USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=7 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 37:sc= 0.743 USER MOD Set 1.2: A 36 ASN : amide:sc= -1.81! C(o=-1.1!,f=-3.1!) USER MOD Set 2.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 CYS N :NH3+ -141:sc= 0.673 (180deg=0.138) USER MOD Single : A 3 SER OG : rot 180:sc= -1.93 USER MOD Single : A 5 ASN : amide:sc= 0 X(o=0,f=-0.048) USER MOD Single : A 10 ASN : amide:sc= 0.138 K(o=0.14,f=-11!) 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= -0.805 K(o=-0.81,f=-1.5) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 33 LYS NZ :NH3+ -137:sc= 0 (180deg=-0.00663) USER MOD Single : A 37 SER OG : rot 51:sc= 0.177 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.176 0.501 0.447 1.00 52.12 N ATOM 2 CA CYS A 1 1.928 0.306 -0.786 1.00 62.35 C ATOM 3 C CYS A 1 3.035 -0.727 -0.591 1.00 11.42 C ATOM 4 O CYS A 1 3.389 -1.065 0.538 1.00 63.31 O ATOM 5 CB CYS A 1 2.530 1.631 -1.257 1.00 13.51 C ATOM 6 SG CYS A 1 3.278 2.623 0.076 1.00 61.14 S ATOM 0 H1 CYS A 1 0.166 0.612 0.224 1.00 52.12 H new ATOM 0 H2 CYS A 1 1.305 -0.324 1.067 1.00 52.12 H new ATOM 0 H3 CYS A 1 1.519 1.355 0.931 1.00 52.12 H new ATOM 0 HA CYS A 1 1.240 -0.063 -1.546 1.00 62.35 H new ATOM 0 HB2 CYS A 1 3.289 1.425 -2.012 1.00 13.51 H new ATOM 0 HB3 CYS A 1 1.751 2.220 -1.741 1.00 13.51 H new ATOM 11 N ALA A 2 3.577 -1.222 -1.699 1.00 34.35 N ATOM 12 CA ALA A 2 4.644 -2.214 -1.649 1.00 40.44 C ATOM 13 C ALA A 2 6.015 -1.545 -1.656 1.00 73.33 C ATOM 14 O ALA A 2 6.140 -0.367 -1.991 1.00 33.32 O ATOM 15 CB ALA A 2 4.520 -3.181 -2.818 1.00 4.34 C ATOM 0 H ALA A 2 3.295 -0.952 -2.641 1.00 34.35 H new ATOM 0 HA ALA A 2 4.546 -2.772 -0.718 1.00 40.44 H new ATOM 0 HB1 ALA A 2 5.323 -3.916 -2.769 1.00 4.34 H new ATOM 0 HB2 ALA A 2 3.558 -3.690 -2.768 1.00 4.34 H new ATOM 0 HB3 ALA A 2 4.590 -2.629 -3.756 1.00 4.34 H new ATOM 21 N SER A 3 7.040 -2.305 -1.284 1.00 41.32 N ATOM 22 CA SER A 3 8.402 -1.784 -1.243 1.00 74.23 C ATOM 23 C SER A 3 9.213 -2.292 -2.431 1.00 25.42 C ATOM 24 O SER A 3 8.778 -3.183 -3.160 1.00 70.44 O ATOM 25 CB SER A 3 9.085 -2.186 0.065 1.00 13.14 C ATOM 26 OG SER A 3 8.561 -3.406 0.560 1.00 31.13 O ATOM 0 H SER A 3 6.954 -3.283 -1.007 1.00 41.32 H new ATOM 0 HA SER A 3 8.351 -0.697 -1.298 1.00 74.23 H new ATOM 0 HB2 SER A 3 10.158 -2.287 -0.098 1.00 13.14 H new ATOM 0 HB3 SER A 3 8.948 -1.400 0.807 1.00 13.14 H new ATOM 0 HG SER A 3 9.015 -3.642 1.396 1.00 31.13 H new ATOM 32 N LYS A 4 10.397 -1.719 -2.619 1.00 3.02 N ATOM 33 CA LYS A 4 11.273 -2.113 -3.716 1.00 50.42 C ATOM 34 C LYS A 4 11.630 -3.593 -3.623 1.00 52.34 C ATOM 35 O LYS A 4 11.832 -4.125 -2.533 1.00 3.42 O ATOM 36 CB LYS A 4 12.549 -1.268 -3.706 1.00 1.13 C ATOM 37 CG LYS A 4 13.507 -1.600 -4.836 1.00 45.23 C ATOM 38 CD LYS A 4 14.870 -0.964 -4.617 1.00 21.10 C ATOM 39 CE LYS A 4 15.957 -1.696 -5.389 1.00 23.12 C ATOM 40 NZ LYS A 4 16.626 -0.809 -6.381 1.00 30.32 N ATOM 0 H LYS A 4 10.772 -0.979 -2.025 1.00 3.02 H new ATOM 0 HA LYS A 4 10.740 -1.944 -4.652 1.00 50.42 H new ATOM 0 HB2 LYS A 4 12.277 -0.214 -3.769 1.00 1.13 H new ATOM 0 HB3 LYS A 4 13.061 -1.409 -2.754 1.00 1.13 H new ATOM 0 HG2 LYS A 4 13.618 -2.682 -4.914 1.00 45.23 H new ATOM 0 HG3 LYS A 4 13.090 -1.253 -5.781 1.00 45.23 H new ATOM 0 HD2 LYS A 4 14.840 0.080 -4.930 1.00 21.10 H new ATOM 0 HD3 LYS A 4 15.110 -0.971 -3.554 1.00 21.10 H new ATOM 0 HE2 LYS A 4 16.699 -2.085 -4.691 1.00 23.12 H new ATOM 0 HE3 LYS A 4 15.523 -2.553 -5.903 1.00 23.12 H new ATOM 0 HZ1 LYS A 4 17.360 -1.345 -6.886 1.00 30.32 H new ATOM 0 HZ2 LYS A 4 15.923 -0.458 -7.062 1.00 30.32 H new ATOM 0 HZ3 LYS A 4 17.063 -0.004 -5.888 1.00 30.32 H new ATOM 54 N ASN A 5 11.706 -4.252 -4.775 1.00 42.31 N ATOM 55 CA ASN A 5 12.040 -5.671 -4.823 1.00 52.42 C ATOM 56 C ASN A 5 10.834 -6.526 -4.446 1.00 51.04 C ATOM 57 O ASN A 5 10.914 -7.754 -4.425 1.00 4.43 O ATOM 58 CB ASN A 5 13.208 -5.973 -3.882 1.00 72.45 C ATOM 59 CG ASN A 5 14.032 -7.159 -4.347 1.00 34.14 C ATOM 60 OD1 ASN A 5 14.615 -7.138 -5.430 1.00 41.54 O ATOM 61 ND2 ASN A 5 14.082 -8.202 -3.526 1.00 2.33 N ATOM 0 H ASN A 5 11.541 -3.826 -5.687 1.00 42.31 H new ATOM 0 HA ASN A 5 12.332 -5.916 -5.844 1.00 52.42 H new ATOM 0 HB2 ASN A 5 13.849 -5.095 -3.809 1.00 72.45 H new ATOM 0 HB3 ASN A 5 12.823 -6.171 -2.881 1.00 72.45 H new ATOM 0 HD21 ASN A 5 14.620 -9.029 -3.785 1.00 2.33 H new ATOM 0 HD22 ASN A 5 13.583 -8.176 -2.637 1.00 2.33 H new ATOM 68 N GLU A 6 9.717 -5.868 -4.151 1.00 43.31 N ATOM 69 CA GLU A 6 8.495 -6.568 -3.775 1.00 60.41 C ATOM 70 C GLU A 6 7.521 -6.632 -4.948 1.00 44.15 C ATOM 71 O GLU A 6 7.574 -5.803 -5.858 1.00 34.34 O ATOM 72 CB GLU A 6 7.830 -5.876 -2.583 1.00 61.44 C ATOM 73 CG GLU A 6 8.781 -5.604 -1.430 1.00 13.32 C ATOM 74 CD GLU A 6 8.243 -6.099 -0.101 1.00 40.32 C ATOM 75 OE1 GLU A 6 7.153 -5.643 0.304 1.00 42.21 O ATOM 76 OE2 GLU A 6 8.911 -6.941 0.533 1.00 25.22 O ATOM 0 H GLU A 6 9.634 -4.852 -4.165 1.00 43.31 H new ATOM 0 HA GLU A 6 8.763 -7.586 -3.492 1.00 60.41 H new ATOM 0 HB2 GLU A 6 7.397 -4.933 -2.916 1.00 61.44 H new ATOM 0 HB3 GLU A 6 7.007 -6.496 -2.226 1.00 61.44 H new ATOM 0 HG2 GLU A 6 9.738 -6.085 -1.632 1.00 13.32 H new ATOM 0 HG3 GLU A 6 8.970 -4.533 -1.365 1.00 13.32 H new ATOM 83 N ARG A 7 6.635 -7.621 -4.921 1.00 73.40 N ATOM 84 CA ARG A 7 5.650 -7.795 -5.982 1.00 44.24 C ATOM 85 C ARG A 7 4.615 -6.675 -5.952 1.00 14.32 C ATOM 86 O ARG A 7 4.049 -6.366 -4.902 1.00 42.14 O ATOM 87 CB ARG A 7 4.955 -9.151 -5.846 1.00 1.33 C ATOM 88 CG ARG A 7 4.294 -9.362 -4.494 1.00 33.43 C ATOM 89 CD ARG A 7 4.709 -10.686 -3.872 1.00 32.43 C ATOM 90 NE ARG A 7 4.114 -10.882 -2.552 1.00 43.51 N ATOM 91 CZ ARG A 7 4.305 -11.969 -1.814 1.00 32.23 C ATOM 92 NH1 ARG A 7 5.070 -12.954 -2.263 1.00 61.14 N ATOM 93 NH2 ARG A 7 3.730 -12.073 -0.623 1.00 35.15 N ATOM 0 H ARG A 7 6.579 -8.315 -4.176 1.00 73.40 H new ATOM 0 HA ARG A 7 6.173 -7.758 -6.938 1.00 44.24 H new ATOM 0 HB2 ARG A 7 4.201 -9.244 -6.628 1.00 1.33 H new ATOM 0 HB3 ARG A 7 5.686 -9.943 -6.012 1.00 1.33 H new ATOM 0 HG2 ARG A 7 4.562 -8.544 -3.825 1.00 33.43 H new ATOM 0 HG3 ARG A 7 3.210 -9.337 -4.610 1.00 33.43 H new ATOM 0 HD2 ARG A 7 4.412 -11.504 -4.529 1.00 32.43 H new ATOM 0 HD3 ARG A 7 5.795 -10.723 -3.789 1.00 32.43 H new ATOM 0 HE ARG A 7 3.519 -10.143 -2.177 1.00 43.51 H new ATOM 0 HH11 ARG A 7 5.514 -12.878 -3.178 1.00 61.14 H new ATOM 0 HH12 ARG A 7 5.215 -13.788 -1.693 1.00 61.14 H new ATOM 0 HH21 ARG A 7 3.141 -11.317 -0.274 1.00 35.15 H new ATOM 0 HH22 ARG A 7 3.877 -12.909 -0.057 1.00 35.15 H new ATOM 107 N CYS A 8 4.371 -6.069 -7.109 1.00 63.23 N ATOM 108 CA CYS A 8 3.405 -4.983 -7.216 1.00 40.23 C ATOM 109 C CYS A 8 2.363 -5.286 -8.289 1.00 14.42 C ATOM 110 O CYS A 8 2.419 -6.322 -8.949 1.00 42.25 O ATOM 111 CB CYS A 8 4.118 -3.668 -7.539 1.00 71.11 C ATOM 112 SG CYS A 8 5.444 -3.826 -8.778 1.00 72.14 S ATOM 0 H CYS A 8 4.830 -6.312 -7.987 1.00 63.23 H new ATOM 0 HA CYS A 8 2.896 -4.887 -6.257 1.00 40.23 H new ATOM 0 HB2 CYS A 8 3.383 -2.948 -7.899 1.00 71.11 H new ATOM 0 HB3 CYS A 8 4.540 -3.261 -6.620 1.00 71.11 H new ATOM 117 N GLY A 9 1.411 -4.372 -8.456 1.00 32.20 N ATOM 118 CA GLY A 9 0.369 -4.559 -9.449 1.00 63.41 C ATOM 119 C GLY A 9 0.475 -3.571 -10.593 1.00 54.51 C ATOM 120 O GLY A 9 1.184 -2.570 -10.494 1.00 61.44 O ATOM 0 H GLY A 9 1.343 -3.506 -7.921 1.00 32.20 H new ATOM 0 HA2 GLY A 9 0.425 -5.574 -9.843 1.00 63.41 H new ATOM 0 HA3 GLY A 9 -0.606 -4.455 -8.972 1.00 63.41 H new ATOM 124 N ASN A 10 -0.232 -3.851 -11.683 1.00 73.40 N ATOM 125 CA ASN A 10 -0.213 -2.980 -12.852 1.00 52.31 C ATOM 126 C ASN A 10 -1.379 -3.294 -13.784 1.00 74.32 C ATOM 127 O ASN A 10 -1.439 -4.370 -14.378 1.00 74.25 O ATOM 128 CB ASN A 10 1.111 -3.130 -13.605 1.00 15.25 C ATOM 129 CG ASN A 10 1.253 -2.123 -14.730 1.00 22.32 C ATOM 130 OD1 ASN A 10 0.282 -1.482 -15.130 1.00 50.55 O ATOM 131 ND2 ASN A 10 2.469 -1.981 -15.246 1.00 34.23 N ATOM 0 H ASN A 10 -0.825 -4.675 -11.781 1.00 73.40 H new ATOM 0 HA ASN A 10 -0.313 -1.951 -12.508 1.00 52.31 H new ATOM 0 HB2 ASN A 10 1.939 -3.009 -12.906 1.00 15.25 H new ATOM 0 HB3 ASN A 10 1.182 -4.138 -14.012 1.00 15.25 H new ATOM 0 HD21 ASN A 10 2.626 -1.319 -16.006 1.00 34.23 H new ATOM 0 HD22 ASN A 10 3.245 -2.534 -14.882 1.00 34.23 H new ATOM 138 N ALA A 11 -2.304 -2.347 -13.907 1.00 64.21 N ATOM 139 CA ALA A 11 -3.466 -2.522 -14.769 1.00 14.35 C ATOM 140 C ALA A 11 -3.049 -2.700 -16.224 1.00 53.35 C ATOM 141 O ALA A 11 -3.713 -3.400 -16.990 1.00 60.10 O ATOM 142 CB ALA A 11 -4.409 -1.336 -14.629 1.00 15.12 C ATOM 0 H ALA A 11 -2.271 -1.451 -13.420 1.00 64.21 H new ATOM 0 HA ALA A 11 -3.987 -3.426 -14.456 1.00 14.35 H new ATOM 0 HB1 ALA A 11 -5.273 -1.479 -15.278 1.00 15.12 H new ATOM 0 HB2 ALA A 11 -4.742 -1.256 -13.594 1.00 15.12 H new ATOM 0 HB3 ALA A 11 -3.889 -0.422 -14.914 1.00 15.12 H new ATOM 148 N LEU A 12 -1.947 -2.061 -16.601 1.00 61.43 N ATOM 149 CA LEU A 12 -1.441 -2.149 -17.967 1.00 11.32 C ATOM 150 C LEU A 12 -1.108 -3.591 -18.333 1.00 23.41 C ATOM 151 O LEU A 12 -1.048 -3.946 -19.510 1.00 51.15 O ATOM 152 CB LEU A 12 -0.200 -1.269 -18.129 1.00 61.52 C ATOM 153 CG LEU A 12 0.031 -0.685 -19.523 1.00 51.11 C ATOM 154 CD1 LEU A 12 -0.489 0.742 -19.596 1.00 53.33 C ATOM 155 CD2 LEU A 12 1.508 -0.735 -19.885 1.00 22.33 C ATOM 0 H LEU A 12 -1.387 -1.477 -15.981 1.00 61.43 H new ATOM 0 HA LEU A 12 -2.221 -1.795 -18.641 1.00 11.32 H new ATOM 0 HB2 LEU A 12 -0.268 -0.445 -17.418 1.00 61.52 H new ATOM 0 HB3 LEU A 12 0.676 -1.856 -17.853 1.00 61.52 H new ATOM 0 HG LEU A 12 -0.520 -1.289 -20.244 1.00 51.11 H new ATOM 0 HD11 LEU A 12 -0.316 1.142 -20.595 1.00 53.33 H new ATOM 0 HD12 LEU A 12 -1.558 0.751 -19.381 1.00 53.33 H new ATOM 0 HD13 LEU A 12 0.033 1.358 -18.864 1.00 53.33 H new ATOM 0 HD21 LEU A 12 1.653 -0.315 -20.880 1.00 22.33 H new ATOM 0 HD22 LEU A 12 2.080 -0.156 -19.160 1.00 22.33 H new ATOM 0 HD23 LEU A 12 1.850 -1.770 -19.874 1.00 22.33 H new ATOM 167 N TYR A 13 -0.893 -4.420 -17.317 1.00 14.54 N ATOM 168 CA TYR A 13 -0.566 -5.824 -17.531 1.00 61.02 C ATOM 169 C TYR A 13 -1.691 -6.728 -17.035 1.00 43.41 C ATOM 170 O TYR A 13 -1.474 -7.901 -16.737 1.00 61.31 O ATOM 171 CB TYR A 13 0.740 -6.179 -16.819 1.00 64.42 C ATOM 172 CG TYR A 13 1.973 -5.947 -17.664 1.00 32.51 C ATOM 173 CD1 TYR A 13 2.509 -4.674 -17.811 1.00 70.30 C ATOM 174 CD2 TYR A 13 2.602 -7.002 -18.314 1.00 72.21 C ATOM 175 CE1 TYR A 13 3.634 -4.458 -18.582 1.00 43.24 C ATOM 176 CE2 TYR A 13 3.728 -6.795 -19.086 1.00 65.43 C ATOM 177 CZ TYR A 13 4.241 -5.521 -19.218 1.00 34.42 C ATOM 178 OH TYR A 13 5.363 -5.310 -19.986 1.00 34.21 O ATOM 0 H TYR A 13 -0.940 -4.143 -16.336 1.00 14.54 H new ATOM 0 HA TYR A 13 -0.443 -5.983 -18.602 1.00 61.02 H new ATOM 0 HB2 TYR A 13 0.819 -5.588 -15.906 1.00 64.42 H new ATOM 0 HB3 TYR A 13 0.707 -7.226 -16.519 1.00 64.42 H new ATOM 0 HD1 TYR A 13 2.038 -3.839 -17.314 1.00 70.30 H new ATOM 0 HD2 TYR A 13 2.203 -8.001 -18.214 1.00 72.21 H new ATOM 0 HE1 TYR A 13 4.037 -3.461 -18.687 1.00 43.24 H new ATOM 0 HE2 TYR A 13 4.205 -7.626 -19.584 1.00 65.43 H new ATOM 0 HH TYR A 13 5.667 -6.162 -20.363 1.00 34.21 H new ATOM 188 N GLY A 14 -2.895 -6.170 -16.950 1.00 21.21 N ATOM 189 CA GLY A 14 -4.037 -6.939 -16.490 1.00 51.44 C ATOM 190 C GLY A 14 -3.773 -7.637 -15.171 1.00 71.13 C ATOM 191 O GLY A 14 -4.288 -8.728 -14.923 1.00 11.10 O ATOM 0 H GLY A 14 -3.100 -5.200 -17.191 1.00 21.21 H new ATOM 0 HA2 GLY A 14 -4.897 -6.278 -16.382 1.00 51.44 H new ATOM 0 HA3 GLY A 14 -4.299 -7.681 -17.244 1.00 51.44 H new ATOM 195 N THR A 15 -2.966 -7.009 -14.322 1.00 13.24 N ATOM 196 CA THR A 15 -2.632 -7.578 -13.022 1.00 52.11 C ATOM 197 C THR A 15 -3.070 -6.656 -11.889 1.00 72.54 C ATOM 198 O THR A 15 -2.686 -5.488 -11.842 1.00 3.24 O ATOM 199 CB THR A 15 -1.120 -7.843 -12.897 1.00 71.41 C ATOM 200 OG1 THR A 15 -0.387 -6.851 -13.623 1.00 3.41 O ATOM 201 CG2 THR A 15 -0.768 -9.227 -13.423 1.00 53.35 C ATOM 0 H THR A 15 -2.531 -6.106 -14.511 1.00 13.24 H new ATOM 0 HA THR A 15 -3.167 -8.524 -12.944 1.00 52.11 H new ATOM 0 HB THR A 15 -0.851 -7.793 -11.842 1.00 71.41 H new ATOM 0 HG1 THR A 15 -0.835 -5.984 -13.535 1.00 3.41 H new ATOM 0 HG21 THR A 15 0.305 -9.392 -13.324 1.00 53.35 H new ATOM 0 HG22 THR A 15 -1.305 -9.982 -12.849 1.00 53.35 H new ATOM 0 HG23 THR A 15 -1.051 -9.300 -14.473 1.00 53.35 H new ATOM 209 N LYS A 16 -3.876 -7.189 -10.978 1.00 34.54 N ATOM 210 CA LYS A 16 -4.366 -6.416 -9.843 1.00 21.14 C ATOM 211 C LYS A 16 -3.522 -6.680 -8.600 1.00 31.33 C ATOM 212 O LYS A 16 -3.774 -7.628 -7.857 1.00 24.12 O ATOM 213 CB LYS A 16 -5.831 -6.758 -9.560 1.00 5.11 C ATOM 214 CG LYS A 16 -6.801 -6.143 -10.553 1.00 53.01 C ATOM 215 CD LYS A 16 -8.137 -6.866 -10.548 1.00 35.52 C ATOM 216 CE LYS A 16 -8.407 -7.548 -11.880 1.00 74.34 C ATOM 217 NZ LYS A 16 -9.800 -8.070 -11.965 1.00 2.53 N ATOM 0 H LYS A 16 -4.204 -8.154 -11.003 1.00 34.54 H new ATOM 0 HA LYS A 16 -4.289 -5.358 -10.096 1.00 21.14 H new ATOM 0 HB2 LYS A 16 -5.951 -7.841 -9.571 1.00 5.11 H new ATOM 0 HB3 LYS A 16 -6.087 -6.419 -8.556 1.00 5.11 H new ATOM 0 HG2 LYS A 16 -6.954 -5.092 -10.310 1.00 53.01 H new ATOM 0 HG3 LYS A 16 -6.370 -6.179 -11.554 1.00 53.01 H new ATOM 0 HD2 LYS A 16 -8.147 -7.608 -9.750 1.00 35.52 H new ATOM 0 HD3 LYS A 16 -8.935 -6.156 -10.333 1.00 35.52 H new ATOM 0 HE2 LYS A 16 -8.234 -6.841 -12.691 1.00 74.34 H new ATOM 0 HE3 LYS A 16 -7.703 -8.369 -12.017 1.00 74.34 H new ATOM 0 HZ1 LYS A 16 -9.944 -8.527 -12.888 1.00 2.53 H new ATOM 0 HZ2 LYS A 16 -9.958 -8.764 -11.206 1.00 2.53 H new ATOM 0 HZ3 LYS A 16 -10.472 -7.284 -11.860 1.00 2.53 H new ATOM 231 N GLY A 17 -2.520 -5.834 -8.379 1.00 32.40 N ATOM 232 CA GLY A 17 -1.656 -5.993 -7.224 1.00 61.31 C ATOM 233 C GLY A 17 -1.441 -4.692 -6.477 1.00 52.01 C ATOM 234 O GLY A 17 -1.925 -3.634 -6.879 1.00 43.52 O ATOM 0 H GLY A 17 -2.291 -5.042 -8.979 1.00 32.40 H new ATOM 0 HA2 GLY A 17 -2.091 -6.729 -6.548 1.00 61.31 H new ATOM 0 HA3 GLY A 17 -0.692 -6.387 -7.547 1.00 61.31 H new ATOM 238 N PRO A 18 -0.701 -4.761 -5.361 1.00 30.13 N ATOM 239 CA PRO A 18 -0.408 -3.588 -4.532 1.00 25.45 C ATOM 240 C PRO A 18 0.544 -2.616 -5.219 1.00 41.44 C ATOM 241 O PRO A 18 1.436 -3.025 -5.961 1.00 41.44 O ATOM 242 CB PRO A 18 0.250 -4.190 -3.287 1.00 10.42 C ATOM 243 CG PRO A 18 0.832 -5.480 -3.752 1.00 12.05 C ATOM 244 CD PRO A 18 -0.093 -5.989 -4.822 1.00 71.51 C ATOM 0 HA PRO A 18 -1.304 -3.005 -4.319 1.00 25.45 H new ATOM 0 HB2 PRO A 18 1.020 -3.530 -2.888 1.00 10.42 H new ATOM 0 HB3 PRO A 18 -0.478 -4.348 -2.492 1.00 10.42 H new ATOM 0 HG2 PRO A 18 1.839 -5.335 -4.143 1.00 12.05 H new ATOM 0 HG3 PRO A 18 0.908 -6.192 -2.931 1.00 12.05 H new ATOM 0 HD2 PRO A 18 0.448 -6.541 -5.591 1.00 71.51 H new ATOM 0 HD3 PRO A 18 -0.845 -6.664 -4.415 1.00 71.51 H new ATOM 252 N GLY A 19 0.348 -1.325 -4.967 1.00 50.24 N ATOM 253 CA GLY A 19 1.197 -0.314 -5.570 1.00 41.01 C ATOM 254 C GLY A 19 2.596 -0.308 -4.985 1.00 55.44 C ATOM 255 O GLY A 19 3.101 -1.345 -4.555 1.00 4.50 O ATOM 0 H GLY A 19 -0.383 -0.961 -4.356 1.00 50.24 H new ATOM 0 HA2 GLY A 19 1.256 -0.487 -6.644 1.00 41.01 H new ATOM 0 HA3 GLY A 19 0.744 0.667 -5.430 1.00 41.01 H new ATOM 259 N CYS A 20 3.224 0.863 -4.971 1.00 14.34 N ATOM 260 CA CYS A 20 4.573 1.001 -4.437 1.00 2.04 C ATOM 261 C CYS A 20 4.785 2.392 -3.846 1.00 30.25 C ATOM 262 O CYS A 20 4.361 3.394 -4.421 1.00 44.53 O ATOM 263 CB CYS A 20 5.607 0.738 -5.533 1.00 43.01 C ATOM 264 SG CYS A 20 6.071 -1.015 -5.713 1.00 54.53 S ATOM 0 H CYS A 20 2.820 1.730 -5.324 1.00 14.34 H new ATOM 0 HA CYS A 20 4.699 0.265 -3.643 1.00 2.04 H new ATOM 0 HB2 CYS A 20 5.213 1.098 -6.483 1.00 43.01 H new ATOM 0 HB3 CYS A 20 6.503 1.320 -5.319 1.00 43.01 H new ATOM 269 N CYS A 21 5.444 2.445 -2.693 1.00 35.54 N ATOM 270 CA CYS A 21 5.712 3.711 -2.022 1.00 63.21 C ATOM 271 C CYS A 21 6.746 4.526 -2.794 1.00 1.15 C ATOM 272 O CYS A 21 6.737 5.756 -2.753 1.00 64.45 O ATOM 273 CB CYS A 21 6.205 3.462 -0.595 1.00 74.10 C ATOM 274 SG CYS A 21 5.195 2.270 0.342 1.00 25.52 S ATOM 0 H CYS A 21 5.802 1.625 -2.204 1.00 35.54 H new ATOM 0 HA CYS A 21 4.782 4.278 -1.984 1.00 63.21 H new ATOM 0 HB2 CYS A 21 7.232 3.100 -0.635 1.00 74.10 H new ATOM 0 HB3 CYS A 21 6.222 4.410 -0.057 1.00 74.10 H new ATOM 279 N ASN A 22 7.636 3.831 -3.495 1.00 55.34 N ATOM 280 CA ASN A 22 8.676 4.490 -4.276 1.00 43.32 C ATOM 281 C ASN A 22 9.272 3.534 -5.305 1.00 52.34 C ATOM 282 O ASN A 22 9.692 2.428 -4.970 1.00 61.22 O ATOM 283 CB ASN A 22 9.778 5.016 -3.354 1.00 45.25 C ATOM 284 CG ASN A 22 10.189 4.001 -2.306 1.00 33.53 C ATOM 285 OD1 ASN A 22 9.910 2.809 -2.437 1.00 61.44 O ATOM 286 ND2 ASN A 22 10.854 4.469 -1.257 1.00 1.54 N ATOM 0 H ASN A 22 7.658 2.812 -3.538 1.00 55.34 H new ATOM 0 HA ASN A 22 8.223 5.328 -4.805 1.00 43.32 H new ATOM 0 HB2 ASN A 22 10.648 5.290 -3.951 1.00 45.25 H new ATOM 0 HB3 ASN A 22 9.432 5.924 -2.860 1.00 45.25 H new ATOM 0 HD21 ASN A 22 11.155 3.833 -0.519 1.00 1.54 H new ATOM 0 HD22 ASN A 22 11.064 5.465 -1.189 1.00 1.54 H new ATOM 293 N GLY A 23 9.305 3.971 -6.561 1.00 74.41 N ATOM 294 CA GLY A 23 9.851 3.142 -7.620 1.00 53.11 C ATOM 295 C GLY A 23 8.792 2.686 -8.604 1.00 53.31 C ATOM 296 O GLY A 23 7.640 2.463 -8.230 1.00 22.33 O ATOM 0 H GLY A 23 8.964 4.883 -6.863 1.00 74.41 H new ATOM 0 HA2 GLY A 23 10.622 3.699 -8.153 1.00 53.11 H new ATOM 0 HA3 GLY A 23 10.335 2.269 -7.181 1.00 53.11 H new ATOM 300 N LYS A 24 9.180 2.549 -9.867 1.00 51.14 N ATOM 301 CA LYS A 24 8.256 2.117 -10.910 1.00 2.54 C ATOM 302 C LYS A 24 8.215 0.596 -11.004 1.00 70.40 C ATOM 303 O LYS A 24 9.232 -0.075 -10.828 1.00 65.30 O ATOM 304 CB LYS A 24 8.664 2.712 -12.260 1.00 21.15 C ATOM 305 CG LYS A 24 8.131 4.115 -12.492 1.00 71.14 C ATOM 306 CD LYS A 24 8.082 4.454 -13.973 1.00 12.33 C ATOM 307 CE LYS A 24 8.055 5.958 -14.199 1.00 44.12 C ATOM 308 NZ LYS A 24 9.379 6.475 -14.644 1.00 50.35 N ATOM 0 H LYS A 24 10.129 2.731 -10.194 1.00 51.14 H new ATOM 0 HA LYS A 24 7.260 2.474 -10.649 1.00 2.54 H new ATOM 0 HB2 LYS A 24 9.752 2.730 -12.326 1.00 21.15 H new ATOM 0 HB3 LYS A 24 8.307 2.060 -13.058 1.00 21.15 H new ATOM 0 HG2 LYS A 24 7.132 4.201 -12.065 1.00 71.14 H new ATOM 0 HG3 LYS A 24 8.763 4.836 -11.973 1.00 71.14 H new ATOM 0 HD2 LYS A 24 8.949 4.025 -14.475 1.00 12.33 H new ATOM 0 HD3 LYS A 24 7.198 4.001 -14.422 1.00 12.33 H new ATOM 0 HE2 LYS A 24 7.300 6.199 -14.948 1.00 44.12 H new ATOM 0 HE3 LYS A 24 7.761 6.459 -13.277 1.00 44.12 H new ATOM 0 HZ1 LYS A 24 9.320 7.503 -14.787 1.00 50.35 H new ATOM 0 HZ2 LYS A 24 10.095 6.267 -13.918 1.00 50.35 H new ATOM 0 HZ3 LYS A 24 9.648 6.016 -15.537 1.00 50.35 H new ATOM 322 N CYS A 25 7.033 0.056 -11.284 1.00 42.51 N ATOM 323 CA CYS A 25 6.859 -1.386 -11.403 1.00 62.13 C ATOM 324 C CYS A 25 7.388 -1.889 -12.744 1.00 12.15 C ATOM 325 O CYS A 25 7.244 -1.222 -13.769 1.00 11.14 O ATOM 326 CB CYS A 25 5.382 -1.757 -11.254 1.00 3.35 C ATOM 327 SG CYS A 25 5.099 -3.404 -10.529 1.00 11.22 S ATOM 0 H CYS A 25 6.181 0.597 -11.433 1.00 42.51 H new ATOM 0 HA CYS A 25 7.429 -1.862 -10.605 1.00 62.13 H new ATOM 0 HB2 CYS A 25 4.891 -1.009 -10.632 1.00 3.35 H new ATOM 0 HB3 CYS A 25 4.908 -1.717 -12.235 1.00 3.35 H new ATOM 332 N ILE A 26 7.999 -3.069 -12.727 1.00 41.51 N ATOM 333 CA ILE A 26 8.548 -3.661 -13.941 1.00 34.14 C ATOM 334 C ILE A 26 7.990 -5.062 -14.169 1.00 53.21 C ATOM 335 O ILE A 26 8.410 -6.023 -13.524 1.00 4.52 O ATOM 336 CB ILE A 26 10.085 -3.736 -13.886 1.00 11.35 C ATOM 337 CG1 ILE A 26 10.625 -4.488 -15.104 1.00 13.32 C ATOM 338 CG2 ILE A 26 10.537 -4.409 -12.598 1.00 53.40 C ATOM 339 CD1 ILE A 26 11.838 -3.835 -15.728 1.00 51.42 C ATOM 0 H ILE A 26 8.126 -3.633 -11.887 1.00 41.51 H new ATOM 0 HA ILE A 26 8.254 -3.015 -14.768 1.00 34.14 H new ATOM 0 HB ILE A 26 10.484 -2.722 -13.903 1.00 11.35 H new ATOM 0 HG12 ILE A 26 10.882 -5.505 -14.808 1.00 13.32 H new ATOM 0 HG13 ILE A 26 9.837 -4.563 -15.853 1.00 13.32 H new ATOM 0 HG21 ILE A 26 11.626 -4.455 -12.574 1.00 53.40 H new ATOM 0 HG22 ILE A 26 10.179 -3.836 -11.743 1.00 53.40 H new ATOM 0 HG23 ILE A 26 10.131 -5.419 -12.553 1.00 53.40 H new ATOM 0 HD11 ILE A 26 12.166 -4.422 -16.586 1.00 51.42 H new ATOM 0 HD12 ILE A 26 11.581 -2.827 -16.055 1.00 51.42 H new ATOM 0 HD13 ILE A 26 12.642 -3.784 -14.994 1.00 51.42 H new ATOM 351 N CYS A 27 7.041 -5.171 -15.093 1.00 31.30 N ATOM 352 CA CYS A 27 6.425 -6.454 -15.409 1.00 62.41 C ATOM 353 C CYS A 27 7.190 -7.166 -16.521 1.00 44.44 C ATOM 354 O CYS A 27 7.351 -6.631 -17.619 1.00 1.45 O ATOM 355 CB CYS A 27 4.967 -6.255 -15.825 1.00 75.04 C ATOM 356 SG CYS A 27 3.938 -5.440 -14.562 1.00 75.22 S ATOM 0 H CYS A 27 6.682 -4.386 -15.636 1.00 31.30 H new ATOM 0 HA CYS A 27 6.459 -7.075 -14.514 1.00 62.41 H new ATOM 0 HB2 CYS A 27 4.939 -5.662 -16.739 1.00 75.04 H new ATOM 0 HB3 CYS A 27 4.532 -7.226 -16.061 1.00 75.04 H new ATOM 361 N ARG A 28 7.660 -8.374 -16.230 1.00 32.31 N ATOM 362 CA ARG A 28 8.409 -9.159 -17.204 1.00 52.43 C ATOM 363 C ARG A 28 7.577 -10.332 -17.712 1.00 73.44 C ATOM 364 O ARG A 28 6.620 -10.757 -17.064 1.00 14.42 O ATOM 365 CB ARG A 28 9.710 -9.672 -16.586 1.00 22.14 C ATOM 366 CG ARG A 28 10.670 -10.274 -17.599 1.00 21.35 C ATOM 367 CD ARG A 28 11.022 -9.279 -18.693 1.00 55.11 C ATOM 368 NE ARG A 28 12.399 -9.435 -19.154 1.00 34.42 N ATOM 369 CZ ARG A 28 12.936 -8.707 -20.126 1.00 13.42 C ATOM 370 NH1 ARG A 28 12.216 -7.775 -20.736 1.00 75.50 N ATOM 371 NH2 ARG A 28 14.196 -8.908 -20.489 1.00 31.12 N ATOM 0 H ARG A 28 7.535 -8.831 -15.327 1.00 32.31 H new ATOM 0 HA ARG A 28 8.647 -8.512 -18.048 1.00 52.43 H new ATOM 0 HB2 ARG A 28 10.207 -8.850 -16.072 1.00 22.14 H new ATOM 0 HB3 ARG A 28 9.473 -10.423 -15.832 1.00 22.14 H new ATOM 0 HG2 ARG A 28 11.580 -10.596 -17.093 1.00 21.35 H new ATOM 0 HG3 ARG A 28 10.221 -11.162 -18.044 1.00 21.35 H new ATOM 0 HD2 ARG A 28 10.341 -9.410 -19.534 1.00 55.11 H new ATOM 0 HD3 ARG A 28 10.877 -8.265 -18.321 1.00 55.11 H new ATOM 0 HE ARG A 28 12.980 -10.142 -18.704 1.00 34.42 H new ATOM 0 HH11 ARG A 28 11.247 -7.616 -20.459 1.00 75.50 H new ATOM 0 HH12 ARG A 28 12.631 -7.217 -21.482 1.00 75.50 H new ATOM 0 HH21 ARG A 28 14.754 -9.623 -20.021 1.00 31.12 H new ATOM 0 HH22 ARG A 28 14.607 -8.348 -21.236 1.00 31.12 H new ATOM 385 N THR A 29 7.948 -10.854 -18.878 1.00 13.32 N ATOM 386 CA THR A 29 7.235 -11.977 -19.474 1.00 45.31 C ATOM 387 C THR A 29 8.194 -12.909 -20.206 1.00 72.31 C ATOM 388 O THR A 29 8.656 -12.603 -21.306 1.00 35.15 O ATOM 389 CB THR A 29 6.152 -11.496 -20.458 1.00 64.44 C ATOM 390 OG1 THR A 29 6.528 -10.235 -21.022 1.00 52.15 O ATOM 391 CG2 THR A 29 4.807 -11.365 -19.761 1.00 31.41 C ATOM 0 H THR A 29 8.738 -10.517 -19.428 1.00 13.32 H new ATOM 0 HA THR A 29 6.758 -12.519 -18.658 1.00 45.31 H new ATOM 0 HB THR A 29 6.060 -12.236 -21.253 1.00 64.44 H new ATOM 0 HG1 THR A 29 5.835 -9.937 -21.648 1.00 52.15 H new ATOM 0 HG21 THR A 29 4.058 -11.024 -20.476 1.00 31.41 H new ATOM 0 HG22 THR A 29 4.510 -12.333 -19.359 1.00 31.41 H new ATOM 0 HG23 THR A 29 4.887 -10.643 -18.948 1.00 31.41 H new ATOM 399 N VAL A 30 8.489 -14.050 -19.590 1.00 11.40 N ATOM 400 CA VAL A 30 9.391 -15.028 -20.184 1.00 64.34 C ATOM 401 C VAL A 30 9.062 -16.439 -19.710 1.00 32.12 C ATOM 402 O VAL A 30 8.736 -16.669 -18.545 1.00 14.30 O ATOM 403 CB VAL A 30 10.861 -14.715 -19.846 1.00 50.10 C ATOM 404 CG1 VAL A 30 11.265 -13.365 -20.419 1.00 72.00 C ATOM 405 CG2 VAL A 30 11.080 -14.752 -18.341 1.00 43.31 C ATOM 0 H VAL A 30 8.116 -14.319 -18.680 1.00 11.40 H new ATOM 0 HA VAL A 30 9.254 -14.969 -21.264 1.00 64.34 H new ATOM 0 HB VAL A 30 11.491 -15.479 -20.301 1.00 50.10 H new ATOM 0 HG11 VAL A 30 12.306 -13.161 -20.170 1.00 72.00 H new ATOM 0 HG12 VAL A 30 11.147 -13.380 -21.502 1.00 72.00 H new ATOM 0 HG13 VAL A 30 10.631 -12.586 -19.995 1.00 72.00 H new ATOM 0 HG21 VAL A 30 12.124 -14.529 -18.120 1.00 43.31 H new ATOM 0 HG22 VAL A 30 10.441 -14.010 -17.862 1.00 43.31 H new ATOM 0 HG23 VAL A 30 10.833 -15.743 -17.962 1.00 43.31 H new ATOM 415 N PRO A 31 9.149 -17.409 -20.632 1.00 74.11 N ATOM 416 CA PRO A 31 8.864 -18.815 -20.331 1.00 64.32 C ATOM 417 C PRO A 31 9.568 -19.291 -19.065 1.00 10.24 C ATOM 418 O PRO A 31 9.081 -20.184 -18.371 1.00 64.01 O ATOM 419 CB PRO A 31 9.408 -19.557 -21.555 1.00 53.22 C ATOM 420 CG PRO A 31 9.349 -18.559 -22.660 1.00 15.13 C ATOM 421 CD PRO A 31 9.531 -17.208 -22.040 1.00 4.33 C ATOM 0 HA PRO A 31 7.803 -18.985 -20.148 1.00 64.32 H new ATOM 0 HB2 PRO A 31 10.428 -19.902 -21.388 1.00 53.22 H new ATOM 0 HB3 PRO A 31 8.807 -20.437 -21.784 1.00 53.22 H new ATOM 0 HG2 PRO A 31 10.128 -18.753 -23.397 1.00 15.13 H new ATOM 0 HG3 PRO A 31 8.394 -18.618 -23.182 1.00 15.13 H new ATOM 0 HD2 PRO A 31 10.561 -16.863 -22.129 1.00 4.33 H new ATOM 0 HD3 PRO A 31 8.902 -16.460 -22.522 1.00 4.33 H new ATOM 429 N ARG A 32 10.715 -18.688 -18.769 1.00 31.14 N ATOM 430 CA ARG A 32 11.485 -19.051 -17.585 1.00 65.04 C ATOM 431 C ARG A 32 10.807 -18.541 -16.317 1.00 71.43 C ATOM 432 O ARG A 32 11.251 -17.567 -15.711 1.00 5.52 O ATOM 433 CB ARG A 32 12.903 -18.485 -17.681 1.00 4.23 C ATOM 434 CG ARG A 32 13.765 -18.792 -16.467 1.00 30.51 C ATOM 435 CD ARG A 32 15.242 -18.592 -16.767 1.00 2.31 C ATOM 436 NE ARG A 32 16.079 -19.570 -16.077 1.00 12.34 N ATOM 437 CZ ARG A 32 16.278 -20.807 -16.516 1.00 74.32 C ATOM 438 NH1 ARG A 32 15.703 -21.216 -17.639 1.00 44.33 N ATOM 439 NH2 ARG A 32 17.053 -21.639 -15.832 1.00 73.12 N ATOM 0 H ARG A 32 11.131 -17.946 -19.332 1.00 31.14 H new ATOM 0 HA ARG A 32 11.537 -20.139 -17.535 1.00 65.04 H new ATOM 0 HB2 ARG A 32 13.387 -18.888 -18.571 1.00 4.23 H new ATOM 0 HB3 ARG A 32 12.846 -17.404 -17.811 1.00 4.23 H new ATOM 0 HG2 ARG A 32 13.471 -18.148 -15.638 1.00 30.51 H new ATOM 0 HG3 ARG A 32 13.593 -19.820 -16.148 1.00 30.51 H new ATOM 0 HD2 ARG A 32 15.407 -18.668 -17.842 1.00 2.31 H new ATOM 0 HD3 ARG A 32 15.539 -17.586 -16.469 1.00 2.31 H new ATOM 0 HE ARG A 32 16.536 -19.287 -15.210 1.00 12.34 H new ATOM 0 HH11 ARG A 32 15.106 -20.580 -18.168 1.00 44.33 H new ATOM 0 HH12 ARG A 32 15.858 -22.167 -17.974 1.00 44.33 H new ATOM 0 HH21 ARG A 32 17.497 -21.328 -14.968 1.00 73.12 H new ATOM 0 HH22 ARG A 32 17.205 -22.589 -16.171 1.00 73.12 H new ATOM 453 N LYS A 33 9.727 -19.207 -15.922 1.00 21.21 N ATOM 454 CA LYS A 33 8.986 -18.824 -14.726 1.00 5.40 C ATOM 455 C LYS A 33 8.714 -17.323 -14.713 1.00 3.24 C ATOM 456 O LYS A 33 8.865 -16.664 -13.685 1.00 1.14 O ATOM 457 CB LYS A 33 9.764 -19.223 -13.470 1.00 12.13 C ATOM 458 CG LYS A 33 9.637 -20.695 -13.118 1.00 62.24 C ATOM 459 CD LYS A 33 10.475 -21.052 -11.902 1.00 33.31 C ATOM 460 CE LYS A 33 11.793 -21.697 -12.302 1.00 74.45 C ATOM 461 NZ LYS A 33 12.893 -20.698 -12.398 1.00 73.33 N ATOM 0 H LYS A 33 9.345 -20.015 -16.413 1.00 21.21 H new ATOM 0 HA LYS A 33 8.031 -19.349 -14.736 1.00 5.40 H new ATOM 0 HB2 LYS A 33 10.817 -18.982 -13.613 1.00 12.13 H new ATOM 0 HB3 LYS A 33 9.412 -18.625 -12.629 1.00 12.13 H new ATOM 0 HG2 LYS A 33 8.592 -20.935 -12.924 1.00 62.24 H new ATOM 0 HG3 LYS A 33 9.950 -21.302 -13.968 1.00 62.24 H new ATOM 0 HD2 LYS A 33 10.671 -20.153 -11.318 1.00 33.31 H new ATOM 0 HD3 LYS A 33 9.916 -21.733 -11.261 1.00 33.31 H new ATOM 0 HE2 LYS A 33 12.059 -22.461 -11.572 1.00 74.45 H new ATOM 0 HE3 LYS A 33 11.675 -22.200 -13.262 1.00 74.45 H new ATOM 0 HZ1 LYS A 33 13.459 -20.886 -13.250 1.00 73.33 H new ATOM 0 HZ2 LYS A 33 12.489 -19.741 -12.455 1.00 73.33 H new ATOM 0 HZ3 LYS A 33 13.500 -20.768 -11.556 1.00 73.33 H new ATOM 475 N GLY A 34 8.311 -16.789 -15.861 1.00 52.54 N ATOM 476 CA GLY A 34 8.023 -15.370 -15.959 1.00 13.50 C ATOM 477 C GLY A 34 6.604 -15.096 -16.416 1.00 73.15 C ATOM 478 O GLY A 34 6.384 -14.353 -17.373 1.00 63.45 O ATOM 0 H GLY A 34 8.179 -17.314 -16.726 1.00 52.54 H new ATOM 0 HA2 GLY A 34 8.185 -14.902 -14.988 1.00 13.50 H new ATOM 0 HA3 GLY A 34 8.722 -14.908 -16.657 1.00 13.50 H new ATOM 482 N VAL A 35 5.636 -15.699 -15.732 1.00 65.15 N ATOM 483 CA VAL A 35 4.231 -15.517 -16.074 1.00 72.33 C ATOM 484 C VAL A 35 3.686 -14.219 -15.489 1.00 45.15 C ATOM 485 O VAL A 35 2.939 -14.232 -14.512 1.00 43.33 O ATOM 486 CB VAL A 35 3.374 -16.694 -15.570 1.00 11.40 C ATOM 487 CG1 VAL A 35 3.619 -17.934 -16.415 1.00 65.21 C ATOM 488 CG2 VAL A 35 3.663 -16.972 -14.103 1.00 31.23 C ATOM 0 H VAL A 35 5.800 -16.318 -14.938 1.00 65.15 H new ATOM 0 HA VAL A 35 4.173 -15.474 -17.162 1.00 72.33 H new ATOM 0 HB VAL A 35 2.323 -16.422 -15.665 1.00 11.40 H new ATOM 0 HG11 VAL A 35 3.005 -18.754 -16.044 1.00 65.21 H new ATOM 0 HG12 VAL A 35 3.357 -17.725 -17.452 1.00 65.21 H new ATOM 0 HG13 VAL A 35 4.671 -18.213 -16.356 1.00 65.21 H new ATOM 0 HG21 VAL A 35 3.049 -17.806 -13.763 1.00 31.23 H new ATOM 0 HG22 VAL A 35 4.717 -17.223 -13.981 1.00 31.23 H new ATOM 0 HG23 VAL A 35 3.430 -16.086 -13.512 1.00 31.23 H new ATOM 498 N ASN A 36 4.066 -13.098 -16.095 1.00 62.52 N ATOM 499 CA ASN A 36 3.616 -11.790 -15.634 1.00 61.13 C ATOM 500 C ASN A 36 4.244 -11.442 -14.288 1.00 52.11 C ATOM 501 O ASN A 36 3.542 -11.246 -13.296 1.00 54.44 O ATOM 502 CB ASN A 36 2.091 -11.763 -15.521 1.00 35.55 C ATOM 503 CG ASN A 36 1.515 -10.384 -15.780 1.00 24.42 C ATOM 504 OD1 ASN A 36 1.656 -9.477 -14.960 1.00 13.03 O ATOM 505 ND2 ASN A 36 0.863 -10.221 -16.925 1.00 63.30 N ATOM 0 H ASN A 36 4.684 -13.070 -16.906 1.00 62.52 H new ATOM 0 HA ASN A 36 3.932 -11.046 -16.365 1.00 61.13 H new ATOM 0 HB2 ASN A 36 1.664 -12.471 -16.232 1.00 35.55 H new ATOM 0 HB3 ASN A 36 1.797 -12.095 -14.525 1.00 35.55 H new ATOM 0 HD21 ASN A 36 0.454 -9.315 -17.155 1.00 63.30 H new ATOM 0 HD22 ASN A 36 0.771 -11.002 -17.575 1.00 63.30 H new ATOM 512 N SER A 37 5.571 -11.367 -14.262 1.00 14.43 N ATOM 513 CA SER A 37 6.294 -11.045 -13.037 1.00 32.30 C ATOM 514 C SER A 37 6.516 -9.541 -12.916 1.00 14.31 C ATOM 515 O SER A 37 7.412 -8.981 -13.547 1.00 42.44 O ATOM 516 CB SER A 37 7.638 -11.774 -13.007 1.00 64.53 C ATOM 517 OG SER A 37 8.510 -11.278 -14.009 1.00 32.34 O ATOM 0 H SER A 37 6.167 -11.525 -15.075 1.00 14.43 H new ATOM 0 HA SER A 37 5.691 -11.375 -12.191 1.00 32.30 H new ATOM 0 HB2 SER A 37 8.099 -11.653 -12.027 1.00 64.53 H new ATOM 0 HB3 SER A 37 7.479 -12.842 -13.155 1.00 64.53 H new ATOM 0 HG SER A 37 8.550 -10.300 -13.953 1.00 32.34 H new ATOM 523 N CYS A 38 5.692 -8.891 -12.100 1.00 21.41 N ATOM 524 CA CYS A 38 5.796 -7.452 -11.895 1.00 12.24 C ATOM 525 C CYS A 38 6.479 -7.140 -10.566 1.00 50.43 C ATOM 526 O CYS A 38 5.867 -7.241 -9.503 1.00 11.41 O ATOM 527 CB CYS A 38 4.408 -6.809 -11.930 1.00 72.23 C ATOM 528 SG CYS A 38 3.463 -7.163 -13.447 1.00 62.41 S ATOM 0 H CYS A 38 4.945 -9.339 -11.570 1.00 21.41 H new ATOM 0 HA CYS A 38 6.402 -7.038 -12.701 1.00 12.24 H new ATOM 0 HB2 CYS A 38 3.837 -7.156 -11.069 1.00 72.23 H new ATOM 0 HB3 CYS A 38 4.517 -5.729 -11.826 1.00 72.23 H new ATOM 533 N ARG A 39 7.751 -6.760 -10.636 1.00 54.22 N ATOM 534 CA ARG A 39 8.517 -6.434 -9.440 1.00 4.31 C ATOM 535 C ARG A 39 8.589 -4.923 -9.235 1.00 61.30 C ATOM 536 O ARG A 39 8.459 -4.150 -10.185 1.00 23.23 O ATOM 537 CB ARG A 39 9.930 -7.013 -9.540 1.00 33.12 C ATOM 538 CG ARG A 39 10.514 -7.428 -8.199 1.00 42.43 C ATOM 539 CD ARG A 39 9.929 -8.747 -7.720 1.00 53.23 C ATOM 540 NE ARG A 39 10.146 -9.824 -8.683 1.00 12.42 N ATOM 541 CZ ARG A 39 9.832 -11.093 -8.449 1.00 0.14 C ATOM 542 NH1 ARG A 39 9.290 -11.442 -7.290 1.00 71.43 N ATOM 543 NH2 ARG A 39 10.060 -12.016 -9.375 1.00 1.35 N ATOM 0 H ARG A 39 8.272 -6.671 -11.508 1.00 54.22 H new ATOM 0 HA ARG A 39 8.010 -6.876 -8.583 1.00 4.31 H new ATOM 0 HB2 ARG A 39 9.913 -7.878 -10.203 1.00 33.12 H new ATOM 0 HB3 ARG A 39 10.585 -6.273 -9.999 1.00 33.12 H new ATOM 0 HG2 ARG A 39 11.597 -7.519 -8.285 1.00 42.43 H new ATOM 0 HG3 ARG A 39 10.317 -6.652 -7.460 1.00 42.43 H new ATOM 0 HD2 ARG A 39 10.380 -9.018 -6.765 1.00 53.23 H new ATOM 0 HD3 ARG A 39 8.860 -8.627 -7.545 1.00 53.23 H new ATOM 0 HE ARG A 39 10.561 -9.588 -9.584 1.00 12.42 H new ATOM 0 HH11 ARG A 39 9.113 -10.735 -6.576 1.00 71.43 H new ATOM 0 HH12 ARG A 39 9.050 -12.417 -7.113 1.00 71.43 H new ATOM 0 HH21 ARG A 39 10.477 -11.751 -10.267 1.00 1.35 H new ATOM 0 HH22 ARG A 39 9.818 -12.990 -9.194 1.00 1.35 H new ATOM 557 N CYS A 40 8.796 -4.510 -7.989 1.00 50.54 N ATOM 558 CA CYS A 40 8.884 -3.092 -7.658 1.00 60.54 C ATOM 559 C CYS A 40 10.270 -2.543 -7.984 1.00 11.10 C ATOM 560 O CYS A 40 11.284 -3.095 -7.558 1.00 34.42 O ATOM 561 CB CYS A 40 8.571 -2.873 -6.177 1.00 4.11 C ATOM 562 SG CYS A 40 8.029 -1.181 -5.774 1.00 61.12 S ATOM 0 H CYS A 40 8.906 -5.137 -7.192 1.00 50.54 H new ATOM 0 HA CYS A 40 8.150 -2.557 -8.260 1.00 60.54 H new ATOM 0 HB2 CYS A 40 7.794 -3.574 -5.873 1.00 4.11 H new ATOM 0 HB3 CYS A 40 9.459 -3.108 -5.590 1.00 4.11 H new ATOM 567 N MET A 41 10.305 -1.452 -8.742 1.00 14.32 N ATOM 568 CA MET A 41 11.566 -0.827 -9.123 1.00 54.53 C ATOM 569 C MET A 41 11.408 0.686 -9.246 1.00 34.35 C ATOM 570 O MET A 41 11.526 1.247 -10.336 1.00 22.44 O ATOM 571 CB MET A 41 12.068 -1.407 -10.447 1.00 34.23 C ATOM 572 CG MET A 41 13.513 -1.053 -10.757 1.00 11.44 C ATOM 573 SD MET A 41 14.568 -2.507 -10.906 1.00 2.10 S ATOM 574 CE MET A 41 16.147 -1.834 -10.394 1.00 10.34 C ATOM 0 H MET A 41 9.475 -0.983 -9.104 1.00 14.32 H new ATOM 0 HA MET A 41 12.297 -1.037 -8.342 1.00 54.53 H new ATOM 0 HB2 MET A 41 11.966 -2.492 -10.421 1.00 34.23 H new ATOM 0 HB3 MET A 41 11.433 -1.047 -11.256 1.00 34.23 H new ATOM 0 HG2 MET A 41 13.552 -0.484 -11.686 1.00 11.44 H new ATOM 0 HG3 MET A 41 13.901 -0.406 -9.970 1.00 11.44 H new ATOM 0 HE1 MET A 41 16.906 -2.616 -10.433 1.00 10.34 H new ATOM 0 HE2 MET A 41 16.430 -1.020 -11.062 1.00 10.34 H new ATOM 0 HE3 MET A 41 16.068 -1.456 -9.375 1.00 10.34 H new