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 Single : A 1 CYS N :NH3+ -142:sc= 0.426 (180deg=0.0886) USER MOD Single : A 3 SER OG : rot 180:sc= -1.19 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0734 K(o=-0.073,f=-1.5) USER MOD Single : A 10 ASN : amide:sc= -0.972 K(o=-0.97,f=-12!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -51:sc= 0.21 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.011 K(o=-0.011,f=-1.8) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.0774 USER MOD Single : A 33 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.0721) USER MOD Single : A 36 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.0044) 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 1.750 -0.549 0.286 1.00 61.44 N ATOM 2 CA CYS A 1 2.372 -0.427 -1.027 1.00 62.52 C ATOM 3 C CYS A 1 3.564 -1.371 -1.154 1.00 25.41 C ATOM 4 O CYS A 1 4.147 -1.790 -0.154 1.00 0.20 O ATOM 5 CB CYS A 1 2.822 1.015 -1.270 1.00 35.22 C ATOM 6 SG CYS A 1 3.815 1.722 0.084 1.00 61.34 S ATOM 0 H1 CYS A 1 0.717 -0.473 0.189 1.00 61.44 H new ATOM 0 H2 CYS A 1 1.992 -1.471 0.701 1.00 61.44 H new ATOM 0 H3 CYS A 1 2.096 0.211 0.906 1.00 61.44 H new ATOM 0 HA CYS A 1 1.632 -0.701 -1.779 1.00 62.52 H new ATOM 0 HB2 CYS A 1 3.404 1.052 -2.191 1.00 35.22 H new ATOM 0 HB3 CYS A 1 1.941 1.638 -1.424 1.00 35.22 H new ATOM 11 N ALA A 2 3.921 -1.702 -2.391 1.00 25.03 N ATOM 12 CA ALA A 2 5.045 -2.594 -2.649 1.00 20.02 C ATOM 13 C ALA A 2 6.373 -1.898 -2.374 1.00 4.52 C ATOM 14 O ALA A 2 6.621 -0.796 -2.865 1.00 21.32 O ATOM 15 CB ALA A 2 4.999 -3.099 -4.083 1.00 71.42 C ATOM 0 H ALA A 2 3.448 -1.366 -3.230 1.00 25.03 H new ATOM 0 HA ALA A 2 4.964 -3.445 -1.973 1.00 20.02 H new ATOM 0 HB1 ALA A 2 5.844 -3.764 -4.262 1.00 71.42 H new ATOM 0 HB2 ALA A 2 4.069 -3.642 -4.248 1.00 71.42 H new ATOM 0 HB3 ALA A 2 5.051 -2.253 -4.768 1.00 71.42 H new ATOM 21 N SER A 3 7.224 -2.546 -1.585 1.00 64.34 N ATOM 22 CA SER A 3 8.526 -1.987 -1.241 1.00 43.33 C ATOM 23 C SER A 3 9.537 -2.238 -2.356 1.00 24.12 C ATOM 24 O SER A 3 9.173 -2.627 -3.465 1.00 75.35 O ATOM 25 CB SER A 3 9.034 -2.591 0.069 1.00 3.54 C ATOM 26 OG SER A 3 9.819 -3.746 -0.172 1.00 12.24 O ATOM 0 H SER A 3 7.035 -3.459 -1.172 1.00 64.34 H new ATOM 0 HA SER A 3 8.410 -0.911 -1.115 1.00 43.33 H new ATOM 0 HB2 SER A 3 9.626 -1.852 0.609 1.00 3.54 H new ATOM 0 HB3 SER A 3 8.188 -2.849 0.706 1.00 3.54 H new ATOM 0 HG SER A 3 10.133 -4.112 0.681 1.00 12.24 H new ATOM 32 N LYS A 4 10.811 -2.013 -2.052 1.00 41.53 N ATOM 33 CA LYS A 4 11.878 -2.215 -3.026 1.00 15.11 C ATOM 34 C LYS A 4 12.021 -3.692 -3.377 1.00 34.30 C ATOM 35 O LYS A 4 12.273 -4.525 -2.507 1.00 51.21 O ATOM 36 CB LYS A 4 13.203 -1.679 -2.480 1.00 11.20 C ATOM 37 CG LYS A 4 13.432 -0.207 -2.776 1.00 14.44 C ATOM 38 CD LYS A 4 14.900 0.090 -3.029 1.00 22.24 C ATOM 39 CE LYS A 4 15.579 0.646 -1.786 1.00 54.33 C ATOM 40 NZ LYS A 4 16.727 1.530 -2.130 1.00 61.40 N ATOM 0 H LYS A 4 11.130 -1.691 -1.138 1.00 41.53 H new ATOM 0 HA LYS A 4 11.618 -1.668 -3.932 1.00 15.11 H new ATOM 0 HB2 LYS A 4 13.230 -1.833 -1.401 1.00 11.20 H new ATOM 0 HB3 LYS A 4 14.023 -2.258 -2.905 1.00 11.20 H new ATOM 0 HG2 LYS A 4 12.846 0.085 -3.647 1.00 14.44 H new ATOM 0 HG3 LYS A 4 13.078 0.393 -1.938 1.00 14.44 H new ATOM 0 HD2 LYS A 4 15.407 -0.821 -3.345 1.00 22.24 H new ATOM 0 HD3 LYS A 4 14.992 0.806 -3.846 1.00 22.24 H new ATOM 0 HE2 LYS A 4 14.854 1.206 -1.196 1.00 54.33 H new ATOM 0 HE3 LYS A 4 15.929 -0.178 -1.164 1.00 54.33 H new ATOM 0 HZ1 LYS A 4 17.163 1.889 -1.257 1.00 61.40 H new ATOM 0 HZ2 LYS A 4 17.431 0.989 -2.672 1.00 61.40 H new ATOM 0 HZ3 LYS A 4 16.390 2.330 -2.702 1.00 61.40 H new ATOM 54 N ASN A 5 11.859 -4.010 -4.657 1.00 41.04 N ATOM 55 CA ASN A 5 11.971 -5.387 -5.123 1.00 63.42 C ATOM 56 C ASN A 5 10.794 -6.225 -4.633 1.00 60.03 C ATOM 57 O ASN A 5 10.896 -7.445 -4.511 1.00 64.15 O ATOM 58 CB ASN A 5 13.286 -6.005 -4.642 1.00 41.23 C ATOM 59 CG ASN A 5 13.762 -7.126 -5.545 1.00 65.31 C ATOM 60 OD1 ASN A 5 13.081 -7.502 -6.499 1.00 62.12 O ATOM 61 ND2 ASN A 5 14.938 -7.667 -5.247 1.00 2.22 N ATOM 0 H ASN A 5 11.650 -3.333 -5.390 1.00 41.04 H new ATOM 0 HA ASN A 5 11.959 -5.377 -6.213 1.00 63.42 H new ATOM 0 HB2 ASN A 5 14.052 -5.231 -4.594 1.00 41.23 H new ATOM 0 HB3 ASN A 5 13.156 -6.388 -3.630 1.00 41.23 H new ATOM 0 HD21 ASN A 5 15.310 -8.425 -5.819 1.00 2.22 H new ATOM 0 HD22 ASN A 5 15.469 -7.324 -4.447 1.00 2.22 H new ATOM 68 N GLU A 6 9.677 -5.560 -4.355 1.00 20.23 N ATOM 69 CA GLU A 6 8.481 -6.244 -3.878 1.00 14.01 C ATOM 70 C GLU A 6 7.461 -6.404 -5.002 1.00 61.00 C ATOM 71 O GLU A 6 7.552 -5.742 -6.036 1.00 2.11 O ATOM 72 CB GLU A 6 7.855 -5.473 -2.714 1.00 4.05 C ATOM 73 CG GLU A 6 8.368 -5.907 -1.351 1.00 23.22 C ATOM 74 CD GLU A 6 7.865 -7.280 -0.948 1.00 50.23 C ATOM 75 OE1 GLU A 6 6.871 -7.746 -1.543 1.00 50.11 O ATOM 76 OE2 GLU A 6 8.466 -7.888 -0.038 1.00 1.01 O ATOM 0 H GLU A 6 9.576 -4.550 -4.452 1.00 20.23 H new ATOM 0 HA GLU A 6 8.775 -7.235 -3.532 1.00 14.01 H new ATOM 0 HB2 GLU A 6 8.053 -4.409 -2.846 1.00 4.05 H new ATOM 0 HB3 GLU A 6 6.773 -5.602 -2.744 1.00 4.05 H new ATOM 0 HG2 GLU A 6 9.458 -5.912 -1.362 1.00 23.22 H new ATOM 0 HG3 GLU A 6 8.060 -5.177 -0.602 1.00 23.22 H new ATOM 83 N ARG A 7 6.491 -7.288 -4.792 1.00 22.02 N ATOM 84 CA ARG A 7 5.456 -7.537 -5.787 1.00 75.11 C ATOM 85 C ARG A 7 4.499 -6.352 -5.885 1.00 3.00 C ATOM 86 O ARG A 7 3.896 -5.944 -4.892 1.00 51.42 O ATOM 87 CB ARG A 7 4.677 -8.807 -5.437 1.00 40.35 C ATOM 88 CG ARG A 7 5.300 -10.076 -5.995 1.00 22.14 C ATOM 89 CD ARG A 7 4.242 -11.028 -6.529 1.00 72.13 C ATOM 90 NE ARG A 7 4.815 -12.303 -6.951 1.00 63.21 N ATOM 91 CZ ARG A 7 5.278 -13.216 -6.105 1.00 24.51 C ATOM 92 NH1 ARG A 7 5.235 -12.997 -4.798 1.00 42.41 N ATOM 93 NH2 ARG A 7 5.786 -14.353 -6.565 1.00 54.15 N ATOM 0 H ARG A 7 6.401 -7.844 -3.941 1.00 22.02 H new ATOM 0 HA ARG A 7 5.942 -7.671 -6.754 1.00 75.11 H new ATOM 0 HB2 ARG A 7 4.607 -8.893 -4.353 1.00 40.35 H new ATOM 0 HB3 ARG A 7 3.659 -8.715 -5.816 1.00 40.35 H new ATOM 0 HG2 ARG A 7 5.997 -9.820 -6.793 1.00 22.14 H new ATOM 0 HG3 ARG A 7 5.877 -10.572 -5.215 1.00 22.14 H new ATOM 0 HD2 ARG A 7 3.492 -11.205 -5.758 1.00 72.13 H new ATOM 0 HD3 ARG A 7 3.730 -10.564 -7.372 1.00 72.13 H new ATOM 0 HE ARG A 7 4.862 -12.503 -7.950 1.00 63.21 H new ATOM 0 HH11 ARG A 7 4.845 -12.125 -4.440 1.00 42.41 H new ATOM 0 HH12 ARG A 7 5.591 -13.700 -4.151 1.00 42.41 H new ATOM 0 HH21 ARG A 7 5.821 -14.526 -7.570 1.00 54.15 H new ATOM 0 HH22 ARG A 7 6.141 -15.053 -5.914 1.00 54.15 H new ATOM 107 N CYS A 8 4.366 -5.803 -7.088 1.00 24.41 N ATOM 108 CA CYS A 8 3.485 -4.665 -7.317 1.00 1.24 C ATOM 109 C CYS A 8 2.448 -4.987 -8.388 1.00 55.33 C ATOM 110 O CYS A 8 2.632 -5.900 -9.191 1.00 73.51 O ATOM 111 CB CYS A 8 4.300 -3.438 -7.732 1.00 34.12 C ATOM 112 SG CYS A 8 4.926 -3.505 -9.441 1.00 74.03 S ATOM 0 H CYS A 8 4.858 -6.129 -7.920 1.00 24.41 H new ATOM 0 HA CYS A 8 2.963 -4.448 -6.385 1.00 1.24 H new ATOM 0 HB2 CYS A 8 3.681 -2.548 -7.618 1.00 34.12 H new ATOM 0 HB3 CYS A 8 5.144 -3.328 -7.051 1.00 34.12 H new ATOM 117 N GLY A 9 1.356 -4.228 -8.394 1.00 54.11 N ATOM 118 CA GLY A 9 0.305 -4.447 -9.371 1.00 31.43 C ATOM 119 C GLY A 9 0.370 -3.465 -10.523 1.00 41.12 C ATOM 120 O GLY A 9 1.021 -2.426 -10.425 1.00 41.33 O ATOM 0 H GLY A 9 1.181 -3.465 -7.740 1.00 54.11 H new ATOM 0 HA2 GLY A 9 0.380 -5.463 -9.759 1.00 31.43 H new ATOM 0 HA3 GLY A 9 -0.665 -4.364 -8.881 1.00 31.43 H new ATOM 124 N ASN A 10 -0.305 -3.795 -11.619 1.00 72.23 N ATOM 125 CA ASN A 10 -0.319 -2.935 -12.797 1.00 12.33 C ATOM 126 C ASN A 10 -1.462 -3.314 -13.734 1.00 2.31 C ATOM 127 O ASN A 10 -1.429 -4.363 -14.376 1.00 51.45 O ATOM 128 CB ASN A 10 1.016 -3.028 -13.538 1.00 71.23 C ATOM 129 CG ASN A 10 1.157 -1.966 -14.611 1.00 73.05 C ATOM 130 OD1 ASN A 10 0.167 -1.518 -15.191 1.00 1.14 O ATOM 131 ND2 ASN A 10 2.391 -1.558 -14.882 1.00 23.42 N ATOM 0 H ASN A 10 -0.850 -4.652 -11.716 1.00 72.23 H new ATOM 0 HA ASN A 10 -0.471 -1.908 -12.465 1.00 12.33 H new ATOM 0 HB2 ASN A 10 1.833 -2.929 -12.823 1.00 71.23 H new ATOM 0 HB3 ASN A 10 1.108 -4.014 -13.993 1.00 71.23 H new ATOM 0 HD21 ASN A 10 2.548 -0.846 -15.595 1.00 23.42 H new ATOM 0 HD22 ASN A 10 3.182 -1.957 -14.377 1.00 23.42 H new ATOM 138 N ALA A 11 -2.471 -2.452 -13.806 1.00 41.25 N ATOM 139 CA ALA A 11 -3.622 -2.694 -14.667 1.00 34.44 C ATOM 140 C ALA A 11 -3.200 -2.823 -16.126 1.00 61.32 C ATOM 141 O ALA A 11 -3.802 -3.576 -16.893 1.00 64.22 O ATOM 142 CB ALA A 11 -4.644 -1.579 -14.508 1.00 14.54 C ATOM 0 H ALA A 11 -2.515 -1.580 -13.279 1.00 41.25 H new ATOM 0 HA ALA A 11 -4.078 -3.636 -14.364 1.00 34.44 H new ATOM 0 HB1 ALA A 11 -5.498 -1.773 -15.157 1.00 14.54 H new ATOM 0 HB2 ALA A 11 -4.978 -1.537 -13.471 1.00 14.54 H new ATOM 0 HB3 ALA A 11 -4.189 -0.627 -14.782 1.00 14.54 H new ATOM 148 N LEU A 12 -2.163 -2.084 -16.504 1.00 62.34 N ATOM 149 CA LEU A 12 -1.660 -2.116 -17.873 1.00 42.54 C ATOM 150 C LEU A 12 -1.193 -3.518 -18.250 1.00 44.20 C ATOM 151 O LEU A 12 -1.167 -3.879 -19.427 1.00 24.43 O ATOM 152 CB LEU A 12 -0.509 -1.121 -18.038 1.00 12.14 C ATOM 153 CG LEU A 12 -0.059 -0.847 -19.473 1.00 24.01 C ATOM 154 CD1 LEU A 12 -0.040 0.648 -19.750 1.00 43.13 C ATOM 155 CD2 LEU A 12 1.313 -1.456 -19.727 1.00 12.24 C ATOM 0 H LEU A 12 -1.654 -1.456 -15.882 1.00 62.34 H new ATOM 0 HA LEU A 12 -2.475 -1.834 -18.539 1.00 42.54 H new ATOM 0 HB2 LEU A 12 -0.805 -0.175 -17.585 1.00 12.14 H new ATOM 0 HB3 LEU A 12 0.348 -1.490 -17.474 1.00 12.14 H new ATOM 0 HG LEU A 12 -0.773 -1.313 -20.153 1.00 24.01 H new ATOM 0 HD11 LEU A 12 0.283 0.824 -20.776 1.00 43.13 H new ATOM 0 HD12 LEU A 12 -1.041 1.057 -19.609 1.00 43.13 H new ATOM 0 HD13 LEU A 12 0.651 1.136 -19.063 1.00 43.13 H new ATOM 0 HD21 LEU A 12 1.618 -1.251 -20.753 1.00 12.24 H new ATOM 0 HD22 LEU A 12 2.038 -1.020 -19.040 1.00 12.24 H new ATOM 0 HD23 LEU A 12 1.267 -2.534 -19.570 1.00 12.24 H new ATOM 167 N TYR A 13 -0.826 -4.304 -17.244 1.00 14.22 N ATOM 168 CA TYR A 13 -0.360 -5.667 -17.469 1.00 50.31 C ATOM 169 C TYR A 13 -1.406 -6.682 -17.020 1.00 15.11 C ATOM 170 O TYR A 13 -1.126 -7.875 -16.916 1.00 71.34 O ATOM 171 CB TYR A 13 0.954 -5.908 -16.724 1.00 71.31 C ATOM 172 CG TYR A 13 2.183 -5.585 -17.543 1.00 52.43 C ATOM 173 CD1 TYR A 13 2.615 -4.273 -17.696 1.00 73.00 C ATOM 174 CD2 TYR A 13 2.913 -6.591 -18.164 1.00 32.12 C ATOM 175 CE1 TYR A 13 3.736 -3.973 -18.444 1.00 45.12 C ATOM 176 CE2 TYR A 13 4.037 -6.300 -18.913 1.00 33.43 C ATOM 177 CZ TYR A 13 4.444 -4.990 -19.050 1.00 42.14 C ATOM 178 OH TYR A 13 5.563 -4.695 -19.795 1.00 70.13 O ATOM 0 H TYR A 13 -0.842 -4.020 -16.264 1.00 14.22 H new ATOM 0 HA TYR A 13 -0.193 -5.795 -18.538 1.00 50.31 H new ATOM 0 HB2 TYR A 13 0.963 -5.304 -15.817 1.00 71.31 H new ATOM 0 HB3 TYR A 13 0.999 -6.952 -16.413 1.00 71.31 H new ATOM 0 HD1 TYR A 13 2.064 -3.474 -17.222 1.00 73.00 H new ATOM 0 HD2 TYR A 13 2.596 -7.618 -18.059 1.00 32.12 H new ATOM 0 HE1 TYR A 13 4.057 -2.948 -18.554 1.00 45.12 H new ATOM 0 HE2 TYR A 13 4.593 -7.094 -19.388 1.00 33.43 H new ATOM 0 HH TYR A 13 5.946 -5.523 -20.152 1.00 70.13 H new ATOM 188 N GLY A 14 -2.616 -6.197 -16.755 1.00 30.55 N ATOM 189 CA GLY A 14 -3.687 -7.074 -16.320 1.00 35.50 C ATOM 190 C GLY A 14 -3.361 -7.790 -15.024 1.00 55.00 C ATOM 191 O GLY A 14 -3.887 -8.870 -14.752 1.00 61.25 O ATOM 0 H GLY A 14 -2.873 -5.213 -16.834 1.00 30.55 H new ATOM 0 HA2 GLY A 14 -4.599 -6.491 -16.190 1.00 35.50 H new ATOM 0 HA3 GLY A 14 -3.888 -7.811 -17.098 1.00 35.50 H new ATOM 195 N THR A 15 -2.490 -7.188 -14.220 1.00 61.14 N ATOM 196 CA THR A 15 -2.092 -7.776 -12.947 1.00 50.35 C ATOM 197 C THR A 15 -2.670 -6.991 -11.775 1.00 70.22 C ATOM 198 O THR A 15 -2.466 -5.782 -11.662 1.00 62.34 O ATOM 199 CB THR A 15 -0.559 -7.829 -12.808 1.00 61.54 C ATOM 200 OG1 THR A 15 -0.046 -6.522 -12.531 1.00 41.43 O ATOM 201 CG2 THR A 15 0.081 -8.372 -14.077 1.00 71.33 C ATOM 0 H THR A 15 -2.047 -6.293 -14.428 1.00 61.14 H new ATOM 0 HA THR A 15 -2.486 -8.792 -12.931 1.00 50.35 H new ATOM 0 HB THR A 15 -0.315 -8.497 -11.982 1.00 61.54 H new ATOM 0 HG1 THR A 15 -0.401 -5.886 -13.186 1.00 41.43 H new ATOM 0 HG21 THR A 15 1.164 -8.400 -13.955 1.00 71.33 H new ATOM 0 HG22 THR A 15 -0.289 -9.379 -14.269 1.00 71.33 H new ATOM 0 HG23 THR A 15 -0.173 -7.726 -14.918 1.00 71.33 H new ATOM 209 N LYS A 16 -3.392 -7.686 -10.903 1.00 74.21 N ATOM 210 CA LYS A 16 -3.999 -7.056 -9.737 1.00 12.42 C ATOM 211 C LYS A 16 -3.083 -7.162 -8.522 1.00 43.02 C ATOM 212 O LYS A 16 -3.106 -8.158 -7.800 1.00 15.52 O ATOM 213 CB LYS A 16 -5.351 -7.703 -9.427 1.00 51.52 C ATOM 214 CG LYS A 16 -5.292 -9.217 -9.326 1.00 42.13 C ATOM 215 CD LYS A 16 -6.116 -9.881 -10.416 1.00 73.12 C ATOM 216 CE LYS A 16 -5.634 -11.296 -10.696 1.00 31.35 C ATOM 217 NZ LYS A 16 -6.767 -12.225 -10.965 1.00 24.13 N ATOM 0 H LYS A 16 -3.571 -8.687 -10.982 1.00 74.21 H new ATOM 0 HA LYS A 16 -4.151 -6.001 -9.964 1.00 12.42 H new ATOM 0 HB2 LYS A 16 -5.731 -7.299 -8.488 1.00 51.52 H new ATOM 0 HB3 LYS A 16 -6.063 -7.427 -10.204 1.00 51.52 H new ATOM 0 HG2 LYS A 16 -4.256 -9.547 -9.400 1.00 42.13 H new ATOM 0 HG3 LYS A 16 -5.658 -9.532 -8.349 1.00 42.13 H new ATOM 0 HD2 LYS A 16 -7.164 -9.905 -10.117 1.00 73.12 H new ATOM 0 HD3 LYS A 16 -6.058 -9.289 -11.329 1.00 73.12 H new ATOM 0 HE2 LYS A 16 -4.960 -11.287 -11.553 1.00 31.35 H new ATOM 0 HE3 LYS A 16 -5.061 -11.660 -9.843 1.00 31.35 H new ATOM 0 HZ1 LYS A 16 -6.397 -13.179 -11.151 1.00 24.13 H new ATOM 0 HZ2 LYS A 16 -7.397 -12.253 -10.138 1.00 24.13 H new ATOM 0 HZ3 LYS A 16 -7.299 -11.892 -11.794 1.00 24.13 H new ATOM 231 N GLY A 17 -2.276 -6.128 -8.302 1.00 52.14 N ATOM 232 CA GLY A 17 -1.364 -6.125 -7.173 1.00 74.23 C ATOM 233 C GLY A 17 -1.406 -4.824 -6.398 1.00 11.44 C ATOM 234 O GLY A 17 -2.105 -3.879 -6.766 1.00 5.24 O ATOM 0 H GLY A 17 -2.238 -5.292 -8.886 1.00 52.14 H new ATOM 0 HA2 GLY A 17 -1.614 -6.950 -6.506 1.00 74.23 H new ATOM 0 HA3 GLY A 17 -0.349 -6.299 -7.529 1.00 74.23 H new ATOM 238 N PRO A 18 -0.645 -4.763 -5.295 1.00 10.22 N ATOM 239 CA PRO A 18 -0.582 -3.573 -4.441 1.00 44.43 C ATOM 240 C PRO A 18 0.136 -2.411 -5.119 1.00 41.44 C ATOM 241 O PRO A 18 0.757 -2.579 -6.168 1.00 40.20 O ATOM 242 CB PRO A 18 0.210 -4.052 -3.222 1.00 63.13 C ATOM 243 CG PRO A 18 1.035 -5.185 -3.728 1.00 32.21 C ATOM 244 CD PRO A 18 0.213 -5.851 -4.796 1.00 73.14 C ATOM 0 HA PRO A 18 -1.574 -3.192 -4.199 1.00 44.43 H new ATOM 0 HB2 PRO A 18 0.836 -3.256 -2.819 1.00 63.13 H new ATOM 0 HB3 PRO A 18 -0.454 -4.373 -2.420 1.00 63.13 H new ATOM 0 HG2 PRO A 18 1.983 -4.828 -4.131 1.00 32.21 H new ATOM 0 HG3 PRO A 18 1.272 -5.884 -2.926 1.00 32.21 H new ATOM 0 HD2 PRO A 18 0.840 -6.263 -5.587 1.00 73.14 H new ATOM 0 HD3 PRO A 18 -0.376 -6.675 -4.394 1.00 73.14 H new ATOM 252 N GLY A 19 0.047 -1.231 -4.513 1.00 11.32 N ATOM 253 CA GLY A 19 0.693 -0.058 -5.073 1.00 20.13 C ATOM 254 C GLY A 19 2.205 -0.135 -4.991 1.00 53.43 C ATOM 255 O GLY A 19 2.783 -1.221 -5.044 1.00 54.30 O ATOM 0 H GLY A 19 -0.461 -1.066 -3.644 1.00 11.32 H new ATOM 0 HA2 GLY A 19 0.394 0.055 -6.115 1.00 20.13 H new ATOM 0 HA3 GLY A 19 0.348 0.830 -4.544 1.00 20.13 H new ATOM 259 N CYS A 20 2.848 1.021 -4.864 1.00 41.00 N ATOM 260 CA CYS A 20 4.302 1.082 -4.777 1.00 61.14 C ATOM 261 C CYS A 20 4.748 2.283 -3.948 1.00 32.53 C ATOM 262 O CYS A 20 4.338 3.415 -4.204 1.00 12.01 O ATOM 263 CB CYS A 20 4.914 1.160 -6.177 1.00 64.13 C ATOM 264 SG CYS A 20 5.360 -0.458 -6.885 1.00 63.41 S ATOM 0 H CYS A 20 2.385 1.929 -4.819 1.00 41.00 H new ATOM 0 HA CYS A 20 4.650 0.174 -4.285 1.00 61.14 H new ATOM 0 HB2 CYS A 20 4.207 1.654 -6.844 1.00 64.13 H new ATOM 0 HB3 CYS A 20 5.806 1.786 -6.138 1.00 64.13 H new ATOM 269 N CYS A 21 5.590 2.027 -2.952 1.00 62.23 N ATOM 270 CA CYS A 21 6.092 3.085 -2.084 1.00 65.31 C ATOM 271 C CYS A 21 7.130 3.937 -2.809 1.00 63.31 C ATOM 272 O CYS A 21 8.288 4.006 -2.399 1.00 31.43 O ATOM 273 CB CYS A 21 6.704 2.485 -0.816 1.00 43.33 C ATOM 274 SG CYS A 21 5.719 1.142 -0.079 1.00 2.24 S ATOM 0 H CYS A 21 5.939 1.095 -2.726 1.00 62.23 H new ATOM 0 HA CYS A 21 5.253 3.723 -1.808 1.00 65.31 H new ATOM 0 HB2 CYS A 21 7.699 2.105 -1.050 1.00 43.33 H new ATOM 0 HB3 CYS A 21 6.830 3.276 -0.077 1.00 43.33 H new ATOM 279 N ASN A 22 6.706 4.584 -3.890 1.00 11.04 N ATOM 280 CA ASN A 22 7.598 5.431 -4.672 1.00 50.54 C ATOM 281 C ASN A 22 8.580 4.588 -5.480 1.00 2.05 C ATOM 282 O ASN A 22 9.523 4.019 -4.931 1.00 32.12 O ATOM 283 CB ASN A 22 8.363 6.387 -3.755 1.00 2.13 C ATOM 284 CG ASN A 22 8.852 7.623 -4.485 1.00 64.33 C ATOM 285 OD1 ASN A 22 9.048 7.602 -5.701 1.00 11.14 O ATOM 286 ND2 ASN A 22 9.053 8.707 -3.745 1.00 73.12 N ATOM 0 H ASN A 22 5.750 4.538 -4.244 1.00 11.04 H new ATOM 0 HA ASN A 22 6.990 6.012 -5.365 1.00 50.54 H new ATOM 0 HB2 ASN A 22 7.718 6.688 -2.929 1.00 2.13 H new ATOM 0 HB3 ASN A 22 9.215 5.865 -3.320 1.00 2.13 H new ATOM 0 HD21 ASN A 22 9.383 9.568 -4.181 1.00 73.12 H new ATOM 0 HD22 ASN A 22 8.877 8.679 -2.741 1.00 73.12 H new ATOM 293 N GLY A 23 8.352 4.513 -6.787 1.00 43.04 N ATOM 294 CA GLY A 23 9.225 3.738 -7.649 1.00 63.23 C ATOM 295 C GLY A 23 8.506 3.200 -8.870 1.00 71.04 C ATOM 296 O GLY A 23 7.287 3.030 -8.858 1.00 14.04 O ATOM 0 H GLY A 23 7.578 4.975 -7.265 1.00 43.04 H new ATOM 0 HA2 GLY A 23 10.061 4.360 -7.968 1.00 63.23 H new ATOM 0 HA3 GLY A 23 9.645 2.907 -7.083 1.00 63.23 H new ATOM 300 N LYS A 24 9.261 2.932 -9.930 1.00 44.41 N ATOM 301 CA LYS A 24 8.690 2.411 -11.166 1.00 12.10 C ATOM 302 C LYS A 24 8.553 0.893 -11.104 1.00 51.12 C ATOM 303 O LYS A 24 9.464 0.195 -10.658 1.00 12.01 O ATOM 304 CB LYS A 24 9.559 2.807 -12.361 1.00 45.12 C ATOM 305 CG LYS A 24 9.109 2.188 -13.673 1.00 53.41 C ATOM 306 CD LYS A 24 9.438 3.085 -14.855 1.00 22.12 C ATOM 307 CE LYS A 24 10.887 2.924 -15.290 1.00 33.50 C ATOM 308 NZ LYS A 24 11.398 4.141 -15.979 1.00 32.04 N ATOM 0 H LYS A 24 10.272 3.067 -9.958 1.00 44.41 H new ATOM 0 HA LYS A 24 7.697 2.843 -11.288 1.00 12.10 H new ATOM 0 HB2 LYS A 24 9.553 3.892 -12.460 1.00 45.12 H new ATOM 0 HB3 LYS A 24 10.589 2.511 -12.164 1.00 45.12 H new ATOM 0 HG2 LYS A 24 9.592 1.220 -13.804 1.00 53.41 H new ATOM 0 HG3 LYS A 24 8.035 2.006 -13.641 1.00 53.41 H new ATOM 0 HD2 LYS A 24 8.778 2.847 -15.689 1.00 22.12 H new ATOM 0 HD3 LYS A 24 9.251 4.125 -14.587 1.00 22.12 H new ATOM 0 HE2 LYS A 24 11.507 2.713 -14.418 1.00 33.50 H new ATOM 0 HE3 LYS A 24 10.973 2.066 -15.957 1.00 33.50 H new ATOM 0 HZ1 LYS A 24 12.388 3.991 -16.260 1.00 32.04 H new ATOM 0 HZ2 LYS A 24 10.823 4.328 -16.825 1.00 32.04 H new ATOM 0 HZ3 LYS A 24 11.340 4.955 -15.334 1.00 32.04 H new ATOM 322 N CYS A 25 7.410 0.388 -11.556 1.00 60.22 N ATOM 323 CA CYS A 25 7.154 -1.047 -11.554 1.00 31.44 C ATOM 324 C CYS A 25 7.810 -1.719 -12.756 1.00 71.24 C ATOM 325 O CYS A 25 7.740 -1.214 -13.877 1.00 55.12 O ATOM 326 CB CYS A 25 5.648 -1.318 -11.563 1.00 0.11 C ATOM 327 SG CYS A 25 4.905 -1.443 -9.904 1.00 52.04 S ATOM 0 H CYS A 25 6.646 0.952 -11.929 1.00 60.22 H new ATOM 0 HA CYS A 25 7.586 -1.466 -10.645 1.00 31.44 H new ATOM 0 HB2 CYS A 25 5.149 -0.520 -12.114 1.00 0.11 H new ATOM 0 HB3 CYS A 25 5.460 -2.245 -12.105 1.00 0.11 H new ATOM 332 N ILE A 26 8.447 -2.860 -12.515 1.00 72.13 N ATOM 333 CA ILE A 26 9.114 -3.602 -13.578 1.00 52.53 C ATOM 334 C ILE A 26 8.333 -4.859 -13.945 1.00 51.22 C ATOM 335 O ILE A 26 8.582 -5.937 -13.406 1.00 20.42 O ATOM 336 CB ILE A 26 10.546 -4.000 -13.174 1.00 54.31 C ATOM 337 CG1 ILE A 26 11.376 -2.753 -12.860 1.00 73.35 C ATOM 338 CG2 ILE A 26 11.201 -4.815 -14.279 1.00 54.22 C ATOM 339 CD1 ILE A 26 11.540 -1.824 -14.042 1.00 41.34 C ATOM 0 H ILE A 26 8.515 -3.291 -11.593 1.00 72.13 H new ATOM 0 HA ILE A 26 9.160 -2.941 -14.443 1.00 52.53 H new ATOM 0 HB ILE A 26 10.497 -4.616 -12.276 1.00 54.31 H new ATOM 0 HG12 ILE A 26 10.904 -2.208 -12.043 1.00 73.35 H new ATOM 0 HG13 ILE A 26 12.361 -3.061 -12.510 1.00 73.35 H new ATOM 0 HG21 ILE A 26 12.212 -5.089 -13.979 1.00 54.22 H new ATOM 0 HG22 ILE A 26 10.619 -5.719 -14.458 1.00 54.22 H new ATOM 0 HG23 ILE A 26 11.242 -4.222 -15.193 1.00 54.22 H new ATOM 0 HD11 ILE A 26 12.139 -0.962 -13.747 1.00 41.34 H new ATOM 0 HD12 ILE A 26 12.040 -2.353 -14.854 1.00 41.34 H new ATOM 0 HD13 ILE A 26 10.560 -1.487 -14.378 1.00 41.34 H new ATOM 351 N CYS A 27 7.388 -4.713 -14.868 1.00 34.43 N ATOM 352 CA CYS A 27 6.570 -5.837 -15.309 1.00 50.22 C ATOM 353 C CYS A 27 7.286 -6.638 -16.392 1.00 63.42 C ATOM 354 O CYS A 27 7.766 -6.079 -17.378 1.00 51.33 O ATOM 355 CB CYS A 27 5.223 -5.338 -15.835 1.00 74.24 C ATOM 356 SG CYS A 27 4.049 -4.850 -14.530 1.00 61.32 S ATOM 0 H CYS A 27 7.170 -3.828 -15.325 1.00 34.43 H new ATOM 0 HA CYS A 27 6.399 -6.489 -14.452 1.00 50.22 H new ATOM 0 HB2 CYS A 27 5.395 -4.485 -16.492 1.00 74.24 H new ATOM 0 HB3 CYS A 27 4.770 -6.121 -16.442 1.00 74.24 H new ATOM 361 N ARG A 28 7.354 -7.952 -16.201 1.00 2.20 N ATOM 362 CA ARG A 28 8.012 -8.831 -17.160 1.00 44.53 C ATOM 363 C ARG A 28 7.130 -10.030 -17.493 1.00 22.33 C ATOM 364 O ARG A 28 6.295 -10.443 -16.687 1.00 60.55 O ATOM 365 CB ARG A 28 9.356 -9.309 -16.607 1.00 71.42 C ATOM 366 CG ARG A 28 10.096 -10.255 -17.539 1.00 33.52 C ATOM 367 CD ARG A 28 11.600 -10.176 -17.333 1.00 63.15 C ATOM 368 NE ARG A 28 12.150 -11.430 -16.826 1.00 64.32 N ATOM 369 CZ ARG A 28 12.093 -11.795 -15.550 1.00 74.32 C ATOM 370 NH1 ARG A 28 11.512 -11.006 -14.657 1.00 72.01 N ATOM 371 NH2 ARG A 28 12.616 -12.952 -15.166 1.00 20.35 N ATOM 0 H ARG A 28 6.961 -8.431 -15.391 1.00 2.20 H new ATOM 0 HA ARG A 28 8.185 -8.265 -18.075 1.00 44.53 H new ATOM 0 HB2 ARG A 28 9.986 -8.442 -16.407 1.00 71.42 H new ATOM 0 HB3 ARG A 28 9.190 -9.809 -15.653 1.00 71.42 H new ATOM 0 HG2 ARG A 28 9.757 -11.277 -17.366 1.00 33.52 H new ATOM 0 HG3 ARG A 28 9.856 -10.010 -18.574 1.00 33.52 H new ATOM 0 HD2 ARG A 28 12.082 -9.924 -18.277 1.00 63.15 H new ATOM 0 HD3 ARG A 28 11.828 -9.371 -16.634 1.00 63.15 H new ATOM 0 HE ARG A 28 12.603 -12.060 -17.488 1.00 64.32 H new ATOM 0 HH11 ARG A 28 11.107 -10.116 -14.949 1.00 72.01 H new ATOM 0 HH12 ARG A 28 11.470 -11.289 -13.678 1.00 72.01 H new ATOM 0 HH21 ARG A 28 13.062 -13.562 -15.851 1.00 20.35 H new ATOM 0 HH22 ARG A 28 12.572 -13.231 -14.186 1.00 20.35 H new ATOM 385 N THR A 29 7.321 -10.586 -18.685 1.00 73.23 N ATOM 386 CA THR A 29 6.542 -11.737 -19.125 1.00 41.14 C ATOM 387 C THR A 29 7.367 -12.646 -20.030 1.00 11.43 C ATOM 388 O THR A 29 7.674 -12.292 -21.168 1.00 73.44 O ATOM 389 CB THR A 29 5.271 -11.300 -19.878 1.00 33.45 C ATOM 390 OG1 THR A 29 4.830 -10.026 -19.396 1.00 33.12 O ATOM 391 CG2 THR A 29 4.160 -12.326 -19.704 1.00 4.21 C ATOM 0 H THR A 29 8.009 -10.258 -19.363 1.00 73.23 H new ATOM 0 HA THR A 29 6.254 -12.285 -18.228 1.00 41.14 H new ATOM 0 HB THR A 29 5.511 -11.223 -20.938 1.00 33.45 H new ATOM 0 HG1 THR A 29 4.023 -9.754 -19.881 1.00 33.12 H new ATOM 0 HG21 THR A 29 3.273 -11.996 -20.244 1.00 4.21 H new ATOM 0 HG22 THR A 29 4.488 -13.288 -20.098 1.00 4.21 H new ATOM 0 HG23 THR A 29 3.923 -12.429 -18.645 1.00 4.21 H new ATOM 399 N VAL A 30 7.723 -13.819 -19.516 1.00 2.42 N ATOM 400 CA VAL A 30 8.511 -14.780 -20.278 1.00 45.51 C ATOM 401 C VAL A 30 8.332 -16.192 -19.734 1.00 73.33 C ATOM 402 O VAL A 30 8.354 -16.427 -18.526 1.00 12.52 O ATOM 403 CB VAL A 30 10.009 -14.420 -20.257 1.00 11.32 C ATOM 404 CG1 VAL A 30 10.597 -14.661 -18.875 1.00 33.42 C ATOM 405 CG2 VAL A 30 10.763 -15.215 -21.312 1.00 54.43 C ATOM 0 H VAL A 30 7.478 -14.127 -18.575 1.00 2.42 H new ATOM 0 HA VAL A 30 8.150 -14.741 -21.306 1.00 45.51 H new ATOM 0 HB VAL A 30 10.113 -13.360 -20.490 1.00 11.32 H new ATOM 0 HG11 VAL A 30 11.656 -14.401 -18.880 1.00 33.42 H new ATOM 0 HG12 VAL A 30 10.075 -14.043 -18.145 1.00 33.42 H new ATOM 0 HG13 VAL A 30 10.482 -15.712 -18.609 1.00 33.42 H new ATOM 0 HG21 VAL A 30 11.819 -14.948 -21.283 1.00 54.43 H new ATOM 0 HG22 VAL A 30 10.653 -16.281 -21.112 1.00 54.43 H new ATOM 0 HG23 VAL A 30 10.358 -14.987 -22.298 1.00 54.43 H new ATOM 415 N PRO A 31 8.150 -17.159 -20.646 1.00 53.24 N ATOM 416 CA PRO A 31 7.964 -18.566 -20.282 1.00 34.40 C ATOM 417 C PRO A 31 9.001 -19.046 -19.273 1.00 21.03 C ATOM 418 O PRO A 31 8.758 -19.988 -18.518 1.00 71.14 O ATOM 419 CB PRO A 31 8.132 -19.303 -21.613 1.00 43.22 C ATOM 420 CG PRO A 31 7.759 -18.301 -22.650 1.00 55.24 C ATOM 421 CD PRO A 31 8.112 -16.952 -22.104 1.00 2.21 C ATOM 0 HA PRO A 31 7.000 -18.738 -19.803 1.00 34.40 H new ATOM 0 HB2 PRO A 31 9.157 -19.649 -21.747 1.00 43.22 H new ATOM 0 HB3 PRO A 31 7.490 -20.182 -21.663 1.00 43.22 H new ATOM 0 HG2 PRO A 31 8.294 -18.492 -23.581 1.00 55.24 H new ATOM 0 HG3 PRO A 31 6.694 -18.359 -22.876 1.00 55.24 H new ATOM 0 HD2 PRO A 31 9.074 -16.606 -22.484 1.00 2.21 H new ATOM 0 HD3 PRO A 31 7.371 -16.202 -22.382 1.00 2.21 H new ATOM 429 N ARG A 32 10.158 -18.392 -19.264 1.00 11.21 N ATOM 430 CA ARG A 32 11.233 -18.752 -18.347 1.00 73.53 C ATOM 431 C ARG A 32 10.916 -18.288 -16.929 1.00 22.23 C ATOM 432 O ARG A 32 11.573 -17.394 -16.395 1.00 64.20 O ATOM 433 CB ARG A 32 12.555 -18.141 -18.813 1.00 4.55 C ATOM 434 CG ARG A 32 13.342 -19.035 -19.757 1.00 33.34 C ATOM 435 CD ARG A 32 13.966 -20.210 -19.020 1.00 5.21 C ATOM 436 NE ARG A 32 15.324 -19.914 -18.569 1.00 52.14 N ATOM 437 CZ ARG A 32 16.012 -20.697 -17.746 1.00 11.21 C ATOM 438 NH1 ARG A 32 15.473 -21.817 -17.286 1.00 34.32 N ATOM 439 NH2 ARG A 32 17.242 -20.360 -17.381 1.00 44.34 N ATOM 0 H ARG A 32 10.375 -17.610 -19.882 1.00 11.21 H new ATOM 0 HA ARG A 32 11.325 -19.838 -18.342 1.00 73.53 H new ATOM 0 HB2 ARG A 32 12.351 -17.193 -19.310 1.00 4.55 H new ATOM 0 HB3 ARG A 32 13.170 -17.918 -17.941 1.00 4.55 H new ATOM 0 HG2 ARG A 32 12.684 -19.405 -20.543 1.00 33.34 H new ATOM 0 HG3 ARG A 32 14.124 -18.453 -20.244 1.00 33.34 H new ATOM 0 HD2 ARG A 32 13.347 -20.469 -18.161 1.00 5.21 H new ATOM 0 HD3 ARG A 32 13.983 -21.081 -19.675 1.00 5.21 H new ATOM 0 HE ARG A 32 15.768 -19.059 -18.905 1.00 52.14 H new ATOM 0 HH11 ARG A 32 14.527 -22.080 -17.564 1.00 34.32 H new ATOM 0 HH12 ARG A 32 16.004 -22.416 -16.654 1.00 34.32 H new ATOM 0 HH21 ARG A 32 17.660 -19.499 -17.732 1.00 44.34 H new ATOM 0 HH22 ARG A 32 17.769 -20.962 -16.749 1.00 44.34 H new ATOM 453 N LYS A 33 9.905 -18.901 -16.323 1.00 32.11 N ATOM 454 CA LYS A 33 9.500 -18.552 -14.966 1.00 63.42 C ATOM 455 C LYS A 33 9.198 -17.061 -14.855 1.00 22.43 C ATOM 456 O LYS A 33 9.684 -16.386 -13.949 1.00 0.24 O ATOM 457 CB LYS A 33 10.597 -18.937 -13.970 1.00 74.33 C ATOM 458 CG LYS A 33 10.068 -19.299 -12.593 1.00 74.43 C ATOM 459 CD LYS A 33 11.050 -18.915 -11.500 1.00 11.13 C ATOM 460 CE LYS A 33 10.357 -18.186 -10.359 1.00 14.12 C ATOM 461 NZ LYS A 33 9.294 -19.020 -9.732 1.00 52.14 N ATOM 0 H LYS A 33 9.350 -19.643 -16.750 1.00 32.11 H new ATOM 0 HA LYS A 33 8.592 -19.107 -14.730 1.00 63.42 H new ATOM 0 HB2 LYS A 33 11.158 -19.783 -14.369 1.00 74.33 H new ATOM 0 HB3 LYS A 33 11.297 -18.107 -13.875 1.00 74.33 H new ATOM 0 HG2 LYS A 33 9.117 -18.794 -12.423 1.00 74.43 H new ATOM 0 HG3 LYS A 33 9.872 -20.370 -12.548 1.00 74.43 H new ATOM 0 HD2 LYS A 33 11.539 -19.811 -11.117 1.00 11.13 H new ATOM 0 HD3 LYS A 33 11.831 -18.280 -11.918 1.00 11.13 H new ATOM 0 HE2 LYS A 33 11.093 -17.909 -9.605 1.00 14.12 H new ATOM 0 HE3 LYS A 33 9.919 -17.260 -10.732 1.00 14.12 H new ATOM 0 HZ1 LYS A 33 8.987 -18.579 -8.842 1.00 52.14 H new ATOM 0 HZ2 LYS A 33 8.484 -19.094 -10.380 1.00 52.14 H new ATOM 0 HZ3 LYS A 33 9.668 -19.970 -9.536 1.00 52.14 H new ATOM 475 N GLY A 34 8.391 -16.554 -15.782 1.00 63.51 N ATOM 476 CA GLY A 34 8.038 -15.147 -15.769 1.00 34.14 C ATOM 477 C GLY A 34 6.574 -14.914 -16.088 1.00 21.14 C ATOM 478 O GLY A 34 6.244 -14.214 -17.045 1.00 34.21 O ATOM 0 H GLY A 34 7.975 -17.093 -16.542 1.00 63.51 H new ATOM 0 HA2 GLY A 34 8.264 -14.728 -14.789 1.00 34.14 H new ATOM 0 HA3 GLY A 34 8.654 -14.614 -16.493 1.00 34.14 H new ATOM 482 N VAL A 35 5.694 -15.503 -15.285 1.00 32.44 N ATOM 483 CA VAL A 35 4.257 -15.357 -15.486 1.00 43.04 C ATOM 484 C VAL A 35 3.761 -14.017 -14.955 1.00 44.21 C ATOM 485 O VAL A 35 3.180 -13.943 -13.874 1.00 35.42 O ATOM 486 CB VAL A 35 3.475 -16.491 -14.797 1.00 63.04 C ATOM 487 CG1 VAL A 35 1.977 -16.274 -14.946 1.00 2.41 C ATOM 488 CG2 VAL A 35 3.885 -17.842 -15.365 1.00 2.40 C ATOM 0 H VAL A 35 5.951 -16.086 -14.489 1.00 32.44 H new ATOM 0 HA VAL A 35 4.082 -15.406 -16.561 1.00 43.04 H new ATOM 0 HB VAL A 35 3.715 -16.481 -13.734 1.00 63.04 H new ATOM 0 HG11 VAL A 35 1.441 -17.085 -14.453 1.00 2.41 H new ATOM 0 HG12 VAL A 35 1.700 -15.325 -14.488 1.00 2.41 H new ATOM 0 HG13 VAL A 35 1.715 -16.257 -16.004 1.00 2.41 H new ATOM 0 HG21 VAL A 35 3.323 -18.632 -14.867 1.00 2.40 H new ATOM 0 HG22 VAL A 35 3.675 -17.866 -16.434 1.00 2.40 H new ATOM 0 HG23 VAL A 35 4.951 -17.997 -15.201 1.00 2.40 H new ATOM 498 N ASN A 36 3.996 -12.958 -15.724 1.00 72.30 N ATOM 499 CA ASN A 36 3.573 -11.619 -15.331 1.00 32.23 C ATOM 500 C ASN A 36 4.214 -11.213 -14.007 1.00 71.11 C ATOM 501 O ASN A 36 3.521 -10.960 -13.022 1.00 12.31 O ATOM 502 CB ASN A 36 2.049 -11.557 -15.212 1.00 73.52 C ATOM 503 CG ASN A 36 1.371 -11.388 -16.558 1.00 15.20 C ATOM 504 OD1 ASN A 36 0.553 -12.215 -16.962 1.00 51.31 O ATOM 505 ND2 ASN A 36 1.708 -10.312 -17.259 1.00 44.21 N ATOM 0 H ASN A 36 4.477 -13.002 -16.622 1.00 72.30 H new ATOM 0 HA ASN A 36 3.899 -10.921 -16.102 1.00 32.23 H new ATOM 0 HB2 ASN A 36 1.687 -12.469 -14.738 1.00 73.52 H new ATOM 0 HB3 ASN A 36 1.771 -10.728 -14.562 1.00 73.52 H new ATOM 0 HD21 ASN A 36 1.284 -10.144 -18.172 1.00 44.21 H new ATOM 0 HD22 ASN A 36 2.391 -9.653 -16.885 1.00 44.21 H new ATOM 512 N SER A 37 5.542 -11.153 -13.993 1.00 14.22 N ATOM 513 CA SER A 37 6.277 -10.781 -12.790 1.00 10.41 C ATOM 514 C SER A 37 6.553 -9.280 -12.764 1.00 72.32 C ATOM 515 O SER A 37 7.401 -8.780 -13.504 1.00 74.21 O ATOM 516 CB SER A 37 7.595 -11.554 -12.712 1.00 74.31 C ATOM 517 OG SER A 37 8.575 -10.821 -11.999 1.00 43.22 O ATOM 0 H SER A 37 6.130 -11.357 -14.801 1.00 14.22 H new ATOM 0 HA SER A 37 5.663 -11.035 -11.926 1.00 10.41 H new ATOM 0 HB2 SER A 37 7.428 -12.514 -12.224 1.00 74.31 H new ATOM 0 HB3 SER A 37 7.956 -11.766 -13.718 1.00 74.31 H new ATOM 0 HG SER A 37 9.407 -11.337 -11.962 1.00 43.22 H new ATOM 523 N CYS A 38 5.830 -8.567 -11.907 1.00 4.01 N ATOM 524 CA CYS A 38 5.995 -7.124 -11.783 1.00 51.31 C ATOM 525 C CYS A 38 6.656 -6.763 -10.456 1.00 30.42 C ATOM 526 O CYS A 38 6.015 -6.785 -9.405 1.00 73.31 O ATOM 527 CB CYS A 38 4.639 -6.423 -11.897 1.00 64.21 C ATOM 528 SG CYS A 38 3.803 -6.677 -13.496 1.00 24.05 S ATOM 0 H CYS A 38 5.124 -8.965 -11.288 1.00 4.01 H new ATOM 0 HA CYS A 38 6.641 -6.787 -12.594 1.00 51.31 H new ATOM 0 HB2 CYS A 38 3.989 -6.780 -11.098 1.00 64.21 H new ATOM 0 HB3 CYS A 38 4.780 -5.354 -11.739 1.00 64.21 H new ATOM 533 N ARG A 39 7.942 -6.432 -10.512 1.00 72.03 N ATOM 534 CA ARG A 39 8.690 -6.068 -9.315 1.00 42.13 C ATOM 535 C ARG A 39 8.963 -4.567 -9.280 1.00 63.15 C ATOM 536 O ARG A 39 9.474 -3.995 -10.244 1.00 74.44 O ATOM 537 CB ARG A 39 10.010 -6.839 -9.259 1.00 44.23 C ATOM 538 CG ARG A 39 9.836 -8.348 -9.287 1.00 32.53 C ATOM 539 CD ARG A 39 8.997 -8.834 -8.114 1.00 45.34 C ATOM 540 NE ARG A 39 7.772 -9.495 -8.555 1.00 13.55 N ATOM 541 CZ ARG A 39 7.731 -10.743 -9.006 1.00 64.11 C ATOM 542 NH1 ARG A 39 8.843 -11.462 -9.076 1.00 71.44 N ATOM 543 NH2 ARG A 39 6.577 -11.275 -9.388 1.00 42.21 N ATOM 0 H ARG A 39 8.487 -6.408 -11.374 1.00 72.03 H new ATOM 0 HA ARG A 39 8.087 -6.330 -8.446 1.00 42.13 H new ATOM 0 HB2 ARG A 39 10.633 -6.538 -10.101 1.00 44.23 H new ATOM 0 HB3 ARG A 39 10.545 -6.560 -8.351 1.00 44.23 H new ATOM 0 HG2 ARG A 39 9.361 -8.643 -10.223 1.00 32.53 H new ATOM 0 HG3 ARG A 39 10.814 -8.829 -9.260 1.00 32.53 H new ATOM 0 HD2 ARG A 39 9.585 -9.525 -7.510 1.00 45.34 H new ATOM 0 HD3 ARG A 39 8.743 -7.988 -7.475 1.00 45.34 H new ATOM 0 HE ARG A 39 6.899 -8.969 -8.514 1.00 13.55 H new ATOM 0 HH11 ARG A 39 9.732 -11.056 -8.783 1.00 71.44 H new ATOM 0 HH12 ARG A 39 8.809 -12.421 -9.423 1.00 71.44 H new ATOM 0 HH21 ARG A 39 5.720 -10.725 -9.335 1.00 42.21 H new ATOM 0 HH22 ARG A 39 6.547 -12.234 -9.734 1.00 42.21 H new ATOM 557 N CYS A 40 8.620 -3.934 -8.164 1.00 33.23 N ATOM 558 CA CYS A 40 8.826 -2.500 -8.002 1.00 63.13 C ATOM 559 C CYS A 40 10.314 -2.170 -7.924 1.00 62.33 C ATOM 560 O CYS A 40 11.070 -2.831 -7.212 1.00 41.34 O ATOM 561 CB CYS A 40 8.115 -2.000 -6.744 1.00 0.34 C ATOM 562 SG CYS A 40 7.516 -0.283 -6.861 1.00 25.14 S ATOM 0 H CYS A 40 8.197 -4.392 -7.357 1.00 33.23 H new ATOM 0 HA CYS A 40 8.405 -1.997 -8.873 1.00 63.13 H new ATOM 0 HB2 CYS A 40 7.270 -2.655 -6.533 1.00 0.34 H new ATOM 0 HB3 CYS A 40 8.798 -2.078 -5.898 1.00 0.34 H new ATOM 567 N MET A 41 10.726 -1.144 -8.661 1.00 65.02 N ATOM 568 CA MET A 41 12.123 -0.725 -8.674 1.00 64.42 C ATOM 569 C MET A 41 12.275 0.643 -9.330 1.00 54.41 C ATOM 570 O MET A 41 11.449 1.535 -9.128 1.00 21.22 O ATOM 571 CB MET A 41 12.980 -1.755 -9.413 1.00 72.43 C ATOM 572 CG MET A 41 14.465 -1.642 -9.109 1.00 53.41 C ATOM 573 SD MET A 41 15.430 -1.125 -10.542 1.00 74.11 S ATOM 574 CE MET A 41 16.465 -2.566 -10.790 1.00 51.51 C ATOM 0 H MET A 41 10.113 -0.588 -9.257 1.00 65.02 H new ATOM 0 HA MET A 41 12.463 -0.653 -7.641 1.00 64.42 H new ATOM 0 HB2 MET A 41 12.639 -2.756 -9.149 1.00 72.43 H new ATOM 0 HB3 MET A 41 12.828 -1.639 -10.486 1.00 72.43 H new ATOM 0 HG2 MET A 41 14.613 -0.927 -8.299 1.00 53.41 H new ATOM 0 HG3 MET A 41 14.834 -2.605 -8.756 1.00 53.41 H new ATOM 0 HE1 MET A 41 17.121 -2.400 -11.644 1.00 51.51 H new ATOM 0 HE2 MET A 41 17.067 -2.739 -9.898 1.00 51.51 H new ATOM 0 HE3 MET A 41 15.837 -3.437 -10.978 1.00 51.51 H new