00 H new ATOM 0 HD21 ASN A 16 24.088 -1.105 -3.982 1.00 0.00 H new ATOM 0 HD22 ASN A 16 25.835 -1.261 -4.189 1.00 0.00 H new ATOM 254 N GLU A 17 24.312 -3.941 -0.378 1.00 0.00 N ATOM 255 CA GLU A 17 23.705 -3.201 0.763 1.00 0.00 C ATOM 256 C GLU A 17 24.385 -3.642 2.059 1.00 0.00 C ATOM 257 O GLU A 17 24.650 -2.848 2.940 1.00 0.00 O ATOM 258 CB GLU A 17 22.211 -3.527 0.837 1.00 0.00 C ATOM 259 CG GLU A 17 21.396 -2.246 0.662 1.00 0.00 C ATOM 260 CD GLU A 17 20.654 -2.293 -0.676 1.00 0.00 C ATOM 261 OE1 GLU A 17 20.098 -3.305 -1.053 1.00 0.00 O ATOM 0 H GLU A 17 23.696 -4.613 -0.835 1.00 0.00 H new ATOM 0 HA GLU A 17 23.838 -2.128 0.623 1.00 0.00 H new ATOM 0 HB2 GLU A 17 21.947 -4.246 0.062 1.00 0.00 H new ATOM 0 HB3 GLU A 17 21.977 -3.991 1.795 1.00 0.00 H new ATOM 0 HG2 GLU A 17 20.685 -2.140 1.481 1.00 0.00 H new ATOM 0 HG3 GLU A 17 22.053 -1.377 0.696 1.00 0.00 H new HETATM 268 N NLE A 18 24.668 -4.908 2.174 1.00 0.00 N HETATM 269 CA NLE A 18 25.332 -5.427 3.401 1.00 0.00 C HETATM 270 C NLE A 18 26.851 -5.390 3.213 1.00 0.00 C HETATM 271 O NLE A 18 27.579 -6.164 3.802 1.00 0.00 O HETATM 272 CB NLE A 18 24.886 -6.870 3.633 1.00 0.00 C HETATM 273 CG NLE A 18 24.726 -7.128 5.131 1.00 0.00 C HETATM 274 CD NLE A 18 24.180 -8.541 5.345 1.00 0.00 C HETATM 275 CE NLE A 18 25.308 -9.558 5.159 1.00 0.00 C HETATM 0 HG3 NLE A 18 25.686 -7.016 5.636 1.00 0.00 H new HETATM 0 HG2 NLE A 18 24.049 -6.394 5.568 1.00 0.00 H new HETATM 0 HE3 NLE A 18 25.711 -9.474 4.150 1.00 0.00 H new HETATM 0 HE2 NLE A 18 26.099 -9.361 5.883 1.00 0.00 H new HETATM 0 HE1 NLE A 18 24.919 -10.565 5.311 1.00 0.00 H new HETATM 0 HD3 NLE A 18 23.756 -8.631 6.345 1.00 0.00 H new HETATM 0 HD2 NLE A 18 23.375 -8.742 4.638 1.00 0.00 H new HETATM 0 HB3 NLE A 18 23.942 -7.056 3.120 1.00 0.00 H new HETATM 0 HB2 NLE A 18 25.619 -7.559 3.212 1.00 0.00 H new HETATM 0 HA NLE A 18 25.058 -4.811 4.258 1.00 0.00 H new ATOM 287 N GLU A 19 27.332 -4.502 2.388 1.00 0.00 N ATOM 288 CA GLU A 19 28.803 -4.420 2.150 1.00 0.00 C ATOM 289 C GLU A 19 29.445 -3.451 3.147 1.00 0.00 C ATOM 290 O GLU A 19 30.647 -3.442 3.328 1.00 0.00 O ATOM 291 CB GLU A 19 29.058 -3.919 0.727 1.00 0.00 C ATOM 292 CG GLU A 19 29.841 -4.974 -0.055 1.00 0.00 C ATOM 293 CD GLU A 19 29.801 -4.635 -1.547 1.00 0.00 C ATOM 294 OE1 GLU A 19 30.088 -3.498 -1.883 1.00 0.00 O ATOM 295 OE2 GLU A 19 29.485 -5.519 -2.326 1.00 0.00 O ATOM 0 H GLU A 19 26.771 -3.828 1.867 1.00 0.00 H new ATOM 0 HA GLU A 19 29.240 -5.410 2.281 1.00 0.00 H new ATOM 0 HB2 GLU A 19 28.111 -3.711 0.229 1.00 0.00 H new ATOM 0 HB3 GLU A 19 29.616 -2.983 0.755 1.00 0.00 H new ATOM 0 HG2 GLU A 19 30.873 -5.009 0.294 1.00 0.00 H new ATOM 0 HG3 GLU A 19 29.413 -5.962 0.116 1.00 0.00 H new ATOM 302 N ARG A 20 28.661 -2.632 3.792 1.00 0.00 N ATOM 303 CA ARG A 20 29.238 -1.663 4.771 1.00 0.00 C ATOM 304 C ARG A 20 29.417 -2.337 6.123 1.00 0.00 C ATOM 305 O ARG A 20 30.464 -2.251 6.706 1.00 0.00 O ATOM 306 CB ARG A 20 28.309 -0.455 4.905 1.00 0.00 C ATOM 307 CG ARG A 20 27.867 0.000 3.512 1.00 0.00 C ATOM 308 CD ARG A 20 27.540 1.494 3.540 1.00 0.00 C ATOM 309 NE ARG A 20 27.323 1.978 2.148 1.00 0.00 N ATOM 310 CZ ARG A 20 28.329 2.061 1.321 1.00 0.00 C ATOM 311 NH1 ARG A 20 29.396 2.734 1.654 1.00 0.00 N ATOM 312 NH2 ARG A 20 28.269 1.465 0.161 1.00 0.00 N ATOM 0 H ARG A 20 27.647 -2.590 3.685 1.00 0.00 H new ATOM 0 HA ARG A 20 30.212 -1.327 4.414 1.00 0.00 H new ATOM 0 HB2 ARG A 20 27.439 -0.716 5.508 1.00 0.00 H new ATOM 0 HB3 ARG A 20 28.822 0.357 5.420 1.00 0.00 H new ATOM 0 HG2 ARG A 20 28.657 -0.196 2.787 1.00 0.00 H new ATOM 0 HG3 ARG A 20 26.993 -0.568 3.193 1.00 0.00 H new ATOM 0 HD2 ARG A 20 26.649 1.671 4.142 1.00 0.00 H new ATOM 0 HD3 ARG A 20 28.355 2.047 4.007 1.00 0.00 H new ATOM 0 HE ARG A 20 26.388 2.245 1.841 1.00 0.00 H new ATOM 0 HH11 ARG A 20 29.445 3.196 2.562 1.00 0.00 H new ATOM 0 HH12 ARG A 20 30.181 2.798 1.006 1.00 0.00 H new ATOM 0 HH21 ARG A 20 27.437 0.935 -0.098 1.00 0.00 H new ATOM 0 HH22 ARG A 20 29.055 1.529 -0.486 1.00 0.00 H new ATOM 326 N VAL A 21 28.448 -3.053 6.629 1.00 0.00 N ATOM 327 CA VAL A 21 28.683 -3.732 7.942 1.00 0.00 C ATOM 328 C VAL A 21 30.076 -4.363 7.890 1.00 0.00 C ATOM 329 O VAL A 21 30.757 -4.501 8.886 1.00 0.00 O ATOM 330 CB VAL A 21 27.618 -4.804 8.185 1.00 0.00 C ATOM 331 CG1 VAL A 21 27.494 -5.691 6.945 1.00 0.00 C ATOM 332 CG2 VAL A 21 28.024 -5.659 9.388 1.00 0.00 C ATOM 0 H VAL A 21 27.530 -3.196 6.208 1.00 0.00 H new ATOM 0 HA VAL A 21 28.620 -3.015 8.761 1.00 0.00 H new ATOM 0 HB VAL A 21 26.659 -4.327 8.385 1.00 0.00 H new ATOM 0 HG11 VAL A 21 26.736 -6.454 7.118 1.00 0.00 H new ATOM 0 HG12 VAL A 21 27.206 -5.081 6.089 1.00 0.00 H new ATOM 0 HG13 VAL A 21 28.452 -6.170 6.743 1.00 0.00 H new ATOM 0 HG21 VAL A 21 27.267 -6.423 9.563 1.00 0.00 H new ATOM 0 HG22 VAL A 21 28.983 -6.137 9.188 1.00 0.00 H new ATOM 0 HG23 VAL A 21 28.112 -5.026 10.271 1.00 0.00 H new ATOM 342 N GLU A 22 30.515 -4.675 6.702 1.00 0.00 N ATOM 343 CA GLU A 22 31.878 -5.220 6.508 1.00 0.00 C ATOM 344 C GLU A 22 32.873 -4.096 6.753 1.00 0.00 C ATOM 345 O GLU A 22 33.679 -4.116 7.661 1.00 0.00 O ATOM 346 CB GLU A 22 32.010 -5.677 5.037 1.00 0.00 C ATOM 347 CG GLU A 22 33.358 -5.227 4.424 1.00 0.00 C ATOM 348 CD GLU A 22 33.757 -6.187 3.303 1.00 0.00 C ATOM 349 OE1 GLU A 22 33.018 -7.128 3.066 1.00 0.00 O ATOM 350 OE2 GLU A 22 34.794 -5.964 2.700 1.00 0.00 O ATOM 0 H GLU A 22 29.972 -4.571 5.845 1.00 0.00 H new ATOM 0 HA GLU A 22 32.064 -6.054 7.185 1.00 0.00 H new ATOM 0 HB2 GLU A 22 31.929 -6.763 4.983 1.00 0.00 H new ATOM 0 HB3 GLU A 22 31.187 -5.266 4.452 1.00 0.00 H new ATOM 0 HG2 GLU A 22 33.271 -4.213 4.034 1.00 0.00 H new ATOM 0 HG3 GLU A 22 34.131 -5.208 5.193 1.00 0.00 H new ATOM 357 N TRP A 23 32.827 -3.143 5.878 1.00 0.00 N ATOM 358 CA TRP A 23 33.757 -2.008 5.927 1.00 0.00 C ATOM 359 C TRP A 23 33.477 -1.169 7.160 1.00 0.00 C ATOM 360 O TRP A 23 34.359 -0.921 7.951 1.00 0.00 O ATOM 361 CB TRP A 23 33.604 -1.253 4.593 1.00 0.00 C ATOM 362 CG TRP A 23 32.746 -0.024 4.657 1.00 0.00 C ATOM 363 CD1 TRP A 23 31.685 0.210 3.861 1.00 0.00 C ATOM 364 CD2 TRP A 23 32.895 1.151 5.481 1.00 0.00 C ATOM 365 NE1 TRP A 23 31.186 1.473 4.133 1.00 0.00 N ATOM 366 CE2 TRP A 23 31.908 2.095 5.130 1.00 0.00 C ATOM 367 CE3 TRP A 23 33.789 1.471 6.479 1.00 0.00 C ATOM 368 CZ2 TRP A 23 31.832 3.339 5.764 1.00 0.00 C ATOM 369 CZ3 TRP A 23 33.728 2.711 7.133 1.00 0.00 C ATOM 370 CH2 TRP A 23 32.753 3.650 6.770 1.00 0.00 C ATOM 0 H TRP A 23 32.159 -3.108 5.108 1.00 0.00 H new ATOM 0 HA TRP A 23 34.798 -2.314 6.026 1.00 0.00 H new ATOM 0 HB2 TRP A 23 34.594 -0.969 4.238 1.00 0.00 H new ATOM 0 HB3 TRP A 23 33.183 -1.934 3.853 1.00 0.00 H new ATOM 0 HD1 TRP A 23 31.287 -0.477 3.128 1.00 0.00 H new ATOM 0 HE1 TRP A 23 30.386 1.890 3.657 1.00 0.00 H new ATOM 0 HE3 TRP A 23 34.548 0.757 6.762 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 31.071 4.051 5.480 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 34.434 2.942 7.917 1.00 0.00 H new ATOM 0 HH2 TRP A 23 32.713 4.609 7.265 1.00 0.00 H new ATOM 381 N LEU A 24 32.273 -0.746 7.342 1.00 0.00 N ATOM 382 CA LEU A 24 31.924 0.058 8.543 1.00 0.00 C ATOM 383 C LEU A 24 32.708 -0.449 9.766 1.00 0.00 C ATOM 384 O LEU A 24 33.221 0.324 10.550 1.00 0.00 O ATOM 385 CB LEU A 24 30.437 -0.121 8.810 1.00 0.00 C ATOM 386 CG LEU A 24 29.714 1.221 8.758 1.00 0.00 C ATOM 387 CD1 LEU A 24 30.183 1.997 7.536 1.00 0.00 C ATOM 388 CD2 LEU A 24 28.214 0.973 8.637 1.00 0.00 C ATOM 0 H LEU A 24 31.497 -0.922 6.704 1.00 0.00 H new ATOM 0 HA LEU A 24 32.171 1.106 8.371 1.00 0.00 H new ATOM 0 HB2 LEU A 24 30.009 -0.799 8.072 1.00 0.00 H new ATOM 0 HB3 LEU A 24 30.291 -0.581 9.787 1.00 0.00 H new ATOM 0 HG LEU A 24 29.929 1.789 9.663 1.00 0.00 H new ATOM 0 HD11 LEU A 24 29.668 2.957 7.495 1.00 0.00 H new ATOM 0 HD12 LEU A 24 31.258 2.164 7.602 1.00 0.00 H new ATOM 0 HD13 LEU A 24 29.959 1.427 6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 24 27.689 1.928 8.599 1.00 0.00 H new ATOM 0 HD22 LEU A 24 28.011 0.411 7.726 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.869 0.403 9.500 1.00 0.00 H new ATOM 400 N ARG A 25 32.798 -1.745 9.931 1.00 0.00 N ATOM 401 CA ARG A 25 33.542 -2.307 11.101 1.00 0.00 C ATOM 402 C ARG A 25 34.898 -1.610 11.229 1.00 0.00 C ATOM 403 O ARG A 25 35.266 -1.135 12.285 1.00 0.00 O ATOM 404 CB ARG A 25 33.762 -3.809 10.894 1.00 0.00 C ATOM 405 CG ARG A 25 34.801 -4.317 11.898 1.00 0.00 C ATOM 406 CD ARG A 25 34.385 -5.692 12.422 1.00 0.00 C ATOM 407 NE ARG A 25 33.978 -6.558 11.281 1.00 0.00 N ATOM 408 CZ ARG A 25 32.990 -7.397 11.422 1.00 0.00 C ATOM 409 NH1 ARG A 25 33.038 -8.312 12.352 1.00 0.00 N ATOM 410 NH2 ARG A 25 31.955 -7.323 10.631 1.00 0.00 N ATOM 0 H ARG A 25 32.388 -2.439 9.306 1.00 0.00 H new ATOM 0 HA ARG A 25 32.962 -2.144 12.009 1.00 0.00 H new ATOM 0 HB2 ARG A 25 32.822 -4.346 11.024 1.00 0.00 H new ATOM 0 HB3 ARG A 25 34.101 -4.001 9.876 1.00 0.00 H new ATOM 0 HG2 ARG A 25 35.780 -4.380 11.422 1.00 0.00 H new ATOM 0 HG3 ARG A 25 34.894 -3.615 12.726 1.00 0.00 H new ATOM 0 HD2 ARG A 25 35.212 -6.151 12.964 1.00 0.00 H new ATOM 0 HD3 ARG A 25 33.560 -5.590 13.127 1.00 0.00 H new ATOM 0 HE ARG A 25 34.471 -6.495 10.391 1.00 0.00 H new ATOM 0 HH11 ARG A 25 33.849 -8.371 12.968 1.00 0.00 H new ATOM 0 HH12 ARG A 25 32.265 -8.968 12.462 1.00 0.00 H new ATOM 0 HH21 ARG A 25 31.919 -6.609 9.903 1.00 0.00 H new ATOM 0 HH22 ARG A 25 31.182 -7.979 10.740 1.00 0.00 H new ATOM 424 N LYS A 26 35.645 -1.560 10.161 1.00 0.00 N ATOM 425 CA LYS A 26 36.986 -0.906 10.195 1.00 0.00 C ATOM 426 C LYS A 26 36.837 0.628 10.130 1.00 0.00 C ATOM 427 O LYS A 26 37.637 1.306 9.516 1.00 0.00 O ATOM 428 CB LYS A 26 37.807 -1.412 8.993 1.00 0.00 C ATOM 429 CG LYS A 26 37.530 -0.555 7.751 1.00 0.00 C ATOM 430 CD LYS A 26 37.809 -1.373 6.488 1.00 0.00 C ATOM 431 CE LYS A 26 38.299 -0.441 5.378 1.00 0.00 C ATOM 432 NZ LYS A 26 39.482 -1.046 4.703 1.00 0.00 N ATOM 0 H LYS A 26 35.381 -1.948 9.255 1.00 0.00 H new ATOM 0 HA LYS A 26 37.495 -1.157 11.125 1.00 0.00 H new ATOM 0 HB2 LYS A 26 38.870 -1.381 9.233 1.00 0.00 H new ATOM 0 HB3 LYS A 26 37.557 -2.453 8.787 1.00 0.00 H new ATOM 0 HG2 LYS A 26 36.494 -0.216 7.755 1.00 0.00 H new ATOM 0 HG3 LYS A 26 38.157 0.336 7.765 1.00 0.00 H new ATOM 0 HD2 LYS A 26 38.559 -2.137 6.694 1.00 0.00 H new ATOM 0 HD3 LYS A 26 36.905 -1.892 6.170 1.00 0.00 H new ATOM 0 HE2 LYS A 26 37.502 -0.271 4.654 1.00 0.00 H new ATOM 0 HE3 LYS A 26 38.563 0.531 5.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 39.814 -0.411 3.949 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 40.244 -1.187 5.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 39.215 -1.963 4.291 1.00 0.00 H new ATOM 446 N LYS A 27 35.828 1.184 10.752 1.00 0.00 N ATOM 447 CA LYS A 27 35.649 2.662 10.709 1.00 0.00 C ATOM 448 C LYS A 27 36.069 3.272 12.050 1.00 0.00 C ATOM 449 O LYS A 27 36.442 4.425 12.126 1.00 0.00 O ATOM 450 CB LYS A 27 34.174 2.984 10.441 1.00 0.00 C ATOM 451 CG LYS A 27 33.982 4.492 10.211 1.00 0.00 C ATOM 452 CD LYS A 27 35.173 5.073 9.440 1.00 0.00 C ATOM 453 CE LYS A 27 34.901 6.543 9.116 1.00 0.00 C ATOM 454 NZ LYS A 27 33.726 6.640 8.206 1.00 0.00 N ATOM 0 H LYS A 27 35.123 0.677 11.286 1.00 0.00 H new ATOM 0 HA LYS A 27 36.267 3.080 9.915 1.00 0.00 H new ATOM 0 HB2 LYS A 27 33.828 2.431 9.568 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.566 2.659 11.285 1.00 0.00 H new ATOM 0 HG2 LYS A 27 33.061 4.667 9.655 1.00 0.00 H new ATOM 0 HG3 LYS A 27 33.878 5.002 11.169 1.00 0.00 H new ATOM 0 HD2 LYS A 27 36.083 4.982 10.033 1.00 0.00 H new ATOM 0 HD3 LYS A 27 35.334 4.510 8.520 1.00 0.00 H new ATOM 0 HE2 LYS A 27 34.711 7.100 10.034 1.00 0.00 H new ATOM 0 HE3 LYS A 27 35.777 6.991 8.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 33.672 7.600 7.810 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 33.828 5.952 7.433 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 32.857 6.435 8.739 1.00 0.00 H new ATOM 468 N LEU A 28 36.011 2.510 13.109 1.00 0.00 N ATOM 469 CA LEU A 28 36.407 3.056 14.438 1.00 0.00 C ATOM 470 C LEU A 28 37.115 1.970 15.251 1.00 0.00 C ATOM 471 O LEU A 28 37.278 2.087 16.449 1.00 0.00 O ATOM 472 CB LEU A 28 35.159 3.523 15.192 1.00 0.00 C ATOM 473 CG LEU A 28 34.129 2.392 15.228 1.00 0.00 C ATOM 474 CD1 LEU A 28 34.317 1.565 16.502 1.00 0.00 C ATOM 475 CD2 LEU A 28 32.720 2.989 15.211 1.00 0.00 C ATOM 0 H LEU A 28 35.707 1.536 13.111 1.00 0.00 H new ATOM 0 HA LEU A 28 37.083 3.899 14.294 1.00 0.00 H new ATOM 0 HB2 LEU A 28 35.424 3.819 16.207 1.00 0.00 H new ATOM 0 HB3 LEU A 28 34.734 4.400 14.704 1.00 0.00 H new ATOM 0 HG LEU A 28 34.265 1.750 14.358 1.00 0.00 H new ATOM 0 HD11 LEU A 28 33.582 0.760 16.525 1.00 0.00 H new ATOM 0 HD12 LEU A 28 35.321 1.140 16.515 1.00 0.00 H new ATOM 0 HD13 LEU A 28 34.182 2.205 17.374 1.00 0.00 H new ATOM 0 HD21 LEU A 28 31.984 2.185 15.237 1.00 0.00 H new ATOM 0 HD22 LEU A 28 32.586 3.631 16.082 1.00 0.00 H new ATOM 0 HD23 LEU A 28 32.585 3.576 14.303 1.00 0.00 H new ATOM 487 N GLN A 29 37.535 0.912 14.613 1.00 0.00 N ATOM 488 CA GLN A 29 38.229 -0.177 15.357 1.00 0.00 C ATOM 489 C GLN A 29 39.669 -0.317 14.853 1.00 0.00 C ATOM 490 O GLN A 29 40.470 -1.027 15.428 1.00 0.00 O ATOM 491 CB GLN A 29 37.483 -1.496 15.142 1.00 0.00 C ATOM 492 CG GLN A 29 37.136 -2.113 16.498 1.00 0.00 C ATOM 493 CD GLN A 29 36.687 -3.561 16.300 1.00 0.00 C ATOM 494 OE1 GLN A 29 35.516 -3.867 16.406 1.00 0.00 O ATOM 495 NE2 GLN A 29 37.576 -4.473 16.014 1.00 0.00 N ATOM 0 H GLN A 29 37.428 0.755 13.611 1.00 0.00 H new ATOM 0 HA GLN A 29 38.243 0.067 16.419 1.00 0.00 H new ATOM 0 HB2 GLN A 29 36.574 -1.322 14.566 1.00 0.00 H new ATOM 0 HB3 GLN A 29 38.099 -2.185 14.564 1.00 0.00 H new ATOM 0 HG2 GLN A 29 38.003 -2.077 17.158 1.00 0.00 H new ATOM 0 HG3 GLN A 29 36.345 -1.538 16.979 1.00 0.00 H new ATOM 0 HE21 GLN A 29 38.559 -4.217 15.925 1.00 0.00 H new ATOM 0 HE22 GLN A 29 37.287 -5.442 15.880 1.00 0.00 H new ATOM 504 N ASP A 30 40.005 0.352 13.784 1.00 0.00 N ATOM 505 CA ASP A 30 41.393 0.252 13.248 1.00 0.00 C ATOM 506 C ASP A 30 42.229 1.422 13.773 1.00 0.00 C ATOM 507 O ASP A 30 43.347 1.247 14.215 1.00 0.00 O ATOM 508 CB ASP A 30 41.352 0.295 11.720 1.00 0.00 C ATOM 509 CG ASP A 30 41.302 -1.133 11.171 1.00 0.00 C ATOM 510 OD1 ASP A 30 41.327 -2.054 11.970 1.00 0.00 O ATOM 511 OD2 ASP A 30 41.241 -1.280 9.962 1.00 0.00 O ATOM 0 H ASP A 30 39.379 0.963 13.259 1.00 0.00 H new ATOM 0 HA ASP A 30 41.842 -0.687 13.572 1.00 0.00 H new ATOM 0 HB2 ASP A 30 40.480 0.856 11.385 1.00 0.00 H new ATOM 0 HB3 ASP A 30 42.231 0.813 11.336 1.00 0.00 H new ATOM 516 N VAL A 31 41.690 2.612 13.729 1.00 0.00 N ATOM 517 CA VAL A 31 42.444 3.800 14.227 1.00 0.00 C ATOM 518 C VAL A 31 43.910 3.703 13.798 1.00 0.00 C ATOM 519 O VAL A 31 44.797 4.194 14.469 1.00 0.00 O ATOM 520 CB VAL A 31 42.360 3.851 15.753 1.00 0.00 C ATOM 521 CG1 VAL A 31 40.894 3.782 16.186 1.00 0.00 C ATOM 522 CG2 VAL A 31 43.122 2.663 16.346 1.00 0.00 C ATOM 0 H VAL A 31 40.757 2.813 13.368 1.00 0.00 H new ATOM 0 HA VAL A 31 42.008 4.706 13.806 1.00 0.00 H new ATOM 0 HB VAL A 31 42.801 4.782 16.110 1.00 0.00 H new ATOM 0 HG11 VAL A 31 40.834 3.818 17.274 1.00 0.00 H new ATOM 0 HG12 VAL A 31 40.350 4.627 15.764 1.00 0.00 H new ATOM 0 HG13 VAL A 31 40.453 2.851 15.829 1.00 0.00 H new ATOM 0 HG21 VAL A 31 43.062 2.699 17.434 1.00 0.00 H new ATOM 0 HG22 VAL A 31 42.680 1.733 15.989 1.00 0.00 H new ATOM 0 HG23 VAL A 31 44.167 2.710 16.038 1.00 0.00 H new ATOM 532 N HIS A 32 44.174 3.073 12.687 1.00 0.00 N ATOM 533 CA HIS A 32 45.583 2.946 12.220 1.00 0.00 C ATOM 534 C HIS A 32 46.021 4.251 11.552 1.00 0.00 C ATOM 535 O HIS A 32 46.888 4.949 12.040 1.00 0.00 O ATOM 536 CB HIS A 32 45.686 1.796 11.215 1.00 0.00 C ATOM 537 CG HIS A 32 45.964 0.514 11.951 1.00 0.00 C ATOM 538 ND1 HIS A 32 47.037 0.378 12.819 1.00 0.00 N ATOM 539 CD2 HIS A 32 45.315 -0.695 11.965 1.00 0.00 C ATOM 540 CE1 HIS A 32 47.001 -0.873 13.314 1.00 0.00 C ATOM 541 NE2 HIS A 32 45.972 -1.570 12.826 1.00 0.00 N ATOM 0 H HIS A 32 43.475 2.641 12.082 1.00 0.00 H new ATOM 0 HA HIS A 32 46.231 2.742 13.073 1.00 0.00 H new ATOM 0 HB2 HIS A 32 44.759 1.709 10.648 1.00 0.00 H new ATOM 0 HB3 HIS A 32 46.481 1.996 10.497 1.00 0.00 H new ATOM 0 HD2 HIS A 32 44.429 -0.932 11.395 1.00 0.00 H new ATOM 0 HE1 HIS A 32 47.718 -1.266 14.020 1.00 0.00 H new ATOM 0 HE2 HIS A 32 45.721 -2.536 13.038 1.00 0.00 H new ATOM 549 N ASN A 33 45.428 4.589 10.440 1.00 0.00 N ATOM 550 CA ASN A 33 45.813 5.850 9.747 1.00 0.00 C ATOM 551 C ASN A 33 45.814 7.002 10.753 1.00 0.00 C ATOM 552 O ASN A 33 46.800 7.692 10.920 1.00 0.00 O ATOM 553 CB ASN A 33 44.808 6.146 8.633 1.00 0.00 C ATOM 554 CG ASN A 33 45.304 7.327 7.799 1.00 0.00 C ATOM 555 OD1 ASN A 33 46.230 8.012 8.185 1.00 0.00 O ATOM 556 ND2 ASN A 33 44.724 7.597 6.662 1.00 0.00 N ATOM 0 H ASN A 33 44.695 4.047 9.982 1.00 0.00 H new ATOM 0 HA ASN A 33 46.809 5.741 9.318 1.00 0.00 H new ATOM 0 HB2 ASN A 33 44.682 5.268 8.000 1.00 0.00 H new ATOM 0 HB3 ASN A 33 43.832 6.374 9.061 1.00 0.00 H new ATOM 0 HD21 ASN A 33 45.048 8.383 6.098 1.00 0.00 H new ATOM 0 HD22 ASN A 33 43.946 7.022 6.337 1.00 0.00 H new ATOM 563 N PHE A 34 44.716 7.215 11.425 1.00 0.00 N ATOM 564 CA PHE A 34 44.653 8.320 12.422 1.00 0.00 C ATOM 565 C PHE A 34 43.384 8.175 13.262 1.00 0.00 C ATOM 566 O PHE A 34 42.348 8.645 12.821 1.00 0.00 O ATOM 567 CB PHE A 34 44.630 9.666 11.693 1.00 0.00 C ATOM 568 CG PHE A 34 45.990 10.317 11.791 1.00 0.00 C ATOM 569 CD1 PHE A 34 46.441 10.814 13.020 1.00 0.00 C ATOM 570 CD2 PHE A 34 46.798 10.426 10.653 1.00 0.00 C ATOM 571 CE1 PHE A 34 47.701 11.419 13.110 1.00 0.00 C ATOM 572 CE2 PHE A 34 48.057 11.031 10.743 1.00 0.00 C ATOM 573 CZ PHE A 34 48.509 11.528 11.972 1.00 0.00 C ATOM 574 OXT PHE A 34 43.468 7.593 14.332 1.00 0.00 O ATOM 0 H PHE A 34 43.859 6.671 11.326 1.00 0.00 H new ATOM 0 HA PHE A 34 45.527 8.274 13.071 1.00 0.00 H new ATOM 0 HB2 PHE A 34 44.360 9.520 10.647 1.00 0.00 H new ATOM 0 HB3 PHE A 34 43.872 10.316 12.131 1.00 0.00 H new ATOM 0 HD1 PHE A 34 45.818 10.731 13.898 1.00 0.00 H new ATOM 0 HD2 PHE A 34 46.450 10.043 9.705 1.00 0.00 H new ATOM 0 HE1 PHE A 34 48.049 11.802 14.058 1.00 0.00 H new ATOM 0 HE2 PHE A 34 48.680 11.115 9.865 1.00 0.00 H new ATOM 0 HZ PHE A 34 49.480 11.995 12.042 1.00 0.00 H new TER 584 PHE A 34