USER MOD reduce.3.24.130724 H: found=0, std=0, add=619, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 617 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 31 CYS SG : rot -119:sc= 1.4 USER MOD Set 1.2: A 40 HIS : no HE2:sc= 0.577 K(o=2,f=-9.2!) USER MOD Set 1.3: A 63 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -1.76! C(o=-1.8!,f=-6.8!) USER MOD Single : A 6 LYS NZ :NH3+ -135:sc= 0.322 (180deg=-0.262) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.35) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 MET CE :methyl 169:sc= -0.0256 (180deg=-0.184) USER MOD Single : A 15 SER OG : rot 180:sc= -0.0052 USER MOD Single : A 21 THR OG1 : rot 180:sc= -0.103 USER MOD Single : A 25 SER OG : rot 30:sc= 1.24 USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 49 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 51 THR OG1 : rot 139:sc= -3.31! USER MOD Single : A 56 CYS SG : rot 180:sc= -0.186 USER MOD Single : A 58 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 CYS SG : rot 180:sc= 0 USER MOD Single : A 65 HIS : no HD1:sc= -0.26 K(o=-0.26,f=-2.2) USER MOD Single : A 67 SER OG : rot 25:sc= -0.618! USER MOD Single : A 72 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 75 HIS : no HE2:sc= 0.775 K(o=0.78,f=-2.5!) USER MOD Single : A 76 HIS : no HD1:sc= -0.0046 X(o=-0.0046,f=-0.0029) USER MOD Single : A 77 HIS : no HE2:sc= 1.22 K(o=1.2,f=-4.9!) USER MOD Single : A 78 HIS : no HD1:sc= -0.239 X(o=-0.24,f=-0.098) USER MOD Single : A 79 HIS : no HD1:sc= -0.0419 X(o=-0.042,f=-0.042) USER MOD Single : A 80 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -25.636 25.396 -17.284 1.00 0.00 N ATOM 2 CA MET A 1 -25.760 24.058 -17.896 1.00 0.00 C ATOM 3 C MET A 1 -24.825 23.059 -17.227 1.00 0.00 C ATOM 4 O MET A 1 -25.274 22.132 -16.556 1.00 0.00 O ATOM 5 CB MET A 1 -25.455 24.113 -19.397 1.00 0.00 C ATOM 6 CG MET A 1 -26.531 24.808 -20.215 1.00 0.00 C ATOM 7 SD MET A 1 -26.207 24.737 -21.986 1.00 0.00 S ATOM 8 CE MET A 1 -27.659 25.571 -22.626 1.00 0.00 C ATOM 0 H1 MET A 1 -26.284 26.056 -17.759 1.00 0.00 H new ATOM 0 H2 MET A 1 -25.878 25.340 -16.274 1.00 0.00 H new ATOM 0 H3 MET A 1 -24.658 25.736 -17.387 1.00 0.00 H new ATOM 0 HA MET A 1 -26.789 23.730 -17.752 1.00 0.00 H new ATOM 0 HB2 MET A 1 -24.507 24.629 -19.547 1.00 0.00 H new ATOM 0 HB3 MET A 1 -25.327 23.097 -19.770 1.00 0.00 H new ATOM 0 HG2 MET A 1 -27.496 24.346 -20.007 1.00 0.00 H new ATOM 0 HG3 MET A 1 -26.603 25.850 -19.904 1.00 0.00 H new ATOM 0 HE1 MET A 1 -27.607 25.608 -23.714 1.00 0.00 H new ATOM 0 HE2 MET A 1 -28.554 25.027 -22.324 1.00 0.00 H new ATOM 0 HE3 MET A 1 -27.700 26.586 -22.230 1.00 0.00 H new ATOM 20 N ARG A 2 -23.520 23.254 -17.381 1.00 0.00 N ATOM 21 CA ARG A 2 -22.565 22.261 -16.918 1.00 0.00 C ATOM 22 C ARG A 2 -21.270 22.908 -16.431 1.00 0.00 C ATOM 23 O ARG A 2 -20.573 23.580 -17.191 1.00 0.00 O ATOM 24 CB ARG A 2 -22.261 21.280 -18.056 1.00 0.00 C ATOM 25 CG ARG A 2 -21.745 19.929 -17.588 1.00 0.00 C ATOM 26 CD ARG A 2 -21.463 19.017 -18.773 1.00 0.00 C ATOM 27 NE ARG A 2 -21.323 17.615 -18.379 1.00 0.00 N ATOM 28 CZ ARG A 2 -20.728 16.687 -19.129 1.00 0.00 C ATOM 29 NH1 ARG A 2 -20.164 17.018 -20.286 1.00 0.00 N ATOM 30 NH2 ARG A 2 -20.693 15.427 -18.716 1.00 0.00 N ATOM 0 H ARG A 2 -23.106 24.078 -17.816 1.00 0.00 H new ATOM 0 HA ARG A 2 -23.007 21.730 -16.075 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -23.167 21.128 -18.642 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -21.523 21.729 -18.721 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -20.835 20.065 -17.004 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -22.479 19.462 -16.931 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -22.271 19.108 -19.498 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -20.550 19.344 -19.270 1.00 0.00 H new ATOM 0 HE ARG A 2 -21.703 17.330 -17.476 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -20.185 17.987 -20.605 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -19.710 16.303 -20.855 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -21.121 15.170 -17.826 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -20.238 14.715 -19.288 1.00 0.00 H new ATOM 44 N ARG A 3 -20.978 22.721 -15.148 1.00 0.00 N ATOM 45 CA ARG A 3 -19.684 23.082 -14.578 1.00 0.00 C ATOM 46 C ARG A 3 -19.138 21.870 -13.841 1.00 0.00 C ATOM 47 O ARG A 3 -19.877 21.228 -13.092 1.00 0.00 O ATOM 48 CB ARG A 3 -19.794 24.262 -13.606 1.00 0.00 C ATOM 49 CG ARG A 3 -20.401 25.520 -14.208 1.00 0.00 C ATOM 50 CD ARG A 3 -20.126 26.734 -13.335 1.00 0.00 C ATOM 51 NE ARG A 3 -18.700 27.065 -13.319 1.00 0.00 N ATOM 52 CZ ARG A 3 -18.003 27.385 -12.228 1.00 0.00 C ATOM 53 NH1 ARG A 3 -18.602 27.494 -11.050 1.00 0.00 N ATOM 54 NH2 ARG A 3 -16.701 27.615 -12.322 1.00 0.00 N ATOM 0 H ARG A 3 -21.629 22.316 -14.475 1.00 0.00 H new ATOM 0 HA ARG A 3 -19.019 23.387 -15.386 1.00 0.00 H new ATOM 0 HB2 ARG A 3 -20.396 23.957 -12.750 1.00 0.00 H new ATOM 0 HB3 ARG A 3 -18.800 24.499 -13.228 1.00 0.00 H new ATOM 0 HG2 ARG A 3 -19.990 25.684 -15.204 1.00 0.00 H new ATOM 0 HG3 ARG A 3 -21.477 25.388 -14.324 1.00 0.00 H new ATOM 0 HD2 ARG A 3 -20.695 27.587 -13.704 1.00 0.00 H new ATOM 0 HD3 ARG A 3 -20.468 26.539 -12.319 1.00 0.00 H new ATOM 0 HE ARG A 3 -18.202 27.050 -14.209 1.00 0.00 H new ATOM 0 HH11 ARG A 3 -19.606 27.333 -10.972 1.00 0.00 H new ATOM 0 HH12 ARG A 3 -18.059 27.739 -10.222 1.00 0.00 H new ATOM 0 HH21 ARG A 3 -16.235 27.547 -13.227 1.00 0.00 H new ATOM 0 HH22 ARG A 3 -16.165 27.860 -11.489 1.00 0.00 H new ATOM 68 N GLN A 4 -17.870 21.547 -14.045 1.00 0.00 N ATOM 69 CA GLN A 4 -17.312 20.324 -13.482 1.00 0.00 C ATOM 70 C GLN A 4 -16.144 20.593 -12.541 1.00 0.00 C ATOM 71 O GLN A 4 -14.997 20.703 -12.974 1.00 0.00 O ATOM 72 CB GLN A 4 -16.865 19.370 -14.594 1.00 0.00 C ATOM 73 CG GLN A 4 -17.992 18.881 -15.493 1.00 0.00 C ATOM 74 CD GLN A 4 -19.039 18.056 -14.758 1.00 0.00 C ATOM 75 OE1 GLN A 4 -19.316 18.265 -13.575 1.00 0.00 O ATOM 76 NE2 GLN A 4 -19.616 17.090 -15.453 1.00 0.00 N ATOM 0 H GLN A 4 -17.213 22.106 -14.589 1.00 0.00 H new ATOM 0 HA GLN A 4 -18.108 19.861 -12.899 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.118 19.872 -15.209 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -16.377 18.507 -14.141 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.477 19.741 -15.955 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.569 18.282 -16.300 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -19.364 16.944 -16.430 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -20.313 16.491 -15.012 1.00 0.00 H new ATOM 85 N PRO A 5 -16.423 20.712 -11.236 1.00 0.00 N ATOM 86 CA PRO A 5 -15.404 20.741 -10.211 1.00 0.00 C ATOM 87 C PRO A 5 -15.175 19.341 -9.647 1.00 0.00 C ATOM 88 O PRO A 5 -15.771 18.963 -8.640 1.00 0.00 O ATOM 89 CB PRO A 5 -16.012 21.667 -9.155 1.00 0.00 C ATOM 90 CG PRO A 5 -17.500 21.599 -9.359 1.00 0.00 C ATOM 91 CD PRO A 5 -17.757 20.846 -10.647 1.00 0.00 C ATOM 0 HA PRO A 5 -14.432 21.080 -10.569 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -15.740 21.345 -8.150 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -15.647 22.687 -9.273 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -17.978 21.094 -8.520 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -17.925 22.602 -9.411 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -18.213 19.874 -10.460 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -18.433 21.393 -11.304 1.00 0.00 H new ATOM 99 N LYS A 6 -14.350 18.552 -10.326 1.00 0.00 N ATOM 100 CA LYS A 6 -14.140 17.157 -9.940 1.00 0.00 C ATOM 101 C LYS A 6 -13.240 17.059 -8.717 1.00 0.00 C ATOM 102 O LYS A 6 -13.590 16.427 -7.722 1.00 0.00 O ATOM 103 CB LYS A 6 -13.518 16.372 -11.098 1.00 0.00 C ATOM 104 CG LYS A 6 -13.581 14.862 -10.918 1.00 0.00 C ATOM 105 CD LYS A 6 -12.710 14.144 -11.936 1.00 0.00 C ATOM 106 CE LYS A 6 -13.003 12.649 -11.990 1.00 0.00 C ATOM 107 NZ LYS A 6 -12.918 11.992 -10.654 1.00 0.00 N ATOM 0 H LYS A 6 -13.817 18.850 -11.143 1.00 0.00 H new ATOM 0 HA LYS A 6 -15.112 16.729 -9.694 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -14.029 16.640 -12.023 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -12.476 16.672 -11.211 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.257 14.601 -9.911 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -14.613 14.525 -11.018 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -12.871 14.580 -12.922 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -11.660 14.298 -11.687 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.000 12.494 -12.403 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.299 12.170 -12.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.386 11.102 -10.738 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.432 12.624 -9.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -13.877 11.791 -10.304 1.00 0.00 H new ATOM 121 N THR A 7 -12.083 17.688 -8.800 1.00 0.00 N ATOM 122 CA THR A 7 -11.100 17.618 -7.736 1.00 0.00 C ATOM 123 C THR A 7 -11.268 18.771 -6.751 1.00 0.00 C ATOM 124 O THR A 7 -11.040 19.932 -7.091 1.00 0.00 O ATOM 125 CB THR A 7 -9.674 17.637 -8.319 1.00 0.00 C ATOM 126 OG1 THR A 7 -9.551 16.623 -9.327 1.00 0.00 O ATOM 127 CG2 THR A 7 -8.635 17.407 -7.232 1.00 0.00 C ATOM 0 H THR A 7 -11.800 18.256 -9.598 1.00 0.00 H new ATOM 0 HA THR A 7 -11.258 16.682 -7.201 1.00 0.00 H new ATOM 0 HB THR A 7 -9.497 18.618 -8.759 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.644 16.638 -9.697 1.00 0.00 H new ATOM 0 HG21 THR A 7 -7.638 17.425 -7.672 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.715 18.192 -6.480 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.807 16.438 -6.764 1.00 0.00 H new ATOM 135 N ARG A 8 -11.698 18.444 -5.541 1.00 0.00 N ATOM 136 CA ARG A 8 -11.763 19.418 -4.460 1.00 0.00 C ATOM 137 C ARG A 8 -10.858 18.967 -3.328 1.00 0.00 C ATOM 138 O ARG A 8 -10.663 17.766 -3.126 1.00 0.00 O ATOM 139 CB ARG A 8 -13.190 19.589 -3.915 1.00 0.00 C ATOM 140 CG ARG A 8 -14.209 20.121 -4.914 1.00 0.00 C ATOM 141 CD ARG A 8 -14.745 19.023 -5.813 1.00 0.00 C ATOM 142 NE ARG A 8 -15.337 17.923 -5.050 1.00 0.00 N ATOM 143 CZ ARG A 8 -16.146 17.001 -5.570 1.00 0.00 C ATOM 144 NH1 ARG A 8 -16.530 17.085 -6.839 1.00 0.00 N ATOM 145 NH2 ARG A 8 -16.566 15.993 -4.818 1.00 0.00 N ATOM 0 H ARG A 8 -12.008 17.508 -5.282 1.00 0.00 H new ATOM 0 HA ARG A 8 -11.440 20.378 -4.862 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -13.538 18.625 -3.545 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -13.156 20.265 -3.061 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -15.035 20.586 -4.377 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -13.748 20.898 -5.524 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -15.494 19.440 -6.486 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -13.937 18.638 -6.435 1.00 0.00 H new ATOM 0 HE ARG A 8 -15.116 17.858 -4.056 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -16.205 17.858 -7.420 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -17.149 16.377 -7.232 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -16.270 15.925 -3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -17.185 15.286 -5.213 1.00 0.00 H new ATOM 159 N GLN A 9 -10.309 19.914 -2.582 1.00 0.00 N ATOM 160 CA GLN A 9 -9.484 19.571 -1.435 1.00 0.00 C ATOM 161 C GLN A 9 -10.364 19.308 -0.219 1.00 0.00 C ATOM 162 O GLN A 9 -10.307 20.020 0.784 1.00 0.00 O ATOM 163 CB GLN A 9 -8.456 20.666 -1.136 1.00 0.00 C ATOM 164 CG GLN A 9 -7.416 20.840 -2.231 1.00 0.00 C ATOM 165 CD GLN A 9 -6.283 21.766 -1.826 1.00 0.00 C ATOM 166 OE1 GLN A 9 -6.461 22.679 -1.018 1.00 0.00 O ATOM 167 NE2 GLN A 9 -5.103 21.530 -2.376 1.00 0.00 N ATOM 0 H GLN A 9 -10.418 20.915 -2.748 1.00 0.00 H new ATOM 0 HA GLN A 9 -8.931 18.662 -1.673 1.00 0.00 H new ATOM 0 HB2 GLN A 9 -8.978 21.612 -0.988 1.00 0.00 H new ATOM 0 HB3 GLN A 9 -7.950 20.431 -0.200 1.00 0.00 H new ATOM 0 HG2 GLN A 9 -7.006 19.865 -2.494 1.00 0.00 H new ATOM 0 HG3 GLN A 9 -7.899 21.234 -3.125 1.00 0.00 H new ATOM 0 HE21 GLN A 9 -4.994 20.764 -3.041 1.00 0.00 H new ATOM 0 HE22 GLN A 9 -4.302 22.114 -2.135 1.00 0.00 H new ATOM 176 N GLU A 10 -11.205 18.294 -0.350 1.00 0.00 N ATOM 177 CA GLU A 10 -12.078 17.852 0.724 1.00 0.00 C ATOM 178 C GLU A 10 -11.543 16.545 1.298 1.00 0.00 C ATOM 179 O GLU A 10 -10.342 16.279 1.218 1.00 0.00 O ATOM 180 CB GLU A 10 -13.510 17.678 0.204 1.00 0.00 C ATOM 181 CG GLU A 10 -14.113 18.961 -0.354 1.00 0.00 C ATOM 182 CD GLU A 10 -15.524 18.781 -0.883 1.00 0.00 C ATOM 183 OE1 GLU A 10 -16.482 18.904 -0.089 1.00 0.00 O ATOM 184 OE2 GLU A 10 -15.680 18.530 -2.096 1.00 0.00 O ATOM 0 H GLU A 10 -11.301 17.752 -1.209 1.00 0.00 H new ATOM 0 HA GLU A 10 -12.098 18.603 1.514 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.515 16.915 -0.574 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -14.141 17.312 1.014 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -14.120 19.721 0.427 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.477 19.334 -1.156 1.00 0.00 H new ATOM 191 N SER A 11 -12.415 15.729 1.867 1.00 0.00 N ATOM 192 CA SER A 11 -11.983 14.486 2.486 1.00 0.00 C ATOM 193 C SER A 11 -12.802 13.290 2.000 1.00 0.00 C ATOM 194 O SER A 11 -13.868 13.446 1.391 1.00 0.00 O ATOM 195 CB SER A 11 -12.086 14.607 4.009 1.00 0.00 C ATOM 196 OG SER A 11 -11.399 15.759 4.472 1.00 0.00 O ATOM 0 H SER A 11 -13.419 15.902 1.913 1.00 0.00 H new ATOM 0 HA SER A 11 -10.947 14.312 2.197 1.00 0.00 H new ATOM 0 HB2 SER A 11 -13.134 14.660 4.304 1.00 0.00 H new ATOM 0 HB3 SER A 11 -11.668 13.716 4.478 1.00 0.00 H new ATOM 0 HG SER A 11 -11.479 15.818 5.447 1.00 0.00 H new ATOM 202 N ALA A 12 -12.263 12.103 2.237 1.00 0.00 N ATOM 203 CA ALA A 12 -12.979 10.858 2.029 1.00 0.00 C ATOM 204 C ALA A 12 -12.802 9.961 3.248 1.00 0.00 C ATOM 205 O ALA A 12 -11.866 9.167 3.326 1.00 0.00 O ATOM 206 CB ALA A 12 -12.505 10.155 0.767 1.00 0.00 C ATOM 0 H ALA A 12 -11.311 11.978 2.581 1.00 0.00 H new ATOM 0 HA ALA A 12 -14.038 11.080 1.899 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -13.060 9.226 0.638 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -12.674 10.801 -0.095 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -11.441 9.934 0.852 1.00 0.00 H new ATOM 212 N ARG A 13 -13.699 10.115 4.210 1.00 0.00 N ATOM 213 CA ARG A 13 -13.596 9.417 5.489 1.00 0.00 C ATOM 214 C ARG A 13 -14.222 8.028 5.401 1.00 0.00 C ATOM 215 O ARG A 13 -15.094 7.669 6.195 1.00 0.00 O ATOM 216 CB ARG A 13 -14.295 10.240 6.567 1.00 0.00 C ATOM 217 CG ARG A 13 -13.574 10.269 7.916 1.00 0.00 C ATOM 218 CD ARG A 13 -13.545 8.908 8.600 1.00 0.00 C ATOM 219 NE ARG A 13 -13.018 8.994 9.963 1.00 0.00 N ATOM 220 CZ ARG A 13 -13.237 8.079 10.906 1.00 0.00 C ATOM 221 NH1 ARG A 13 -13.949 6.997 10.633 1.00 0.00 N ATOM 222 NH2 ARG A 13 -12.732 8.243 12.123 1.00 0.00 N ATOM 0 H ARG A 13 -14.515 10.722 4.131 1.00 0.00 H new ATOM 0 HA ARG A 13 -12.543 9.297 5.743 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.407 11.263 6.208 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -15.299 9.842 6.715 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -12.552 10.618 7.769 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -14.066 10.989 8.570 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -14.553 8.493 8.626 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -12.932 8.221 8.016 1.00 0.00 H new ATOM 0 HE ARG A 13 -12.448 9.804 10.206 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -14.332 6.861 9.698 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -14.114 6.299 11.358 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -12.175 9.071 12.337 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -12.901 7.541 12.844 1.00 0.00 H new ATOM 236 N MET A 14 -13.777 7.262 4.426 1.00 0.00 N ATOM 237 CA MET A 14 -14.262 5.902 4.222 1.00 0.00 C ATOM 238 C MET A 14 -13.115 4.982 3.815 1.00 0.00 C ATOM 239 O MET A 14 -12.079 5.439 3.331 1.00 0.00 O ATOM 240 CB MET A 14 -15.362 5.869 3.154 1.00 0.00 C ATOM 241 CG MET A 14 -16.695 6.444 3.613 1.00 0.00 C ATOM 242 SD MET A 14 -17.985 6.304 2.362 1.00 0.00 S ATOM 243 CE MET A 14 -19.385 6.976 3.253 1.00 0.00 C ATOM 0 H MET A 14 -13.071 7.558 3.752 1.00 0.00 H new ATOM 0 HA MET A 14 -14.682 5.549 5.164 1.00 0.00 H new ATOM 0 HB2 MET A 14 -15.021 6.424 2.280 1.00 0.00 H new ATOM 0 HB3 MET A 14 -15.514 4.837 2.837 1.00 0.00 H new ATOM 0 HG2 MET A 14 -17.016 5.928 4.518 1.00 0.00 H new ATOM 0 HG3 MET A 14 -16.562 7.494 3.875 1.00 0.00 H new ATOM 0 HE1 MET A 14 -20.211 7.141 2.561 1.00 0.00 H new ATOM 0 HE2 MET A 14 -19.694 6.274 4.027 1.00 0.00 H new ATOM 0 HE3 MET A 14 -19.103 7.923 3.713 1.00 0.00 H new ATOM 253 N SER A 15 -13.294 3.690 4.040 1.00 0.00 N ATOM 254 CA SER A 15 -12.290 2.699 3.669 1.00 0.00 C ATOM 255 C SER A 15 -12.942 1.365 3.302 1.00 0.00 C ATOM 256 O SER A 15 -12.369 0.299 3.530 1.00 0.00 O ATOM 257 CB SER A 15 -11.306 2.492 4.821 1.00 0.00 C ATOM 258 OG SER A 15 -10.661 3.706 5.172 1.00 0.00 O ATOM 0 H SER A 15 -14.128 3.300 4.479 1.00 0.00 H new ATOM 0 HA SER A 15 -11.754 3.072 2.796 1.00 0.00 H new ATOM 0 HB2 SER A 15 -11.835 2.095 5.687 1.00 0.00 H new ATOM 0 HB3 SER A 15 -10.560 1.750 4.536 1.00 0.00 H new ATOM 0 HG SER A 15 -10.039 3.544 5.912 1.00 0.00 H new ATOM 264 N ILE A 16 -14.133 1.424 2.720 1.00 0.00 N ATOM 265 CA ILE A 16 -14.845 0.210 2.336 1.00 0.00 C ATOM 266 C ILE A 16 -14.684 -0.037 0.837 1.00 0.00 C ATOM 267 O ILE A 16 -14.316 0.870 0.088 1.00 0.00 O ATOM 268 CB ILE A 16 -16.357 0.268 2.672 1.00 0.00 C ATOM 269 CG1 ILE A 16 -16.639 1.151 3.894 1.00 0.00 C ATOM 270 CG2 ILE A 16 -16.899 -1.129 2.930 1.00 0.00 C ATOM 271 CD1 ILE A 16 -16.853 2.610 3.553 1.00 0.00 C ATOM 0 H ILE A 16 -14.624 2.292 2.504 1.00 0.00 H new ATOM 0 HA ILE A 16 -14.406 -0.604 2.912 1.00 0.00 H new ATOM 0 HB ILE A 16 -16.858 0.706 1.809 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -17.523 0.774 4.408 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -15.805 1.068 4.591 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -17.962 -1.069 3.164 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -16.757 -1.744 2.041 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -16.367 -1.576 3.770 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -17.047 3.172 4.466 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -15.961 3.005 3.066 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -17.705 2.705 2.880 1.00 0.00 H new ATOM 283 N GLU A 17 -14.971 -1.258 0.404 1.00 0.00 N ATOM 284 CA GLU A 17 -14.845 -1.628 -1.000 1.00 0.00 C ATOM 285 C GLU A 17 -15.916 -0.933 -1.846 1.00 0.00 C ATOM 286 O GLU A 17 -17.112 -1.154 -1.659 1.00 0.00 O ATOM 287 CB GLU A 17 -14.928 -3.155 -1.160 1.00 0.00 C ATOM 288 CG GLU A 17 -16.066 -3.799 -0.380 1.00 0.00 C ATOM 289 CD GLU A 17 -16.103 -5.305 -0.541 1.00 0.00 C ATOM 290 OE1 GLU A 17 -15.252 -5.995 0.057 1.00 0.00 O ATOM 291 OE2 GLU A 17 -16.990 -5.812 -1.257 1.00 0.00 O ATOM 0 H GLU A 17 -15.294 -2.013 1.009 1.00 0.00 H new ATOM 0 HA GLU A 17 -13.870 -1.296 -1.356 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -15.045 -3.393 -2.217 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -13.985 -3.596 -0.837 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -15.962 -3.553 0.677 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -17.014 -3.378 -0.714 1.00 0.00 H new ATOM 298 N ALA A 18 -15.474 -0.083 -2.764 1.00 0.00 N ATOM 299 CA ALA A 18 -16.381 0.670 -3.620 1.00 0.00 C ATOM 300 C ALA A 18 -15.987 0.525 -5.087 1.00 0.00 C ATOM 301 O ALA A 18 -14.806 0.377 -5.403 1.00 0.00 O ATOM 302 CB ALA A 18 -16.384 2.140 -3.213 1.00 0.00 C ATOM 0 H ALA A 18 -14.486 0.103 -2.935 1.00 0.00 H new ATOM 0 HA ALA A 18 -17.387 0.267 -3.498 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -17.065 2.695 -3.859 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -16.712 2.230 -2.177 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -15.378 2.547 -3.312 1.00 0.00 H new ATOM 308 N PRO A 19 -16.971 0.547 -6.003 1.00 0.00 N ATOM 309 CA PRO A 19 -16.714 0.422 -7.438 1.00 0.00 C ATOM 310 C PRO A 19 -16.121 1.687 -8.054 1.00 0.00 C ATOM 311 O PRO A 19 -16.844 2.621 -8.406 1.00 0.00 O ATOM 312 CB PRO A 19 -18.087 0.133 -8.025 1.00 0.00 C ATOM 313 CG PRO A 19 -19.054 0.743 -7.066 1.00 0.00 C ATOM 314 CD PRO A 19 -18.410 0.670 -5.708 1.00 0.00 C ATOM 0 HA PRO A 19 -15.975 -0.353 -7.643 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -18.190 0.567 -9.019 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -18.255 -0.939 -8.126 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -19.271 1.776 -7.338 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -20.002 0.205 -7.076 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -18.622 1.561 -5.117 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -18.775 -0.184 -5.138 1.00 0.00 H new ATOM 322 N GLU A 20 -14.800 1.677 -8.161 1.00 0.00 N ATOM 323 CA GLU A 20 -13.999 2.769 -8.722 1.00 0.00 C ATOM 324 C GLU A 20 -12.532 2.370 -8.669 1.00 0.00 C ATOM 325 O GLU A 20 -12.209 1.202 -8.431 1.00 0.00 O ATOM 326 CB GLU A 20 -14.189 4.092 -7.953 1.00 0.00 C ATOM 327 CG GLU A 20 -15.243 5.024 -8.543 1.00 0.00 C ATOM 328 CD GLU A 20 -14.953 5.412 -9.980 1.00 0.00 C ATOM 329 OE1 GLU A 20 -15.355 4.664 -10.898 1.00 0.00 O ATOM 330 OE2 GLU A 20 -14.336 6.476 -10.204 1.00 0.00 O ATOM 0 H GLU A 20 -14.234 0.887 -7.852 1.00 0.00 H new ATOM 0 HA GLU A 20 -14.329 2.936 -9.747 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -14.462 3.862 -6.923 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -13.235 4.618 -7.920 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -16.218 4.539 -8.493 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -15.304 5.926 -7.934 1.00 0.00 H new ATOM 337 N THR A 21 -11.657 3.330 -8.916 1.00 0.00 N ATOM 338 CA THR A 21 -10.231 3.138 -8.699 1.00 0.00 C ATOM 339 C THR A 21 -9.947 3.141 -7.194 1.00 0.00 C ATOM 340 O THR A 21 -10.835 3.467 -6.397 1.00 0.00 O ATOM 341 CB THR A 21 -9.403 4.231 -9.415 1.00 0.00 C ATOM 342 OG1 THR A 21 -8.000 4.026 -9.201 1.00 0.00 O ATOM 343 CG2 THR A 21 -9.798 5.623 -8.937 1.00 0.00 C ATOM 0 H THR A 21 -11.909 4.254 -9.268 1.00 0.00 H new ATOM 0 HA THR A 21 -9.935 2.178 -9.122 1.00 0.00 H new ATOM 0 HB THR A 21 -9.615 4.157 -10.482 1.00 0.00 H new ATOM 0 HG1 THR A 21 -7.493 4.726 -9.663 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.199 6.370 -9.458 1.00 0.00 H new ATOM 0 HG22 THR A 21 -10.854 5.794 -9.147 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.624 5.702 -7.864 1.00 0.00 H new ATOM 351 N VAL A 22 -8.733 2.785 -6.789 1.00 0.00 N ATOM 352 CA VAL A 22 -8.450 2.614 -5.374 1.00 0.00 C ATOM 353 C VAL A 22 -8.149 3.953 -4.714 1.00 0.00 C ATOM 354 O VAL A 22 -7.057 4.506 -4.859 1.00 0.00 O ATOM 355 CB VAL A 22 -7.283 1.640 -5.124 1.00 0.00 C ATOM 356 CG1 VAL A 22 -7.185 1.303 -3.645 1.00 0.00 C ATOM 357 CG2 VAL A 22 -7.446 0.375 -5.954 1.00 0.00 C ATOM 0 H VAL A 22 -7.943 2.612 -7.410 1.00 0.00 H new ATOM 0 HA VAL A 22 -9.347 2.184 -4.928 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.357 2.127 -5.431 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -6.356 0.614 -3.483 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -7.015 2.216 -3.074 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.114 0.837 -3.316 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.610 -0.297 -5.761 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -8.379 -0.119 -5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.466 0.634 -7.013 1.00 0.00 H new ATOM 367 N VAL A 23 -9.136 4.469 -4.002 1.00 0.00 N ATOM 368 CA VAL A 23 -9.006 5.737 -3.304 1.00 0.00 C ATOM 369 C VAL A 23 -8.348 5.522 -1.949 1.00 0.00 C ATOM 370 O VAL A 23 -8.823 4.724 -1.141 1.00 0.00 O ATOM 371 CB VAL A 23 -10.380 6.418 -3.107 1.00 0.00 C ATOM 372 CG1 VAL A 23 -10.226 7.780 -2.447 1.00 0.00 C ATOM 373 CG2 VAL A 23 -11.105 6.540 -4.439 1.00 0.00 C ATOM 0 H VAL A 23 -10.047 4.023 -3.891 1.00 0.00 H new ATOM 0 HA VAL A 23 -8.384 6.390 -3.916 1.00 0.00 H new ATOM 0 HB VAL A 23 -10.979 5.794 -2.443 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -11.208 8.236 -2.321 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -9.753 7.661 -1.472 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -9.606 8.420 -3.075 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -12.071 7.021 -4.285 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -10.507 7.139 -5.125 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -11.258 5.547 -4.862 1.00 0.00 H new ATOM 383 N VAL A 24 -7.253 6.228 -1.711 1.00 0.00 N ATOM 384 CA VAL A 24 -6.510 6.097 -0.465 1.00 0.00 C ATOM 385 C VAL A 24 -6.451 7.423 0.277 1.00 0.00 C ATOM 386 O VAL A 24 -6.479 8.492 -0.334 1.00 0.00 O ATOM 387 CB VAL A 24 -5.070 5.595 -0.709 1.00 0.00 C ATOM 388 CG1 VAL A 24 -5.089 4.194 -1.295 1.00 0.00 C ATOM 389 CG2 VAL A 24 -4.320 6.550 -1.629 1.00 0.00 C ATOM 0 H VAL A 24 -6.857 6.901 -2.367 1.00 0.00 H new ATOM 0 HA VAL A 24 -7.041 5.363 0.141 1.00 0.00 H new ATOM 0 HB VAL A 24 -4.549 5.561 0.248 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -4.066 3.855 -1.461 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -5.588 3.516 -0.602 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -5.626 4.203 -2.243 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -3.307 6.180 -1.790 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.838 6.616 -2.586 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -4.277 7.538 -1.171 1.00 0.00 H new ATOM 399 N SER A 25 -6.372 7.343 1.594 1.00 0.00 N ATOM 400 CA SER A 25 -6.271 8.529 2.430 1.00 0.00 C ATOM 401 C SER A 25 -4.840 8.662 2.954 1.00 0.00 C ATOM 402 O SER A 25 -4.467 9.662 3.571 1.00 0.00 O ATOM 403 CB SER A 25 -7.266 8.431 3.597 1.00 0.00 C ATOM 404 OG SER A 25 -7.344 9.644 4.334 1.00 0.00 O ATOM 0 H SER A 25 -6.376 6.464 2.111 1.00 0.00 H new ATOM 0 HA SER A 25 -6.515 9.413 1.841 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.253 8.177 3.211 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.966 7.621 4.262 1.00 0.00 H new ATOM 0 HG SER A 25 -7.152 10.400 3.741 1.00 0.00 H new ATOM 410 N THR A 26 -4.035 7.644 2.684 1.00 0.00 N ATOM 411 CA THR A 26 -2.666 7.600 3.170 1.00 0.00 C ATOM 412 C THR A 26 -1.681 7.610 2.004 1.00 0.00 C ATOM 413 O THR A 26 -1.880 6.906 1.014 1.00 0.00 O ATOM 414 CB THR A 26 -2.429 6.337 4.019 1.00 0.00 C ATOM 415 OG1 THR A 26 -3.629 5.990 4.729 1.00 0.00 O ATOM 416 CG2 THR A 26 -1.302 6.566 5.014 1.00 0.00 C ATOM 0 H THR A 26 -4.310 6.834 2.128 1.00 0.00 H new ATOM 0 HA THR A 26 -2.505 8.484 3.787 1.00 0.00 H new ATOM 0 HB THR A 26 -2.152 5.522 3.351 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.471 5.185 5.265 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.149 5.663 5.605 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.385 6.807 4.476 1.00 0.00 H new ATOM 0 HG23 THR A 26 -1.563 7.392 5.675 1.00 0.00 H new ATOM 424 N TRP A 27 -0.630 8.419 2.117 1.00 0.00 N ATOM 425 CA TRP A 27 0.408 8.476 1.098 1.00 0.00 C ATOM 426 C TRP A 27 1.315 7.254 1.188 1.00 0.00 C ATOM 427 O TRP A 27 1.767 6.725 0.174 1.00 0.00 O ATOM 428 CB TRP A 27 1.242 9.749 1.252 1.00 0.00 C ATOM 429 CG TRP A 27 0.467 11.016 1.048 1.00 0.00 C ATOM 430 CD1 TRP A 27 -0.016 11.846 2.016 1.00 0.00 C ATOM 431 CD2 TRP A 27 0.093 11.602 -0.206 1.00 0.00 C ATOM 432 NE1 TRP A 27 -0.662 12.913 1.443 1.00 0.00 N ATOM 433 CE2 TRP A 27 -0.614 12.784 0.082 1.00 0.00 C ATOM 434 CE3 TRP A 27 0.288 11.245 -1.542 1.00 0.00 C ATOM 435 CZ2 TRP A 27 -1.127 13.607 -0.916 1.00 0.00 C ATOM 436 CZ3 TRP A 27 -0.222 12.063 -2.533 1.00 0.00 C ATOM 437 CH2 TRP A 27 -0.922 13.232 -2.215 1.00 0.00 C ATOM 0 H TRP A 27 -0.477 9.045 2.908 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.077 8.486 0.122 1.00 0.00 H new ATOM 0 HB2 TRP A 27 1.684 9.763 2.248 1.00 0.00 H new ATOM 0 HB3 TRP A 27 2.065 9.720 0.538 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.094 11.687 3.079 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -1.106 13.678 1.950 1.00 0.00 H new ATOM 0 HE3 TRP A 27 0.828 10.345 -1.797 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -1.668 14.510 -0.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.078 11.795 -3.569 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -1.308 13.851 -3.012 1.00 0.00 H new ATOM 448 N LYS A 28 1.589 6.817 2.409 1.00 0.00 N ATOM 449 CA LYS A 28 2.408 5.635 2.629 1.00 0.00 C ATOM 450 C LYS A 28 1.514 4.425 2.856 1.00 0.00 C ATOM 451 O LYS A 28 0.889 4.287 3.911 1.00 0.00 O ATOM 452 CB LYS A 28 3.339 5.844 3.828 1.00 0.00 C ATOM 453 CG LYS A 28 4.261 7.042 3.671 1.00 0.00 C ATOM 454 CD LYS A 28 5.138 7.243 4.896 1.00 0.00 C ATOM 455 CE LYS A 28 6.012 8.477 4.751 1.00 0.00 C ATOM 456 NZ LYS A 28 6.874 8.697 5.939 1.00 0.00 N ATOM 0 H LYS A 28 1.255 7.264 3.263 1.00 0.00 H new ATOM 0 HA LYS A 28 3.023 5.461 1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 28 2.738 5.972 4.728 1.00 0.00 H new ATOM 0 HB3 LYS A 28 3.941 4.947 3.972 1.00 0.00 H new ATOM 0 HG2 LYS A 28 4.890 6.904 2.792 1.00 0.00 H new ATOM 0 HG3 LYS A 28 3.666 7.939 3.499 1.00 0.00 H new ATOM 0 HD2 LYS A 28 4.512 7.340 5.783 1.00 0.00 H new ATOM 0 HD3 LYS A 28 5.766 6.365 5.044 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.638 8.375 3.864 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.380 9.351 4.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.452 9.549 5.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 6.278 8.821 6.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 7.497 7.875 6.073 1.00 0.00 H new ATOM 470 N VAL A 29 1.441 3.560 1.857 1.00 0.00 N ATOM 471 CA VAL A 29 0.546 2.424 1.904 1.00 0.00 C ATOM 472 C VAL A 29 1.317 1.111 1.978 1.00 0.00 C ATOM 473 O VAL A 29 2.250 0.874 1.205 1.00 0.00 O ATOM 474 CB VAL A 29 -0.407 2.402 0.688 1.00 0.00 C ATOM 475 CG1 VAL A 29 -1.452 3.502 0.807 1.00 0.00 C ATOM 476 CG2 VAL A 29 0.366 2.540 -0.619 1.00 0.00 C ATOM 0 H VAL A 29 1.994 3.627 1.003 1.00 0.00 H new ATOM 0 HA VAL A 29 -0.050 2.530 2.810 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.916 1.438 0.679 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.114 3.470 -0.059 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.035 3.353 1.716 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -0.956 4.472 0.849 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.330 2.521 -1.457 1.00 0.00 H new ATOM 0 HG22 VAL A 29 0.911 3.484 -0.621 1.00 0.00 H new ATOM 0 HG23 VAL A 29 1.070 1.714 -0.714 1.00 0.00 H new ATOM 486 N ALA A 30 0.931 0.269 2.925 1.00 0.00 N ATOM 487 CA ALA A 30 1.515 -1.052 3.058 1.00 0.00 C ATOM 488 C ALA A 30 0.686 -2.061 2.284 1.00 0.00 C ATOM 489 O ALA A 30 -0.429 -2.403 2.684 1.00 0.00 O ATOM 490 CB ALA A 30 1.610 -1.451 4.524 1.00 0.00 C ATOM 0 H ALA A 30 0.211 0.482 3.615 1.00 0.00 H new ATOM 0 HA ALA A 30 2.524 -1.034 2.646 1.00 0.00 H new ATOM 0 HB1 ALA A 30 2.051 -2.445 4.603 1.00 0.00 H new ATOM 0 HB2 ALA A 30 2.235 -0.734 5.057 1.00 0.00 H new ATOM 0 HB3 ALA A 30 0.613 -1.460 4.964 1.00 0.00 H new ATOM 496 N CYS A 31 1.227 -2.529 1.172 1.00 0.00 N ATOM 497 CA CYS A 31 0.509 -3.455 0.320 1.00 0.00 C ATOM 498 C CYS A 31 0.950 -4.873 0.613 1.00 0.00 C ATOM 499 O CYS A 31 2.135 -5.139 0.800 1.00 0.00 O ATOM 500 CB CYS A 31 0.733 -3.122 -1.155 1.00 0.00 C ATOM 501 SG CYS A 31 -0.230 -4.136 -2.305 1.00 0.00 S ATOM 0 H CYS A 31 2.159 -2.282 0.840 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.557 -3.364 0.529 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.486 -2.073 -1.320 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.792 -3.240 -1.385 1.00 0.00 H new ATOM 0 HG CYS A 31 0.577 -4.796 -3.082 1.00 0.00 H new ATOM 507 N ASP A 32 -0.009 -5.777 0.652 1.00 0.00 N ATOM 508 CA ASP A 32 0.262 -7.168 0.994 1.00 0.00 C ATOM 509 C ASP A 32 -0.240 -8.086 -0.118 1.00 0.00 C ATOM 510 O ASP A 32 -0.364 -9.299 0.048 1.00 0.00 O ATOM 511 CB ASP A 32 -0.399 -7.507 2.336 1.00 0.00 C ATOM 512 CG ASP A 32 0.011 -8.863 2.884 1.00 0.00 C ATOM 513 OD1 ASP A 32 1.223 -9.129 2.983 1.00 0.00 O ATOM 514 OD2 ASP A 32 -0.889 -9.654 3.247 1.00 0.00 O ATOM 0 H ASP A 32 -0.989 -5.576 0.451 1.00 0.00 H new ATOM 0 HA ASP A 32 1.337 -7.318 1.094 1.00 0.00 H new ATOM 0 HB2 ASP A 32 -0.143 -6.737 3.064 1.00 0.00 H new ATOM 0 HB3 ASP A 32 -1.482 -7.484 2.215 1.00 0.00 H new ATOM 519 N GLY A 33 -0.522 -7.487 -1.265 1.00 0.00 N ATOM 520 CA GLY A 33 -0.952 -8.251 -2.414 1.00 0.00 C ATOM 521 C GLY A 33 -2.443 -8.508 -2.416 1.00 0.00 C ATOM 522 O GLY A 33 -3.237 -7.586 -2.588 1.00 0.00 O ATOM 0 H GLY A 33 -0.460 -6.481 -1.419 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -0.678 -7.717 -3.324 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -0.423 -9.204 -2.431 1.00 0.00 H new ATOM 526 N GLY A 34 -2.819 -9.754 -2.207 1.00 0.00 N ATOM 527 CA GLY A 34 -4.212 -10.124 -2.267 1.00 0.00 C ATOM 528 C GLY A 34 -4.534 -11.257 -1.323 1.00 0.00 C ATOM 529 O GLY A 34 -3.632 -11.978 -0.891 1.00 0.00 O ATOM 0 H GLY A 34 -2.181 -10.521 -1.995 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.828 -9.259 -2.020 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -4.466 -10.417 -3.286 1.00 0.00 H new ATOM 533 N GLU A 35 -5.813 -11.402 -1.002 1.00 0.00 N ATOM 534 CA GLU A 35 -6.283 -12.451 -0.101 1.00 0.00 C ATOM 535 C GLU A 35 -5.809 -13.824 -0.571 1.00 0.00 C ATOM 536 O GLU A 35 -5.802 -14.123 -1.772 1.00 0.00 O ATOM 537 CB GLU A 35 -7.817 -12.451 0.001 1.00 0.00 C ATOM 538 CG GLU A 35 -8.438 -11.114 0.397 1.00 0.00 C ATOM 539 CD GLU A 35 -8.480 -10.107 -0.742 1.00 0.00 C ATOM 540 OE1 GLU A 35 -9.472 -10.094 -1.500 1.00 0.00 O ATOM 541 OE2 GLU A 35 -7.519 -9.322 -0.885 1.00 0.00 O ATOM 0 H GLU A 35 -6.554 -10.798 -1.357 1.00 0.00 H new ATOM 0 HA GLU A 35 -5.864 -12.243 0.883 1.00 0.00 H new ATOM 0 HB2 GLU A 35 -8.230 -12.755 -0.961 1.00 0.00 H new ATOM 0 HB3 GLU A 35 -8.118 -13.204 0.730 1.00 0.00 H new ATOM 0 HG2 GLU A 35 -9.452 -11.286 0.758 1.00 0.00 H new ATOM 0 HG3 GLU A 35 -7.872 -10.690 1.226 1.00 0.00 H new ATOM 548 N GLY A 36 -5.423 -14.654 0.380 1.00 0.00 N ATOM 549 CA GLY A 36 -4.893 -15.963 0.059 1.00 0.00 C ATOM 550 C GLY A 36 -3.424 -15.896 -0.303 1.00 0.00 C ATOM 551 O GLY A 36 -2.628 -15.311 0.431 1.00 0.00 O ATOM 0 H GLY A 36 -5.467 -14.445 1.377 1.00 0.00 H new ATOM 0 HA2 GLY A 36 -5.028 -16.630 0.910 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -5.454 -16.390 -0.772 1.00 0.00 H new ATOM 555 N ALA A 37 -3.064 -16.483 -1.431 1.00 0.00 N ATOM 556 CA ALA A 37 -1.681 -16.476 -1.892 1.00 0.00 C ATOM 557 C ALA A 37 -1.596 -15.832 -3.268 1.00 0.00 C ATOM 558 O ALA A 37 -0.690 -16.115 -4.053 1.00 0.00 O ATOM 559 CB ALA A 37 -1.142 -17.898 -1.932 1.00 0.00 C ATOM 0 H ALA A 37 -3.711 -16.973 -2.049 1.00 0.00 H new ATOM 0 HA ALA A 37 -1.074 -15.894 -1.199 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -0.108 -17.886 -2.277 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.186 -18.332 -0.933 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.745 -18.497 -2.614 1.00 0.00 H new ATOM 565 N LEU A 38 -2.543 -14.943 -3.539 1.00 0.00 N ATOM 566 CA LEU A 38 -2.662 -14.312 -4.850 1.00 0.00 C ATOM 567 C LEU A 38 -2.007 -12.933 -4.858 1.00 0.00 C ATOM 568 O LEU A 38 -2.403 -12.049 -5.621 1.00 0.00 O ATOM 569 CB LEU A 38 -4.140 -14.177 -5.231 1.00 0.00 C ATOM 570 CG LEU A 38 -4.926 -15.491 -5.275 1.00 0.00 C ATOM 571 CD1 LEU A 38 -6.367 -15.242 -5.695 1.00 0.00 C ATOM 572 CD2 LEU A 38 -4.261 -16.486 -6.215 1.00 0.00 C ATOM 0 H LEU A 38 -3.245 -14.640 -2.864 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.150 -14.943 -5.577 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -4.622 -13.508 -4.519 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -4.204 -13.701 -6.210 1.00 0.00 H new ATOM 0 HG LEU A 38 -4.929 -15.917 -4.272 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -6.907 -16.188 -5.720 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -6.843 -14.571 -4.981 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -6.384 -14.788 -6.686 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -4.836 -17.412 -6.231 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -4.221 -16.066 -7.220 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -3.249 -16.693 -5.868 1.00 0.00 H new ATOM 584 N GLY A 39 -1.001 -12.754 -4.019 1.00 0.00 N ATOM 585 CA GLY A 39 -0.365 -11.463 -3.910 1.00 0.00 C ATOM 586 C GLY A 39 1.124 -11.561 -3.678 1.00 0.00 C ATOM 587 O GLY A 39 1.665 -12.654 -3.524 1.00 0.00 O ATOM 0 H GLY A 39 -0.615 -13.478 -3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -0.549 -10.894 -4.821 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -0.820 -10.907 -3.090 1.00 0.00 H new ATOM 591 N HIS A 40 1.775 -10.408 -3.661 1.00 0.00 N ATOM 592 CA HIS A 40 3.211 -10.320 -3.434 1.00 0.00 C ATOM 593 C HIS A 40 3.495 -10.173 -1.937 1.00 0.00 C ATOM 594 O HIS A 40 2.579 -9.907 -1.160 1.00 0.00 O ATOM 595 CB HIS A 40 3.784 -9.116 -4.203 1.00 0.00 C ATOM 596 CG HIS A 40 3.151 -7.803 -3.833 1.00 0.00 C ATOM 597 ND1 HIS A 40 3.369 -7.159 -2.637 1.00 0.00 N ATOM 598 CD2 HIS A 40 2.267 -7.031 -4.515 1.00 0.00 C ATOM 599 CE1 HIS A 40 2.637 -6.046 -2.624 1.00 0.00 C ATOM 600 NE2 HIS A 40 1.945 -5.917 -3.742 1.00 0.00 N ATOM 0 H HIS A 40 1.323 -9.505 -3.804 1.00 0.00 H new ATOM 0 HA HIS A 40 3.688 -11.232 -3.793 1.00 0.00 H new ATOM 0 HB2 HIS A 40 4.857 -9.056 -4.019 1.00 0.00 H new ATOM 0 HB3 HIS A 40 3.653 -9.284 -5.272 1.00 0.00 H new ATOM 0 HD1 HIS A 40 3.985 -7.479 -1.889 1.00 0.00 H new ATOM 0 HD2 HIS A 40 1.876 -7.246 -5.499 1.00 0.00 H new ATOM 0 HE1 HIS A 40 2.612 -5.341 -1.806 1.00 0.00 H new ATOM 608 N PRO A 41 4.757 -10.351 -1.511 1.00 0.00 N ATOM 609 CA PRO A 41 5.152 -10.115 -0.118 1.00 0.00 C ATOM 610 C PRO A 41 4.872 -8.678 0.318 1.00 0.00 C ATOM 611 O PRO A 41 4.922 -7.754 -0.501 1.00 0.00 O ATOM 612 CB PRO A 41 6.659 -10.386 -0.115 1.00 0.00 C ATOM 613 CG PRO A 41 6.895 -11.250 -1.307 1.00 0.00 C ATOM 614 CD PRO A 41 5.889 -10.813 -2.331 1.00 0.00 C ATOM 0 HA PRO A 41 4.596 -10.746 0.575 1.00 0.00 H new ATOM 0 HB2 PRO A 41 7.227 -9.458 -0.181 1.00 0.00 H new ATOM 0 HB3 PRO A 41 6.969 -10.886 0.803 1.00 0.00 H new ATOM 0 HG2 PRO A 41 7.912 -11.131 -1.681 1.00 0.00 H new ATOM 0 HG3 PRO A 41 6.768 -12.304 -1.058 1.00 0.00 H new ATOM 0 HD2 PRO A 41 6.279 -10.017 -2.965 1.00 0.00 H new ATOM 0 HD3 PRO A 41 5.602 -11.633 -2.989 1.00 0.00 H new ATOM 622 N ARG A 42 4.582 -8.505 1.602 1.00 0.00 N ATOM 623 CA ARG A 42 4.220 -7.204 2.163 1.00 0.00 C ATOM 624 C ARG A 42 5.258 -6.133 1.813 1.00 0.00 C ATOM 625 O ARG A 42 6.460 -6.327 2.005 1.00 0.00 O ATOM 626 CB ARG A 42 4.078 -7.326 3.680 1.00 0.00 C ATOM 627 CG ARG A 42 3.351 -6.162 4.329 1.00 0.00 C ATOM 628 CD ARG A 42 3.288 -6.324 5.839 1.00 0.00 C ATOM 629 NE ARG A 42 2.804 -7.647 6.239 1.00 0.00 N ATOM 630 CZ ARG A 42 1.661 -7.871 6.880 1.00 0.00 C ATOM 631 NH1 ARG A 42 0.850 -6.865 7.184 1.00 0.00 N ATOM 632 NH2 ARG A 42 1.330 -9.108 7.216 1.00 0.00 N ATOM 0 H ARG A 42 4.590 -9.262 2.286 1.00 0.00 H new ATOM 0 HA ARG A 42 3.269 -6.895 1.728 1.00 0.00 H new ATOM 0 HB2 ARG A 42 3.545 -8.248 3.911 1.00 0.00 H new ATOM 0 HB3 ARG A 42 5.071 -7.412 4.122 1.00 0.00 H new ATOM 0 HG2 ARG A 42 3.859 -5.230 4.082 1.00 0.00 H new ATOM 0 HG3 ARG A 42 2.341 -6.091 3.926 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.280 -6.160 6.261 1.00 0.00 H new ATOM 0 HD3 ARG A 42 2.633 -5.559 6.257 1.00 0.00 H new ATOM 0 HE ARG A 42 3.385 -8.454 6.010 1.00 0.00 H new ATOM 0 HH11 ARG A 42 1.102 -5.911 6.926 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -0.025 -7.046 7.676 1.00 0.00 H new ATOM 0 HH21 ARG A 42 1.951 -9.883 6.983 1.00 0.00 H new ATOM 0 HH22 ARG A 42 0.454 -9.286 7.708 1.00 0.00 H new ATOM 646 N VAL A 43 4.790 -5.009 1.281 1.00 0.00 N ATOM 647 CA VAL A 43 5.677 -3.925 0.893 1.00 0.00 C ATOM 648 C VAL A 43 5.146 -2.588 1.373 1.00 0.00 C ATOM 649 O VAL A 43 3.976 -2.455 1.730 1.00 0.00 O ATOM 650 CB VAL A 43 5.876 -3.880 -0.638 1.00 0.00 C ATOM 651 CG1 VAL A 43 4.595 -3.485 -1.355 1.00 0.00 C ATOM 652 CG2 VAL A 43 7.023 -2.965 -1.036 1.00 0.00 C ATOM 0 H VAL A 43 3.801 -4.827 1.110 1.00 0.00 H new ATOM 0 HA VAL A 43 6.641 -4.116 1.365 1.00 0.00 H new ATOM 0 HB VAL A 43 6.139 -4.890 -0.951 1.00 0.00 H new ATOM 0 HG11 VAL A 43 4.772 -3.463 -2.430 1.00 0.00 H new ATOM 0 HG12 VAL A 43 3.814 -4.211 -1.130 1.00 0.00 H new ATOM 0 HG13 VAL A 43 4.280 -2.497 -1.019 1.00 0.00 H new ATOM 0 HG21 VAL A 43 7.127 -2.963 -2.121 1.00 0.00 H new ATOM 0 HG22 VAL A 43 6.817 -1.952 -0.690 1.00 0.00 H new ATOM 0 HG23 VAL A 43 7.948 -3.323 -0.583 1.00 0.00 H new ATOM 662 N TRP A 44 6.022 -1.615 1.362 1.00 0.00 N ATOM 663 CA TRP A 44 5.700 -0.272 1.773 1.00 0.00 C ATOM 664 C TRP A 44 5.889 0.682 0.604 1.00 0.00 C ATOM 665 O TRP A 44 7.001 0.837 0.095 1.00 0.00 O ATOM 666 CB TRP A 44 6.595 0.127 2.939 1.00 0.00 C ATOM 667 CG TRP A 44 6.278 -0.603 4.213 1.00 0.00 C ATOM 668 CD1 TRP A 44 6.819 -1.781 4.648 1.00 0.00 C ATOM 669 CD2 TRP A 44 5.341 -0.198 5.213 1.00 0.00 C ATOM 670 NE1 TRP A 44 6.271 -2.131 5.858 1.00 0.00 N ATOM 671 CE2 TRP A 44 5.364 -1.174 6.228 1.00 0.00 C ATOM 672 CE3 TRP A 44 4.488 0.894 5.348 1.00 0.00 C ATOM 673 CZ2 TRP A 44 4.564 -1.085 7.365 1.00 0.00 C ATOM 674 CZ3 TRP A 44 3.692 0.983 6.474 1.00 0.00 C ATOM 675 CH2 TRP A 44 3.736 0.000 7.472 1.00 0.00 C ATOM 0 H TRP A 44 6.990 -1.735 1.064 1.00 0.00 H new ATOM 0 HA TRP A 44 4.659 -0.224 2.094 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.634 -0.061 2.670 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.499 1.199 3.110 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.567 -2.352 4.118 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.502 -2.968 6.394 1.00 0.00 H new ATOM 0 HE3 TRP A 44 4.449 1.658 4.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 4.596 -1.843 8.133 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 3.025 1.824 6.587 1.00 0.00 H new ATOM 0 HH2 TRP A 44 3.104 0.100 8.342 1.00 0.00 H new ATOM 686 N LEU A 45 4.805 1.296 0.159 1.00 0.00 N ATOM 687 CA LEU A 45 4.861 2.213 -0.958 1.00 0.00 C ATOM 688 C LEU A 45 4.685 3.643 -0.473 1.00 0.00 C ATOM 689 O LEU A 45 4.172 3.875 0.621 1.00 0.00 O ATOM 690 CB LEU A 45 3.766 1.885 -1.970 1.00 0.00 C ATOM 691 CG LEU A 45 3.811 0.477 -2.570 1.00 0.00 C ATOM 692 CD1 LEU A 45 2.551 0.201 -3.377 1.00 0.00 C ATOM 693 CD2 LEU A 45 5.041 0.307 -3.448 1.00 0.00 C ATOM 0 H LEU A 45 3.875 1.173 0.558 1.00 0.00 H new ATOM 0 HA LEU A 45 5.835 2.110 -1.437 1.00 0.00 H new ATOM 0 HB2 LEU A 45 2.799 2.023 -1.487 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.822 2.608 -2.784 1.00 0.00 H new ATOM 0 HG LEU A 45 3.867 -0.240 -1.751 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.600 -0.804 -3.796 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.679 0.281 -2.728 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.470 0.928 -4.185 1.00 0.00 H new ATOM 0 HD21 LEU A 45 5.054 -0.700 -3.865 1.00 0.00 H new ATOM 0 HD22 LEU A 45 5.013 1.035 -4.259 1.00 0.00 H new ATOM 0 HD23 LEU A 45 5.939 0.464 -2.851 1.00 0.00 H new ATOM 705 N SER A 46 5.099 4.590 -1.293 1.00 0.00 N ATOM 706 CA SER A 46 4.936 5.998 -0.982 1.00 0.00 C ATOM 707 C SER A 46 4.441 6.722 -2.224 1.00 0.00 C ATOM 708 O SER A 46 5.147 6.804 -3.229 1.00 0.00 O ATOM 709 CB SER A 46 6.257 6.601 -0.484 1.00 0.00 C ATOM 710 OG SER A 46 6.054 7.890 0.074 1.00 0.00 O ATOM 0 H SER A 46 5.555 4.408 -2.187 1.00 0.00 H new ATOM 0 HA SER A 46 4.204 6.113 -0.183 1.00 0.00 H new ATOM 0 HB2 SER A 46 6.701 5.944 0.264 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.964 6.667 -1.311 1.00 0.00 H new ATOM 0 HG SER A 46 6.911 8.250 0.385 1.00 0.00 H new ATOM 716 N ILE A 47 3.213 7.208 -2.161 1.00 0.00 N ATOM 717 CA ILE A 47 2.585 7.858 -3.299 1.00 0.00 C ATOM 718 C ILE A 47 3.193 9.234 -3.546 1.00 0.00 C ATOM 719 O ILE A 47 3.314 10.041 -2.621 1.00 0.00 O ATOM 720 CB ILE A 47 1.063 7.993 -3.075 1.00 0.00 C ATOM 721 CG1 ILE A 47 0.460 6.616 -2.799 1.00 0.00 C ATOM 722 CG2 ILE A 47 0.395 8.642 -4.278 1.00 0.00 C ATOM 723 CD1 ILE A 47 -1.021 6.644 -2.496 1.00 0.00 C ATOM 0 H ILE A 47 2.627 7.164 -1.327 1.00 0.00 H new ATOM 0 HA ILE A 47 2.762 7.236 -4.177 1.00 0.00 H new ATOM 0 HB ILE A 47 0.889 8.635 -2.212 1.00 0.00 H new ATOM 0 HG12 ILE A 47 0.632 5.975 -3.664 1.00 0.00 H new ATOM 0 HG13 ILE A 47 0.984 6.163 -1.958 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -0.677 8.727 -4.097 1.00 0.00 H new ATOM 0 HG22 ILE A 47 0.816 9.635 -4.436 1.00 0.00 H new ATOM 0 HG23 ILE A 47 0.566 8.030 -5.164 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -1.374 5.629 -2.312 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -1.200 7.257 -1.612 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -1.558 7.066 -3.345 1.00 0.00 H new ATOM 735 N PRO A 48 3.608 9.501 -4.800 1.00 0.00 N ATOM 736 CA PRO A 48 4.129 10.808 -5.206 1.00 0.00 C ATOM 737 C PRO A 48 3.195 11.939 -4.784 1.00 0.00 C ATOM 738 O PRO A 48 2.012 11.958 -5.136 1.00 0.00 O ATOM 739 CB PRO A 48 4.209 10.699 -6.728 1.00 0.00 C ATOM 740 CG PRO A 48 4.385 9.245 -6.990 1.00 0.00 C ATOM 741 CD PRO A 48 3.612 8.535 -5.914 1.00 0.00 C ATOM 0 HA PRO A 48 5.088 11.041 -4.743 1.00 0.00 H new ATOM 0 HB2 PRO A 48 3.304 11.081 -7.201 1.00 0.00 H new ATOM 0 HB3 PRO A 48 5.044 11.277 -7.124 1.00 0.00 H new ATOM 0 HG2 PRO A 48 4.012 8.979 -7.979 1.00 0.00 H new ATOM 0 HG3 PRO A 48 5.439 8.968 -6.961 1.00 0.00 H new ATOM 0 HD2 PRO A 48 2.600 8.293 -6.239 1.00 0.00 H new ATOM 0 HD3 PRO A 48 4.088 7.597 -5.630 1.00 0.00 H new ATOM 749 N HIS A 49 3.739 12.883 -4.037 1.00 0.00 N ATOM 750 CA HIS A 49 2.931 13.891 -3.361 1.00 0.00 C ATOM 751 C HIS A 49 2.508 15.014 -4.301 1.00 0.00 C ATOM 752 O HIS A 49 1.619 15.801 -3.977 1.00 0.00 O ATOM 753 CB HIS A 49 3.697 14.465 -2.168 1.00 0.00 C ATOM 754 CG HIS A 49 3.888 13.490 -1.050 1.00 0.00 C ATOM 755 ND1 HIS A 49 3.201 13.570 0.139 1.00 0.00 N ATOM 756 CD2 HIS A 49 4.697 12.408 -0.940 1.00 0.00 C ATOM 757 CE1 HIS A 49 3.574 12.585 0.931 1.00 0.00 C ATOM 758 NE2 HIS A 49 4.482 11.863 0.301 1.00 0.00 N ATOM 0 H HIS A 49 4.743 12.975 -3.881 1.00 0.00 H new ATOM 0 HA HIS A 49 2.023 13.400 -3.010 1.00 0.00 H new ATOM 0 HB2 HIS A 49 4.673 14.811 -2.507 1.00 0.00 H new ATOM 0 HB3 HIS A 49 3.163 15.337 -1.790 1.00 0.00 H new ATOM 0 HD2 HIS A 49 5.383 12.043 -1.690 1.00 0.00 H new ATOM 0 HE1 HIS A 49 3.200 12.400 1.927 1.00 0.00 H new ATOM 0 HE2 HIS A 49 4.947 11.036 0.675 1.00 0.00 H new ATOM 767 N GLU A 50 3.134 15.090 -5.466 1.00 0.00 N ATOM 768 CA GLU A 50 2.817 16.146 -6.420 1.00 0.00 C ATOM 769 C GLU A 50 1.962 15.607 -7.562 1.00 0.00 C ATOM 770 O GLU A 50 1.500 16.366 -8.417 1.00 0.00 O ATOM 771 CB GLU A 50 4.091 16.813 -6.968 1.00 0.00 C ATOM 772 CG GLU A 50 4.999 15.897 -7.773 1.00 0.00 C ATOM 773 CD GLU A 50 5.613 14.806 -6.929 1.00 0.00 C ATOM 774 OE1 GLU A 50 6.604 15.078 -6.222 1.00 0.00 O ATOM 775 OE2 GLU A 50 5.094 13.676 -6.945 1.00 0.00 O ATOM 0 H GLU A 50 3.858 14.440 -5.773 1.00 0.00 H new ATOM 0 HA GLU A 50 2.245 16.906 -5.888 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.801 17.656 -7.596 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.659 17.219 -6.131 1.00 0.00 H new ATOM 0 HG2 GLU A 50 4.428 15.446 -8.585 1.00 0.00 H new ATOM 0 HG3 GLU A 50 5.792 16.488 -8.231 1.00 0.00 H new ATOM 782 N THR A 51 1.750 14.300 -7.578 1.00 0.00 N ATOM 783 CA THR A 51 0.889 13.696 -8.579 1.00 0.00 C ATOM 784 C THR A 51 -0.490 13.415 -7.989 1.00 0.00 C ATOM 785 O THR A 51 -1.505 13.887 -8.503 1.00 0.00 O ATOM 786 CB THR A 51 1.494 12.389 -9.137 1.00 0.00 C ATOM 787 OG1 THR A 51 1.634 11.421 -8.090 1.00 0.00 O ATOM 788 CG2 THR A 51 2.853 12.649 -9.769 1.00 0.00 C ATOM 0 H THR A 51 2.159 13.643 -6.914 1.00 0.00 H new ATOM 0 HA THR A 51 0.796 14.404 -9.403 1.00 0.00 H new ATOM 0 HB THR A 51 0.818 12.004 -9.900 1.00 0.00 H new ATOM 0 HG1 THR A 51 1.366 10.539 -8.422 1.00 0.00 H new ATOM 0 HG21 THR A 51 3.260 11.714 -10.155 1.00 0.00 H new ATOM 0 HG22 THR A 51 2.744 13.362 -10.586 1.00 0.00 H new ATOM 0 HG23 THR A 51 3.531 13.057 -9.019 1.00 0.00 H new ATOM 796 N GLY A 52 -0.513 12.665 -6.893 1.00 0.00 N ATOM 797 CA GLY A 52 -1.761 12.317 -6.252 1.00 0.00 C ATOM 798 C GLY A 52 -2.207 10.913 -6.599 1.00 0.00 C ATOM 799 O GLY A 52 -3.296 10.489 -6.214 1.00 0.00 O ATOM 0 H GLY A 52 0.319 12.291 -6.436 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -1.650 12.405 -5.171 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -2.532 13.026 -6.552 1.00 0.00 H new ATOM 803 N PHE A 53 -1.358 10.189 -7.321 1.00 0.00 N ATOM 804 CA PHE A 53 -1.680 8.831 -7.743 1.00 0.00 C ATOM 805 C PHE A 53 -0.408 8.015 -7.951 1.00 0.00 C ATOM 806 O PHE A 53 0.663 8.570 -8.196 1.00 0.00 O ATOM 807 CB PHE A 53 -2.516 8.844 -9.032 1.00 0.00 C ATOM 808 CG PHE A 53 -1.853 9.533 -10.196 1.00 0.00 C ATOM 809 CD1 PHE A 53 -1.974 10.904 -10.368 1.00 0.00 C ATOM 810 CD2 PHE A 53 -1.111 8.811 -11.119 1.00 0.00 C ATOM 811 CE1 PHE A 53 -1.368 11.539 -11.433 1.00 0.00 C ATOM 812 CE2 PHE A 53 -0.503 9.443 -12.186 1.00 0.00 C ATOM 813 CZ PHE A 53 -0.632 10.808 -12.343 1.00 0.00 C ATOM 0 H PHE A 53 -0.443 10.520 -7.626 1.00 0.00 H new ATOM 0 HA PHE A 53 -2.268 8.364 -6.953 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -2.742 7.816 -9.315 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -3.468 9.335 -8.829 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -2.549 11.482 -9.660 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -1.007 7.742 -11.002 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -1.470 12.607 -11.554 1.00 0.00 H new ATOM 0 HE2 PHE A 53 0.073 8.869 -12.897 1.00 0.00 H new ATOM 0 HZ PHE A 53 -0.157 11.304 -13.177 1.00 0.00 H new ATOM 823 N VAL A 54 -0.531 6.700 -7.855 1.00 0.00 N ATOM 824 CA VAL A 54 0.606 5.806 -8.048 1.00 0.00 C ATOM 825 C VAL A 54 0.140 4.470 -8.625 1.00 0.00 C ATOM 826 O VAL A 54 -0.973 4.018 -8.347 1.00 0.00 O ATOM 827 CB VAL A 54 1.370 5.569 -6.720 1.00 0.00 C ATOM 828 CG1 VAL A 54 0.521 4.772 -5.736 1.00 0.00 C ATOM 829 CG2 VAL A 54 2.707 4.878 -6.973 1.00 0.00 C ATOM 0 H VAL A 54 -1.409 6.225 -7.644 1.00 0.00 H new ATOM 0 HA VAL A 54 1.287 6.284 -8.752 1.00 0.00 H new ATOM 0 HB VAL A 54 1.575 6.542 -6.274 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.080 4.620 -4.813 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -0.395 5.321 -5.519 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.270 3.805 -6.172 1.00 0.00 H new ATOM 0 HG21 VAL A 54 3.222 4.724 -6.025 1.00 0.00 H new ATOM 0 HG22 VAL A 54 2.534 3.915 -7.453 1.00 0.00 H new ATOM 0 HG23 VAL A 54 3.322 5.501 -7.623 1.00 0.00 H new ATOM 839 N GLU A 55 0.976 3.861 -9.450 1.00 0.00 N ATOM 840 CA GLU A 55 0.677 2.555 -10.017 1.00 0.00 C ATOM 841 C GLU A 55 1.547 1.494 -9.361 1.00 0.00 C ATOM 842 O GLU A 55 2.755 1.680 -9.215 1.00 0.00 O ATOM 843 CB GLU A 55 0.922 2.563 -11.528 1.00 0.00 C ATOM 844 CG GLU A 55 0.532 1.267 -12.224 1.00 0.00 C ATOM 845 CD GLU A 55 0.985 1.234 -13.669 1.00 0.00 C ATOM 846 OE1 GLU A 55 0.463 2.027 -14.479 1.00 0.00 O ATOM 847 OE2 GLU A 55 1.869 0.419 -13.999 1.00 0.00 O ATOM 0 H GLU A 55 1.871 4.252 -9.743 1.00 0.00 H new ATOM 0 HA GLU A 55 -0.372 2.325 -9.831 1.00 0.00 H new ATOM 0 HB2 GLU A 55 0.361 3.385 -11.972 1.00 0.00 H new ATOM 0 HB3 GLU A 55 1.978 2.760 -11.714 1.00 0.00 H new ATOM 0 HG2 GLU A 55 0.969 0.424 -11.689 1.00 0.00 H new ATOM 0 HG3 GLU A 55 -0.550 1.145 -12.182 1.00 0.00 H new ATOM 854 N CYS A 56 0.941 0.389 -8.954 1.00 0.00 N ATOM 855 CA CYS A 56 1.707 -0.714 -8.407 1.00 0.00 C ATOM 856 C CYS A 56 2.220 -1.588 -9.539 1.00 0.00 C ATOM 857 O CYS A 56 1.483 -2.413 -10.080 1.00 0.00 O ATOM 858 CB CYS A 56 0.878 -1.557 -7.438 1.00 0.00 C ATOM 859 SG CYS A 56 1.835 -2.822 -6.574 1.00 0.00 S ATOM 0 H CYS A 56 -0.067 0.235 -8.992 1.00 0.00 H new ATOM 0 HA CYS A 56 2.545 -0.296 -7.849 1.00 0.00 H new ATOM 0 HB2 CYS A 56 0.415 -0.899 -6.703 1.00 0.00 H new ATOM 0 HB3 CYS A 56 0.070 -2.038 -7.989 1.00 0.00 H new ATOM 0 HG CYS A 56 1.054 -3.486 -5.774 1.00 0.00 H new ATOM 865 N GLY A 57 3.481 -1.397 -9.896 1.00 0.00 N ATOM 866 CA GLY A 57 4.070 -2.161 -10.978 1.00 0.00 C ATOM 867 C GLY A 57 4.285 -3.612 -10.603 1.00 0.00 C ATOM 868 O GLY A 57 4.467 -4.465 -11.470 1.00 0.00 O ATOM 0 H GLY A 57 4.109 -0.725 -9.455 1.00 0.00 H new ATOM 0 HA2 GLY A 57 3.423 -2.106 -11.854 1.00 0.00 H new ATOM 0 HA3 GLY A 57 5.024 -1.715 -11.258 1.00 0.00 H new ATOM 872 N TYR A 58 4.265 -3.893 -9.305 1.00 0.00 N ATOM 873 CA TYR A 58 4.495 -5.234 -8.813 1.00 0.00 C ATOM 874 C TYR A 58 3.193 -6.020 -8.705 1.00 0.00 C ATOM 875 O TYR A 58 3.193 -7.249 -8.774 1.00 0.00 O ATOM 876 CB TYR A 58 5.212 -5.174 -7.468 1.00 0.00 C ATOM 877 CG TYR A 58 6.644 -4.704 -7.585 1.00 0.00 C ATOM 878 CD1 TYR A 58 7.641 -5.569 -8.015 1.00 0.00 C ATOM 879 CD2 TYR A 58 6.997 -3.394 -7.286 1.00 0.00 C ATOM 880 CE1 TYR A 58 8.950 -5.144 -8.141 1.00 0.00 C ATOM 881 CE2 TYR A 58 8.304 -2.960 -7.412 1.00 0.00 C ATOM 882 CZ TYR A 58 9.275 -3.838 -7.841 1.00 0.00 C ATOM 883 OH TYR A 58 10.580 -3.410 -7.972 1.00 0.00 O ATOM 0 H TYR A 58 4.090 -3.201 -8.576 1.00 0.00 H new ATOM 0 HA TYR A 58 5.128 -5.760 -9.528 1.00 0.00 H new ATOM 0 HB2 TYR A 58 4.668 -4.504 -6.802 1.00 0.00 H new ATOM 0 HB3 TYR A 58 5.196 -6.162 -7.009 1.00 0.00 H new ATOM 0 HD1 TYR A 58 7.389 -6.591 -8.255 1.00 0.00 H new ATOM 0 HD2 TYR A 58 6.238 -2.703 -6.950 1.00 0.00 H new ATOM 0 HE1 TYR A 58 9.714 -5.831 -8.473 1.00 0.00 H new ATOM 0 HE2 TYR A 58 8.562 -1.938 -7.175 1.00 0.00 H new ATOM 0 HH TYR A 58 10.641 -2.464 -7.723 1.00 0.00 H new ATOM 893 N CYS A 59 2.081 -5.316 -8.528 1.00 0.00 N ATOM 894 CA CYS A 59 0.779 -5.963 -8.544 1.00 0.00 C ATOM 895 C CYS A 59 0.046 -5.620 -9.838 1.00 0.00 C ATOM 896 O CYS A 59 0.145 -6.356 -10.825 1.00 0.00 O ATOM 897 CB CYS A 59 -0.050 -5.554 -7.319 1.00 0.00 C ATOM 898 SG CYS A 59 -1.683 -6.321 -7.234 1.00 0.00 S ATOM 0 H CYS A 59 2.056 -4.308 -8.373 1.00 0.00 H new ATOM 0 HA CYS A 59 0.923 -7.043 -8.499 1.00 0.00 H new ATOM 0 HB2 CYS A 59 0.506 -5.810 -6.417 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -0.170 -4.471 -7.322 1.00 0.00 H new ATOM 0 HG CYS A 59 -2.299 -5.913 -6.165 1.00 0.00 H new ATOM 904 N ASP A 60 -0.636 -4.478 -9.830 1.00 0.00 N ATOM 905 CA ASP A 60 -1.409 -3.998 -10.976 1.00 0.00 C ATOM 906 C ASP A 60 -2.233 -2.782 -10.578 1.00 0.00 C ATOM 907 O ASP A 60 -2.348 -1.821 -11.336 1.00 0.00 O ATOM 908 CB ASP A 60 -2.356 -5.081 -11.507 1.00 0.00 C ATOM 909 CG ASP A 60 -3.295 -4.556 -12.577 1.00 0.00 C ATOM 910 OD1 ASP A 60 -2.867 -4.412 -13.744 1.00 0.00 O ATOM 911 OD2 ASP A 60 -4.467 -4.281 -12.262 1.00 0.00 O ATOM 0 H ASP A 60 -0.669 -3.854 -9.024 1.00 0.00 H new ATOM 0 HA ASP A 60 -0.700 -3.734 -11.761 1.00 0.00 H new ATOM 0 HB2 ASP A 60 -1.769 -5.904 -11.915 1.00 0.00 H new ATOM 0 HB3 ASP A 60 -2.941 -5.485 -10.681 1.00 0.00 H new ATOM 916 N ARG A 61 -2.795 -2.843 -9.375 1.00 0.00 N ATOM 917 CA ARG A 61 -3.706 -1.818 -8.883 1.00 0.00 C ATOM 918 C ARG A 61 -3.102 -0.421 -8.953 1.00 0.00 C ATOM 919 O ARG A 61 -1.920 -0.218 -8.646 1.00 0.00 O ATOM 920 CB ARG A 61 -4.089 -2.117 -7.441 1.00 0.00 C ATOM 921 CG ARG A 61 -4.669 -3.499 -7.237 1.00 0.00 C ATOM 922 CD ARG A 61 -4.954 -3.746 -5.771 1.00 0.00 C ATOM 923 NE ARG A 61 -5.403 -5.110 -5.521 1.00 0.00 N ATOM 924 CZ ARG A 61 -5.198 -5.757 -4.380 1.00 0.00 C ATOM 925 NH1 ARG A 61 -4.515 -5.182 -3.399 1.00 0.00 N ATOM 926 NH2 ARG A 61 -5.660 -6.989 -4.230 1.00 0.00 N ATOM 0 H ARG A 61 -2.631 -3.604 -8.715 1.00 0.00 H new ATOM 0 HA ARG A 61 -4.585 -1.837 -9.527 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -3.207 -2.007 -6.810 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -4.815 -1.376 -7.106 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -5.588 -3.602 -7.814 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -3.972 -4.250 -7.609 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -4.054 -3.549 -5.189 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -5.715 -3.046 -5.427 1.00 0.00 H new ATOM 0 HE ARG A 61 -5.904 -5.595 -6.266 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -4.145 -4.239 -3.520 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -4.360 -5.683 -2.524 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -6.172 -7.438 -4.990 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -5.504 -7.489 -3.355 1.00 0.00 H new ATOM 940 N ARG A 62 -3.924 0.531 -9.364 1.00 0.00 N ATOM 941 CA ARG A 62 -3.542 1.929 -9.363 1.00 0.00 C ATOM 942 C ARG A 62 -4.250 2.636 -8.213 1.00 0.00 C ATOM 943 O ARG A 62 -5.463 2.511 -8.053 1.00 0.00 O ATOM 944 CB ARG A 62 -3.911 2.593 -10.692 1.00 0.00 C ATOM 945 CG ARG A 62 -3.254 3.946 -10.889 1.00 0.00 C ATOM 946 CD ARG A 62 -3.693 4.602 -12.189 1.00 0.00 C ATOM 947 NE ARG A 62 -3.592 3.695 -13.334 1.00 0.00 N ATOM 948 CZ ARG A 62 -2.504 3.550 -14.092 1.00 0.00 C ATOM 949 NH1 ARG A 62 -1.380 4.198 -13.801 1.00 0.00 N ATOM 950 NH2 ARG A 62 -2.547 2.744 -15.144 1.00 0.00 N ATOM 0 H ARG A 62 -4.869 0.355 -9.705 1.00 0.00 H new ATOM 0 HA ARG A 62 -2.462 2.004 -9.235 1.00 0.00 H new ATOM 0 HB2 ARG A 62 -3.623 1.934 -11.512 1.00 0.00 H new ATOM 0 HB3 ARG A 62 -4.993 2.711 -10.743 1.00 0.00 H new ATOM 0 HG2 ARG A 62 -3.503 4.597 -10.051 1.00 0.00 H new ATOM 0 HG3 ARG A 62 -2.170 3.828 -10.889 1.00 0.00 H new ATOM 0 HD2 ARG A 62 -4.723 4.945 -12.090 1.00 0.00 H new ATOM 0 HD3 ARG A 62 -3.080 5.484 -12.373 1.00 0.00 H new ATOM 0 HE ARG A 62 -4.411 3.135 -13.569 1.00 0.00 H new ATOM 0 HH11 ARG A 62 -1.342 4.815 -12.990 1.00 0.00 H new ATOM 0 HH12 ARG A 62 -0.555 4.078 -14.389 1.00 0.00 H new ATOM 0 HH21 ARG A 62 -3.406 2.242 -15.367 1.00 0.00 H new ATOM 0 HH22 ARG A 62 -1.721 2.626 -15.730 1.00 0.00 H new ATOM 964 N TYR A 63 -3.492 3.360 -7.409 1.00 0.00 N ATOM 965 CA TYR A 63 -4.039 4.012 -6.231 1.00 0.00 C ATOM 966 C TYR A 63 -4.069 5.521 -6.439 1.00 0.00 C ATOM 967 O TYR A 63 -3.139 6.090 -7.013 1.00 0.00 O ATOM 968 CB TYR A 63 -3.191 3.675 -4.997 1.00 0.00 C ATOM 969 CG TYR A 63 -2.963 2.191 -4.792 1.00 0.00 C ATOM 970 CD1 TYR A 63 -3.903 1.411 -4.140 1.00 0.00 C ATOM 971 CD2 TYR A 63 -1.806 1.573 -5.254 1.00 0.00 C ATOM 972 CE1 TYR A 63 -3.706 0.057 -3.953 1.00 0.00 C ATOM 973 CE2 TYR A 63 -1.599 0.217 -5.069 1.00 0.00 C ATOM 974 CZ TYR A 63 -2.555 -0.537 -4.419 1.00 0.00 C ATOM 975 OH TYR A 63 -2.360 -1.888 -4.233 1.00 0.00 O ATOM 0 H TYR A 63 -2.493 3.512 -7.550 1.00 0.00 H new ATOM 0 HA TYR A 63 -5.055 3.652 -6.071 1.00 0.00 H new ATOM 0 HB2 TYR A 63 -2.225 4.172 -5.086 1.00 0.00 H new ATOM 0 HB3 TYR A 63 -3.678 4.083 -4.112 1.00 0.00 H new ATOM 0 HD1 TYR A 63 -4.808 1.870 -3.770 1.00 0.00 H new ATOM 0 HD2 TYR A 63 -1.057 2.160 -5.765 1.00 0.00 H new ATOM 0 HE1 TYR A 63 -4.452 -0.534 -3.443 1.00 0.00 H new ATOM 0 HE2 TYR A 63 -0.694 -0.249 -5.431 1.00 0.00 H new ATOM 0 HH TYR A 63 -1.499 -2.151 -4.621 1.00 0.00 H new ATOM 985 N ILE A 64 -5.134 6.161 -5.986 1.00 0.00 N ATOM 986 CA ILE A 64 -5.274 7.601 -6.110 1.00 0.00 C ATOM 987 C ILE A 64 -5.685 8.207 -4.769 1.00 0.00 C ATOM 988 O ILE A 64 -6.420 7.588 -3.996 1.00 0.00 O ATOM 989 CB ILE A 64 -6.307 7.962 -7.201 1.00 0.00 C ATOM 990 CG1 ILE A 64 -6.317 9.473 -7.468 1.00 0.00 C ATOM 991 CG2 ILE A 64 -7.697 7.477 -6.811 1.00 0.00 C ATOM 992 CD1 ILE A 64 -7.240 9.888 -8.592 1.00 0.00 C ATOM 0 H ILE A 64 -5.920 5.701 -5.526 1.00 0.00 H new ATOM 0 HA ILE A 64 -4.310 8.015 -6.405 1.00 0.00 H new ATOM 0 HB ILE A 64 -6.014 7.457 -8.121 1.00 0.00 H new ATOM 0 HG12 ILE A 64 -6.614 9.992 -6.556 1.00 0.00 H new ATOM 0 HG13 ILE A 64 -5.304 9.798 -7.704 1.00 0.00 H new ATOM 0 HG21 ILE A 64 -8.408 7.742 -7.594 1.00 0.00 H new ATOM 0 HG22 ILE A 64 -7.683 6.394 -6.685 1.00 0.00 H new ATOM 0 HG23 ILE A 64 -7.997 7.947 -5.874 1.00 0.00 H new ATOM 0 HD11 ILE A 64 -7.193 10.969 -8.721 1.00 0.00 H new ATOM 0 HD12 ILE A 64 -6.931 9.399 -9.516 1.00 0.00 H new ATOM 0 HD13 ILE A 64 -8.262 9.596 -8.350 1.00 0.00 H new ATOM 1004 N HIS A 65 -5.193 9.404 -4.481 1.00 0.00 N ATOM 1005 CA HIS A 65 -5.496 10.069 -3.224 1.00 0.00 C ATOM 1006 C HIS A 65 -6.946 10.561 -3.206 1.00 0.00 C ATOM 1007 O HIS A 65 -7.494 10.945 -4.243 1.00 0.00 O ATOM 1008 CB HIS A 65 -4.529 11.234 -2.989 1.00 0.00 C ATOM 1009 CG HIS A 65 -4.690 11.893 -1.651 1.00 0.00 C ATOM 1010 ND1 HIS A 65 -5.288 13.124 -1.523 1.00 0.00 N ATOM 1011 CD2 HIS A 65 -4.322 11.448 -0.427 1.00 0.00 C ATOM 1012 CE1 HIS A 65 -5.265 13.398 -0.228 1.00 0.00 C ATOM 1013 NE2 HIS A 65 -4.692 12.411 0.477 1.00 0.00 N ATOM 0 H HIS A 65 -4.582 9.934 -5.102 1.00 0.00 H new ATOM 0 HA HIS A 65 -5.372 9.348 -2.416 1.00 0.00 H new ATOM 0 HB2 HIS A 65 -3.506 10.870 -3.084 1.00 0.00 H new ATOM 0 HB3 HIS A 65 -4.676 11.979 -3.771 1.00 0.00 H new ATOM 0 HD2 HIS A 65 -3.830 10.512 -0.204 1.00 0.00 H new ATOM 0 HE1 HIS A 65 -5.659 14.304 0.207 1.00 0.00 H new ATOM 0 HE2 HIS A 65 -4.558 12.382 1.488 1.00 0.00 H new ATOM 1021 N GLU A 66 -7.541 10.542 -2.017 1.00 0.00 N ATOM 1022 CA GLU A 66 -8.935 10.923 -1.805 1.00 0.00 C ATOM 1023 C GLU A 66 -9.301 12.254 -2.473 1.00 0.00 C ATOM 1024 O GLU A 66 -10.328 12.354 -3.147 1.00 0.00 O ATOM 1025 CB GLU A 66 -9.209 10.991 -0.298 1.00 0.00 C ATOM 1026 CG GLU A 66 -8.314 11.974 0.443 1.00 0.00 C ATOM 1027 CD GLU A 66 -8.538 11.977 1.940 1.00 0.00 C ATOM 1028 OE1 GLU A 66 -9.642 12.355 2.382 1.00 0.00 O ATOM 1029 OE2 GLU A 66 -7.601 11.615 2.676 1.00 0.00 O ATOM 0 H GLU A 66 -7.063 10.258 -1.162 1.00 0.00 H new ATOM 0 HA GLU A 66 -9.561 10.164 -2.274 1.00 0.00 H new ATOM 0 HB2 GLU A 66 -10.250 11.271 -0.139 1.00 0.00 H new ATOM 0 HB3 GLU A 66 -9.077 9.998 0.132 1.00 0.00 H new ATOM 0 HG2 GLU A 66 -7.271 11.730 0.239 1.00 0.00 H new ATOM 0 HG3 GLU A 66 -8.488 12.977 0.055 1.00 0.00 H new ATOM 1036 N SER A 67 -8.452 13.263 -2.307 1.00 0.00 N ATOM 1037 CA SER A 67 -8.759 14.604 -2.774 1.00 0.00 C ATOM 1038 C SER A 67 -8.731 14.678 -4.295 1.00 0.00 C ATOM 1039 O SER A 67 -9.538 15.376 -4.904 1.00 0.00 O ATOM 1040 CB SER A 67 -7.772 15.605 -2.170 1.00 0.00 C ATOM 1041 OG SER A 67 -8.071 16.932 -2.568 1.00 0.00 O ATOM 0 H SER A 67 -7.544 13.174 -1.851 1.00 0.00 H new ATOM 0 HA SER A 67 -9.768 14.858 -2.448 1.00 0.00 H new ATOM 0 HB2 SER A 67 -7.800 15.535 -1.083 1.00 0.00 H new ATOM 0 HB3 SER A 67 -6.758 15.351 -2.480 1.00 0.00 H new ATOM 0 HG SER A 67 -9.022 16.999 -2.794 1.00 0.00 H new ATOM 1047 N PHE A 68 -7.816 13.940 -4.904 1.00 0.00 N ATOM 1048 CA PHE A 68 -7.651 13.969 -6.346 1.00 0.00 C ATOM 1049 C PHE A 68 -8.717 13.129 -7.039 1.00 0.00 C ATOM 1050 O PHE A 68 -8.970 13.288 -8.234 1.00 0.00 O ATOM 1051 CB PHE A 68 -6.260 13.466 -6.717 1.00 0.00 C ATOM 1052 CG PHE A 68 -5.152 14.387 -6.278 1.00 0.00 C ATOM 1053 CD1 PHE A 68 -4.653 14.328 -4.985 1.00 0.00 C ATOM 1054 CD2 PHE A 68 -4.615 15.314 -7.156 1.00 0.00 C ATOM 1055 CE1 PHE A 68 -3.634 15.169 -4.583 1.00 0.00 C ATOM 1056 CE2 PHE A 68 -3.597 16.158 -6.756 1.00 0.00 C ATOM 1057 CZ PHE A 68 -3.108 16.088 -5.467 1.00 0.00 C ATOM 0 H PHE A 68 -7.175 13.312 -4.419 1.00 0.00 H new ATOM 0 HA PHE A 68 -7.764 14.999 -6.684 1.00 0.00 H new ATOM 0 HB2 PHE A 68 -6.105 12.485 -6.268 1.00 0.00 H new ATOM 0 HB3 PHE A 68 -6.206 13.335 -7.798 1.00 0.00 H new ATOM 0 HD1 PHE A 68 -5.066 13.617 -4.285 1.00 0.00 H new ATOM 0 HD2 PHE A 68 -4.996 15.378 -8.164 1.00 0.00 H new ATOM 0 HE1 PHE A 68 -3.249 15.107 -3.576 1.00 0.00 H new ATOM 0 HE2 PHE A 68 -3.184 16.873 -7.452 1.00 0.00 H new ATOM 0 HZ PHE A 68 -2.316 16.751 -5.152 1.00 0.00 H new ATOM 1067 N ALA A 69 -9.347 12.251 -6.276 1.00 0.00 N ATOM 1068 CA ALA A 69 -10.342 11.340 -6.824 1.00 0.00 C ATOM 1069 C ALA A 69 -11.712 12.006 -6.897 1.00 0.00 C ATOM 1070 O ALA A 69 -12.173 12.375 -7.979 1.00 0.00 O ATOM 1071 CB ALA A 69 -10.405 10.067 -5.991 1.00 0.00 C ATOM 0 H ALA A 69 -9.188 12.149 -5.274 1.00 0.00 H new ATOM 0 HA ALA A 69 -10.045 11.078 -7.839 1.00 0.00 H new ATOM 0 HB1 ALA A 69 -11.153 9.394 -6.411 1.00 0.00 H new ATOM 0 HB2 ALA A 69 -9.431 9.578 -6.000 1.00 0.00 H new ATOM 0 HB3 ALA A 69 -10.677 10.316 -4.965 1.00 0.00 H new ATOM 1077 N ALA A 70 -12.344 12.179 -5.742 1.00 0.00 N ATOM 1078 CA ALA A 70 -13.692 12.731 -5.676 1.00 0.00 C ATOM 1079 C ALA A 70 -14.053 13.086 -4.239 1.00 0.00 C ATOM 1080 O ALA A 70 -15.170 12.827 -3.788 1.00 0.00 O ATOM 1081 CB ALA A 70 -14.698 11.731 -6.238 1.00 0.00 C ATOM 0 H ALA A 70 -11.942 11.944 -4.834 1.00 0.00 H new ATOM 0 HA ALA A 70 -13.724 13.640 -6.277 1.00 0.00 H new ATOM 0 HB1 ALA A 70 -15.701 12.154 -6.183 1.00 0.00 H new ATOM 0 HB2 ALA A 70 -14.452 11.513 -7.277 1.00 0.00 H new ATOM 0 HB3 ALA A 70 -14.660 10.811 -5.655 1.00 0.00 H new ATOM 1087 N ALA A 71 -13.100 13.681 -3.529 1.00 0.00 N ATOM 1088 CA ALA A 71 -13.305 14.070 -2.138 1.00 0.00 C ATOM 1089 C ALA A 71 -14.518 14.984 -1.994 1.00 0.00 C ATOM 1090 O ALA A 71 -14.706 15.908 -2.786 1.00 0.00 O ATOM 1091 CB ALA A 71 -12.061 14.758 -1.596 1.00 0.00 C ATOM 0 H ALA A 71 -12.175 13.905 -3.896 1.00 0.00 H new ATOM 0 HA ALA A 71 -13.493 13.166 -1.559 1.00 0.00 H new ATOM 0 HB1 ALA A 71 -12.227 15.044 -0.557 1.00 0.00 H new ATOM 0 HB2 ALA A 71 -11.213 14.075 -1.654 1.00 0.00 H new ATOM 0 HB3 ALA A 71 -11.851 15.649 -2.188 1.00 0.00 H new ATOM 1097 N LYS A 72 -15.333 14.718 -0.981 1.00 0.00 N ATOM 1098 CA LYS A 72 -16.563 15.468 -0.753 1.00 0.00 C ATOM 1099 C LYS A 72 -17.164 15.092 0.596 1.00 0.00 C ATOM 1100 O LYS A 72 -17.809 15.906 1.259 1.00 0.00 O ATOM 1101 CB LYS A 72 -17.571 15.165 -1.864 1.00 0.00 C ATOM 1102 CG LYS A 72 -18.869 15.952 -1.758 1.00 0.00 C ATOM 1103 CD LYS A 72 -19.843 15.573 -2.863 1.00 0.00 C ATOM 1104 CE LYS A 72 -21.155 16.330 -2.731 1.00 0.00 C ATOM 1105 NZ LYS A 72 -22.127 15.945 -3.787 1.00 0.00 N ATOM 0 H LYS A 72 -15.162 13.981 -0.297 1.00 0.00 H new ATOM 0 HA LYS A 72 -16.330 16.533 -0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 72 -17.108 15.377 -2.828 1.00 0.00 H new ATOM 0 HB3 LYS A 72 -17.802 14.100 -1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 72 -19.329 15.768 -0.787 1.00 0.00 H new ATOM 0 HG3 LYS A 72 -18.654 17.019 -1.811 1.00 0.00 H new ATOM 0 HD2 LYS A 72 -19.395 15.786 -3.834 1.00 0.00 H new ATOM 0 HD3 LYS A 72 -20.035 14.501 -2.829 1.00 0.00 H new ATOM 0 HE2 LYS A 72 -21.589 16.136 -1.750 1.00 0.00 H new ATOM 0 HE3 LYS A 72 -20.963 17.401 -2.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 72 -23.008 16.484 -3.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 72 -21.724 16.154 -4.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 72 -22.331 14.928 -3.717 1.00 0.00 H new ATOM 1119 N LEU A 73 -16.933 13.851 0.996 1.00 0.00 N ATOM 1120 CA LEU A 73 -17.501 13.317 2.224 1.00 0.00 C ATOM 1121 C LEU A 73 -16.772 13.860 3.447 1.00 0.00 C ATOM 1122 O LEU A 73 -15.612 14.256 3.368 1.00 0.00 O ATOM 1123 CB LEU A 73 -17.429 11.789 2.204 1.00 0.00 C ATOM 1124 CG LEU A 73 -18.133 11.126 1.018 1.00 0.00 C ATOM 1125 CD1 LEU A 73 -17.873 9.630 1.018 1.00 0.00 C ATOM 1126 CD2 LEU A 73 -19.629 11.403 1.058 1.00 0.00 C ATOM 0 H LEU A 73 -16.351 13.190 0.482 1.00 0.00 H new ATOM 0 HA LEU A 73 -18.543 13.630 2.286 1.00 0.00 H new ATOM 0 HB2 LEU A 73 -16.381 11.489 2.199 1.00 0.00 H new ATOM 0 HB3 LEU A 73 -17.866 11.407 3.127 1.00 0.00 H new ATOM 0 HG LEU A 73 -17.730 11.550 0.099 1.00 0.00 H new ATOM 0 HD11 LEU A 73 -18.380 9.173 0.169 1.00 0.00 H new ATOM 0 HD12 LEU A 73 -16.801 9.447 0.942 1.00 0.00 H new ATOM 0 HD13 LEU A 73 -18.251 9.195 1.943 1.00 0.00 H new ATOM 0 HD21 LEU A 73 -20.111 10.923 0.206 1.00 0.00 H new ATOM 0 HD22 LEU A 73 -20.048 11.006 1.983 1.00 0.00 H new ATOM 0 HD23 LEU A 73 -19.801 12.478 1.014 1.00 0.00 H new ATOM 1138 N GLU A 74 -17.459 13.871 4.575 1.00 0.00 N ATOM 1139 CA GLU A 74 -16.872 14.334 5.818 1.00 0.00 C ATOM 1140 C GLU A 74 -17.482 13.590 6.994 1.00 0.00 C ATOM 1141 O GLU A 74 -18.343 12.725 6.816 1.00 0.00 O ATOM 1142 CB GLU A 74 -17.075 15.845 5.988 1.00 0.00 C ATOM 1143 CG GLU A 74 -18.529 16.266 6.140 1.00 0.00 C ATOM 1144 CD GLU A 74 -18.775 17.045 7.418 1.00 0.00 C ATOM 1145 OE1 GLU A 74 -18.543 18.272 7.428 1.00 0.00 O ATOM 1146 OE2 GLU A 74 -19.192 16.434 8.427 1.00 0.00 O ATOM 0 H GLU A 74 -18.428 13.563 4.655 1.00 0.00 H new ATOM 0 HA GLU A 74 -15.801 14.133 5.786 1.00 0.00 H new ATOM 0 HB2 GLU A 74 -16.518 16.179 6.864 1.00 0.00 H new ATOM 0 HB3 GLU A 74 -16.649 16.357 5.125 1.00 0.00 H new ATOM 0 HG2 GLU A 74 -18.819 16.876 5.284 1.00 0.00 H new ATOM 0 HG3 GLU A 74 -19.164 15.380 6.130 1.00 0.00 H new ATOM 1153 N HIS A 75 -17.007 13.917 8.183 1.00 0.00 N ATOM 1154 CA HIS A 75 -17.554 13.390 9.423 1.00 0.00 C ATOM 1155 C HIS A 75 -17.095 14.269 10.569 1.00 0.00 C ATOM 1156 O HIS A 75 -16.181 13.909 11.316 1.00 0.00 O ATOM 1157 CB HIS A 75 -17.129 11.938 9.644 1.00 0.00 C ATOM 1158 CG HIS A 75 -18.286 10.994 9.727 1.00 0.00 C ATOM 1159 ND1 HIS A 75 -19.182 10.815 8.697 1.00 0.00 N ATOM 1160 CD2 HIS A 75 -18.696 10.180 10.725 1.00 0.00 C ATOM 1161 CE1 HIS A 75 -20.093 9.931 9.056 1.00 0.00 C ATOM 1162 NE2 HIS A 75 -19.821 9.528 10.284 1.00 0.00 N ATOM 0 H HIS A 75 -16.226 14.559 8.317 1.00 0.00 H new ATOM 0 HA HIS A 75 -18.643 13.398 9.368 1.00 0.00 H new ATOM 0 HB2 HIS A 75 -16.474 11.629 8.829 1.00 0.00 H new ATOM 0 HB3 HIS A 75 -16.547 11.872 10.563 1.00 0.00 H new ATOM 0 HD1 HIS A 75 -19.147 11.292 7.796 1.00 0.00 H new ATOM 0 HD2 HIS A 75 -18.226 10.064 11.690 1.00 0.00 H new ATOM 0 HE1 HIS A 75 -20.920 9.594 8.449 1.00 0.00 H new ATOM 1171 N HIS A 76 -17.722 15.442 10.664 1.00 0.00 N ATOM 1172 CA HIS A 76 -17.308 16.493 11.588 1.00 0.00 C ATOM 1173 C HIS A 76 -15.954 17.042 11.174 1.00 0.00 C ATOM 1174 O HIS A 76 -14.913 16.585 11.648 1.00 0.00 O ATOM 1175 CB HIS A 76 -17.255 16.009 13.043 1.00 0.00 C ATOM 1176 CG HIS A 76 -18.593 15.676 13.626 1.00 0.00 C ATOM 1177 ND1 HIS A 76 -18.809 14.576 14.426 1.00 0.00 N ATOM 1178 CD2 HIS A 76 -19.779 16.321 13.546 1.00 0.00 C ATOM 1179 CE1 HIS A 76 -20.072 14.556 14.811 1.00 0.00 C ATOM 1180 NE2 HIS A 76 -20.681 15.605 14.290 1.00 0.00 N ATOM 0 H HIS A 76 -18.534 15.689 10.099 1.00 0.00 H new ATOM 0 HA HIS A 76 -18.059 17.281 11.538 1.00 0.00 H new ATOM 0 HB2 HIS A 76 -16.617 15.127 13.098 1.00 0.00 H new ATOM 0 HB3 HIS A 76 -16.786 16.780 13.654 1.00 0.00 H new ATOM 0 HD2 HIS A 76 -19.978 17.230 12.998 1.00 0.00 H new ATOM 0 HE1 HIS A 76 -20.529 13.809 15.444 1.00 0.00 H new ATOM 0 HE2 HIS A 76 -21.664 15.844 14.420 1.00 0.00 H new ATOM 1189 N HIS A 77 -15.968 17.992 10.253 1.00 0.00 N ATOM 1190 CA HIS A 77 -14.734 18.630 9.820 1.00 0.00 C ATOM 1191 C HIS A 77 -14.172 19.464 10.960 1.00 0.00 C ATOM 1192 O HIS A 77 -14.932 20.100 11.695 1.00 0.00 O ATOM 1193 CB HIS A 77 -14.947 19.488 8.559 1.00 0.00 C ATOM 1194 CG HIS A 77 -15.984 20.574 8.687 1.00 0.00 C ATOM 1195 ND1 HIS A 77 -17.253 20.461 8.166 1.00 0.00 N ATOM 1196 CD2 HIS A 77 -15.927 21.800 9.265 1.00 0.00 C ATOM 1197 CE1 HIS A 77 -17.929 21.567 8.411 1.00 0.00 C ATOM 1198 NE2 HIS A 77 -17.151 22.396 9.079 1.00 0.00 N ATOM 0 H HIS A 77 -16.811 18.336 9.794 1.00 0.00 H new ATOM 0 HA HIS A 77 -14.017 17.854 9.554 1.00 0.00 H new ATOM 0 HB2 HIS A 77 -13.996 19.946 8.287 1.00 0.00 H new ATOM 0 HB3 HIS A 77 -15.232 18.832 7.737 1.00 0.00 H new ATOM 0 HD1 HIS A 77 -17.615 19.648 7.668 1.00 0.00 H new ATOM 0 HD2 HIS A 77 -15.077 22.228 9.776 1.00 0.00 H new ATOM 0 HE1 HIS A 77 -18.949 21.761 8.114 1.00 0.00 H new ATOM 1207 N HIS A 78 -12.851 19.434 11.120 1.00 0.00 N ATOM 1208 CA HIS A 78 -12.195 20.132 12.223 1.00 0.00 C ATOM 1209 C HIS A 78 -12.605 21.602 12.259 1.00 0.00 C ATOM 1210 O HIS A 78 -12.467 22.325 11.275 1.00 0.00 O ATOM 1211 CB HIS A 78 -10.661 19.981 12.149 1.00 0.00 C ATOM 1212 CG HIS A 78 -10.012 20.610 10.951 1.00 0.00 C ATOM 1213 ND1 HIS A 78 -9.946 19.996 9.717 1.00 0.00 N ATOM 1214 CD2 HIS A 78 -9.377 21.798 10.808 1.00 0.00 C ATOM 1215 CE1 HIS A 78 -9.302 20.779 8.873 1.00 0.00 C ATOM 1216 NE2 HIS A 78 -8.945 21.878 9.509 1.00 0.00 N ATOM 0 H HIS A 78 -12.214 18.934 10.500 1.00 0.00 H new ATOM 0 HA HIS A 78 -12.525 19.670 13.153 1.00 0.00 H new ATOM 0 HB2 HIS A 78 -10.226 20.417 13.048 1.00 0.00 H new ATOM 0 HB3 HIS A 78 -10.416 18.919 12.159 1.00 0.00 H new ATOM 0 HD2 HIS A 78 -9.237 22.545 11.576 1.00 0.00 H new ATOM 0 HE1 HIS A 78 -9.101 20.557 7.835 1.00 0.00 H new ATOM 0 HE2 HIS A 78 -8.432 22.659 9.101 1.00 0.00 H new ATOM 1225 N HIS A 79 -13.126 22.020 13.401 1.00 0.00 N ATOM 1226 CA HIS A 79 -13.621 23.377 13.576 1.00 0.00 C ATOM 1227 C HIS A 79 -12.470 24.305 13.962 1.00 0.00 C ATOM 1228 O HIS A 79 -12.623 25.523 14.011 1.00 0.00 O ATOM 1229 CB HIS A 79 -14.729 23.384 14.640 1.00 0.00 C ATOM 1230 CG HIS A 79 -15.413 24.705 14.823 1.00 0.00 C ATOM 1231 ND1 HIS A 79 -16.347 25.203 13.939 1.00 0.00 N ATOM 1232 CD2 HIS A 79 -15.300 25.629 15.806 1.00 0.00 C ATOM 1233 CE1 HIS A 79 -16.775 26.373 14.371 1.00 0.00 C ATOM 1234 NE2 HIS A 79 -16.157 26.655 15.502 1.00 0.00 N ATOM 0 H HIS A 79 -13.218 21.432 14.229 1.00 0.00 H new ATOM 0 HA HIS A 79 -14.043 23.741 12.640 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -15.476 22.637 14.372 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -14.300 23.077 15.594 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -14.654 25.569 16.670 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -17.509 26.996 13.881 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -16.294 27.498 16.059 1.00 0.00 H new ATOM 1243 N HIS A 80 -11.321 23.708 14.241 1.00 0.00 N ATOM 1244 CA HIS A 80 -10.106 24.456 14.523 1.00 0.00 C ATOM 1245 C HIS A 80 -8.950 23.868 13.734 1.00 0.00 C ATOM 1246 O HIS A 80 -8.551 22.725 14.037 1.00 0.00 O ATOM 1247 CB HIS A 80 -9.771 24.439 16.019 1.00 0.00 C ATOM 1248 CG HIS A 80 -10.728 25.211 16.868 1.00 0.00 C ATOM 1249 ND1 HIS A 80 -11.566 24.619 17.782 1.00 0.00 N ATOM 1250 CD2 HIS A 80 -10.966 26.542 16.950 1.00 0.00 C ATOM 1251 CE1 HIS A 80 -12.277 25.548 18.391 1.00 0.00 C ATOM 1252 NE2 HIS A 80 -11.933 26.722 17.904 1.00 0.00 N ATOM 1253 OXT HIS A 80 -8.442 24.547 12.823 1.00 0.00 O ATOM 0 H HIS A 80 -11.205 22.695 14.278 1.00 0.00 H new ATOM 0 HA HIS A 80 -10.270 25.492 14.226 1.00 0.00 H new ATOM 0 HB2 HIS A 80 -9.749 23.405 16.364 1.00 0.00 H new ATOM 0 HB3 HIS A 80 -8.769 24.844 16.160 1.00 0.00 H new ATOM 0 HD2 HIS A 80 -10.484 27.316 16.372 1.00 0.00 H new ATOM 0 HE1 HIS A 80 -13.016 25.375 19.159 1.00 0.00 H new ATOM 0 HE2 HIS A 80 -12.323 27.620 18.190 1.00 0.00 H new TER 1262 HIS A 80