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+ -143:sc= 0.479 (180deg=0.105) USER MOD Single : A 3 SER OG : rot 180:sc= 0.00863 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0785 K(o=-0.079,f=-0.87) USER MOD Single : A 10 ASN : amide:sc= 0.263 K(o=0.26,f=-11!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0311 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.995 K(o=-0.99,f=-5.2!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= -0.13 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN :FLIP amide:sc= -1.9! C(o=-2.8!,f=-1.9!) USER MOD Single : A 37 SER OG : rot -120:sc= -1.03 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.301 0.385 1.425 1.00 41.22 N ATOM 2 CA CYS A 1 2.823 0.404 0.064 1.00 74.05 C ATOM 3 C CYS A 1 3.875 -0.684 -0.131 1.00 12.01 C ATOM 4 O CYS A 1 4.495 -1.141 0.829 1.00 53.11 O ATOM 5 CB CYS A 1 3.425 1.774 -0.255 1.00 74.15 C ATOM 6 SG CYS A 1 4.548 2.410 1.030 1.00 62.24 S ATOM 0 H1 CYS A 1 1.284 0.604 1.410 1.00 41.22 H new ATOM 0 H2 CYS A 1 2.446 -0.558 1.839 1.00 41.22 H new ATOM 0 H3 CYS A 1 2.800 1.095 1.998 1.00 41.22 H new ATOM 0 HA CYS A 1 1.995 0.211 -0.618 1.00 74.05 H new ATOM 0 HB2 CYS A 1 3.968 1.710 -1.198 1.00 74.15 H new ATOM 0 HB3 CYS A 1 2.616 2.489 -0.402 1.00 74.15 H new ATOM 11 N ALA A 2 4.071 -1.094 -1.380 1.00 15.40 N ATOM 12 CA ALA A 2 5.049 -2.126 -1.701 1.00 54.51 C ATOM 13 C ALA A 2 6.471 -1.587 -1.590 1.00 21.44 C ATOM 14 O ALA A 2 6.792 -0.535 -2.142 1.00 60.43 O ATOM 15 CB ALA A 2 4.798 -2.674 -3.098 1.00 32.10 C ATOM 0 H ALA A 2 3.565 -0.727 -2.186 1.00 15.40 H new ATOM 0 HA ALA A 2 4.937 -2.935 -0.980 1.00 54.51 H new ATOM 0 HB1 ALA A 2 5.536 -3.444 -3.325 1.00 32.10 H new ATOM 0 HB2 ALA A 2 3.798 -3.104 -3.146 1.00 32.10 H new ATOM 0 HB3 ALA A 2 4.881 -1.867 -3.826 1.00 32.10 H new ATOM 21 N SER A 3 7.320 -2.315 -0.871 1.00 34.42 N ATOM 22 CA SER A 3 8.707 -1.908 -0.683 1.00 62.41 C ATOM 23 C SER A 3 9.527 -2.175 -1.942 1.00 33.41 C ATOM 24 O SER A 3 9.051 -2.810 -2.884 1.00 42.40 O ATOM 25 CB SER A 3 9.322 -2.649 0.506 1.00 32.30 C ATOM 26 OG SER A 3 8.337 -2.961 1.477 1.00 65.24 O ATOM 0 H SER A 3 7.071 -3.190 -0.409 1.00 34.42 H new ATOM 0 HA SER A 3 8.721 -0.837 -0.481 1.00 62.41 H new ATOM 0 HB2 SER A 3 9.799 -3.566 0.160 1.00 32.30 H new ATOM 0 HB3 SER A 3 10.101 -2.035 0.958 1.00 32.30 H new ATOM 0 HG SER A 3 8.755 -3.436 2.226 1.00 65.24 H new ATOM 32 N LYS A 4 10.762 -1.687 -1.951 1.00 2.44 N ATOM 33 CA LYS A 4 11.651 -1.872 -3.092 1.00 11.14 C ATOM 34 C LYS A 4 11.971 -3.349 -3.298 1.00 11.03 C ATOM 35 O LYS A 4 12.202 -4.083 -2.338 1.00 62.11 O ATOM 36 CB LYS A 4 12.946 -1.082 -2.889 1.00 51.02 C ATOM 37 CG LYS A 4 13.918 -1.200 -4.050 1.00 63.31 C ATOM 38 CD LYS A 4 15.316 -0.754 -3.654 1.00 71.54 C ATOM 39 CE LYS A 4 16.362 -1.267 -4.632 1.00 41.34 C ATOM 40 NZ LYS A 4 17.136 -0.154 -5.250 1.00 32.20 N ATOM 0 H LYS A 4 11.171 -1.159 -1.180 1.00 2.44 H new ATOM 0 HA LYS A 4 11.142 -1.501 -3.982 1.00 11.14 H new ATOM 0 HB2 LYS A 4 12.701 -0.031 -2.737 1.00 51.02 H new ATOM 0 HB3 LYS A 4 13.435 -1.430 -1.979 1.00 51.02 H new ATOM 0 HG2 LYS A 4 13.949 -2.233 -4.396 1.00 63.31 H new ATOM 0 HG3 LYS A 4 13.565 -0.595 -4.885 1.00 63.31 H new ATOM 0 HD2 LYS A 4 15.355 0.335 -3.616 1.00 71.54 H new ATOM 0 HD3 LYS A 4 15.545 -1.116 -2.652 1.00 71.54 H new ATOM 0 HE2 LYS A 4 17.045 -1.940 -4.114 1.00 41.34 H new ATOM 0 HE3 LYS A 4 15.874 -1.848 -5.414 1.00 41.34 H new ATOM 0 HZ1 LYS A 4 17.839 -0.544 -5.910 1.00 32.20 H new ATOM 0 HZ2 LYS A 4 16.488 0.475 -5.766 1.00 32.20 H new ATOM 0 HZ3 LYS A 4 17.623 0.386 -4.506 1.00 32.20 H new ATOM 54 N ASN A 5 11.984 -3.777 -4.556 1.00 34.11 N ATOM 55 CA ASN A 5 12.277 -5.167 -4.887 1.00 55.25 C ATOM 56 C ASN A 5 11.079 -6.062 -4.584 1.00 61.44 C ATOM 57 O ASN A 5 11.157 -7.284 -4.712 1.00 45.43 O ATOM 58 CB ASN A 5 13.501 -5.652 -4.108 1.00 15.20 C ATOM 59 CG ASN A 5 14.223 -6.784 -4.812 1.00 71.10 C ATOM 60 OD1 ASN A 5 14.358 -6.783 -6.036 1.00 23.13 O ATOM 61 ND2 ASN A 5 14.691 -7.758 -4.040 1.00 13.12 N ATOM 0 H ASN A 5 11.795 -3.182 -5.363 1.00 34.11 H new ATOM 0 HA ASN A 5 12.489 -5.223 -5.955 1.00 55.25 H new ATOM 0 HB2 ASN A 5 14.190 -4.820 -3.964 1.00 15.20 H new ATOM 0 HB3 ASN A 5 13.190 -5.984 -3.117 1.00 15.20 H new ATOM 0 HD21 ASN A 5 15.185 -8.547 -4.457 1.00 13.12 H new ATOM 0 HD22 ASN A 5 14.556 -7.717 -3.030 1.00 13.12 H new ATOM 68 N GLU A 6 9.972 -5.445 -4.183 1.00 21.42 N ATOM 69 CA GLU A 6 8.759 -6.187 -3.862 1.00 34.35 C ATOM 70 C GLU A 6 7.883 -6.361 -5.099 1.00 41.43 C ATOM 71 O GLU A 6 7.865 -5.505 -5.985 1.00 22.24 O ATOM 72 CB GLU A 6 7.971 -5.470 -2.763 1.00 4.11 C ATOM 73 CG GLU A 6 8.756 -5.282 -1.476 1.00 23.15 C ATOM 74 CD GLU A 6 8.949 -6.580 -0.715 1.00 40.21 C ATOM 75 OE1 GLU A 6 7.941 -7.267 -0.448 1.00 2.22 O ATOM 76 OE2 GLU A 6 10.109 -6.908 -0.388 1.00 33.13 O ATOM 0 H GLU A 6 9.890 -4.434 -4.073 1.00 21.42 H new ATOM 0 HA GLU A 6 9.053 -7.174 -3.504 1.00 34.35 H new ATOM 0 HB2 GLU A 6 7.655 -4.494 -3.132 1.00 4.11 H new ATOM 0 HB3 GLU A 6 7.066 -6.038 -2.547 1.00 4.11 H new ATOM 0 HG2 GLU A 6 9.731 -4.853 -1.709 1.00 23.15 H new ATOM 0 HG3 GLU A 6 8.237 -4.566 -0.839 1.00 23.15 H new ATOM 83 N ARG A 7 7.159 -7.474 -5.154 1.00 11.45 N ATOM 84 CA ARG A 7 6.283 -7.761 -6.283 1.00 14.33 C ATOM 85 C ARG A 7 5.029 -6.892 -6.232 1.00 72.54 C ATOM 86 O ARG A 7 4.300 -6.893 -5.240 1.00 75.11 O ATOM 87 CB ARG A 7 5.892 -9.240 -6.289 1.00 53.32 C ATOM 88 CG ARG A 7 5.143 -9.677 -5.041 1.00 20.31 C ATOM 89 CD ARG A 7 5.200 -11.186 -4.857 1.00 51.24 C ATOM 90 NE ARG A 7 4.085 -11.682 -4.055 1.00 52.04 N ATOM 91 CZ ARG A 7 3.980 -11.491 -2.745 1.00 55.31 C ATOM 92 NH1 ARG A 7 4.917 -10.817 -2.093 1.00 31.23 N ATOM 93 NH2 ARG A 7 2.935 -11.973 -2.085 1.00 34.13 N ATOM 0 H ARG A 7 7.162 -8.192 -4.429 1.00 11.45 H new ATOM 0 HA ARG A 7 6.826 -7.532 -7.200 1.00 14.33 H new ATOM 0 HB2 ARG A 7 5.272 -9.440 -7.163 1.00 53.32 H new ATOM 0 HB3 ARG A 7 6.793 -9.845 -6.392 1.00 53.32 H new ATOM 0 HG2 ARG A 7 5.572 -9.186 -4.167 1.00 20.31 H new ATOM 0 HG3 ARG A 7 4.103 -9.357 -5.108 1.00 20.31 H new ATOM 0 HD2 ARG A 7 5.188 -11.671 -5.833 1.00 51.24 H new ATOM 0 HD3 ARG A 7 6.140 -11.457 -4.377 1.00 51.24 H new ATOM 0 HE ARG A 7 3.346 -12.204 -4.527 1.00 52.04 H new ATOM 0 HH11 ARG A 7 5.721 -10.444 -2.598 1.00 31.23 H new ATOM 0 HH12 ARG A 7 4.834 -10.672 -1.087 1.00 31.23 H new ATOM 0 HH21 ARG A 7 2.211 -12.491 -2.584 1.00 34.13 H new ATOM 0 HH22 ARG A 7 2.855 -11.826 -1.079 1.00 34.13 H new ATOM 107 N CYS A 8 4.784 -6.152 -7.309 1.00 24.34 N ATOM 108 CA CYS A 8 3.620 -5.278 -7.388 1.00 21.50 C ATOM 109 C CYS A 8 2.652 -5.758 -8.466 1.00 24.21 C ATOM 110 O CYS A 8 2.930 -6.720 -9.181 1.00 2.00 O ATOM 111 CB CYS A 8 4.054 -3.841 -7.680 1.00 45.22 C ATOM 112 SG CYS A 8 5.091 -3.665 -9.168 1.00 75.02 S ATOM 0 H CYS A 8 5.377 -6.141 -8.139 1.00 24.34 H new ATOM 0 HA CYS A 8 3.109 -5.307 -6.426 1.00 21.50 H new ATOM 0 HB2 CYS A 8 3.165 -3.220 -7.794 1.00 45.22 H new ATOM 0 HB3 CYS A 8 4.603 -3.457 -6.820 1.00 45.22 H new ATOM 117 N GLY A 9 1.514 -5.080 -8.576 1.00 42.33 N ATOM 118 CA GLY A 9 0.523 -5.451 -9.569 1.00 14.32 C ATOM 119 C GLY A 9 0.417 -4.436 -10.690 1.00 33.10 C ATOM 120 O GLY A 9 1.062 -3.389 -10.652 1.00 34.35 O ATOM 0 H GLY A 9 1.261 -4.281 -7.995 1.00 42.33 H new ATOM 0 HA2 GLY A 9 0.779 -6.424 -9.987 1.00 14.32 H new ATOM 0 HA3 GLY A 9 -0.448 -5.557 -9.086 1.00 14.32 H new ATOM 124 N ASN A 10 -0.398 -4.747 -11.693 1.00 34.44 N ATOM 125 CA ASN A 10 -0.585 -3.855 -12.831 1.00 62.32 C ATOM 126 C ASN A 10 -1.836 -4.233 -13.619 1.00 2.42 C ATOM 127 O ASN A 10 -1.945 -5.344 -14.135 1.00 21.53 O ATOM 128 CB ASN A 10 0.641 -3.900 -13.746 1.00 55.05 C ATOM 129 CG ASN A 10 0.578 -2.859 -14.848 1.00 33.42 C ATOM 130 OD1 ASN A 10 -0.487 -2.318 -15.145 1.00 51.24 O ATOM 131 ND2 ASN A 10 1.722 -2.575 -15.459 1.00 71.31 N ATOM 0 H ASN A 10 -0.939 -5.610 -11.740 1.00 34.44 H new ATOM 0 HA ASN A 10 -0.710 -2.841 -12.450 1.00 62.32 H new ATOM 0 HB2 ASN A 10 1.541 -3.742 -13.151 1.00 55.05 H new ATOM 0 HB3 ASN A 10 0.723 -4.892 -14.191 1.00 55.05 H new ATOM 0 HD21 ASN A 10 1.742 -1.883 -16.208 1.00 71.31 H new ATOM 0 HD22 ASN A 10 2.581 -3.049 -15.179 1.00 71.31 H new ATOM 138 N ALA A 11 -2.777 -3.298 -13.707 1.00 62.42 N ATOM 139 CA ALA A 11 -4.019 -3.531 -14.434 1.00 22.42 C ATOM 140 C ALA A 11 -3.747 -3.829 -15.905 1.00 2.45 C ATOM 141 O ALA A 11 -4.459 -4.613 -16.532 1.00 74.30 O ATOM 142 CB ALA A 11 -4.943 -2.330 -14.298 1.00 61.31 C ATOM 0 H ALA A 11 -2.703 -2.373 -13.284 1.00 62.42 H new ATOM 0 HA ALA A 11 -4.508 -4.403 -13.999 1.00 22.42 H new ATOM 0 HB1 ALA A 11 -5.867 -2.518 -14.846 1.00 61.31 H new ATOM 0 HB2 ALA A 11 -5.173 -2.165 -13.245 1.00 61.31 H new ATOM 0 HB3 ALA A 11 -4.453 -1.446 -14.705 1.00 61.31 H new ATOM 148 N LEU A 12 -2.713 -3.197 -16.449 1.00 51.05 N ATOM 149 CA LEU A 12 -2.347 -3.393 -17.848 1.00 32.40 C ATOM 150 C LEU A 12 -2.007 -4.855 -18.122 1.00 1.23 C ATOM 151 O LEU A 12 -2.093 -5.320 -19.258 1.00 60.43 O ATOM 152 CB LEU A 12 -1.158 -2.504 -18.214 1.00 41.22 C ATOM 153 CG LEU A 12 -1.094 -2.034 -19.668 1.00 3.21 C ATOM 154 CD1 LEU A 12 -1.696 -0.644 -19.807 1.00 31.42 C ATOM 155 CD2 LEU A 12 0.343 -2.047 -20.170 1.00 12.03 C ATOM 0 H LEU A 12 -2.113 -2.545 -15.943 1.00 51.05 H new ATOM 0 HA LEU A 12 -3.203 -3.116 -18.464 1.00 32.40 H new ATOM 0 HB2 LEU A 12 -1.175 -1.625 -17.569 1.00 41.22 H new ATOM 0 HB3 LEU A 12 -0.241 -3.047 -17.988 1.00 41.22 H new ATOM 0 HG LEU A 12 -1.678 -2.723 -20.278 1.00 3.21 H new ATOM 0 HD11 LEU A 12 -1.642 -0.326 -20.848 1.00 31.42 H new ATOM 0 HD12 LEU A 12 -2.738 -0.665 -19.488 1.00 31.42 H new ATOM 0 HD13 LEU A 12 -1.140 0.057 -19.184 1.00 31.42 H new ATOM 0 HD21 LEU A 12 0.369 -1.710 -21.206 1.00 12.03 H new ATOM 0 HD22 LEU A 12 0.949 -1.381 -19.556 1.00 12.03 H new ATOM 0 HD23 LEU A 12 0.741 -3.060 -20.108 1.00 12.03 H new ATOM 167 N TYR A 13 -1.623 -5.574 -17.073 1.00 5.30 N ATOM 168 CA TYR A 13 -1.269 -6.983 -17.200 1.00 52.41 C ATOM 169 C TYR A 13 -2.402 -7.875 -16.703 1.00 73.33 C ATOM 170 O TYR A 13 -2.299 -9.101 -16.729 1.00 52.02 O ATOM 171 CB TYR A 13 0.011 -7.282 -16.418 1.00 51.41 C ATOM 172 CG TYR A 13 1.272 -7.127 -17.238 1.00 74.45 C ATOM 173 CD1 TYR A 13 1.748 -8.173 -18.020 1.00 52.30 C ATOM 174 CD2 TYR A 13 1.986 -5.936 -17.233 1.00 1.43 C ATOM 175 CE1 TYR A 13 2.900 -8.036 -18.770 1.00 74.34 C ATOM 176 CE2 TYR A 13 3.138 -5.790 -17.981 1.00 41.31 C ATOM 177 CZ TYR A 13 3.591 -6.843 -18.748 1.00 0.02 C ATOM 178 OH TYR A 13 4.738 -6.703 -19.495 1.00 40.31 O ATOM 0 H TYR A 13 -1.549 -5.204 -16.125 1.00 5.30 H new ATOM 0 HA TYR A 13 -1.099 -7.195 -18.256 1.00 52.41 H new ATOM 0 HB2 TYR A 13 0.064 -6.617 -15.556 1.00 51.41 H new ATOM 0 HB3 TYR A 13 -0.039 -8.300 -16.032 1.00 51.41 H new ATOM 0 HD1 TYR A 13 1.208 -9.108 -18.042 1.00 52.30 H new ATOM 0 HD2 TYR A 13 1.634 -5.109 -16.634 1.00 1.43 H new ATOM 0 HE1 TYR A 13 3.258 -8.859 -19.371 1.00 74.34 H new ATOM 0 HE2 TYR A 13 3.681 -4.857 -17.965 1.00 41.31 H new ATOM 0 HH TYR A 13 5.102 -5.802 -19.369 1.00 40.31 H new ATOM 188 N GLY A 14 -3.485 -7.250 -16.251 1.00 50.11 N ATOM 189 CA GLY A 14 -4.623 -8.002 -15.755 1.00 0.40 C ATOM 190 C GLY A 14 -4.398 -8.538 -14.355 1.00 42.02 C ATOM 191 O GLY A 14 -5.050 -9.495 -13.936 1.00 3.12 O ATOM 0 H GLY A 14 -3.595 -6.236 -16.219 1.00 50.11 H new ATOM 0 HA2 GLY A 14 -5.506 -7.363 -15.759 1.00 0.40 H new ATOM 0 HA3 GLY A 14 -4.828 -8.833 -16.430 1.00 0.40 H new ATOM 195 N THR A 15 -3.470 -7.922 -13.629 1.00 12.30 N ATOM 196 CA THR A 15 -3.158 -8.344 -12.270 1.00 33.44 C ATOM 197 C THR A 15 -3.419 -7.222 -11.271 1.00 72.33 C ATOM 198 O THR A 15 -2.862 -6.131 -11.389 1.00 12.43 O ATOM 199 CB THR A 15 -1.691 -8.796 -12.145 1.00 31.55 C ATOM 200 OG1 THR A 15 -0.817 -7.749 -12.580 1.00 60.31 O ATOM 201 CG2 THR A 15 -1.439 -10.050 -12.969 1.00 20.03 C ATOM 0 H THR A 15 -2.921 -7.129 -13.960 1.00 12.30 H new ATOM 0 HA THR A 15 -3.811 -9.187 -12.044 1.00 33.44 H new ATOM 0 HB THR A 15 -1.492 -9.023 -11.098 1.00 31.55 H new ATOM 0 HG1 THR A 15 0.114 -8.044 -12.496 1.00 60.31 H new ATOM 0 HG21 THR A 15 -0.396 -10.350 -12.865 1.00 20.03 H new ATOM 0 HG22 THR A 15 -2.085 -10.854 -12.615 1.00 20.03 H new ATOM 0 HG23 THR A 15 -1.655 -9.846 -14.018 1.00 20.03 H new ATOM 209 N LYS A 16 -4.269 -7.498 -10.288 1.00 12.52 N ATOM 210 CA LYS A 16 -4.603 -6.512 -9.266 1.00 72.04 C ATOM 211 C LYS A 16 -3.730 -6.694 -8.029 1.00 14.12 C ATOM 212 O LYS A 16 -4.091 -7.421 -7.104 1.00 70.35 O ATOM 213 CB LYS A 16 -6.080 -6.625 -8.883 1.00 34.31 C ATOM 214 CG LYS A 16 -7.017 -5.932 -9.858 1.00 23.24 C ATOM 215 CD LYS A 16 -8.472 -6.237 -9.545 1.00 72.23 C ATOM 216 CE LYS A 16 -9.412 -5.468 -10.461 1.00 62.24 C ATOM 217 NZ LYS A 16 -10.819 -5.514 -9.977 1.00 53.11 N ATOM 0 H LYS A 16 -4.739 -8.396 -10.177 1.00 12.52 H new ATOM 0 HA LYS A 16 -4.416 -5.520 -9.678 1.00 72.04 H new ATOM 0 HB2 LYS A 16 -6.350 -7.679 -8.819 1.00 34.31 H new ATOM 0 HB3 LYS A 16 -6.223 -6.199 -7.890 1.00 34.31 H new ATOM 0 HG2 LYS A 16 -6.853 -4.855 -9.818 1.00 23.24 H new ATOM 0 HG3 LYS A 16 -6.788 -6.252 -10.874 1.00 23.24 H new ATOM 0 HD2 LYS A 16 -8.652 -7.307 -9.652 1.00 72.23 H new ATOM 0 HD3 LYS A 16 -8.683 -5.981 -8.507 1.00 72.23 H new ATOM 0 HE2 LYS A 16 -9.085 -4.430 -10.528 1.00 62.24 H new ATOM 0 HE3 LYS A 16 -9.360 -5.885 -11.467 1.00 62.24 H new ATOM 0 HZ1 LYS A 16 -11.428 -4.979 -10.628 1.00 53.11 H new ATOM 0 HZ2 LYS A 16 -11.140 -6.502 -9.937 1.00 53.11 H new ATOM 0 HZ3 LYS A 16 -10.873 -5.093 -9.027 1.00 53.11 H new ATOM 231 N GLY A 17 -2.581 -6.026 -8.018 1.00 25.45 N ATOM 232 CA GLY A 17 -1.675 -6.127 -6.888 1.00 33.13 C ATOM 233 C GLY A 17 -1.365 -4.777 -6.271 1.00 61.54 C ATOM 234 O GLY A 17 -1.890 -3.745 -6.689 1.00 10.04 O ATOM 0 H GLY A 17 -2.261 -5.417 -8.771 1.00 25.45 H new ATOM 0 HA2 GLY A 17 -2.114 -6.777 -6.131 1.00 33.13 H new ATOM 0 HA3 GLY A 17 -0.746 -6.597 -7.212 1.00 33.13 H new ATOM 238 N PRO A 18 -0.493 -4.774 -5.252 1.00 71.51 N ATOM 239 CA PRO A 18 -0.095 -3.548 -4.555 1.00 21.24 C ATOM 240 C PRO A 18 0.769 -2.641 -5.424 1.00 54.13 C ATOM 241 O PRO A 18 1.383 -3.092 -6.390 1.00 54.33 O ATOM 242 CB PRO A 18 0.709 -4.065 -3.359 1.00 34.23 C ATOM 243 CG PRO A 18 1.223 -5.394 -3.794 1.00 44.31 C ATOM 244 CD PRO A 18 0.172 -5.968 -4.702 1.00 54.04 C ATOM 0 HA PRO A 18 -0.956 -2.940 -4.277 1.00 21.24 H new ATOM 0 HB2 PRO A 18 1.525 -3.388 -3.108 1.00 34.23 H new ATOM 0 HB3 PRO A 18 0.084 -4.154 -2.470 1.00 34.23 H new ATOM 0 HG2 PRO A 18 2.175 -5.293 -4.315 1.00 44.31 H new ATOM 0 HG3 PRO A 18 1.396 -6.045 -2.937 1.00 44.31 H new ATOM 0 HD2 PRO A 18 0.612 -6.581 -5.489 1.00 54.04 H new ATOM 0 HD3 PRO A 18 -0.527 -6.602 -4.157 1.00 54.04 H new ATOM 252 N GLY A 19 0.811 -1.359 -5.074 1.00 45.23 N ATOM 253 CA GLY A 19 1.603 -0.409 -5.833 1.00 42.45 C ATOM 254 C GLY A 19 2.889 -0.030 -5.126 1.00 42.42 C ATOM 255 O GLY A 19 2.938 0.023 -3.897 1.00 3.30 O ATOM 0 H GLY A 19 0.311 -0.962 -4.279 1.00 45.23 H new ATOM 0 HA2 GLY A 19 1.840 -0.835 -6.808 1.00 42.45 H new ATOM 0 HA3 GLY A 19 1.013 0.489 -6.013 1.00 42.45 H new ATOM 259 N CYS A 20 3.934 0.234 -5.903 1.00 65.53 N ATOM 260 CA CYS A 20 5.228 0.607 -5.345 1.00 2.41 C ATOM 261 C CYS A 20 5.133 1.930 -4.589 1.00 32.51 C ATOM 262 O CYS A 20 4.600 2.914 -5.102 1.00 44.13 O ATOM 263 CB CYS A 20 6.274 0.717 -6.456 1.00 3.00 C ATOM 264 SG CYS A 20 6.530 -0.825 -7.391 1.00 61.31 S ATOM 0 H CYS A 20 3.910 0.196 -6.922 1.00 65.53 H new ATOM 0 HA CYS A 20 5.532 -0.171 -4.645 1.00 2.41 H new ATOM 0 HB2 CYS A 20 5.972 1.503 -7.148 1.00 3.00 H new ATOM 0 HB3 CYS A 20 7.223 1.025 -6.018 1.00 3.00 H new ATOM 269 N CYS A 21 5.652 1.944 -3.366 1.00 4.20 N ATOM 270 CA CYS A 21 5.627 3.144 -2.538 1.00 35.21 C ATOM 271 C CYS A 21 6.192 4.341 -3.297 1.00 22.23 C ATOM 272 O CYS A 21 5.658 5.446 -3.219 1.00 5.40 O ATOM 273 CB CYS A 21 6.424 2.918 -1.252 1.00 13.23 C ATOM 274 SG CYS A 21 5.793 3.843 0.186 1.00 70.42 S ATOM 0 H CYS A 21 6.095 1.138 -2.926 1.00 4.20 H new ATOM 0 HA CYS A 21 4.589 3.357 -2.281 1.00 35.21 H new ATOM 0 HB2 CYS A 21 6.419 1.854 -1.017 1.00 13.23 H new ATOM 0 HB3 CYS A 21 7.462 3.201 -1.426 1.00 13.23 H new ATOM 279 N ASN A 22 7.276 4.111 -4.030 1.00 63.34 N ATOM 280 CA ASN A 22 7.915 5.170 -4.803 1.00 61.33 C ATOM 281 C ASN A 22 8.869 4.586 -5.841 1.00 53.14 C ATOM 282 O ASN A 22 9.903 4.014 -5.498 1.00 55.41 O ATOM 283 CB ASN A 22 8.674 6.120 -3.875 1.00 53.40 C ATOM 284 CG ASN A 22 9.787 5.423 -3.118 1.00 4.01 C ATOM 285 OD1 ASN A 22 9.746 4.211 -2.908 1.00 70.43 O ATOM 286 ND2 ASN A 22 10.790 6.188 -2.703 1.00 42.42 N ATOM 0 H ASN A 22 7.731 3.201 -4.105 1.00 63.34 H new ATOM 0 HA ASN A 22 7.136 5.726 -5.324 1.00 61.33 H new ATOM 0 HB2 ASN A 22 9.094 6.938 -4.461 1.00 53.40 H new ATOM 0 HB3 ASN A 22 7.977 6.563 -3.164 1.00 53.40 H new ATOM 0 HD21 ASN A 22 11.567 5.775 -2.188 1.00 42.42 H new ATOM 0 HD22 ASN A 22 10.783 7.189 -2.899 1.00 42.42 H new ATOM 293 N GLY A 23 8.513 4.735 -7.114 1.00 1.31 N ATOM 294 CA GLY A 23 9.348 4.218 -8.183 1.00 14.52 C ATOM 295 C GLY A 23 8.543 3.810 -9.401 1.00 11.41 C ATOM 296 O GLY A 23 7.836 4.628 -9.991 1.00 5.44 O ATOM 0 H GLY A 23 7.662 5.204 -7.424 1.00 1.31 H new ATOM 0 HA2 GLY A 23 10.077 4.976 -8.470 1.00 14.52 H new ATOM 0 HA3 GLY A 23 9.910 3.358 -7.818 1.00 14.52 H new ATOM 300 N LYS A 24 8.650 2.542 -9.781 1.00 61.20 N ATOM 301 CA LYS A 24 7.927 2.025 -10.937 1.00 44.33 C ATOM 302 C LYS A 24 7.871 0.501 -10.908 1.00 3.34 C ATOM 303 O LYS A 24 8.691 -0.148 -10.257 1.00 51.30 O ATOM 304 CB LYS A 24 8.592 2.497 -12.232 1.00 65.45 C ATOM 305 CG LYS A 24 8.044 3.814 -12.753 1.00 65.02 C ATOM 306 CD LYS A 24 7.815 3.768 -14.255 1.00 1.14 C ATOM 307 CE LYS A 24 7.035 4.981 -14.737 1.00 14.34 C ATOM 308 NZ LYS A 24 6.299 4.701 -16.001 1.00 0.23 N ATOM 0 H LYS A 24 9.231 1.852 -9.305 1.00 61.20 H new ATOM 0 HA LYS A 24 6.907 2.409 -10.898 1.00 44.33 H new ATOM 0 HB2 LYS A 24 9.664 2.601 -12.063 1.00 65.45 H new ATOM 0 HB3 LYS A 24 8.462 1.731 -12.997 1.00 65.45 H new ATOM 0 HG2 LYS A 24 7.106 4.044 -12.248 1.00 65.02 H new ATOM 0 HG3 LYS A 24 8.740 4.618 -12.515 1.00 65.02 H new ATOM 0 HD2 LYS A 24 8.775 3.724 -14.769 1.00 1.14 H new ATOM 0 HD3 LYS A 24 7.272 2.859 -14.514 1.00 1.14 H new ATOM 0 HE2 LYS A 24 6.329 5.288 -13.966 1.00 14.34 H new ATOM 0 HE3 LYS A 24 7.720 5.815 -14.893 1.00 14.34 H new ATOM 0 HZ1 LYS A 24 5.780 5.552 -16.296 1.00 0.23 H new ATOM 0 HZ2 LYS A 24 6.975 4.432 -16.744 1.00 0.23 H new ATOM 0 HZ3 LYS A 24 5.627 3.922 -15.846 1.00 0.23 H new ATOM 322 N CYS A 25 6.900 -0.064 -11.617 1.00 23.42 N ATOM 323 CA CYS A 25 6.738 -1.512 -11.673 1.00 34.11 C ATOM 324 C CYS A 25 7.477 -2.096 -12.873 1.00 75.43 C ATOM 325 O CYS A 25 7.087 -1.879 -14.021 1.00 35.11 O ATOM 326 CB CYS A 25 5.254 -1.877 -11.747 1.00 14.14 C ATOM 327 SG CYS A 25 4.428 -1.963 -10.125 1.00 55.32 S ATOM 0 H CYS A 25 6.213 0.459 -12.161 1.00 23.42 H new ATOM 0 HA CYS A 25 7.165 -1.936 -10.764 1.00 34.11 H new ATOM 0 HB2 CYS A 25 4.740 -1.141 -12.366 1.00 14.14 H new ATOM 0 HB3 CYS A 25 5.152 -2.841 -12.246 1.00 14.14 H new ATOM 332 N ILE A 26 8.544 -2.838 -12.600 1.00 23.42 N ATOM 333 CA ILE A 26 9.337 -3.455 -13.657 1.00 14.14 C ATOM 334 C ILE A 26 8.710 -4.765 -14.120 1.00 74.24 C ATOM 335 O ILE A 26 9.102 -5.845 -13.678 1.00 23.21 O ATOM 336 CB ILE A 26 10.780 -3.725 -13.193 1.00 21.40 C ATOM 337 CG1 ILE A 26 11.458 -2.419 -12.774 1.00 35.14 C ATOM 338 CG2 ILE A 26 11.572 -4.408 -14.298 1.00 62.01 C ATOM 339 CD1 ILE A 26 11.523 -1.390 -13.880 1.00 61.03 C ATOM 0 H ILE A 26 8.880 -3.027 -11.656 1.00 23.42 H new ATOM 0 HA ILE A 26 9.358 -2.751 -14.489 1.00 14.14 H new ATOM 0 HB ILE A 26 10.750 -4.389 -12.329 1.00 21.40 H new ATOM 0 HG12 ILE A 26 10.920 -1.996 -11.926 1.00 35.14 H new ATOM 0 HG13 ILE A 26 12.470 -2.638 -12.432 1.00 35.14 H new ATOM 0 HG21 ILE A 26 12.590 -4.592 -13.955 1.00 62.01 H new ATOM 0 HG22 ILE A 26 11.098 -5.356 -14.553 1.00 62.01 H new ATOM 0 HG23 ILE A 26 11.596 -3.766 -15.178 1.00 62.01 H new ATOM 0 HD11 ILE A 26 12.016 -0.490 -13.512 1.00 61.03 H new ATOM 0 HD12 ILE A 26 12.087 -1.794 -14.721 1.00 61.03 H new ATOM 0 HD13 ILE A 26 10.513 -1.142 -14.206 1.00 61.03 H new ATOM 351 N CYS A 27 7.733 -4.663 -15.016 1.00 64.22 N ATOM 352 CA CYS A 27 7.052 -5.839 -15.543 1.00 32.54 C ATOM 353 C CYS A 27 7.857 -6.474 -16.673 1.00 73.21 C ATOM 354 O CYS A 27 8.218 -5.807 -17.642 1.00 43.51 O ATOM 355 CB CYS A 27 5.656 -5.464 -16.044 1.00 31.10 C ATOM 356 SG CYS A 27 4.543 -4.837 -14.745 1.00 60.21 S ATOM 0 H CYS A 27 7.396 -3.777 -15.392 1.00 64.22 H new ATOM 0 HA CYS A 27 6.958 -6.565 -14.736 1.00 32.54 H new ATOM 0 HB2 CYS A 27 5.752 -4.706 -16.822 1.00 31.10 H new ATOM 0 HB3 CYS A 27 5.200 -6.340 -16.506 1.00 31.10 H new ATOM 361 N ARG A 28 8.133 -7.767 -16.541 1.00 61.44 N ATOM 362 CA ARG A 28 8.896 -8.492 -17.551 1.00 34.34 C ATOM 363 C ARG A 28 8.507 -9.968 -17.569 1.00 44.14 C ATOM 364 O ARG A 28 7.955 -10.489 -16.600 1.00 13.32 O ATOM 365 CB ARG A 28 10.396 -8.352 -17.285 1.00 54.15 C ATOM 366 CG ARG A 28 11.266 -8.910 -18.400 1.00 11.03 C ATOM 367 CD ARG A 28 12.650 -8.281 -18.393 1.00 44.03 C ATOM 368 NE ARG A 28 13.235 -8.231 -19.731 1.00 1.14 N ATOM 369 CZ ARG A 28 12.838 -7.386 -20.675 1.00 53.32 C ATOM 370 NH1 ARG A 28 11.860 -6.524 -20.430 1.00 61.31 N ATOM 371 NH2 ARG A 28 13.419 -7.401 -21.868 1.00 0.21 N ATOM 0 H ARG A 28 7.840 -8.334 -15.745 1.00 61.44 H new ATOM 0 HA ARG A 28 8.665 -8.061 -18.525 1.00 34.34 H new ATOM 0 HB2 ARG A 28 10.634 -7.298 -17.142 1.00 54.15 H new ATOM 0 HB3 ARG A 28 10.641 -8.863 -16.354 1.00 54.15 H new ATOM 0 HG2 ARG A 28 11.355 -9.990 -18.287 1.00 11.03 H new ATOM 0 HG3 ARG A 28 10.787 -8.728 -19.362 1.00 11.03 H new ATOM 0 HD2 ARG A 28 12.587 -7.271 -17.987 1.00 44.03 H new ATOM 0 HD3 ARG A 28 13.304 -8.851 -17.732 1.00 44.03 H new ATOM 0 HE ARG A 28 13.990 -8.881 -19.952 1.00 1.14 H new ATOM 0 HH11 ARG A 28 11.411 -6.509 -19.514 1.00 61.31 H new ATOM 0 HH12 ARG A 28 11.557 -5.876 -21.157 1.00 61.31 H new ATOM 0 HH21 ARG A 28 14.171 -8.062 -22.061 1.00 0.21 H new ATOM 0 HH22 ARG A 28 13.113 -6.751 -22.592 1.00 0.21 H new ATOM 385 N THR A 29 8.800 -10.638 -18.680 1.00 51.51 N ATOM 386 CA THR A 29 8.480 -12.052 -18.826 1.00 44.14 C ATOM 387 C THR A 29 9.696 -12.923 -18.533 1.00 22.43 C ATOM 388 O THR A 29 10.659 -12.943 -19.300 1.00 54.01 O ATOM 389 CB THR A 29 7.967 -12.368 -20.244 1.00 34.14 C ATOM 390 OG1 THR A 29 6.963 -11.420 -20.624 1.00 34.45 O ATOM 391 CG2 THR A 29 7.393 -13.776 -20.310 1.00 4.31 C ATOM 0 H THR A 29 9.258 -10.223 -19.491 1.00 51.51 H new ATOM 0 HA THR A 29 7.694 -12.275 -18.105 1.00 44.14 H new ATOM 0 HB THR A 29 8.808 -12.302 -20.934 1.00 34.14 H new ATOM 0 HG1 THR A 29 6.643 -11.626 -21.527 1.00 34.45 H new ATOM 0 HG21 THR A 29 7.037 -13.977 -21.320 1.00 4.31 H new ATOM 0 HG22 THR A 29 8.167 -14.497 -20.048 1.00 4.31 H new ATOM 0 HG23 THR A 29 6.563 -13.864 -19.609 1.00 4.31 H new ATOM 399 N VAL A 30 9.646 -13.645 -17.417 1.00 41.42 N ATOM 400 CA VAL A 30 10.743 -14.520 -17.023 1.00 61.30 C ATOM 401 C VAL A 30 10.787 -15.772 -17.893 1.00 1.43 C ATOM 402 O VAL A 30 9.772 -16.424 -18.136 1.00 61.53 O ATOM 403 CB VAL A 30 10.624 -14.939 -15.546 1.00 31.14 C ATOM 404 CG1 VAL A 30 11.906 -15.609 -15.075 1.00 71.12 C ATOM 405 CG2 VAL A 30 10.291 -13.736 -14.676 1.00 44.13 C ATOM 0 H VAL A 30 8.857 -13.641 -16.770 1.00 41.42 H new ATOM 0 HA VAL A 30 11.664 -13.954 -17.159 1.00 61.30 H new ATOM 0 HB VAL A 30 9.812 -15.660 -15.456 1.00 31.14 H new ATOM 0 HG11 VAL A 30 11.803 -15.898 -14.029 1.00 71.12 H new ATOM 0 HG12 VAL A 30 12.096 -16.496 -15.679 1.00 71.12 H new ATOM 0 HG13 VAL A 30 12.739 -14.914 -15.179 1.00 71.12 H new ATOM 0 HG21 VAL A 30 10.211 -14.051 -13.635 1.00 44.13 H new ATOM 0 HG22 VAL A 30 11.080 -12.990 -14.770 1.00 44.13 H new ATOM 0 HG23 VAL A 30 9.343 -13.305 -14.999 1.00 44.13 H new ATOM 415 N PRO A 31 11.991 -16.116 -18.373 1.00 21.30 N ATOM 416 CA PRO A 31 12.197 -17.293 -19.223 1.00 2.03 C ATOM 417 C PRO A 31 11.529 -18.541 -18.656 1.00 62.32 C ATOM 418 O PRO A 31 11.127 -19.434 -19.402 1.00 72.12 O ATOM 419 CB PRO A 31 13.719 -17.459 -19.235 1.00 33.50 C ATOM 420 CG PRO A 31 14.252 -16.093 -18.976 1.00 15.34 C ATOM 421 CD PRO A 31 13.244 -15.384 -18.123 1.00 61.30 C ATOM 0 HA PRO A 31 11.761 -17.163 -20.213 1.00 2.03 H new ATOM 0 HB2 PRO A 31 14.046 -18.163 -18.470 1.00 33.50 H new ATOM 0 HB3 PRO A 31 14.067 -17.845 -20.193 1.00 33.50 H new ATOM 0 HG2 PRO A 31 15.217 -16.145 -18.471 1.00 15.34 H new ATOM 0 HG3 PRO A 31 14.411 -15.557 -19.912 1.00 15.34 H new ATOM 0 HD2 PRO A 31 13.521 -15.414 -17.069 1.00 61.30 H new ATOM 0 HD3 PRO A 31 13.155 -14.333 -18.399 1.00 61.30 H new ATOM 429 N ARG A 32 11.414 -18.597 -17.333 1.00 42.44 N ATOM 430 CA ARG A 32 10.795 -19.736 -16.667 1.00 64.33 C ATOM 431 C ARG A 32 9.274 -19.664 -16.767 1.00 65.53 C ATOM 432 O ARG A 32 8.571 -19.741 -15.760 1.00 74.41 O ATOM 433 CB ARG A 32 11.219 -19.787 -15.198 1.00 73.11 C ATOM 434 CG ARG A 32 12.694 -20.094 -15.000 1.00 1.33 C ATOM 435 CD ARG A 32 12.895 -21.348 -14.163 1.00 51.32 C ATOM 436 NE ARG A 32 14.076 -21.253 -13.309 1.00 50.25 N ATOM 437 CZ ARG A 32 14.092 -20.612 -12.146 1.00 22.21 C ATOM 438 NH1 ARG A 32 12.997 -20.013 -11.700 1.00 34.53 N ATOM 439 NH2 ARG A 32 15.206 -20.570 -11.426 1.00 11.02 N ATOM 0 H ARG A 32 11.742 -17.866 -16.701 1.00 42.44 H new ATOM 0 HA ARG A 32 11.132 -20.644 -17.167 1.00 64.33 H new ATOM 0 HB2 ARG A 32 10.990 -18.830 -14.729 1.00 73.11 H new ATOM 0 HB3 ARG A 32 10.627 -20.544 -14.684 1.00 73.11 H new ATOM 0 HG2 ARG A 32 13.173 -20.222 -15.970 1.00 1.33 H new ATOM 0 HG3 ARG A 32 13.181 -19.249 -14.513 1.00 1.33 H new ATOM 0 HD2 ARG A 32 12.013 -21.516 -13.545 1.00 51.32 H new ATOM 0 HD3 ARG A 32 12.992 -22.211 -14.821 1.00 51.32 H new ATOM 0 HE ARG A 32 14.936 -21.704 -13.623 1.00 50.25 H new ATOM 0 HH11 ARG A 32 12.139 -20.044 -12.250 1.00 34.53 H new ATOM 0 HH12 ARG A 32 13.013 -19.522 -10.806 1.00 34.53 H new ATOM 0 HH21 ARG A 32 16.051 -21.030 -11.766 1.00 11.02 H new ATOM 0 HH22 ARG A 32 15.218 -20.078 -10.533 1.00 11.02 H new ATOM 453 N LYS A 33 8.773 -19.516 -17.989 1.00 5.10 N ATOM 454 CA LYS A 33 7.337 -19.434 -18.222 1.00 75.25 C ATOM 455 C LYS A 33 6.668 -18.531 -17.191 1.00 22.23 C ATOM 456 O LYS A 33 5.838 -18.982 -16.402 1.00 41.43 O ATOM 457 CB LYS A 33 6.711 -20.830 -18.175 1.00 62.24 C ATOM 458 CG LYS A 33 7.067 -21.697 -19.371 1.00 51.41 C ATOM 459 CD LYS A 33 7.085 -23.171 -19.005 1.00 71.44 C ATOM 460 CE LYS A 33 7.877 -23.987 -20.016 1.00 5.52 C ATOM 461 NZ LYS A 33 7.071 -25.103 -20.583 1.00 2.24 N ATOM 0 H LYS A 33 9.341 -19.450 -18.833 1.00 5.10 H new ATOM 0 HA LYS A 33 7.180 -19.005 -19.211 1.00 75.25 H new ATOM 0 HB2 LYS A 33 7.033 -21.333 -17.263 1.00 62.24 H new ATOM 0 HB3 LYS A 33 5.627 -20.731 -18.118 1.00 62.24 H new ATOM 0 HG2 LYS A 33 6.346 -21.529 -20.171 1.00 51.41 H new ATOM 0 HG3 LYS A 33 8.044 -21.405 -19.756 1.00 51.41 H new ATOM 0 HD2 LYS A 33 7.521 -23.296 -18.014 1.00 71.44 H new ATOM 0 HD3 LYS A 33 6.063 -23.547 -18.953 1.00 71.44 H new ATOM 0 HE2 LYS A 33 8.214 -23.337 -20.823 1.00 5.52 H new ATOM 0 HE3 LYS A 33 8.769 -24.390 -19.538 1.00 5.52 H new ATOM 0 HZ1 LYS A 33 7.647 -25.634 -21.267 1.00 2.24 H new ATOM 0 HZ2 LYS A 33 6.770 -25.738 -19.816 1.00 2.24 H new ATOM 0 HZ3 LYS A 33 6.232 -24.717 -21.062 1.00 2.24 H new ATOM 475 N GLY A 34 7.035 -17.253 -17.203 1.00 21.20 N ATOM 476 CA GLY A 34 6.460 -16.307 -16.265 1.00 30.34 C ATOM 477 C GLY A 34 6.181 -14.959 -16.898 1.00 44.31 C ATOM 478 O GLY A 34 6.975 -14.027 -16.766 1.00 41.24 O ATOM 0 H GLY A 34 7.720 -16.856 -17.846 1.00 21.20 H new ATOM 0 HA2 GLY A 34 5.532 -16.716 -15.864 1.00 30.34 H new ATOM 0 HA3 GLY A 34 7.140 -16.176 -15.423 1.00 30.34 H new ATOM 482 N VAL A 35 5.051 -14.854 -17.590 1.00 0.54 N ATOM 483 CA VAL A 35 4.670 -13.609 -18.247 1.00 32.12 C ATOM 484 C VAL A 35 3.916 -12.692 -17.291 1.00 54.50 C ATOM 485 O VAL A 35 2.839 -12.192 -17.614 1.00 41.44 O ATOM 486 CB VAL A 35 3.793 -13.874 -19.485 1.00 64.13 C ATOM 487 CG1 VAL A 35 3.690 -12.623 -20.344 1.00 52.10 C ATOM 488 CG2 VAL A 35 4.348 -15.039 -20.291 1.00 24.11 C ATOM 0 H VAL A 35 4.383 -15.616 -17.710 1.00 0.54 H new ATOM 0 HA VAL A 35 5.593 -13.122 -18.562 1.00 32.12 H new ATOM 0 HB VAL A 35 2.791 -14.139 -19.149 1.00 64.13 H new ATOM 0 HG11 VAL A 35 3.067 -12.829 -21.214 1.00 52.10 H new ATOM 0 HG12 VAL A 35 3.244 -11.817 -19.761 1.00 52.10 H new ATOM 0 HG13 VAL A 35 4.685 -12.325 -20.673 1.00 52.10 H new ATOM 0 HG21 VAL A 35 3.716 -15.213 -21.162 1.00 24.11 H new ATOM 0 HG22 VAL A 35 5.361 -14.805 -20.618 1.00 24.11 H new ATOM 0 HG23 VAL A 35 4.365 -15.935 -19.671 1.00 24.11 H new ATOM 498 N ASN A 36 4.489 -12.474 -16.112 1.00 22.21 N ATOM 499 CA ASN A 36 3.871 -11.616 -15.108 1.00 31.02 C ATOM 500 C ASN A 36 4.822 -11.373 -13.940 1.00 40.30 C ATOM 501 O ASN A 36 4.495 -11.662 -12.789 1.00 50.21 O ATOM 502 CB ASN A 36 2.572 -12.245 -14.600 1.00 12.44 C ATOM 503 CG ASN A 36 1.363 -11.802 -15.401 1.00 61.14 C ATOM 504 OD1 ASN A 36 1.236 -10.496 -15.607 1.00 10.33 O flip ATOM 505 ND2 ASN A 36 0.554 -12.625 -15.831 1.00 74.42 N flip ATOM 0 H ASN A 36 5.381 -12.880 -15.828 1.00 22.21 H new ATOM 0 HA ASN A 36 3.645 -10.657 -15.575 1.00 31.02 H new ATOM 0 HB2 ASN A 36 2.656 -13.331 -14.644 1.00 12.44 H new ATOM 0 HB3 ASN A 36 2.428 -11.979 -13.553 1.00 12.44 H new ATOM 0 HD21 ASN A 36 0.692 -13.619 -15.648 1.00 74.42 H new ATOM 0 HD22 ASN A 36 -0.254 -12.313 -16.370 1.00 74.42 H new ATOM 512 N SER A 37 6.000 -10.839 -14.245 1.00 45.20 N ATOM 513 CA SER A 37 7.001 -10.559 -13.222 1.00 31.24 C ATOM 514 C SER A 37 7.234 -9.058 -13.086 1.00 44.42 C ATOM 515 O SER A 37 8.124 -8.496 -13.725 1.00 43.54 O ATOM 516 CB SER A 37 8.317 -11.263 -13.559 1.00 33.11 C ATOM 517 OG SER A 37 8.374 -12.548 -12.965 1.00 62.52 O ATOM 0 H SER A 37 6.285 -10.591 -15.193 1.00 45.20 H new ATOM 0 HA SER A 37 6.628 -10.938 -12.271 1.00 31.24 H new ATOM 0 HB2 SER A 37 8.418 -11.354 -14.640 1.00 33.11 H new ATOM 0 HB3 SER A 37 9.155 -10.660 -13.210 1.00 33.11 H new ATOM 0 HG SER A 37 9.143 -12.595 -12.360 1.00 62.52 H new ATOM 523 N CYS A 38 6.429 -8.413 -12.249 1.00 35.10 N ATOM 524 CA CYS A 38 6.545 -6.977 -12.028 1.00 50.31 C ATOM 525 C CYS A 38 7.242 -6.685 -10.702 1.00 51.03 C ATOM 526 O CYS A 38 6.616 -6.705 -9.643 1.00 34.15 O ATOM 527 CB CYS A 38 5.162 -6.323 -12.044 1.00 74.34 C ATOM 528 SG CYS A 38 4.299 -6.448 -13.644 1.00 61.21 S ATOM 0 H CYS A 38 5.688 -8.863 -11.712 1.00 35.10 H new ATOM 0 HA CYS A 38 7.147 -6.559 -12.835 1.00 50.31 H new ATOM 0 HB2 CYS A 38 4.545 -6.784 -11.273 1.00 74.34 H new ATOM 0 HB3 CYS A 38 5.266 -5.270 -11.781 1.00 74.34 H new ATOM 533 N ARG A 39 8.541 -6.414 -10.770 1.00 41.13 N ATOM 534 CA ARG A 39 9.324 -6.119 -9.576 1.00 15.10 C ATOM 535 C ARG A 39 9.393 -4.615 -9.330 1.00 3.34 C ATOM 536 O ARG A 39 9.532 -3.827 -10.266 1.00 24.11 O ATOM 537 CB ARG A 39 10.736 -6.690 -9.712 1.00 21.33 C ATOM 538 CG ARG A 39 11.353 -7.110 -8.388 1.00 3.34 C ATOM 539 CD ARG A 39 10.621 -8.297 -7.783 1.00 32.13 C ATOM 540 NE ARG A 39 10.669 -9.470 -8.651 1.00 71.23 N ATOM 541 CZ ARG A 39 10.477 -10.712 -8.220 1.00 64.05 C ATOM 542 NH1 ARG A 39 10.226 -10.941 -6.939 1.00 73.20 N ATOM 543 NH2 ARG A 39 10.537 -11.728 -9.072 1.00 51.32 N ATOM 0 H ARG A 39 9.074 -6.393 -11.640 1.00 41.13 H new ATOM 0 HA ARG A 39 8.831 -6.587 -8.724 1.00 15.10 H new ATOM 0 HB2 ARG A 39 10.708 -7.551 -10.379 1.00 21.33 H new ATOM 0 HB3 ARG A 39 11.377 -5.944 -10.181 1.00 21.33 H new ATOM 0 HG2 ARG A 39 12.401 -7.367 -8.539 1.00 3.34 H new ATOM 0 HG3 ARG A 39 11.327 -6.272 -7.691 1.00 3.34 H new ATOM 0 HD2 ARG A 39 11.064 -8.542 -6.818 1.00 32.13 H new ATOM 0 HD3 ARG A 39 9.582 -8.026 -7.597 1.00 32.13 H new ATOM 0 HE ARG A 39 10.860 -9.328 -9.643 1.00 71.23 H new ATOM 0 HH11 ARG A 39 10.180 -10.163 -6.281 1.00 73.20 H new ATOM 0 HH12 ARG A 39 10.079 -11.896 -6.611 1.00 73.20 H new ATOM 0 HH21 ARG A 39 10.731 -11.556 -10.058 1.00 51.32 H new ATOM 0 HH22 ARG A 39 10.389 -12.681 -8.740 1.00 51.32 H new ATOM 557 N CYS A 40 9.295 -4.223 -8.064 1.00 2.53 N ATOM 558 CA CYS A 40 9.346 -2.814 -7.693 1.00 0.50 C ATOM 559 C CYS A 40 10.767 -2.271 -7.811 1.00 5.03 C ATOM 560 O CYS A 40 11.711 -2.852 -7.275 1.00 72.23 O ATOM 561 CB CYS A 40 8.832 -2.621 -6.265 1.00 32.51 C ATOM 562 SG CYS A 40 7.043 -2.294 -6.157 1.00 20.05 S ATOM 0 H CYS A 40 9.180 -4.862 -7.277 1.00 2.53 H new ATOM 0 HA CYS A 40 8.706 -2.261 -8.380 1.00 0.50 H new ATOM 0 HB2 CYS A 40 9.063 -3.513 -5.683 1.00 32.51 H new ATOM 0 HB3 CYS A 40 9.370 -1.792 -5.805 1.00 32.51 H new ATOM 567 N MET A 41 10.912 -1.153 -8.515 1.00 73.20 N ATOM 568 CA MET A 41 12.218 -0.531 -8.702 1.00 35.32 C ATOM 569 C MET A 41 12.073 0.957 -9.005 1.00 74.54 C ATOM 570 O MET A 41 11.127 1.375 -9.674 1.00 60.04 O ATOM 571 CB MET A 41 12.978 -1.223 -9.834 1.00 64.25 C ATOM 572 CG MET A 41 14.369 -0.656 -10.067 1.00 43.15 C ATOM 573 SD MET A 41 15.471 -1.829 -10.881 1.00 33.24 S ATOM 574 CE MET A 41 16.702 -2.078 -9.604 1.00 30.51 C ATOM 0 H MET A 41 10.141 -0.659 -8.965 1.00 73.20 H new ATOM 0 HA MET A 41 12.782 -0.641 -7.776 1.00 35.32 H new ATOM 0 HB2 MET A 41 13.061 -2.286 -9.608 1.00 64.25 H new ATOM 0 HB3 MET A 41 12.400 -1.137 -10.754 1.00 64.25 H new ATOM 0 HG2 MET A 41 14.292 0.246 -10.674 1.00 43.15 H new ATOM 0 HG3 MET A 41 14.801 -0.361 -9.111 1.00 43.15 H new ATOM 0 HE1 MET A 41 17.456 -2.782 -9.957 1.00 30.51 H new ATOM 0 HE2 MET A 41 17.177 -1.126 -9.366 1.00 30.51 H new ATOM 0 HE3 MET A 41 16.223 -2.478 -8.710 1.00 30.51 H new TER 584 MET A 41