USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 43 CYS SG : rot 90:sc= 0.15 USER MOD Set 1.2: A 45 CYS SG : rot -73:sc= -0.486 USER MOD Set 1.3: A 47 ASN : amide:sc= 0 K(o=-4.3,f=-2) USER MOD Set 1.4: A 59 HIS : no HE2:sc= -5.36! K(o=-4.3!,f=-2) USER MOD Set 1.5: A 61 CYS SG : rot 119:sc= 1.38 USER MOD Set 2.1: A 28 CYS SG : rot 155:sc= -0.933 USER MOD Set 2.2: A 31 CYS SG : rot -41:sc= 0.145 USER MOD Set 2.3: A 50 CYS SG : rot -128:sc= 0.467 USER MOD Set 2.4: A 53 HIS : no HD1:sc= -6.33! C(o=-6.7!,f=-8.8!) USER MOD Single : A 1 GLY N :NH3+ 148:sc= 0.0288 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 56:sc= 1.33 USER MOD Single : A 5 SER OG : rot 11:sc= 0.503 USER MOD Single : A 6 SER OG : rot 31:sc= 0.85 USER MOD Single : A 9 HIS : no HD1:sc= -1.13 K(o=-1.1,f=-0.24) USER MOD Single : A 10 HIS : no HD1:sc= -0.882 X(o=-0.88,f=-0.89) USER MOD Single : A 15 LYS NZ :NH3+ -155:sc= -0.103 (180deg=-0.553) USER MOD Single : A 27 HIS : no HD1:sc= -0.177 K(o=-0.18,f=-0.9) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 135:sc= -0.292 (180deg=-1.35!) USER MOD Single : A 48 ASN : amide:sc= -0.0297 X(o=-0.03,f=0.048) USER MOD Single : A 52 SER OG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -0.215 X(o=-0.22,f=-0.16) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -30.334 72.378 -29.798 1.00 0.00 N ATOM 2 CA GLY A 1 -29.631 71.127 -30.014 1.00 0.00 C ATOM 3 C GLY A 1 -29.842 70.140 -28.883 1.00 0.00 C ATOM 4 O GLY A 1 -30.066 70.536 -27.739 1.00 0.00 O ATOM 0 H1 GLY A 1 -29.794 73.158 -30.224 1.00 0.00 H new ATOM 0 H2 GLY A 1 -31.275 72.328 -30.238 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.438 72.546 -28.777 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -29.969 70.681 -30.949 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -28.565 71.327 -30.123 1.00 0.00 H new ATOM 8 N SER A 2 -29.771 68.852 -29.202 1.00 0.00 N ATOM 9 CA SER A 2 -29.962 67.805 -28.205 1.00 0.00 C ATOM 10 C SER A 2 -29.613 66.436 -28.781 1.00 0.00 C ATOM 11 O SER A 2 -29.927 66.136 -29.932 1.00 0.00 O ATOM 12 CB SER A 2 -31.407 67.806 -27.704 1.00 0.00 C ATOM 13 OG SER A 2 -31.542 67.017 -26.535 1.00 0.00 O ATOM 0 H SER A 2 -29.583 68.508 -30.144 1.00 0.00 H new ATOM 0 HA SER A 2 -29.294 68.009 -27.368 1.00 0.00 H new ATOM 0 HB2 SER A 2 -31.722 68.828 -27.495 1.00 0.00 H new ATOM 0 HB3 SER A 2 -32.066 67.423 -28.483 1.00 0.00 H new ATOM 0 HG SER A 2 -32.474 67.035 -26.234 1.00 0.00 H new ATOM 19 N SER A 3 -28.960 65.610 -27.970 1.00 0.00 N ATOM 20 CA SER A 3 -28.563 64.273 -28.399 1.00 0.00 C ATOM 21 C SER A 3 -27.978 63.481 -27.234 1.00 0.00 C ATOM 22 O SER A 3 -27.481 64.054 -26.266 1.00 0.00 O ATOM 23 CB SER A 3 -27.543 64.361 -29.535 1.00 0.00 C ATOM 24 OG SER A 3 -28.186 64.392 -30.797 1.00 0.00 O ATOM 0 H SER A 3 -28.695 65.842 -27.013 1.00 0.00 H new ATOM 0 HA SER A 3 -29.452 63.754 -28.758 1.00 0.00 H new ATOM 0 HB2 SER A 3 -26.933 65.256 -29.412 1.00 0.00 H new ATOM 0 HB3 SER A 3 -26.868 63.507 -29.488 1.00 0.00 H new ATOM 0 HG SER A 3 -28.825 65.135 -30.820 1.00 0.00 H new ATOM 30 N GLY A 4 -28.041 62.156 -27.336 1.00 0.00 N ATOM 31 CA GLY A 4 -27.515 61.305 -26.285 1.00 0.00 C ATOM 32 C GLY A 4 -28.333 60.044 -26.096 1.00 0.00 C ATOM 33 O GLY A 4 -29.564 60.089 -26.093 1.00 0.00 O ATOM 0 H GLY A 4 -28.447 61.658 -28.128 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -26.486 61.035 -26.522 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -27.491 61.862 -25.349 1.00 0.00 H new ATOM 37 N SER A 5 -27.650 58.914 -25.939 1.00 0.00 N ATOM 38 CA SER A 5 -28.322 57.634 -25.754 1.00 0.00 C ATOM 39 C SER A 5 -27.436 56.662 -24.981 1.00 0.00 C ATOM 40 O SER A 5 -26.209 56.740 -25.043 1.00 0.00 O ATOM 41 CB SER A 5 -28.700 57.031 -27.108 1.00 0.00 C ATOM 42 OG SER A 5 -29.817 57.698 -27.669 1.00 0.00 O ATOM 0 H SER A 5 -26.631 58.860 -25.936 1.00 0.00 H new ATOM 0 HA SER A 5 -29.230 57.809 -25.177 1.00 0.00 H new ATOM 0 HB2 SER A 5 -27.852 57.099 -27.789 1.00 0.00 H new ATOM 0 HB3 SER A 5 -28.928 55.972 -26.987 1.00 0.00 H new ATOM 0 HG SER A 5 -30.005 58.511 -27.155 1.00 0.00 H new ATOM 48 N SER A 6 -28.067 55.745 -24.254 1.00 0.00 N ATOM 49 CA SER A 6 -27.336 54.759 -23.466 1.00 0.00 C ATOM 50 C SER A 6 -28.227 53.568 -23.126 1.00 0.00 C ATOM 51 O SER A 6 -29.427 53.578 -23.397 1.00 0.00 O ATOM 52 CB SER A 6 -26.804 55.396 -22.181 1.00 0.00 C ATOM 53 OG SER A 6 -25.555 56.027 -22.404 1.00 0.00 O ATOM 0 H SER A 6 -29.082 55.664 -24.194 1.00 0.00 H new ATOM 0 HA SER A 6 -26.495 54.403 -24.062 1.00 0.00 H new ATOM 0 HB2 SER A 6 -27.523 56.126 -21.809 1.00 0.00 H new ATOM 0 HB3 SER A 6 -26.697 54.633 -21.410 1.00 0.00 H new ATOM 0 HG SER A 6 -25.514 56.355 -23.327 1.00 0.00 H new ATOM 59 N GLY A 7 -27.629 52.541 -22.529 1.00 0.00 N ATOM 60 CA GLY A 7 -28.382 51.356 -22.161 1.00 0.00 C ATOM 61 C GLY A 7 -27.491 50.150 -21.937 1.00 0.00 C ATOM 62 O GLY A 7 -27.194 49.408 -22.873 1.00 0.00 O ATOM 0 H GLY A 7 -26.637 52.509 -22.294 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -28.950 51.558 -21.253 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -29.104 51.130 -22.946 1.00 0.00 H new ATOM 66 N ILE A 8 -27.063 49.956 -20.694 1.00 0.00 N ATOM 67 CA ILE A 8 -26.201 48.832 -20.351 1.00 0.00 C ATOM 68 C ILE A 8 -26.875 47.910 -19.341 1.00 0.00 C ATOM 69 O ILE A 8 -27.634 48.361 -18.483 1.00 0.00 O ATOM 70 CB ILE A 8 -24.855 49.310 -19.774 1.00 0.00 C ATOM 71 CG1 ILE A 8 -24.115 50.174 -20.797 1.00 0.00 C ATOM 72 CG2 ILE A 8 -24.003 48.120 -19.361 1.00 0.00 C ATOM 73 CD1 ILE A 8 -22.980 50.978 -20.201 1.00 0.00 C ATOM 0 H ILE A 8 -27.299 50.562 -19.908 1.00 0.00 H new ATOM 0 HA ILE A 8 -26.017 48.283 -21.274 1.00 0.00 H new ATOM 0 HB ILE A 8 -25.050 49.916 -18.889 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -23.720 49.532 -21.585 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -24.825 50.855 -21.266 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -23.055 48.474 -18.955 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -24.529 47.542 -18.602 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -23.813 47.490 -20.230 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -22.501 51.566 -20.983 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -23.371 51.645 -19.433 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -22.249 50.302 -19.757 1.00 0.00 H new ATOM 85 N HIS A 9 -26.591 46.616 -19.447 1.00 0.00 N ATOM 86 CA HIS A 9 -27.169 45.629 -18.541 1.00 0.00 C ATOM 87 C HIS A 9 -26.269 44.402 -18.429 1.00 0.00 C ATOM 88 O HIS A 9 -25.677 43.962 -19.415 1.00 0.00 O ATOM 89 CB HIS A 9 -28.559 45.214 -19.024 1.00 0.00 C ATOM 90 CG HIS A 9 -28.566 44.642 -20.408 1.00 0.00 C ATOM 91 ND1 HIS A 9 -29.348 43.567 -20.774 1.00 0.00 N ATOM 92 CD2 HIS A 9 -27.882 45.003 -21.519 1.00 0.00 C ATOM 93 CE1 HIS A 9 -29.143 43.290 -22.049 1.00 0.00 C ATOM 94 NE2 HIS A 9 -28.258 44.148 -22.525 1.00 0.00 N ATOM 0 H HIS A 9 -25.964 46.226 -20.151 1.00 0.00 H new ATOM 0 HA HIS A 9 -27.257 46.085 -17.555 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -28.970 44.478 -18.333 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -29.219 46.081 -18.995 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -27.172 45.813 -21.599 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -29.618 42.497 -22.608 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -27.911 44.171 -23.484 1.00 0.00 H new ATOM 102 N HIS A 10 -26.170 43.855 -17.222 1.00 0.00 N ATOM 103 CA HIS A 10 -25.342 42.678 -16.981 1.00 0.00 C ATOM 104 C HIS A 10 -25.789 41.948 -15.718 1.00 0.00 C ATOM 105 O HIS A 10 -26.605 42.459 -14.950 1.00 0.00 O ATOM 106 CB HIS A 10 -23.872 43.080 -16.859 1.00 0.00 C ATOM 107 CG HIS A 10 -22.925 41.923 -16.949 1.00 0.00 C ATOM 108 ND1 HIS A 10 -22.757 41.176 -18.096 1.00 0.00 N ATOM 109 CD2 HIS A 10 -22.093 41.386 -16.027 1.00 0.00 C ATOM 110 CE1 HIS A 10 -21.863 40.229 -17.874 1.00 0.00 C ATOM 111 NE2 HIS A 10 -21.444 40.335 -16.626 1.00 0.00 N ATOM 0 H HIS A 10 -26.653 44.208 -16.395 1.00 0.00 H new ATOM 0 HA HIS A 10 -25.457 42.003 -17.829 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -23.633 43.796 -17.645 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -23.721 43.589 -15.907 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -21.963 41.722 -15.009 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -21.531 39.493 -18.591 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -20.751 39.734 -16.180 1.00 0.00 H new ATOM 119 N LEU A 11 -25.251 40.752 -15.511 1.00 0.00 N ATOM 120 CA LEU A 11 -25.595 39.951 -14.341 1.00 0.00 C ATOM 121 C LEU A 11 -24.538 38.882 -14.083 1.00 0.00 C ATOM 122 O LEU A 11 -24.322 37.980 -14.892 1.00 0.00 O ATOM 123 CB LEU A 11 -26.964 39.295 -14.532 1.00 0.00 C ATOM 124 CG LEU A 11 -27.727 38.950 -13.253 1.00 0.00 C ATOM 125 CD1 LEU A 11 -27.014 37.847 -12.487 1.00 0.00 C ATOM 126 CD2 LEU A 11 -27.893 40.186 -12.381 1.00 0.00 C ATOM 0 H LEU A 11 -24.575 40.315 -16.137 1.00 0.00 H new ATOM 0 HA LEU A 11 -25.634 40.614 -13.476 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -27.583 39.961 -15.132 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -26.829 38.380 -15.109 1.00 0.00 H new ATOM 0 HG LEU A 11 -28.718 38.590 -13.530 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -27.572 37.615 -11.580 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -26.948 36.955 -13.110 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -26.010 38.179 -12.221 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -28.438 39.922 -11.475 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -26.911 40.577 -12.113 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -28.448 40.947 -12.930 1.00 0.00 H new ATOM 138 N PRO A 12 -23.864 38.982 -12.928 1.00 0.00 N ATOM 139 CA PRO A 12 -22.820 38.031 -12.535 1.00 0.00 C ATOM 140 C PRO A 12 -23.386 36.656 -12.198 1.00 0.00 C ATOM 141 O PRO A 12 -24.385 36.525 -11.491 1.00 0.00 O ATOM 142 CB PRO A 12 -22.204 38.675 -11.290 1.00 0.00 C ATOM 143 CG PRO A 12 -23.286 39.534 -10.733 1.00 0.00 C ATOM 144 CD PRO A 12 -24.069 40.032 -11.916 1.00 0.00 C ATOM 0 HA PRO A 12 -22.105 37.855 -13.339 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -21.887 37.921 -10.570 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -21.322 39.264 -11.544 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -23.923 38.968 -10.054 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -22.870 40.365 -10.162 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -25.125 40.157 -11.675 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -23.704 40.999 -12.261 1.00 0.00 H new ATOM 152 N PRO A 13 -22.734 35.604 -12.715 1.00 0.00 N ATOM 153 CA PRO A 13 -23.155 34.219 -12.482 1.00 0.00 C ATOM 154 C PRO A 13 -22.924 33.778 -11.041 1.00 0.00 C ATOM 155 O PRO A 13 -22.021 34.274 -10.366 1.00 0.00 O ATOM 156 CB PRO A 13 -22.269 33.414 -13.436 1.00 0.00 C ATOM 157 CG PRO A 13 -21.060 34.260 -13.636 1.00 0.00 C ATOM 158 CD PRO A 13 -21.536 35.685 -13.567 1.00 0.00 C ATOM 0 HA PRO A 13 -24.223 34.083 -12.653 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -22.008 32.445 -13.011 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -22.778 33.221 -14.381 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -20.313 34.061 -12.868 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -20.592 34.051 -14.598 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -20.780 36.341 -13.136 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -21.772 36.078 -14.556 1.00 0.00 H new ATOM 166 N VAL A 14 -23.744 32.842 -10.574 1.00 0.00 N ATOM 167 CA VAL A 14 -23.628 32.333 -9.213 1.00 0.00 C ATOM 168 C VAL A 14 -23.687 30.810 -9.189 1.00 0.00 C ATOM 169 O VAL A 14 -24.649 30.207 -9.666 1.00 0.00 O ATOM 170 CB VAL A 14 -24.741 32.894 -8.307 1.00 0.00 C ATOM 171 CG1 VAL A 14 -24.707 32.223 -6.942 1.00 0.00 C ATOM 172 CG2 VAL A 14 -24.608 34.403 -8.172 1.00 0.00 C ATOM 0 H VAL A 14 -24.496 32.421 -11.119 1.00 0.00 H new ATOM 0 HA VAL A 14 -22.661 32.662 -8.833 1.00 0.00 H new ATOM 0 HB VAL A 14 -25.705 32.677 -8.768 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -25.500 32.632 -6.316 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -24.855 31.150 -7.060 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -23.742 32.406 -6.470 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -25.402 34.782 -7.529 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -23.640 34.645 -7.734 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -24.687 34.865 -9.156 1.00 0.00 H new ATOM 182 N LYS A 15 -22.653 30.192 -8.629 1.00 0.00 N ATOM 183 CA LYS A 15 -22.586 28.738 -8.540 1.00 0.00 C ATOM 184 C LYS A 15 -22.208 28.297 -7.130 1.00 0.00 C ATOM 185 O LYS A 15 -21.895 29.123 -6.273 1.00 0.00 O ATOM 186 CB LYS A 15 -21.571 28.191 -9.547 1.00 0.00 C ATOM 187 CG LYS A 15 -22.053 28.246 -10.986 1.00 0.00 C ATOM 188 CD LYS A 15 -21.677 29.559 -11.651 1.00 0.00 C ATOM 189 CE LYS A 15 -21.600 29.417 -13.163 1.00 0.00 C ATOM 190 NZ LYS A 15 -20.501 28.503 -13.580 1.00 0.00 N ATOM 0 H LYS A 15 -21.849 30.676 -8.229 1.00 0.00 H new ATOM 0 HA LYS A 15 -23.572 28.338 -8.775 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -20.644 28.758 -9.461 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -21.337 27.158 -9.290 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -21.622 27.417 -11.547 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -23.135 28.120 -11.013 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -22.412 30.322 -11.393 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -20.715 29.900 -11.267 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -22.550 29.039 -13.541 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -21.446 30.398 -13.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -20.199 28.741 -14.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -19.696 28.609 -12.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -20.839 27.520 -13.556 1.00 0.00 H new ATOM 204 N ALA A 16 -22.237 26.988 -6.897 1.00 0.00 N ATOM 205 CA ALA A 16 -21.894 26.437 -5.592 1.00 0.00 C ATOM 206 C ALA A 16 -21.290 25.043 -5.726 1.00 0.00 C ATOM 207 O ALA A 16 -21.548 24.319 -6.688 1.00 0.00 O ATOM 208 CB ALA A 16 -23.123 26.398 -4.695 1.00 0.00 C ATOM 0 H ALA A 16 -22.494 26.290 -7.595 1.00 0.00 H new ATOM 0 HA ALA A 16 -21.146 27.086 -5.137 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -22.852 25.984 -3.724 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -23.510 27.409 -4.564 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -23.889 25.773 -5.154 1.00 0.00 H new ATOM 214 N PRO A 17 -20.467 24.657 -4.740 1.00 0.00 N ATOM 215 CA PRO A 17 -19.810 23.347 -4.726 1.00 0.00 C ATOM 216 C PRO A 17 -20.793 22.207 -4.485 1.00 0.00 C ATOM 217 O PRO A 17 -21.921 22.430 -4.042 1.00 0.00 O ATOM 218 CB PRO A 17 -18.823 23.457 -3.561 1.00 0.00 C ATOM 219 CG PRO A 17 -19.411 24.491 -2.664 1.00 0.00 C ATOM 220 CD PRO A 17 -20.115 25.468 -3.563 1.00 0.00 C ATOM 0 HA PRO A 17 -19.339 23.118 -5.682 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -18.711 22.503 -3.046 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -17.832 23.751 -3.908 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -20.107 24.042 -1.955 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -18.636 24.987 -2.080 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -21.000 25.888 -3.085 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -19.470 26.305 -3.830 1.00 0.00 H new ATOM 402 N HIS A 27 -5.274 5.721 -6.106 1.00 0.00 N ATOM 403 CA HIS A 27 -4.861 5.244 -7.421 1.00 0.00 C ATOM 404 C HIS A 27 -3.349 5.056 -7.481 1.00 0.00 C ATOM 405 O HIS A 27 -2.591 5.855 -6.930 1.00 0.00 O ATOM 406 CB HIS A 27 -5.308 6.225 -8.505 1.00 0.00 C ATOM 407 CG HIS A 27 -5.071 7.661 -8.149 1.00 0.00 C ATOM 408 ND1 HIS A 27 -5.853 8.351 -7.247 1.00 0.00 N ATOM 409 CD2 HIS A 27 -4.132 8.536 -8.578 1.00 0.00 C ATOM 410 CE1 HIS A 27 -5.406 9.589 -7.138 1.00 0.00 C ATOM 411 NE2 HIS A 27 -4.362 9.727 -7.935 1.00 0.00 N ATOM 0 HA HIS A 27 -5.336 4.279 -7.596 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -4.779 5.997 -9.430 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.370 6.078 -8.700 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.348 8.335 -9.293 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -5.823 10.358 -6.505 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -3.815 10.580 -8.054 1.00 0.00 H new ATOM 419 N CYS A 28 -2.915 3.994 -8.152 1.00 0.00 N ATOM 420 CA CYS A 28 -1.494 3.700 -8.283 1.00 0.00 C ATOM 421 C CYS A 28 -0.692 4.978 -8.511 1.00 0.00 C ATOM 422 O CYS A 28 -1.214 5.968 -9.024 1.00 0.00 O ATOM 423 CB CYS A 28 -1.258 2.724 -9.439 1.00 0.00 C ATOM 424 SG CYS A 28 0.495 2.325 -9.728 1.00 0.00 S ATOM 0 H CYS A 28 -3.528 3.322 -8.614 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.157 3.241 -7.354 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -1.801 1.801 -9.238 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -1.678 3.149 -10.351 1.00 0.00 H new ATOM 0 HG CYS A 28 0.586 1.164 -10.305 1.00 0.00 H new ATOM 429 N PHE A 29 0.580 4.949 -8.127 1.00 0.00 N ATOM 430 CA PHE A 29 1.454 6.105 -8.288 1.00 0.00 C ATOM 431 C PHE A 29 2.341 5.948 -9.520 1.00 0.00 C ATOM 432 O PHE A 29 2.724 6.933 -10.153 1.00 0.00 O ATOM 433 CB PHE A 29 2.322 6.292 -7.042 1.00 0.00 C ATOM 434 CG PHE A 29 3.115 7.567 -7.050 1.00 0.00 C ATOM 435 CD1 PHE A 29 2.567 8.743 -6.563 1.00 0.00 C ATOM 436 CD2 PHE A 29 4.409 7.591 -7.545 1.00 0.00 C ATOM 437 CE1 PHE A 29 3.295 9.918 -6.570 1.00 0.00 C ATOM 438 CE2 PHE A 29 5.142 8.763 -7.555 1.00 0.00 C ATOM 439 CZ PHE A 29 4.584 9.928 -7.066 1.00 0.00 C ATOM 0 H PHE A 29 1.028 4.137 -7.702 1.00 0.00 H new ATOM 0 HA PHE A 29 0.828 6.987 -8.422 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.684 6.276 -6.159 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.007 5.448 -6.956 1.00 0.00 H new ATOM 0 HD1 PHE A 29 1.560 8.741 -6.174 1.00 0.00 H new ATOM 0 HD2 PHE A 29 4.850 6.683 -7.928 1.00 0.00 H new ATOM 0 HE1 PHE A 29 2.856 10.828 -6.188 1.00 0.00 H new ATOM 0 HE2 PHE A 29 6.149 8.768 -7.945 1.00 0.00 H new ATOM 0 HZ PHE A 29 5.155 10.845 -7.071 1.00 0.00 H new ATOM 449 N LEU A 30 2.664 4.704 -9.855 1.00 0.00 N ATOM 450 CA LEU A 30 3.506 4.416 -11.011 1.00 0.00 C ATOM 451 C LEU A 30 2.782 4.754 -12.310 1.00 0.00 C ATOM 452 O LEU A 30 3.159 5.687 -13.020 1.00 0.00 O ATOM 453 CB LEU A 30 3.920 2.944 -11.012 1.00 0.00 C ATOM 454 CG LEU A 30 5.046 2.564 -11.973 1.00 0.00 C ATOM 455 CD1 LEU A 30 6.368 3.156 -11.509 1.00 0.00 C ATOM 456 CD2 LEU A 30 5.153 1.051 -12.098 1.00 0.00 C ATOM 0 H LEU A 30 2.355 3.878 -9.342 1.00 0.00 H new ATOM 0 HA LEU A 30 4.399 5.037 -10.942 1.00 0.00 H new ATOM 0 HB2 LEU A 30 4.225 2.672 -10.001 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.044 2.341 -11.254 1.00 0.00 H new ATOM 0 HG LEU A 30 4.812 2.975 -12.955 1.00 0.00 H new ATOM 0 HD11 LEU A 30 7.157 2.874 -12.206 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.287 4.242 -11.472 1.00 0.00 H new ATOM 0 HD13 LEU A 30 6.608 2.776 -10.516 1.00 0.00 H new ATOM 0 HD21 LEU A 30 5.960 0.799 -12.786 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.362 0.619 -11.119 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.213 0.650 -12.478 1.00 0.00 H new ATOM 468 N CYS A 31 1.738 3.990 -12.614 1.00 0.00 N ATOM 469 CA CYS A 31 0.958 4.208 -13.827 1.00 0.00 C ATOM 470 C CYS A 31 -0.224 5.134 -13.554 1.00 0.00 C ATOM 471 O CYS A 31 -0.473 6.077 -14.304 1.00 0.00 O ATOM 472 CB CYS A 31 0.457 2.874 -14.382 1.00 0.00 C ATOM 473 SG CYS A 31 -0.698 1.996 -13.280 1.00 0.00 S ATOM 0 H CYS A 31 1.412 3.214 -12.037 1.00 0.00 H new ATOM 0 HA CYS A 31 1.605 4.681 -14.566 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -0.035 3.052 -15.338 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.314 2.230 -14.580 1.00 0.00 H new ATOM 0 HG CYS A 31 -0.280 2.086 -12.052 1.00 0.00 H new ATOM 478 N GLY A 32 -0.949 4.858 -12.474 1.00 0.00 N ATOM 479 CA GLY A 32 -2.095 5.675 -12.122 1.00 0.00 C ATOM 480 C GLY A 32 -3.409 4.946 -12.320 1.00 0.00 C ATOM 481 O GLY A 32 -4.444 5.570 -12.556 1.00 0.00 O ATOM 0 H GLY A 32 -0.763 4.083 -11.837 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -2.009 5.987 -11.081 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -2.091 6.581 -12.727 1.00 0.00 H new ATOM 485 N LYS A 33 -3.369 3.622 -12.227 1.00 0.00 N ATOM 486 CA LYS A 33 -4.566 2.806 -12.399 1.00 0.00 C ATOM 487 C LYS A 33 -5.431 2.838 -11.143 1.00 0.00 C ATOM 488 O LYS A 33 -4.928 3.022 -10.034 1.00 0.00 O ATOM 489 CB LYS A 33 -4.180 1.362 -12.729 1.00 0.00 C ATOM 490 CG LYS A 33 -5.343 0.388 -12.648 1.00 0.00 C ATOM 491 CD LYS A 33 -4.961 -0.982 -13.181 1.00 0.00 C ATOM 492 CE LYS A 33 -4.816 -0.971 -14.695 1.00 0.00 C ATOM 493 NZ LYS A 33 -4.567 -2.335 -15.238 1.00 0.00 N ATOM 0 H LYS A 33 -2.521 3.090 -12.033 1.00 0.00 H new ATOM 0 HA LYS A 33 -5.142 3.220 -13.226 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -3.758 1.328 -13.733 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -3.397 1.038 -12.043 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -5.672 0.298 -11.613 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -6.186 0.779 -13.217 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -4.023 -1.301 -12.727 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -5.719 -1.710 -12.892 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -5.721 -0.561 -15.144 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.994 -0.312 -14.976 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -4.474 -2.285 -16.273 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -3.690 -2.716 -14.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -5.363 -2.957 -14.992 1.00 0.00 H new ATOM 507 N LYS A 34 -6.735 2.656 -11.323 1.00 0.00 N ATOM 508 CA LYS A 34 -7.670 2.661 -10.205 1.00 0.00 C ATOM 509 C LYS A 34 -7.308 1.584 -9.188 1.00 0.00 C ATOM 510 O LYS A 34 -6.856 0.497 -9.552 1.00 0.00 O ATOM 511 CB LYS A 34 -9.099 2.442 -10.708 1.00 0.00 C ATOM 512 CG LYS A 34 -9.342 1.050 -11.264 1.00 0.00 C ATOM 513 CD LYS A 34 -10.803 0.650 -11.148 1.00 0.00 C ATOM 514 CE LYS A 34 -11.111 0.051 -9.785 1.00 0.00 C ATOM 515 NZ LYS A 34 -11.507 1.094 -8.798 1.00 0.00 N ATOM 0 H LYS A 34 -7.168 2.503 -12.234 1.00 0.00 H new ATOM 0 HA LYS A 34 -7.608 3.633 -9.716 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -9.795 2.624 -9.889 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -9.319 3.177 -11.482 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -9.037 1.017 -12.310 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -8.723 0.330 -10.728 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -11.434 1.523 -11.314 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -11.046 -0.072 -11.927 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -11.913 -0.680 -9.882 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -10.235 -0.484 -9.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -12.340 0.771 -8.267 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -10.721 1.264 -8.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -11.737 1.976 -9.299 1.00 0.00 H new ATOM 604 N PHE A 41 -2.567 -1.227 -2.500 1.00 0.00 N ATOM 605 CA PHE A 41 -1.587 -1.889 -1.648 1.00 0.00 C ATOM 606 C PHE A 41 -0.580 -0.885 -1.095 1.00 0.00 C ATOM 607 O PHE A 41 -0.593 0.289 -1.464 1.00 0.00 O ATOM 608 CB PHE A 41 -0.857 -2.984 -2.429 1.00 0.00 C ATOM 609 CG PHE A 41 -1.755 -4.102 -2.876 1.00 0.00 C ATOM 610 CD1 PHE A 41 -2.298 -4.983 -1.955 1.00 0.00 C ATOM 611 CD2 PHE A 41 -2.056 -4.271 -4.218 1.00 0.00 C ATOM 612 CE1 PHE A 41 -3.125 -6.013 -2.363 1.00 0.00 C ATOM 613 CE2 PHE A 41 -2.883 -5.298 -4.632 1.00 0.00 C ATOM 614 CZ PHE A 41 -3.417 -6.171 -3.704 1.00 0.00 C ATOM 0 HA PHE A 41 -2.118 -2.342 -0.811 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -0.381 -2.540 -3.303 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -0.062 -3.394 -1.807 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -2.073 -4.864 -0.906 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -1.640 -3.593 -4.948 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -3.542 -6.693 -1.635 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -3.112 -5.418 -5.681 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.062 -6.975 -4.026 1.00 0.00 H new ATOM 624 N GLU A 42 0.292 -1.356 -0.209 1.00 0.00 N ATOM 625 CA GLU A 42 1.305 -0.498 0.395 1.00 0.00 C ATOM 626 C GLU A 42 2.701 -1.082 0.196 1.00 0.00 C ATOM 627 O GLU A 42 2.918 -2.280 0.384 1.00 0.00 O ATOM 628 CB GLU A 42 1.025 -0.315 1.888 1.00 0.00 C ATOM 629 CG GLU A 42 1.373 -1.533 2.727 1.00 0.00 C ATOM 630 CD GLU A 42 1.146 -1.305 4.209 1.00 0.00 C ATOM 631 OE1 GLU A 42 1.349 -0.164 4.672 1.00 0.00 O ATOM 632 OE2 GLU A 42 0.764 -2.270 4.905 1.00 0.00 O ATOM 0 H GLU A 42 0.317 -2.326 0.106 1.00 0.00 H new ATOM 0 HA GLU A 42 1.263 0.474 -0.097 1.00 0.00 H new ATOM 0 HB2 GLU A 42 1.592 0.541 2.253 1.00 0.00 H new ATOM 0 HB3 GLU A 42 -0.030 -0.080 2.025 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.772 -2.380 2.397 1.00 0.00 H new ATOM 0 HG3 GLU A 42 2.417 -1.798 2.560 1.00 0.00 H new ATOM 639 N CYS A 43 3.644 -0.228 -0.186 1.00 0.00 N ATOM 640 CA CYS A 43 5.019 -0.656 -0.412 1.00 0.00 C ATOM 641 C CYS A 43 5.934 -0.162 0.704 1.00 0.00 C ATOM 642 O CYS A 43 5.579 0.749 1.453 1.00 0.00 O ATOM 643 CB CYS A 43 5.520 -0.142 -1.763 1.00 0.00 C ATOM 644 SG CYS A 43 7.198 -0.702 -2.196 1.00 0.00 S ATOM 0 H CYS A 43 3.481 0.766 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 43 5.037 -1.746 -0.416 1.00 0.00 H new ATOM 0 HB2 CYS A 43 4.829 -0.465 -2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 43 5.503 0.948 -1.754 1.00 0.00 H new ATOM 0 HG CYS A 43 7.126 -1.824 -2.848 1.00 0.00 H new ATOM 649 N ARG A 44 7.112 -0.768 0.809 1.00 0.00 N ATOM 650 CA ARG A 44 8.077 -0.390 1.834 1.00 0.00 C ATOM 651 C ARG A 44 8.253 1.125 1.883 1.00 0.00 C ATOM 652 O ARG A 44 8.452 1.703 2.952 1.00 0.00 O ATOM 653 CB ARG A 44 9.425 -1.062 1.567 1.00 0.00 C ATOM 654 CG ARG A 44 9.341 -2.576 1.463 1.00 0.00 C ATOM 655 CD ARG A 44 9.518 -3.239 2.820 1.00 0.00 C ATOM 656 NE ARG A 44 8.519 -2.786 3.785 1.00 0.00 N ATOM 657 CZ ARG A 44 7.296 -3.297 3.871 1.00 0.00 C ATOM 658 NH1 ARG A 44 6.922 -4.273 3.055 1.00 0.00 N ATOM 659 NH2 ARG A 44 6.443 -2.831 4.775 1.00 0.00 N ATOM 0 H ARG A 44 7.421 -1.523 0.197 1.00 0.00 H new ATOM 0 HA ARG A 44 7.695 -0.725 2.798 1.00 0.00 H new ATOM 0 HB2 ARG A 44 9.842 -0.665 0.641 1.00 0.00 H new ATOM 0 HB3 ARG A 44 10.117 -0.799 2.367 1.00 0.00 H new ATOM 0 HG2 ARG A 44 8.377 -2.860 1.041 1.00 0.00 H new ATOM 0 HG3 ARG A 44 10.107 -2.938 0.778 1.00 0.00 H new ATOM 0 HD2 ARG A 44 9.448 -4.321 2.707 1.00 0.00 H new ATOM 0 HD3 ARG A 44 10.516 -3.022 3.202 1.00 0.00 H new ATOM 0 HE ARG A 44 8.775 -2.036 4.428 1.00 0.00 H new ATOM 0 HH11 ARG A 44 7.574 -4.634 2.359 1.00 0.00 H new ATOM 0 HH12 ARG A 44 5.982 -4.663 3.124 1.00 0.00 H new ATOM 0 HH21 ARG A 44 6.727 -2.080 5.404 1.00 0.00 H new ATOM 0 HH22 ARG A 44 5.504 -3.224 4.840 1.00 0.00 H new ATOM 673 N CYS A 45 8.178 1.762 0.719 1.00 0.00 N ATOM 674 CA CYS A 45 8.329 3.209 0.628 1.00 0.00 C ATOM 675 C CYS A 45 7.071 3.920 1.120 1.00 0.00 C ATOM 676 O CYS A 45 7.146 4.985 1.731 1.00 0.00 O ATOM 677 CB CYS A 45 8.631 3.622 -0.814 1.00 0.00 C ATOM 678 SG CYS A 45 7.325 3.176 -2.003 1.00 0.00 S ATOM 0 H CYS A 45 8.013 1.298 -0.175 1.00 0.00 H new ATOM 0 HA CYS A 45 9.163 3.503 1.265 1.00 0.00 H new ATOM 0 HB2 CYS A 45 8.785 4.701 -0.847 1.00 0.00 H new ATOM 0 HB3 CYS A 45 9.566 3.157 -1.126 1.00 0.00 H new ATOM 0 HG CYS A 45 7.348 1.893 -2.212 1.00 0.00 H new ATOM 683 N GLY A 46 5.915 3.321 0.848 1.00 0.00 N ATOM 684 CA GLY A 46 4.658 3.910 1.269 1.00 0.00 C ATOM 685 C GLY A 46 3.749 4.234 0.100 1.00 0.00 C ATOM 686 O GLY A 46 2.528 4.120 0.205 1.00 0.00 O ATOM 0 H GLY A 46 5.827 2.439 0.344 1.00 0.00 H new ATOM 0 HA2 GLY A 46 4.146 3.223 1.944 1.00 0.00 H new ATOM 0 HA3 GLY A 46 4.858 4.821 1.833 1.00 0.00 H new ATOM 690 N ASN A 47 4.345 4.639 -1.016 1.00 0.00 N ATOM 691 CA ASN A 47 3.579 4.982 -2.210 1.00 0.00 C ATOM 692 C ASN A 47 2.605 3.865 -2.571 1.00 0.00 C ATOM 693 O ASN A 47 2.942 2.684 -2.493 1.00 0.00 O ATOM 694 CB ASN A 47 4.521 5.252 -3.385 1.00 0.00 C ATOM 695 CG ASN A 47 5.091 6.657 -3.358 1.00 0.00 C ATOM 696 OD1 ASN A 47 4.357 7.638 -3.474 1.00 0.00 O ATOM 697 ND2 ASN A 47 6.406 6.759 -3.205 1.00 0.00 N ATOM 0 H ASN A 47 5.355 4.738 -1.119 1.00 0.00 H new ATOM 0 HA ASN A 47 3.006 5.885 -1.997 1.00 0.00 H new ATOM 0 HB2 ASN A 47 5.338 4.531 -3.365 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.983 5.099 -4.321 1.00 0.00 H new ATOM 0 HD21 ASN A 47 6.847 7.679 -3.180 1.00 0.00 H new ATOM 0 HD22 ASN A 47 6.975 5.918 -3.113 1.00 0.00 H new ATOM 704 N ASN A 48 1.395 4.248 -2.967 1.00 0.00 N ATOM 705 CA ASN A 48 0.371 3.279 -3.340 1.00 0.00 C ATOM 706 C ASN A 48 0.491 2.901 -4.814 1.00 0.00 C ATOM 707 O ASN A 48 0.626 3.766 -5.679 1.00 0.00 O ATOM 708 CB ASN A 48 -1.022 3.844 -3.060 1.00 0.00 C ATOM 709 CG ASN A 48 -2.126 2.866 -3.414 1.00 0.00 C ATOM 710 OD1 ASN A 48 -2.430 1.952 -2.648 1.00 0.00 O ATOM 711 ND2 ASN A 48 -2.730 3.055 -4.582 1.00 0.00 N ATOM 0 H ASN A 48 1.100 5.222 -3.038 1.00 0.00 H new ATOM 0 HA ASN A 48 0.520 2.382 -2.739 1.00 0.00 H new ATOM 0 HB2 ASN A 48 -1.099 4.108 -2.005 1.00 0.00 H new ATOM 0 HB3 ASN A 48 -1.159 4.764 -3.629 1.00 0.00 H new ATOM 0 HD21 ASN A 48 -3.479 2.429 -4.876 1.00 0.00 H new ATOM 0 HD22 ASN A 48 -2.444 3.827 -5.185 1.00 0.00 H new ATOM 718 N PHE A 49 0.441 1.602 -5.092 1.00 0.00 N ATOM 719 CA PHE A 49 0.545 1.109 -6.460 1.00 0.00 C ATOM 720 C PHE A 49 -0.554 0.093 -6.756 1.00 0.00 C ATOM 721 O PHE A 49 -1.268 -0.348 -5.855 1.00 0.00 O ATOM 722 CB PHE A 49 1.918 0.475 -6.693 1.00 0.00 C ATOM 723 CG PHE A 49 3.057 1.443 -6.551 1.00 0.00 C ATOM 724 CD1 PHE A 49 3.368 2.323 -7.575 1.00 0.00 C ATOM 725 CD2 PHE A 49 3.818 1.473 -5.393 1.00 0.00 C ATOM 726 CE1 PHE A 49 4.416 3.216 -7.447 1.00 0.00 C ATOM 727 CE2 PHE A 49 4.866 2.363 -5.259 1.00 0.00 C ATOM 728 CZ PHE A 49 5.166 3.235 -6.288 1.00 0.00 C ATOM 0 H PHE A 49 0.329 0.872 -4.388 1.00 0.00 H new ATOM 0 HA PHE A 49 0.424 1.956 -7.136 1.00 0.00 H new ATOM 0 HB2 PHE A 49 2.056 -0.343 -5.986 1.00 0.00 H new ATOM 0 HB3 PHE A 49 1.944 0.040 -7.692 1.00 0.00 H new ATOM 0 HD1 PHE A 49 2.785 2.311 -8.484 1.00 0.00 H new ATOM 0 HD2 PHE A 49 3.589 0.793 -4.586 1.00 0.00 H new ATOM 0 HE1 PHE A 49 4.647 3.897 -8.252 1.00 0.00 H new ATOM 0 HE2 PHE A 49 5.450 2.377 -4.351 1.00 0.00 H new ATOM 0 HZ PHE A 49 5.986 3.930 -6.186 1.00 0.00 H new ATOM 738 N CYS A 50 -0.685 -0.275 -8.026 1.00 0.00 N ATOM 739 CA CYS A 50 -1.696 -1.238 -8.444 1.00 0.00 C ATOM 740 C CYS A 50 -1.224 -2.667 -8.193 1.00 0.00 C ATOM 741 O CYS A 50 -0.033 -2.914 -8.005 1.00 0.00 O ATOM 742 CB CYS A 50 -2.027 -1.052 -9.926 1.00 0.00 C ATOM 743 SG CYS A 50 -0.587 -1.197 -11.033 1.00 0.00 S ATOM 0 H CYS A 50 -0.103 0.080 -8.784 1.00 0.00 H new ATOM 0 HA CYS A 50 -2.595 -1.062 -7.853 1.00 0.00 H new ATOM 0 HB2 CYS A 50 -2.772 -1.793 -10.217 1.00 0.00 H new ATOM 0 HB3 CYS A 50 -2.482 -0.071 -10.065 1.00 0.00 H new ATOM 0 HG CYS A 50 -0.532 -0.157 -11.812 1.00 0.00 H new ATOM 748 N ALA A 51 -2.166 -3.605 -8.191 1.00 0.00 N ATOM 749 CA ALA A 51 -1.846 -5.009 -7.966 1.00 0.00 C ATOM 750 C ALA A 51 -0.694 -5.460 -8.858 1.00 0.00 C ATOM 751 O ALA A 51 0.033 -6.395 -8.523 1.00 0.00 O ATOM 752 CB ALA A 51 -3.073 -5.875 -8.208 1.00 0.00 C ATOM 0 H ALA A 51 -3.157 -3.417 -8.343 1.00 0.00 H new ATOM 0 HA ALA A 51 -1.533 -5.123 -6.928 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -2.820 -6.921 -8.036 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -3.869 -5.578 -7.525 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -3.411 -5.748 -9.236 1.00 0.00 H new ATOM 758 N SER A 52 -0.534 -4.789 -9.994 1.00 0.00 N ATOM 759 CA SER A 52 0.527 -5.124 -10.936 1.00 0.00 C ATOM 760 C SER A 52 1.846 -4.479 -10.521 1.00 0.00 C ATOM 761 O SER A 52 2.920 -5.047 -10.724 1.00 0.00 O ATOM 762 CB SER A 52 0.147 -4.672 -12.347 1.00 0.00 C ATOM 763 OG SER A 52 0.808 -5.452 -13.328 1.00 0.00 O ATOM 0 H SER A 52 -1.126 -4.010 -10.284 1.00 0.00 H new ATOM 0 HA SER A 52 0.655 -6.206 -10.931 1.00 0.00 H new ATOM 0 HB2 SER A 52 -0.932 -4.753 -12.480 1.00 0.00 H new ATOM 0 HB3 SER A 52 0.406 -3.621 -12.478 1.00 0.00 H new ATOM 0 HG SER A 52 0.547 -5.144 -14.221 1.00 0.00 H new ATOM 769 N HIS A 53 1.757 -3.288 -9.938 1.00 0.00 N ATOM 770 CA HIS A 53 2.943 -2.564 -9.493 1.00 0.00 C ATOM 771 C HIS A 53 2.996 -2.493 -7.970 1.00 0.00 C ATOM 772 O HIS A 53 3.668 -1.632 -7.402 1.00 0.00 O ATOM 773 CB HIS A 53 2.955 -1.153 -10.081 1.00 0.00 C ATOM 774 CG HIS A 53 2.831 -1.124 -11.574 1.00 0.00 C ATOM 775 ND1 HIS A 53 2.451 0.000 -12.276 1.00 0.00 N ATOM 776 CD2 HIS A 53 3.040 -2.091 -12.498 1.00 0.00 C ATOM 777 CE1 HIS A 53 2.431 -0.277 -13.568 1.00 0.00 C ATOM 778 NE2 HIS A 53 2.785 -1.539 -13.729 1.00 0.00 N ATOM 0 H HIS A 53 0.877 -2.804 -9.763 1.00 0.00 H new ATOM 0 HA HIS A 53 3.822 -3.104 -9.845 1.00 0.00 H new ATOM 0 HB2 HIS A 53 2.136 -0.580 -9.646 1.00 0.00 H new ATOM 0 HB3 HIS A 53 3.881 -0.656 -9.792 1.00 0.00 H new ATOM 0 HD2 HIS A 53 3.350 -3.107 -12.303 1.00 0.00 H new ATOM 0 HE1 HIS A 53 2.170 0.412 -14.358 1.00 0.00 H new ATOM 0 HE2 HIS A 53 2.857 -2.025 -14.623 1.00 0.00 H new ATOM 786 N ARG A 54 2.284 -3.404 -7.315 1.00 0.00 N ATOM 787 CA ARG A 54 2.249 -3.444 -5.858 1.00 0.00 C ATOM 788 C ARG A 54 3.596 -3.888 -5.294 1.00 0.00 C ATOM 789 O ARG A 54 3.892 -3.665 -4.120 1.00 0.00 O ATOM 790 CB ARG A 54 1.146 -4.389 -5.379 1.00 0.00 C ATOM 791 CG ARG A 54 1.510 -5.860 -5.500 1.00 0.00 C ATOM 792 CD ARG A 54 0.280 -6.748 -5.394 1.00 0.00 C ATOM 793 NE ARG A 54 0.632 -8.144 -5.145 1.00 0.00 N ATOM 794 CZ ARG A 54 1.055 -8.597 -3.971 1.00 0.00 C ATOM 795 NH1 ARG A 54 1.178 -7.768 -2.942 1.00 0.00 N ATOM 796 NH2 ARG A 54 1.356 -9.880 -3.822 1.00 0.00 N ATOM 0 H ARG A 54 1.724 -4.124 -7.770 1.00 0.00 H new ATOM 0 HA ARG A 54 2.037 -2.438 -5.496 1.00 0.00 H new ATOM 0 HB2 ARG A 54 0.914 -4.165 -4.338 1.00 0.00 H new ATOM 0 HB3 ARG A 54 0.241 -4.199 -5.955 1.00 0.00 H new ATOM 0 HG2 ARG A 54 2.006 -6.036 -6.454 1.00 0.00 H new ATOM 0 HG3 ARG A 54 2.221 -6.126 -4.717 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -0.360 -6.386 -4.589 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -0.298 -6.679 -6.316 1.00 0.00 H new ATOM 0 HE ARG A 54 0.548 -8.807 -5.916 1.00 0.00 H new ATOM 0 HH11 ARG A 54 0.947 -6.781 -3.052 1.00 0.00 H new ATOM 0 HH12 ARG A 54 1.503 -8.118 -2.041 1.00 0.00 H new ATOM 0 HH21 ARG A 54 1.263 -10.521 -4.610 1.00 0.00 H new ATOM 0 HH22 ARG A 54 1.681 -10.226 -2.919 1.00 0.00 H new ATOM 810 N TYR A 55 4.406 -4.518 -6.138 1.00 0.00 N ATOM 811 CA TYR A 55 5.719 -4.996 -5.723 1.00 0.00 C ATOM 812 C TYR A 55 6.761 -3.887 -5.828 1.00 0.00 C ATOM 813 O TYR A 55 6.683 -3.028 -6.707 1.00 0.00 O ATOM 814 CB TYR A 55 6.143 -6.192 -6.577 1.00 0.00 C ATOM 815 CG TYR A 55 4.999 -7.111 -6.943 1.00 0.00 C ATOM 816 CD1 TYR A 55 4.184 -6.837 -8.034 1.00 0.00 C ATOM 817 CD2 TYR A 55 4.733 -8.253 -6.197 1.00 0.00 C ATOM 818 CE1 TYR A 55 3.137 -7.673 -8.372 1.00 0.00 C ATOM 819 CE2 TYR A 55 3.689 -9.095 -6.528 1.00 0.00 C ATOM 820 CZ TYR A 55 2.894 -8.801 -7.615 1.00 0.00 C ATOM 821 OH TYR A 55 1.853 -9.637 -7.949 1.00 0.00 O ATOM 0 H TYR A 55 4.176 -4.709 -7.113 1.00 0.00 H new ATOM 0 HA TYR A 55 5.651 -5.308 -4.681 1.00 0.00 H new ATOM 0 HB2 TYR A 55 6.612 -5.827 -7.491 1.00 0.00 H new ATOM 0 HB3 TYR A 55 6.899 -6.763 -6.038 1.00 0.00 H new ATOM 0 HD1 TYR A 55 4.372 -5.955 -8.628 1.00 0.00 H new ATOM 0 HD2 TYR A 55 5.353 -8.486 -5.344 1.00 0.00 H new ATOM 0 HE1 TYR A 55 2.513 -7.445 -9.223 1.00 0.00 H new ATOM 0 HE2 TYR A 55 3.497 -9.979 -5.938 1.00 0.00 H new ATOM 0 HH TYR A 55 1.819 -10.385 -7.317 1.00 0.00 H new ATOM 831 N ALA A 56 7.737 -3.913 -4.927 1.00 0.00 N ATOM 832 CA ALA A 56 8.797 -2.913 -4.919 1.00 0.00 C ATOM 833 C ALA A 56 9.537 -2.886 -6.252 1.00 0.00 C ATOM 834 O ALA A 56 9.612 -1.848 -6.909 1.00 0.00 O ATOM 835 CB ALA A 56 9.769 -3.182 -3.779 1.00 0.00 C ATOM 0 H ALA A 56 7.816 -4.616 -4.193 1.00 0.00 H new ATOM 0 HA ALA A 56 8.339 -1.936 -4.768 1.00 0.00 H new ATOM 0 HB1 ALA A 56 10.555 -2.427 -3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 56 9.236 -3.142 -2.829 1.00 0.00 H new ATOM 0 HB3 ALA A 56 10.213 -4.169 -3.905 1.00 0.00 H new ATOM 841 N GLU A 57 10.082 -4.033 -6.644 1.00 0.00 N ATOM 842 CA GLU A 57 10.817 -4.139 -7.899 1.00 0.00 C ATOM 843 C GLU A 57 9.970 -3.648 -9.069 1.00 0.00 C ATOM 844 O GLU A 57 10.460 -2.946 -9.953 1.00 0.00 O ATOM 845 CB GLU A 57 11.251 -5.586 -8.141 1.00 0.00 C ATOM 846 CG GLU A 57 10.098 -6.575 -8.141 1.00 0.00 C ATOM 847 CD GLU A 57 10.561 -8.010 -7.978 1.00 0.00 C ATOM 848 OE1 GLU A 57 11.146 -8.557 -8.936 1.00 0.00 O ATOM 849 OE2 GLU A 57 10.337 -8.587 -6.893 1.00 0.00 O ATOM 0 H GLU A 57 10.029 -4.901 -6.111 1.00 0.00 H new ATOM 0 HA GLU A 57 11.703 -3.509 -7.825 1.00 0.00 H new ATOM 0 HB2 GLU A 57 11.770 -5.646 -9.098 1.00 0.00 H new ATOM 0 HB3 GLU A 57 11.967 -5.875 -7.372 1.00 0.00 H new ATOM 0 HG2 GLU A 57 9.410 -6.325 -7.334 1.00 0.00 H new ATOM 0 HG3 GLU A 57 9.543 -6.480 -9.074 1.00 0.00 H new ATOM 856 N ALA A 58 8.695 -4.023 -9.067 1.00 0.00 N ATOM 857 CA ALA A 58 7.778 -3.621 -10.127 1.00 0.00 C ATOM 858 C ALA A 58 7.944 -2.143 -10.464 1.00 0.00 C ATOM 859 O ALA A 58 7.891 -1.753 -11.631 1.00 0.00 O ATOM 860 CB ALA A 58 6.341 -3.914 -9.721 1.00 0.00 C ATOM 0 H ALA A 58 8.273 -4.605 -8.343 1.00 0.00 H new ATOM 0 HA ALA A 58 8.017 -4.200 -11.019 1.00 0.00 H new ATOM 0 HB1 ALA A 58 5.667 -3.609 -10.522 1.00 0.00 H new ATOM 0 HB2 ALA A 58 6.226 -4.982 -9.537 1.00 0.00 H new ATOM 0 HB3 ALA A 58 6.099 -3.361 -8.813 1.00 0.00 H new ATOM 866 N HIS A 59 8.144 -1.325 -9.436 1.00 0.00 N ATOM 867 CA HIS A 59 8.318 0.111 -9.624 1.00 0.00 C ATOM 868 C HIS A 59 9.677 0.567 -9.103 1.00 0.00 C ATOM 869 O HIS A 59 9.805 1.654 -8.541 1.00 0.00 O ATOM 870 CB HIS A 59 7.203 0.878 -8.914 1.00 0.00 C ATOM 871 CG HIS A 59 7.240 0.745 -7.422 1.00 0.00 C ATOM 872 ND1 HIS A 59 6.438 -0.135 -6.725 1.00 0.00 N ATOM 873 CD2 HIS A 59 7.989 1.384 -6.494 1.00 0.00 C ATOM 874 CE1 HIS A 59 6.692 -0.029 -5.433 1.00 0.00 C ATOM 875 NE2 HIS A 59 7.630 0.886 -5.266 1.00 0.00 N ATOM 0 H HIS A 59 8.190 -1.632 -8.464 1.00 0.00 H new ATOM 0 HA HIS A 59 8.270 0.321 -10.693 1.00 0.00 H new ATOM 0 HB2 HIS A 59 7.274 1.933 -9.178 1.00 0.00 H new ATOM 0 HB3 HIS A 59 6.239 0.522 -9.278 1.00 0.00 H new ATOM 0 HD1 HIS A 59 5.756 -0.768 -7.142 1.00 0.00 H new ATOM 0 HD2 HIS A 59 8.732 2.145 -6.684 1.00 0.00 H new ATOM 0 HE1 HIS A 59 6.214 -0.594 -4.647 1.00 0.00 H new ATOM 883 N GLY A 60 10.691 -0.273 -9.292 1.00 0.00 N ATOM 884 CA GLY A 60 12.027 0.061 -8.834 1.00 0.00 C ATOM 885 C GLY A 60 12.016 0.839 -7.533 1.00 0.00 C ATOM 886 O GLY A 60 12.592 1.924 -7.445 1.00 0.00 O ATOM 0 H GLY A 60 10.611 -1.179 -9.754 1.00 0.00 H new ATOM 0 HA2 GLY A 60 12.602 -0.855 -8.701 1.00 0.00 H new ATOM 0 HA3 GLY A 60 12.534 0.647 -9.600 1.00 0.00 H new ATOM 890 N CYS A 61 11.359 0.285 -6.520 1.00 0.00 N ATOM 891 CA CYS A 61 11.273 0.933 -5.217 1.00 0.00 C ATOM 892 C CYS A 61 12.589 1.619 -4.863 1.00 0.00 C ATOM 893 O CYS A 61 13.659 1.189 -5.292 1.00 0.00 O ATOM 894 CB CYS A 61 10.911 -0.089 -4.138 1.00 0.00 C ATOM 895 SG CYS A 61 10.370 0.651 -2.564 1.00 0.00 S ATOM 0 H CYS A 61 10.878 -0.613 -6.577 1.00 0.00 H new ATOM 0 HA CYS A 61 10.491 1.690 -5.267 1.00 0.00 H new ATOM 0 HB2 CYS A 61 10.118 -0.734 -4.515 1.00 0.00 H new ATOM 0 HB3 CYS A 61 11.776 -0.725 -3.950 1.00 0.00 H new ATOM 0 HG CYS A 61 9.148 0.287 -2.311 1.00 0.00 H new ATOM 900 N ASN A 62 12.501 2.687 -4.077 1.00 0.00 N ATOM 901 CA ASN A 62 13.685 3.432 -3.665 1.00 0.00 C ATOM 902 C ASN A 62 14.072 3.089 -2.230 1.00 0.00 C ATOM 903 O ASN A 62 15.251 3.093 -1.876 1.00 0.00 O ATOM 904 CB ASN A 62 13.435 4.936 -3.791 1.00 0.00 C ATOM 905 CG ASN A 62 12.233 5.393 -2.987 1.00 0.00 C ATOM 906 OD1 ASN A 62 11.116 5.454 -3.501 1.00 0.00 O ATOM 907 ND2 ASN A 62 12.458 5.717 -1.719 1.00 0.00 N ATOM 0 H ASN A 62 11.623 3.056 -3.713 1.00 0.00 H new ATOM 0 HA ASN A 62 14.508 3.150 -4.322 1.00 0.00 H new ATOM 0 HB2 ASN A 62 14.320 5.478 -3.456 1.00 0.00 H new ATOM 0 HB3 ASN A 62 13.284 5.190 -4.840 1.00 0.00 H new ATOM 0 HD21 ASN A 62 11.688 6.032 -1.129 1.00 0.00 H new ATOM 0 HD22 ASN A 62 13.401 5.651 -1.335 1.00 0.00 H new