USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 290 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 CYS N :NH3+ -142:sc= 0.63 (180deg=0.128) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0702 K(o=-0.07,f=-0.71) USER MOD Single : A 10 ASN : amide:sc= -0.988 K(o=-0.99,f=-13!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot -46:sc= 0.533 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN : amide:sc= -0.0626 X(o=-0.063,f=-0.53) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 ASN : amide:sc= -0.621 K(o=-0.62,f=-5.2!) USER MOD Single : A 37 SER OG : rot -120:sc= 0.119 USER MOD Single : A 41 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.171 -0.591 1.111 1.00 33.11 N ATOM 2 CA CYS A 1 1.791 -0.519 -0.206 1.00 42.21 C ATOM 3 C CYS A 1 3.017 -1.425 -0.281 1.00 33.14 C ATOM 4 O CYS A 1 3.635 -1.735 0.737 1.00 3.52 O ATOM 5 CB CYS A 1 2.190 0.923 -0.527 1.00 15.21 C ATOM 6 SG CYS A 1 2.995 1.797 0.854 1.00 32.20 S ATOM 0 H1 CYS A 1 0.136 -0.558 1.010 1.00 33.11 H new ATOM 0 H2 CYS A 1 1.446 -1.480 1.576 1.00 33.11 H new ATOM 0 H3 CYS A 1 1.488 0.214 1.688 1.00 33.11 H new ATOM 0 HA CYS A 1 1.063 -0.860 -0.941 1.00 42.21 H new ATOM 0 HB2 CYS A 1 2.864 0.920 -1.383 1.00 15.21 H new ATOM 0 HB3 CYS A 1 1.300 1.477 -0.824 1.00 15.21 H new ATOM 11 N ALA A 2 3.361 -1.847 -1.493 1.00 1.20 N ATOM 12 CA ALA A 2 4.513 -2.715 -1.701 1.00 61.21 C ATOM 13 C ALA A 2 5.819 -1.947 -1.525 1.00 54.00 C ATOM 14 O ALA A 2 5.852 -0.723 -1.651 1.00 55.04 O ATOM 15 CB ALA A 2 4.454 -3.349 -3.083 1.00 54.21 C ATOM 0 H ALA A 2 2.858 -1.602 -2.346 1.00 1.20 H new ATOM 0 HA ALA A 2 4.482 -3.504 -0.949 1.00 61.21 H new ATOM 0 HB1 ALA A 2 5.321 -3.995 -3.224 1.00 54.21 H new ATOM 0 HB2 ALA A 2 3.543 -3.940 -3.174 1.00 54.21 H new ATOM 0 HB3 ALA A 2 4.456 -2.567 -3.842 1.00 54.21 H new ATOM 21 N SER A 3 6.892 -2.673 -1.232 1.00 65.40 N ATOM 22 CA SER A 3 8.200 -2.059 -1.034 1.00 61.20 C ATOM 23 C SER A 3 9.100 -2.295 -2.244 1.00 13.25 C ATOM 24 O SER A 3 8.709 -2.960 -3.203 1.00 53.43 O ATOM 25 CB SER A 3 8.864 -2.618 0.226 1.00 11.21 C ATOM 26 OG SER A 3 7.895 -2.991 1.190 1.00 32.32 O ATOM 0 H SER A 3 6.882 -3.687 -1.126 1.00 65.40 H new ATOM 0 HA SER A 3 8.055 -0.985 -0.914 1.00 61.20 H new ATOM 0 HB2 SER A 3 9.475 -3.483 -0.034 1.00 11.21 H new ATOM 0 HB3 SER A 3 9.534 -1.870 0.650 1.00 11.21 H new ATOM 0 HG SER A 3 8.344 -3.347 1.985 1.00 32.32 H new ATOM 32 N LYS A 4 10.308 -1.745 -2.190 1.00 50.33 N ATOM 33 CA LYS A 4 11.266 -1.894 -3.279 1.00 60.32 C ATOM 34 C LYS A 4 11.644 -3.359 -3.474 1.00 71.20 C ATOM 35 O LYS A 4 11.866 -4.086 -2.507 1.00 24.20 O ATOM 36 CB LYS A 4 12.522 -1.066 -2.999 1.00 13.33 C ATOM 37 CG LYS A 4 13.515 -1.058 -4.148 1.00 33.01 C ATOM 38 CD LYS A 4 14.757 -0.252 -3.806 1.00 71.33 C ATOM 39 CE LYS A 4 15.819 -0.381 -4.887 1.00 42.42 C ATOM 40 NZ LYS A 4 15.687 0.681 -5.923 1.00 64.12 N ATOM 0 H LYS A 4 10.647 -1.192 -1.403 1.00 50.33 H new ATOM 0 HA LYS A 4 10.797 -1.532 -4.194 1.00 60.32 H new ATOM 0 HB2 LYS A 4 12.228 -0.040 -2.777 1.00 13.33 H new ATOM 0 HB3 LYS A 4 13.013 -1.457 -2.108 1.00 13.33 H new ATOM 0 HG2 LYS A 4 13.800 -2.082 -4.391 1.00 33.01 H new ATOM 0 HG3 LYS A 4 13.042 -0.640 -5.036 1.00 33.01 H new ATOM 0 HD2 LYS A 4 14.489 0.797 -3.681 1.00 71.33 H new ATOM 0 HD3 LYS A 4 15.162 -0.593 -2.853 1.00 71.33 H new ATOM 0 HE2 LYS A 4 16.808 -0.325 -4.433 1.00 42.42 H new ATOM 0 HE3 LYS A 4 15.740 -1.360 -5.359 1.00 42.42 H new ATOM 0 HZ1 LYS A 4 16.429 0.559 -6.642 1.00 64.12 H new ATOM 0 HZ2 LYS A 4 14.753 0.612 -6.374 1.00 64.12 H new ATOM 0 HZ3 LYS A 4 15.788 1.615 -5.477 1.00 64.12 H new ATOM 54 N ASN A 5 11.716 -3.785 -4.731 1.00 54.01 N ATOM 55 CA ASN A 5 12.068 -5.163 -5.052 1.00 73.32 C ATOM 56 C ASN A 5 10.922 -6.111 -4.712 1.00 34.02 C ATOM 57 O ASN A 5 11.078 -7.331 -4.757 1.00 40.34 O ATOM 58 CB ASN A 5 13.330 -5.579 -4.294 1.00 42.13 C ATOM 59 CG ASN A 5 14.135 -6.625 -5.041 1.00 71.02 C ATOM 60 OD1 ASN A 5 14.297 -6.546 -6.259 1.00 65.40 O ATOM 61 ND2 ASN A 5 14.643 -7.612 -4.312 1.00 71.14 N ATOM 0 H ASN A 5 11.535 -3.196 -5.544 1.00 54.01 H new ATOM 0 HA ASN A 5 12.259 -5.222 -6.123 1.00 73.32 H new ATOM 0 HB2 ASN A 5 13.952 -4.701 -4.121 1.00 42.13 H new ATOM 0 HB3 ASN A 5 13.051 -5.970 -3.316 1.00 42.13 H new ATOM 0 HD21 ASN A 5 15.193 -8.345 -4.759 1.00 71.14 H new ATOM 0 HD22 ASN A 5 14.483 -7.637 -3.305 1.00 71.14 H new ATOM 68 N GLU A 6 9.770 -5.540 -4.372 1.00 22.34 N ATOM 69 CA GLU A 6 8.598 -6.335 -4.023 1.00 41.15 C ATOM 70 C GLU A 6 7.635 -6.430 -5.204 1.00 25.43 C ATOM 71 O GLU A 6 7.645 -5.583 -6.097 1.00 3.25 O ATOM 72 CB GLU A 6 7.882 -5.727 -2.816 1.00 4.45 C ATOM 73 CG GLU A 6 8.790 -5.511 -1.616 1.00 15.22 C ATOM 74 CD GLU A 6 9.136 -6.805 -0.906 1.00 64.33 C ATOM 75 OE1 GLU A 6 8.230 -7.646 -0.727 1.00 43.52 O ATOM 76 OE2 GLU A 6 10.315 -6.978 -0.530 1.00 51.35 O ATOM 0 H GLU A 6 9.624 -4.531 -4.331 1.00 22.34 H new ATOM 0 HA GLU A 6 8.935 -7.340 -3.768 1.00 41.15 H new ATOM 0 HB2 GLU A 6 7.444 -4.772 -3.107 1.00 4.45 H new ATOM 0 HB3 GLU A 6 7.059 -6.380 -2.526 1.00 4.45 H new ATOM 0 HG2 GLU A 6 9.708 -5.024 -1.943 1.00 15.22 H new ATOM 0 HG3 GLU A 6 8.303 -4.835 -0.914 1.00 15.22 H new ATOM 83 N ARG A 7 6.806 -7.469 -5.200 1.00 52.34 N ATOM 84 CA ARG A 7 5.838 -7.677 -6.271 1.00 2.21 C ATOM 85 C ARG A 7 4.852 -6.515 -6.346 1.00 11.13 C ATOM 86 O ARG A 7 4.366 -6.032 -5.322 1.00 44.44 O ATOM 87 CB ARG A 7 5.082 -8.989 -6.055 1.00 54.24 C ATOM 88 CG ARG A 7 5.792 -10.203 -6.632 1.00 14.13 C ATOM 89 CD ARG A 7 6.101 -11.231 -5.554 1.00 52.25 C ATOM 90 NE ARG A 7 6.076 -12.595 -6.076 1.00 51.30 N ATOM 91 CZ ARG A 7 7.083 -13.144 -6.747 1.00 13.54 C ATOM 92 NH1 ARG A 7 8.188 -12.448 -6.975 1.00 63.43 N ATOM 93 NH2 ARG A 7 6.985 -14.391 -7.189 1.00 50.44 N ATOM 0 H ARG A 7 6.785 -8.179 -4.468 1.00 52.34 H new ATOM 0 HA ARG A 7 6.382 -7.730 -7.214 1.00 2.21 H new ATOM 0 HB2 ARG A 7 4.932 -9.140 -4.986 1.00 54.24 H new ATOM 0 HB3 ARG A 7 4.094 -8.908 -6.507 1.00 54.24 H new ATOM 0 HG2 ARG A 7 5.170 -10.658 -7.403 1.00 14.13 H new ATOM 0 HG3 ARG A 7 6.718 -9.890 -7.114 1.00 14.13 H new ATOM 0 HD2 ARG A 7 7.082 -11.024 -5.126 1.00 52.25 H new ATOM 0 HD3 ARG A 7 5.375 -11.139 -4.746 1.00 52.25 H new ATOM 0 HE ARG A 7 5.240 -13.157 -5.917 1.00 51.30 H new ATOM 0 HH11 ARG A 7 8.266 -11.489 -6.635 1.00 63.43 H new ATOM 0 HH12 ARG A 7 8.960 -12.871 -7.490 1.00 63.43 H new ATOM 0 HH21 ARG A 7 6.136 -14.929 -7.014 1.00 50.44 H new ATOM 0 HH22 ARG A 7 7.758 -14.812 -7.704 1.00 50.44 H new ATOM 107 N CYS A 8 4.560 -6.071 -7.564 1.00 4.54 N ATOM 108 CA CYS A 8 3.633 -4.965 -7.773 1.00 64.13 C ATOM 109 C CYS A 8 2.594 -5.320 -8.832 1.00 74.52 C ATOM 110 O CYS A 8 2.705 -6.342 -9.508 1.00 34.51 O ATOM 111 CB CYS A 8 4.395 -3.706 -8.193 1.00 33.03 C ATOM 112 SG CYS A 8 4.879 -3.680 -9.949 1.00 33.22 S ATOM 0 H CYS A 8 4.952 -6.460 -8.421 1.00 4.54 H new ATOM 0 HA CYS A 8 3.117 -4.773 -6.832 1.00 64.13 H new ATOM 0 HB2 CYS A 8 3.776 -2.833 -7.985 1.00 33.03 H new ATOM 0 HB3 CYS A 8 5.291 -3.615 -7.579 1.00 33.03 H new ATOM 117 N GLY A 9 1.583 -4.468 -8.971 1.00 14.13 N ATOM 118 CA GLY A 9 0.538 -4.709 -9.949 1.00 12.14 C ATOM 119 C GLY A 9 0.585 -3.726 -11.102 1.00 10.04 C ATOM 120 O GLY A 9 1.243 -2.690 -11.016 1.00 71.11 O ATOM 0 H GLY A 9 1.469 -3.615 -8.424 1.00 14.13 H new ATOM 0 HA2 GLY A 9 0.634 -5.723 -10.336 1.00 12.14 H new ATOM 0 HA3 GLY A 9 -0.434 -4.645 -9.460 1.00 12.14 H new ATOM 124 N ASN A 10 -0.114 -4.052 -12.184 1.00 62.11 N ATOM 125 CA ASN A 10 -0.147 -3.191 -13.361 1.00 0.24 C ATOM 126 C ASN A 10 -1.312 -3.561 -14.273 1.00 72.02 C ATOM 127 O ASN A 10 -1.303 -4.612 -14.913 1.00 42.13 O ATOM 128 CB ASN A 10 1.171 -3.293 -14.131 1.00 21.23 C ATOM 129 CG ASN A 10 1.296 -2.231 -15.206 1.00 63.42 C ATOM 130 OD1 ASN A 10 0.304 -1.822 -15.809 1.00 33.15 O ATOM 131 ND2 ASN A 10 2.521 -1.780 -15.452 1.00 72.33 N ATOM 0 H ASN A 10 -0.665 -4.906 -12.270 1.00 62.11 H new ATOM 0 HA ASN A 10 -0.284 -2.163 -13.025 1.00 0.24 H new ATOM 0 HB2 ASN A 10 2.004 -3.200 -13.434 1.00 21.23 H new ATOM 0 HB3 ASN A 10 1.246 -4.280 -14.588 1.00 21.23 H new ATOM 0 HD21 ASN A 10 2.668 -1.066 -16.165 1.00 72.33 H new ATOM 0 HD22 ASN A 10 3.315 -2.148 -14.927 1.00 72.33 H new ATOM 138 N ALA A 11 -2.314 -2.690 -14.328 1.00 11.45 N ATOM 139 CA ALA A 11 -3.485 -2.923 -15.163 1.00 73.23 C ATOM 140 C ALA A 11 -3.092 -3.079 -16.628 1.00 61.14 C ATOM 141 O ALA A 11 -3.702 -3.853 -17.367 1.00 32.53 O ATOM 142 CB ALA A 11 -4.484 -1.787 -15.001 1.00 75.31 C ATOM 0 H ALA A 11 -2.338 -1.816 -13.803 1.00 11.45 H new ATOM 0 HA ALA A 11 -3.953 -3.852 -14.838 1.00 73.23 H new ATOM 0 HB1 ALA A 11 -5.354 -1.975 -15.631 1.00 75.31 H new ATOM 0 HB2 ALA A 11 -4.797 -1.724 -13.959 1.00 75.31 H new ATOM 0 HB3 ALA A 11 -4.018 -0.847 -15.297 1.00 75.31 H new ATOM 148 N LEU A 12 -2.070 -2.339 -17.044 1.00 10.24 N ATOM 149 CA LEU A 12 -1.595 -2.394 -18.422 1.00 32.41 C ATOM 150 C LEU A 12 -1.123 -3.800 -18.779 1.00 31.11 C ATOM 151 O LEU A 12 -1.108 -4.183 -19.949 1.00 54.42 O ATOM 152 CB LEU A 12 -0.458 -1.393 -18.631 1.00 25.41 C ATOM 153 CG LEU A 12 -0.719 0.031 -18.141 1.00 4.31 C ATOM 154 CD1 LEU A 12 0.549 0.867 -18.230 1.00 20.15 C ATOM 155 CD2 LEU A 12 -1.840 0.674 -18.943 1.00 54.13 C ATOM 0 H LEU A 12 -1.554 -1.693 -16.446 1.00 10.24 H new ATOM 0 HA LEU A 12 -2.426 -2.132 -19.078 1.00 32.41 H new ATOM 0 HB2 LEU A 12 0.430 -1.772 -18.126 1.00 25.41 H new ATOM 0 HB3 LEU A 12 -0.227 -1.353 -19.696 1.00 25.41 H new ATOM 0 HG LEU A 12 -1.027 -0.016 -17.096 1.00 4.31 H new ATOM 0 HD11 LEU A 12 0.344 1.878 -17.877 1.00 20.15 H new ATOM 0 HD12 LEU A 12 1.326 0.417 -17.611 1.00 20.15 H new ATOM 0 HD13 LEU A 12 0.887 0.906 -19.265 1.00 20.15 H new ATOM 0 HD21 LEU A 12 -2.012 1.687 -18.580 1.00 54.13 H new ATOM 0 HD22 LEU A 12 -1.561 0.708 -19.996 1.00 54.13 H new ATOM 0 HD23 LEU A 12 -2.752 0.088 -18.828 1.00 54.13 H new ATOM 167 N TYR A 13 -0.740 -4.565 -17.763 1.00 62.52 N ATOM 168 CA TYR A 13 -0.267 -5.929 -17.970 1.00 20.23 C ATOM 169 C TYR A 13 -1.306 -6.943 -17.501 1.00 32.03 C ATOM 170 O TYR A 13 -0.993 -8.111 -17.275 1.00 60.22 O ATOM 171 CB TYR A 13 1.051 -6.152 -17.226 1.00 61.34 C ATOM 172 CG TYR A 13 2.275 -5.840 -18.057 1.00 62.54 C ATOM 173 CD1 TYR A 13 2.707 -4.531 -18.229 1.00 51.13 C ATOM 174 CD2 TYR A 13 2.999 -6.855 -18.671 1.00 44.33 C ATOM 175 CE1 TYR A 13 3.824 -4.241 -18.988 1.00 43.12 C ATOM 176 CE2 TYR A 13 4.119 -6.574 -19.431 1.00 32.23 C ATOM 177 CZ TYR A 13 4.527 -5.266 -19.586 1.00 41.14 C ATOM 178 OH TYR A 13 5.641 -4.982 -20.343 1.00 73.32 O ATOM 0 H TYR A 13 -0.748 -4.264 -16.788 1.00 62.52 H new ATOM 0 HA TYR A 13 -0.103 -6.072 -19.038 1.00 20.23 H new ATOM 0 HB2 TYR A 13 1.062 -5.531 -16.330 1.00 61.34 H new ATOM 0 HB3 TYR A 13 1.101 -7.190 -16.896 1.00 61.34 H new ATOM 0 HD1 TYR A 13 2.160 -3.726 -17.761 1.00 51.13 H new ATOM 0 HD2 TYR A 13 2.681 -7.880 -18.552 1.00 44.33 H new ATOM 0 HE1 TYR A 13 4.145 -3.217 -19.113 1.00 43.12 H new ATOM 0 HE2 TYR A 13 4.671 -7.374 -19.901 1.00 32.23 H new ATOM 0 HH TYR A 13 6.020 -5.815 -20.692 1.00 73.32 H new ATOM 188 N GLY A 14 -2.547 -6.486 -17.357 1.00 25.03 N ATOM 189 CA GLY A 14 -3.614 -7.365 -16.916 1.00 53.51 C ATOM 190 C GLY A 14 -3.325 -7.999 -15.570 1.00 61.13 C ATOM 191 O GLY A 14 -3.885 -9.043 -15.233 1.00 55.43 O ATOM 0 H GLY A 14 -2.832 -5.523 -17.538 1.00 25.03 H new ATOM 0 HA2 GLY A 14 -4.544 -6.800 -16.856 1.00 53.51 H new ATOM 0 HA3 GLY A 14 -3.765 -8.149 -17.658 1.00 53.51 H new ATOM 195 N THR A 15 -2.445 -7.369 -14.798 1.00 30.43 N ATOM 196 CA THR A 15 -2.080 -7.880 -13.482 1.00 64.15 C ATOM 197 C THR A 15 -2.643 -6.998 -12.374 1.00 73.22 C ATOM 198 O THR A 15 -2.411 -5.789 -12.349 1.00 65.51 O ATOM 199 CB THR A 15 -0.551 -7.973 -13.321 1.00 64.50 C ATOM 200 OG1 THR A 15 0.002 -6.667 -13.126 1.00 1.01 O ATOM 201 CG2 THR A 15 0.084 -8.621 -14.543 1.00 10.14 C ATOM 0 H THR A 15 -1.972 -6.504 -15.061 1.00 30.43 H new ATOM 0 HA THR A 15 -2.509 -8.879 -13.400 1.00 64.15 H new ATOM 0 HB THR A 15 -0.337 -8.591 -12.449 1.00 64.50 H new ATOM 0 HG1 THR A 15 -0.387 -6.046 -13.777 1.00 1.01 H new ATOM 0 HG21 THR A 15 1.164 -8.676 -14.406 1.00 10.14 H new ATOM 0 HG22 THR A 15 -0.317 -9.626 -14.671 1.00 10.14 H new ATOM 0 HG23 THR A 15 -0.140 -8.026 -15.428 1.00 10.14 H new ATOM 209 N LYS A 16 -3.386 -7.610 -11.458 1.00 2.03 N ATOM 210 CA LYS A 16 -3.982 -6.881 -10.344 1.00 61.33 C ATOM 211 C LYS A 16 -3.143 -7.039 -9.080 1.00 15.22 C ATOM 212 O LYS A 16 -3.602 -7.600 -8.086 1.00 24.15 O ATOM 213 CB LYS A 16 -5.407 -7.376 -10.089 1.00 33.32 C ATOM 214 CG LYS A 16 -5.507 -8.882 -9.918 1.00 23.33 C ATOM 215 CD LYS A 16 -6.514 -9.256 -8.844 1.00 34.23 C ATOM 216 CE LYS A 16 -5.825 -9.727 -7.572 1.00 51.50 C ATOM 217 NZ LYS A 16 -6.695 -10.632 -6.772 1.00 14.23 N ATOM 0 H LYS A 16 -3.590 -8.609 -11.465 1.00 2.03 H new ATOM 0 HA LYS A 16 -4.013 -5.824 -10.608 1.00 61.33 H new ATOM 0 HB2 LYS A 16 -5.796 -6.891 -9.194 1.00 33.32 H new ATOM 0 HB3 LYS A 16 -6.043 -7.070 -10.920 1.00 33.32 H new ATOM 0 HG2 LYS A 16 -5.797 -9.338 -10.865 1.00 23.33 H new ATOM 0 HG3 LYS A 16 -4.529 -9.285 -9.657 1.00 23.33 H new ATOM 0 HD2 LYS A 16 -7.145 -8.396 -8.620 1.00 34.23 H new ATOM 0 HD3 LYS A 16 -7.169 -10.043 -9.217 1.00 34.23 H new ATOM 0 HE2 LYS A 16 -4.902 -10.246 -7.830 1.00 51.50 H new ATOM 0 HE3 LYS A 16 -5.547 -8.863 -6.968 1.00 51.50 H new ATOM 0 HZ1 LYS A 16 -6.189 -10.931 -5.914 1.00 14.23 H new ATOM 0 HZ2 LYS A 16 -7.565 -10.129 -6.504 1.00 14.23 H new ATOM 0 HZ3 LYS A 16 -6.939 -11.469 -7.339 1.00 14.23 H new ATOM 231 N GLY A 17 -1.913 -6.538 -9.125 1.00 4.21 N ATOM 232 CA GLY A 17 -1.031 -6.632 -7.976 1.00 62.11 C ATOM 233 C GLY A 17 -1.125 -5.419 -7.072 1.00 20.21 C ATOM 234 O GLY A 17 -1.832 -4.454 -7.363 1.00 72.43 O ATOM 0 H GLY A 17 -1.511 -6.069 -9.936 1.00 4.21 H new ATOM 0 HA2 GLY A 17 -1.278 -7.527 -7.405 1.00 62.11 H new ATOM 0 HA3 GLY A 17 -0.003 -6.746 -8.319 1.00 62.11 H new ATOM 238 N PRO A 18 -0.400 -5.459 -5.944 1.00 62.22 N ATOM 239 CA PRO A 18 -0.389 -4.363 -4.971 1.00 21.22 C ATOM 240 C PRO A 18 0.324 -3.124 -5.501 1.00 52.12 C ATOM 241 O PRO A 18 1.027 -3.184 -6.509 1.00 13.20 O ATOM 242 CB PRO A 18 0.375 -4.952 -3.782 1.00 43.03 C ATOM 243 CG PRO A 18 1.240 -6.011 -4.375 1.00 13.22 C ATOM 244 CD PRO A 18 0.466 -6.577 -5.533 1.00 33.31 C ATOM 0 HA PRO A 18 -1.396 -4.027 -4.724 1.00 21.22 H new ATOM 0 HB2 PRO A 18 0.970 -4.191 -3.278 1.00 43.03 H new ATOM 0 HB3 PRO A 18 -0.307 -5.367 -3.040 1.00 43.03 H new ATOM 0 HG2 PRO A 18 2.192 -5.597 -4.707 1.00 13.22 H new ATOM 0 HG3 PRO A 18 1.467 -6.785 -3.642 1.00 13.22 H new ATOM 0 HD2 PRO A 18 1.126 -6.892 -6.341 1.00 33.31 H new ATOM 0 HD3 PRO A 18 -0.117 -7.450 -5.238 1.00 33.31 H new ATOM 252 N GLY A 19 0.138 -2.000 -4.815 1.00 33.32 N ATOM 253 CA GLY A 19 0.770 -0.763 -5.232 1.00 51.44 C ATOM 254 C GLY A 19 1.930 -0.373 -4.337 1.00 72.45 C ATOM 255 O GLY A 19 1.784 -0.296 -3.117 1.00 54.12 O ATOM 0 H GLY A 19 -0.440 -1.925 -3.978 1.00 33.32 H new ATOM 0 HA2 GLY A 19 1.126 -0.868 -6.257 1.00 51.44 H new ATOM 0 HA3 GLY A 19 0.030 0.037 -5.232 1.00 51.44 H new ATOM 259 N CYS A 20 3.087 -0.129 -4.944 1.00 32.23 N ATOM 260 CA CYS A 20 4.278 0.252 -4.194 1.00 72.24 C ATOM 261 C CYS A 20 4.136 1.661 -3.627 1.00 14.22 C ATOM 262 O CYS A 20 3.410 2.492 -4.173 1.00 54.32 O ATOM 263 CB CYS A 20 5.516 0.173 -5.090 1.00 10.23 C ATOM 264 SG CYS A 20 5.676 -1.396 -6.002 1.00 13.43 S ATOM 0 H CYS A 20 3.225 -0.188 -5.953 1.00 32.23 H new ATOM 0 HA CYS A 20 4.393 -0.445 -3.364 1.00 72.24 H new ATOM 0 HB2 CYS A 20 5.487 0.995 -5.805 1.00 10.23 H new ATOM 0 HB3 CYS A 20 6.405 0.316 -4.476 1.00 10.23 H new ATOM 269 N CYS A 21 4.834 1.923 -2.527 1.00 40.42 N ATOM 270 CA CYS A 21 4.787 3.231 -1.884 1.00 72.02 C ATOM 271 C CYS A 21 5.490 4.282 -2.738 1.00 2.44 C ATOM 272 O CYS A 21 5.043 5.425 -2.826 1.00 40.03 O ATOM 273 CB CYS A 21 5.434 3.165 -0.500 1.00 3.44 C ATOM 274 SG CYS A 21 4.921 1.728 0.494 1.00 32.50 S ATOM 0 H CYS A 21 5.439 1.246 -2.062 1.00 40.42 H new ATOM 0 HA CYS A 21 3.741 3.518 -1.775 1.00 72.02 H new ATOM 0 HB2 CYS A 21 6.517 3.143 -0.618 1.00 3.44 H new ATOM 0 HB3 CYS A 21 5.191 4.076 0.046 1.00 3.44 H new ATOM 279 N ASN A 22 6.594 3.887 -3.364 1.00 33.32 N ATOM 280 CA ASN A 22 7.360 4.795 -4.210 1.00 33.50 C ATOM 281 C ASN A 22 8.329 4.022 -5.099 1.00 24.22 C ATOM 282 O ASN A 22 9.321 3.471 -4.622 1.00 12.20 O ATOM 283 CB ASN A 22 8.129 5.800 -3.350 1.00 72.32 C ATOM 284 CG ASN A 22 8.961 6.755 -4.183 1.00 50.41 C ATOM 285 OD1 ASN A 22 10.048 6.409 -4.645 1.00 61.43 O ATOM 286 ND2 ASN A 22 8.453 7.967 -4.378 1.00 74.42 N ATOM 0 H ASN A 22 6.978 2.944 -3.301 1.00 33.32 H new ATOM 0 HA ASN A 22 6.661 5.334 -4.849 1.00 33.50 H new ATOM 0 HB2 ASN A 22 7.424 6.370 -2.744 1.00 72.32 H new ATOM 0 HB3 ASN A 22 8.780 5.262 -2.661 1.00 72.32 H new ATOM 0 HD21 ASN A 22 8.968 8.653 -4.930 1.00 74.42 H new ATOM 0 HD22 ASN A 22 7.548 8.211 -3.976 1.00 74.42 H new ATOM 293 N GLY A 23 8.036 3.986 -6.395 1.00 54.12 N ATOM 294 CA GLY A 23 8.891 3.279 -7.330 1.00 52.05 C ATOM 295 C GLY A 23 8.142 2.816 -8.564 1.00 62.34 C ATOM 296 O GLY A 23 6.929 2.610 -8.523 1.00 60.43 O ATOM 0 H GLY A 23 7.221 4.434 -6.814 1.00 54.12 H new ATOM 0 HA2 GLY A 23 9.712 3.930 -7.630 1.00 52.05 H new ATOM 0 HA3 GLY A 23 9.333 2.416 -6.832 1.00 52.05 H new ATOM 300 N LYS A 24 8.866 2.653 -9.667 1.00 34.41 N ATOM 301 CA LYS A 24 8.263 2.211 -10.919 1.00 45.23 C ATOM 302 C LYS A 24 8.113 0.694 -10.945 1.00 70.45 C ATOM 303 O LYS A 24 8.812 -0.022 -10.228 1.00 31.33 O ATOM 304 CB LYS A 24 9.112 2.671 -12.107 1.00 23.31 C ATOM 305 CG LYS A 24 8.761 4.063 -12.603 1.00 70.42 C ATOM 306 CD LYS A 24 9.730 4.533 -13.675 1.00 53.41 C ATOM 307 CE LYS A 24 10.515 5.754 -13.220 1.00 33.04 C ATOM 308 NZ LYS A 24 11.783 5.375 -12.538 1.00 63.10 N ATOM 0 H LYS A 24 9.871 2.820 -9.719 1.00 34.41 H new ATOM 0 HA LYS A 24 7.271 2.657 -10.994 1.00 45.23 H new ATOM 0 HB2 LYS A 24 10.164 2.651 -11.821 1.00 23.31 H new ATOM 0 HB3 LYS A 24 8.991 1.962 -12.926 1.00 23.31 H new ATOM 0 HG2 LYS A 24 7.747 4.063 -13.002 1.00 70.42 H new ATOM 0 HG3 LYS A 24 8.774 4.762 -11.767 1.00 70.42 H new ATOM 0 HD2 LYS A 24 10.420 3.726 -13.922 1.00 53.41 H new ATOM 0 HD3 LYS A 24 9.180 4.771 -14.585 1.00 53.41 H new ATOM 0 HE2 LYS A 24 10.740 6.383 -14.081 1.00 33.04 H new ATOM 0 HE3 LYS A 24 9.902 6.348 -12.543 1.00 33.04 H new ATOM 0 HZ1 LYS A 24 12.289 6.234 -12.243 1.00 63.10 H new ATOM 0 HZ2 LYS A 24 11.568 4.796 -11.701 1.00 63.10 H new ATOM 0 HZ3 LYS A 24 12.380 4.830 -13.192 1.00 63.10 H new ATOM 322 N CYS A 25 7.198 0.209 -11.778 1.00 72.40 N ATOM 323 CA CYS A 25 6.956 -1.224 -11.899 1.00 60.00 C ATOM 324 C CYS A 25 7.693 -1.800 -13.104 1.00 63.25 C ATOM 325 O CYS A 25 7.706 -1.202 -14.181 1.00 31.41 O ATOM 326 CB CYS A 25 5.457 -1.501 -12.025 1.00 15.55 C ATOM 327 SG CYS A 25 4.605 -1.723 -10.429 1.00 44.04 S ATOM 0 H CYS A 25 6.612 0.788 -12.379 1.00 72.40 H new ATOM 0 HA CYS A 25 7.334 -1.708 -10.998 1.00 60.00 H new ATOM 0 HB2 CYS A 25 4.990 -0.676 -12.562 1.00 15.55 H new ATOM 0 HB3 CYS A 25 5.313 -2.397 -12.629 1.00 15.55 H new ATOM 332 N ILE A 26 8.306 -2.964 -12.915 1.00 74.14 N ATOM 333 CA ILE A 26 9.043 -3.621 -13.987 1.00 25.41 C ATOM 334 C ILE A 26 8.366 -4.923 -14.403 1.00 52.53 C ATOM 335 O ILE A 26 8.683 -5.994 -13.885 1.00 54.24 O ATOM 336 CB ILE A 26 10.495 -3.923 -13.569 1.00 13.34 C ATOM 337 CG1 ILE A 26 11.218 -2.629 -13.188 1.00 33.12 C ATOM 338 CG2 ILE A 26 11.232 -4.637 -14.691 1.00 61.23 C ATOM 339 CD1 ILE A 26 11.278 -1.617 -14.311 1.00 35.34 C ATOM 0 H ILE A 26 8.307 -3.471 -12.030 1.00 74.14 H new ATOM 0 HA ILE A 26 9.051 -2.932 -14.832 1.00 25.41 H new ATOM 0 HB ILE A 26 10.478 -4.578 -12.698 1.00 13.34 H new ATOM 0 HG12 ILE A 26 10.715 -2.180 -12.332 1.00 33.12 H new ATOM 0 HG13 ILE A 26 12.233 -2.869 -12.872 1.00 33.12 H new ATOM 0 HG21 ILE A 26 12.256 -4.843 -14.380 1.00 61.23 H new ATOM 0 HG22 ILE A 26 10.726 -5.575 -14.919 1.00 61.23 H new ATOM 0 HG23 ILE A 26 11.243 -4.005 -15.579 1.00 61.23 H new ATOM 0 HD11 ILE A 26 11.804 -0.725 -13.970 1.00 35.34 H new ATOM 0 HD12 ILE A 26 11.807 -2.048 -15.161 1.00 35.34 H new ATOM 0 HD13 ILE A 26 10.266 -1.348 -14.613 1.00 35.34 H new ATOM 351 N CYS A 27 7.432 -4.822 -15.344 1.00 23.44 N ATOM 352 CA CYS A 27 6.710 -5.991 -15.832 1.00 53.40 C ATOM 353 C CYS A 27 7.498 -6.698 -16.931 1.00 2.25 C ATOM 354 O CYS A 27 7.837 -6.097 -17.950 1.00 63.23 O ATOM 355 CB CYS A 27 5.333 -5.581 -16.360 1.00 64.00 C ATOM 356 SG CYS A 27 4.150 -5.103 -15.060 1.00 4.22 S ATOM 0 H CYS A 27 7.158 -3.943 -15.783 1.00 23.44 H new ATOM 0 HA CYS A 27 6.582 -6.682 -14.999 1.00 53.40 H new ATOM 0 HB2 CYS A 27 5.454 -4.746 -17.051 1.00 64.00 H new ATOM 0 HB3 CYS A 27 4.914 -6.409 -16.931 1.00 64.00 H new ATOM 361 N ARG A 28 7.786 -7.977 -16.714 1.00 62.14 N ATOM 362 CA ARG A 28 8.535 -8.766 -17.685 1.00 23.11 C ATOM 363 C ARG A 28 7.996 -10.192 -17.758 1.00 44.24 C ATOM 364 O ARG A 28 7.661 -10.794 -16.738 1.00 61.40 O ATOM 365 CB ARG A 28 10.020 -8.789 -17.318 1.00 63.11 C ATOM 366 CG ARG A 28 10.577 -7.424 -16.947 1.00 21.41 C ATOM 367 CD ARG A 28 12.056 -7.316 -17.284 1.00 0.21 C ATOM 368 NE ARG A 28 12.378 -6.047 -17.932 1.00 31.20 N ATOM 369 CZ ARG A 28 13.530 -5.809 -18.550 1.00 14.14 C ATOM 370 NH1 ARG A 28 14.464 -6.748 -18.603 1.00 73.32 N ATOM 371 NH2 ARG A 28 13.748 -4.629 -19.116 1.00 24.01 N ATOM 0 H ARG A 28 7.512 -8.489 -15.875 1.00 62.14 H new ATOM 0 HA ARG A 28 8.417 -8.300 -18.663 1.00 23.11 H new ATOM 0 HB2 ARG A 28 10.168 -9.472 -16.482 1.00 63.11 H new ATOM 0 HB3 ARG A 28 10.587 -9.187 -18.159 1.00 63.11 H new ATOM 0 HG2 ARG A 28 10.024 -6.648 -17.477 1.00 21.41 H new ATOM 0 HG3 ARG A 28 10.432 -7.248 -15.881 1.00 21.41 H new ATOM 0 HD2 ARG A 28 12.644 -7.417 -16.372 1.00 0.21 H new ATOM 0 HD3 ARG A 28 12.340 -8.140 -17.939 1.00 0.21 H new ATOM 0 HE ARG A 28 11.681 -5.303 -17.909 1.00 31.20 H new ATOM 0 HH11 ARG A 28 14.299 -7.656 -18.169 1.00 73.32 H new ATOM 0 HH12 ARG A 28 15.347 -6.562 -19.078 1.00 73.32 H new ATOM 0 HH21 ARG A 28 13.031 -3.904 -19.077 1.00 24.01 H new ATOM 0 HH22 ARG A 28 14.632 -4.446 -19.590 1.00 24.01 H new ATOM 385 N THR A 29 7.915 -10.726 -18.973 1.00 21.50 N ATOM 386 CA THR A 29 7.416 -12.080 -19.180 1.00 53.24 C ATOM 387 C THR A 29 8.559 -13.086 -19.230 1.00 24.44 C ATOM 388 O THR A 29 9.575 -12.856 -19.886 1.00 50.21 O ATOM 389 CB THR A 29 6.599 -12.184 -20.482 1.00 50.12 C ATOM 390 OG1 THR A 29 6.258 -13.551 -20.739 1.00 3.21 O ATOM 391 CG2 THR A 29 7.382 -11.622 -21.659 1.00 2.41 C ATOM 0 H THR A 29 8.188 -10.242 -19.828 1.00 21.50 H new ATOM 0 HA THR A 29 6.769 -12.311 -18.334 1.00 53.24 H new ATOM 0 HB THR A 29 5.687 -11.599 -20.360 1.00 50.12 H new ATOM 0 HG1 THR A 29 5.737 -13.608 -21.567 1.00 3.21 H new ATOM 0 HG21 THR A 29 6.785 -11.706 -22.567 1.00 2.41 H new ATOM 0 HG22 THR A 29 7.615 -10.573 -21.474 1.00 2.41 H new ATOM 0 HG23 THR A 29 8.309 -12.183 -21.781 1.00 2.41 H new ATOM 399 N VAL A 30 8.388 -14.205 -18.532 1.00 10.45 N ATOM 400 CA VAL A 30 9.406 -15.248 -18.497 1.00 73.13 C ATOM 401 C VAL A 30 8.771 -16.634 -18.460 1.00 41.25 C ATOM 402 O VAL A 30 8.119 -17.020 -17.490 1.00 40.40 O ATOM 403 CB VAL A 30 10.333 -15.088 -17.278 1.00 42.31 C ATOM 404 CG1 VAL A 30 10.875 -16.439 -16.838 1.00 31.13 C ATOM 405 CG2 VAL A 30 11.469 -14.127 -17.596 1.00 12.31 C ATOM 0 H VAL A 30 7.554 -14.412 -17.983 1.00 10.45 H new ATOM 0 HA VAL A 30 9.996 -15.145 -19.408 1.00 73.13 H new ATOM 0 HB VAL A 30 9.753 -14.671 -16.455 1.00 42.31 H new ATOM 0 HG11 VAL A 30 11.528 -16.306 -15.975 1.00 31.13 H new ATOM 0 HG12 VAL A 30 10.046 -17.093 -16.568 1.00 31.13 H new ATOM 0 HG13 VAL A 30 11.440 -16.888 -17.655 1.00 31.13 H new ATOM 0 HG21 VAL A 30 12.115 -14.025 -16.724 1.00 12.31 H new ATOM 0 HG22 VAL A 30 12.049 -14.514 -18.434 1.00 12.31 H new ATOM 0 HG23 VAL A 30 11.058 -13.152 -17.859 1.00 12.31 H new ATOM 415 N PRO A 31 8.965 -17.402 -19.542 1.00 63.44 N ATOM 416 CA PRO A 31 8.421 -18.758 -19.658 1.00 73.51 C ATOM 417 C PRO A 31 8.690 -19.600 -18.415 1.00 44.41 C ATOM 418 O PRO A 31 7.824 -20.345 -17.958 1.00 55.14 O ATOM 419 CB PRO A 31 9.162 -19.337 -20.866 1.00 40.51 C ATOM 420 CG PRO A 31 9.536 -18.149 -21.685 1.00 21.33 C ATOM 421 CD PRO A 31 9.732 -17.007 -20.736 1.00 30.02 C ATOM 0 HA PRO A 31 7.337 -18.753 -19.768 1.00 73.51 H new ATOM 0 HB2 PRO A 31 10.044 -19.899 -20.558 1.00 40.51 H new ATOM 0 HB3 PRO A 31 8.528 -20.022 -21.429 1.00 40.51 H new ATOM 0 HG2 PRO A 31 10.448 -18.342 -22.250 1.00 21.33 H new ATOM 0 HG3 PRO A 31 8.755 -17.919 -22.409 1.00 21.33 H new ATOM 0 HD2 PRO A 31 10.786 -16.858 -20.502 1.00 30.02 H new ATOM 0 HD3 PRO A 31 9.363 -16.071 -21.156 1.00 30.02 H new ATOM 429 N ARG A 32 9.897 -19.475 -17.872 1.00 40.32 N ATOM 430 CA ARG A 32 10.281 -20.224 -16.682 1.00 74.30 C ATOM 431 C ARG A 32 9.524 -19.722 -15.456 1.00 1.02 C ATOM 432 O ARG A 32 10.048 -18.932 -14.670 1.00 20.54 O ATOM 433 CB ARG A 32 11.788 -20.112 -16.446 1.00 51.31 C ATOM 434 CG ARG A 32 12.599 -21.172 -17.173 1.00 40.21 C ATOM 435 CD ARG A 32 13.182 -20.635 -18.471 1.00 12.41 C ATOM 436 NE ARG A 32 14.590 -20.276 -18.331 1.00 45.32 N ATOM 437 CZ ARG A 32 15.361 -19.914 -19.351 1.00 24.13 C ATOM 438 NH1 ARG A 32 14.862 -19.863 -20.578 1.00 64.30 N ATOM 439 NH2 ARG A 32 16.634 -19.602 -19.143 1.00 43.15 N ATOM 0 H ARG A 32 10.626 -18.862 -18.238 1.00 40.32 H new ATOM 0 HA ARG A 32 10.023 -21.271 -16.844 1.00 74.30 H new ATOM 0 HB2 ARG A 32 12.125 -19.126 -16.766 1.00 51.31 H new ATOM 0 HB3 ARG A 32 11.986 -20.185 -15.377 1.00 51.31 H new ATOM 0 HG2 ARG A 32 13.405 -21.521 -16.528 1.00 40.21 H new ATOM 0 HG3 ARG A 32 11.966 -22.033 -17.386 1.00 40.21 H new ATOM 0 HD2 ARG A 32 13.075 -21.386 -19.254 1.00 12.41 H new ATOM 0 HD3 ARG A 32 12.615 -19.760 -18.789 1.00 12.41 H new ATOM 0 HE ARG A 32 15.005 -20.305 -17.400 1.00 45.32 H new ATOM 0 HH11 ARG A 32 13.884 -20.102 -20.741 1.00 64.30 H new ATOM 0 HH12 ARG A 32 15.456 -19.585 -21.359 1.00 64.30 H new ATOM 0 HH21 ARG A 32 17.021 -19.640 -18.200 1.00 43.15 H new ATOM 0 HH22 ARG A 32 17.226 -19.324 -19.926 1.00 43.15 H new ATOM 453 N LYS A 33 8.288 -20.185 -15.299 1.00 4.41 N ATOM 454 CA LYS A 33 7.459 -19.784 -14.169 1.00 13.12 C ATOM 455 C LYS A 33 7.471 -18.269 -13.995 1.00 4.43 C ATOM 456 O LYS A 33 7.745 -17.761 -12.908 1.00 33.22 O ATOM 457 CB LYS A 33 7.948 -20.459 -12.886 1.00 31.43 C ATOM 458 CG LYS A 33 6.962 -20.364 -11.734 1.00 40.11 C ATOM 459 CD LYS A 33 7.675 -20.271 -10.396 1.00 3.33 C ATOM 460 CE LYS A 33 6.788 -19.639 -9.334 1.00 50.01 C ATOM 461 NZ LYS A 33 5.834 -20.623 -8.751 1.00 41.13 N ATOM 0 H LYS A 33 7.839 -20.838 -15.941 1.00 4.41 H new ATOM 0 HA LYS A 33 6.436 -20.100 -14.372 1.00 13.12 H new ATOM 0 HB2 LYS A 33 8.152 -21.510 -13.093 1.00 31.43 H new ATOM 0 HB3 LYS A 33 8.892 -20.005 -12.584 1.00 31.43 H new ATOM 0 HG2 LYS A 33 6.326 -19.489 -11.870 1.00 40.11 H new ATOM 0 HG3 LYS A 33 6.309 -21.237 -11.740 1.00 40.11 H new ATOM 0 HD2 LYS A 33 7.977 -21.267 -10.073 1.00 3.33 H new ATOM 0 HD3 LYS A 33 8.586 -19.683 -10.508 1.00 3.33 H new ATOM 0 HE2 LYS A 33 7.410 -19.223 -8.542 1.00 50.01 H new ATOM 0 HE3 LYS A 33 6.232 -18.810 -9.771 1.00 50.01 H new ATOM 0 HZ1 LYS A 33 5.248 -20.154 -8.032 1.00 41.13 H new ATOM 0 HZ2 LYS A 33 5.223 -21.001 -9.503 1.00 41.13 H new ATOM 0 HZ3 LYS A 33 6.364 -21.402 -8.311 1.00 41.13 H new ATOM 475 N GLY A 34 7.172 -17.551 -15.073 1.00 42.23 N ATOM 476 CA GLY A 34 7.154 -16.101 -15.018 1.00 13.24 C ATOM 477 C GLY A 34 5.942 -15.509 -15.711 1.00 24.31 C ATOM 478 O GLY A 34 6.070 -14.836 -16.733 1.00 44.34 O ATOM 0 H GLY A 34 6.942 -17.948 -15.984 1.00 42.23 H new ATOM 0 HA2 GLY A 34 7.166 -15.780 -13.976 1.00 13.24 H new ATOM 0 HA3 GLY A 34 8.060 -15.712 -15.482 1.00 13.24 H new ATOM 482 N VAL A 35 4.762 -15.762 -15.155 1.00 32.52 N ATOM 483 CA VAL A 35 3.522 -15.251 -15.726 1.00 50.34 C ATOM 484 C VAL A 35 3.340 -13.771 -15.408 1.00 73.01 C ATOM 485 O VAL A 35 2.633 -13.411 -14.468 1.00 55.42 O ATOM 486 CB VAL A 35 2.300 -16.031 -15.206 1.00 41.11 C ATOM 487 CG1 VAL A 35 2.306 -16.080 -13.686 1.00 33.32 C ATOM 488 CG2 VAL A 35 1.012 -15.409 -15.723 1.00 13.53 C ATOM 0 H VAL A 35 4.639 -16.318 -14.309 1.00 32.52 H new ATOM 0 HA VAL A 35 3.594 -15.382 -16.806 1.00 50.34 H new ATOM 0 HB VAL A 35 2.357 -17.054 -15.579 1.00 41.11 H new ATOM 0 HG11 VAL A 35 1.435 -16.635 -13.336 1.00 33.32 H new ATOM 0 HG12 VAL A 35 3.214 -16.575 -13.341 1.00 33.32 H new ATOM 0 HG13 VAL A 35 2.273 -15.065 -13.289 1.00 33.32 H new ATOM 0 HG21 VAL A 35 0.159 -15.973 -15.346 1.00 13.53 H new ATOM 0 HG22 VAL A 35 0.944 -14.376 -15.381 1.00 13.53 H new ATOM 0 HG23 VAL A 35 1.009 -15.432 -16.813 1.00 13.53 H new ATOM 498 N ASN A 36 3.983 -12.918 -16.199 1.00 14.34 N ATOM 499 CA ASN A 36 3.892 -11.476 -16.001 1.00 54.41 C ATOM 500 C ASN A 36 4.522 -11.068 -14.673 1.00 50.40 C ATOM 501 O ASN A 36 3.839 -10.575 -13.775 1.00 72.31 O ATOM 502 CB ASN A 36 2.430 -11.025 -16.044 1.00 70.34 C ATOM 503 CG ASN A 36 1.719 -11.490 -17.300 1.00 74.33 C ATOM 504 OD1 ASN A 36 1.675 -12.685 -17.596 1.00 42.54 O ATOM 505 ND2 ASN A 36 1.157 -10.546 -18.046 1.00 13.00 N ATOM 0 H ASN A 36 4.572 -13.200 -16.982 1.00 14.34 H new ATOM 0 HA ASN A 36 4.440 -10.989 -16.808 1.00 54.41 H new ATOM 0 HB2 ASN A 36 1.907 -11.412 -15.169 1.00 70.34 H new ATOM 0 HB3 ASN A 36 2.386 -9.937 -15.986 1.00 70.34 H new ATOM 0 HD21 ASN A 36 0.664 -10.799 -18.902 1.00 13.00 H new ATOM 0 HD22 ASN A 36 1.218 -9.568 -17.762 1.00 13.00 H new ATOM 512 N SER A 37 5.830 -11.275 -14.556 1.00 74.44 N ATOM 513 CA SER A 37 6.552 -10.932 -13.337 1.00 64.32 C ATOM 514 C SER A 37 6.820 -9.432 -13.269 1.00 4.15 C ATOM 515 O SER A 37 7.731 -8.921 -13.922 1.00 20.44 O ATOM 516 CB SER A 37 7.873 -11.701 -13.268 1.00 60.54 C ATOM 517 OG SER A 37 8.513 -11.505 -12.020 1.00 4.33 O ATOM 0 H SER A 37 6.411 -11.679 -15.291 1.00 74.44 H new ATOM 0 HA SER A 37 5.932 -11.212 -12.486 1.00 64.32 H new ATOM 0 HB2 SER A 37 7.687 -12.764 -13.422 1.00 60.54 H new ATOM 0 HB3 SER A 37 8.531 -11.373 -14.073 1.00 60.54 H new ATOM 0 HG SER A 37 9.394 -11.100 -12.164 1.00 4.33 H new ATOM 523 N CYS A 38 6.020 -8.730 -12.473 1.00 24.23 N ATOM 524 CA CYS A 38 6.169 -7.288 -12.317 1.00 72.32 C ATOM 525 C CYS A 38 6.862 -6.952 -11.000 1.00 12.30 C ATOM 526 O CYS A 38 6.224 -6.890 -9.949 1.00 74.30 O ATOM 527 CB CYS A 38 4.801 -6.605 -12.376 1.00 44.51 C ATOM 528 SG CYS A 38 3.960 -6.763 -13.984 1.00 14.22 S ATOM 0 H CYS A 38 5.261 -9.137 -11.926 1.00 24.23 H new ATOM 0 HA CYS A 38 6.787 -6.920 -13.136 1.00 72.32 H new ATOM 0 HB2 CYS A 38 4.162 -7.028 -11.601 1.00 44.51 H new ATOM 0 HB3 CYS A 38 4.925 -5.547 -12.145 1.00 44.51 H new ATOM 533 N ARG A 39 8.171 -6.734 -11.065 1.00 63.44 N ATOM 534 CA ARG A 39 8.951 -6.405 -9.879 1.00 3.14 C ATOM 535 C ARG A 39 9.094 -4.894 -9.724 1.00 14.43 C ATOM 536 O ARG A 39 9.371 -4.183 -10.690 1.00 62.04 O ATOM 537 CB ARG A 39 10.335 -7.053 -9.955 1.00 51.04 C ATOM 538 CG ARG A 39 10.908 -7.428 -8.599 1.00 30.24 C ATOM 539 CD ARG A 39 10.127 -8.566 -7.959 1.00 51.52 C ATOM 540 NE ARG A 39 10.018 -9.721 -8.846 1.00 15.30 N ATOM 541 CZ ARG A 39 10.993 -10.605 -9.025 1.00 14.04 C ATOM 542 NH1 ARG A 39 12.143 -10.467 -8.381 1.00 23.03 N ATOM 543 NH2 ARG A 39 10.817 -11.630 -9.849 1.00 23.35 N ATOM 0 H ARG A 39 8.714 -6.779 -11.927 1.00 63.44 H new ATOM 0 HA ARG A 39 8.422 -6.794 -9.009 1.00 3.14 H new ATOM 0 HB2 ARG A 39 10.274 -7.948 -10.574 1.00 51.04 H new ATOM 0 HB3 ARG A 39 11.021 -6.367 -10.453 1.00 51.04 H new ATOM 0 HG2 ARG A 39 11.952 -7.720 -8.712 1.00 30.24 H new ATOM 0 HG3 ARG A 39 10.890 -6.558 -7.942 1.00 30.24 H new ATOM 0 HD2 ARG A 39 10.616 -8.865 -7.032 1.00 51.52 H new ATOM 0 HD3 ARG A 39 9.129 -8.217 -7.694 1.00 51.52 H new ATOM 0 HE ARG A 39 9.145 -9.856 -9.356 1.00 15.30 H new ATOM 0 HH11 ARG A 39 12.281 -9.681 -7.746 1.00 23.03 H new ATOM 0 HH12 ARG A 39 12.890 -11.147 -8.520 1.00 23.03 H new ATOM 0 HH21 ARG A 39 9.933 -11.739 -10.345 1.00 23.35 H new ATOM 0 HH22 ARG A 39 11.566 -12.309 -9.986 1.00 23.35 H new ATOM 557 N CYS A 40 8.901 -4.408 -8.502 1.00 31.53 N ATOM 558 CA CYS A 40 9.006 -2.982 -8.219 1.00 64.22 C ATOM 559 C CYS A 40 10.467 -2.544 -8.169 1.00 63.14 C ATOM 560 O CYS A 40 11.287 -3.158 -7.487 1.00 31.11 O ATOM 561 CB CYS A 40 8.318 -2.651 -6.894 1.00 32.23 C ATOM 562 SG CYS A 40 7.599 -0.979 -6.827 1.00 11.34 S ATOM 0 H CYS A 40 8.671 -4.982 -7.691 1.00 31.53 H new ATOM 0 HA CYS A 40 8.509 -2.440 -9.024 1.00 64.22 H new ATOM 0 HB2 CYS A 40 7.529 -3.382 -6.714 1.00 32.23 H new ATOM 0 HB3 CYS A 40 9.041 -2.757 -6.085 1.00 32.23 H new ATOM 567 N MET A 41 10.785 -1.478 -8.897 1.00 71.41 N ATOM 568 CA MET A 41 12.146 -0.957 -8.935 1.00 24.24 C ATOM 569 C MET A 41 12.145 0.553 -9.151 1.00 33.22 C ATOM 570 O MET A 41 11.090 1.163 -9.332 1.00 4.32 O ATOM 571 CB MET A 41 12.947 -1.642 -10.044 1.00 21.02 C ATOM 572 CG MET A 41 14.411 -1.856 -9.693 1.00 54.14 C ATOM 573 SD MET A 41 15.529 -1.106 -10.893 1.00 32.21 S ATOM 574 CE MET A 41 17.071 -1.138 -9.983 1.00 45.44 C ATOM 0 H MET A 41 10.118 -0.959 -9.468 1.00 71.41 H new ATOM 0 HA MET A 41 12.616 -1.168 -7.974 1.00 24.24 H new ATOM 0 HB2 MET A 41 12.491 -2.606 -10.268 1.00 21.02 H new ATOM 0 HB3 MET A 41 12.883 -1.041 -10.951 1.00 21.02 H new ATOM 0 HG2 MET A 41 14.609 -1.437 -8.706 1.00 54.14 H new ATOM 0 HG3 MET A 41 14.614 -2.925 -9.632 1.00 54.14 H new ATOM 0 HE1 MET A 41 17.863 -0.706 -10.594 1.00 45.44 H new ATOM 0 HE2 MET A 41 16.964 -0.559 -9.065 1.00 45.44 H new ATOM 0 HE3 MET A 41 17.326 -2.168 -9.735 1.00 45.44 H new