USER MOD reduce.3.24.130724 H: found=0, std=0, add=460, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 452 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 27 CYS SG : rot -39:sc= 0.853 USER MOD Set 1.2: A 30 CYS SG : rot -33:sc= 1.18 USER MOD Set 1.3: A 33 CYS SG : rot -21:sc= 1.28 USER MOD Set 1.4: A 49 CYS SG : rot 35:sc= 0.874 USER MOD Set 2.1: A 15 CYS SG : rot -26:sc= 1.6 USER MOD Set 2.2: A 18 CYS SG : rot -51:sc= 0.907 USER MOD Set 2.3: A 21 CYS SG : rot -36:sc= 1.84 USER MOD Set 2.4: A 54 CYS SG : rot 36:sc= 0.719 USER MOD Single : A 1 GLY N :NH3+ -125:sc= 0.111 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= 0 K(o=0,f=-0.69) USER MOD Single : A 9 MET CE :methyl 164:sc= -0.0782 (180deg=-0.486) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= 0.241 K(o=0.24,f=-0.75) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.0108 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= -0.356 USER MOD Single : A 48 LYS NZ :NH3+ -178:sc= 1.23 (180deg=1.14) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -21.033 -14.604 8.064 1.00 17.98 N ATOM 2 CA GLY A 1 -19.609 -14.627 7.658 1.00 17.73 C ATOM 3 C GLY A 1 -18.856 -13.433 8.203 1.00 17.26 C ATOM 4 O GLY A 1 -19.474 -12.494 8.704 1.00 17.17 O ATOM 0 H1 GLY A 1 -21.272 -15.496 8.542 1.00 17.98 H new ATOM 0 H2 GLY A 1 -21.196 -13.808 8.713 1.00 17.98 H new ATOM 0 H3 GLY A 1 -21.632 -14.492 7.222 1.00 17.98 H new ATOM 0 HA2 GLY A 1 -19.143 -15.546 8.015 1.00 17.73 H new ATOM 0 HA3 GLY A 1 -19.540 -14.636 6.570 1.00 17.73 H new ATOM 10 N PRO A 2 -17.514 -13.446 8.131 1.00 17.10 N ATOM 11 CA PRO A 2 -16.678 -12.350 8.635 1.00 16.81 C ATOM 12 C PRO A 2 -16.985 -11.021 7.950 1.00 16.40 C ATOM 13 O PRO A 2 -17.031 -9.973 8.596 1.00 16.23 O ATOM 14 CB PRO A 2 -15.246 -12.798 8.312 1.00 16.96 C ATOM 15 CG PRO A 2 -15.390 -13.870 7.284 1.00 17.19 C ATOM 16 CD PRO A 2 -16.704 -14.536 7.567 1.00 17.34 C ATOM 0 HA PRO A 2 -16.850 -12.172 9.697 1.00 16.81 H new ATOM 0 HB2 PRO A 2 -14.650 -11.968 7.933 1.00 16.96 H new ATOM 0 HB3 PRO A 2 -14.741 -13.172 9.202 1.00 16.96 H new ATOM 0 HG2 PRO A 2 -15.373 -13.451 6.278 1.00 17.19 H new ATOM 0 HG3 PRO A 2 -14.569 -14.584 7.346 1.00 17.19 H new ATOM 0 HD2 PRO A 2 -17.152 -14.945 6.661 1.00 17.34 H new ATOM 0 HD3 PRO A 2 -16.594 -15.362 8.269 1.00 17.34 H new ATOM 24 N LEU A 3 -17.200 -11.068 6.644 1.00 16.40 N ATOM 25 CA LEU A 3 -17.509 -9.869 5.882 1.00 16.19 C ATOM 26 C LEU A 3 -18.980 -9.858 5.493 1.00 15.68 C ATOM 27 O LEU A 3 -19.359 -10.371 4.436 1.00 15.79 O ATOM 28 CB LEU A 3 -16.633 -9.779 4.628 1.00 16.65 C ATOM 29 CG LEU A 3 -15.128 -9.652 4.886 1.00 17.01 C ATOM 30 CD1 LEU A 3 -14.361 -9.629 3.574 1.00 17.40 C ATOM 31 CD2 LEU A 3 -14.825 -8.402 5.701 1.00 17.47 C ATOM 0 H LEU A 3 -17.166 -11.924 6.090 1.00 16.40 H new ATOM 0 HA LEU A 3 -17.301 -9.003 6.510 1.00 16.19 H new ATOM 0 HB2 LEU A 3 -16.807 -10.667 4.020 1.00 16.65 H new ATOM 0 HB3 LEU A 3 -16.957 -8.921 4.040 1.00 16.65 H new ATOM 0 HG LEU A 3 -14.806 -10.522 5.459 1.00 17.01 H new ATOM 0 HD11 LEU A 3 -13.294 -9.538 3.778 1.00 17.40 H new ATOM 0 HD12 LEU A 3 -14.549 -10.553 3.027 1.00 17.40 H new ATOM 0 HD13 LEU A 3 -14.689 -8.779 2.975 1.00 17.40 H new ATOM 0 HD21 LEU A 3 -13.751 -8.331 5.873 1.00 17.47 H new ATOM 0 HD22 LEU A 3 -15.164 -7.521 5.156 1.00 17.47 H new ATOM 0 HD23 LEU A 3 -15.343 -8.458 6.659 1.00 17.47 H new ATOM 43 N GLY A 4 -19.804 -9.290 6.363 1.00 15.28 N ATOM 44 CA GLY A 4 -21.217 -9.167 6.073 1.00 14.93 C ATOM 45 C GLY A 4 -21.469 -8.144 4.989 1.00 14.11 C ATOM 46 O GLY A 4 -22.108 -8.440 3.978 1.00 13.97 O ATOM 0 H GLY A 4 -19.518 -8.912 7.266 1.00 15.28 H new ATOM 0 HA2 GLY A 4 -21.612 -10.134 5.762 1.00 14.93 H new ATOM 0 HA3 GLY A 4 -21.752 -8.880 6.978 1.00 14.93 H new ATOM 50 N SER A 5 -20.943 -6.947 5.193 1.00 13.75 N ATOM 51 CA SER A 5 -21.034 -5.889 4.203 1.00 13.10 C ATOM 52 C SER A 5 -19.889 -6.013 3.206 1.00 12.39 C ATOM 53 O SER A 5 -18.786 -5.523 3.446 1.00 12.20 O ATOM 54 CB SER A 5 -20.998 -4.523 4.890 1.00 13.37 C ATOM 55 OG SER A 5 -22.090 -4.373 5.783 1.00 13.77 O ATOM 0 H SER A 5 -20.445 -6.684 6.043 1.00 13.75 H new ATOM 0 HA SER A 5 -21.978 -5.982 3.666 1.00 13.10 H new ATOM 0 HB2 SER A 5 -20.060 -4.411 5.435 1.00 13.37 H new ATOM 0 HB3 SER A 5 -21.027 -3.734 4.139 1.00 13.37 H new ATOM 0 HG SER A 5 -22.044 -3.493 6.211 1.00 13.77 H new ATOM 61 N GLU A 6 -20.148 -6.681 2.091 1.00 12.18 N ATOM 62 CA GLU A 6 -19.104 -6.947 1.112 1.00 11.72 C ATOM 63 C GLU A 6 -19.169 -5.969 -0.058 1.00 10.78 C ATOM 64 O GLU A 6 -18.692 -6.260 -1.157 1.00 10.60 O ATOM 65 CB GLU A 6 -19.189 -8.396 0.624 1.00 12.11 C ATOM 66 CG GLU A 6 -20.560 -8.804 0.115 1.00 12.47 C ATOM 67 CD GLU A 6 -20.635 -10.281 -0.202 1.00 12.75 C ATOM 68 OE1 GLU A 6 -20.332 -10.661 -1.351 1.00 12.98 O ATOM 69 OE2 GLU A 6 -21.011 -11.071 0.689 1.00 12.91 O ATOM 0 H GLU A 6 -21.067 -7.047 1.842 1.00 12.18 H new ATOM 0 HA GLU A 6 -18.140 -6.802 1.600 1.00 11.72 H new ATOM 0 HB2 GLU A 6 -18.460 -8.542 -0.173 1.00 12.11 H new ATOM 0 HB3 GLU A 6 -18.905 -9.060 1.441 1.00 12.11 H new ATOM 0 HG2 GLU A 6 -21.312 -8.556 0.864 1.00 12.47 H new ATOM 0 HG3 GLU A 6 -20.799 -8.229 -0.780 1.00 12.47 H new ATOM 76 N GLN A 7 -19.757 -4.805 0.182 1.00 10.39 N ATOM 77 CA GLN A 7 -19.761 -3.735 -0.805 1.00 9.65 C ATOM 78 C GLN A 7 -18.767 -2.656 -0.394 1.00 9.04 C ATOM 79 O GLN A 7 -19.065 -1.461 -0.416 1.00 9.07 O ATOM 80 CB GLN A 7 -21.161 -3.140 -0.962 1.00 9.91 C ATOM 81 CG GLN A 7 -22.190 -4.142 -1.456 1.00 10.36 C ATOM 82 CD GLN A 7 -23.590 -3.569 -1.513 1.00 10.71 C ATOM 83 OE1 GLN A 7 -23.956 -2.699 -0.723 1.00 10.95 O ATOM 84 NE2 GLN A 7 -24.387 -4.052 -2.451 1.00 10.97 N ATOM 0 H GLN A 7 -20.238 -4.578 1.053 1.00 10.39 H new ATOM 0 HA GLN A 7 -19.464 -4.148 -1.769 1.00 9.65 H new ATOM 0 HB2 GLN A 7 -21.487 -2.739 -0.002 1.00 9.91 H new ATOM 0 HB3 GLN A 7 -21.116 -2.303 -1.659 1.00 9.91 H new ATOM 0 HG2 GLN A 7 -21.904 -4.489 -2.449 1.00 10.36 H new ATOM 0 HG3 GLN A 7 -22.186 -5.013 -0.800 1.00 10.36 H new ATOM 0 HE21 GLN A 7 -24.047 -4.773 -3.087 1.00 10.97 H new ATOM 0 HE22 GLN A 7 -25.342 -3.704 -2.538 1.00 10.97 H new ATOM 93 N ARG A 8 -17.583 -3.093 0.003 1.00 8.75 N ATOM 94 CA ARG A 8 -16.533 -2.180 0.418 1.00 8.41 C ATOM 95 C ARG A 8 -15.429 -2.148 -0.628 1.00 7.82 C ATOM 96 O ARG A 8 -14.354 -2.711 -0.423 1.00 7.93 O ATOM 97 CB ARG A 8 -15.943 -2.605 1.766 1.00 8.81 C ATOM 98 CG ARG A 8 -16.966 -2.765 2.880 1.00 9.15 C ATOM 99 CD ARG A 8 -17.723 -1.476 3.149 1.00 9.67 C ATOM 100 NE ARG A 8 -18.569 -1.589 4.336 1.00 10.26 N ATOM 101 CZ ARG A 8 -19.725 -0.945 4.501 1.00 10.93 C ATOM 102 NH1 ARG A 8 -20.186 -0.138 3.551 1.00 11.11 N ATOM 103 NH2 ARG A 8 -20.415 -1.101 5.623 1.00 11.60 N ATOM 0 H ARG A 8 -17.325 -4.079 0.046 1.00 8.75 H new ATOM 0 HA ARG A 8 -16.968 -1.186 0.523 1.00 8.41 H new ATOM 0 HB2 ARG A 8 -15.416 -3.550 1.636 1.00 8.81 H new ATOM 0 HB3 ARG A 8 -15.203 -1.866 2.073 1.00 8.81 H new ATOM 0 HG2 ARG A 8 -17.672 -3.551 2.613 1.00 9.15 H new ATOM 0 HG3 ARG A 8 -16.462 -3.086 3.792 1.00 9.15 H new ATOM 0 HD2 ARG A 8 -17.015 -0.658 3.282 1.00 9.67 H new ATOM 0 HD3 ARG A 8 -18.339 -1.227 2.285 1.00 9.67 H new ATOM 0 HE ARG A 8 -18.254 -2.201 5.088 1.00 10.26 H new ATOM 0 HH11 ARG A 8 -19.655 -0.009 2.690 1.00 11.11 H new ATOM 0 HH12 ARG A 8 -21.071 0.352 3.683 1.00 11.11 H new ATOM 0 HH21 ARG A 8 -20.061 -1.713 6.358 1.00 11.60 H new ATOM 0 HH22 ARG A 8 -21.299 -0.609 5.750 1.00 11.60 H new ATOM 117 N MET A 9 -15.696 -1.502 -1.751 1.00 7.48 N ATOM 118 CA MET A 9 -14.701 -1.394 -2.805 1.00 7.21 C ATOM 119 C MET A 9 -13.662 -0.357 -2.414 1.00 6.19 C ATOM 120 O MET A 9 -14.010 0.778 -2.086 1.00 6.29 O ATOM 121 CB MET A 9 -15.356 -1.018 -4.136 1.00 8.00 C ATOM 122 CG MET A 9 -14.393 -1.016 -5.313 1.00 8.69 C ATOM 123 SD MET A 9 -15.205 -0.637 -6.879 1.00 9.57 S ATOM 124 CE MET A 9 -15.774 1.036 -6.579 1.00 10.21 C ATOM 0 H MET A 9 -16.586 -1.048 -1.956 1.00 7.48 H new ATOM 0 HA MET A 9 -14.215 -2.361 -2.933 1.00 7.21 H new ATOM 0 HB2 MET A 9 -16.166 -1.717 -4.342 1.00 8.00 H new ATOM 0 HB3 MET A 9 -15.804 -0.029 -4.043 1.00 8.00 H new ATOM 0 HG2 MET A 9 -13.605 -0.285 -5.131 1.00 8.69 H new ATOM 0 HG3 MET A 9 -13.912 -1.992 -5.385 1.00 8.69 H new ATOM 0 HE1 MET A 9 -16.037 1.506 -7.527 1.00 10.21 H new ATOM 0 HE2 MET A 9 -16.650 1.012 -5.931 1.00 10.21 H new ATOM 0 HE3 MET A 9 -14.982 1.609 -6.097 1.00 10.21 H new ATOM 134 N PHE A 10 -12.397 -0.770 -2.438 1.00 5.50 N ATOM 135 CA PHE A 10 -11.282 0.059 -1.991 1.00 4.63 C ATOM 136 C PHE A 10 -11.365 0.304 -0.487 1.00 4.67 C ATOM 137 O PHE A 10 -11.891 1.323 -0.037 1.00 4.98 O ATOM 138 CB PHE A 10 -11.231 1.400 -2.736 1.00 4.51 C ATOM 139 CG PHE A 10 -10.991 1.278 -4.215 1.00 4.90 C ATOM 140 CD1 PHE A 10 -9.776 0.819 -4.699 1.00 5.06 C ATOM 141 CD2 PHE A 10 -11.982 1.618 -5.121 1.00 5.56 C ATOM 142 CE1 PHE A 10 -9.555 0.701 -6.058 1.00 5.85 C ATOM 143 CE2 PHE A 10 -11.766 1.503 -6.481 1.00 6.28 C ATOM 144 CZ PHE A 10 -10.544 1.063 -6.950 1.00 6.41 C ATOM 0 H PHE A 10 -12.116 -1.693 -2.769 1.00 5.50 H new ATOM 0 HA PHE A 10 -10.365 -0.485 -2.217 1.00 4.63 H new ATOM 0 HB2 PHE A 10 -12.171 1.928 -2.575 1.00 4.51 H new ATOM 0 HB3 PHE A 10 -10.442 2.014 -2.301 1.00 4.51 H new ATOM 0 HD1 PHE A 10 -8.993 0.550 -4.006 1.00 5.06 H new ATOM 0 HD2 PHE A 10 -12.935 1.977 -4.760 1.00 5.56 H new ATOM 0 HE1 PHE A 10 -8.610 0.326 -6.422 1.00 5.85 H new ATOM 0 HE2 PHE A 10 -12.552 1.757 -7.177 1.00 6.28 H new ATOM 0 HZ PHE A 10 -10.363 1.002 -8.013 1.00 6.41 H new ATOM 154 N LYS A 11 -10.848 -0.639 0.288 1.00 4.87 N ATOM 155 CA LYS A 11 -10.815 -0.502 1.741 1.00 5.41 C ATOM 156 C LYS A 11 -9.628 -1.256 2.324 1.00 5.00 C ATOM 157 O LYS A 11 -9.009 -0.810 3.291 1.00 5.52 O ATOM 158 CB LYS A 11 -12.117 -1.006 2.377 1.00 6.37 C ATOM 159 CG LYS A 11 -12.115 -0.910 3.897 1.00 7.03 C ATOM 160 CD LYS A 11 -13.420 -1.390 4.505 1.00 8.06 C ATOM 161 CE LYS A 11 -13.341 -1.404 6.025 1.00 8.85 C ATOM 162 NZ LYS A 11 -14.627 -1.807 6.651 1.00 9.52 N ATOM 0 H LYS A 11 -10.445 -1.508 -0.063 1.00 4.87 H new ATOM 0 HA LYS A 11 -10.709 0.559 1.970 1.00 5.41 H new ATOM 0 HB2 LYS A 11 -12.954 -0.429 1.983 1.00 6.37 H new ATOM 0 HB3 LYS A 11 -12.280 -2.043 2.085 1.00 6.37 H new ATOM 0 HG2 LYS A 11 -11.291 -1.502 4.295 1.00 7.03 H new ATOM 0 HG3 LYS A 11 -11.937 0.124 4.194 1.00 7.03 H new ATOM 0 HD2 LYS A 11 -14.235 -0.740 4.186 1.00 8.06 H new ATOM 0 HD3 LYS A 11 -13.649 -2.391 4.140 1.00 8.06 H new ATOM 0 HE2 LYS A 11 -12.555 -2.090 6.340 1.00 8.85 H new ATOM 0 HE3 LYS A 11 -13.060 -0.413 6.382 1.00 8.85 H new ATOM 0 HZ1 LYS A 11 -14.526 -1.802 7.686 1.00 9.52 H new ATOM 0 HZ2 LYS A 11 -15.373 -1.138 6.373 1.00 9.52 H new ATOM 0 HZ3 LYS A 11 -14.883 -2.763 6.333 1.00 9.52 H new ATOM 176 N ARG A 12 -9.294 -2.387 1.720 1.00 4.45 N ATOM 177 CA ARG A 12 -8.155 -3.172 2.169 1.00 4.48 C ATOM 178 C ARG A 12 -6.871 -2.609 1.579 1.00 3.77 C ATOM 179 O ARG A 12 -5.774 -2.893 2.057 1.00 4.21 O ATOM 180 CB ARG A 12 -8.328 -4.643 1.782 1.00 5.12 C ATOM 181 CG ARG A 12 -9.548 -5.294 2.417 1.00 5.85 C ATOM 182 CD ARG A 12 -9.669 -6.760 2.034 1.00 6.62 C ATOM 183 NE ARG A 12 -8.506 -7.539 2.457 1.00 7.28 N ATOM 184 CZ ARG A 12 -8.267 -8.792 2.073 1.00 8.13 C ATOM 185 NH1 ARG A 12 -9.127 -9.426 1.283 1.00 8.44 N ATOM 186 NH2 ARG A 12 -7.166 -9.412 2.483 1.00 8.89 N ATOM 0 H ARG A 12 -9.793 -2.780 0.922 1.00 4.45 H new ATOM 0 HA ARG A 12 -8.095 -3.114 3.256 1.00 4.48 H new ATOM 0 HB2 ARG A 12 -8.408 -4.719 0.698 1.00 5.12 H new ATOM 0 HB3 ARG A 12 -7.436 -5.196 2.076 1.00 5.12 H new ATOM 0 HG2 ARG A 12 -9.484 -5.206 3.502 1.00 5.85 H new ATOM 0 HG3 ARG A 12 -10.447 -4.762 2.106 1.00 5.85 H new ATOM 0 HD2 ARG A 12 -10.568 -7.179 2.485 1.00 6.62 H new ATOM 0 HD3 ARG A 12 -9.786 -6.843 0.954 1.00 6.62 H new ATOM 0 HE ARG A 12 -7.836 -7.095 3.085 1.00 7.28 H new ATOM 0 HH11 ARG A 12 -9.974 -8.953 0.968 1.00 8.44 H new ATOM 0 HH12 ARG A 12 -8.940 -10.385 0.991 1.00 8.44 H new ATOM 0 HH21 ARG A 12 -6.505 -8.929 3.091 1.00 8.89 H new ATOM 0 HH22 ARG A 12 -6.982 -10.371 2.190 1.00 8.89 H new ATOM 200 N VAL A 13 -7.022 -1.812 0.530 1.00 3.08 N ATOM 201 CA VAL A 13 -5.906 -1.072 -0.042 1.00 2.79 C ATOM 202 C VAL A 13 -5.841 0.327 0.575 1.00 2.20 C ATOM 203 O VAL A 13 -4.811 1.003 0.533 1.00 2.68 O ATOM 204 CB VAL A 13 -6.025 -0.971 -1.584 1.00 3.52 C ATOM 205 CG1 VAL A 13 -7.243 -0.153 -1.988 1.00 4.24 C ATOM 206 CG2 VAL A 13 -4.758 -0.391 -2.197 1.00 4.07 C ATOM 0 H VAL A 13 -7.912 -1.661 0.056 1.00 3.08 H new ATOM 0 HA VAL A 13 -4.987 -1.612 0.186 1.00 2.79 H new ATOM 0 HB VAL A 13 -6.154 -1.982 -1.971 1.00 3.52 H new ATOM 0 HG11 VAL A 13 -7.301 -0.099 -3.075 1.00 4.24 H new ATOM 0 HG12 VAL A 13 -8.145 -0.627 -1.600 1.00 4.24 H new ATOM 0 HG13 VAL A 13 -7.157 0.854 -1.579 1.00 4.24 H new ATOM 0 HG21 VAL A 13 -4.871 -0.332 -3.279 1.00 4.07 H new ATOM 0 HG22 VAL A 13 -4.584 0.607 -1.796 1.00 4.07 H new ATOM 0 HG23 VAL A 13 -3.910 -1.032 -1.955 1.00 4.07 H new ATOM 216 N GLY A 14 -6.949 0.747 1.171 1.00 1.80 N ATOM 217 CA GLY A 14 -7.011 2.056 1.781 1.00 1.77 C ATOM 218 C GLY A 14 -8.202 2.862 1.302 1.00 1.79 C ATOM 219 O GLY A 14 -9.259 2.307 1.027 1.00 2.15 O ATOM 0 H GLY A 14 -7.807 0.201 1.242 1.00 1.80 H new ATOM 0 HA2 GLY A 14 -7.062 1.947 2.864 1.00 1.77 H new ATOM 0 HA3 GLY A 14 -6.094 2.601 1.558 1.00 1.77 H new ATOM 223 N CYS A 15 -8.017 4.174 1.203 1.00 1.51 N ATOM 224 CA CYS A 15 -9.087 5.088 0.803 1.00 1.58 C ATOM 225 C CYS A 15 -9.595 4.831 -0.621 1.00 1.54 C ATOM 226 O CYS A 15 -10.768 5.057 -0.921 1.00 1.81 O ATOM 227 CB CYS A 15 -8.597 6.533 0.912 1.00 1.49 C ATOM 228 SG CYS A 15 -7.382 6.996 -0.345 1.00 1.54 S ATOM 0 H CYS A 15 -7.127 4.634 1.396 1.00 1.51 H new ATOM 0 HA CYS A 15 -9.923 4.911 1.480 1.00 1.58 H new ATOM 0 HB2 CYS A 15 -9.454 7.203 0.838 1.00 1.49 H new ATOM 0 HB3 CYS A 15 -8.159 6.684 1.899 1.00 1.49 H new ATOM 0 HG CYS A 15 -6.753 5.934 -0.752 1.00 1.54 H new ATOM 233 N GLY A 16 -8.710 4.373 -1.499 1.00 1.34 N ATOM 234 CA GLY A 16 -9.084 4.163 -2.885 1.00 1.36 C ATOM 235 C GLY A 16 -8.970 5.417 -3.738 1.00 1.23 C ATOM 236 O GLY A 16 -9.175 5.358 -4.948 1.00 1.31 O ATOM 0 H GLY A 16 -7.741 4.144 -1.276 1.00 1.34 H new ATOM 0 HA2 GLY A 16 -8.451 3.384 -3.310 1.00 1.36 H new ATOM 0 HA3 GLY A 16 -10.110 3.797 -2.925 1.00 1.36 H new ATOM 240 N GLU A 17 -8.644 6.551 -3.123 1.00 1.13 N ATOM 241 CA GLU A 17 -8.602 7.820 -3.851 1.00 1.11 C ATOM 242 C GLU A 17 -7.196 8.428 -3.901 1.00 0.93 C ATOM 243 O GLU A 17 -6.903 9.234 -4.781 1.00 0.95 O ATOM 244 CB GLU A 17 -9.574 8.820 -3.224 1.00 1.32 C ATOM 245 CG GLU A 17 -11.025 8.370 -3.280 1.00 1.55 C ATOM 246 CD GLU A 17 -11.968 9.379 -2.660 1.00 2.06 C ATOM 247 OE1 GLU A 17 -11.978 9.494 -1.419 1.00 2.66 O ATOM 248 OE2 GLU A 17 -12.698 10.064 -3.413 1.00 2.12 O ATOM 0 H GLU A 17 -8.407 6.620 -2.133 1.00 1.13 H new ATOM 0 HA GLU A 17 -8.899 7.605 -4.877 1.00 1.11 H new ATOM 0 HB2 GLU A 17 -9.293 8.985 -2.184 1.00 1.32 H new ATOM 0 HB3 GLU A 17 -9.479 9.778 -3.736 1.00 1.32 H new ATOM 0 HG2 GLU A 17 -11.310 8.201 -4.318 1.00 1.55 H new ATOM 0 HG3 GLU A 17 -11.127 7.416 -2.762 1.00 1.55 H new ATOM 255 N CYS A 18 -6.329 8.055 -2.965 1.00 0.84 N ATOM 256 CA CYS A 18 -4.973 8.604 -2.947 1.00 0.76 C ATOM 257 C CYS A 18 -4.086 7.855 -3.931 1.00 0.59 C ATOM 258 O CYS A 18 -4.416 6.735 -4.331 1.00 0.55 O ATOM 259 CB CYS A 18 -4.350 8.542 -1.545 1.00 0.84 C ATOM 260 SG CYS A 18 -3.746 6.904 -1.055 1.00 1.26 S ATOM 0 H CYS A 18 -6.533 7.388 -2.221 1.00 0.84 H new ATOM 0 HA CYS A 18 -5.044 9.651 -3.240 1.00 0.76 H new ATOM 0 HB2 CYS A 18 -3.521 9.248 -1.499 1.00 0.84 H new ATOM 0 HB3 CYS A 18 -5.092 8.873 -0.818 1.00 0.84 H new ATOM 0 HG CYS A 18 -4.680 6.021 -1.251 1.00 1.26 H new ATOM 265 N ALA A 19 -2.973 8.477 -4.307 1.00 0.62 N ATOM 266 CA ALA A 19 -2.024 7.897 -5.253 1.00 0.59 C ATOM 267 C ALA A 19 -1.721 6.437 -4.934 1.00 0.46 C ATOM 268 O ALA A 19 -1.946 5.559 -5.764 1.00 0.49 O ATOM 269 CB ALA A 19 -0.738 8.707 -5.259 1.00 0.74 C ATOM 0 H ALA A 19 -2.703 9.399 -3.964 1.00 0.62 H new ATOM 0 HA ALA A 19 -2.482 7.929 -6.242 1.00 0.59 H new ATOM 0 HB1 ALA A 19 -0.035 8.268 -5.967 1.00 0.74 H new ATOM 0 HB2 ALA A 19 -0.956 9.734 -5.553 1.00 0.74 H new ATOM 0 HB3 ALA A 19 -0.299 8.701 -4.261 1.00 0.74 H new ATOM 275 N ALA A 20 -1.242 6.190 -3.713 1.00 0.37 N ATOM 276 CA ALA A 20 -0.840 4.850 -3.278 1.00 0.32 C ATOM 277 C ALA A 20 -1.927 3.806 -3.527 1.00 0.29 C ATOM 278 O ALA A 20 -1.627 2.654 -3.836 1.00 0.35 O ATOM 279 CB ALA A 20 -0.475 4.868 -1.804 1.00 0.36 C ATOM 0 H ALA A 20 -1.122 6.910 -3.000 1.00 0.37 H new ATOM 0 HA ALA A 20 0.028 4.567 -3.873 1.00 0.32 H new ATOM 0 HB1 ALA A 20 -0.178 3.867 -1.491 1.00 0.36 H new ATOM 0 HB2 ALA A 20 0.352 5.560 -1.642 1.00 0.36 H new ATOM 0 HB3 ALA A 20 -1.337 5.190 -1.220 1.00 0.36 H new ATOM 285 N CYS A 21 -3.183 4.215 -3.404 1.00 0.32 N ATOM 286 CA CYS A 21 -4.307 3.300 -3.568 1.00 0.42 C ATOM 287 C CYS A 21 -4.518 2.908 -5.030 1.00 0.47 C ATOM 288 O CYS A 21 -5.067 1.845 -5.321 1.00 0.59 O ATOM 289 CB CYS A 21 -5.582 3.919 -3.002 1.00 0.53 C ATOM 290 SG CYS A 21 -5.759 3.724 -1.214 1.00 0.64 S ATOM 0 H CYS A 21 -3.450 5.176 -3.191 1.00 0.32 H new ATOM 0 HA CYS A 21 -4.070 2.392 -3.014 1.00 0.42 H new ATOM 0 HB2 CYS A 21 -5.597 4.981 -3.245 1.00 0.53 H new ATOM 0 HB3 CYS A 21 -6.443 3.467 -3.494 1.00 0.53 H new ATOM 0 HG CYS A 21 -5.280 2.571 -0.854 1.00 0.64 H new ATOM 295 N GLN A 22 -4.097 3.769 -5.942 1.00 0.49 N ATOM 296 CA GLN A 22 -4.235 3.498 -7.366 1.00 0.62 C ATOM 297 C GLN A 22 -2.992 2.803 -7.905 1.00 0.56 C ATOM 298 O GLN A 22 -2.994 2.262 -9.011 1.00 0.63 O ATOM 299 CB GLN A 22 -4.487 4.795 -8.132 1.00 0.78 C ATOM 300 CG GLN A 22 -5.827 5.436 -7.817 1.00 0.91 C ATOM 301 CD GLN A 22 -6.997 4.547 -8.195 1.00 1.45 C ATOM 302 OE1 GLN A 22 -6.913 3.752 -9.132 1.00 2.02 O ATOM 303 NE2 GLN A 22 -8.097 4.678 -7.475 1.00 1.87 N ATOM 0 H GLN A 22 -3.656 4.662 -5.723 1.00 0.49 H new ATOM 0 HA GLN A 22 -5.089 2.835 -7.506 1.00 0.62 H new ATOM 0 HB2 GLN A 22 -3.691 5.504 -7.902 1.00 0.78 H new ATOM 0 HB3 GLN A 22 -4.433 4.592 -9.202 1.00 0.78 H new ATOM 0 HG2 GLN A 22 -5.876 5.664 -6.752 1.00 0.91 H new ATOM 0 HG3 GLN A 22 -5.907 6.384 -8.350 1.00 0.91 H new ATOM 0 HE21 GLN A 22 -8.127 5.348 -6.707 1.00 1.87 H new ATOM 0 HE22 GLN A 22 -8.916 4.109 -7.688 1.00 1.87 H new ATOM 312 N VAL A 23 -1.934 2.822 -7.112 1.00 0.48 N ATOM 313 CA VAL A 23 -0.669 2.221 -7.496 1.00 0.48 C ATOM 314 C VAL A 23 -0.746 0.699 -7.413 1.00 0.49 C ATOM 315 O VAL A 23 -1.356 0.150 -6.497 1.00 0.85 O ATOM 316 CB VAL A 23 0.472 2.738 -6.594 1.00 0.49 C ATOM 317 CG1 VAL A 23 1.785 2.048 -6.916 1.00 0.57 C ATOM 318 CG2 VAL A 23 0.622 4.242 -6.741 1.00 0.55 C ATOM 0 H VAL A 23 -1.928 3.253 -6.187 1.00 0.48 H new ATOM 0 HA VAL A 23 -0.461 2.505 -8.528 1.00 0.48 H new ATOM 0 HB VAL A 23 0.212 2.506 -5.561 1.00 0.49 H new ATOM 0 HG11 VAL A 23 2.568 2.434 -6.264 1.00 0.57 H new ATOM 0 HG12 VAL A 23 1.680 0.974 -6.760 1.00 0.57 H new ATOM 0 HG13 VAL A 23 2.051 2.239 -7.956 1.00 0.57 H new ATOM 0 HG21 VAL A 23 1.430 4.592 -6.099 1.00 0.55 H new ATOM 0 HG22 VAL A 23 0.852 4.485 -7.778 1.00 0.55 H new ATOM 0 HG23 VAL A 23 -0.308 4.730 -6.451 1.00 0.55 H new ATOM 328 N THR A 24 -0.151 0.025 -8.387 1.00 0.51 N ATOM 329 CA THR A 24 -0.142 -1.428 -8.415 1.00 0.58 C ATOM 330 C THR A 24 1.203 -1.984 -7.948 1.00 0.54 C ATOM 331 O THR A 24 1.257 -2.949 -7.185 1.00 0.65 O ATOM 332 CB THR A 24 -0.448 -1.943 -9.831 1.00 0.73 C ATOM 333 OG1 THR A 24 0.326 -1.209 -10.790 1.00 1.46 O ATOM 334 CG2 THR A 24 -1.931 -1.805 -10.151 1.00 1.29 C ATOM 0 H THR A 24 0.333 0.464 -9.170 1.00 0.51 H new ATOM 0 HA THR A 24 -0.917 -1.774 -7.731 1.00 0.58 H new ATOM 0 HB THR A 24 -0.183 -2.999 -9.879 1.00 0.73 H new ATOM 0 HG1 THR A 24 0.130 -1.541 -11.691 1.00 1.46 H new ATOM 0 HG21 THR A 24 -2.122 -2.176 -11.158 1.00 1.29 H new ATOM 0 HG22 THR A 24 -2.513 -2.384 -9.434 1.00 1.29 H new ATOM 0 HG23 THR A 24 -2.220 -0.756 -10.090 1.00 1.29 H new ATOM 342 N GLU A 25 2.285 -1.367 -8.405 1.00 0.52 N ATOM 343 CA GLU A 25 3.630 -1.797 -8.034 1.00 0.58 C ATOM 344 C GLU A 25 4.362 -0.654 -7.356 1.00 0.53 C ATOM 345 O GLU A 25 4.207 0.503 -7.747 1.00 0.61 O ATOM 346 CB GLU A 25 4.418 -2.214 -9.269 1.00 0.75 C ATOM 347 CG GLU A 25 3.589 -2.938 -10.314 1.00 0.99 C ATOM 348 CD GLU A 25 4.354 -3.177 -11.594 1.00 1.49 C ATOM 349 OE1 GLU A 25 4.375 -2.269 -12.455 1.00 1.88 O ATOM 350 OE2 GLU A 25 4.932 -4.273 -11.750 1.00 1.72 O ATOM 0 H GLU A 25 2.259 -0.565 -9.035 1.00 0.52 H new ATOM 0 HA GLU A 25 3.544 -2.646 -7.356 1.00 0.58 H new ATOM 0 HB2 GLU A 25 4.861 -1.327 -9.722 1.00 0.75 H new ATOM 0 HB3 GLU A 25 5.241 -2.859 -8.962 1.00 0.75 H new ATOM 0 HG2 GLU A 25 3.255 -3.894 -9.910 1.00 0.99 H new ATOM 0 HG3 GLU A 25 2.695 -2.354 -10.532 1.00 0.99 H new ATOM 357 N ASP A 26 5.164 -0.974 -6.353 1.00 0.52 N ATOM 358 CA ASP A 26 5.894 0.048 -5.618 1.00 0.58 C ATOM 359 C ASP A 26 6.944 0.697 -6.518 1.00 0.47 C ATOM 360 O ASP A 26 7.377 0.117 -7.517 1.00 0.51 O ATOM 361 CB ASP A 26 6.561 -0.540 -4.376 1.00 0.76 C ATOM 362 CG ASP A 26 7.979 -1.002 -4.622 1.00 0.85 C ATOM 363 OD1 ASP A 26 8.153 -2.165 -5.035 1.00 0.86 O ATOM 364 OD2 ASP A 26 8.918 -0.211 -4.404 1.00 1.08 O ATOM 0 H ASP A 26 5.326 -1.928 -6.030 1.00 0.52 H new ATOM 0 HA ASP A 26 5.181 0.807 -5.296 1.00 0.58 H new ATOM 0 HB2 ASP A 26 6.562 0.209 -3.584 1.00 0.76 H new ATOM 0 HB3 ASP A 26 5.969 -1.382 -4.018 1.00 0.76 H new ATOM 369 N CYS A 27 7.337 1.912 -6.145 1.00 0.45 N ATOM 370 CA CYS A 27 8.174 2.760 -6.978 1.00 0.51 C ATOM 371 C CYS A 27 9.572 2.180 -7.210 1.00 0.52 C ATOM 372 O CYS A 27 10.201 2.460 -8.229 1.00 0.64 O ATOM 373 CB CYS A 27 8.291 4.154 -6.359 1.00 0.60 C ATOM 374 SG CYS A 27 9.706 4.369 -5.251 1.00 0.99 S ATOM 0 H CYS A 27 7.081 2.334 -5.253 1.00 0.45 H new ATOM 0 HA CYS A 27 7.687 2.820 -7.951 1.00 0.51 H new ATOM 0 HB2 CYS A 27 8.359 4.889 -7.161 1.00 0.60 H new ATOM 0 HB3 CYS A 27 7.377 4.370 -5.806 1.00 0.60 H new ATOM 0 HG CYS A 27 9.876 3.288 -4.549 1.00 0.99 H new ATOM 379 N GLY A 28 10.053 1.387 -6.250 1.00 0.47 N ATOM 380 CA GLY A 28 11.380 0.797 -6.339 1.00 0.61 C ATOM 381 C GLY A 28 12.523 1.805 -6.263 1.00 0.70 C ATOM 382 O GLY A 28 13.677 1.439 -6.475 1.00 0.88 O ATOM 0 H GLY A 28 9.539 1.142 -5.404 1.00 0.47 H new ATOM 0 HA2 GLY A 28 11.497 0.072 -5.534 1.00 0.61 H new ATOM 0 HA3 GLY A 28 11.458 0.247 -7.277 1.00 0.61 H new ATOM 386 N ALA A 29 12.223 3.070 -5.963 1.00 0.65 N ATOM 387 CA ALA A 29 13.254 4.108 -5.982 1.00 0.81 C ATOM 388 C ALA A 29 13.283 4.995 -4.729 1.00 0.73 C ATOM 389 O ALA A 29 14.160 5.849 -4.611 1.00 0.96 O ATOM 390 CB ALA A 29 13.086 4.970 -7.222 1.00 1.05 C ATOM 0 H ALA A 29 11.291 3.397 -5.708 1.00 0.65 H new ATOM 0 HA ALA A 29 14.210 3.585 -5.998 1.00 0.81 H new ATOM 0 HB1 ALA A 29 13.855 5.743 -7.235 1.00 1.05 H new ATOM 0 HB2 ALA A 29 13.181 4.349 -8.113 1.00 1.05 H new ATOM 0 HB3 ALA A 29 12.102 5.438 -7.209 1.00 1.05 H new ATOM 396 N CYS A 30 12.365 4.803 -3.781 1.00 0.53 N ATOM 397 CA CYS A 30 12.320 5.693 -2.620 1.00 0.54 C ATOM 398 C CYS A 30 12.947 5.011 -1.415 1.00 0.47 C ATOM 399 O CYS A 30 12.817 3.798 -1.242 1.00 0.45 O ATOM 400 CB CYS A 30 10.883 6.155 -2.323 1.00 0.67 C ATOM 401 SG CYS A 30 9.802 4.918 -1.573 1.00 0.78 S ATOM 0 H CYS A 30 11.663 4.063 -3.790 1.00 0.53 H new ATOM 0 HA CYS A 30 12.900 6.587 -2.848 1.00 0.54 H new ATOM 0 HB2 CYS A 30 10.929 7.020 -1.661 1.00 0.67 H new ATOM 0 HB3 CYS A 30 10.429 6.490 -3.255 1.00 0.67 H new ATOM 0 HG CYS A 30 10.120 3.738 -2.016 1.00 0.78 H new ATOM 406 N SER A 31 13.636 5.815 -0.602 1.00 0.63 N ATOM 407 CA SER A 31 14.476 5.331 0.498 1.00 0.74 C ATOM 408 C SER A 31 13.768 4.311 1.391 1.00 0.66 C ATOM 409 O SER A 31 14.422 3.526 2.076 1.00 0.74 O ATOM 410 CB SER A 31 14.967 6.517 1.340 1.00 1.00 C ATOM 411 OG SER A 31 15.949 6.116 2.286 1.00 1.64 O ATOM 0 H SER A 31 13.627 6.831 -0.689 1.00 0.63 H new ATOM 0 HA SER A 31 15.323 4.815 0.046 1.00 0.74 H new ATOM 0 HB2 SER A 31 15.383 7.282 0.684 1.00 1.00 H new ATOM 0 HB3 SER A 31 14.123 6.969 1.861 1.00 1.00 H new ATOM 0 HG SER A 31 16.241 6.895 2.804 1.00 1.64 H new ATOM 417 N THR A 32 12.442 4.320 1.387 1.00 0.59 N ATOM 418 CA THR A 32 11.681 3.380 2.190 1.00 0.62 C ATOM 419 C THR A 32 11.691 1.982 1.564 1.00 0.56 C ATOM 420 O THR A 32 12.118 1.020 2.195 1.00 0.69 O ATOM 421 CB THR A 32 10.231 3.853 2.364 1.00 0.69 C ATOM 422 OG1 THR A 32 10.206 5.261 2.628 1.00 1.07 O ATOM 423 CG2 THR A 32 9.567 3.112 3.510 1.00 0.90 C ATOM 0 H THR A 32 11.875 4.966 0.838 1.00 0.59 H new ATOM 0 HA THR A 32 12.158 3.330 3.169 1.00 0.62 H new ATOM 0 HB THR A 32 9.685 3.645 1.444 1.00 0.69 H new ATOM 0 HG1 THR A 32 9.278 5.557 2.736 1.00 1.07 H new ATOM 0 HG21 THR A 32 8.540 3.459 3.621 1.00 0.90 H new ATOM 0 HG22 THR A 32 9.569 2.042 3.301 1.00 0.90 H new ATOM 0 HG23 THR A 32 10.115 3.302 4.433 1.00 0.90 H new ATOM 431 N CYS A 33 11.238 1.865 0.318 1.00 0.43 N ATOM 432 CA CYS A 33 11.178 0.560 -0.335 1.00 0.53 C ATOM 433 C CYS A 33 12.579 0.042 -0.674 1.00 0.58 C ATOM 434 O CYS A 33 12.761 -1.135 -0.987 1.00 0.70 O ATOM 435 CB CYS A 33 10.280 0.607 -1.578 1.00 0.63 C ATOM 436 SG CYS A 33 10.830 1.690 -2.912 1.00 0.62 S ATOM 0 H CYS A 33 10.912 2.645 -0.252 1.00 0.43 H new ATOM 0 HA CYS A 33 10.733 -0.144 0.368 1.00 0.53 H new ATOM 0 HB2 CYS A 33 10.187 -0.405 -1.973 1.00 0.63 H new ATOM 0 HB3 CYS A 33 9.283 0.921 -1.270 1.00 0.63 H new ATOM 0 HG CYS A 33 11.647 2.583 -2.437 1.00 0.62 H new ATOM 441 N LEU A 34 13.567 0.926 -0.590 1.00 0.55 N ATOM 442 CA LEU A 34 14.955 0.558 -0.843 1.00 0.69 C ATOM 443 C LEU A 34 15.569 -0.149 0.360 1.00 0.81 C ATOM 444 O LEU A 34 16.736 -0.538 0.329 1.00 0.97 O ATOM 445 CB LEU A 34 15.784 1.791 -1.216 1.00 0.69 C ATOM 446 CG LEU A 34 15.841 2.112 -2.715 1.00 0.78 C ATOM 447 CD1 LEU A 34 14.451 2.178 -3.314 1.00 1.09 C ATOM 448 CD2 LEU A 34 16.586 3.418 -2.948 1.00 1.14 C ATOM 0 H LEU A 34 13.431 1.907 -0.347 1.00 0.55 H new ATOM 0 HA LEU A 34 14.964 -0.136 -1.684 1.00 0.69 H new ATOM 0 HB2 LEU A 34 15.377 2.655 -0.691 1.00 0.69 H new ATOM 0 HB3 LEU A 34 16.802 1.648 -0.853 1.00 0.69 H new ATOM 0 HG LEU A 34 16.381 1.307 -3.213 1.00 0.78 H new ATOM 0 HD11 LEU A 34 14.523 2.407 -4.377 1.00 1.09 H new ATOM 0 HD12 LEU A 34 13.952 1.218 -3.183 1.00 1.09 H new ATOM 0 HD13 LEU A 34 13.876 2.957 -2.813 1.00 1.09 H new ATOM 0 HD21 LEU A 34 16.618 3.633 -4.016 1.00 1.14 H new ATOM 0 HD22 LEU A 34 16.072 4.228 -2.431 1.00 1.14 H new ATOM 0 HD23 LEU A 34 17.603 3.330 -2.564 1.00 1.14 H new ATOM 460 N LEU A 35 14.783 -0.318 1.417 1.00 0.82 N ATOM 461 CA LEU A 35 15.245 -1.038 2.595 1.00 1.01 C ATOM 462 C LEU A 35 15.262 -2.532 2.307 1.00 1.17 C ATOM 463 O LEU A 35 16.095 -3.254 2.854 1.00 1.41 O ATOM 464 CB LEU A 35 14.341 -0.748 3.795 1.00 1.08 C ATOM 465 CG LEU A 35 14.341 0.705 4.277 1.00 1.08 C ATOM 466 CD1 LEU A 35 13.336 0.891 5.404 1.00 1.26 C ATOM 467 CD2 LEU A 35 15.733 1.119 4.736 1.00 1.20 C ATOM 0 H LEU A 35 13.827 0.032 1.482 1.00 0.82 H new ATOM 0 HA LEU A 35 16.254 -0.703 2.836 1.00 1.01 H new ATOM 0 HB2 LEU A 35 13.320 -1.028 3.536 1.00 1.08 H new ATOM 0 HB3 LEU A 35 14.647 -1.388 4.623 1.00 1.08 H new ATOM 0 HG LEU A 35 14.050 1.342 3.442 1.00 1.08 H new ATOM 0 HD11 LEU A 35 13.349 1.929 5.735 1.00 1.26 H new ATOM 0 HD12 LEU A 35 12.338 0.636 5.047 1.00 1.26 H new ATOM 0 HD13 LEU A 35 13.600 0.241 6.238 1.00 1.26 H new ATOM 0 HD21 LEU A 35 15.711 2.155 5.075 1.00 1.20 H new ATOM 0 HD22 LEU A 35 16.052 0.476 5.556 1.00 1.20 H new ATOM 0 HD23 LEU A 35 16.433 1.023 3.906 1.00 1.20 H new ATOM 479 N GLN A 36 14.364 -2.981 1.435 1.00 1.26 N ATOM 480 CA GLN A 36 14.381 -4.358 0.943 1.00 1.49 C ATOM 481 C GLN A 36 14.356 -5.356 2.099 1.00 1.78 C ATOM 482 O GLN A 36 15.203 -6.253 2.184 1.00 2.13 O ATOM 483 CB GLN A 36 15.624 -4.589 0.077 1.00 1.87 C ATOM 484 CG GLN A 36 15.749 -3.608 -1.075 1.00 2.28 C ATOM 485 CD GLN A 36 17.046 -3.772 -1.841 1.00 2.96 C ATOM 486 OE1 GLN A 36 17.119 -4.536 -2.803 1.00 3.43 O ATOM 487 NE2 GLN A 36 18.076 -3.053 -1.424 1.00 3.64 N ATOM 0 H GLN A 36 13.611 -2.409 1.052 1.00 1.26 H new ATOM 0 HA GLN A 36 13.487 -4.515 0.340 1.00 1.49 H new ATOM 0 HB2 GLN A 36 16.513 -4.516 0.704 1.00 1.87 H new ATOM 0 HB3 GLN A 36 15.597 -5.603 -0.321 1.00 1.87 H new ATOM 0 HG2 GLN A 36 14.909 -3.744 -1.756 1.00 2.28 H new ATOM 0 HG3 GLN A 36 15.685 -2.590 -0.690 1.00 2.28 H new ATOM 0 HE21 GLN A 36 17.973 -2.431 -0.622 1.00 3.64 H new ATOM 0 HE22 GLN A 36 18.973 -3.120 -1.905 1.00 3.64 H new ATOM 496 N LEU A 37 13.403 -5.174 2.998 1.00 2.08 N ATOM 497 CA LEU A 37 13.251 -6.062 4.136 1.00 2.72 C ATOM 498 C LEU A 37 12.476 -7.310 3.732 1.00 2.85 C ATOM 499 O LEU A 37 11.419 -7.218 3.103 1.00 2.81 O ATOM 500 CB LEU A 37 12.536 -5.346 5.285 1.00 3.31 C ATOM 501 CG LEU A 37 13.259 -4.112 5.831 1.00 3.43 C ATOM 502 CD1 LEU A 37 12.472 -3.497 6.975 1.00 4.23 C ATOM 503 CD2 LEU A 37 14.667 -4.469 6.285 1.00 3.65 C ATOM 0 H LEU A 37 12.721 -4.416 2.960 1.00 2.08 H new ATOM 0 HA LEU A 37 14.243 -6.359 4.476 1.00 2.72 H new ATOM 0 HB2 LEU A 37 11.545 -5.046 4.945 1.00 3.31 H new ATOM 0 HB3 LEU A 37 12.392 -6.055 6.101 1.00 3.31 H new ATOM 0 HG LEU A 37 13.334 -3.378 5.029 1.00 3.43 H new ATOM 0 HD11 LEU A 37 13.001 -2.621 7.351 1.00 4.23 H new ATOM 0 HD12 LEU A 37 11.485 -3.200 6.620 1.00 4.23 H new ATOM 0 HD13 LEU A 37 12.364 -4.228 7.777 1.00 4.23 H new ATOM 0 HD21 LEU A 37 15.162 -3.577 6.669 1.00 3.65 H new ATOM 0 HD22 LEU A 37 14.616 -5.223 7.071 1.00 3.65 H new ATOM 0 HD23 LEU A 37 15.233 -4.863 5.441 1.00 3.65 H new ATOM 515 N PRO A 38 13.014 -8.495 4.065 1.00 3.26 N ATOM 516 CA PRO A 38 12.378 -9.776 3.739 1.00 3.56 C ATOM 517 C PRO A 38 11.056 -9.969 4.475 1.00 3.97 C ATOM 518 O PRO A 38 10.181 -10.702 4.018 1.00 4.36 O ATOM 519 CB PRO A 38 13.402 -10.821 4.197 1.00 4.10 C ATOM 520 CG PRO A 38 14.253 -10.118 5.199 1.00 4.28 C ATOM 521 CD PRO A 38 14.294 -8.679 4.773 1.00 3.69 C ATOM 0 HA PRO A 38 12.130 -9.845 2.680 1.00 3.56 H new ATOM 0 HB2 PRO A 38 12.910 -11.688 4.637 1.00 4.10 H new ATOM 0 HB3 PRO A 38 13.997 -11.183 3.359 1.00 4.10 H new ATOM 0 HG2 PRO A 38 13.837 -10.216 6.202 1.00 4.28 H new ATOM 0 HG3 PRO A 38 15.256 -10.545 5.227 1.00 4.28 H new ATOM 0 HD2 PRO A 38 14.380 -8.009 5.629 1.00 3.69 H new ATOM 0 HD3 PRO A 38 15.145 -8.477 4.123 1.00 3.69 H new ATOM 529 N HIS A 39 10.918 -9.306 5.615 1.00 4.25 N ATOM 530 CA HIS A 39 9.695 -9.386 6.399 1.00 4.85 C ATOM 531 C HIS A 39 8.875 -8.117 6.225 1.00 4.99 C ATOM 532 O HIS A 39 9.221 -7.066 6.765 1.00 5.36 O ATOM 533 CB HIS A 39 10.007 -9.605 7.883 1.00 5.69 C ATOM 534 CG HIS A 39 10.687 -10.905 8.172 1.00 6.13 C ATOM 535 ND1 HIS A 39 12.051 -11.022 8.334 1.00 6.52 N ATOM 536 CD2 HIS A 39 10.183 -12.150 8.325 1.00 6.61 C ATOM 537 CE1 HIS A 39 12.355 -12.285 8.570 1.00 7.15 C ATOM 538 NE2 HIS A 39 11.240 -12.988 8.573 1.00 7.22 N ATOM 0 H HIS A 39 11.639 -8.707 6.017 1.00 4.25 H new ATOM 0 HA HIS A 39 9.118 -10.238 6.039 1.00 4.85 H new ATOM 0 HB2 HIS A 39 10.638 -8.789 8.236 1.00 5.69 H new ATOM 0 HB3 HIS A 39 9.078 -9.558 8.451 1.00 5.69 H new ATOM 0 HD2 HIS A 39 9.142 -12.432 8.263 1.00 6.61 H new ATOM 0 HE1 HIS A 39 13.349 -12.676 8.733 1.00 7.15 H new ATOM 0 HE2 HIS A 39 11.174 -13.993 8.734 1.00 7.22 H new ATOM 547 N ASP A 40 7.800 -8.215 5.459 1.00 5.13 N ATOM 548 CA ASP A 40 6.903 -7.086 5.257 1.00 5.68 C ATOM 549 C ASP A 40 6.057 -6.864 6.498 1.00 6.06 C ATOM 550 O ASP A 40 5.162 -7.655 6.802 1.00 6.61 O ATOM 551 CB ASP A 40 5.991 -7.312 4.047 1.00 6.23 C ATOM 552 CG ASP A 40 6.718 -7.178 2.728 1.00 6.42 C ATOM 553 OD1 ASP A 40 6.794 -6.049 2.197 1.00 6.75 O ATOM 554 OD2 ASP A 40 7.200 -8.200 2.202 1.00 6.54 O ATOM 0 H ASP A 40 7.526 -9.065 4.966 1.00 5.13 H new ATOM 0 HA ASP A 40 7.513 -6.203 5.068 1.00 5.68 H new ATOM 0 HB2 ASP A 40 5.549 -8.306 4.113 1.00 6.23 H new ATOM 0 HB3 ASP A 40 5.170 -6.595 4.078 1.00 6.23 H new ATOM 559 N VAL A 41 6.355 -5.802 7.222 1.00 6.04 N ATOM 560 CA VAL A 41 5.618 -5.480 8.429 1.00 6.55 C ATOM 561 C VAL A 41 4.602 -4.373 8.165 1.00 6.60 C ATOM 562 O VAL A 41 4.949 -3.283 7.709 1.00 6.87 O ATOM 563 CB VAL A 41 6.564 -5.082 9.585 1.00 6.94 C ATOM 564 CG1 VAL A 41 7.279 -6.311 10.125 1.00 7.39 C ATOM 565 CG2 VAL A 41 7.577 -4.042 9.132 1.00 7.00 C ATOM 0 H VAL A 41 7.103 -5.147 6.995 1.00 6.04 H new ATOM 0 HA VAL A 41 5.082 -6.379 8.733 1.00 6.55 H new ATOM 0 HB VAL A 41 5.961 -4.643 10.380 1.00 6.94 H new ATOM 0 HG11 VAL A 41 7.942 -6.018 10.939 1.00 7.39 H new ATOM 0 HG12 VAL A 41 6.544 -7.026 10.495 1.00 7.39 H new ATOM 0 HG13 VAL A 41 7.863 -6.771 9.328 1.00 7.39 H new ATOM 0 HG21 VAL A 41 8.229 -3.781 9.966 1.00 7.00 H new ATOM 0 HG22 VAL A 41 8.176 -4.448 8.317 1.00 7.00 H new ATOM 0 HG23 VAL A 41 7.054 -3.150 8.788 1.00 7.00 H new ATOM 575 N ALA A 42 3.337 -4.687 8.405 1.00 6.62 N ATOM 576 CA ALA A 42 2.258 -3.726 8.220 1.00 6.88 C ATOM 577 C ALA A 42 1.556 -3.423 9.541 1.00 6.52 C ATOM 578 O ALA A 42 0.786 -2.470 9.645 1.00 6.83 O ATOM 579 CB ALA A 42 1.263 -4.246 7.195 1.00 7.54 C ATOM 0 H ALA A 42 3.031 -5.604 8.730 1.00 6.62 H new ATOM 0 HA ALA A 42 2.691 -2.796 7.852 1.00 6.88 H new ATOM 0 HB1 ALA A 42 0.461 -3.519 7.065 1.00 7.54 H new ATOM 0 HB2 ALA A 42 1.770 -4.401 6.242 1.00 7.54 H new ATOM 0 HB3 ALA A 42 0.844 -5.191 7.541 1.00 7.54 H new ATOM 585 N SER A 43 1.826 -4.242 10.548 1.00 6.17 N ATOM 586 CA SER A 43 1.265 -4.041 11.873 1.00 6.07 C ATOM 587 C SER A 43 2.376 -3.614 12.824 1.00 5.48 C ATOM 588 O SER A 43 2.557 -4.177 13.906 1.00 5.80 O ATOM 589 CB SER A 43 0.597 -5.326 12.355 1.00 6.54 C ATOM 590 OG SER A 43 -0.349 -5.789 11.402 1.00 6.99 O ATOM 0 H SER A 43 2.435 -5.057 10.469 1.00 6.17 H new ATOM 0 HA SER A 43 0.507 -3.258 11.842 1.00 6.07 H new ATOM 0 HB2 SER A 43 1.353 -6.092 12.526 1.00 6.54 H new ATOM 0 HB3 SER A 43 0.102 -5.148 13.309 1.00 6.54 H new ATOM 0 HG SER A 43 -0.765 -6.614 11.728 1.00 6.99 H new ATOM 596 N GLY A 44 3.118 -2.614 12.388 1.00 4.95 N ATOM 597 CA GLY A 44 4.286 -2.160 13.103 1.00 4.63 C ATOM 598 C GLY A 44 5.357 -1.739 12.131 1.00 4.12 C ATOM 599 O GLY A 44 5.583 -2.430 11.137 1.00 4.28 O ATOM 0 H GLY A 44 2.925 -2.097 11.530 1.00 4.95 H new ATOM 0 HA2 GLY A 44 4.023 -1.324 13.751 1.00 4.63 H new ATOM 0 HA3 GLY A 44 4.660 -2.956 13.746 1.00 4.63 H new ATOM 603 N LEU A 45 5.994 -0.600 12.396 1.00 3.88 N ATOM 604 CA LEU A 45 6.989 -0.030 11.484 1.00 3.52 C ATOM 605 C LEU A 45 6.329 0.432 10.185 1.00 3.24 C ATOM 606 O LEU A 45 5.118 0.280 9.997 1.00 3.47 O ATOM 607 CB LEU A 45 8.113 -1.036 11.172 1.00 3.58 C ATOM 608 CG LEU A 45 9.281 -1.087 12.167 1.00 3.92 C ATOM 609 CD1 LEU A 45 10.077 0.208 12.121 1.00 4.07 C ATOM 610 CD2 LEU A 45 8.792 -1.362 13.580 1.00 4.43 C ATOM 0 H LEU A 45 5.839 -0.049 13.240 1.00 3.88 H new ATOM 0 HA LEU A 45 7.433 0.831 11.984 1.00 3.52 H new ATOM 0 HB2 LEU A 45 7.673 -2.031 11.111 1.00 3.58 H new ATOM 0 HB3 LEU A 45 8.515 -0.804 10.186 1.00 3.58 H new ATOM 0 HG LEU A 45 9.934 -1.909 11.874 1.00 3.92 H new ATOM 0 HD11 LEU A 45 10.901 0.154 12.833 1.00 4.07 H new ATOM 0 HD12 LEU A 45 10.474 0.356 11.117 1.00 4.07 H new ATOM 0 HD13 LEU A 45 9.427 1.044 12.381 1.00 4.07 H new ATOM 0 HD21 LEU A 45 9.643 -1.392 14.260 1.00 4.43 H new ATOM 0 HD22 LEU A 45 8.108 -0.571 13.889 1.00 4.43 H new ATOM 0 HD23 LEU A 45 8.273 -2.320 13.605 1.00 4.43 H new ATOM 622 N PHE A 46 7.128 1.007 9.298 1.00 3.04 N ATOM 623 CA PHE A 46 6.645 1.473 8.005 1.00 2.96 C ATOM 624 C PHE A 46 7.750 1.344 6.968 1.00 2.53 C ATOM 625 O PHE A 46 8.334 2.337 6.532 1.00 3.04 O ATOM 626 CB PHE A 46 6.174 2.934 8.078 1.00 3.44 C ATOM 627 CG PHE A 46 4.915 3.141 8.876 1.00 3.69 C ATOM 628 CD1 PHE A 46 3.675 2.889 8.312 1.00 3.82 C ATOM 629 CD2 PHE A 46 4.970 3.587 10.188 1.00 4.21 C ATOM 630 CE1 PHE A 46 2.516 3.080 9.037 1.00 4.37 C ATOM 631 CE2 PHE A 46 3.814 3.780 10.918 1.00 4.80 C ATOM 632 CZ PHE A 46 2.585 3.523 10.343 1.00 4.83 C ATOM 0 H PHE A 46 8.124 1.163 9.452 1.00 3.04 H new ATOM 0 HA PHE A 46 5.794 0.855 7.718 1.00 2.96 H new ATOM 0 HB2 PHE A 46 6.970 3.538 8.514 1.00 3.44 H new ATOM 0 HB3 PHE A 46 6.012 3.302 7.065 1.00 3.44 H new ATOM 0 HD1 PHE A 46 3.614 2.539 7.292 1.00 3.82 H new ATOM 0 HD2 PHE A 46 5.929 3.786 10.644 1.00 4.21 H new ATOM 0 HE1 PHE A 46 1.556 2.883 8.583 1.00 4.37 H new ATOM 0 HE2 PHE A 46 3.871 4.132 11.938 1.00 4.80 H new ATOM 0 HZ PHE A 46 1.680 3.668 10.914 1.00 4.83 H new ATOM 642 N CYS A 47 8.045 0.108 6.590 1.00 1.86 N ATOM 643 CA CYS A 47 9.074 -0.165 5.597 1.00 1.61 C ATOM 644 C CYS A 47 8.459 -0.283 4.206 1.00 1.23 C ATOM 645 O CYS A 47 9.099 -0.746 3.261 1.00 1.50 O ATOM 646 CB CYS A 47 9.815 -1.451 5.959 1.00 1.96 C ATOM 647 SG CYS A 47 8.764 -2.924 5.987 1.00 2.93 S ATOM 0 H CYS A 47 7.584 -0.724 6.958 1.00 1.86 H new ATOM 0 HA CYS A 47 9.782 0.664 5.589 1.00 1.61 H new ATOM 0 HB2 CYS A 47 10.622 -1.607 5.243 1.00 1.96 H new ATOM 0 HB3 CYS A 47 10.277 -1.328 6.939 1.00 1.96 H new ATOM 0 HG CYS A 47 9.480 -3.962 6.301 1.00 2.93 H new ATOM 653 N LYS A 48 7.213 0.147 4.097 1.00 0.93 N ATOM 654 CA LYS A 48 6.474 0.069 2.847 1.00 0.80 C ATOM 655 C LYS A 48 6.717 1.304 1.992 1.00 0.65 C ATOM 656 O LYS A 48 6.765 2.425 2.501 1.00 0.71 O ATOM 657 CB LYS A 48 4.977 -0.077 3.126 1.00 1.03 C ATOM 658 CG LYS A 48 4.576 -1.438 3.673 1.00 1.44 C ATOM 659 CD LYS A 48 4.791 -2.535 2.644 1.00 1.97 C ATOM 660 CE LYS A 48 4.203 -3.857 3.106 1.00 2.35 C ATOM 661 NZ LYS A 48 4.344 -4.917 2.074 1.00 2.76 N ATOM 0 H LYS A 48 6.687 0.558 4.868 1.00 0.93 H new ATOM 0 HA LYS A 48 6.827 -0.806 2.301 1.00 0.80 H new ATOM 0 HB2 LYS A 48 4.674 0.692 3.837 1.00 1.03 H new ATOM 0 HB3 LYS A 48 4.427 0.108 2.203 1.00 1.03 H new ATOM 0 HG2 LYS A 48 5.158 -1.658 4.568 1.00 1.44 H new ATOM 0 HG3 LYS A 48 3.528 -1.417 3.971 1.00 1.44 H new ATOM 0 HD2 LYS A 48 4.333 -2.243 1.699 1.00 1.97 H new ATOM 0 HD3 LYS A 48 5.858 -2.656 2.458 1.00 1.97 H new ATOM 0 HE2 LYS A 48 4.700 -4.175 4.023 1.00 2.35 H new ATOM 0 HE3 LYS A 48 3.148 -3.721 3.345 1.00 2.35 H new ATOM 0 HZ1 LYS A 48 3.900 -5.794 2.414 1.00 2.76 H new ATOM 0 HZ2 LYS A 48 3.878 -4.611 1.196 1.00 2.76 H new ATOM 0 HZ3 LYS A 48 5.353 -5.089 1.888 1.00 2.76 H new ATOM 675 N CYS A 49 6.875 1.076 0.692 1.00 0.54 N ATOM 676 CA CYS A 49 7.046 2.140 -0.291 1.00 0.48 C ATOM 677 C CYS A 49 5.993 3.230 -0.096 1.00 0.49 C ATOM 678 O CYS A 49 4.834 2.945 0.214 1.00 0.51 O ATOM 679 CB CYS A 49 6.919 1.541 -1.697 1.00 0.45 C ATOM 680 SG CYS A 49 7.133 2.714 -3.055 1.00 0.57 S ATOM 0 H CYS A 49 6.888 0.140 0.288 1.00 0.54 H new ATOM 0 HA CYS A 49 8.030 2.590 -0.163 1.00 0.48 H new ATOM 0 HB2 CYS A 49 7.658 0.747 -1.804 1.00 0.45 H new ATOM 0 HB3 CYS A 49 5.937 1.077 -1.790 1.00 0.45 H new ATOM 0 HG CYS A 49 8.024 3.601 -2.726 1.00 0.57 H new ATOM 685 N GLU A 50 6.410 4.480 -0.284 1.00 0.56 N ATOM 686 CA GLU A 50 5.522 5.625 -0.129 1.00 0.66 C ATOM 687 C GLU A 50 4.338 5.546 -1.087 1.00 0.61 C ATOM 688 O GLU A 50 3.302 6.163 -0.855 1.00 0.71 O ATOM 689 CB GLU A 50 6.289 6.927 -0.353 1.00 0.83 C ATOM 690 CG GLU A 50 7.323 7.221 0.718 1.00 0.95 C ATOM 691 CD GLU A 50 7.916 8.606 0.577 1.00 1.45 C ATOM 692 OE1 GLU A 50 7.351 9.555 1.157 1.00 1.80 O ATOM 693 OE2 GLU A 50 8.945 8.754 -0.115 1.00 1.91 O ATOM 0 H GLU A 50 7.365 4.725 -0.546 1.00 0.56 H new ATOM 0 HA GLU A 50 5.135 5.608 0.890 1.00 0.66 H new ATOM 0 HB2 GLU A 50 6.786 6.883 -1.322 1.00 0.83 H new ATOM 0 HB3 GLU A 50 5.579 7.753 -0.396 1.00 0.83 H new ATOM 0 HG2 GLU A 50 6.863 7.123 1.701 1.00 0.95 H new ATOM 0 HG3 GLU A 50 8.120 6.479 0.664 1.00 0.95 H new ATOM 700 N ARG A 51 4.495 4.787 -2.164 1.00 0.56 N ATOM 701 CA ARG A 51 3.417 4.595 -3.125 1.00 0.61 C ATOM 702 C ARG A 51 2.668 3.292 -2.850 1.00 0.53 C ATOM 703 O ARG A 51 2.019 2.734 -3.733 1.00 0.65 O ATOM 704 CB ARG A 51 3.970 4.610 -4.550 1.00 0.74 C ATOM 705 CG ARG A 51 4.706 5.895 -4.890 1.00 0.90 C ATOM 706 CD ARG A 51 3.803 7.114 -4.770 1.00 1.18 C ATOM 707 NE ARG A 51 4.535 8.358 -4.995 1.00 1.63 N ATOM 708 CZ ARG A 51 4.296 9.493 -4.338 1.00 2.18 C ATOM 709 NH1 ARG A 51 3.327 9.552 -3.430 1.00 2.32 N ATOM 710 NH2 ARG A 51 5.023 10.573 -4.592 1.00 3.10 N ATOM 0 H ARG A 51 5.358 4.295 -2.394 1.00 0.56 H new ATOM 0 HA ARG A 51 2.710 5.418 -3.018 1.00 0.61 H new ATOM 0 HB2 ARG A 51 4.647 3.765 -4.680 1.00 0.74 H new ATOM 0 HB3 ARG A 51 3.149 4.471 -5.253 1.00 0.74 H new ATOM 0 HG2 ARG A 51 5.562 6.010 -4.225 1.00 0.90 H new ATOM 0 HG3 ARG A 51 5.098 5.832 -5.905 1.00 0.90 H new ATOM 0 HD2 ARG A 51 2.990 7.036 -5.491 1.00 1.18 H new ATOM 0 HD3 ARG A 51 3.349 7.134 -3.779 1.00 1.18 H new ATOM 0 HE ARG A 51 5.274 8.358 -5.698 1.00 1.63 H new ATOM 0 HH11 ARG A 51 2.762 8.726 -3.233 1.00 2.32 H new ATOM 0 HH12 ARG A 51 3.149 10.423 -2.930 1.00 2.32 H new ATOM 0 HH21 ARG A 51 5.765 10.535 -5.290 1.00 3.10 H new ATOM 0 HH22 ARG A 51 4.840 11.441 -4.089 1.00 3.10 H new ATOM 724 N ARG A 52 2.776 2.804 -1.623 1.00 0.44 N ATOM 725 CA ARG A 52 2.054 1.607 -1.207 1.00 0.47 C ATOM 726 C ARG A 52 1.228 1.885 0.034 1.00 0.47 C ATOM 727 O ARG A 52 0.128 1.357 0.192 1.00 0.63 O ATOM 728 CB ARG A 52 3.022 0.447 -0.959 1.00 0.55 C ATOM 729 CG ARG A 52 3.666 -0.098 -2.228 1.00 0.65 C ATOM 730 CD ARG A 52 2.690 -0.934 -3.047 1.00 0.85 C ATOM 731 NE ARG A 52 1.483 -0.192 -3.409 1.00 0.91 N ATOM 732 CZ ARG A 52 0.267 -0.737 -3.456 1.00 1.41 C ATOM 733 NH1 ARG A 52 0.101 -2.026 -3.186 1.00 1.79 N ATOM 734 NH2 ARG A 52 -0.786 0.007 -3.763 1.00 1.74 N ATOM 0 H ARG A 52 3.358 3.219 -0.895 1.00 0.44 H new ATOM 0 HA ARG A 52 1.378 1.321 -2.013 1.00 0.47 H new ATOM 0 HB2 ARG A 52 3.806 0.779 -0.279 1.00 0.55 H new ATOM 0 HB3 ARG A 52 2.487 -0.360 -0.459 1.00 0.55 H new ATOM 0 HG2 ARG A 52 4.032 0.731 -2.834 1.00 0.65 H new ATOM 0 HG3 ARG A 52 4.531 -0.706 -1.964 1.00 0.65 H new ATOM 0 HD2 ARG A 52 3.185 -1.280 -3.954 1.00 0.85 H new ATOM 0 HD3 ARG A 52 2.410 -1.821 -2.478 1.00 0.85 H new ATOM 0 HE ARG A 52 1.577 0.797 -3.638 1.00 0.91 H new ATOM 0 HH11 ARG A 52 0.905 -2.604 -2.941 1.00 1.79 H new ATOM 0 HH12 ARG A 52 -0.831 -2.439 -3.223 1.00 1.79 H new ATOM 0 HH21 ARG A 52 -0.668 1.000 -3.964 1.00 1.74 H new ATOM 0 HH22 ARG A 52 -1.715 -0.413 -3.798 1.00 1.74 H new ATOM 748 N ARG A 53 1.758 2.721 0.902 1.00 0.47 N ATOM 749 CA ARG A 53 1.049 3.104 2.114 1.00 0.53 C ATOM 750 C ARG A 53 0.036 4.209 1.814 1.00 0.44 C ATOM 751 O ARG A 53 0.396 5.290 1.345 1.00 0.45 O ATOM 752 CB ARG A 53 2.028 3.547 3.210 1.00 0.68 C ATOM 753 CG ARG A 53 2.954 4.685 2.806 1.00 1.16 C ATOM 754 CD ARG A 53 3.799 5.155 3.981 1.00 1.17 C ATOM 755 NE ARG A 53 2.973 5.661 5.078 1.00 1.68 N ATOM 756 CZ ARG A 53 3.456 6.073 6.251 1.00 2.02 C ATOM 757 NH1 ARG A 53 4.760 6.033 6.490 1.00 1.82 N ATOM 758 NH2 ARG A 53 2.628 6.523 7.185 1.00 2.90 N ATOM 0 H ARG A 53 2.677 3.151 0.795 1.00 0.47 H new ATOM 0 HA ARG A 53 0.510 2.231 2.481 1.00 0.53 H new ATOM 0 HB2 ARG A 53 1.458 3.853 4.087 1.00 0.68 H new ATOM 0 HB3 ARG A 53 2.633 2.691 3.507 1.00 0.68 H new ATOM 0 HG2 ARG A 53 3.605 4.357 1.996 1.00 1.16 H new ATOM 0 HG3 ARG A 53 2.364 5.518 2.423 1.00 1.16 H new ATOM 0 HD2 ARG A 53 4.413 4.329 4.340 1.00 1.17 H new ATOM 0 HD3 ARG A 53 4.480 5.938 3.648 1.00 1.17 H new ATOM 0 HE ARG A 53 1.964 5.701 4.937 1.00 1.68 H new ATOM 0 HH11 ARG A 53 5.399 5.686 5.775 1.00 1.82 H new ATOM 0 HH12 ARG A 53 5.124 6.349 7.389 1.00 1.82 H new ATOM 0 HH21 ARG A 53 1.624 6.553 7.005 1.00 2.90 H new ATOM 0 HH22 ARG A 53 2.995 6.839 8.083 1.00 2.90 H new ATOM 772 N CYS A 54 -1.237 3.903 2.043 1.00 0.46 N ATOM 773 CA CYS A 54 -2.318 4.854 1.827 1.00 0.46 C ATOM 774 C CYS A 54 -2.066 6.153 2.589 1.00 0.52 C ATOM 775 O CYS A 54 -1.862 6.140 3.801 1.00 0.69 O ATOM 776 CB CYS A 54 -3.650 4.235 2.257 1.00 0.59 C ATOM 777 SG CYS A 54 -5.073 5.333 2.078 1.00 0.64 S ATOM 0 H CYS A 54 -1.546 2.992 2.382 1.00 0.46 H new ATOM 0 HA CYS A 54 -2.361 5.091 0.764 1.00 0.46 H new ATOM 0 HB2 CYS A 54 -3.825 3.334 1.669 1.00 0.59 H new ATOM 0 HB3 CYS A 54 -3.574 3.926 3.299 1.00 0.59 H new ATOM 0 HG CYS A 54 -4.922 6.069 1.017 1.00 0.64 H new ATOM 782 N LEU A 55 -2.088 7.267 1.868 1.00 0.51 N ATOM 783 CA LEU A 55 -1.868 8.583 2.464 1.00 0.64 C ATOM 784 C LEU A 55 -3.123 9.082 3.178 1.00 0.78 C ATOM 785 O LEU A 55 -3.120 10.150 3.791 1.00 0.97 O ATOM 786 CB LEU A 55 -1.468 9.578 1.372 1.00 0.72 C ATOM 787 CG LEU A 55 -0.204 9.217 0.592 1.00 0.82 C ATOM 788 CD1 LEU A 55 -0.075 10.101 -0.638 1.00 1.28 C ATOM 789 CD2 LEU A 55 1.029 9.348 1.476 1.00 1.07 C ATOM 0 H LEU A 55 -2.257 7.287 0.862 1.00 0.51 H new ATOM 0 HA LEU A 55 -1.068 8.497 3.200 1.00 0.64 H new ATOM 0 HB2 LEU A 55 -2.295 9.672 0.668 1.00 0.72 H new ATOM 0 HB3 LEU A 55 -1.326 10.557 1.830 1.00 0.72 H new ATOM 0 HG LEU A 55 -0.282 8.179 0.268 1.00 0.82 H new ATOM 0 HD11 LEU A 55 0.829 9.834 -1.185 1.00 1.28 H new ATOM 0 HD12 LEU A 55 -0.943 9.959 -1.281 1.00 1.28 H new ATOM 0 HD13 LEU A 55 -0.018 11.145 -0.331 1.00 1.28 H new ATOM 0 HD21 LEU A 55 1.918 9.087 0.902 1.00 1.07 H new ATOM 0 HD22 LEU A 55 1.115 10.375 1.830 1.00 1.07 H new ATOM 0 HD23 LEU A 55 0.938 8.676 2.329 1.00 1.07 H new ATOM 801 N ARG A 56 -4.194 8.302 3.093 1.00 0.86 N ATOM 802 CA ARG A 56 -5.478 8.675 3.654 1.00 1.10 C ATOM 803 C ARG A 56 -6.151 7.447 4.245 1.00 1.27 C ATOM 804 O ARG A 56 -7.130 6.945 3.690 1.00 1.87 O ATOM 805 CB ARG A 56 -6.389 9.262 2.576 1.00 1.24 C ATOM 806 CG ARG A 56 -5.837 10.486 1.867 1.00 1.28 C ATOM 807 CD ARG A 56 -6.807 10.976 0.808 1.00 1.54 C ATOM 808 NE ARG A 56 -6.251 12.058 0.000 1.00 1.89 N ATOM 809 CZ ARG A 56 -6.950 12.726 -0.916 1.00 2.58 C ATOM 810 NH1 ARG A 56 -8.226 12.421 -1.128 1.00 2.98 N ATOM 811 NH2 ARG A 56 -6.376 13.692 -1.619 1.00 3.38 N ATOM 0 H ARG A 56 -4.192 7.392 2.631 1.00 0.86 H new ATOM 0 HA ARG A 56 -5.309 9.424 4.428 1.00 1.10 H new ATOM 0 HB2 ARG A 56 -6.591 8.491 1.833 1.00 1.24 H new ATOM 0 HB3 ARG A 56 -7.344 9.524 3.032 1.00 1.24 H new ATOM 0 HG2 ARG A 56 -5.651 11.279 2.591 1.00 1.28 H new ATOM 0 HG3 ARG A 56 -4.879 10.244 1.406 1.00 1.28 H new ATOM 0 HD2 ARG A 56 -7.081 10.145 0.158 1.00 1.54 H new ATOM 0 HD3 ARG A 56 -7.723 11.320 1.289 1.00 1.54 H new ATOM 0 HE ARG A 56 -5.275 12.316 0.145 1.00 1.89 H new ATOM 0 HH11 ARG A 56 -8.669 11.676 -0.590 1.00 2.98 H new ATOM 0 HH12 ARG A 56 -8.763 12.932 -1.829 1.00 2.98 H new ATOM 0 HH21 ARG A 56 -5.396 13.926 -1.459 1.00 3.38 H new ATOM 0 HH22 ARG A 56 -6.914 14.202 -2.320 1.00 3.38 H new ATOM 825 N ILE A 57 -5.600 6.930 5.329 1.00 1.08 N ATOM 826 CA ILE A 57 -6.165 5.753 5.979 1.00 1.25 C ATOM 827 C ILE A 57 -7.538 6.075 6.571 1.00 1.56 C ATOM 828 O ILE A 57 -7.654 6.515 7.717 1.00 1.90 O ATOM 829 CB ILE A 57 -5.233 5.207 7.083 1.00 1.42 C ATOM 830 CG1 ILE A 57 -3.821 4.993 6.525 1.00 1.57 C ATOM 831 CG2 ILE A 57 -5.785 3.901 7.638 1.00 1.61 C ATOM 832 CD1 ILE A 57 -2.819 4.540 7.564 1.00 2.03 C ATOM 0 H ILE A 57 -4.764 7.303 5.779 1.00 1.08 H new ATOM 0 HA ILE A 57 -6.273 4.981 5.217 1.00 1.25 H new ATOM 0 HB ILE A 57 -5.182 5.936 7.892 1.00 1.42 H new ATOM 0 HG12 ILE A 57 -3.864 4.252 5.727 1.00 1.57 H new ATOM 0 HG13 ILE A 57 -3.472 5.924 6.078 1.00 1.57 H new ATOM 0 HG21 ILE A 57 -5.119 3.526 8.415 1.00 1.61 H new ATOM 0 HG22 ILE A 57 -6.775 4.075 8.060 1.00 1.61 H new ATOM 0 HG23 ILE A 57 -5.857 3.166 6.836 1.00 1.61 H new ATOM 0 HD11 ILE A 57 -1.843 4.409 7.096 1.00 2.03 H new ATOM 0 HD12 ILE A 57 -2.746 5.291 8.351 1.00 2.03 H new ATOM 0 HD13 ILE A 57 -3.144 3.593 7.995 1.00 2.03 H new ATOM 844 N VAL A 58 -8.572 5.863 5.769 1.00 1.83 N ATOM 845 CA VAL A 58 -9.934 6.192 6.157 1.00 2.29 C ATOM 846 C VAL A 58 -10.634 4.997 6.804 1.00 2.61 C ATOM 847 O VAL A 58 -11.477 4.332 6.200 1.00 3.10 O ATOM 848 CB VAL A 58 -10.753 6.712 4.952 1.00 2.90 C ATOM 849 CG1 VAL A 58 -10.231 8.068 4.509 1.00 3.34 C ATOM 850 CG2 VAL A 58 -10.707 5.732 3.786 1.00 3.59 C ATOM 0 H VAL A 58 -8.490 5.460 4.836 1.00 1.83 H new ATOM 0 HA VAL A 58 -9.874 6.990 6.897 1.00 2.29 H new ATOM 0 HB VAL A 58 -11.790 6.811 5.271 1.00 2.90 H new ATOM 0 HG11 VAL A 58 -10.815 8.423 3.660 1.00 3.34 H new ATOM 0 HG12 VAL A 58 -10.317 8.778 5.332 1.00 3.34 H new ATOM 0 HG13 VAL A 58 -9.185 7.977 4.217 1.00 3.34 H new ATOM 0 HG21 VAL A 58 -11.292 6.127 2.955 1.00 3.59 H new ATOM 0 HG22 VAL A 58 -9.674 5.593 3.468 1.00 3.59 H new ATOM 0 HG23 VAL A 58 -11.122 4.774 4.099 1.00 3.59 H new ATOM 860 N GLU A 59 -10.287 4.738 8.052 1.00 2.90 N ATOM 861 CA GLU A 59 -10.888 3.641 8.793 1.00 3.62 C ATOM 862 C GLU A 59 -12.165 4.102 9.491 1.00 3.99 C ATOM 863 O GLU A 59 -12.685 3.415 10.373 1.00 4.50 O ATOM 864 CB GLU A 59 -9.892 3.072 9.806 1.00 4.22 C ATOM 865 CG GLU A 59 -9.355 4.100 10.789 1.00 5.05 C ATOM 866 CD GLU A 59 -8.322 3.518 11.729 1.00 5.92 C ATOM 867 OE1 GLU A 59 -8.711 2.884 12.730 1.00 6.43 O ATOM 868 OE2 GLU A 59 -7.113 3.692 11.473 1.00 6.32 O ATOM 0 H GLU A 59 -9.592 5.272 8.575 1.00 2.90 H new ATOM 0 HA GLU A 59 -11.151 2.851 8.090 1.00 3.62 H new ATOM 0 HB2 GLU A 59 -10.375 2.269 10.363 1.00 4.22 H new ATOM 0 HB3 GLU A 59 -9.055 2.628 9.267 1.00 4.22 H new ATOM 0 HG2 GLU A 59 -8.913 4.930 10.237 1.00 5.05 H new ATOM 0 HG3 GLU A 59 -10.182 4.508 11.370 1.00 5.05 H new ATOM 875 N ARG A 60 -12.650 5.278 9.086 1.00 4.20 N ATOM 876 CA ARG A 60 -13.878 5.874 9.619 1.00 4.93 C ATOM 877 C ARG A 60 -13.698 6.317 11.066 1.00 5.45 C ATOM 878 O ARG A 60 -14.667 6.679 11.732 1.00 5.73 O ATOM 879 CB ARG A 60 -15.070 4.914 9.499 1.00 5.41 C ATOM 880 CG ARG A 60 -15.438 4.561 8.064 1.00 5.87 C ATOM 881 CD ARG A 60 -15.779 5.797 7.246 1.00 6.36 C ATOM 882 NE ARG A 60 -16.900 6.546 7.814 1.00 6.75 N ATOM 883 CZ ARG A 60 -17.327 7.717 7.344 1.00 7.45 C ATOM 884 NH1 ARG A 60 -16.719 8.282 6.306 1.00 7.84 N ATOM 885 NH2 ARG A 60 -18.359 8.323 7.912 1.00 8.03 N ATOM 0 H ARG A 60 -12.197 5.849 8.372 1.00 4.20 H new ATOM 0 HA ARG A 60 -14.092 6.756 9.015 1.00 4.93 H new ATOM 0 HB2 ARG A 60 -14.841 3.996 10.041 1.00 5.41 H new ATOM 0 HB3 ARG A 60 -15.936 5.363 9.985 1.00 5.41 H new ATOM 0 HG2 ARG A 60 -14.607 4.033 7.595 1.00 5.87 H new ATOM 0 HG3 ARG A 60 -16.289 3.880 8.064 1.00 5.87 H new ATOM 0 HD2 ARG A 60 -14.904 6.445 7.188 1.00 6.36 H new ATOM 0 HD3 ARG A 60 -16.023 5.499 6.226 1.00 6.36 H new ATOM 0 HE ARG A 60 -17.384 6.147 8.619 1.00 6.75 H new ATOM 0 HH11 ARG A 60 -15.923 7.819 5.867 1.00 7.84 H new ATOM 0 HH12 ARG A 60 -17.048 9.179 5.948 1.00 7.84 H new ATOM 0 HH21 ARG A 60 -18.827 7.893 8.710 1.00 8.03 H new ATOM 0 HH22 ARG A 60 -18.685 9.220 7.552 1.00 8.03 H new ATOM 899 N SER A 61 -12.449 6.308 11.525 1.00 5.94 N ATOM 900 CA SER A 61 -12.095 6.727 12.875 1.00 6.75 C ATOM 901 C SER A 61 -12.856 5.916 13.929 1.00 7.47 C ATOM 902 O SER A 61 -12.378 4.817 14.285 1.00 7.86 O ATOM 903 CB SER A 61 -12.352 8.228 13.036 1.00 7.03 C ATOM 904 OG SER A 61 -11.702 8.954 12.002 1.00 7.20 O ATOM 905 OXT SER A 61 -13.927 6.366 14.395 1.00 7.87 O ATOM 0 H SER A 61 -11.651 6.008 10.966 1.00 5.94 H new ATOM 0 HA SER A 61 -11.033 6.536 13.031 1.00 6.75 H new ATOM 0 HB2 SER A 61 -13.424 8.425 13.010 1.00 7.03 H new ATOM 0 HB3 SER A 61 -11.990 8.564 14.008 1.00 7.03 H new ATOM 0 HG SER A 61 -11.876 9.912 12.116 1.00 7.20 H new TER 911 SER A 61