USER MOD reduce.3.24.130724 H: found=0, std=0, add=419, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 22 GLN : amide:sc= 0.0113 X(o=0.019,f=0.51) USER MOD Set 1.2: A 26 TYR OH : rot 5:sc= 0.00742 USER MOD Set 2.1: A 9 ASN : amide:sc= -0.758 K(o=-13,f=-16!) USER MOD Set 2.2: A 13 GLN : amide:sc= -10.7! C(o=-13!,f=-19!) USER MOD Set 2.3: A 43 THR OG1 : rot -105:sc= -1.36 USER MOD Single : A 1 THR N :NH3+ 141:sc= 0.964 (180deg=0.247) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.23 USER MOD Single : A 5 THR OG1 : rot 180:sc= -0.472 USER MOD Single : A 6 MET CE :methyl 175:sc= 0 (180deg=-0.0374) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= -1.2! (180deg=-2.6!) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0.146 USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 169:sc= 1.14 USER MOD Single : A 31 THR OG1 : rot -179:sc= 0.556 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 162:sc= 0.907 USER MOD Single : A 47 TYR OH : rot 15:sc= 0.661 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 174:sc= 1.41 (180deg=1.13) USER MOD Single : A 53 TYR OH : rot 151:sc= 1.03 USER MOD Single : A 59 THR OG1 : rot -77:sc= 0.715 USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 5.203 7.773 11.060 1.00 0.00 N ATOM 2 CA THR A 1 5.326 6.941 9.881 1.00 0.00 C ATOM 3 C THR A 1 6.819 6.753 9.689 1.00 0.00 C ATOM 4 O THR A 1 7.557 7.600 10.172 1.00 0.00 O ATOM 5 CB THR A 1 4.673 7.744 8.743 1.00 0.00 C ATOM 6 OG1 THR A 1 3.600 8.432 9.379 1.00 0.00 O ATOM 7 CG2 THR A 1 4.208 6.845 7.586 1.00 0.00 C ATOM 0 H1 THR A 1 4.433 8.458 10.923 1.00 0.00 H new ATOM 0 H2 THR A 1 4.993 7.176 11.885 1.00 0.00 H new ATOM 0 H3 THR A 1 6.095 8.283 11.220 1.00 0.00 H new ATOM 0 HA THR A 1 4.848 5.963 9.934 1.00 0.00 H new ATOM 0 HB THR A 1 5.370 8.432 8.265 1.00 0.00 H new ATOM 0 HG1 THR A 1 3.124 8.977 8.718 1.00 0.00 H new ATOM 0 HG21 THR A 1 3.754 7.459 6.808 1.00 0.00 H new ATOM 0 HG22 THR A 1 5.064 6.311 7.174 1.00 0.00 H new ATOM 0 HG23 THR A 1 3.476 6.127 7.955 1.00 0.00 H new ATOM 17 N ALA A 2 7.210 5.654 9.016 1.00 0.00 N ATOM 18 CA ALA A 2 8.636 5.389 8.809 1.00 0.00 C ATOM 19 C ALA A 2 8.872 4.470 7.594 1.00 0.00 C ATOM 20 O ALA A 2 9.948 3.914 7.419 1.00 0.00 O ATOM 21 CB ALA A 2 9.225 4.745 10.072 1.00 0.00 C ATOM 0 H ALA A 2 6.578 4.959 8.620 1.00 0.00 H new ATOM 0 HA ALA A 2 9.133 6.338 8.609 1.00 0.00 H new ATOM 0 HB1 ALA A 2 10.286 4.547 9.919 1.00 0.00 H new ATOM 0 HB2 ALA A 2 9.100 5.422 10.917 1.00 0.00 H new ATOM 0 HB3 ALA A 2 8.708 3.808 10.278 1.00 0.00 H new ATOM 27 N LEU A 3 7.806 4.323 6.783 1.00 0.00 N ATOM 28 CA LEU A 3 7.839 3.512 5.584 1.00 0.00 C ATOM 29 C LEU A 3 7.408 4.511 4.510 1.00 0.00 C ATOM 30 O LEU A 3 6.277 4.977 4.501 1.00 0.00 O ATOM 31 CB LEU A 3 6.964 2.232 5.681 1.00 0.00 C ATOM 32 CG LEU A 3 5.901 2.149 6.805 1.00 0.00 C ATOM 33 CD1 LEU A 3 6.473 2.040 8.230 1.00 0.00 C ATOM 34 CD2 LEU A 3 4.807 3.214 6.694 1.00 0.00 C ATOM 0 H LEU A 3 6.905 4.770 6.954 1.00 0.00 H new ATOM 0 HA LEU A 3 8.815 3.074 5.373 1.00 0.00 H new ATOM 0 HB2 LEU A 3 6.450 2.109 4.728 1.00 0.00 H new ATOM 0 HB3 LEU A 3 7.634 1.380 5.794 1.00 0.00 H new ATOM 0 HG LEU A 3 5.416 1.190 6.624 1.00 0.00 H new ATOM 0 HD11 LEU A 3 5.654 1.987 8.948 1.00 0.00 H new ATOM 0 HD12 LEU A 3 7.083 1.140 8.309 1.00 0.00 H new ATOM 0 HD13 LEU A 3 7.087 2.915 8.444 1.00 0.00 H new ATOM 0 HD21 LEU A 3 4.099 3.095 7.514 1.00 0.00 H new ATOM 0 HD22 LEU A 3 5.258 4.205 6.745 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.285 3.102 5.744 1.00 0.00 H new ATOM 46 N PHE A 4 8.410 4.877 3.686 1.00 0.00 N ATOM 47 CA PHE A 4 8.207 5.926 2.694 1.00 0.00 C ATOM 48 C PHE A 4 7.562 5.325 1.432 1.00 0.00 C ATOM 49 O PHE A 4 6.344 5.195 1.409 1.00 0.00 O ATOM 50 CB PHE A 4 9.473 6.833 2.603 1.00 0.00 C ATOM 51 CG PHE A 4 9.708 7.470 3.951 1.00 0.00 C ATOM 52 CD1 PHE A 4 9.053 8.649 4.297 1.00 0.00 C ATOM 53 CD2 PHE A 4 10.564 6.880 4.880 1.00 0.00 C ATOM 54 CE1 PHE A 4 9.241 9.222 5.548 1.00 0.00 C ATOM 55 CE2 PHE A 4 10.751 7.449 6.132 1.00 0.00 C ATOM 56 CZ PHE A 4 10.088 8.621 6.469 1.00 0.00 C ATOM 0 H PHE A 4 9.344 4.467 3.693 1.00 0.00 H new ATOM 0 HA PHE A 4 7.459 6.669 2.972 1.00 0.00 H new ATOM 0 HB2 PHE A 4 10.340 6.243 2.307 1.00 0.00 H new ATOM 0 HB3 PHE A 4 9.335 7.600 1.841 1.00 0.00 H new ATOM 0 HD1 PHE A 4 8.392 9.122 3.586 1.00 0.00 H new ATOM 0 HD2 PHE A 4 11.087 5.971 4.623 1.00 0.00 H new ATOM 0 HE1 PHE A 4 8.727 10.137 5.805 1.00 0.00 H new ATOM 0 HE2 PHE A 4 11.413 6.980 6.845 1.00 0.00 H new ATOM 0 HZ PHE A 4 10.231 9.063 7.444 1.00 0.00 H new ATOM 66 N THR A 5 8.367 5.005 0.392 1.00 0.00 N ATOM 67 CA THR A 5 7.784 4.501 -0.854 1.00 0.00 C ATOM 68 C THR A 5 8.589 3.357 -1.458 1.00 0.00 C ATOM 69 O THR A 5 8.094 2.300 -1.808 1.00 0.00 O ATOM 70 CB THR A 5 7.649 5.658 -1.848 1.00 0.00 C ATOM 71 OG1 THR A 5 8.953 6.079 -2.241 1.00 0.00 O ATOM 72 CG2 THR A 5 6.875 6.804 -1.182 1.00 0.00 C ATOM 0 H THR A 5 9.384 5.086 0.395 1.00 0.00 H new ATOM 0 HA THR A 5 6.800 4.092 -0.625 1.00 0.00 H new ATOM 0 HB THR A 5 7.101 5.343 -2.736 1.00 0.00 H new ATOM 0 HG1 THR A 5 8.879 6.819 -2.879 1.00 0.00 H new ATOM 0 HG21 THR A 5 6.775 7.632 -1.884 1.00 0.00 H new ATOM 0 HG22 THR A 5 5.885 6.453 -0.891 1.00 0.00 H new ATOM 0 HG23 THR A 5 7.415 7.142 -0.297 1.00 0.00 H new ATOM 80 N MET A 6 9.882 3.667 -1.580 1.00 0.00 N ATOM 81 CA MET A 6 10.844 2.726 -2.153 1.00 0.00 C ATOM 82 C MET A 6 10.442 2.363 -3.603 1.00 0.00 C ATOM 83 O MET A 6 10.684 1.267 -4.091 1.00 0.00 O ATOM 84 CB MET A 6 10.967 1.463 -1.267 1.00 0.00 C ATOM 85 CG MET A 6 10.915 1.746 0.245 1.00 0.00 C ATOM 86 SD MET A 6 11.255 0.266 1.214 1.00 0.00 S ATOM 87 CE MET A 6 10.901 0.941 2.847 1.00 0.00 C ATOM 0 H MET A 6 10.284 4.559 -1.291 1.00 0.00 H new ATOM 0 HA MET A 6 11.824 3.202 -2.185 1.00 0.00 H new ATOM 0 HB2 MET A 6 10.163 0.773 -1.524 1.00 0.00 H new ATOM 0 HB3 MET A 6 11.906 0.960 -1.499 1.00 0.00 H new ATOM 0 HG2 MET A 6 11.641 2.519 0.495 1.00 0.00 H new ATOM 0 HG3 MET A 6 9.931 2.135 0.508 1.00 0.00 H new ATOM 0 HE1 MET A 6 10.968 0.147 3.591 1.00 0.00 H new ATOM 0 HE2 MET A 6 11.624 1.722 3.083 1.00 0.00 H new ATOM 0 HE3 MET A 6 9.896 1.363 2.856 1.00 0.00 H new ATOM 97 N GLY A 7 9.784 3.356 -4.236 1.00 0.00 N ATOM 98 CA GLY A 7 9.249 3.207 -5.580 1.00 0.00 C ATOM 99 C GLY A 7 7.813 3.731 -5.558 1.00 0.00 C ATOM 100 O GLY A 7 7.528 4.769 -4.966 1.00 0.00 O ATOM 0 H GLY A 7 9.616 4.273 -3.822 1.00 0.00 H new ATOM 0 HA2 GLY A 7 9.851 3.765 -6.297 1.00 0.00 H new ATOM 0 HA3 GLY A 7 9.272 2.162 -5.889 1.00 0.00 H new ATOM 104 N GLY A 8 6.926 2.940 -6.194 1.00 0.00 N ATOM 105 CA GLY A 8 5.507 3.308 -6.229 1.00 0.00 C ATOM 106 C GLY A 8 5.131 3.793 -7.632 1.00 0.00 C ATOM 107 O GLY A 8 6.007 3.960 -8.471 1.00 0.00 O ATOM 0 H GLY A 8 7.161 2.071 -6.674 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.893 2.451 -5.954 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.307 4.091 -5.498 1.00 0.00 H new ATOM 111 N ASN A 9 3.808 4.026 -7.842 1.00 0.00 N ATOM 112 CA ASN A 9 3.352 4.487 -9.182 1.00 0.00 C ATOM 113 C ASN A 9 2.944 5.990 -9.215 1.00 0.00 C ATOM 114 O ASN A 9 3.101 6.667 -10.221 1.00 0.00 O ATOM 115 CB ASN A 9 2.377 3.486 -9.848 1.00 0.00 C ATOM 116 CG ASN A 9 0.891 3.564 -9.425 1.00 0.00 C ATOM 117 OD1 ASN A 9 0.323 4.643 -9.338 1.00 0.00 O ATOM 118 ND2 ASN A 9 0.245 2.389 -9.263 1.00 0.00 N ATOM 0 H ASN A 9 3.073 3.911 -7.144 1.00 0.00 H new ATOM 0 HA ASN A 9 4.217 4.474 -9.845 1.00 0.00 H new ATOM 0 HB2 ASN A 9 2.430 3.629 -10.927 1.00 0.00 H new ATOM 0 HB3 ASN A 9 2.735 2.477 -9.643 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -0.755 2.380 -9.060 1.00 0.00 H new ATOM 0 HD22 ASN A 9 0.757 1.510 -9.344 1.00 0.00 H new ATOM 125 N ALA A 10 2.551 6.489 -8.030 1.00 0.00 N ATOM 126 CA ALA A 10 2.279 7.898 -7.684 1.00 0.00 C ATOM 127 C ALA A 10 3.616 8.673 -7.555 1.00 0.00 C ATOM 128 O ALA A 10 3.832 9.378 -6.580 1.00 0.00 O ATOM 129 CB ALA A 10 1.520 8.031 -6.319 1.00 0.00 C ATOM 0 H ALA A 10 2.404 5.874 -7.229 1.00 0.00 H new ATOM 0 HA ALA A 10 1.657 8.307 -8.480 1.00 0.00 H new ATOM 0 HB1 ALA A 10 1.341 9.084 -6.104 1.00 0.00 H new ATOM 0 HB2 ALA A 10 0.567 7.506 -6.380 1.00 0.00 H new ATOM 0 HB3 ALA A 10 2.124 7.596 -5.523 1.00 0.00 H new ATOM 135 N GLU A 11 4.500 8.472 -8.559 1.00 0.00 N ATOM 136 CA GLU A 11 5.828 9.085 -8.660 1.00 0.00 C ATOM 137 C GLU A 11 6.549 9.254 -7.297 1.00 0.00 C ATOM 138 O GLU A 11 7.068 10.319 -6.984 1.00 0.00 O ATOM 139 CB GLU A 11 5.703 10.427 -9.401 1.00 0.00 C ATOM 140 CG GLU A 11 5.062 10.274 -10.791 1.00 0.00 C ATOM 141 CD GLU A 11 5.047 11.621 -11.528 1.00 0.00 C ATOM 142 OE1 GLU A 11 6.024 11.930 -12.209 1.00 0.00 O ATOM 143 OE2 GLU A 11 4.059 12.345 -11.413 1.00 0.00 O ATOM 0 H GLU A 11 4.293 7.855 -9.345 1.00 0.00 H new ATOM 0 HA GLU A 11 6.462 8.401 -9.225 1.00 0.00 H new ATOM 0 HB2 GLU A 11 5.106 11.115 -8.802 1.00 0.00 H new ATOM 0 HB3 GLU A 11 6.692 10.873 -9.507 1.00 0.00 H new ATOM 0 HG2 GLU A 11 5.617 9.540 -11.375 1.00 0.00 H new ATOM 0 HG3 GLU A 11 4.044 9.897 -10.689 1.00 0.00 H new ATOM 150 N GLY A 12 6.540 8.149 -6.514 1.00 0.00 N ATOM 151 CA GLY A 12 7.098 8.168 -5.160 1.00 0.00 C ATOM 152 C GLY A 12 5.869 8.053 -4.199 1.00 0.00 C ATOM 153 O GLY A 12 5.524 9.067 -3.615 1.00 0.00 O ATOM 0 H GLY A 12 6.155 7.249 -6.801 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.792 7.341 -5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 12 7.654 9.088 -4.978 1.00 0.00 H new ATOM 157 N GLN A 13 5.149 6.889 -4.071 1.00 0.00 N ATOM 158 CA GLN A 13 3.886 6.902 -3.302 1.00 0.00 C ATOM 159 C GLN A 13 3.998 6.696 -1.753 1.00 0.00 C ATOM 160 O GLN A 13 4.230 5.574 -1.324 1.00 0.00 O ATOM 161 CB GLN A 13 2.971 5.755 -3.751 1.00 0.00 C ATOM 162 CG GLN A 13 2.837 5.319 -5.202 1.00 0.00 C ATOM 163 CD GLN A 13 1.379 5.033 -5.644 1.00 0.00 C ATOM 164 OE1 GLN A 13 1.185 4.444 -6.693 1.00 0.00 O ATOM 165 NE2 GLN A 13 0.373 5.465 -4.876 1.00 0.00 N ATOM 0 H GLN A 13 5.412 5.988 -4.470 1.00 0.00 H new ATOM 0 HA GLN A 13 3.513 7.907 -3.501 1.00 0.00 H new ATOM 0 HB2 GLN A 13 3.283 4.873 -3.191 1.00 0.00 H new ATOM 0 HB3 GLN A 13 1.967 6.009 -3.411 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.254 6.095 -5.844 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.435 4.421 -5.357 1.00 0.00 H new ATOM 0 HE21 GLN A 13 0.571 5.955 -4.004 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -0.593 5.305 -5.163 1.00 0.00 H new ATOM 174 N PRO A 14 3.791 7.747 -0.914 1.00 0.00 N ATOM 175 CA PRO A 14 3.996 7.653 0.547 1.00 0.00 C ATOM 176 C PRO A 14 2.936 6.786 1.248 1.00 0.00 C ATOM 177 O PRO A 14 1.749 7.058 1.133 1.00 0.00 O ATOM 178 CB PRO A 14 3.911 9.108 1.012 1.00 0.00 C ATOM 179 CG PRO A 14 3.076 9.835 -0.059 1.00 0.00 C ATOM 180 CD PRO A 14 3.270 9.029 -1.347 1.00 0.00 C ATOM 0 HA PRO A 14 4.942 7.170 0.792 1.00 0.00 H new ATOM 0 HB2 PRO A 14 3.440 9.180 1.992 1.00 0.00 H new ATOM 0 HB3 PRO A 14 4.903 9.550 1.102 1.00 0.00 H new ATOM 0 HG2 PRO A 14 2.024 9.875 0.224 1.00 0.00 H new ATOM 0 HG3 PRO A 14 3.411 10.864 -0.186 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.329 8.911 -1.884 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.963 9.528 -2.024 1.00 0.00 H new ATOM 188 N CYS A 15 3.388 5.734 1.969 1.00 0.00 N ATOM 189 CA CYS A 15 2.385 4.837 2.556 1.00 0.00 C ATOM 190 C CYS A 15 1.305 5.579 3.380 1.00 0.00 C ATOM 191 O CYS A 15 1.587 6.482 4.159 1.00 0.00 O ATOM 192 CB CYS A 15 3.039 3.834 3.510 1.00 0.00 C ATOM 193 SG CYS A 15 4.091 2.598 2.707 1.00 0.00 S ATOM 0 H CYS A 15 4.365 5.501 2.146 1.00 0.00 H new ATOM 0 HA CYS A 15 1.919 4.345 1.702 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.637 4.383 4.237 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.256 3.318 4.066 1.00 0.00 H new ATOM 198 N LYS A 16 0.060 5.119 3.144 1.00 0.00 N ATOM 199 CA LYS A 16 -1.122 5.662 3.784 1.00 0.00 C ATOM 200 C LYS A 16 -1.712 4.553 4.641 1.00 0.00 C ATOM 201 O LYS A 16 -2.155 3.523 4.155 1.00 0.00 O ATOM 202 CB LYS A 16 -2.118 6.086 2.694 1.00 0.00 C ATOM 203 CG LYS A 16 -3.479 6.622 3.202 1.00 0.00 C ATOM 204 CD LYS A 16 -3.378 7.819 4.158 1.00 0.00 C ATOM 205 CE LYS A 16 -3.817 7.532 5.603 1.00 0.00 C ATOM 206 NZ LYS A 16 -5.140 6.903 5.686 1.00 0.00 N ATOM 0 H LYS A 16 -0.139 4.355 2.498 1.00 0.00 H new ATOM 0 HA LYS A 16 -0.890 6.531 4.400 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.651 6.856 2.080 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.304 5.230 2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.085 6.910 2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.007 5.814 3.708 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.346 8.170 4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -3.987 8.633 3.764 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.082 6.883 6.078 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.829 8.466 6.166 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.579 7.138 6.599 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -5.740 7.253 4.912 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -5.039 5.871 5.606 1.00 0.00 H new ATOM 220 N PHE A 17 -1.657 4.833 5.948 1.00 0.00 N ATOM 221 CA PHE A 17 -2.169 3.920 6.964 1.00 0.00 C ATOM 222 C PHE A 17 -3.192 4.757 7.748 1.00 0.00 C ATOM 223 O PHE A 17 -2.853 5.840 8.209 1.00 0.00 O ATOM 224 CB PHE A 17 -1.070 3.448 7.951 1.00 0.00 C ATOM 225 CG PHE A 17 -0.004 2.528 7.394 1.00 0.00 C ATOM 226 CD1 PHE A 17 -0.070 1.941 6.135 1.00 0.00 C ATOM 227 CD2 PHE A 17 1.101 2.239 8.184 1.00 0.00 C ATOM 228 CE1 PHE A 17 0.949 1.124 5.670 1.00 0.00 C ATOM 229 CE2 PHE A 17 2.117 1.413 7.728 1.00 0.00 C ATOM 230 CZ PHE A 17 2.051 0.857 6.462 1.00 0.00 C ATOM 0 H PHE A 17 -1.259 5.693 6.324 1.00 0.00 H new ATOM 0 HA PHE A 17 -2.577 3.023 6.498 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.578 4.331 8.359 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -1.556 2.940 8.784 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.930 2.125 5.508 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.170 2.666 9.173 1.00 0.00 H new ATOM 0 HE1 PHE A 17 0.882 0.693 4.682 1.00 0.00 H new ATOM 0 HE2 PHE A 17 2.964 1.202 8.364 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.847 0.225 6.098 1.00 0.00 H new ATOM 240 N PRO A 18 -4.454 4.280 7.859 1.00 0.00 N ATOM 241 CA PRO A 18 -4.982 3.086 7.202 1.00 0.00 C ATOM 242 C PRO A 18 -5.241 3.301 5.695 1.00 0.00 C ATOM 243 O PRO A 18 -5.553 4.405 5.259 1.00 0.00 O ATOM 244 CB PRO A 18 -6.325 2.837 7.909 1.00 0.00 C ATOM 245 CG PRO A 18 -6.739 4.196 8.479 1.00 0.00 C ATOM 246 CD PRO A 18 -5.422 4.929 8.740 1.00 0.00 C ATOM 0 HA PRO A 18 -4.275 2.259 7.271 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.072 2.459 7.212 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.222 2.094 8.700 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -7.365 4.746 7.776 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -7.316 4.081 9.397 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.510 5.992 8.517 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.123 4.847 9.785 1.00 0.00 H new ATOM 254 N PHE A 19 -5.133 2.181 4.957 1.00 0.00 N ATOM 255 CA PHE A 19 -5.567 2.103 3.564 1.00 0.00 C ATOM 256 C PHE A 19 -6.582 0.947 3.550 1.00 0.00 C ATOM 257 O PHE A 19 -6.329 -0.107 4.122 1.00 0.00 O ATOM 258 CB PHE A 19 -4.458 1.882 2.513 1.00 0.00 C ATOM 259 CG PHE A 19 -3.615 0.618 2.710 1.00 0.00 C ATOM 260 CD1 PHE A 19 -2.714 0.436 3.774 1.00 0.00 C ATOM 261 CD2 PHE A 19 -3.725 -0.408 1.762 1.00 0.00 C ATOM 262 CE1 PHE A 19 -1.894 -0.681 3.833 1.00 0.00 C ATOM 263 CE2 PHE A 19 -2.905 -1.557 1.841 1.00 0.00 C ATOM 264 CZ PHE A 19 -1.977 -1.666 2.864 1.00 0.00 C ATOM 0 H PHE A 19 -4.742 1.310 5.316 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.975 3.068 3.262 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -4.918 1.842 1.526 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.795 2.747 2.521 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -2.660 1.177 4.557 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -4.445 -0.320 0.962 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -1.185 -0.783 4.641 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.001 -2.345 1.109 1.00 0.00 H new ATOM 0 HZ PHE A 19 -1.318 -2.520 2.905 1.00 0.00 H new ATOM 274 N ARG A 20 -7.748 1.194 2.919 1.00 0.00 N ATOM 275 CA ARG A 20 -8.811 0.186 2.901 1.00 0.00 C ATOM 276 C ARG A 20 -8.759 -0.569 1.549 1.00 0.00 C ATOM 277 O ARG A 20 -8.905 0.033 0.491 1.00 0.00 O ATOM 278 CB ARG A 20 -10.159 0.932 3.119 1.00 0.00 C ATOM 279 CG ARG A 20 -11.389 0.077 3.523 1.00 0.00 C ATOM 280 CD ARG A 20 -12.747 0.657 2.991 1.00 0.00 C ATOM 281 NE ARG A 20 -12.687 0.952 1.537 1.00 0.00 N ATOM 282 CZ ARG A 20 -12.531 -0.027 0.622 1.00 0.00 C ATOM 283 NH1 ARG A 20 -12.498 -1.299 0.970 1.00 0.00 N ATOM 284 NH2 ARG A 20 -12.391 0.255 -0.656 1.00 0.00 N ATOM 0 H ARG A 20 -7.968 2.061 2.429 1.00 0.00 H new ATOM 0 HA ARG A 20 -8.694 -0.558 3.689 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -10.006 1.687 3.890 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -10.404 1.461 2.198 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -11.260 -0.936 3.142 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -11.433 0.006 4.610 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -13.548 -0.056 3.185 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -12.992 1.568 3.537 1.00 0.00 H new ATOM 0 HE ARG A 20 -12.766 1.919 1.222 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -12.592 -1.562 1.951 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -12.379 -2.020 0.258 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.399 1.226 -0.968 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.274 -0.498 -1.334 1.00 0.00 H new ATOM 298 N PHE A 21 -8.524 -1.897 1.646 1.00 0.00 N ATOM 299 CA PHE A 21 -8.402 -2.783 0.484 1.00 0.00 C ATOM 300 C PHE A 21 -9.215 -4.058 0.786 1.00 0.00 C ATOM 301 O PHE A 21 -9.285 -4.506 1.919 1.00 0.00 O ATOM 302 CB PHE A 21 -6.904 -3.085 0.284 1.00 0.00 C ATOM 303 CG PHE A 21 -6.610 -4.238 -0.640 1.00 0.00 C ATOM 304 CD1 PHE A 21 -7.063 -4.228 -1.947 1.00 0.00 C ATOM 305 CD2 PHE A 21 -5.851 -5.316 -0.209 1.00 0.00 C ATOM 306 CE1 PHE A 21 -6.697 -5.220 -2.847 1.00 0.00 C ATOM 307 CE2 PHE A 21 -5.487 -6.322 -1.094 1.00 0.00 C ATOM 308 CZ PHE A 21 -5.892 -6.268 -2.421 1.00 0.00 C ATOM 0 H PHE A 21 -8.415 -2.378 2.539 1.00 0.00 H new ATOM 0 HA PHE A 21 -8.788 -2.336 -0.432 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.417 -2.192 -0.106 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.457 -3.293 1.256 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.715 -3.432 -2.274 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.541 -5.373 0.824 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -7.036 -5.177 -3.871 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -4.886 -7.150 -0.749 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.583 -7.035 -3.116 1.00 0.00 H new ATOM 318 N GLN A 22 -9.856 -4.604 -0.259 1.00 0.00 N ATOM 319 CA GLN A 22 -10.700 -5.800 -0.169 1.00 0.00 C ATOM 320 C GLN A 22 -11.832 -5.690 0.891 1.00 0.00 C ATOM 321 O GLN A 22 -12.408 -6.692 1.289 1.00 0.00 O ATOM 322 CB GLN A 22 -9.898 -7.110 0.113 1.00 0.00 C ATOM 323 CG GLN A 22 -8.834 -7.523 -0.932 1.00 0.00 C ATOM 324 CD GLN A 22 -7.860 -8.609 -0.431 1.00 0.00 C ATOM 325 OE1 GLN A 22 -7.563 -9.552 -1.153 1.00 0.00 O ATOM 326 NE2 GLN A 22 -7.375 -8.465 0.807 1.00 0.00 N ATOM 0 H GLN A 22 -9.800 -4.220 -1.202 1.00 0.00 H new ATOM 0 HA GLN A 22 -11.147 -5.859 -1.161 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -9.401 -7.002 1.077 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -10.611 -7.929 0.212 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -9.339 -7.886 -1.827 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.263 -6.642 -1.223 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -7.651 -7.662 1.373 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -6.729 -9.158 1.186 1.00 0.00 H new ATOM 335 N GLY A 23 -12.124 -4.448 1.332 1.00 0.00 N ATOM 336 CA GLY A 23 -13.164 -4.256 2.349 1.00 0.00 C ATOM 337 C GLY A 23 -12.598 -4.220 3.783 1.00 0.00 C ATOM 338 O GLY A 23 -13.328 -4.016 4.743 1.00 0.00 O ATOM 0 H GLY A 23 -11.669 -3.594 1.010 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -13.694 -3.325 2.149 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -13.894 -5.061 2.272 1.00 0.00 H new ATOM 342 N THR A 24 -11.271 -4.408 3.863 1.00 0.00 N ATOM 343 CA THR A 24 -10.535 -4.461 5.118 1.00 0.00 C ATOM 344 C THR A 24 -9.612 -3.238 5.227 1.00 0.00 C ATOM 345 O THR A 24 -9.008 -2.802 4.255 1.00 0.00 O ATOM 346 CB THR A 24 -9.690 -5.749 5.073 1.00 0.00 C ATOM 347 OG1 THR A 24 -10.576 -6.815 4.767 1.00 0.00 O ATOM 348 CG2 THR A 24 -8.951 -6.030 6.393 1.00 0.00 C ATOM 0 H THR A 24 -10.679 -4.528 3.041 1.00 0.00 H new ATOM 0 HA THR A 24 -11.208 -4.458 5.976 1.00 0.00 H new ATOM 0 HB THR A 24 -8.912 -5.639 4.318 1.00 0.00 H new ATOM 0 HG1 THR A 24 -10.075 -7.656 4.727 1.00 0.00 H new ATOM 0 HG21 THR A 24 -8.374 -6.950 6.298 1.00 0.00 H new ATOM 0 HG22 THR A 24 -8.279 -5.201 6.617 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.676 -6.138 7.200 1.00 0.00 H new ATOM 356 N SER A 25 -9.522 -2.723 6.464 1.00 0.00 N ATOM 357 CA SER A 25 -8.633 -1.617 6.775 1.00 0.00 C ATOM 358 C SER A 25 -7.259 -2.212 7.140 1.00 0.00 C ATOM 359 O SER A 25 -7.157 -3.120 7.954 1.00 0.00 O ATOM 360 CB SER A 25 -9.251 -0.849 7.953 1.00 0.00 C ATOM 361 OG SER A 25 -10.070 -1.737 8.712 1.00 0.00 O ATOM 0 H SER A 25 -10.061 -3.064 7.260 1.00 0.00 H new ATOM 0 HA SER A 25 -8.503 -0.931 5.938 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.466 -0.431 8.583 1.00 0.00 H new ATOM 0 HB3 SER A 25 -9.844 -0.012 7.586 1.00 0.00 H new ATOM 0 HG SER A 25 -10.466 -1.253 9.466 1.00 0.00 H new ATOM 367 N TYR A 26 -6.223 -1.660 6.484 1.00 0.00 N ATOM 368 CA TYR A 26 -4.855 -2.106 6.704 1.00 0.00 C ATOM 369 C TYR A 26 -4.006 -0.920 7.160 1.00 0.00 C ATOM 370 O TYR A 26 -4.034 0.140 6.551 1.00 0.00 O ATOM 371 CB TYR A 26 -4.242 -2.575 5.385 1.00 0.00 C ATOM 372 CG TYR A 26 -4.895 -3.796 4.817 1.00 0.00 C ATOM 373 CD1 TYR A 26 -4.458 -5.058 5.191 1.00 0.00 C ATOM 374 CD2 TYR A 26 -5.911 -3.688 3.879 1.00 0.00 C ATOM 375 CE1 TYR A 26 -5.007 -6.190 4.616 1.00 0.00 C ATOM 376 CE2 TYR A 26 -6.444 -4.828 3.302 1.00 0.00 C ATOM 377 CZ TYR A 26 -6.002 -6.082 3.663 1.00 0.00 C ATOM 378 OH TYR A 26 -6.551 -7.194 3.055 1.00 0.00 O ATOM 0 H TYR A 26 -6.317 -0.908 5.802 1.00 0.00 H new ATOM 0 HA TYR A 26 -4.872 -2.907 7.443 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.308 -1.767 4.657 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -3.183 -2.779 5.540 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -3.683 -5.158 5.937 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.286 -2.715 3.599 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.655 -7.166 4.914 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.219 -4.733 2.556 1.00 0.00 H new ATOM 0 HH TYR A 26 -6.184 -8.005 3.464 1.00 0.00 H new ATOM 388 N ASP A 27 -3.221 -1.185 8.215 1.00 0.00 N ATOM 389 CA ASP A 27 -2.293 -0.193 8.751 1.00 0.00 C ATOM 390 C ASP A 27 -0.879 -0.793 8.744 1.00 0.00 C ATOM 391 O ASP A 27 -0.083 -0.548 9.642 1.00 0.00 O ATOM 392 CB ASP A 27 -2.717 0.184 10.180 1.00 0.00 C ATOM 393 CG ASP A 27 -4.011 1.002 10.156 1.00 0.00 C ATOM 394 OD1 ASP A 27 -5.088 0.408 10.191 1.00 0.00 O ATOM 395 OD2 ASP A 27 -3.924 2.228 10.093 1.00 0.00 O ATOM 0 H ASP A 27 -3.214 -2.077 8.709 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.303 0.710 8.140 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.861 -0.719 10.773 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.925 0.758 10.661 1.00 0.00 H new ATOM 400 N SER A 28 -0.611 -1.614 7.703 1.00 0.00 N ATOM 401 CA SER A 28 0.691 -2.259 7.644 1.00 0.00 C ATOM 402 C SER A 28 0.962 -2.747 6.217 1.00 0.00 C ATOM 403 O SER A 28 0.048 -2.846 5.403 1.00 0.00 O ATOM 404 CB SER A 28 0.695 -3.449 8.634 1.00 0.00 C ATOM 405 OG SER A 28 -0.423 -4.294 8.393 1.00 0.00 O ATOM 0 H SER A 28 -1.250 -1.829 6.937 1.00 0.00 H new ATOM 0 HA SER A 28 1.475 -1.554 7.919 1.00 0.00 H new ATOM 0 HB2 SER A 28 1.619 -4.017 8.527 1.00 0.00 H new ATOM 0 HB3 SER A 28 0.666 -3.079 9.659 1.00 0.00 H new ATOM 0 HG SER A 28 -0.409 -5.044 9.024 1.00 0.00 H new ATOM 411 N CYS A 29 2.250 -3.055 5.968 1.00 0.00 N ATOM 412 CA CYS A 29 2.678 -3.563 4.664 1.00 0.00 C ATOM 413 C CYS A 29 1.997 -4.909 4.342 1.00 0.00 C ATOM 414 O CYS A 29 2.016 -5.801 5.184 1.00 0.00 O ATOM 415 CB CYS A 29 4.184 -3.837 4.727 1.00 0.00 C ATOM 416 SG CYS A 29 5.174 -2.387 5.137 1.00 0.00 S ATOM 0 H CYS A 29 3.001 -2.960 6.651 1.00 0.00 H new ATOM 0 HA CYS A 29 2.417 -2.825 3.906 1.00 0.00 H new ATOM 0 HB2 CYS A 29 4.371 -4.614 5.468 1.00 0.00 H new ATOM 0 HB3 CYS A 29 4.513 -4.229 3.764 1.00 0.00 H new ATOM 421 N THR A 30 1.433 -5.055 3.116 1.00 0.00 N ATOM 422 CA THR A 30 0.821 -6.342 2.749 1.00 0.00 C ATOM 423 C THR A 30 1.419 -6.870 1.435 1.00 0.00 C ATOM 424 O THR A 30 1.972 -6.131 0.630 1.00 0.00 O ATOM 425 CB THR A 30 -0.717 -6.259 2.687 1.00 0.00 C ATOM 426 OG1 THR A 30 -1.186 -7.591 2.521 1.00 0.00 O ATOM 427 CG2 THR A 30 -1.233 -5.374 1.531 1.00 0.00 C ATOM 0 H THR A 30 1.392 -4.330 2.400 1.00 0.00 H new ATOM 0 HA THR A 30 1.057 -7.057 3.538 1.00 0.00 H new ATOM 0 HB THR A 30 -1.087 -5.796 3.602 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.157 -7.614 2.650 1.00 0.00 H new ATOM 0 HG21 THR A 30 -2.323 -5.358 1.544 1.00 0.00 H new ATOM 0 HG22 THR A 30 -0.854 -4.359 1.652 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.887 -5.779 0.580 1.00 0.00 H new ATOM 435 N THR A 31 1.246 -8.198 1.284 1.00 0.00 N ATOM 436 CA THR A 31 1.647 -8.934 0.090 1.00 0.00 C ATOM 437 C THR A 31 0.407 -9.241 -0.784 1.00 0.00 C ATOM 438 O THR A 31 0.528 -9.661 -1.928 1.00 0.00 O ATOM 439 CB THR A 31 2.315 -10.276 0.499 1.00 0.00 C ATOM 440 OG1 THR A 31 2.332 -10.414 1.927 1.00 0.00 O ATOM 441 CG2 THR A 31 3.745 -10.379 -0.049 1.00 0.00 C ATOM 0 H THR A 31 0.819 -8.786 2.000 1.00 0.00 H new ATOM 0 HA THR A 31 2.353 -8.325 -0.475 1.00 0.00 H new ATOM 0 HB THR A 31 1.723 -11.083 0.067 1.00 0.00 H new ATOM 0 HG1 THR A 31 2.769 -11.257 2.169 1.00 0.00 H new ATOM 0 HG21 THR A 31 4.184 -11.329 0.255 1.00 0.00 H new ATOM 0 HG22 THR A 31 3.723 -10.321 -1.137 1.00 0.00 H new ATOM 0 HG23 THR A 31 4.346 -9.559 0.345 1.00 0.00 H new ATOM 449 N GLU A 32 -0.787 -9.070 -0.178 1.00 0.00 N ATOM 450 CA GLU A 32 -2.015 -9.455 -0.871 1.00 0.00 C ATOM 451 C GLU A 32 -2.163 -8.712 -2.209 1.00 0.00 C ATOM 452 O GLU A 32 -2.202 -7.492 -2.256 1.00 0.00 O ATOM 453 CB GLU A 32 -3.217 -9.121 0.016 1.00 0.00 C ATOM 454 CG GLU A 32 -3.313 -9.974 1.290 1.00 0.00 C ATOM 455 CD GLU A 32 -4.257 -9.271 2.268 1.00 0.00 C ATOM 456 OE1 GLU A 32 -3.869 -8.245 2.813 1.00 0.00 O ATOM 457 OE2 GLU A 32 -5.382 -9.718 2.464 1.00 0.00 O ATOM 0 H GLU A 32 -0.917 -8.681 0.756 1.00 0.00 H new ATOM 0 HA GLU A 32 -1.969 -10.525 -1.074 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -3.165 -8.070 0.299 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -4.130 -9.250 -0.565 1.00 0.00 H new ATOM 0 HG2 GLU A 32 -3.685 -10.971 1.053 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -2.327 -10.100 1.738 1.00 0.00 H new ATOM 464 N GLY A 33 -2.248 -9.522 -3.280 1.00 0.00 N ATOM 465 CA GLY A 33 -2.414 -8.965 -4.618 1.00 0.00 C ATOM 466 C GLY A 33 -1.135 -9.056 -5.457 1.00 0.00 C ATOM 467 O GLY A 33 -1.175 -8.836 -6.660 1.00 0.00 O ATOM 0 H GLY A 33 -2.205 -10.540 -3.240 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -3.218 -9.493 -5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -2.718 -7.921 -4.538 1.00 0.00 H new ATOM 471 N ARG A 34 -0.011 -9.396 -4.790 1.00 0.00 N ATOM 472 CA ARG A 34 1.243 -9.528 -5.559 1.00 0.00 C ATOM 473 C ARG A 34 1.750 -10.968 -5.437 1.00 0.00 C ATOM 474 O ARG A 34 1.575 -11.630 -4.423 1.00 0.00 O ATOM 475 CB ARG A 34 2.312 -8.588 -4.991 1.00 0.00 C ATOM 476 CG ARG A 34 1.905 -7.110 -5.069 1.00 0.00 C ATOM 477 CD ARG A 34 3.133 -6.181 -4.981 1.00 0.00 C ATOM 478 NE ARG A 34 3.801 -6.158 -6.293 1.00 0.00 N ATOM 479 CZ ARG A 34 3.531 -5.228 -7.238 1.00 0.00 C ATOM 480 NH1 ARG A 34 2.649 -4.264 -7.003 1.00 0.00 N ATOM 481 NH2 ARG A 34 4.150 -5.287 -8.409 1.00 0.00 N ATOM 0 H ARG A 34 0.057 -9.574 -3.788 1.00 0.00 H new ATOM 0 HA ARG A 34 1.050 -9.273 -6.601 1.00 0.00 H new ATOM 0 HB2 ARG A 34 2.507 -8.852 -3.952 1.00 0.00 H new ATOM 0 HB3 ARG A 34 3.244 -8.733 -5.537 1.00 0.00 H new ATOM 0 HG2 ARG A 34 1.375 -6.926 -6.003 1.00 0.00 H new ATOM 0 HG3 ARG A 34 1.213 -6.879 -4.259 1.00 0.00 H new ATOM 0 HD2 ARG A 34 2.826 -5.175 -4.695 1.00 0.00 H new ATOM 0 HD3 ARG A 34 3.821 -6.535 -4.213 1.00 0.00 H new ATOM 0 HE ARG A 34 4.498 -6.874 -6.498 1.00 0.00 H new ATOM 0 HH11 ARG A 34 2.169 -4.220 -6.104 1.00 0.00 H new ATOM 0 HH12 ARG A 34 2.452 -3.567 -7.721 1.00 0.00 H new ATOM 0 HH21 ARG A 34 4.824 -6.030 -8.592 1.00 0.00 H new ATOM 0 HH22 ARG A 34 3.952 -4.590 -9.126 1.00 0.00 H new ATOM 495 N THR A 35 2.400 -11.399 -6.531 1.00 0.00 N ATOM 496 CA THR A 35 2.993 -12.729 -6.595 1.00 0.00 C ATOM 497 C THR A 35 4.450 -12.633 -7.092 1.00 0.00 C ATOM 498 O THR A 35 5.016 -13.591 -7.597 1.00 0.00 O ATOM 499 CB THR A 35 2.103 -13.594 -7.506 1.00 0.00 C ATOM 500 OG1 THR A 35 0.743 -13.241 -7.338 1.00 0.00 O ATOM 501 CG2 THR A 35 2.281 -15.097 -7.266 1.00 0.00 C ATOM 0 H THR A 35 2.524 -10.842 -7.376 1.00 0.00 H new ATOM 0 HA THR A 35 3.039 -13.196 -5.611 1.00 0.00 H new ATOM 0 HB THR A 35 2.418 -13.394 -8.530 1.00 0.00 H new ATOM 0 HG1 THR A 35 0.186 -13.796 -7.923 1.00 0.00 H new ATOM 0 HG21 THR A 35 1.627 -15.653 -7.938 1.00 0.00 H new ATOM 0 HG22 THR A 35 3.318 -15.376 -7.456 1.00 0.00 H new ATOM 0 HG23 THR A 35 2.025 -15.333 -6.233 1.00 0.00 H new ATOM 509 N ASP A 36 5.009 -11.416 -6.926 1.00 0.00 N ATOM 510 CA ASP A 36 6.360 -11.102 -7.390 1.00 0.00 C ATOM 511 C ASP A 36 7.363 -10.910 -6.231 1.00 0.00 C ATOM 512 O ASP A 36 8.538 -10.649 -6.461 1.00 0.00 O ATOM 513 CB ASP A 36 6.290 -9.844 -8.275 1.00 0.00 C ATOM 514 CG ASP A 36 5.706 -8.606 -7.573 1.00 0.00 C ATOM 515 OD1 ASP A 36 5.509 -8.615 -6.358 1.00 0.00 O ATOM 516 OD2 ASP A 36 5.439 -7.619 -8.252 1.00 0.00 O ATOM 0 H ASP A 36 4.535 -10.636 -6.470 1.00 0.00 H new ATOM 0 HA ASP A 36 6.733 -11.950 -7.965 1.00 0.00 H new ATOM 0 HB2 ASP A 36 7.293 -9.607 -8.629 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.686 -10.066 -9.155 1.00 0.00 H new ATOM 521 N GLY A 37 6.859 -11.083 -4.987 1.00 0.00 N ATOM 522 CA GLY A 37 7.729 -11.005 -3.817 1.00 0.00 C ATOM 523 C GLY A 37 7.663 -9.674 -3.063 1.00 0.00 C ATOM 524 O GLY A 37 8.132 -9.584 -1.935 1.00 0.00 O ATOM 0 H GLY A 37 5.878 -11.272 -4.782 1.00 0.00 H new ATOM 0 HA2 GLY A 37 7.466 -11.810 -3.131 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.758 -11.178 -4.133 1.00 0.00 H new ATOM 528 N TYR A 38 7.108 -8.638 -3.722 1.00 0.00 N ATOM 529 CA TYR A 38 7.140 -7.316 -3.090 1.00 0.00 C ATOM 530 C TYR A 38 5.912 -7.090 -2.203 1.00 0.00 C ATOM 531 O TYR A 38 4.866 -7.710 -2.346 1.00 0.00 O ATOM 532 CB TYR A 38 7.365 -6.229 -4.159 1.00 0.00 C ATOM 533 CG TYR A 38 8.437 -6.698 -5.111 1.00 0.00 C ATOM 534 CD1 TYR A 38 9.676 -7.126 -4.654 1.00 0.00 C ATOM 535 CD2 TYR A 38 8.190 -6.799 -6.468 1.00 0.00 C ATOM 536 CE1 TYR A 38 10.593 -7.698 -5.505 1.00 0.00 C ATOM 537 CE2 TYR A 38 9.104 -7.372 -7.322 1.00 0.00 C ATOM 538 CZ TYR A 38 10.311 -7.845 -6.848 1.00 0.00 C ATOM 539 OH TYR A 38 11.205 -8.469 -7.688 1.00 0.00 O ATOM 0 H TYR A 38 6.659 -8.686 -4.637 1.00 0.00 H new ATOM 0 HA TYR A 38 7.988 -7.255 -2.407 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.439 -6.034 -4.700 1.00 0.00 H new ATOM 0 HB3 TYR A 38 7.662 -5.292 -3.688 1.00 0.00 H new ATOM 0 HD1 TYR A 38 9.925 -7.008 -3.610 1.00 0.00 H new ATOM 0 HD2 TYR A 38 7.260 -6.420 -6.866 1.00 0.00 H new ATOM 0 HE1 TYR A 38 11.543 -8.035 -5.118 1.00 0.00 H new ATOM 0 HE2 TYR A 38 8.875 -7.453 -8.374 1.00 0.00 H new ATOM 0 HH TYR A 38 10.842 -8.485 -8.598 1.00 0.00 H new ATOM 549 N ARG A 39 6.151 -6.165 -1.260 1.00 0.00 N ATOM 550 CA ARG A 39 5.116 -5.792 -0.279 1.00 0.00 C ATOM 551 C ARG A 39 4.757 -4.347 -0.620 1.00 0.00 C ATOM 552 O ARG A 39 5.633 -3.554 -0.946 1.00 0.00 O ATOM 553 CB ARG A 39 5.753 -5.921 1.121 1.00 0.00 C ATOM 554 CG ARG A 39 6.248 -7.355 1.397 1.00 0.00 C ATOM 555 CD ARG A 39 6.626 -7.599 2.874 1.00 0.00 C ATOM 556 NE ARG A 39 5.491 -7.340 3.767 1.00 0.00 N ATOM 557 CZ ARG A 39 4.412 -8.160 3.798 1.00 0.00 C ATOM 558 NH1 ARG A 39 4.386 -9.231 3.018 1.00 0.00 N ATOM 559 NH2 ARG A 39 3.367 -7.908 4.578 1.00 0.00 N ATOM 0 H ARG A 39 7.036 -5.668 -1.155 1.00 0.00 H new ATOM 0 HA ARG A 39 4.220 -6.413 -0.298 1.00 0.00 H new ATOM 0 HB2 ARG A 39 6.588 -5.226 1.205 1.00 0.00 H new ATOM 0 HB3 ARG A 39 5.024 -5.636 1.879 1.00 0.00 H new ATOM 0 HG2 ARG A 39 5.471 -8.062 1.107 1.00 0.00 H new ATOM 0 HG3 ARG A 39 7.115 -7.559 0.769 1.00 0.00 H new ATOM 0 HD2 ARG A 39 6.962 -8.628 3.000 1.00 0.00 H new ATOM 0 HD3 ARG A 39 7.461 -6.955 3.149 1.00 0.00 H new ATOM 0 HE ARG A 39 5.514 -6.524 4.379 1.00 0.00 H new ATOM 0 HH11 ARG A 39 5.173 -9.432 2.402 1.00 0.00 H new ATOM 0 HH12 ARG A 39 3.579 -9.854 3.034 1.00 0.00 H new ATOM 0 HH21 ARG A 39 3.363 -7.080 5.174 1.00 0.00 H new ATOM 0 HH22 ARG A 39 2.568 -8.542 4.581 1.00 0.00 H new ATOM 573 N TRP A 40 3.443 -4.055 -0.590 1.00 0.00 N ATOM 574 CA TRP A 40 2.969 -2.734 -0.965 1.00 0.00 C ATOM 575 C TRP A 40 2.092 -2.145 0.144 1.00 0.00 C ATOM 576 O TRP A 40 1.621 -2.850 1.034 1.00 0.00 O ATOM 577 CB TRP A 40 2.212 -2.846 -2.296 1.00 0.00 C ATOM 578 CG TRP A 40 0.954 -3.682 -2.150 1.00 0.00 C ATOM 579 CD1 TRP A 40 0.888 -5.075 -2.234 1.00 0.00 C ATOM 580 CD2 TRP A 40 -0.399 -3.227 -1.931 1.00 0.00 C ATOM 581 NE1 TRP A 40 -0.395 -5.473 -2.097 1.00 0.00 N ATOM 582 CE2 TRP A 40 -1.217 -4.376 -1.909 1.00 0.00 C ATOM 583 CE3 TRP A 40 -0.964 -1.993 -1.747 1.00 0.00 C ATOM 584 CZ2 TRP A 40 -2.563 -4.262 -1.723 1.00 0.00 C ATOM 585 CZ3 TRP A 40 -2.344 -1.866 -1.551 1.00 0.00 C ATOM 586 CH2 TRP A 40 -3.144 -3.010 -1.542 1.00 0.00 C ATOM 0 H TRP A 40 2.712 -4.711 -0.314 1.00 0.00 H new ATOM 0 HA TRP A 40 3.810 -2.054 -1.096 1.00 0.00 H new ATOM 0 HB2 TRP A 40 1.949 -1.850 -2.652 1.00 0.00 H new ATOM 0 HB3 TRP A 40 2.862 -3.292 -3.049 1.00 0.00 H new ATOM 0 HD1 TRP A 40 1.732 -5.732 -2.385 1.00 0.00 H new ATOM 0 HE1 TRP A 40 -0.712 -6.442 -2.128 1.00 0.00 H new ATOM 0 HE3 TRP A 40 -0.340 -1.111 -1.753 1.00 0.00 H new ATOM 0 HZ2 TRP A 40 -3.181 -5.147 -1.716 1.00 0.00 H new ATOM 0 HZ3 TRP A 40 -2.786 -0.891 -1.408 1.00 0.00 H new ATOM 0 HH2 TRP A 40 -4.210 -2.924 -1.395 1.00 0.00 H new ATOM 597 N CYS A 41 1.900 -0.814 0.020 1.00 0.00 N ATOM 598 CA CYS A 41 1.018 -0.096 0.915 1.00 0.00 C ATOM 599 C CYS A 41 0.169 0.838 0.053 1.00 0.00 C ATOM 600 O CYS A 41 0.668 1.493 -0.857 1.00 0.00 O ATOM 601 CB CYS A 41 1.818 0.703 1.940 1.00 0.00 C ATOM 602 SG CYS A 41 2.936 1.907 1.170 1.00 0.00 S ATOM 0 H CYS A 41 2.348 -0.235 -0.690 1.00 0.00 H new ATOM 0 HA CYS A 41 0.389 -0.791 1.471 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.130 1.225 2.605 1.00 0.00 H new ATOM 0 HB3 CYS A 41 2.398 0.017 2.557 1.00 0.00 H new ATOM 607 N GLY A 42 -1.136 0.873 0.377 1.00 0.00 N ATOM 608 CA GLY A 42 -2.002 1.794 -0.344 1.00 0.00 C ATOM 609 C GLY A 42 -1.562 3.212 0.018 1.00 0.00 C ATOM 610 O GLY A 42 -0.969 3.431 1.069 1.00 0.00 O ATOM 0 H GLY A 42 -1.586 0.304 1.094 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -1.926 1.631 -1.419 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -3.045 1.634 -0.071 1.00 0.00 H new ATOM 614 N THR A 43 -1.849 4.147 -0.900 1.00 0.00 N ATOM 615 CA THR A 43 -1.430 5.522 -0.669 1.00 0.00 C ATOM 616 C THR A 43 -2.632 6.475 -0.647 1.00 0.00 C ATOM 617 O THR A 43 -2.496 7.679 -0.820 1.00 0.00 O ATOM 618 CB THR A 43 -0.422 5.888 -1.758 1.00 0.00 C ATOM 619 OG1 THR A 43 0.414 4.796 -2.077 1.00 0.00 O ATOM 620 CG2 THR A 43 0.474 7.048 -1.358 1.00 0.00 C ATOM 0 H THR A 43 -2.349 3.980 -1.773 1.00 0.00 H new ATOM 0 HA THR A 43 -0.960 5.618 0.310 1.00 0.00 H new ATOM 0 HB THR A 43 -1.023 6.175 -2.621 1.00 0.00 H new ATOM 0 HG1 THR A 43 1.302 4.940 -1.689 1.00 0.00 H new ATOM 0 HG21 THR A 43 1.170 7.266 -2.168 1.00 0.00 H new ATOM 0 HG22 THR A 43 -0.137 7.928 -1.159 1.00 0.00 H new ATOM 0 HG23 THR A 43 1.033 6.783 -0.460 1.00 0.00 H new ATOM 628 N THR A 44 -3.808 5.870 -0.422 1.00 0.00 N ATOM 629 CA THR A 44 -5.036 6.635 -0.318 1.00 0.00 C ATOM 630 C THR A 44 -5.851 5.942 0.772 1.00 0.00 C ATOM 631 O THR A 44 -5.502 4.862 1.237 1.00 0.00 O ATOM 632 CB THR A 44 -5.795 6.710 -1.657 1.00 0.00 C ATOM 633 OG1 THR A 44 -6.364 5.440 -1.929 1.00 0.00 O ATOM 634 CG2 THR A 44 -4.884 7.151 -2.814 1.00 0.00 C ATOM 0 H THR A 44 -3.923 4.863 -0.311 1.00 0.00 H new ATOM 0 HA THR A 44 -4.836 7.676 -0.065 1.00 0.00 H new ATOM 0 HB THR A 44 -6.578 7.463 -1.570 1.00 0.00 H new ATOM 0 HG1 THR A 44 -7.076 5.537 -2.595 1.00 0.00 H new ATOM 0 HG21 THR A 44 -5.462 7.190 -3.738 1.00 0.00 H new ATOM 0 HG22 THR A 44 -4.476 8.139 -2.600 1.00 0.00 H new ATOM 0 HG23 THR A 44 -4.068 6.438 -2.926 1.00 0.00 H new ATOM 642 N GLU A 45 -6.929 6.639 1.168 1.00 0.00 N ATOM 643 CA GLU A 45 -7.785 6.105 2.218 1.00 0.00 C ATOM 644 C GLU A 45 -8.500 4.827 1.711 1.00 0.00 C ATOM 645 O GLU A 45 -8.684 3.847 2.425 1.00 0.00 O ATOM 646 CB GLU A 45 -8.788 7.188 2.701 1.00 0.00 C ATOM 647 CG GLU A 45 -9.153 6.973 4.170 1.00 0.00 C ATOM 648 CD GLU A 45 -7.972 7.301 5.112 1.00 0.00 C ATOM 649 OE1 GLU A 45 -7.305 8.317 4.921 1.00 0.00 O ATOM 650 OE2 GLU A 45 -7.668 6.528 6.015 1.00 0.00 O ATOM 0 H GLU A 45 -7.215 7.541 0.788 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.178 5.825 3.079 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -8.351 8.178 2.571 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.689 7.154 2.089 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -10.007 7.599 4.427 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -9.460 5.938 4.320 1.00 0.00 H new ATOM 657 N ASP A 46 -8.887 4.930 0.421 1.00 0.00 N ATOM 658 CA ASP A 46 -9.608 3.860 -0.276 1.00 0.00 C ATOM 659 C ASP A 46 -8.750 3.358 -1.450 1.00 0.00 C ATOM 660 O ASP A 46 -8.598 4.016 -2.474 1.00 0.00 O ATOM 661 CB ASP A 46 -10.991 4.354 -0.757 1.00 0.00 C ATOM 662 CG ASP A 46 -11.858 3.162 -1.156 1.00 0.00 C ATOM 663 OD1 ASP A 46 -11.483 2.408 -2.050 1.00 0.00 O ATOM 664 OD2 ASP A 46 -12.894 2.940 -0.539 1.00 0.00 O ATOM 0 H ASP A 46 -8.707 5.752 -0.156 1.00 0.00 H new ATOM 0 HA ASP A 46 -9.785 3.032 0.410 1.00 0.00 H new ATOM 0 HB2 ASP A 46 -11.480 4.922 0.035 1.00 0.00 H new ATOM 0 HB3 ASP A 46 -10.871 5.028 -1.605 1.00 0.00 H new ATOM 669 N TYR A 47 -8.180 2.159 -1.223 1.00 0.00 N ATOM 670 CA TYR A 47 -7.302 1.602 -2.252 1.00 0.00 C ATOM 671 C TYR A 47 -8.102 0.971 -3.395 1.00 0.00 C ATOM 672 O TYR A 47 -7.703 1.050 -4.551 1.00 0.00 O ATOM 673 CB TYR A 47 -6.374 0.534 -1.651 1.00 0.00 C ATOM 674 CG TYR A 47 -5.493 -0.049 -2.722 1.00 0.00 C ATOM 675 CD1 TYR A 47 -4.393 0.650 -3.188 1.00 0.00 C ATOM 676 CD2 TYR A 47 -5.781 -1.284 -3.285 1.00 0.00 C ATOM 677 CE1 TYR A 47 -3.592 0.109 -4.176 1.00 0.00 C ATOM 678 CE2 TYR A 47 -4.961 -1.837 -4.254 1.00 0.00 C ATOM 679 CZ TYR A 47 -3.858 -1.136 -4.707 1.00 0.00 C ATOM 680 OH TYR A 47 -3.023 -1.649 -5.677 1.00 0.00 O ATOM 0 H TYR A 47 -8.304 1.590 -0.385 1.00 0.00 H new ATOM 0 HA TYR A 47 -6.711 2.428 -2.648 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -5.761 0.975 -0.865 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -6.967 -0.255 -1.188 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -4.160 1.622 -2.778 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -6.659 -1.823 -2.962 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -2.744 0.670 -4.538 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -5.182 -2.815 -4.656 1.00 0.00 H new ATOM 0 HH TYR A 47 -2.190 -1.134 -5.697 1.00 0.00 H new ATOM 690 N ASP A 48 -9.217 0.311 -3.022 1.00 0.00 N ATOM 691 CA ASP A 48 -9.974 -0.415 -4.043 1.00 0.00 C ATOM 692 C ASP A 48 -10.379 0.510 -5.206 1.00 0.00 C ATOM 693 O ASP A 48 -10.372 0.132 -6.369 1.00 0.00 O ATOM 694 CB ASP A 48 -11.240 -1.088 -3.467 1.00 0.00 C ATOM 695 CG ASP A 48 -10.924 -2.167 -2.415 1.00 0.00 C ATOM 696 OD1 ASP A 48 -10.018 -2.960 -2.638 1.00 0.00 O ATOM 697 OD2 ASP A 48 -11.588 -2.214 -1.378 1.00 0.00 O ATOM 0 H ASP A 48 -9.592 0.268 -2.074 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.308 -1.194 -4.414 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -11.877 -0.326 -3.018 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -11.808 -1.538 -4.281 1.00 0.00 H new ATOM 702 N ARG A 49 -10.726 1.742 -4.800 1.00 0.00 N ATOM 703 CA ARG A 49 -11.094 2.795 -5.729 1.00 0.00 C ATOM 704 C ARG A 49 -9.878 3.290 -6.548 1.00 0.00 C ATOM 705 O ARG A 49 -9.923 3.350 -7.772 1.00 0.00 O ATOM 706 CB ARG A 49 -11.737 3.920 -4.896 1.00 0.00 C ATOM 707 CG ARG A 49 -11.997 5.236 -5.643 1.00 0.00 C ATOM 708 CD ARG A 49 -10.888 6.292 -5.398 1.00 0.00 C ATOM 709 NE ARG A 49 -11.495 7.593 -5.128 1.00 0.00 N ATOM 710 CZ ARG A 49 -10.776 8.709 -4.861 1.00 0.00 C ATOM 711 NH1 ARG A 49 -9.450 8.677 -4.784 1.00 0.00 N ATOM 712 NH2 ARG A 49 -11.417 9.859 -4.669 1.00 0.00 N ATOM 0 H ARG A 49 -10.756 2.024 -3.820 1.00 0.00 H new ATOM 0 HA ARG A 49 -11.802 2.425 -6.471 1.00 0.00 H new ATOM 0 HB2 ARG A 49 -12.684 3.556 -4.498 1.00 0.00 H new ATOM 0 HB3 ARG A 49 -11.092 4.129 -4.043 1.00 0.00 H new ATOM 0 HG2 ARG A 49 -12.071 5.034 -6.712 1.00 0.00 H new ATOM 0 HG3 ARG A 49 -12.958 5.644 -5.328 1.00 0.00 H new ATOM 0 HD2 ARG A 49 -10.265 5.990 -4.557 1.00 0.00 H new ATOM 0 HD3 ARG A 49 -10.237 6.358 -6.270 1.00 0.00 H new ATOM 0 HE ARG A 49 -12.512 7.664 -5.141 1.00 0.00 H new ATOM 0 HH11 ARG A 49 -8.952 7.799 -4.927 1.00 0.00 H new ATOM 0 HH12 ARG A 49 -8.930 9.531 -4.582 1.00 0.00 H new ATOM 0 HH21 ARG A 49 -12.435 9.891 -4.724 1.00 0.00 H new ATOM 0 HH22 ARG A 49 -10.890 10.709 -4.467 1.00 0.00 H new ATOM 726 N ASP A 50 -8.817 3.679 -5.815 1.00 0.00 N ATOM 727 CA ASP A 50 -7.663 4.302 -6.469 1.00 0.00 C ATOM 728 C ASP A 50 -6.738 3.411 -7.302 1.00 0.00 C ATOM 729 O ASP A 50 -6.288 3.876 -8.344 1.00 0.00 O ATOM 730 CB ASP A 50 -6.765 5.025 -5.454 1.00 0.00 C ATOM 731 CG ASP A 50 -7.413 6.362 -5.112 1.00 0.00 C ATOM 732 OD1 ASP A 50 -7.448 7.220 -5.996 1.00 0.00 O ATOM 733 OD2 ASP A 50 -7.882 6.560 -3.999 1.00 0.00 O ATOM 0 H ASP A 50 -8.739 3.576 -4.803 1.00 0.00 H new ATOM 0 HA ASP A 50 -8.163 4.970 -7.170 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -6.644 4.420 -4.555 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -5.770 5.180 -5.870 1.00 0.00 H new ATOM 738 N LYS A 51 -6.389 2.221 -6.770 1.00 0.00 N ATOM 739 CA LYS A 51 -5.417 1.302 -7.373 1.00 0.00 C ATOM 740 C LYS A 51 -4.028 1.941 -7.461 1.00 0.00 C ATOM 741 O LYS A 51 -3.330 1.852 -8.465 1.00 0.00 O ATOM 742 CB LYS A 51 -5.825 0.791 -8.770 1.00 0.00 C ATOM 743 CG LYS A 51 -7.170 0.035 -8.771 1.00 0.00 C ATOM 744 CD LYS A 51 -8.390 0.936 -8.531 1.00 0.00 C ATOM 745 CE LYS A 51 -9.716 0.358 -9.029 1.00 0.00 C ATOM 746 NZ LYS A 51 -9.836 0.420 -10.482 1.00 0.00 N ATOM 0 H LYS A 51 -6.784 1.872 -5.897 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.393 0.441 -6.705 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -5.890 1.637 -9.454 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.045 0.132 -9.151 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -7.289 -0.474 -9.728 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -7.143 -0.736 -8.001 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -8.474 1.135 -7.463 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -8.220 1.894 -9.021 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.803 -0.679 -8.703 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -10.542 0.905 -8.575 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.750 0.017 -10.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.780 1.411 -10.793 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -9.064 -0.124 -10.918 1.00 0.00 H new ATOM 760 N LYS A 52 -3.688 2.627 -6.359 1.00 0.00 N ATOM 761 CA LYS A 52 -2.413 3.317 -6.318 1.00 0.00 C ATOM 762 C LYS A 52 -1.739 3.048 -4.974 1.00 0.00 C ATOM 763 O LYS A 52 -2.382 3.056 -3.928 1.00 0.00 O ATOM 764 CB LYS A 52 -2.609 4.785 -6.690 1.00 0.00 C ATOM 765 CG LYS A 52 -3.189 5.003 -8.113 1.00 0.00 C ATOM 766 CD LYS A 52 -3.323 6.481 -8.411 1.00 0.00 C ATOM 767 CE LYS A 52 -4.541 7.118 -7.705 1.00 0.00 C ATOM 768 NZ LYS A 52 -5.831 6.531 -8.093 1.00 0.00 N ATOM 0 H LYS A 52 -4.261 2.712 -5.519 1.00 0.00 H new ATOM 0 HA LYS A 52 -1.717 2.937 -7.066 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -3.275 5.248 -5.962 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -1.651 5.299 -6.617 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -2.539 4.535 -8.852 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -4.163 4.520 -8.193 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -2.415 6.996 -8.097 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -3.415 6.625 -9.488 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -4.417 7.017 -6.627 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -4.558 8.185 -7.925 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -6.588 6.937 -7.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -6.020 6.739 -9.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -5.800 5.501 -7.953 1.00 0.00 H new ATOM 782 N TYR A 53 -0.431 2.727 -5.081 1.00 0.00 N ATOM 783 CA TYR A 53 0.290 2.282 -3.905 1.00 0.00 C ATOM 784 C TYR A 53 1.807 2.459 -4.047 1.00 0.00 C ATOM 785 O TYR A 53 2.358 2.450 -5.142 1.00 0.00 O ATOM 786 CB TYR A 53 0.077 0.759 -3.825 1.00 0.00 C ATOM 787 CG TYR A 53 0.611 0.039 -5.050 1.00 0.00 C ATOM 788 CD1 TYR A 53 -0.163 -0.135 -6.192 1.00 0.00 C ATOM 789 CD2 TYR A 53 1.916 -0.443 -5.066 1.00 0.00 C ATOM 790 CE1 TYR A 53 0.331 -0.816 -7.297 1.00 0.00 C ATOM 791 CE2 TYR A 53 2.420 -1.118 -6.165 1.00 0.00 C ATOM 792 CZ TYR A 53 1.623 -1.326 -7.278 1.00 0.00 C ATOM 793 OH TYR A 53 2.130 -2.054 -8.341 1.00 0.00 O ATOM 0 H TYR A 53 0.116 2.770 -5.941 1.00 0.00 H new ATOM 0 HA TYR A 53 -0.066 2.853 -3.047 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.571 0.371 -2.934 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.987 0.548 -3.717 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -1.165 0.266 -6.220 1.00 0.00 H new ATOM 0 HD2 TYR A 53 2.548 -0.288 -4.204 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -0.289 -0.949 -8.171 1.00 0.00 H new ATOM 0 HE2 TYR A 53 3.436 -1.483 -6.154 1.00 0.00 H new ATOM 0 HH TYR A 53 3.101 -1.932 -8.387 1.00 0.00 H new ATOM 803 N GLY A 54 2.443 2.570 -2.876 1.00 0.00 N ATOM 804 CA GLY A 54 3.912 2.646 -2.843 1.00 0.00 C ATOM 805 C GLY A 54 4.411 1.237 -2.446 1.00 0.00 C ATOM 806 O GLY A 54 3.593 0.350 -2.207 1.00 0.00 O ATOM 0 H GLY A 54 1.985 2.608 -1.965 1.00 0.00 H new ATOM 0 HA2 GLY A 54 4.308 2.939 -3.815 1.00 0.00 H new ATOM 0 HA3 GLY A 54 4.247 3.394 -2.124 1.00 0.00 H new ATOM 810 N PHE A 55 5.746 1.061 -2.324 1.00 0.00 N ATOM 811 CA PHE A 55 6.263 -0.216 -1.829 1.00 0.00 C ATOM 812 C PHE A 55 6.526 -0.021 -0.327 1.00 0.00 C ATOM 813 O PHE A 55 6.703 1.081 0.175 1.00 0.00 O ATOM 814 CB PHE A 55 7.504 -0.733 -2.584 1.00 0.00 C ATOM 815 CG PHE A 55 7.140 -1.163 -3.981 1.00 0.00 C ATOM 816 CD1 PHE A 55 6.480 -2.371 -4.194 1.00 0.00 C ATOM 817 CD2 PHE A 55 7.452 -0.366 -5.076 1.00 0.00 C ATOM 818 CE1 PHE A 55 6.123 -2.769 -5.475 1.00 0.00 C ATOM 819 CE2 PHE A 55 7.096 -0.759 -6.361 1.00 0.00 C ATOM 820 CZ PHE A 55 6.429 -1.961 -6.561 1.00 0.00 C ATOM 0 H PHE A 55 6.452 1.760 -2.553 1.00 0.00 H new ATOM 0 HA PHE A 55 5.527 -1.000 -2.005 1.00 0.00 H new ATOM 0 HB2 PHE A 55 8.262 0.049 -2.625 1.00 0.00 H new ATOM 0 HB3 PHE A 55 7.941 -1.572 -2.043 1.00 0.00 H new ATOM 0 HD1 PHE A 55 6.243 -3.005 -3.353 1.00 0.00 H new ATOM 0 HD2 PHE A 55 7.976 0.567 -4.927 1.00 0.00 H new ATOM 0 HE1 PHE A 55 5.608 -3.706 -5.626 1.00 0.00 H new ATOM 0 HE2 PHE A 55 7.338 -0.129 -7.204 1.00 0.00 H new ATOM 0 HZ PHE A 55 6.149 -2.266 -7.559 1.00 0.00 H new ATOM 830 N CYS A 56 6.441 -1.166 0.358 1.00 0.00 N ATOM 831 CA CYS A 56 6.493 -1.164 1.829 1.00 0.00 C ATOM 832 C CYS A 56 7.495 -2.258 2.219 1.00 0.00 C ATOM 833 O CYS A 56 7.730 -3.165 1.429 1.00 0.00 O ATOM 834 CB CYS A 56 5.061 -1.590 2.258 1.00 0.00 C ATOM 835 SG CYS A 56 4.474 -0.977 3.855 1.00 0.00 S ATOM 0 H CYS A 56 6.338 -2.087 -0.067 1.00 0.00 H new ATOM 0 HA CYS A 56 6.784 -0.215 2.279 1.00 0.00 H new ATOM 0 HB2 CYS A 56 4.363 -1.259 1.489 1.00 0.00 H new ATOM 0 HB3 CYS A 56 5.021 -2.679 2.276 1.00 0.00 H new ATOM 840 N PRO A 57 8.096 -2.170 3.438 1.00 0.00 N ATOM 841 CA PRO A 57 8.970 -3.250 3.889 1.00 0.00 C ATOM 842 C PRO A 57 8.135 -4.449 4.420 1.00 0.00 C ATOM 843 O PRO A 57 7.040 -4.743 3.949 1.00 0.00 O ATOM 844 CB PRO A 57 9.839 -2.540 4.946 1.00 0.00 C ATOM 845 CG PRO A 57 8.936 -1.449 5.525 1.00 0.00 C ATOM 846 CD PRO A 57 8.031 -1.030 4.360 1.00 0.00 C ATOM 0 HA PRO A 57 9.585 -3.711 3.116 1.00 0.00 H new ATOM 0 HB2 PRO A 57 10.167 -3.234 5.720 1.00 0.00 H new ATOM 0 HB3 PRO A 57 10.737 -2.114 4.499 1.00 0.00 H new ATOM 0 HG2 PRO A 57 8.351 -1.824 6.365 1.00 0.00 H new ATOM 0 HG3 PRO A 57 9.521 -0.607 5.895 1.00 0.00 H new ATOM 0 HD2 PRO A 57 7.010 -0.843 4.694 1.00 0.00 H new ATOM 0 HD3 PRO A 57 8.385 -0.113 3.888 1.00 0.00 H new ATOM 854 N GLU A 58 8.721 -5.117 5.426 1.00 0.00 N ATOM 855 CA GLU A 58 8.169 -6.321 6.045 1.00 0.00 C ATOM 856 C GLU A 58 7.814 -6.022 7.502 1.00 0.00 C ATOM 857 O GLU A 58 6.755 -6.372 8.004 1.00 0.00 O ATOM 858 CB GLU A 58 9.164 -7.515 5.968 1.00 0.00 C ATOM 859 CG GLU A 58 10.444 -7.301 5.126 1.00 0.00 C ATOM 860 CD GLU A 58 11.351 -6.173 5.662 1.00 0.00 C ATOM 861 OE1 GLU A 58 11.293 -5.869 6.854 1.00 0.00 O ATOM 862 OE2 GLU A 58 12.061 -5.563 4.870 1.00 0.00 O ATOM 0 H GLU A 58 9.608 -4.826 5.836 1.00 0.00 H new ATOM 0 HA GLU A 58 7.272 -6.609 5.496 1.00 0.00 H new ATOM 0 HB2 GLU A 58 9.464 -7.773 6.983 1.00 0.00 H new ATOM 0 HB3 GLU A 58 8.631 -8.376 5.564 1.00 0.00 H new ATOM 0 HG2 GLU A 58 11.012 -8.231 5.099 1.00 0.00 H new ATOM 0 HG3 GLU A 58 10.160 -7.071 4.099 1.00 0.00 H new ATOM 869 N THR A 59 8.781 -5.349 8.137 1.00 0.00 N ATOM 870 CA THR A 59 8.702 -4.962 9.534 1.00 0.00 C ATOM 871 C THR A 59 7.884 -3.662 9.702 1.00 0.00 C ATOM 872 O THR A 59 8.313 -2.711 10.344 1.00 0.00 O ATOM 873 CB THR A 59 10.154 -4.829 10.042 1.00 0.00 C ATOM 874 OG1 THR A 59 10.983 -4.200 9.078 1.00 0.00 O ATOM 875 CG2 THR A 59 10.742 -6.189 10.459 1.00 0.00 C ATOM 0 H THR A 59 9.647 -5.059 7.682 1.00 0.00 H new ATOM 0 HA THR A 59 8.176 -5.710 10.127 1.00 0.00 H new ATOM 0 HB THR A 59 10.123 -4.196 10.929 1.00 0.00 H new ATOM 0 HG1 THR A 59 11.206 -4.841 8.371 1.00 0.00 H new ATOM 0 HG21 THR A 59 11.765 -6.051 10.810 1.00 0.00 H new ATOM 0 HG22 THR A 59 10.138 -6.616 11.259 1.00 0.00 H new ATOM 0 HG23 THR A 59 10.740 -6.864 9.603 1.00 0.00 H new ATOM 883 N ALA A 60 6.684 -3.689 9.092 1.00 0.00 N ATOM 884 CA ALA A 60 5.767 -2.565 9.145 1.00 0.00 C ATOM 885 C ALA A 60 4.415 -2.999 8.558 1.00 0.00 C ATOM 886 O ALA A 60 4.318 -4.078 7.975 1.00 0.00 O ATOM 887 CB ALA A 60 6.303 -1.368 8.349 1.00 0.00 C ATOM 888 OXT ALA A 60 3.464 -2.240 8.680 1.00 0.00 O ATOM 0 H ALA A 60 6.338 -4.486 8.558 1.00 0.00 H new ATOM 0 HA ALA A 60 5.655 -2.258 10.185 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.593 -0.544 8.409 1.00 0.00 H new ATOM 0 HB2 ALA A 60 7.260 -1.053 8.765 1.00 0.00 H new ATOM 0 HB3 ALA A 60 6.438 -1.655 7.306 1.00 0.00 H new TER 894 ALA A 60