USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 290 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 15 THR OG1 : rot 33:sc= 0.288 USER MOD Set 1.2: A 36 ASN : amide:sc= -2.32! C(o=-2!,f=-4.3!) USER MOD Single : A 1 CYS N :NH3+ -146:sc= 0.634 (180deg=0.147) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0887 K(o=-0.089,f=-1.7!) USER MOD Single : A 10 ASN : amide:sc= -0.269 K(o=-0.27,f=-12!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -1.44 K(o=-1.4,f=-2.1) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0624 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.295 0.282 1.309 1.00 70.43 N ATOM 2 CA CYS A 1 2.845 0.314 -0.041 1.00 2.30 C ATOM 3 C CYS A 1 3.913 -0.761 -0.219 1.00 61.02 C ATOM 4 O CYS A 1 4.506 -1.228 0.752 1.00 24.24 O ATOM 5 CB CYS A 1 3.439 1.693 -0.339 1.00 72.50 C ATOM 6 SG CYS A 1 4.432 2.384 1.022 1.00 4.31 S ATOM 0 H1 CYS A 1 1.288 0.540 1.280 1.00 70.43 H new ATOM 0 H2 CYS A 1 2.396 -0.675 1.703 1.00 70.43 H new ATOM 0 H3 CYS A 1 2.808 0.959 1.909 1.00 70.43 H new ATOM 0 HA CYS A 1 2.034 0.115 -0.742 1.00 2.30 H new ATOM 0 HB2 CYS A 1 4.062 1.623 -1.230 1.00 72.50 H new ATOM 0 HB3 CYS A 1 2.628 2.384 -0.570 1.00 72.50 H new ATOM 11 N ALA A 2 4.152 -1.148 -1.468 1.00 23.32 N ATOM 12 CA ALA A 2 5.150 -2.166 -1.774 1.00 73.22 C ATOM 13 C ALA A 2 6.554 -1.572 -1.787 1.00 61.15 C ATOM 14 O ALA A 2 6.772 -0.483 -2.317 1.00 5.51 O ATOM 15 CB ALA A 2 4.840 -2.823 -3.111 1.00 72.30 C ATOM 0 H ALA A 2 3.669 -0.772 -2.284 1.00 23.32 H new ATOM 0 HA ALA A 2 5.112 -2.924 -0.992 1.00 73.22 H new ATOM 0 HB1 ALA A 2 5.593 -3.581 -3.327 1.00 72.30 H new ATOM 0 HB2 ALA A 2 3.856 -3.291 -3.067 1.00 72.30 H new ATOM 0 HB3 ALA A 2 4.848 -2.069 -3.898 1.00 72.30 H new ATOM 21 N SER A 3 7.503 -2.295 -1.201 1.00 60.01 N ATOM 22 CA SER A 3 8.886 -1.837 -1.142 1.00 1.22 C ATOM 23 C SER A 3 9.643 -2.229 -2.407 1.00 61.00 C ATOM 24 O SER A 3 9.120 -2.944 -3.262 1.00 32.44 O ATOM 25 CB SER A 3 9.587 -2.420 0.087 1.00 74.42 C ATOM 26 OG SER A 3 10.664 -1.598 0.498 1.00 4.52 O ATOM 0 H SER A 3 7.339 -3.200 -0.760 1.00 60.01 H new ATOM 0 HA SER A 3 8.879 -0.750 -1.066 1.00 1.22 H new ATOM 0 HB2 SER A 3 8.872 -2.522 0.903 1.00 74.42 H new ATOM 0 HB3 SER A 3 9.955 -3.420 -0.141 1.00 74.42 H new ATOM 0 HG SER A 3 11.094 -1.992 1.286 1.00 4.52 H new ATOM 32 N LYS A 4 10.879 -1.755 -2.520 1.00 62.11 N ATOM 33 CA LYS A 4 11.711 -2.055 -3.679 1.00 63.41 C ATOM 34 C LYS A 4 11.979 -3.553 -3.783 1.00 24.41 C ATOM 35 O LYS A 4 12.239 -4.218 -2.781 1.00 2.35 O ATOM 36 CB LYS A 4 13.036 -1.294 -3.593 1.00 21.23 C ATOM 37 CG LYS A 4 13.933 -1.761 -2.459 1.00 51.11 C ATOM 38 CD LYS A 4 15.310 -1.123 -2.539 1.00 32.23 C ATOM 39 CE LYS A 4 16.397 -2.087 -2.090 1.00 63.43 C ATOM 40 NZ LYS A 4 16.392 -2.281 -0.614 1.00 22.52 N ATOM 0 H LYS A 4 11.327 -1.161 -1.822 1.00 62.11 H new ATOM 0 HA LYS A 4 11.174 -1.737 -4.572 1.00 63.41 H new ATOM 0 HB2 LYS A 4 13.570 -1.404 -4.537 1.00 21.23 H new ATOM 0 HB3 LYS A 4 12.828 -0.232 -3.466 1.00 21.23 H new ATOM 0 HG2 LYS A 4 13.471 -1.514 -1.503 1.00 51.11 H new ATOM 0 HG3 LYS A 4 14.031 -2.846 -2.494 1.00 51.11 H new ATOM 0 HD2 LYS A 4 15.505 -0.804 -3.563 1.00 32.23 H new ATOM 0 HD3 LYS A 4 15.335 -0.229 -1.916 1.00 32.23 H new ATOM 0 HE2 LYS A 4 16.256 -3.049 -2.583 1.00 63.43 H new ATOM 0 HE3 LYS A 4 17.370 -1.708 -2.403 1.00 63.43 H new ATOM 0 HZ1 LYS A 4 17.147 -2.945 -0.349 1.00 22.52 H new ATOM 0 HZ2 LYS A 4 16.552 -1.368 -0.143 1.00 22.52 H new ATOM 0 HZ3 LYS A 4 15.473 -2.666 -0.318 1.00 22.52 H new ATOM 54 N ASN A 5 11.916 -4.078 -5.002 1.00 72.43 N ATOM 55 CA ASN A 5 12.153 -5.498 -5.237 1.00 31.25 C ATOM 56 C ASN A 5 10.956 -6.331 -4.787 1.00 3.15 C ATOM 57 O ASN A 5 11.001 -7.560 -4.807 1.00 71.44 O ATOM 58 CB ASN A 5 13.413 -5.955 -4.498 1.00 52.23 C ATOM 59 CG ASN A 5 14.062 -7.159 -5.153 1.00 43.41 C ATOM 60 OD1 ASN A 5 13.900 -7.391 -6.351 1.00 52.52 O ATOM 61 ND2 ASN A 5 14.803 -7.932 -4.367 1.00 52.43 N ATOM 0 H ASN A 5 11.703 -3.541 -5.843 1.00 72.43 H new ATOM 0 HA ASN A 5 12.294 -5.645 -6.308 1.00 31.25 H new ATOM 0 HB2 ASN A 5 14.129 -5.134 -4.463 1.00 52.23 H new ATOM 0 HB3 ASN A 5 13.158 -6.199 -3.467 1.00 52.23 H new ATOM 0 HD21 ASN A 5 15.265 -8.756 -4.751 1.00 52.43 H new ATOM 0 HD22 ASN A 5 14.910 -7.702 -3.379 1.00 52.43 H new ATOM 68 N GLU A 6 9.888 -5.651 -4.381 1.00 22.32 N ATOM 69 CA GLU A 6 8.680 -6.329 -3.926 1.00 30.13 C ATOM 70 C GLU A 6 7.669 -6.460 -5.061 1.00 40.13 C ATOM 71 O GLU A 6 7.641 -5.640 -5.979 1.00 42.02 O ATOM 72 CB GLU A 6 8.053 -5.570 -2.755 1.00 13.52 C ATOM 73 CG GLU A 6 9.020 -5.305 -1.613 1.00 34.11 C ATOM 74 CD GLU A 6 9.340 -6.556 -0.818 1.00 62.34 C ATOM 75 OE1 GLU A 6 8.436 -7.402 -0.654 1.00 13.43 O ATOM 76 OE2 GLU A 6 10.494 -6.690 -0.361 1.00 64.03 O ATOM 0 H GLU A 6 9.835 -4.633 -4.358 1.00 22.32 H new ATOM 0 HA GLU A 6 8.959 -7.329 -3.594 1.00 30.13 H new ATOM 0 HB2 GLU A 6 7.662 -4.619 -3.117 1.00 13.52 H new ATOM 0 HB3 GLU A 6 7.204 -6.140 -2.376 1.00 13.52 H new ATOM 0 HG2 GLU A 6 9.944 -4.887 -2.013 1.00 34.11 H new ATOM 0 HG3 GLU A 6 8.593 -4.555 -0.947 1.00 34.11 H new ATOM 83 N ARG A 7 6.841 -7.497 -4.992 1.00 31.03 N ATOM 84 CA ARG A 7 5.830 -7.737 -6.014 1.00 74.00 C ATOM 85 C ARG A 7 4.790 -6.620 -6.023 1.00 32.30 C ATOM 86 O ARG A 7 4.244 -6.257 -4.981 1.00 31.24 O ATOM 87 CB ARG A 7 5.145 -9.084 -5.778 1.00 35.34 C ATOM 88 CG ARG A 7 4.013 -9.371 -6.751 1.00 34.14 C ATOM 89 CD ARG A 7 3.281 -10.655 -6.391 1.00 51.23 C ATOM 90 NE ARG A 7 3.243 -11.594 -7.509 1.00 30.33 N ATOM 91 CZ ARG A 7 2.919 -12.876 -7.380 1.00 63.34 C ATOM 92 NH1 ARG A 7 2.607 -13.368 -6.190 1.00 32.54 N ATOM 93 NH2 ARG A 7 2.907 -13.669 -8.445 1.00 3.43 N ATOM 0 H ARG A 7 6.851 -8.185 -4.239 1.00 31.03 H new ATOM 0 HA ARG A 7 6.327 -7.755 -6.984 1.00 74.00 H new ATOM 0 HB2 ARG A 7 5.888 -9.878 -5.854 1.00 35.34 H new ATOM 0 HB3 ARG A 7 4.754 -9.110 -4.761 1.00 35.34 H new ATOM 0 HG2 ARG A 7 3.310 -8.538 -6.750 1.00 34.14 H new ATOM 0 HG3 ARG A 7 4.412 -9.450 -7.762 1.00 34.14 H new ATOM 0 HD2 ARG A 7 3.771 -11.125 -5.539 1.00 51.23 H new ATOM 0 HD3 ARG A 7 2.263 -10.418 -6.082 1.00 51.23 H new ATOM 0 HE ARG A 7 3.478 -11.247 -8.439 1.00 30.33 H new ATOM 0 HH11 ARG A 7 2.615 -12.762 -5.370 1.00 32.54 H new ATOM 0 HH12 ARG A 7 2.359 -14.353 -6.094 1.00 32.54 H new ATOM 0 HH21 ARG A 7 3.147 -13.294 -9.363 1.00 3.43 H new ATOM 0 HH22 ARG A 7 2.658 -14.653 -8.345 1.00 3.43 H new ATOM 107 N CYS A 8 4.521 -6.079 -7.206 1.00 51.23 N ATOM 108 CA CYS A 8 3.548 -5.003 -7.352 1.00 50.11 C ATOM 109 C CYS A 8 2.564 -5.308 -8.478 1.00 44.13 C ATOM 110 O CYS A 8 2.817 -6.167 -9.322 1.00 31.45 O ATOM 111 CB CYS A 8 4.260 -3.677 -7.627 1.00 40.03 C ATOM 112 SG CYS A 8 5.000 -3.561 -9.288 1.00 23.13 S ATOM 0 H CYS A 8 4.963 -6.368 -8.078 1.00 51.23 H new ATOM 0 HA CYS A 8 2.991 -4.922 -6.419 1.00 50.11 H new ATOM 0 HB2 CYS A 8 3.548 -2.861 -7.500 1.00 40.03 H new ATOM 0 HB3 CYS A 8 5.043 -3.536 -6.882 1.00 40.03 H new ATOM 117 N GLY A 9 1.441 -4.596 -8.485 1.00 23.22 N ATOM 118 CA GLY A 9 0.437 -4.805 -9.511 1.00 53.12 C ATOM 119 C GLY A 9 0.516 -3.772 -10.618 1.00 75.20 C ATOM 120 O GLY A 9 1.217 -2.770 -10.492 1.00 1.43 O ATOM 0 H GLY A 9 1.209 -3.878 -7.798 1.00 23.22 H new ATOM 0 HA2 GLY A 9 0.560 -5.800 -9.938 1.00 53.12 H new ATOM 0 HA3 GLY A 9 -0.554 -4.772 -9.058 1.00 53.12 H new ATOM 124 N ASN A 10 -0.205 -4.018 -11.707 1.00 73.33 N ATOM 125 CA ASN A 10 -0.212 -3.103 -12.842 1.00 51.43 C ATOM 126 C ASN A 10 -1.405 -3.375 -13.754 1.00 23.10 C ATOM 127 O ASN A 10 -1.482 -4.422 -14.396 1.00 22.34 O ATOM 128 CB ASN A 10 1.090 -3.231 -13.635 1.00 41.33 C ATOM 129 CG ASN A 10 1.239 -2.143 -14.681 1.00 43.15 C ATOM 130 OD1 ASN A 10 0.252 -1.567 -15.139 1.00 3.52 O ATOM 131 ND2 ASN A 10 2.478 -1.858 -15.066 1.00 1.45 N ATOM 0 H ASN A 10 -0.792 -4.843 -11.827 1.00 73.33 H new ATOM 0 HA ASN A 10 -0.297 -2.087 -12.457 1.00 51.43 H new ATOM 0 HB2 ASN A 10 1.936 -3.190 -12.949 1.00 41.33 H new ATOM 0 HB3 ASN A 10 1.122 -4.206 -14.122 1.00 41.33 H new ATOM 0 HD21 ASN A 10 2.641 -1.136 -15.768 1.00 1.45 H new ATOM 0 HD22 ASN A 10 3.267 -2.361 -14.659 1.00 1.45 H new ATOM 138 N ALA A 11 -2.332 -2.425 -13.806 1.00 11.31 N ATOM 139 CA ALA A 11 -3.519 -2.561 -14.641 1.00 13.34 C ATOM 140 C ALA A 11 -3.143 -2.707 -16.111 1.00 42.20 C ATOM 141 O ALA A 11 -3.809 -3.417 -16.866 1.00 12.34 O ATOM 142 CB ALA A 11 -4.441 -1.366 -14.446 1.00 41.30 C ATOM 0 H ALA A 11 -2.284 -1.553 -13.280 1.00 11.31 H new ATOM 0 HA ALA A 11 -4.045 -3.466 -14.337 1.00 13.34 H new ATOM 0 HB1 ALA A 11 -5.323 -1.481 -15.076 1.00 41.30 H new ATOM 0 HB2 ALA A 11 -4.746 -1.308 -13.401 1.00 41.30 H new ATOM 0 HB3 ALA A 11 -3.915 -0.452 -14.722 1.00 41.30 H new ATOM 148 N LEU A 12 -2.072 -2.031 -16.513 1.00 11.14 N ATOM 149 CA LEU A 12 -1.607 -2.085 -17.894 1.00 61.12 C ATOM 150 C LEU A 12 -1.236 -3.511 -18.289 1.00 32.15 C ATOM 151 O LEU A 12 -1.218 -3.854 -19.471 1.00 32.42 O ATOM 152 CB LEU A 12 -0.402 -1.162 -18.084 1.00 52.20 C ATOM 153 CG LEU A 12 -0.585 0.284 -17.620 1.00 24.30 C ATOM 154 CD1 LEU A 12 0.703 1.071 -17.806 1.00 25.44 C ATOM 155 CD2 LEU A 12 -1.729 0.945 -18.374 1.00 13.35 C ATOM 0 H LEU A 12 -1.510 -1.439 -15.902 1.00 11.14 H new ATOM 0 HA LEU A 12 -2.420 -1.749 -18.538 1.00 61.12 H new ATOM 0 HB2 LEU A 12 0.446 -1.590 -17.549 1.00 52.20 H new ATOM 0 HB3 LEU A 12 -0.140 -1.153 -19.142 1.00 52.20 H new ATOM 0 HG LEU A 12 -0.832 0.276 -16.558 1.00 24.30 H new ATOM 0 HD11 LEU A 12 0.554 2.097 -17.471 1.00 25.44 H new ATOM 0 HD12 LEU A 12 1.499 0.610 -17.221 1.00 25.44 H new ATOM 0 HD13 LEU A 12 0.981 1.070 -18.860 1.00 25.44 H new ATOM 0 HD21 LEU A 12 -1.845 1.973 -18.031 1.00 13.35 H new ATOM 0 HD22 LEU A 12 -1.511 0.941 -19.442 1.00 13.35 H new ATOM 0 HD23 LEU A 12 -2.652 0.395 -18.190 1.00 13.35 H new ATOM 167 N TYR A 13 -0.943 -4.338 -17.291 1.00 11.21 N ATOM 168 CA TYR A 13 -0.573 -5.727 -17.533 1.00 63.13 C ATOM 169 C TYR A 13 -1.678 -6.674 -17.074 1.00 5.42 C ATOM 170 O TYR A 13 -1.445 -7.864 -16.868 1.00 11.13 O ATOM 171 CB TYR A 13 0.734 -6.062 -16.812 1.00 12.23 C ATOM 172 CG TYR A 13 1.968 -5.819 -17.650 1.00 62.04 C ATOM 173 CD1 TYR A 13 2.460 -4.534 -17.843 1.00 54.12 C ATOM 174 CD2 TYR A 13 2.644 -6.875 -18.249 1.00 74.34 C ATOM 175 CE1 TYR A 13 3.587 -4.308 -18.609 1.00 54.43 C ATOM 176 CE2 TYR A 13 3.772 -6.659 -19.016 1.00 43.50 C ATOM 177 CZ TYR A 13 4.239 -5.373 -19.193 1.00 45.04 C ATOM 178 OH TYR A 13 5.363 -5.152 -19.956 1.00 43.21 O ATOM 0 H TYR A 13 -0.955 -4.070 -16.307 1.00 11.21 H new ATOM 0 HA TYR A 13 -0.432 -5.857 -18.606 1.00 63.13 H new ATOM 0 HB2 TYR A 13 0.800 -5.466 -15.902 1.00 12.23 H new ATOM 0 HB3 TYR A 13 0.713 -7.108 -16.507 1.00 12.23 H new ATOM 0 HD1 TYR A 13 1.952 -3.697 -17.386 1.00 54.12 H new ATOM 0 HD2 TYR A 13 2.281 -7.883 -18.112 1.00 74.34 H new ATOM 0 HE1 TYR A 13 3.955 -3.303 -18.750 1.00 54.43 H new ATOM 0 HE2 TYR A 13 4.285 -7.491 -19.474 1.00 43.50 H new ATOM 0 HH TYR A 13 5.702 -6.007 -20.294 1.00 43.21 H new ATOM 188 N GLY A 14 -2.883 -6.134 -16.916 1.00 5.01 N ATOM 189 CA GLY A 14 -4.007 -6.943 -16.483 1.00 24.15 C ATOM 190 C GLY A 14 -3.718 -7.697 -15.199 1.00 50.34 C ATOM 191 O GLY A 14 -4.240 -8.790 -14.981 1.00 74.41 O ATOM 0 H GLY A 14 -3.100 -5.151 -17.080 1.00 5.01 H new ATOM 0 HA2 GLY A 14 -4.877 -6.303 -16.337 1.00 24.15 H new ATOM 0 HA3 GLY A 14 -4.263 -7.654 -17.269 1.00 24.15 H new ATOM 195 N THR A 15 -2.882 -7.112 -14.347 1.00 22.32 N ATOM 196 CA THR A 15 -2.522 -7.737 -13.080 1.00 40.40 C ATOM 197 C THR A 15 -2.903 -6.848 -11.901 1.00 45.14 C ATOM 198 O THR A 15 -2.517 -5.680 -11.841 1.00 31.11 O ATOM 199 CB THR A 15 -1.014 -8.042 -13.012 1.00 44.54 C ATOM 200 OG1 THR A 15 -0.268 -6.951 -13.565 1.00 11.23 O ATOM 201 CG2 THR A 15 -0.686 -9.321 -13.768 1.00 3.51 C ATOM 0 H THR A 15 -2.442 -6.207 -14.511 1.00 22.32 H new ATOM 0 HA THR A 15 -3.077 -8.673 -13.020 1.00 40.40 H new ATOM 0 HB THR A 15 -0.740 -8.176 -11.966 1.00 44.54 H new ATOM 0 HG1 THR A 15 -0.736 -6.109 -13.383 1.00 11.23 H new ATOM 0 HG21 THR A 15 0.385 -9.516 -13.706 1.00 3.51 H new ATOM 0 HG22 THR A 15 -1.233 -10.155 -13.327 1.00 3.51 H new ATOM 0 HG23 THR A 15 -0.975 -9.210 -14.813 1.00 3.51 H new ATOM 209 N LYS A 16 -3.661 -7.408 -10.965 1.00 1.40 N ATOM 210 CA LYS A 16 -4.093 -6.667 -9.786 1.00 3.04 C ATOM 211 C LYS A 16 -3.148 -6.912 -8.613 1.00 52.03 C ATOM 212 O LYS A 16 -3.007 -8.040 -8.142 1.00 53.33 O ATOM 213 CB LYS A 16 -5.518 -7.069 -9.399 1.00 23.21 C ATOM 214 CG LYS A 16 -5.690 -8.562 -9.178 1.00 63.15 C ATOM 215 CD LYS A 16 -6.742 -9.145 -10.106 1.00 72.25 C ATOM 216 CE LYS A 16 -6.525 -10.634 -10.330 1.00 50.11 C ATOM 217 NZ LYS A 16 -7.505 -11.198 -11.299 1.00 50.02 N ATOM 0 H LYS A 16 -3.989 -8.373 -11.000 1.00 1.40 H new ATOM 0 HA LYS A 16 -4.075 -5.605 -10.029 1.00 3.04 H new ATOM 0 HB2 LYS A 16 -5.801 -6.540 -8.489 1.00 23.21 H new ATOM 0 HB3 LYS A 16 -6.203 -6.745 -10.182 1.00 23.21 H new ATOM 0 HG2 LYS A 16 -4.738 -9.067 -9.342 1.00 63.15 H new ATOM 0 HG3 LYS A 16 -5.974 -8.747 -8.142 1.00 63.15 H new ATOM 0 HD2 LYS A 16 -7.733 -8.980 -9.683 1.00 72.25 H new ATOM 0 HD3 LYS A 16 -6.713 -8.624 -11.063 1.00 72.25 H new ATOM 0 HE2 LYS A 16 -5.513 -10.802 -10.698 1.00 50.11 H new ATOM 0 HE3 LYS A 16 -6.610 -11.160 -9.379 1.00 50.11 H new ATOM 0 HZ1 LYS A 16 -7.324 -12.214 -11.424 1.00 50.02 H new ATOM 0 HZ2 LYS A 16 -8.470 -11.061 -10.936 1.00 50.02 H new ATOM 0 HZ3 LYS A 16 -7.407 -10.713 -12.214 1.00 50.02 H new ATOM 231 N GLY A 17 -2.504 -5.847 -8.146 1.00 23.15 N ATOM 232 CA GLY A 17 -1.582 -5.968 -7.031 1.00 60.12 C ATOM 233 C GLY A 17 -1.266 -4.630 -6.392 1.00 33.41 C ATOM 234 O GLY A 17 -1.735 -3.581 -6.834 1.00 31.13 O ATOM 0 H GLY A 17 -2.604 -4.903 -8.519 1.00 23.15 H new ATOM 0 HA2 GLY A 17 -2.009 -6.634 -6.281 1.00 60.12 H new ATOM 0 HA3 GLY A 17 -0.657 -6.429 -7.377 1.00 60.12 H new ATOM 238 N PRO A 18 -0.454 -4.657 -5.325 1.00 34.04 N ATOM 239 CA PRO A 18 -0.060 -3.446 -4.600 1.00 4.51 C ATOM 240 C PRO A 18 0.879 -2.563 -5.415 1.00 4.42 C ATOM 241 O PRO A 18 1.681 -3.057 -6.206 1.00 42.01 O ATOM 242 CB PRO A 18 0.658 -3.990 -3.363 1.00 22.44 C ATOM 243 CG PRO A 18 1.156 -5.333 -3.774 1.00 44.31 C ATOM 244 CD PRO A 18 0.141 -5.872 -4.743 1.00 42.15 C ATOM 0 HA PRO A 18 -0.917 -2.813 -4.368 1.00 4.51 H new ATOM 0 HB2 PRO A 18 1.479 -3.338 -3.063 1.00 22.44 H new ATOM 0 HB3 PRO A 18 -0.019 -4.062 -2.512 1.00 22.44 H new ATOM 0 HG2 PRO A 18 2.139 -5.259 -4.239 1.00 44.31 H new ATOM 0 HG3 PRO A 18 1.260 -5.991 -2.912 1.00 44.31 H new ATOM 0 HD2 PRO A 18 0.606 -6.497 -5.506 1.00 42.15 H new ATOM 0 HD3 PRO A 18 -0.607 -6.485 -4.241 1.00 42.15 H new ATOM 252 N GLY A 19 0.774 -1.252 -5.215 1.00 64.23 N ATOM 253 CA GLY A 19 1.621 -0.322 -5.939 1.00 13.51 C ATOM 254 C GLY A 19 2.875 0.041 -5.169 1.00 20.42 C ATOM 255 O GLY A 19 2.897 -0.020 -3.939 1.00 70.11 O ATOM 0 H GLY A 19 0.118 -0.818 -4.565 1.00 64.23 H new ATOM 0 HA2 GLY A 19 1.901 -0.761 -6.897 1.00 13.51 H new ATOM 0 HA3 GLY A 19 1.057 0.585 -6.156 1.00 13.51 H new ATOM 259 N CYS A 20 3.924 0.417 -5.893 1.00 12.13 N ATOM 260 CA CYS A 20 5.189 0.788 -5.271 1.00 41.40 C ATOM 261 C CYS A 20 5.026 2.038 -4.410 1.00 62.12 C ATOM 262 O CYS A 20 4.239 2.928 -4.731 1.00 52.45 O ATOM 263 CB CYS A 20 6.256 1.028 -6.341 1.00 1.40 C ATOM 264 SG CYS A 20 6.867 -0.492 -7.136 1.00 60.41 S ATOM 0 H CYS A 20 3.923 0.473 -6.911 1.00 12.13 H new ATOM 0 HA CYS A 20 5.505 -0.035 -4.630 1.00 41.40 H new ATOM 0 HB2 CYS A 20 5.846 1.686 -7.107 1.00 1.40 H new ATOM 0 HB3 CYS A 20 7.098 1.552 -5.888 1.00 1.40 H new ATOM 269 N CYS A 21 5.776 2.097 -3.315 1.00 23.20 N ATOM 270 CA CYS A 21 5.716 3.236 -2.407 1.00 24.22 C ATOM 271 C CYS A 21 6.329 4.477 -3.050 1.00 22.25 C ATOM 272 O CYS A 21 5.801 5.580 -2.920 1.00 52.14 O ATOM 273 CB CYS A 21 6.444 2.912 -1.101 1.00 4.13 C ATOM 274 SG CYS A 21 5.749 3.744 0.364 1.00 64.34 S ATOM 0 H CYS A 21 6.433 1.369 -3.035 1.00 23.20 H new ATOM 0 HA CYS A 21 4.668 3.441 -2.190 1.00 24.22 H new ATOM 0 HB2 CYS A 21 6.417 1.834 -0.940 1.00 4.13 H new ATOM 0 HB3 CYS A 21 7.492 3.193 -1.202 1.00 4.13 H new ATOM 279 N ASN A 22 7.447 4.287 -3.743 1.00 22.45 N ATOM 280 CA ASN A 22 8.133 5.390 -4.405 1.00 54.14 C ATOM 281 C ASN A 22 9.115 4.871 -5.451 1.00 20.21 C ATOM 282 O ASN A 22 10.154 4.304 -5.114 1.00 52.15 O ATOM 283 CB ASN A 22 8.871 6.250 -3.378 1.00 23.02 C ATOM 284 CG ASN A 22 7.972 7.293 -2.743 1.00 52.02 C ATOM 285 OD1 ASN A 22 7.454 7.096 -1.644 1.00 1.13 O ATOM 286 ND2 ASN A 22 7.782 8.410 -3.435 1.00 54.24 N ATOM 0 H ASN A 22 7.897 3.379 -3.861 1.00 22.45 H new ATOM 0 HA ASN A 22 7.383 6.001 -4.908 1.00 54.14 H new ATOM 0 HB2 ASN A 22 9.283 5.608 -2.600 1.00 23.02 H new ATOM 0 HB3 ASN A 22 9.713 6.746 -3.861 1.00 23.02 H new ATOM 0 HD21 ASN A 22 7.186 9.148 -3.059 1.00 54.24 H new ATOM 0 HD22 ASN A 22 8.232 8.530 -4.343 1.00 54.24 H new ATOM 293 N GLY A 23 8.778 5.069 -6.722 1.00 3.42 N ATOM 294 CA GLY A 23 9.641 4.616 -7.797 1.00 51.02 C ATOM 295 C GLY A 23 8.865 4.246 -9.046 1.00 21.53 C ATOM 296 O GLY A 23 8.148 5.073 -9.609 1.00 33.33 O ATOM 0 H GLY A 23 7.923 5.535 -7.026 1.00 3.42 H new ATOM 0 HA2 GLY A 23 10.359 5.400 -8.038 1.00 51.02 H new ATOM 0 HA3 GLY A 23 10.214 3.752 -7.460 1.00 51.02 H new ATOM 300 N LYS A 24 9.009 2.999 -9.482 1.00 24.23 N ATOM 301 CA LYS A 24 8.317 2.519 -10.672 1.00 43.10 C ATOM 302 C LYS A 24 8.262 0.995 -10.692 1.00 63.12 C ATOM 303 O LYS A 24 9.133 0.325 -10.136 1.00 34.41 O ATOM 304 CB LYS A 24 9.015 3.032 -11.934 1.00 70.51 C ATOM 305 CG LYS A 24 8.319 2.625 -13.221 1.00 50.04 C ATOM 306 CD LYS A 24 9.000 3.230 -14.438 1.00 75.51 C ATOM 307 CE LYS A 24 8.203 4.397 -15.000 1.00 11.24 C ATOM 308 NZ LYS A 24 8.233 4.425 -16.488 1.00 64.42 N ATOM 0 H LYS A 24 9.599 2.302 -9.028 1.00 24.23 H new ATOM 0 HA LYS A 24 7.296 2.901 -10.648 1.00 43.10 H new ATOM 0 HB2 LYS A 24 9.073 4.120 -11.890 1.00 70.51 H new ATOM 0 HB3 LYS A 24 10.039 2.658 -11.950 1.00 70.51 H new ATOM 0 HG2 LYS A 24 8.317 1.538 -13.307 1.00 50.04 H new ATOM 0 HG3 LYS A 24 7.277 2.944 -13.189 1.00 50.04 H new ATOM 0 HD2 LYS A 24 10.000 3.568 -14.166 1.00 75.51 H new ATOM 0 HD3 LYS A 24 9.120 2.466 -15.206 1.00 75.51 H new ATOM 0 HE2 LYS A 24 7.170 4.329 -14.659 1.00 11.24 H new ATOM 0 HE3 LYS A 24 8.606 5.332 -14.611 1.00 11.24 H new ATOM 0 HZ1 LYS A 24 7.678 5.235 -16.831 1.00 64.42 H new ATOM 0 HZ2 LYS A 24 9.216 4.516 -16.814 1.00 64.42 H new ATOM 0 HZ3 LYS A 24 7.825 3.544 -16.860 1.00 64.42 H new ATOM 322 N CYS A 25 7.235 0.453 -11.338 1.00 30.02 N ATOM 323 CA CYS A 25 7.067 -0.992 -11.432 1.00 34.12 C ATOM 324 C CYS A 25 7.588 -1.515 -12.767 1.00 52.35 C ATOM 325 O CYS A 25 7.483 -0.841 -13.793 1.00 1.33 O ATOM 326 CB CYS A 25 5.593 -1.367 -11.265 1.00 55.33 C ATOM 327 SG CYS A 25 5.058 -1.529 -9.531 1.00 71.14 S ATOM 0 H CYS A 25 6.506 0.993 -11.804 1.00 30.02 H new ATOM 0 HA CYS A 25 7.645 -1.453 -10.631 1.00 34.12 H new ATOM 0 HB2 CYS A 25 4.979 -0.611 -11.754 1.00 55.33 H new ATOM 0 HB3 CYS A 25 5.408 -2.310 -11.780 1.00 55.33 H new ATOM 332 N ILE A 26 8.149 -2.719 -12.747 1.00 33.01 N ATOM 333 CA ILE A 26 8.685 -3.332 -13.956 1.00 34.33 C ATOM 334 C ILE A 26 8.102 -4.725 -14.170 1.00 63.20 C ATOM 335 O ILE A 26 8.461 -5.674 -13.473 1.00 23.45 O ATOM 336 CB ILE A 26 10.221 -3.433 -13.903 1.00 15.25 C ATOM 337 CG1 ILE A 26 10.741 -4.247 -15.089 1.00 5.13 C ATOM 338 CG2 ILE A 26 10.665 -4.057 -12.588 1.00 63.34 C ATOM 339 CD1 ILE A 26 10.298 -3.710 -16.431 1.00 74.14 C ATOM 0 H ILE A 26 8.244 -3.290 -11.907 1.00 33.01 H new ATOM 0 HA ILE A 26 8.400 -2.689 -14.789 1.00 34.33 H new ATOM 0 HB ILE A 26 10.640 -2.429 -13.965 1.00 15.25 H new ATOM 0 HG12 ILE A 26 11.830 -4.266 -15.056 1.00 5.13 H new ATOM 0 HG13 ILE A 26 10.401 -5.278 -14.989 1.00 5.13 H new ATOM 0 HG21 ILE A 26 11.753 -4.122 -12.565 1.00 63.34 H new ATOM 0 HG22 ILE A 26 10.321 -3.440 -11.758 1.00 63.34 H new ATOM 0 HG23 ILE A 26 10.240 -5.057 -12.498 1.00 63.34 H new ATOM 0 HD11 ILE A 26 10.704 -4.336 -17.225 1.00 74.14 H new ATOM 0 HD12 ILE A 26 9.209 -3.716 -16.484 1.00 74.14 H new ATOM 0 HD13 ILE A 26 10.661 -2.689 -16.552 1.00 74.14 H new ATOM 351 N CYS A 27 7.202 -4.841 -15.141 1.00 24.32 N ATOM 352 CA CYS A 27 6.570 -6.118 -15.450 1.00 23.24 C ATOM 353 C CYS A 27 7.415 -6.919 -16.436 1.00 42.14 C ATOM 354 O CYS A 27 8.028 -6.356 -17.344 1.00 23.23 O ATOM 355 CB CYS A 27 5.171 -5.892 -16.025 1.00 71.43 C ATOM 356 SG CYS A 27 3.919 -5.442 -14.781 1.00 71.01 S ATOM 0 H CYS A 27 6.894 -4.065 -15.728 1.00 24.32 H new ATOM 0 HA CYS A 27 6.487 -6.688 -14.524 1.00 23.24 H new ATOM 0 HB2 CYS A 27 5.222 -5.103 -16.776 1.00 71.43 H new ATOM 0 HB3 CYS A 27 4.849 -6.799 -16.537 1.00 71.43 H new ATOM 361 N ARG A 28 7.442 -8.235 -16.252 1.00 52.24 N ATOM 362 CA ARG A 28 8.212 -9.113 -17.125 1.00 54.12 C ATOM 363 C ARG A 28 7.360 -10.285 -17.605 1.00 42.45 C ATOM 364 O ARG A 28 6.352 -10.629 -16.987 1.00 64.11 O ATOM 365 CB ARG A 28 9.451 -9.634 -16.395 1.00 74.51 C ATOM 366 CG ARG A 28 10.389 -10.435 -17.283 1.00 42.44 C ATOM 367 CD ARG A 28 11.787 -10.511 -16.690 1.00 64.23 C ATOM 368 NE ARG A 28 12.823 -10.328 -17.704 1.00 13.11 N ATOM 369 CZ ARG A 28 14.081 -10.010 -17.420 1.00 52.12 C ATOM 370 NH1 ARG A 28 14.457 -9.841 -16.160 1.00 65.22 N ATOM 371 NH2 ARG A 28 14.965 -9.860 -18.398 1.00 63.40 N ATOM 0 H ARG A 28 6.940 -8.717 -15.506 1.00 52.24 H new ATOM 0 HA ARG A 28 8.527 -8.535 -17.994 1.00 54.12 H new ATOM 0 HB2 ARG A 28 9.996 -8.789 -15.974 1.00 74.51 H new ATOM 0 HB3 ARG A 28 9.134 -10.258 -15.559 1.00 74.51 H new ATOM 0 HG2 ARG A 28 9.994 -11.442 -17.417 1.00 42.44 H new ATOM 0 HG3 ARG A 28 10.436 -9.977 -18.271 1.00 42.44 H new ATOM 0 HD2 ARG A 28 11.896 -9.748 -15.919 1.00 64.23 H new ATOM 0 HD3 ARG A 28 11.922 -11.477 -16.204 1.00 64.23 H new ATOM 0 HE ARG A 28 12.566 -10.451 -18.683 1.00 13.11 H new ATOM 0 HH11 ARG A 28 13.780 -9.955 -15.406 1.00 65.22 H new ATOM 0 HH12 ARG A 28 15.424 -9.597 -15.945 1.00 65.22 H new ATOM 0 HH21 ARG A 28 14.679 -9.989 -19.368 1.00 63.40 H new ATOM 0 HH22 ARG A 28 15.931 -9.616 -18.179 1.00 63.40 H new ATOM 385 N THR A 29 7.772 -10.894 -18.713 1.00 51.11 N ATOM 386 CA THR A 29 7.047 -12.025 -19.278 1.00 31.24 C ATOM 387 C THR A 29 8.001 -13.019 -19.930 1.00 71.21 C ATOM 388 O THR A 29 8.495 -12.788 -21.034 1.00 33.21 O ATOM 389 CB THR A 29 6.011 -11.565 -20.320 1.00 40.24 C ATOM 390 OG1 THR A 29 5.538 -10.253 -19.995 1.00 32.11 O ATOM 391 CG2 THR A 29 4.838 -12.532 -20.382 1.00 3.23 C ATOM 0 H THR A 29 8.604 -10.622 -19.237 1.00 51.11 H new ATOM 0 HA THR A 29 6.528 -12.512 -18.452 1.00 31.24 H new ATOM 0 HB THR A 29 6.496 -11.544 -21.296 1.00 40.24 H new ATOM 0 HG1 THR A 29 4.881 -9.967 -20.663 1.00 32.11 H new ATOM 0 HG21 THR A 29 4.120 -12.186 -21.125 1.00 3.23 H new ATOM 0 HG22 THR A 29 5.198 -13.523 -20.659 1.00 3.23 H new ATOM 0 HG23 THR A 29 4.355 -12.581 -19.406 1.00 3.23 H new ATOM 399 N VAL A 30 8.256 -14.127 -19.241 1.00 61.13 N ATOM 400 CA VAL A 30 9.150 -15.158 -19.755 1.00 40.11 C ATOM 401 C VAL A 30 8.692 -16.547 -19.325 1.00 53.12 C ATOM 402 O VAL A 30 8.347 -16.783 -18.167 1.00 64.41 O ATOM 403 CB VAL A 30 10.597 -14.936 -19.276 1.00 50.33 C ATOM 404 CG1 VAL A 30 11.560 -15.816 -20.058 1.00 74.43 C ATOM 405 CG2 VAL A 30 10.980 -13.469 -19.403 1.00 64.02 C ATOM 0 H VAL A 30 7.856 -14.334 -18.326 1.00 61.13 H new ATOM 0 HA VAL A 30 9.120 -15.089 -20.842 1.00 40.11 H new ATOM 0 HB VAL A 30 10.660 -15.216 -18.224 1.00 50.33 H new ATOM 0 HG11 VAL A 30 12.577 -15.645 -19.705 1.00 74.43 H new ATOM 0 HG12 VAL A 30 11.296 -16.863 -19.912 1.00 74.43 H new ATOM 0 HG13 VAL A 30 11.498 -15.571 -21.118 1.00 74.43 H new ATOM 0 HG21 VAL A 30 12.005 -13.330 -19.060 1.00 64.02 H new ATOM 0 HG22 VAL A 30 10.901 -13.161 -20.446 1.00 64.02 H new ATOM 0 HG23 VAL A 30 10.309 -12.864 -18.794 1.00 64.02 H new ATOM 415 N PRO A 31 8.687 -17.490 -20.279 1.00 51.11 N ATOM 416 CA PRO A 31 8.274 -18.873 -20.023 1.00 0.12 C ATOM 417 C PRO A 31 8.932 -19.453 -18.776 1.00 3.14 C ATOM 418 O PRO A 31 8.333 -20.259 -18.064 1.00 10.13 O ATOM 419 CB PRO A 31 8.744 -19.621 -21.273 1.00 5.13 C ATOM 420 CG PRO A 31 8.776 -18.586 -22.344 1.00 24.11 C ATOM 421 CD PRO A 31 9.085 -17.279 -21.681 1.00 53.20 C ATOM 0 HA PRO A 31 7.202 -18.951 -19.841 1.00 0.12 H new ATOM 0 HB2 PRO A 31 9.728 -20.065 -21.122 1.00 5.13 H new ATOM 0 HB3 PRO A 31 8.063 -20.433 -21.528 1.00 5.13 H new ATOM 0 HG2 PRO A 31 9.532 -18.828 -23.091 1.00 24.11 H new ATOM 0 HG3 PRO A 31 7.819 -18.538 -22.863 1.00 24.11 H new ATOM 0 HD2 PRO A 31 10.143 -17.030 -21.763 1.00 53.20 H new ATOM 0 HD3 PRO A 31 8.528 -16.459 -22.135 1.00 53.20 H new ATOM 429 N ARG A 32 10.168 -19.037 -18.517 1.00 32.34 N ATOM 430 CA ARG A 32 10.907 -19.517 -17.355 1.00 44.43 C ATOM 431 C ARG A 32 10.311 -18.963 -16.065 1.00 3.45 C ATOM 432 O ARG A 32 10.796 -17.971 -15.519 1.00 42.01 O ATOM 433 CB ARG A 32 12.380 -19.117 -17.462 1.00 24.43 C ATOM 434 CG ARG A 32 13.237 -20.138 -18.194 1.00 15.21 C ATOM 435 CD ARG A 32 14.496 -19.503 -18.762 1.00 24.13 C ATOM 436 NE ARG A 32 15.707 -20.146 -18.258 1.00 45.35 N ATOM 437 CZ ARG A 32 16.068 -21.385 -18.575 1.00 13.45 C ATOM 438 NH1 ARG A 32 15.314 -22.110 -19.389 1.00 30.32 N ATOM 439 NH2 ARG A 32 17.184 -21.900 -18.076 1.00 44.32 N ATOM 0 H ARG A 32 10.678 -18.369 -19.095 1.00 32.34 H new ATOM 0 HA ARG A 32 10.833 -20.604 -17.331 1.00 44.43 H new ATOM 0 HB2 ARG A 32 12.451 -18.159 -17.977 1.00 24.43 H new ATOM 0 HB3 ARG A 32 12.782 -18.970 -16.459 1.00 24.43 H new ATOM 0 HG2 ARG A 32 13.510 -20.942 -17.511 1.00 15.21 H new ATOM 0 HG3 ARG A 32 12.659 -20.588 -19.001 1.00 15.21 H new ATOM 0 HD2 ARG A 32 14.476 -19.569 -19.850 1.00 24.13 H new ATOM 0 HD3 ARG A 32 14.515 -18.443 -18.507 1.00 24.13 H new ATOM 0 HE ARG A 32 16.308 -19.615 -17.628 1.00 45.35 H new ATOM 0 HH11 ARG A 32 14.455 -21.717 -19.773 1.00 30.32 H new ATOM 0 HH12 ARG A 32 15.593 -23.061 -19.631 1.00 30.32 H new ATOM 0 HH21 ARG A 32 17.766 -21.345 -17.448 1.00 44.32 H new ATOM 0 HH22 ARG A 32 17.460 -22.851 -18.320 1.00 44.32 H new ATOM 453 N LYS A 33 9.256 -19.609 -15.581 1.00 61.30 N ATOM 454 CA LYS A 33 8.593 -19.183 -14.354 1.00 70.24 C ATOM 455 C LYS A 33 8.470 -17.664 -14.302 1.00 10.21 C ATOM 456 O LYS A 33 8.694 -17.049 -13.260 1.00 43.23 O ATOM 457 CB LYS A 33 9.365 -19.686 -13.132 1.00 53.41 C ATOM 458 CG LYS A 33 10.766 -19.110 -13.019 1.00 30.41 C ATOM 459 CD LYS A 33 11.342 -19.314 -11.628 1.00 32.53 C ATOM 460 CE LYS A 33 11.963 -18.035 -11.088 1.00 54.02 C ATOM 461 NZ LYS A 33 11.056 -17.338 -10.134 1.00 50.25 N ATOM 0 H LYS A 33 8.841 -20.431 -16.020 1.00 61.30 H new ATOM 0 HA LYS A 33 7.591 -19.611 -14.344 1.00 70.24 H new ATOM 0 HB2 LYS A 33 8.805 -19.437 -12.231 1.00 53.41 H new ATOM 0 HB3 LYS A 33 9.430 -20.773 -13.176 1.00 53.41 H new ATOM 0 HG2 LYS A 33 11.415 -19.583 -13.756 1.00 30.41 H new ATOM 0 HG3 LYS A 33 10.743 -18.045 -13.252 1.00 30.41 H new ATOM 0 HD2 LYS A 33 10.555 -19.651 -10.953 1.00 32.53 H new ATOM 0 HD3 LYS A 33 12.095 -20.101 -11.657 1.00 32.53 H new ATOM 0 HE2 LYS A 33 12.903 -18.270 -10.589 1.00 54.02 H new ATOM 0 HE3 LYS A 33 12.200 -17.368 -11.917 1.00 54.02 H new ATOM 0 HZ1 LYS A 33 11.515 -16.471 -9.788 1.00 50.25 H new ATOM 0 HZ2 LYS A 33 10.168 -17.091 -10.616 1.00 50.25 H new ATOM 0 HZ3 LYS A 33 10.850 -17.965 -9.330 1.00 50.25 H new ATOM 475 N GLY A 34 8.111 -17.064 -15.433 1.00 15.01 N ATOM 476 CA GLY A 34 7.963 -15.622 -15.493 1.00 54.41 C ATOM 477 C GLY A 34 6.629 -15.199 -16.078 1.00 24.42 C ATOM 478 O GLY A 34 6.577 -14.384 -16.999 1.00 3.13 O ATOM 0 H GLY A 34 7.920 -17.551 -16.309 1.00 15.01 H new ATOM 0 HA2 GLY A 34 8.064 -15.208 -14.490 1.00 54.41 H new ATOM 0 HA3 GLY A 34 8.769 -15.202 -16.094 1.00 54.41 H new ATOM 482 N VAL A 35 5.547 -15.757 -15.543 1.00 44.33 N ATOM 483 CA VAL A 35 4.207 -15.434 -16.018 1.00 43.32 C ATOM 484 C VAL A 35 3.740 -14.089 -15.472 1.00 72.31 C ATOM 485 O VAL A 35 3.011 -14.029 -14.483 1.00 22.43 O ATOM 486 CB VAL A 35 3.192 -16.520 -15.616 1.00 2.14 C ATOM 487 CG1 VAL A 35 1.777 -16.084 -15.964 1.00 21.11 C ATOM 488 CG2 VAL A 35 3.532 -17.842 -16.287 1.00 43.35 C ATOM 0 H VAL A 35 5.573 -16.434 -14.781 1.00 44.33 H new ATOM 0 HA VAL A 35 4.260 -15.382 -17.105 1.00 43.32 H new ATOM 0 HB VAL A 35 3.247 -16.662 -14.537 1.00 2.14 H new ATOM 0 HG11 VAL A 35 1.074 -16.864 -15.673 1.00 21.11 H new ATOM 0 HG12 VAL A 35 1.539 -15.163 -15.431 1.00 21.11 H new ATOM 0 HG13 VAL A 35 1.703 -15.912 -17.038 1.00 21.11 H new ATOM 0 HG21 VAL A 35 2.804 -18.598 -15.991 1.00 43.35 H new ATOM 0 HG22 VAL A 35 3.507 -17.718 -17.370 1.00 43.35 H new ATOM 0 HG23 VAL A 35 4.529 -18.159 -15.981 1.00 43.35 H new ATOM 498 N ASN A 36 4.164 -13.012 -16.125 1.00 1.14 N ATOM 499 CA ASN A 36 3.789 -11.667 -15.704 1.00 52.33 C ATOM 500 C ASN A 36 4.419 -11.322 -14.358 1.00 52.22 C ATOM 501 O ASN A 36 3.717 -11.058 -13.382 1.00 52.01 O ATOM 502 CB ASN A 36 2.266 -11.544 -15.614 1.00 24.31 C ATOM 503 CG ASN A 36 1.780 -10.141 -15.919 1.00 41.34 C ATOM 504 OD1 ASN A 36 1.886 -9.240 -15.087 1.00 20.13 O ATOM 505 ND2 ASN A 36 1.243 -9.949 -17.119 1.00 1.33 N ATOM 0 H ASN A 36 4.767 -13.044 -16.947 1.00 1.14 H new ATOM 0 HA ASN A 36 4.160 -10.964 -16.449 1.00 52.33 H new ATOM 0 HB2 ASN A 36 1.806 -12.244 -16.311 1.00 24.31 H new ATOM 0 HB3 ASN A 36 1.940 -11.829 -14.614 1.00 24.31 H new ATOM 0 HD21 ASN A 36 0.898 -9.026 -17.382 1.00 1.33 H new ATOM 0 HD22 ASN A 36 1.175 -10.725 -17.778 1.00 1.33 H new ATOM 512 N SER A 37 5.747 -11.325 -14.314 1.00 62.55 N ATOM 513 CA SER A 37 6.472 -11.016 -13.088 1.00 25.12 C ATOM 514 C SER A 37 6.730 -9.517 -12.972 1.00 40.23 C ATOM 515 O SER A 37 7.625 -8.977 -13.623 1.00 40.32 O ATOM 516 CB SER A 37 7.799 -11.777 -13.049 1.00 31.53 C ATOM 517 OG SER A 37 8.638 -11.287 -12.018 1.00 4.21 O ATOM 0 H SER A 37 6.343 -11.538 -15.114 1.00 62.55 H new ATOM 0 HA SER A 37 5.857 -11.328 -12.244 1.00 25.12 H new ATOM 0 HB2 SER A 37 7.608 -12.839 -12.893 1.00 31.53 H new ATOM 0 HB3 SER A 37 8.305 -11.682 -14.010 1.00 31.53 H new ATOM 0 HG SER A 37 9.479 -11.791 -12.013 1.00 4.21 H new ATOM 523 N CYS A 38 5.939 -8.849 -12.139 1.00 72.51 N ATOM 524 CA CYS A 38 6.079 -7.412 -11.937 1.00 33.51 C ATOM 525 C CYS A 38 6.700 -7.113 -10.576 1.00 14.34 C ATOM 526 O CYS A 38 6.065 -7.300 -9.537 1.00 72.25 O ATOM 527 CB CYS A 38 4.716 -6.725 -12.051 1.00 25.31 C ATOM 528 SG CYS A 38 3.846 -7.056 -13.617 1.00 13.45 S ATOM 0 H CYS A 38 5.194 -9.281 -11.592 1.00 72.51 H new ATOM 0 HA CYS A 38 6.740 -7.023 -12.712 1.00 33.51 H new ATOM 0 HB2 CYS A 38 4.087 -7.050 -11.222 1.00 25.31 H new ATOM 0 HB3 CYS A 38 4.853 -5.649 -11.944 1.00 25.31 H new ATOM 533 N ARG A 39 7.944 -6.646 -10.589 1.00 12.21 N ATOM 534 CA ARG A 39 8.651 -6.321 -9.356 1.00 41.11 C ATOM 535 C ARG A 39 8.807 -4.811 -9.201 1.00 11.14 C ATOM 536 O ARG A 39 8.693 -4.061 -10.171 1.00 13.05 O ATOM 537 CB ARG A 39 10.026 -6.991 -9.340 1.00 45.54 C ATOM 538 CG ARG A 39 9.967 -8.506 -9.443 1.00 43.24 C ATOM 539 CD ARG A 39 9.402 -9.129 -8.177 1.00 1.45 C ATOM 540 NE ARG A 39 8.122 -9.790 -8.416 1.00 11.44 N ATOM 541 CZ ARG A 39 7.612 -10.716 -7.612 1.00 13.02 C ATOM 542 NH1 ARG A 39 8.269 -11.088 -6.523 1.00 24.45 N ATOM 543 NH2 ARG A 39 6.441 -11.271 -7.897 1.00 32.52 N ATOM 0 H ARG A 39 8.483 -6.484 -11.440 1.00 12.21 H new ATOM 0 HA ARG A 39 8.062 -6.696 -8.519 1.00 41.11 H new ATOM 0 HB2 ARG A 39 10.620 -6.602 -10.167 1.00 45.54 H new ATOM 0 HB3 ARG A 39 10.543 -6.718 -8.420 1.00 45.54 H new ATOM 0 HG2 ARG A 39 9.351 -8.790 -10.296 1.00 43.24 H new ATOM 0 HG3 ARG A 39 10.967 -8.898 -9.628 1.00 43.24 H new ATOM 0 HD2 ARG A 39 10.115 -9.852 -7.780 1.00 1.45 H new ATOM 0 HD3 ARG A 39 9.275 -8.357 -7.418 1.00 1.45 H new ATOM 0 HE ARG A 39 7.591 -9.526 -9.246 1.00 11.44 H new ATOM 0 HH11 ARG A 39 9.169 -10.663 -6.300 1.00 24.45 H new ATOM 0 HH12 ARG A 39 7.875 -11.799 -5.908 1.00 24.45 H new ATOM 0 HH21 ARG A 39 5.932 -10.987 -8.734 1.00 32.52 H new ATOM 0 HH22 ARG A 39 6.050 -11.982 -7.279 1.00 32.52 H new ATOM 557 N CYS A 40 9.068 -4.372 -7.974 1.00 13.51 N ATOM 558 CA CYS A 40 9.238 -2.952 -7.690 1.00 3.22 C ATOM 559 C CYS A 40 10.642 -2.487 -8.066 1.00 41.42 C ATOM 560 O CYS A 40 11.620 -3.206 -7.866 1.00 71.53 O ATOM 561 CB CYS A 40 8.976 -2.672 -6.209 1.00 3.42 C ATOM 562 SG CYS A 40 8.315 -1.008 -5.872 1.00 54.05 S ATOM 0 H CYS A 40 9.166 -4.979 -7.161 1.00 13.51 H new ATOM 0 HA CYS A 40 8.517 -2.398 -8.291 1.00 3.22 H new ATOM 0 HB2 CYS A 40 8.274 -3.414 -5.829 1.00 3.42 H new ATOM 0 HB3 CYS A 40 9.906 -2.801 -5.656 1.00 3.42 H new ATOM 567 N MET A 41 10.732 -1.278 -8.612 1.00 24.11 N ATOM 568 CA MET A 41 12.016 -0.716 -9.015 1.00 23.12 C ATOM 569 C MET A 41 12.028 0.798 -8.832 1.00 42.31 C ATOM 570 O MET A 41 11.341 1.526 -9.550 1.00 12.05 O ATOM 571 CB MET A 41 12.316 -1.068 -10.473 1.00 40.22 C ATOM 572 CG MET A 41 13.703 -0.643 -10.928 1.00 52.02 C ATOM 573 SD MET A 41 15.017 -1.544 -10.085 1.00 20.33 S ATOM 574 CE MET A 41 16.191 -0.226 -9.782 1.00 64.23 C ATOM 0 H MET A 41 9.932 -0.670 -8.785 1.00 24.11 H new ATOM 0 HA MET A 41 12.789 -1.147 -8.379 1.00 23.12 H new ATOM 0 HB2 MET A 41 12.213 -2.145 -10.607 1.00 40.22 H new ATOM 0 HB3 MET A 41 11.572 -0.594 -11.113 1.00 40.22 H new ATOM 0 HG2 MET A 41 13.792 -0.800 -12.003 1.00 52.02 H new ATOM 0 HG3 MET A 41 13.828 0.425 -10.750 1.00 52.02 H new ATOM 0 HE1 MET A 41 17.063 -0.627 -9.265 1.00 64.23 H new ATOM 0 HE2 MET A 41 16.501 0.210 -10.731 1.00 64.23 H new ATOM 0 HE3 MET A 41 15.724 0.542 -9.165 1.00 64.23 H new TER 584 MET A 41