USER MOD reduce.3.24.130724 H: found=0, std=0, add=485, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 485 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 52 GLN : amide:sc= 0.615 K(o=1.8,f=-2.6) USER MOD Set 1.2: A 53 SER OG : rot -9:sc= 1.21 USER MOD Set 2.1: A 17 TYR OH : rot 180:sc= -0.021 USER MOD Set 2.2: A 51 LYS NZ :NH3+ 135:sc= -0.0318 (180deg=-0.0516) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 175:sc= -0.296 (180deg=-0.403) USER MOD Single : A 2 LYS NZ :NH3+ 162:sc= -0.0194 (180deg=-0.303) USER MOD Single : A 4 GLN : amide:sc= -0.0844 X(o=-0.084,f=-0.15) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 GLN : amide:sc= -0.758 K(o=-0.76,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -1.11 K(o=-1.1,f=-0.0048) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 25 SER OG : rot -160:sc= 0.791 USER MOD Single : A 26 GLN : amide:sc= -1.63 X(o=-1.6,f=-1.2) USER MOD Single : A 29 CYS SG : rot -62:sc= 0.131 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.723 K(o=-0.72,f=-4.5!) USER MOD Single : A 33 GLN : amide:sc= -1.07 K(o=-1.1,f=-2.3) USER MOD Single : A 38 SER OG : rot 71:sc= 0.553 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 56 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 HIS : no HD1:sc=-0.00808 X(o=-0.0081,f=-0.085) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 22.198 -7.573 4.933 1.00 0.00 N ATOM 2 CA MET A 1 20.939 -6.920 4.509 1.00 0.00 C ATOM 3 C MET A 1 20.019 -6.672 5.697 1.00 0.00 C ATOM 4 O MET A 1 18.965 -6.045 5.556 1.00 0.00 O ATOM 5 CB MET A 1 20.218 -7.767 3.446 1.00 0.00 C ATOM 6 CG MET A 1 19.927 -9.210 3.857 1.00 0.00 C ATOM 7 SD MET A 1 18.615 -9.360 5.090 1.00 0.00 S ATOM 8 CE MET A 1 18.517 -11.140 5.278 1.00 0.00 C ATOM 0 H1 MET A 1 22.768 -7.806 4.095 1.00 0.00 H new ATOM 0 H2 MET A 1 22.734 -6.927 5.547 1.00 0.00 H new ATOM 0 H3 MET A 1 21.978 -8.445 5.455 1.00 0.00 H new ATOM 0 HA MET A 1 21.198 -5.956 4.072 1.00 0.00 H new ATOM 0 HB2 MET A 1 19.276 -7.280 3.193 1.00 0.00 H new ATOM 0 HB3 MET A 1 20.824 -7.778 2.540 1.00 0.00 H new ATOM 0 HG2 MET A 1 19.649 -9.782 2.972 1.00 0.00 H new ATOM 0 HG3 MET A 1 20.839 -9.657 4.253 1.00 0.00 H new ATOM 0 HE1 MET A 1 17.748 -11.387 6.010 1.00 0.00 H new ATOM 0 HE2 MET A 1 18.265 -11.594 4.319 1.00 0.00 H new ATOM 0 HE3 MET A 1 19.479 -11.523 5.619 1.00 0.00 H new ATOM 20 N LYS A 2 20.421 -7.143 6.874 1.00 0.00 N ATOM 21 CA LYS A 2 19.577 -7.043 8.051 1.00 0.00 C ATOM 22 C LYS A 2 19.687 -5.650 8.665 1.00 0.00 C ATOM 23 O LYS A 2 20.504 -5.407 9.553 1.00 0.00 O ATOM 24 CB LYS A 2 19.962 -8.115 9.074 1.00 0.00 C ATOM 25 CG LYS A 2 18.920 -8.337 10.154 1.00 0.00 C ATOM 26 CD LYS A 2 19.383 -9.378 11.157 1.00 0.00 C ATOM 27 CE LYS A 2 18.262 -9.779 12.098 1.00 0.00 C ATOM 28 NZ LYS A 2 17.174 -10.500 11.388 1.00 0.00 N ATOM 0 H LYS A 2 21.322 -7.595 7.034 1.00 0.00 H new ATOM 0 HA LYS A 2 18.541 -7.207 7.754 1.00 0.00 H new ATOM 0 HB2 LYS A 2 20.136 -9.056 8.552 1.00 0.00 H new ATOM 0 HB3 LYS A 2 20.904 -7.833 9.544 1.00 0.00 H new ATOM 0 HG2 LYS A 2 18.719 -7.397 10.668 1.00 0.00 H new ATOM 0 HG3 LYS A 2 17.983 -8.658 9.699 1.00 0.00 H new ATOM 0 HD2 LYS A 2 19.748 -10.258 10.628 1.00 0.00 H new ATOM 0 HD3 LYS A 2 20.220 -8.983 11.733 1.00 0.00 H new ATOM 0 HE2 LYS A 2 18.662 -10.413 12.889 1.00 0.00 H new ATOM 0 HE3 LYS A 2 17.855 -8.889 12.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 16.591 -11.016 12.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 16.581 -9.816 10.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 17.587 -11.174 10.712 1.00 0.00 H new ATOM 42 N ARG A 3 18.882 -4.733 8.151 1.00 0.00 N ATOM 43 CA ARG A 3 18.877 -3.357 8.629 1.00 0.00 C ATOM 44 C ARG A 3 17.516 -3.023 9.239 1.00 0.00 C ATOM 45 O ARG A 3 17.238 -1.875 9.585 1.00 0.00 O ATOM 46 CB ARG A 3 19.196 -2.410 7.465 1.00 0.00 C ATOM 47 CG ARG A 3 19.503 -0.973 7.871 1.00 0.00 C ATOM 48 CD ARG A 3 20.788 -0.867 8.684 1.00 0.00 C ATOM 49 NE ARG A 3 20.607 -1.262 10.082 1.00 0.00 N ATOM 50 CZ ARG A 3 21.497 -1.976 10.775 1.00 0.00 C ATOM 51 NH1 ARG A 3 22.606 -2.409 10.192 1.00 0.00 N ATOM 52 NH2 ARG A 3 21.278 -2.261 12.052 1.00 0.00 N ATOM 0 H ARG A 3 18.219 -4.918 7.398 1.00 0.00 H new ATOM 0 HA ARG A 3 19.638 -3.235 9.400 1.00 0.00 H new ATOM 0 HB2 ARG A 3 20.050 -2.807 6.916 1.00 0.00 H new ATOM 0 HB3 ARG A 3 18.350 -2.405 6.778 1.00 0.00 H new ATOM 0 HG2 ARG A 3 19.588 -0.355 6.977 1.00 0.00 H new ATOM 0 HG3 ARG A 3 18.672 -0.577 8.454 1.00 0.00 H new ATOM 0 HD2 ARG A 3 21.553 -1.496 8.229 1.00 0.00 H new ATOM 0 HD3 ARG A 3 21.154 0.159 8.645 1.00 0.00 H new ATOM 0 HE ARG A 3 19.750 -0.975 10.555 1.00 0.00 H new ATOM 0 HH11 ARG A 3 22.782 -2.197 9.210 1.00 0.00 H new ATOM 0 HH12 ARG A 3 23.283 -2.954 10.725 1.00 0.00 H new ATOM 0 HH21 ARG A 3 20.426 -1.934 12.509 1.00 0.00 H new ATOM 0 HH22 ARG A 3 21.961 -2.807 12.577 1.00 0.00 H new ATOM 66 N GLN A 4 16.666 -4.048 9.346 1.00 0.00 N ATOM 67 CA GLN A 4 15.326 -3.916 9.931 1.00 0.00 C ATOM 68 C GLN A 4 14.431 -3.008 9.089 1.00 0.00 C ATOM 69 O GLN A 4 13.345 -2.618 9.517 1.00 0.00 O ATOM 70 CB GLN A 4 15.408 -3.396 11.370 1.00 0.00 C ATOM 71 CG GLN A 4 16.196 -4.304 12.300 1.00 0.00 C ATOM 72 CD GLN A 4 15.616 -5.702 12.378 1.00 0.00 C ATOM 73 OE1 GLN A 4 15.979 -6.588 11.602 1.00 0.00 O ATOM 74 NE2 GLN A 4 14.699 -5.905 13.309 1.00 0.00 N ATOM 0 H GLN A 4 16.886 -4.993 9.030 1.00 0.00 H new ATOM 0 HA GLN A 4 14.878 -4.910 9.943 1.00 0.00 H new ATOM 0 HB2 GLN A 4 15.868 -2.408 11.365 1.00 0.00 H new ATOM 0 HB3 GLN A 4 14.398 -3.276 11.762 1.00 0.00 H new ATOM 0 HG2 GLN A 4 17.229 -4.362 11.957 1.00 0.00 H new ATOM 0 HG3 GLN A 4 16.216 -3.867 13.298 1.00 0.00 H new ATOM 0 HE21 GLN A 4 14.427 -5.144 13.931 1.00 0.00 H new ATOM 0 HE22 GLN A 4 14.264 -6.823 13.405 1.00 0.00 H new ATOM 83 N LYS A 5 14.880 -2.691 7.884 1.00 0.00 N ATOM 84 CA LYS A 5 14.106 -1.854 6.984 1.00 0.00 C ATOM 85 C LYS A 5 13.043 -2.679 6.270 1.00 0.00 C ATOM 86 O LYS A 5 11.941 -2.196 6.018 1.00 0.00 O ATOM 87 CB LYS A 5 15.013 -1.154 5.965 1.00 0.00 C ATOM 88 CG LYS A 5 15.884 -2.100 5.154 1.00 0.00 C ATOM 89 CD LYS A 5 16.666 -1.352 4.084 1.00 0.00 C ATOM 90 CE LYS A 5 17.555 -2.286 3.282 1.00 0.00 C ATOM 91 NZ LYS A 5 18.294 -1.553 2.224 1.00 0.00 N ATOM 0 H LYS A 5 15.776 -3.001 7.508 1.00 0.00 H new ATOM 0 HA LYS A 5 13.611 -1.087 7.580 1.00 0.00 H new ATOM 0 HB2 LYS A 5 14.393 -0.573 5.282 1.00 0.00 H new ATOM 0 HB3 LYS A 5 15.655 -0.448 6.491 1.00 0.00 H new ATOM 0 HG2 LYS A 5 16.576 -2.619 5.817 1.00 0.00 H new ATOM 0 HG3 LYS A 5 15.260 -2.861 4.686 1.00 0.00 H new ATOM 0 HD2 LYS A 5 15.972 -0.845 3.413 1.00 0.00 H new ATOM 0 HD3 LYS A 5 17.277 -0.581 4.552 1.00 0.00 H new ATOM 0 HE2 LYS A 5 18.263 -2.778 3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 5 16.947 -3.069 2.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 18.892 -2.218 1.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 17.617 -1.104 1.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 18.892 -0.822 2.661 1.00 0.00 H new ATOM 105 N ARG A 6 13.376 -3.933 5.969 1.00 0.00 N ATOM 106 CA ARG A 6 12.449 -4.842 5.302 1.00 0.00 C ATOM 107 C ARG A 6 11.242 -5.136 6.190 1.00 0.00 C ATOM 108 O ARG A 6 10.123 -5.264 5.698 1.00 0.00 O ATOM 109 CB ARG A 6 13.158 -6.145 4.906 1.00 0.00 C ATOM 110 CG ARG A 6 12.204 -7.278 4.555 1.00 0.00 C ATOM 111 CD ARG A 6 12.924 -8.473 3.952 1.00 0.00 C ATOM 112 NE ARG A 6 12.158 -9.707 4.122 1.00 0.00 N ATOM 113 CZ ARG A 6 10.962 -9.940 3.579 1.00 0.00 C ATOM 114 NH1 ARG A 6 10.416 -9.076 2.728 1.00 0.00 N ATOM 115 NH2 ARG A 6 10.318 -11.056 3.876 1.00 0.00 N ATOM 0 H ARG A 6 14.286 -4.343 6.178 1.00 0.00 H new ATOM 0 HA ARG A 6 12.093 -4.355 4.394 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.807 -5.950 4.052 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.800 -6.463 5.728 1.00 0.00 H new ATOM 0 HG2 ARG A 6 11.671 -7.593 5.452 1.00 0.00 H new ATOM 0 HG3 ARG A 6 11.455 -6.915 3.851 1.00 0.00 H new ATOM 0 HD2 ARG A 6 13.098 -8.296 2.891 1.00 0.00 H new ATOM 0 HD3 ARG A 6 13.902 -8.584 4.421 1.00 0.00 H new ATOM 0 HE ARG A 6 12.568 -10.443 4.697 1.00 0.00 H new ATOM 0 HH11 ARG A 6 10.913 -8.220 2.482 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.501 -9.270 2.322 1.00 0.00 H new ATOM 0 HH21 ARG A 6 10.736 -11.731 4.516 1.00 0.00 H new ATOM 0 HH22 ARG A 6 9.403 -11.242 3.465 1.00 0.00 H new ATOM 129 N ASP A 7 11.480 -5.217 7.497 1.00 0.00 N ATOM 130 CA ASP A 7 10.414 -5.455 8.467 1.00 0.00 C ATOM 131 C ASP A 7 9.303 -4.428 8.305 1.00 0.00 C ATOM 132 O ASP A 7 8.138 -4.775 8.103 1.00 0.00 O ATOM 133 CB ASP A 7 10.959 -5.379 9.893 1.00 0.00 C ATOM 134 CG ASP A 7 11.962 -6.469 10.195 1.00 0.00 C ATOM 135 OD1 ASP A 7 13.117 -6.358 9.737 1.00 0.00 O ATOM 136 OD2 ASP A 7 11.605 -7.436 10.907 1.00 0.00 O ATOM 0 H ASP A 7 12.407 -5.121 7.911 1.00 0.00 H new ATOM 0 HA ASP A 7 10.014 -6.452 8.284 1.00 0.00 H new ATOM 0 HB2 ASP A 7 11.428 -4.407 10.047 1.00 0.00 H new ATOM 0 HB3 ASP A 7 10.131 -5.448 10.598 1.00 0.00 H new ATOM 141 N ARG A 8 9.680 -3.159 8.364 1.00 0.00 N ATOM 142 CA ARG A 8 8.716 -2.074 8.280 1.00 0.00 C ATOM 143 C ARG A 8 8.143 -1.974 6.868 1.00 0.00 C ATOM 144 O ARG A 8 7.050 -1.459 6.673 1.00 0.00 O ATOM 145 CB ARG A 8 9.363 -0.746 8.694 1.00 0.00 C ATOM 146 CG ARG A 8 9.936 0.065 7.541 1.00 0.00 C ATOM 147 CD ARG A 8 10.903 1.132 8.032 1.00 0.00 C ATOM 148 NE ARG A 8 11.156 2.177 7.034 1.00 0.00 N ATOM 149 CZ ARG A 8 11.741 1.988 5.847 1.00 0.00 C ATOM 150 NH1 ARG A 8 12.069 0.769 5.429 1.00 0.00 N ATOM 151 NH2 ARG A 8 11.985 3.032 5.070 1.00 0.00 N ATOM 0 H ARG A 8 10.648 -2.856 8.470 1.00 0.00 H new ATOM 0 HA ARG A 8 7.898 -2.287 8.968 1.00 0.00 H new ATOM 0 HB2 ARG A 8 8.620 -0.141 9.213 1.00 0.00 H new ATOM 0 HB3 ARG A 8 10.161 -0.952 9.408 1.00 0.00 H new ATOM 0 HG2 ARG A 8 10.450 -0.601 6.847 1.00 0.00 H new ATOM 0 HG3 ARG A 8 9.124 0.536 6.988 1.00 0.00 H new ATOM 0 HD2 ARG A 8 10.502 1.590 8.936 1.00 0.00 H new ATOM 0 HD3 ARG A 8 11.847 0.661 8.305 1.00 0.00 H new ATOM 0 HE ARG A 8 10.861 3.126 7.265 1.00 0.00 H new ATOM 0 HH11 ARG A 8 11.875 -0.041 6.017 1.00 0.00 H new ATOM 0 HH12 ARG A 8 12.515 0.644 4.520 1.00 0.00 H new ATOM 0 HH21 ARG A 8 11.727 3.969 5.379 1.00 0.00 H new ATOM 0 HH22 ARG A 8 12.431 2.899 4.162 1.00 0.00 H new ATOM 165 N LEU A 9 8.886 -2.484 5.891 1.00 0.00 N ATOM 166 CA LEU A 9 8.460 -2.421 4.499 1.00 0.00 C ATOM 167 C LEU A 9 7.407 -3.474 4.178 1.00 0.00 C ATOM 168 O LEU A 9 6.393 -3.167 3.557 1.00 0.00 O ATOM 169 CB LEU A 9 9.658 -2.562 3.561 1.00 0.00 C ATOM 170 CG LEU A 9 10.441 -1.273 3.310 1.00 0.00 C ATOM 171 CD1 LEU A 9 11.679 -1.556 2.479 1.00 0.00 C ATOM 172 CD2 LEU A 9 9.559 -0.252 2.615 1.00 0.00 C ATOM 0 H LEU A 9 9.784 -2.944 6.038 1.00 0.00 H new ATOM 0 HA LEU A 9 8.004 -1.443 4.344 1.00 0.00 H new ATOM 0 HB2 LEU A 9 10.338 -3.307 3.975 1.00 0.00 H new ATOM 0 HB3 LEU A 9 9.307 -2.948 2.604 1.00 0.00 H new ATOM 0 HG LEU A 9 10.758 -0.866 4.270 1.00 0.00 H new ATOM 0 HD11 LEU A 9 12.224 -0.627 2.310 1.00 0.00 H new ATOM 0 HD12 LEU A 9 12.319 -2.261 3.009 1.00 0.00 H new ATOM 0 HD13 LEU A 9 11.384 -1.983 1.520 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.127 0.662 2.442 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.219 -0.654 1.661 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.696 -0.029 3.243 1.00 0.00 H new ATOM 184 N GLU A 10 7.626 -4.712 4.600 1.00 0.00 N ATOM 185 CA GLU A 10 6.655 -5.767 4.336 1.00 0.00 C ATOM 186 C GLU A 10 5.400 -5.530 5.171 1.00 0.00 C ATOM 187 O GLU A 10 4.303 -5.960 4.814 1.00 0.00 O ATOM 188 CB GLU A 10 7.255 -7.146 4.618 1.00 0.00 C ATOM 189 CG GLU A 10 6.380 -8.287 4.122 1.00 0.00 C ATOM 190 CD GLU A 10 7.073 -9.631 4.164 1.00 0.00 C ATOM 191 OE1 GLU A 10 7.077 -10.270 5.235 1.00 0.00 O ATOM 192 OE2 GLU A 10 7.612 -10.059 3.118 1.00 0.00 O ATOM 0 H GLU A 10 8.453 -5.008 5.118 1.00 0.00 H new ATOM 0 HA GLU A 10 6.383 -5.741 3.281 1.00 0.00 H new ATOM 0 HB2 GLU A 10 8.234 -7.214 4.144 1.00 0.00 H new ATOM 0 HB3 GLU A 10 7.412 -7.256 5.691 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.475 -8.333 4.728 1.00 0.00 H new ATOM 0 HG3 GLU A 10 6.068 -8.078 3.099 1.00 0.00 H new ATOM 199 N ARG A 11 5.568 -4.804 6.265 1.00 0.00 N ATOM 200 CA ARG A 11 4.444 -4.396 7.095 1.00 0.00 C ATOM 201 C ARG A 11 3.765 -3.186 6.471 1.00 0.00 C ATOM 202 O ARG A 11 2.557 -2.995 6.601 1.00 0.00 O ATOM 203 CB ARG A 11 4.904 -4.081 8.521 1.00 0.00 C ATOM 204 CG ARG A 11 5.257 -5.326 9.319 1.00 0.00 C ATOM 205 CD ARG A 11 5.795 -4.990 10.704 1.00 0.00 C ATOM 206 NE ARG A 11 4.880 -4.142 11.472 1.00 0.00 N ATOM 207 CZ ARG A 11 4.800 -4.141 12.806 1.00 0.00 C ATOM 208 NH1 ARG A 11 5.488 -5.019 13.520 1.00 0.00 N ATOM 209 NH2 ARG A 11 4.018 -3.270 13.427 1.00 0.00 N ATOM 0 H ARG A 11 6.476 -4.484 6.601 1.00 0.00 H new ATOM 0 HA ARG A 11 3.730 -5.218 7.151 1.00 0.00 H new ATOM 0 HB2 ARG A 11 5.773 -3.424 8.480 1.00 0.00 H new ATOM 0 HB3 ARG A 11 4.116 -3.535 9.039 1.00 0.00 H new ATOM 0 HG2 ARG A 11 4.372 -5.955 9.418 1.00 0.00 H new ATOM 0 HG3 ARG A 11 6.001 -5.906 8.773 1.00 0.00 H new ATOM 0 HD2 ARG A 11 5.976 -5.914 11.253 1.00 0.00 H new ATOM 0 HD3 ARG A 11 6.756 -4.485 10.604 1.00 0.00 H new ATOM 0 HE ARG A 11 4.265 -3.513 10.956 1.00 0.00 H new ATOM 0 HH11 ARG A 11 6.084 -5.702 13.052 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.422 -5.012 14.538 1.00 0.00 H new ATOM 0 HH21 ARG A 11 3.474 -2.597 12.887 1.00 0.00 H new ATOM 0 HH22 ARG A 11 3.960 -3.273 14.445 1.00 0.00 H new ATOM 223 N ALA A 12 4.563 -2.383 5.777 1.00 0.00 N ATOM 224 CA ALA A 12 4.046 -1.268 4.992 1.00 0.00 C ATOM 225 C ALA A 12 3.188 -1.789 3.856 1.00 0.00 C ATOM 226 O ALA A 12 2.298 -1.102 3.372 1.00 0.00 O ATOM 227 CB ALA A 12 5.181 -0.422 4.432 1.00 0.00 C ATOM 0 H ALA A 12 5.577 -2.484 5.742 1.00 0.00 H new ATOM 0 HA ALA A 12 3.441 -0.642 5.648 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.768 0.402 3.851 1.00 0.00 H new ATOM 0 HB2 ALA A 12 5.777 -0.024 5.253 1.00 0.00 H new ATOM 0 HB3 ALA A 12 5.812 -1.038 3.791 1.00 0.00 H new ATOM 233 N GLN A 13 3.466 -3.015 3.433 1.00 0.00 N ATOM 234 CA GLN A 13 2.685 -3.654 2.384 1.00 0.00 C ATOM 235 C GLN A 13 1.260 -3.883 2.880 1.00 0.00 C ATOM 236 O GLN A 13 0.291 -3.701 2.143 1.00 0.00 O ATOM 237 CB GLN A 13 3.338 -4.974 1.971 1.00 0.00 C ATOM 238 CG GLN A 13 2.753 -5.593 0.711 1.00 0.00 C ATOM 239 CD GLN A 13 3.564 -6.780 0.224 1.00 0.00 C ATOM 240 OE1 GLN A 13 3.631 -7.050 -0.976 1.00 0.00 O ATOM 241 NE2 GLN A 13 4.181 -7.498 1.151 1.00 0.00 N ATOM 0 H GLN A 13 4.227 -3.586 3.801 1.00 0.00 H new ATOM 0 HA GLN A 13 2.651 -3.006 1.508 1.00 0.00 H new ATOM 0 HB2 GLN A 13 4.404 -4.807 1.818 1.00 0.00 H new ATOM 0 HB3 GLN A 13 3.241 -5.686 2.791 1.00 0.00 H new ATOM 0 HG2 GLN A 13 1.729 -5.911 0.906 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.708 -4.839 -0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.099 -7.240 2.134 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.738 -8.309 0.881 1.00 0.00 H new ATOM 250 N SER A 14 1.143 -4.257 4.148 1.00 0.00 N ATOM 251 CA SER A 14 -0.158 -4.420 4.780 1.00 0.00 C ATOM 252 C SER A 14 -0.758 -3.049 5.094 1.00 0.00 C ATOM 253 O SER A 14 -1.967 -2.841 4.965 1.00 0.00 O ATOM 254 CB SER A 14 -0.021 -5.251 6.059 1.00 0.00 C ATOM 255 OG SER A 14 -1.279 -5.459 6.679 1.00 0.00 O ATOM 0 H SER A 14 1.936 -4.453 4.759 1.00 0.00 H new ATOM 0 HA SER A 14 -0.824 -4.946 4.096 1.00 0.00 H new ATOM 0 HB2 SER A 14 0.433 -6.213 5.822 1.00 0.00 H new ATOM 0 HB3 SER A 14 0.649 -4.744 6.754 1.00 0.00 H new ATOM 0 HG SER A 14 -1.159 -5.994 7.491 1.00 0.00 H new ATOM 261 N GLN A 15 0.102 -2.114 5.499 1.00 0.00 N ATOM 262 CA GLN A 15 -0.319 -0.741 5.759 1.00 0.00 C ATOM 263 C GLN A 15 -0.918 -0.133 4.492 1.00 0.00 C ATOM 264 O GLN A 15 -1.965 0.504 4.539 1.00 0.00 O ATOM 265 CB GLN A 15 0.868 0.106 6.238 1.00 0.00 C ATOM 266 CG GLN A 15 0.518 1.564 6.514 1.00 0.00 C ATOM 267 CD GLN A 15 -0.384 1.745 7.723 1.00 0.00 C ATOM 268 OE1 GLN A 15 -1.208 2.660 7.767 1.00 0.00 O ATOM 269 NE2 GLN A 15 -0.212 0.900 8.725 1.00 0.00 N ATOM 0 H GLN A 15 1.096 -2.285 5.654 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.075 -0.751 6.544 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.274 -0.338 7.147 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.655 0.068 5.485 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.438 2.129 6.667 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.027 1.985 5.637 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.481 0.155 8.651 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.772 0.993 9.572 1.00 0.00 H new ATOM 278 N GLY A 16 -0.248 -0.354 3.367 1.00 0.00 N ATOM 279 CA GLY A 16 -0.730 0.144 2.093 1.00 0.00 C ATOM 280 C GLY A 16 -2.032 -0.506 1.678 1.00 0.00 C ATOM 281 O GLY A 16 -2.887 0.134 1.074 1.00 0.00 O ATOM 0 H GLY A 16 0.628 -0.874 3.315 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.869 1.223 2.156 1.00 0.00 H new ATOM 0 HA3 GLY A 16 0.024 -0.036 1.326 1.00 0.00 H new ATOM 285 N TYR A 17 -2.186 -1.780 2.017 1.00 0.00 N ATOM 286 CA TYR A 17 -3.418 -2.502 1.734 1.00 0.00 C ATOM 287 C TYR A 17 -4.593 -1.825 2.440 1.00 0.00 C ATOM 288 O TYR A 17 -5.658 -1.632 1.858 1.00 0.00 O ATOM 289 CB TYR A 17 -3.290 -3.960 2.185 1.00 0.00 C ATOM 290 CG TYR A 17 -4.381 -4.856 1.645 1.00 0.00 C ATOM 291 CD1 TYR A 17 -5.576 -5.032 2.332 1.00 0.00 C ATOM 292 CD2 TYR A 17 -4.213 -5.516 0.435 1.00 0.00 C ATOM 293 CE1 TYR A 17 -6.576 -5.841 1.826 1.00 0.00 C ATOM 294 CE2 TYR A 17 -5.206 -6.328 -0.075 1.00 0.00 C ATOM 295 CZ TYR A 17 -6.384 -6.485 0.623 1.00 0.00 C ATOM 296 OH TYR A 17 -7.378 -7.288 0.109 1.00 0.00 O ATOM 0 H TYR A 17 -1.471 -2.334 2.489 1.00 0.00 H new ATOM 0 HA TYR A 17 -3.600 -2.487 0.659 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -2.322 -4.347 1.866 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -3.306 -3.998 3.274 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -5.726 -4.529 3.276 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -3.292 -5.392 -0.115 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -7.501 -5.967 2.369 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -5.061 -6.838 -1.016 1.00 0.00 H new ATOM 0 HH TYR A 17 -7.084 -7.666 -0.746 1.00 0.00 H new ATOM 306 N LYS A 18 -4.374 -1.450 3.695 1.00 0.00 N ATOM 307 CA LYS A 18 -5.370 -0.721 4.472 1.00 0.00 C ATOM 308 C LYS A 18 -5.463 0.727 3.994 1.00 0.00 C ATOM 309 O LYS A 18 -6.516 1.354 4.067 1.00 0.00 O ATOM 310 CB LYS A 18 -4.994 -0.757 5.956 1.00 0.00 C ATOM 311 CG LYS A 18 -5.881 0.099 6.850 1.00 0.00 C ATOM 312 CD LYS A 18 -5.346 0.150 8.273 1.00 0.00 C ATOM 313 CE LYS A 18 -5.378 -1.215 8.944 1.00 0.00 C ATOM 314 NZ LYS A 18 -4.610 -1.218 10.218 1.00 0.00 N ATOM 0 H LYS A 18 -3.508 -1.641 4.200 1.00 0.00 H new ATOM 0 HA LYS A 18 -6.341 -1.196 4.334 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.036 -1.789 6.304 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.961 -0.426 6.065 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.942 1.109 6.446 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -6.894 -0.304 6.854 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -4.322 0.525 8.262 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -5.937 0.855 8.857 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -6.412 -1.500 9.141 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -4.965 -1.963 8.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -4.654 -2.164 10.647 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -3.618 -0.970 10.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.020 -0.522 10.872 1.00 0.00 H new ATOM 328 N ALA A 19 -4.356 1.242 3.482 1.00 0.00 N ATOM 329 CA ALA A 19 -4.281 2.625 3.039 1.00 0.00 C ATOM 330 C ALA A 19 -4.998 2.803 1.713 1.00 0.00 C ATOM 331 O ALA A 19 -5.344 3.911 1.323 1.00 0.00 O ATOM 332 CB ALA A 19 -2.836 3.074 2.931 1.00 0.00 C ATOM 0 H ALA A 19 -3.490 0.717 3.362 1.00 0.00 H new ATOM 0 HA ALA A 19 -4.778 3.249 3.782 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -2.801 4.111 2.598 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -2.355 2.989 3.905 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -2.312 2.444 2.212 1.00 0.00 H new ATOM 338 N GLY A 20 -5.221 1.706 1.020 1.00 0.00 N ATOM 339 CA GLY A 20 -6.003 1.755 -0.188 1.00 0.00 C ATOM 340 C GLY A 20 -7.465 1.979 0.111 1.00 0.00 C ATOM 341 O GLY A 20 -8.214 2.470 -0.729 1.00 0.00 O ATOM 0 H GLY A 20 -4.874 0.781 1.272 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -5.635 2.556 -0.829 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.882 0.823 -0.740 1.00 0.00 H new ATOM 345 N LEU A 21 -7.864 1.613 1.321 1.00 0.00 N ATOM 346 CA LEU A 21 -9.242 1.759 1.757 1.00 0.00 C ATOM 347 C LEU A 21 -9.377 3.000 2.633 1.00 0.00 C ATOM 348 O LEU A 21 -10.243 3.848 2.422 1.00 0.00 O ATOM 349 CB LEU A 21 -9.688 0.528 2.565 1.00 0.00 C ATOM 350 CG LEU A 21 -8.804 -0.723 2.444 1.00 0.00 C ATOM 351 CD1 LEU A 21 -9.268 -1.794 3.418 1.00 0.00 C ATOM 352 CD2 LEU A 21 -8.813 -1.269 1.025 1.00 0.00 C ATOM 0 H LEU A 21 -7.244 1.209 2.023 1.00 0.00 H new ATOM 0 HA LEU A 21 -9.872 1.855 0.873 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -9.740 0.810 3.617 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -10.699 0.264 2.255 1.00 0.00 H new ATOM 0 HG LEU A 21 -7.782 -0.435 2.691 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -8.632 -2.674 3.321 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -9.205 -1.411 4.437 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -10.300 -2.065 3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -8.179 -2.154 0.972 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -9.832 -1.536 0.744 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -8.435 -0.510 0.341 1.00 0.00 H new ATOM 364 N ASN A 22 -8.490 3.093 3.612 1.00 0.00 N ATOM 365 CA ASN A 22 -8.547 4.131 4.633 1.00 0.00 C ATOM 366 C ASN A 22 -7.586 5.262 4.332 1.00 0.00 C ATOM 367 O ASN A 22 -7.868 6.422 4.630 1.00 0.00 O ATOM 368 CB ASN A 22 -8.188 3.520 5.976 1.00 0.00 C ATOM 369 CG ASN A 22 -8.292 4.502 7.132 1.00 0.00 C ATOM 370 OD1 ASN A 22 -7.352 5.246 7.417 1.00 0.00 O ATOM 371 ND2 ASN A 22 -9.414 4.486 7.832 1.00 0.00 N ATOM 0 H ASN A 22 -7.707 2.449 3.722 1.00 0.00 H new ATOM 0 HA ASN A 22 -9.557 4.539 4.650 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -8.845 2.672 6.169 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -7.171 3.131 5.930 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.522 5.103 8.637 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -10.172 3.857 7.567 1.00 0.00 H new ATOM 378 N GLY A 23 -6.457 4.925 3.727 1.00 0.00 N ATOM 379 CA GLY A 23 -5.428 5.918 3.486 1.00 0.00 C ATOM 380 C GLY A 23 -5.803 6.818 2.338 1.00 0.00 C ATOM 381 O GLY A 23 -5.151 7.832 2.096 1.00 0.00 O ATOM 0 H GLY A 23 -6.234 3.985 3.399 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.276 6.515 4.385 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.482 5.421 3.269 1.00 0.00 H new ATOM 385 N ARG A 24 -6.876 6.426 1.650 1.00 0.00 N ATOM 386 CA ARG A 24 -7.424 7.183 0.523 1.00 0.00 C ATOM 387 C ARG A 24 -6.471 7.226 -0.681 1.00 0.00 C ATOM 388 O ARG A 24 -6.731 6.605 -1.712 1.00 0.00 O ATOM 389 CB ARG A 24 -7.768 8.603 0.970 1.00 0.00 C ATOM 390 CG ARG A 24 -8.366 9.468 -0.124 1.00 0.00 C ATOM 391 CD ARG A 24 -8.368 10.930 0.280 1.00 0.00 C ATOM 392 NE ARG A 24 -7.014 11.487 0.344 1.00 0.00 N ATOM 393 CZ ARG A 24 -6.471 12.013 1.442 1.00 0.00 C ATOM 394 NH1 ARG A 24 -7.096 11.928 2.608 1.00 0.00 N ATOM 395 NH2 ARG A 24 -5.278 12.595 1.385 1.00 0.00 N ATOM 0 H ARG A 24 -7.392 5.571 1.859 1.00 0.00 H new ATOM 0 HA ARG A 24 -8.327 6.667 0.196 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -8.470 8.551 1.802 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -6.864 9.083 1.345 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -7.796 9.342 -1.045 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -9.385 9.143 -0.333 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -8.961 11.502 -0.434 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -8.849 11.036 1.252 1.00 0.00 H new ATOM 0 HE ARG A 24 -6.451 11.471 -0.506 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -7.999 11.458 2.670 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -6.674 12.333 3.444 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -4.775 12.640 0.499 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -4.866 12.996 2.227 1.00 0.00 H new ATOM 409 N SER A 25 -5.372 7.950 -0.531 1.00 0.00 N ATOM 410 CA SER A 25 -4.467 8.233 -1.638 1.00 0.00 C ATOM 411 C SER A 25 -3.125 7.511 -1.458 1.00 0.00 C ATOM 412 O SER A 25 -2.956 6.725 -0.525 1.00 0.00 O ATOM 413 CB SER A 25 -4.246 9.747 -1.728 1.00 0.00 C ATOM 414 OG SER A 25 -5.483 10.448 -1.744 1.00 0.00 O ATOM 0 H SER A 25 -5.082 8.357 0.358 1.00 0.00 H new ATOM 0 HA SER A 25 -4.916 7.868 -2.562 1.00 0.00 H new ATOM 0 HB2 SER A 25 -3.647 10.081 -0.881 1.00 0.00 H new ATOM 0 HB3 SER A 25 -3.681 9.981 -2.630 1.00 0.00 H new ATOM 0 HG SER A 25 -5.346 11.346 -2.112 1.00 0.00 H new ATOM 420 N GLN A 26 -2.166 7.804 -2.341 1.00 0.00 N ATOM 421 CA GLN A 26 -0.839 7.185 -2.284 1.00 0.00 C ATOM 422 C GLN A 26 0.092 8.137 -1.571 1.00 0.00 C ATOM 423 O GLN A 26 1.167 7.776 -1.095 1.00 0.00 O ATOM 424 CB GLN A 26 -0.304 6.908 -3.692 1.00 0.00 C ATOM 425 CG GLN A 26 -1.282 6.162 -4.583 1.00 0.00 C ATOM 426 CD GLN A 26 -0.784 5.991 -6.008 1.00 0.00 C ATOM 427 OE1 GLN A 26 -1.111 5.009 -6.675 1.00 0.00 O ATOM 428 NE2 GLN A 26 -0.008 6.943 -6.498 1.00 0.00 N ATOM 0 H GLN A 26 -2.285 8.468 -3.106 1.00 0.00 H new ATOM 0 HA GLN A 26 -0.905 6.235 -1.754 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -0.045 7.855 -4.165 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.616 6.329 -3.614 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.478 5.180 -4.153 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -2.231 6.698 -4.599 1.00 0.00 H new ATOM 0 HE21 GLN A 26 0.244 7.744 -5.919 1.00 0.00 H new ATOM 0 HE22 GLN A 26 0.338 6.877 -7.455 1.00 0.00 H new ATOM 437 N GLU A 27 -0.370 9.369 -1.514 1.00 0.00 N ATOM 438 CA GLU A 27 0.312 10.455 -0.852 1.00 0.00 C ATOM 439 C GLU A 27 0.405 10.207 0.653 1.00 0.00 C ATOM 440 O GLU A 27 1.153 10.880 1.360 1.00 0.00 O ATOM 441 CB GLU A 27 -0.455 11.745 -1.132 1.00 0.00 C ATOM 442 CG GLU A 27 -0.319 12.267 -2.560 1.00 0.00 C ATOM 443 CD GLU A 27 -0.824 11.304 -3.620 1.00 0.00 C ATOM 444 OE1 GLU A 27 -1.853 10.631 -3.388 1.00 0.00 O ATOM 445 OE2 GLU A 27 -0.201 11.227 -4.699 1.00 0.00 O ATOM 0 H GLU A 27 -1.254 9.647 -1.939 1.00 0.00 H new ATOM 0 HA GLU A 27 1.330 10.533 -1.234 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -1.511 11.578 -0.919 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -0.109 12.515 -0.443 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -0.866 13.206 -2.646 1.00 0.00 H new ATOM 0 HG3 GLU A 27 0.730 12.490 -2.756 1.00 0.00 H new ATOM 452 N ALA A 28 -0.356 9.227 1.130 1.00 0.00 N ATOM 453 CA ALA A 28 -0.370 8.878 2.542 1.00 0.00 C ATOM 454 C ALA A 28 0.740 7.892 2.885 1.00 0.00 C ATOM 455 O ALA A 28 0.733 7.306 3.961 1.00 0.00 O ATOM 456 CB ALA A 28 -1.717 8.286 2.927 1.00 0.00 C ATOM 0 H ALA A 28 -0.975 8.658 0.552 1.00 0.00 H new ATOM 0 HA ALA A 28 -0.200 9.794 3.108 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -1.712 8.030 3.986 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -2.504 9.015 2.734 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -1.902 7.388 2.337 1.00 0.00 H new ATOM 462 N CYS A 29 1.680 7.703 1.963 1.00 0.00 N ATOM 463 CA CYS A 29 2.808 6.807 2.189 1.00 0.00 C ATOM 464 C CYS A 29 3.904 7.514 2.988 1.00 0.00 C ATOM 465 O CYS A 29 4.644 8.342 2.451 1.00 0.00 O ATOM 466 CB CYS A 29 3.359 6.302 0.850 1.00 0.00 C ATOM 467 SG CYS A 29 4.772 5.181 1.000 1.00 0.00 S ATOM 0 H CYS A 29 1.682 8.160 1.051 1.00 0.00 H new ATOM 0 HA CYS A 29 2.462 5.951 2.768 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.561 5.791 0.312 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.653 7.160 0.245 1.00 0.00 H new ATOM 0 HG CYS A 29 5.764 5.806 1.562 1.00 0.00 H new ATOM 473 N PRO A 30 4.011 7.208 4.291 1.00 0.00 N ATOM 474 CA PRO A 30 4.960 7.875 5.188 1.00 0.00 C ATOM 475 C PRO A 30 6.398 7.375 5.048 1.00 0.00 C ATOM 476 O PRO A 30 7.346 8.099 5.357 1.00 0.00 O ATOM 477 CB PRO A 30 4.418 7.532 6.575 1.00 0.00 C ATOM 478 CG PRO A 30 3.754 6.211 6.399 1.00 0.00 C ATOM 479 CD PRO A 30 3.184 6.214 5.006 1.00 0.00 C ATOM 0 HA PRO A 30 5.025 8.941 4.971 1.00 0.00 H new ATOM 0 HB2 PRO A 30 5.219 7.479 7.312 1.00 0.00 H new ATOM 0 HB3 PRO A 30 3.714 8.287 6.924 1.00 0.00 H new ATOM 0 HG2 PRO A 30 4.467 5.396 6.527 1.00 0.00 H new ATOM 0 HG3 PRO A 30 2.969 6.067 7.141 1.00 0.00 H new ATOM 0 HD2 PRO A 30 3.252 5.229 4.543 1.00 0.00 H new ATOM 0 HD3 PRO A 30 2.131 6.494 5.005 1.00 0.00 H new ATOM 487 N TYR A 31 6.564 6.148 4.575 1.00 0.00 N ATOM 488 CA TYR A 31 7.880 5.515 4.547 1.00 0.00 C ATOM 489 C TYR A 31 8.534 5.662 3.186 1.00 0.00 C ATOM 490 O TYR A 31 7.856 5.508 2.182 1.00 0.00 O ATOM 491 CB TYR A 31 7.770 4.021 4.853 1.00 0.00 C ATOM 492 CG TYR A 31 7.014 3.687 6.115 1.00 0.00 C ATOM 493 CD1 TYR A 31 7.566 3.931 7.366 1.00 0.00 C ATOM 494 CD2 TYR A 31 5.757 3.101 6.055 1.00 0.00 C ATOM 495 CE1 TYR A 31 6.886 3.602 8.521 1.00 0.00 C ATOM 496 CE2 TYR A 31 5.069 2.771 7.206 1.00 0.00 C ATOM 497 CZ TYR A 31 5.638 3.023 8.436 1.00 0.00 C ATOM 498 OH TYR A 31 4.961 2.693 9.583 1.00 0.00 O ATOM 0 H TYR A 31 5.808 5.571 4.206 1.00 0.00 H new ATOM 0 HA TYR A 31 8.485 6.014 5.304 1.00 0.00 H new ATOM 0 HB2 TYR A 31 7.282 3.527 4.013 1.00 0.00 H new ATOM 0 HB3 TYR A 31 8.775 3.605 4.927 1.00 0.00 H new ATOM 0 HD1 TYR A 31 8.543 4.386 7.436 1.00 0.00 H new ATOM 0 HD2 TYR A 31 5.310 2.900 5.093 1.00 0.00 H new ATOM 0 HE1 TYR A 31 7.329 3.797 9.486 1.00 0.00 H new ATOM 0 HE2 TYR A 31 4.091 2.318 7.143 1.00 0.00 H new ATOM 0 HH TYR A 31 4.096 2.295 9.350 1.00 0.00 H new ATOM 508 N GLN A 32 9.830 6.022 3.195 1.00 0.00 N ATOM 509 CA GLN A 32 10.782 5.815 2.076 1.00 0.00 C ATOM 510 C GLN A 32 10.252 6.232 0.682 1.00 0.00 C ATOM 511 O GLN A 32 9.146 6.752 0.534 1.00 0.00 O ATOM 512 CB GLN A 32 11.226 4.340 2.111 1.00 0.00 C ATOM 513 CG GLN A 32 12.410 3.982 1.224 1.00 0.00 C ATOM 514 CD GLN A 32 13.173 2.776 1.743 1.00 0.00 C ATOM 515 OE1 GLN A 32 12.610 1.911 2.416 1.00 0.00 O ATOM 516 NE2 GLN A 32 14.457 2.707 1.427 1.00 0.00 N ATOM 0 H GLN A 32 10.261 6.477 4.000 1.00 0.00 H new ATOM 0 HA GLN A 32 11.630 6.483 2.226 1.00 0.00 H new ATOM 0 HB2 GLN A 32 11.475 4.080 3.140 1.00 0.00 H new ATOM 0 HB3 GLN A 32 10.379 3.718 1.822 1.00 0.00 H new ATOM 0 HG2 GLN A 32 12.056 3.778 0.213 1.00 0.00 H new ATOM 0 HG3 GLN A 32 13.084 4.836 1.159 1.00 0.00 H new ATOM 0 HE21 GLN A 32 14.885 3.445 0.868 1.00 0.00 H new ATOM 0 HE22 GLN A 32 15.018 1.916 1.743 1.00 0.00 H new ATOM 525 N GLN A 33 11.097 6.109 -0.339 1.00 0.00 N ATOM 526 CA GLN A 33 10.666 6.373 -1.699 1.00 0.00 C ATOM 527 C GLN A 33 10.464 5.096 -2.511 1.00 0.00 C ATOM 528 O GLN A 33 9.344 4.620 -2.656 1.00 0.00 O ATOM 529 CB GLN A 33 11.652 7.309 -2.401 1.00 0.00 C ATOM 530 CG GLN A 33 11.365 7.516 -3.883 1.00 0.00 C ATOM 531 CD GLN A 33 10.001 8.128 -4.155 1.00 0.00 C ATOM 532 OE1 GLN A 33 9.380 7.839 -5.173 1.00 0.00 O ATOM 533 NE2 GLN A 33 9.535 8.989 -3.265 1.00 0.00 N ATOM 0 H GLN A 33 12.074 5.831 -0.247 1.00 0.00 H new ATOM 0 HA GLN A 33 9.694 6.862 -1.635 1.00 0.00 H new ATOM 0 HB2 GLN A 33 11.637 8.277 -1.900 1.00 0.00 H new ATOM 0 HB3 GLN A 33 12.659 6.908 -2.289 1.00 0.00 H new ATOM 0 HG2 GLN A 33 12.135 8.160 -4.308 1.00 0.00 H new ATOM 0 HG3 GLN A 33 11.433 6.557 -4.396 1.00 0.00 H new ATOM 0 HE21 GLN A 33 10.080 9.205 -2.430 1.00 0.00 H new ATOM 0 HE22 GLN A 33 8.631 9.437 -3.414 1.00 0.00 H new ATOM 542 N VAL A 34 11.555 4.514 -2.982 1.00 0.00 N ATOM 543 CA VAL A 34 11.478 3.456 -3.980 1.00 0.00 C ATOM 544 C VAL A 34 11.009 2.145 -3.369 1.00 0.00 C ATOM 545 O VAL A 34 10.050 1.528 -3.846 1.00 0.00 O ATOM 546 CB VAL A 34 12.841 3.243 -4.670 1.00 0.00 C ATOM 547 CG1 VAL A 34 12.770 2.102 -5.667 1.00 0.00 C ATOM 548 CG2 VAL A 34 13.300 4.521 -5.351 1.00 0.00 C ATOM 0 H VAL A 34 12.503 4.754 -2.691 1.00 0.00 H new ATOM 0 HA VAL A 34 10.748 3.774 -4.724 1.00 0.00 H new ATOM 0 HB VAL A 34 13.571 2.979 -3.905 1.00 0.00 H new ATOM 0 HG11 VAL A 34 13.743 1.971 -6.140 1.00 0.00 H new ATOM 0 HG12 VAL A 34 12.492 1.184 -5.150 1.00 0.00 H new ATOM 0 HG13 VAL A 34 12.024 2.330 -6.428 1.00 0.00 H new ATOM 0 HG21 VAL A 34 14.263 4.351 -5.832 1.00 0.00 H new ATOM 0 HG22 VAL A 34 12.567 4.817 -6.101 1.00 0.00 H new ATOM 0 HG23 VAL A 34 13.400 5.313 -4.609 1.00 0.00 H new ATOM 558 N ASP A 35 11.660 1.750 -2.292 1.00 0.00 N ATOM 559 CA ASP A 35 11.381 0.462 -1.665 1.00 0.00 C ATOM 560 C ASP A 35 9.984 0.489 -1.078 1.00 0.00 C ATOM 561 O ASP A 35 9.250 -0.501 -1.111 1.00 0.00 O ATOM 562 CB ASP A 35 12.401 0.155 -0.567 1.00 0.00 C ATOM 563 CG ASP A 35 13.821 0.075 -1.087 1.00 0.00 C ATOM 564 OD1 ASP A 35 14.397 1.135 -1.411 1.00 0.00 O ATOM 565 OD2 ASP A 35 14.380 -1.043 -1.153 1.00 0.00 O ATOM 0 H ASP A 35 12.386 2.298 -1.830 1.00 0.00 H new ATOM 0 HA ASP A 35 11.452 -0.321 -2.420 1.00 0.00 H new ATOM 0 HB2 ASP A 35 12.344 0.926 0.201 1.00 0.00 H new ATOM 0 HB3 ASP A 35 12.140 -0.790 -0.090 1.00 0.00 H new ATOM 570 N ALA A 36 9.620 1.654 -0.571 1.00 0.00 N ATOM 571 CA ALA A 36 8.316 1.868 0.014 1.00 0.00 C ATOM 572 C ALA A 36 7.218 1.607 -0.992 1.00 0.00 C ATOM 573 O ALA A 36 6.316 0.832 -0.733 1.00 0.00 O ATOM 574 CB ALA A 36 8.213 3.282 0.521 1.00 0.00 C ATOM 0 H ALA A 36 10.223 2.476 -0.555 1.00 0.00 H new ATOM 0 HA ALA A 36 8.194 1.170 0.842 1.00 0.00 H new ATOM 0 HB1 ALA A 36 7.228 3.440 0.961 1.00 0.00 H new ATOM 0 HB2 ALA A 36 8.980 3.455 1.276 1.00 0.00 H new ATOM 0 HB3 ALA A 36 8.356 3.977 -0.307 1.00 0.00 H new ATOM 580 N ARG A 37 7.307 2.248 -2.144 1.00 0.00 N ATOM 581 CA ARG A 37 6.276 2.121 -3.161 1.00 0.00 C ATOM 582 C ARG A 37 6.150 0.676 -3.640 1.00 0.00 C ATOM 583 O ARG A 37 5.053 0.217 -3.961 1.00 0.00 O ATOM 584 CB ARG A 37 6.576 3.069 -4.320 1.00 0.00 C ATOM 585 CG ARG A 37 6.632 4.522 -3.873 1.00 0.00 C ATOM 586 CD ARG A 37 7.197 5.436 -4.945 1.00 0.00 C ATOM 587 NE ARG A 37 6.155 6.163 -5.666 1.00 0.00 N ATOM 588 CZ ARG A 37 5.880 7.451 -5.454 1.00 0.00 C ATOM 589 NH1 ARG A 37 6.485 8.104 -4.468 1.00 0.00 N ATOM 590 NH2 ARG A 37 4.976 8.075 -6.201 1.00 0.00 N ATOM 0 H ARG A 37 8.081 2.861 -2.399 1.00 0.00 H new ATOM 0 HA ARG A 37 5.316 2.398 -2.726 1.00 0.00 H new ATOM 0 HB2 ARG A 37 7.527 2.794 -4.776 1.00 0.00 H new ATOM 0 HB3 ARG A 37 5.810 2.956 -5.087 1.00 0.00 H new ATOM 0 HG2 ARG A 37 5.629 4.856 -3.606 1.00 0.00 H new ATOM 0 HG3 ARG A 37 7.244 4.599 -2.974 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.882 6.149 -4.486 1.00 0.00 H new ATOM 0 HD3 ARG A 37 7.779 4.845 -5.652 1.00 0.00 H new ATOM 0 HE ARG A 37 5.610 5.660 -6.367 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.159 7.621 -3.874 1.00 0.00 H new ATOM 0 HH12 ARG A 37 6.276 9.089 -4.305 1.00 0.00 H new ATOM 0 HH21 ARG A 37 4.489 7.569 -6.941 1.00 0.00 H new ATOM 0 HH22 ARG A 37 4.769 9.060 -6.035 1.00 0.00 H new ATOM 604 N SER A 38 7.262 -0.051 -3.631 1.00 0.00 N ATOM 605 CA SER A 38 7.267 -1.446 -4.047 1.00 0.00 C ATOM 606 C SER A 38 6.482 -2.299 -3.056 1.00 0.00 C ATOM 607 O SER A 38 5.843 -3.284 -3.428 1.00 0.00 O ATOM 608 CB SER A 38 8.707 -1.955 -4.160 1.00 0.00 C ATOM 609 OG SER A 38 9.471 -1.132 -5.029 1.00 0.00 O ATOM 0 H SER A 38 8.172 0.305 -3.339 1.00 0.00 H new ATOM 0 HA SER A 38 6.789 -1.521 -5.024 1.00 0.00 H new ATOM 0 HB2 SER A 38 9.168 -1.974 -3.173 1.00 0.00 H new ATOM 0 HB3 SER A 38 8.706 -2.980 -4.531 1.00 0.00 H new ATOM 0 HG SER A 38 9.636 -0.267 -4.599 1.00 0.00 H new ATOM 615 N TYR A 39 6.519 -1.907 -1.789 1.00 0.00 N ATOM 616 CA TYR A 39 5.803 -2.639 -0.758 1.00 0.00 C ATOM 617 C TYR A 39 4.445 -2.011 -0.456 1.00 0.00 C ATOM 618 O TYR A 39 3.401 -2.629 -0.667 1.00 0.00 O ATOM 619 CB TYR A 39 6.639 -2.727 0.517 1.00 0.00 C ATOM 620 CG TYR A 39 7.792 -3.697 0.411 1.00 0.00 C ATOM 621 CD1 TYR A 39 7.600 -5.056 0.626 1.00 0.00 C ATOM 622 CD2 TYR A 39 9.069 -3.258 0.094 1.00 0.00 C ATOM 623 CE1 TYR A 39 8.647 -5.949 0.525 1.00 0.00 C ATOM 624 CE2 TYR A 39 10.124 -4.146 -0.009 1.00 0.00 C ATOM 625 CZ TYR A 39 9.907 -5.487 0.209 1.00 0.00 C ATOM 626 OH TYR A 39 10.951 -6.375 0.104 1.00 0.00 O ATOM 0 H TYR A 39 7.034 -1.092 -1.454 1.00 0.00 H new ATOM 0 HA TYR A 39 5.626 -3.645 -1.137 1.00 0.00 H new ATOM 0 HB2 TYR A 39 7.027 -1.737 0.757 1.00 0.00 H new ATOM 0 HB3 TYR A 39 5.996 -3.027 1.345 1.00 0.00 H new ATOM 0 HD1 TYR A 39 6.614 -5.420 0.876 1.00 0.00 H new ATOM 0 HD2 TYR A 39 9.242 -2.205 -0.075 1.00 0.00 H new ATOM 0 HE1 TYR A 39 8.481 -7.003 0.692 1.00 0.00 H new ATOM 0 HE2 TYR A 39 11.112 -3.789 -0.259 1.00 0.00 H new ATOM 0 HH TYR A 39 11.771 -5.890 -0.126 1.00 0.00 H new ATOM 636 N TRP A 40 4.476 -0.777 0.015 1.00 0.00 N ATOM 637 CA TRP A 40 3.284 -0.061 0.444 1.00 0.00 C ATOM 638 C TRP A 40 2.299 0.118 -0.710 1.00 0.00 C ATOM 639 O TRP A 40 1.108 -0.155 -0.562 1.00 0.00 O ATOM 640 CB TRP A 40 3.697 1.301 1.022 1.00 0.00 C ATOM 641 CG TRP A 40 2.570 2.102 1.607 1.00 0.00 C ATOM 642 CD1 TRP A 40 2.180 2.130 2.914 1.00 0.00 C ATOM 643 CD2 TRP A 40 1.704 3.010 0.912 1.00 0.00 C ATOM 644 NE1 TRP A 40 1.124 2.993 3.074 1.00 0.00 N ATOM 645 CE2 TRP A 40 0.813 3.543 1.863 1.00 0.00 C ATOM 646 CE3 TRP A 40 1.592 3.422 -0.418 1.00 0.00 C ATOM 647 CZ2 TRP A 40 -0.171 4.467 1.523 1.00 0.00 C ATOM 648 CZ3 TRP A 40 0.613 4.336 -0.753 1.00 0.00 C ATOM 649 CH2 TRP A 40 -0.256 4.849 0.216 1.00 0.00 C ATOM 0 H TRP A 40 5.336 -0.237 0.112 1.00 0.00 H new ATOM 0 HA TRP A 40 2.778 -0.645 1.213 1.00 0.00 H new ATOM 0 HB2 TRP A 40 4.449 1.140 1.794 1.00 0.00 H new ATOM 0 HB3 TRP A 40 4.170 1.887 0.234 1.00 0.00 H new ATOM 0 HD1 TRP A 40 2.636 1.557 3.708 1.00 0.00 H new ATOM 0 HE1 TRP A 40 0.649 3.191 3.955 1.00 0.00 H new ATOM 0 HE3 TRP A 40 2.260 3.032 -1.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -0.843 4.867 2.267 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 0.517 4.660 -1.779 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -1.011 5.563 -0.077 1.00 0.00 H new ATOM 660 N LEU A 41 2.798 0.537 -1.871 1.00 0.00 N ATOM 661 CA LEU A 41 1.920 0.828 -2.995 1.00 0.00 C ATOM 662 C LEU A 41 1.536 -0.474 -3.693 1.00 0.00 C ATOM 663 O LEU A 41 0.533 -0.545 -4.403 1.00 0.00 O ATOM 664 CB LEU A 41 2.605 1.800 -3.962 1.00 0.00 C ATOM 665 CG LEU A 41 1.726 2.923 -4.523 1.00 0.00 C ATOM 666 CD1 LEU A 41 2.577 3.919 -5.293 1.00 0.00 C ATOM 667 CD2 LEU A 41 0.630 2.367 -5.420 1.00 0.00 C ATOM 0 H LEU A 41 3.791 0.680 -2.054 1.00 0.00 H new ATOM 0 HA LEU A 41 1.009 1.306 -2.634 1.00 0.00 H new ATOM 0 HB2 LEU A 41 3.454 2.252 -3.450 1.00 0.00 H new ATOM 0 HB3 LEU A 41 3.005 1.227 -4.798 1.00 0.00 H new ATOM 0 HG LEU A 41 1.251 3.432 -3.684 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.942 4.712 -5.687 1.00 0.00 H new ATOM 0 HD12 LEU A 41 3.325 4.350 -4.627 1.00 0.00 H new ATOM 0 HD13 LEU A 41 3.076 3.410 -6.118 1.00 0.00 H new ATOM 0 HD21 LEU A 41 0.023 3.187 -5.803 1.00 0.00 H new ATOM 0 HD22 LEU A 41 1.080 1.829 -6.254 1.00 0.00 H new ATOM 0 HD23 LEU A 41 0.001 1.687 -4.846 1.00 0.00 H new ATOM 679 N GLY A 42 2.331 -1.514 -3.460 1.00 0.00 N ATOM 680 CA GLY A 42 2.014 -2.825 -3.986 1.00 0.00 C ATOM 681 C GLY A 42 0.724 -3.357 -3.398 1.00 0.00 C ATOM 682 O GLY A 42 -0.162 -3.812 -4.127 1.00 0.00 O ATOM 0 H GLY A 42 3.191 -1.469 -2.914 1.00 0.00 H new ATOM 0 HA2 GLY A 42 1.927 -2.772 -5.071 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.829 -3.515 -3.765 1.00 0.00 H new ATOM 686 N GLY A 43 0.610 -3.283 -2.077 1.00 0.00 N ATOM 687 CA GLY A 43 -0.618 -3.684 -1.416 1.00 0.00 C ATOM 688 C GLY A 43 -1.742 -2.697 -1.669 1.00 0.00 C ATOM 689 O GLY A 43 -2.908 -3.084 -1.769 1.00 0.00 O ATOM 0 H GLY A 43 1.345 -2.953 -1.452 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -0.915 -4.672 -1.769 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -0.443 -3.768 -0.343 1.00 0.00 H new ATOM 693 N TRP A 44 -1.380 -1.421 -1.783 1.00 0.00 N ATOM 694 CA TRP A 44 -2.336 -0.357 -2.075 1.00 0.00 C ATOM 695 C TRP A 44 -3.067 -0.645 -3.385 1.00 0.00 C ATOM 696 O TRP A 44 -4.298 -0.655 -3.440 1.00 0.00 O ATOM 697 CB TRP A 44 -1.595 0.983 -2.176 1.00 0.00 C ATOM 698 CG TRP A 44 -2.484 2.187 -2.145 1.00 0.00 C ATOM 699 CD1 TRP A 44 -2.838 2.902 -1.042 1.00 0.00 C ATOM 700 CD2 TRP A 44 -3.117 2.829 -3.262 1.00 0.00 C ATOM 701 NE1 TRP A 44 -3.652 3.946 -1.396 1.00 0.00 N ATOM 702 CE2 TRP A 44 -3.838 3.926 -2.751 1.00 0.00 C ATOM 703 CE3 TRP A 44 -3.145 2.588 -4.641 1.00 0.00 C ATOM 704 CZ2 TRP A 44 -4.578 4.776 -3.567 1.00 0.00 C ATOM 705 CZ3 TRP A 44 -3.882 3.437 -5.449 1.00 0.00 C ATOM 706 CH2 TRP A 44 -4.586 4.519 -4.909 1.00 0.00 C ATOM 0 H TRP A 44 -0.419 -1.097 -1.676 1.00 0.00 H new ATOM 0 HA TRP A 44 -3.069 -0.308 -1.270 1.00 0.00 H new ATOM 0 HB2 TRP A 44 -0.882 1.052 -1.355 1.00 0.00 H new ATOM 0 HB3 TRP A 44 -1.018 0.996 -3.101 1.00 0.00 H new ATOM 0 HD1 TRP A 44 -2.523 2.679 -0.033 1.00 0.00 H new ATOM 0 HE1 TRP A 44 -4.054 4.628 -0.753 1.00 0.00 H new ATOM 0 HE3 TRP A 44 -2.602 1.756 -5.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 -5.127 5.610 -3.154 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 -3.914 3.261 -6.514 1.00 0.00 H new ATOM 0 HH2 TRP A 44 -5.148 5.165 -5.567 1.00 0.00 H new ATOM 717 N ARG A 45 -2.292 -0.899 -4.434 1.00 0.00 N ATOM 718 CA ARG A 45 -2.844 -1.169 -5.753 1.00 0.00 C ATOM 719 C ARG A 45 -3.665 -2.451 -5.763 1.00 0.00 C ATOM 720 O ARG A 45 -4.700 -2.517 -6.421 1.00 0.00 O ATOM 721 CB ARG A 45 -1.728 -1.252 -6.795 1.00 0.00 C ATOM 722 CG ARG A 45 -1.407 0.080 -7.460 1.00 0.00 C ATOM 723 CD ARG A 45 -2.566 0.556 -8.325 1.00 0.00 C ATOM 724 NE ARG A 45 -2.927 -0.434 -9.339 1.00 0.00 N ATOM 725 CZ ARG A 45 -4.120 -0.508 -9.931 1.00 0.00 C ATOM 726 NH1 ARG A 45 -5.071 0.376 -9.650 1.00 0.00 N ATOM 727 NH2 ARG A 45 -4.361 -1.469 -10.816 1.00 0.00 N ATOM 0 H ARG A 45 -1.273 -0.923 -4.393 1.00 0.00 H new ATOM 0 HA ARG A 45 -3.507 -0.342 -6.007 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -0.826 -1.636 -6.318 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -2.013 -1.971 -7.563 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -1.188 0.827 -6.697 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -0.511 -0.023 -8.072 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -3.430 0.762 -7.694 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -2.296 1.493 -8.812 1.00 0.00 H new ATOM 0 HE ARG A 45 -2.218 -1.114 -9.612 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -4.892 1.120 -8.976 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -5.980 0.310 -10.108 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -3.634 -2.148 -11.042 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -5.273 -1.527 -11.270 1.00 0.00 H new ATOM 741 N ASP A 46 -3.207 -3.461 -5.032 1.00 0.00 N ATOM 742 CA ASP A 46 -3.906 -4.744 -4.985 1.00 0.00 C ATOM 743 C ASP A 46 -5.296 -4.580 -4.385 1.00 0.00 C ATOM 744 O ASP A 46 -6.301 -4.892 -5.026 1.00 0.00 O ATOM 745 CB ASP A 46 -3.117 -5.772 -4.171 1.00 0.00 C ATOM 746 CG ASP A 46 -3.777 -7.137 -4.180 1.00 0.00 C ATOM 747 OD1 ASP A 46 -3.686 -7.834 -5.211 1.00 0.00 O ATOM 748 OD2 ASP A 46 -4.375 -7.526 -3.154 1.00 0.00 O ATOM 0 H ASP A 46 -2.360 -3.419 -4.466 1.00 0.00 H new ATOM 0 HA ASP A 46 -3.999 -5.104 -6.010 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -2.108 -5.855 -4.574 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -3.021 -5.423 -3.143 1.00 0.00 H new ATOM 753 N ALA A 47 -5.344 -4.060 -3.162 1.00 0.00 N ATOM 754 CA ALA A 47 -6.606 -3.847 -2.463 1.00 0.00 C ATOM 755 C ALA A 47 -7.543 -2.985 -3.292 1.00 0.00 C ATOM 756 O ALA A 47 -8.735 -3.279 -3.412 1.00 0.00 O ATOM 757 CB ALA A 47 -6.362 -3.194 -1.111 1.00 0.00 C ATOM 0 H ALA A 47 -4.519 -3.777 -2.633 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.074 -4.819 -2.307 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -7.314 -3.042 -0.603 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -5.726 -3.839 -0.505 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -5.870 -2.232 -1.255 1.00 0.00 H new ATOM 763 N ARG A 48 -6.986 -1.935 -3.874 1.00 0.00 N ATOM 764 CA ARG A 48 -7.760 -0.992 -4.659 1.00 0.00 C ATOM 765 C ARG A 48 -8.337 -1.668 -5.903 1.00 0.00 C ATOM 766 O ARG A 48 -9.549 -1.768 -6.051 1.00 0.00 O ATOM 767 CB ARG A 48 -6.880 0.189 -5.066 1.00 0.00 C ATOM 768 CG ARG A 48 -7.661 1.436 -5.439 1.00 0.00 C ATOM 769 CD ARG A 48 -8.344 2.039 -4.223 1.00 0.00 C ATOM 770 NE ARG A 48 -9.046 3.277 -4.549 1.00 0.00 N ATOM 771 CZ ARG A 48 -8.940 4.404 -3.846 1.00 0.00 C ATOM 772 NH1 ARG A 48 -8.191 4.445 -2.755 1.00 0.00 N ATOM 773 NH2 ARG A 48 -9.604 5.485 -4.226 1.00 0.00 N ATOM 0 H ARG A 48 -5.992 -1.715 -3.815 1.00 0.00 H new ATOM 0 HA ARG A 48 -8.588 -0.631 -4.049 1.00 0.00 H new ATOM 0 HB2 ARG A 48 -6.205 0.427 -4.244 1.00 0.00 H new ATOM 0 HB3 ARG A 48 -6.260 -0.107 -5.912 1.00 0.00 H new ATOM 0 HG2 ARG A 48 -6.989 2.170 -5.884 1.00 0.00 H new ATOM 0 HG3 ARG A 48 -8.408 1.189 -6.194 1.00 0.00 H new ATOM 0 HD2 ARG A 48 -9.051 1.319 -3.810 1.00 0.00 H new ATOM 0 HD3 ARG A 48 -7.601 2.236 -3.450 1.00 0.00 H new ATOM 0 HE ARG A 48 -9.656 3.279 -5.366 1.00 0.00 H new ATOM 0 HH11 ARG A 48 -7.691 3.611 -2.448 1.00 0.00 H new ATOM 0 HH12 ARG A 48 -8.114 5.311 -2.221 1.00 0.00 H new ATOM 0 HH21 ARG A 48 -10.196 5.454 -5.056 1.00 0.00 H new ATOM 0 HH22 ARG A 48 -9.524 6.348 -3.689 1.00 0.00 H new ATOM 787 N ASP A 49 -7.455 -2.184 -6.752 1.00 0.00 N ATOM 788 CA ASP A 49 -7.833 -2.691 -8.077 1.00 0.00 C ATOM 789 C ASP A 49 -8.754 -3.911 -7.991 1.00 0.00 C ATOM 790 O ASP A 49 -9.501 -4.202 -8.923 1.00 0.00 O ATOM 791 CB ASP A 49 -6.566 -3.050 -8.859 1.00 0.00 C ATOM 792 CG ASP A 49 -6.824 -3.357 -10.322 1.00 0.00 C ATOM 793 OD1 ASP A 49 -7.145 -2.418 -11.084 1.00 0.00 O ATOM 794 OD2 ASP A 49 -6.649 -4.522 -10.731 1.00 0.00 O ATOM 0 H ASP A 49 -6.459 -2.265 -6.547 1.00 0.00 H new ATOM 0 HA ASP A 49 -8.387 -1.905 -8.590 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -5.859 -2.223 -8.789 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -6.093 -3.914 -8.392 1.00 0.00 H new ATOM 799 N GLU A 50 -8.735 -4.585 -6.850 1.00 0.00 N ATOM 800 CA GLU A 50 -9.464 -5.839 -6.682 1.00 0.00 C ATOM 801 C GLU A 50 -10.859 -5.555 -6.155 1.00 0.00 C ATOM 802 O GLU A 50 -11.832 -6.202 -6.543 1.00 0.00 O ATOM 803 CB GLU A 50 -8.711 -6.773 -5.724 1.00 0.00 C ATOM 804 CG GLU A 50 -9.412 -8.101 -5.451 1.00 0.00 C ATOM 805 CD GLU A 50 -9.633 -8.931 -6.701 1.00 0.00 C ATOM 806 OE1 GLU A 50 -8.652 -9.195 -7.426 1.00 0.00 O ATOM 807 OE2 GLU A 50 -10.789 -9.333 -6.955 1.00 0.00 O ATOM 0 H GLU A 50 -8.221 -4.285 -6.022 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.544 -6.334 -7.650 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -7.723 -6.977 -6.137 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -8.560 -6.255 -4.777 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.819 -8.677 -4.741 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -10.374 -7.905 -4.978 1.00 0.00 H new ATOM 814 N LYS A 51 -10.967 -4.550 -5.304 1.00 0.00 N ATOM 815 CA LYS A 51 -12.248 -4.196 -4.729 1.00 0.00 C ATOM 816 C LYS A 51 -12.915 -3.180 -5.625 1.00 0.00 C ATOM 817 O LYS A 51 -14.082 -2.833 -5.457 1.00 0.00 O ATOM 818 CB LYS A 51 -12.068 -3.651 -3.313 1.00 0.00 C ATOM 819 CG LYS A 51 -11.594 -4.707 -2.331 1.00 0.00 C ATOM 820 CD LYS A 51 -11.414 -4.143 -0.932 1.00 0.00 C ATOM 821 CE LYS A 51 -11.161 -5.246 0.091 1.00 0.00 C ATOM 822 NZ LYS A 51 -9.983 -6.090 -0.259 1.00 0.00 N ATOM 0 H LYS A 51 -10.186 -3.969 -4.998 1.00 0.00 H new ATOM 0 HA LYS A 51 -12.880 -5.081 -4.657 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -11.350 -2.832 -3.333 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -13.014 -3.237 -2.965 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -12.314 -5.525 -2.302 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -10.649 -5.126 -2.677 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.579 -3.443 -0.926 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -12.304 -3.581 -0.649 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.004 -4.798 1.072 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -12.046 -5.877 0.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.399 -6.240 0.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -10.309 -7.009 -0.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.418 -5.611 -0.989 1.00 0.00 H new ATOM 836 N GLN A 52 -12.142 -2.723 -6.593 1.00 0.00 N ATOM 837 CA GLN A 52 -12.626 -1.760 -7.571 1.00 0.00 C ATOM 838 C GLN A 52 -13.087 -2.479 -8.835 1.00 0.00 C ATOM 839 O GLN A 52 -14.269 -2.466 -9.179 1.00 0.00 O ATOM 840 CB GLN A 52 -11.512 -0.762 -7.890 1.00 0.00 C ATOM 841 CG GLN A 52 -11.995 0.578 -8.443 1.00 0.00 C ATOM 842 CD GLN A 52 -12.481 0.505 -9.881 1.00 0.00 C ATOM 843 OE1 GLN A 52 -11.997 -0.307 -10.674 1.00 0.00 O ATOM 844 NE2 GLN A 52 -13.429 1.360 -10.229 1.00 0.00 N ATOM 0 H GLN A 52 -11.170 -3.004 -6.725 1.00 0.00 H new ATOM 0 HA GLN A 52 -13.479 -1.220 -7.160 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -10.936 -0.579 -6.983 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -10.833 -1.215 -8.613 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -12.803 0.951 -7.814 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -11.182 1.302 -8.380 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -13.802 2.015 -9.542 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -13.787 1.364 -11.184 1.00 0.00 H new ATOM 853 N SER A 53 -12.151 -3.133 -9.503 1.00 0.00 N ATOM 854 CA SER A 53 -12.425 -3.769 -10.783 1.00 0.00 C ATOM 855 C SER A 53 -12.890 -5.213 -10.605 1.00 0.00 C ATOM 856 O SER A 53 -13.085 -5.934 -11.584 1.00 0.00 O ATOM 857 CB SER A 53 -11.179 -3.708 -11.667 1.00 0.00 C ATOM 858 OG SER A 53 -10.785 -2.361 -11.882 1.00 0.00 O ATOM 0 H SER A 53 -11.190 -3.238 -9.179 1.00 0.00 H new ATOM 0 HA SER A 53 -13.236 -3.225 -11.268 1.00 0.00 H new ATOM 0 HB2 SER A 53 -10.365 -4.260 -11.197 1.00 0.00 H new ATOM 0 HB3 SER A 53 -11.381 -4.191 -12.623 1.00 0.00 H new ATOM 0 HG SER A 53 -11.477 -1.759 -11.538 1.00 0.00 H new ATOM 864 N GLY A 54 -13.086 -5.626 -9.356 1.00 0.00 N ATOM 865 CA GLY A 54 -13.600 -6.959 -9.085 1.00 0.00 C ATOM 866 C GLY A 54 -14.988 -7.162 -9.661 1.00 0.00 C ATOM 867 O GLY A 54 -15.393 -8.289 -9.953 1.00 0.00 O ATOM 0 H GLY A 54 -12.899 -5.063 -8.527 1.00 0.00 H new ATOM 0 HA2 GLY A 54 -12.921 -7.701 -9.505 1.00 0.00 H new ATOM 0 HA3 GLY A 54 -13.627 -7.125 -8.008 1.00 0.00 H new ATOM 871 N LEU A 55 -15.719 -6.069 -9.826 1.00 0.00 N ATOM 872 CA LEU A 55 -17.048 -6.115 -10.412 1.00 0.00 C ATOM 873 C LEU A 55 -17.074 -5.417 -11.758 1.00 0.00 C ATOM 874 O LEU A 55 -18.136 -5.035 -12.251 1.00 0.00 O ATOM 875 CB LEU A 55 -18.071 -5.481 -9.479 1.00 0.00 C ATOM 876 CG LEU A 55 -17.629 -4.187 -8.785 1.00 0.00 C ATOM 877 CD1 LEU A 55 -17.769 -2.984 -9.710 1.00 0.00 C ATOM 878 CD2 LEU A 55 -18.425 -3.982 -7.511 1.00 0.00 C ATOM 0 H LEU A 55 -15.410 -5.134 -9.560 1.00 0.00 H new ATOM 0 HA LEU A 55 -17.308 -7.163 -10.560 1.00 0.00 H new ATOM 0 HB2 LEU A 55 -18.976 -5.274 -10.050 1.00 0.00 H new ATOM 0 HB3 LEU A 55 -18.337 -6.209 -8.713 1.00 0.00 H new ATOM 0 HG LEU A 55 -16.574 -4.281 -8.529 1.00 0.00 H new ATOM 0 HD11 LEU A 55 -17.447 -2.083 -9.187 1.00 0.00 H new ATOM 0 HD12 LEU A 55 -17.149 -3.131 -10.594 1.00 0.00 H new ATOM 0 HD13 LEU A 55 -18.811 -2.876 -10.011 1.00 0.00 H new ATOM 0 HD21 LEU A 55 -18.104 -3.060 -7.026 1.00 0.00 H new ATOM 0 HD22 LEU A 55 -19.486 -3.914 -7.752 1.00 0.00 H new ATOM 0 HD23 LEU A 55 -18.258 -4.823 -6.839 1.00 0.00 H new ATOM 890 N TYR A 56 -15.905 -5.257 -12.355 1.00 0.00 N ATOM 891 CA TYR A 56 -15.797 -4.658 -13.680 1.00 0.00 C ATOM 892 C TYR A 56 -16.250 -5.664 -14.739 1.00 0.00 C ATOM 893 O TYR A 56 -15.519 -5.990 -15.675 1.00 0.00 O ATOM 894 CB TYR A 56 -14.358 -4.194 -13.942 1.00 0.00 C ATOM 895 CG TYR A 56 -14.205 -3.276 -15.138 1.00 0.00 C ATOM 896 CD1 TYR A 56 -14.607 -1.947 -15.074 1.00 0.00 C ATOM 897 CD2 TYR A 56 -13.655 -3.737 -16.327 1.00 0.00 C ATOM 898 CE1 TYR A 56 -14.463 -1.105 -16.162 1.00 0.00 C ATOM 899 CE2 TYR A 56 -13.508 -2.901 -17.417 1.00 0.00 C ATOM 900 CZ TYR A 56 -13.914 -1.587 -17.330 1.00 0.00 C ATOM 901 OH TYR A 56 -13.770 -0.754 -18.417 1.00 0.00 O ATOM 0 H TYR A 56 -15.013 -5.534 -11.944 1.00 0.00 H new ATOM 0 HA TYR A 56 -16.445 -3.783 -13.732 1.00 0.00 H new ATOM 0 HB2 TYR A 56 -13.988 -3.680 -13.055 1.00 0.00 H new ATOM 0 HB3 TYR A 56 -13.727 -5.071 -14.089 1.00 0.00 H new ATOM 0 HD1 TYR A 56 -15.039 -1.566 -14.160 1.00 0.00 H new ATOM 0 HD2 TYR A 56 -13.337 -4.766 -16.401 1.00 0.00 H new ATOM 0 HE1 TYR A 56 -14.779 -0.075 -16.096 1.00 0.00 H new ATOM 0 HE2 TYR A 56 -13.077 -3.276 -18.333 1.00 0.00 H new ATOM 0 HH TYR A 56 -13.366 -1.251 -19.159 1.00 0.00 H new ATOM 911 N LYS A 57 -17.465 -6.173 -14.557 1.00 0.00 N ATOM 912 CA LYS A 57 -18.052 -7.138 -15.481 1.00 0.00 C ATOM 913 C LYS A 57 -19.528 -7.348 -15.154 1.00 0.00 C ATOM 914 O LYS A 57 -20.359 -7.494 -16.051 1.00 0.00 O ATOM 915 CB LYS A 57 -17.297 -8.476 -15.426 1.00 0.00 C ATOM 916 CG LYS A 57 -17.240 -9.096 -14.037 1.00 0.00 C ATOM 917 CD LYS A 57 -16.458 -10.399 -14.026 1.00 0.00 C ATOM 918 CE LYS A 57 -15.001 -10.189 -14.410 1.00 0.00 C ATOM 919 NZ LYS A 57 -14.201 -11.429 -14.244 1.00 0.00 N ATOM 0 H LYS A 57 -18.067 -5.930 -13.770 1.00 0.00 H new ATOM 0 HA LYS A 57 -17.968 -6.741 -16.493 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -17.775 -9.180 -16.108 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -16.280 -8.323 -15.787 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -16.780 -8.391 -13.344 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -18.253 -9.279 -13.680 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -16.511 -10.846 -13.033 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -16.918 -11.104 -14.718 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -14.943 -9.855 -15.446 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -14.574 -9.396 -13.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -13.214 -11.245 -14.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -14.235 -11.734 -13.250 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -14.593 -12.178 -14.850 1.00 0.00 H new ATOM 933 N LEU A 58 -19.838 -7.349 -13.862 1.00 0.00 N ATOM 934 CA LEU A 58 -21.197 -7.540 -13.382 1.00 0.00 C ATOM 935 C LEU A 58 -21.285 -7.063 -11.942 1.00 0.00 C ATOM 936 O LEU A 58 -20.264 -6.769 -11.322 1.00 0.00 O ATOM 937 CB LEU A 58 -21.604 -9.017 -13.494 1.00 0.00 C ATOM 938 CG LEU A 58 -23.038 -9.362 -13.077 1.00 0.00 C ATOM 939 CD1 LEU A 58 -24.043 -8.642 -13.967 1.00 0.00 C ATOM 940 CD2 LEU A 58 -23.257 -10.866 -13.129 1.00 0.00 C ATOM 0 H LEU A 58 -19.151 -7.217 -13.119 1.00 0.00 H new ATOM 0 HA LEU A 58 -21.886 -6.959 -13.995 1.00 0.00 H new ATOM 0 HB2 LEU A 58 -21.463 -9.333 -14.528 1.00 0.00 H new ATOM 0 HB3 LEU A 58 -20.920 -9.607 -12.885 1.00 0.00 H new ATOM 0 HG LEU A 58 -23.190 -9.026 -12.051 1.00 0.00 H new ATOM 0 HD11 LEU A 58 -25.055 -8.900 -13.655 1.00 0.00 H new ATOM 0 HD12 LEU A 58 -23.900 -7.565 -13.880 1.00 0.00 H new ATOM 0 HD13 LEU A 58 -23.894 -8.945 -15.003 1.00 0.00 H new ATOM 0 HD21 LEU A 58 -24.280 -11.095 -12.830 1.00 0.00 H new ATOM 0 HD22 LEU A 58 -23.087 -11.224 -14.145 1.00 0.00 H new ATOM 0 HD23 LEU A 58 -22.561 -11.359 -12.450 1.00 0.00 H new ATOM 952 N GLU A 59 -22.497 -6.985 -11.425 1.00 0.00 N ATOM 953 CA GLU A 59 -22.735 -6.498 -10.069 1.00 0.00 C ATOM 954 C GLU A 59 -22.038 -7.376 -9.032 1.00 0.00 C ATOM 955 O GLU A 59 -21.527 -6.883 -8.026 1.00 0.00 O ATOM 956 CB GLU A 59 -24.236 -6.459 -9.779 1.00 0.00 C ATOM 957 CG GLU A 59 -24.574 -5.933 -8.395 1.00 0.00 C ATOM 958 CD GLU A 59 -26.047 -6.037 -8.079 1.00 0.00 C ATOM 959 OE1 GLU A 59 -26.824 -5.180 -8.547 1.00 0.00 O ATOM 960 OE2 GLU A 59 -26.443 -6.983 -7.370 1.00 0.00 O ATOM 0 H GLU A 59 -23.344 -7.255 -11.926 1.00 0.00 H new ATOM 0 HA GLU A 59 -22.322 -5.492 -10.001 1.00 0.00 H new ATOM 0 HB2 GLU A 59 -24.726 -5.834 -10.526 1.00 0.00 H new ATOM 0 HB3 GLU A 59 -24.645 -7.464 -9.887 1.00 0.00 H new ATOM 0 HG2 GLU A 59 -24.006 -6.490 -7.650 1.00 0.00 H new ATOM 0 HG3 GLU A 59 -24.263 -4.891 -8.320 1.00 0.00 H new ATOM 967 N HIS A 60 -22.016 -8.674 -9.281 1.00 0.00 N ATOM 968 CA HIS A 60 -21.470 -9.614 -8.314 1.00 0.00 C ATOM 969 C HIS A 60 -20.071 -10.060 -8.704 1.00 0.00 C ATOM 970 O HIS A 60 -19.770 -10.252 -9.883 1.00 0.00 O ATOM 971 CB HIS A 60 -22.374 -10.840 -8.177 1.00 0.00 C ATOM 972 CG HIS A 60 -23.721 -10.534 -7.601 1.00 0.00 C ATOM 973 ND1 HIS A 60 -24.836 -11.303 -7.852 1.00 0.00 N ATOM 974 CD2 HIS A 60 -24.132 -9.537 -6.783 1.00 0.00 C ATOM 975 CE1 HIS A 60 -25.873 -10.790 -7.221 1.00 0.00 C ATOM 976 NE2 HIS A 60 -25.473 -9.720 -6.563 1.00 0.00 N ATOM 0 H HIS A 60 -22.367 -9.100 -10.139 1.00 0.00 H new ATOM 0 HA HIS A 60 -21.418 -9.097 -7.356 1.00 0.00 H new ATOM 0 HB2 HIS A 60 -22.504 -11.296 -9.158 1.00 0.00 H new ATOM 0 HB3 HIS A 60 -21.878 -11.577 -7.546 1.00 0.00 H new ATOM 0 HD2 HIS A 60 -23.518 -8.745 -6.379 1.00 0.00 H new ATOM 0 HE1 HIS A 60 -26.880 -11.180 -7.240 1.00 0.00 H new ATOM 0 HE2 HIS A 60 -26.065 -9.125 -5.984 1.00 0.00 H new TER 985 HIS A 60