USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 273 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 4 THR OG1 : rot 18:sc= 0.767 USER MOD Single : A 6 SER OG : rot 180:sc= -0.26 USER MOD Single : A 8 THR OG1 : rot -59:sc= 0.982 USER MOD Single : A 9 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.0367 X(o=-0.037,f=-0.13) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS : no HD1:sc= -8.24! K(o=-8.2!,f=-3.7) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot -160:sc= -0.246 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.499 K(o=-0.5,f=-3.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 6.061 -4.306 -8.354 1.00 0.00 N ATOM 2 CA THR A 4 5.083 -3.213 -8.092 1.00 0.00 C ATOM 3 C THR A 4 5.796 -2.044 -7.411 1.00 0.00 C ATOM 4 O THR A 4 6.980 -1.836 -7.586 1.00 0.00 O ATOM 5 CB THR A 4 3.971 -3.730 -7.176 1.00 0.00 C ATOM 6 OG1 THR A 4 3.916 -5.148 -7.255 1.00 0.00 O ATOM 7 CG2 THR A 4 2.630 -3.139 -7.614 1.00 0.00 C ATOM 0 HA THR A 4 4.652 -2.879 -9.036 1.00 0.00 H new ATOM 0 HB THR A 4 4.177 -3.431 -6.148 1.00 0.00 H new ATOM 0 HG1 THR A 4 4.756 -5.488 -7.628 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.839 -3.508 -6.961 1.00 0.00 H new ATOM 0 HG22 THR A 4 2.674 -2.052 -7.552 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.420 -3.436 -8.642 1.00 0.00 H new ATOM 17 N ILE A 5 5.080 -1.279 -6.633 1.00 0.00 N ATOM 18 CA ILE A 5 5.709 -0.122 -5.937 1.00 0.00 C ATOM 19 C ILE A 5 6.610 -0.634 -4.813 1.00 0.00 C ATOM 20 O ILE A 5 7.109 -1.742 -4.851 1.00 0.00 O ATOM 21 CB ILE A 5 4.608 0.795 -5.374 1.00 0.00 C ATOM 22 CG1 ILE A 5 5.125 2.235 -5.310 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.176 0.339 -3.974 1.00 0.00 C ATOM 24 CD1 ILE A 5 4.331 3.106 -6.288 1.00 0.00 C ATOM 0 H ILE A 5 4.085 -1.406 -6.449 1.00 0.00 H new ATOM 0 HA ILE A 5 6.316 0.450 -6.639 1.00 0.00 H new ATOM 0 HB ILE A 5 3.742 0.742 -6.034 1.00 0.00 H new ATOM 0 HG12 ILE A 5 5.025 2.624 -4.297 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.186 2.263 -5.560 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.398 1.003 -3.599 1.00 0.00 H new ATOM 0 HG22 ILE A 5 3.790 -0.679 -4.026 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.033 0.368 -3.301 1.00 0.00 H new ATOM 0 HD11 ILE A 5 4.698 4.131 -6.243 1.00 0.00 H new ATOM 0 HD12 ILE A 5 4.453 2.721 -7.300 1.00 0.00 H new ATOM 0 HD13 ILE A 5 3.275 3.087 -6.018 1.00 0.00 H new ATOM 36 N SER A 6 6.814 0.168 -3.814 1.00 0.00 N ATOM 37 CA SER A 6 7.679 -0.254 -2.677 1.00 0.00 C ATOM 38 C SER A 6 7.793 0.891 -1.667 1.00 0.00 C ATOM 39 O SER A 6 8.470 1.871 -1.904 1.00 0.00 O ATOM 40 CB SER A 6 9.071 -0.606 -3.202 1.00 0.00 C ATOM 41 OG SER A 6 9.302 0.086 -4.423 1.00 0.00 O ATOM 0 H SER A 6 6.418 1.104 -3.732 1.00 0.00 H new ATOM 0 HA SER A 6 7.239 -1.125 -2.191 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.829 -0.334 -2.467 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.152 -1.682 -3.359 1.00 0.00 H new ATOM 0 HG SER A 6 10.194 -0.136 -4.761 1.00 0.00 H new ATOM 47 N CYS A 7 7.143 0.775 -0.540 1.00 0.00 N ATOM 48 CA CYS A 7 7.228 1.861 0.475 1.00 0.00 C ATOM 49 C CYS A 7 7.448 1.248 1.864 1.00 0.00 C ATOM 50 O CYS A 7 7.222 0.073 2.078 1.00 0.00 O ATOM 51 CB CYS A 7 5.939 2.708 0.435 1.00 0.00 C ATOM 52 SG CYS A 7 4.680 2.072 1.583 1.00 0.00 S ATOM 0 H CYS A 7 6.560 -0.021 -0.280 1.00 0.00 H new ATOM 0 HA CYS A 7 8.072 2.514 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 7 6.175 3.741 0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.538 2.713 -0.579 1.00 0.00 H new ATOM 57 N THR A 8 7.892 2.033 2.807 1.00 0.00 N ATOM 58 CA THR A 8 8.130 1.491 4.175 1.00 0.00 C ATOM 59 C THR A 8 7.257 2.241 5.181 1.00 0.00 C ATOM 60 O THR A 8 7.650 2.475 6.306 1.00 0.00 O ATOM 61 CB THR A 8 9.605 1.668 4.544 1.00 0.00 C ATOM 62 OG1 THR A 8 9.761 1.517 5.948 1.00 0.00 O ATOM 63 CG2 THR A 8 10.075 3.061 4.123 1.00 0.00 C ATOM 0 H THR A 8 8.100 3.025 2.690 1.00 0.00 H new ATOM 0 HA THR A 8 7.876 0.431 4.195 1.00 0.00 H new ATOM 0 HB THR A 8 10.202 0.915 4.029 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.207 2.179 6.412 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.125 3.186 4.386 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.955 3.175 3.046 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.480 3.816 4.637 1.00 0.00 H new ATOM 71 N ASN A 9 6.072 2.618 4.786 1.00 0.00 N ATOM 72 CA ASN A 9 5.173 3.352 5.720 1.00 0.00 C ATOM 73 C ASN A 9 3.719 3.137 5.295 1.00 0.00 C ATOM 74 O ASN A 9 3.367 3.299 4.144 1.00 0.00 O ATOM 75 CB ASN A 9 5.502 4.845 5.682 1.00 0.00 C ATOM 76 CG ASN A 9 5.311 5.447 7.076 1.00 0.00 C ATOM 77 OD1 ASN A 9 4.230 5.879 7.421 1.00 0.00 O ATOM 78 ND2 ASN A 9 6.325 5.493 7.897 1.00 0.00 N ATOM 0 H ASN A 9 5.688 2.449 3.856 1.00 0.00 H new ATOM 0 HA ASN A 9 5.317 2.978 6.734 1.00 0.00 H new ATOM 0 HB2 ASN A 9 6.529 4.993 5.348 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.857 5.352 4.964 1.00 0.00 H new ATOM 0 HD21 ASN A 9 6.209 5.892 8.829 1.00 0.00 H new ATOM 0 HD22 ASN A 9 7.233 5.130 7.607 1.00 0.00 H new ATOM 85 N GLU A 10 2.869 2.771 6.217 1.00 0.00 N ATOM 86 CA GLU A 10 1.440 2.544 5.865 1.00 0.00 C ATOM 87 C GLU A 10 0.880 3.787 5.173 1.00 0.00 C ATOM 88 O GLU A 10 0.140 3.696 4.214 1.00 0.00 O ATOM 89 CB GLU A 10 0.640 2.265 7.139 1.00 0.00 C ATOM 90 CG GLU A 10 1.139 0.972 7.783 1.00 0.00 C ATOM 91 CD GLU A 10 1.626 1.264 9.203 1.00 0.00 C ATOM 92 OE1 GLU A 10 0.789 1.516 10.055 1.00 0.00 O ATOM 93 OE2 GLU A 10 2.827 1.233 9.415 1.00 0.00 O ATOM 0 H GLU A 10 3.104 2.620 7.198 1.00 0.00 H new ATOM 0 HA GLU A 10 1.363 1.690 5.192 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.746 3.096 7.837 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -0.421 2.180 6.903 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.339 0.233 7.807 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.949 0.547 7.190 1.00 0.00 H new ATOM 100 N LYS A 11 1.227 4.950 5.653 1.00 0.00 N ATOM 101 CA LYS A 11 0.713 6.199 5.024 1.00 0.00 C ATOM 102 C LYS A 11 1.238 6.304 3.591 1.00 0.00 C ATOM 103 O LYS A 11 0.573 6.811 2.711 1.00 0.00 O ATOM 104 CB LYS A 11 1.193 7.407 5.831 1.00 0.00 C ATOM 105 CG LYS A 11 0.366 8.637 5.450 1.00 0.00 C ATOM 106 CD LYS A 11 -1.051 8.490 6.006 1.00 0.00 C ATOM 107 CE LYS A 11 -0.982 8.185 7.502 1.00 0.00 C ATOM 108 NZ LYS A 11 -2.256 8.599 8.154 1.00 0.00 N ATOM 0 H LYS A 11 1.844 5.089 6.453 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.377 6.177 5.010 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.096 7.207 6.898 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.249 7.591 5.636 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.832 9.539 5.847 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.333 8.745 4.366 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -1.617 9.406 5.836 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -1.577 7.690 5.485 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -0.810 7.120 7.659 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.142 8.713 7.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.209 8.391 9.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.401 9.619 8.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.049 8.076 7.731 1.00 0.00 H new ATOM 122 N GLN A 12 2.430 5.833 3.353 1.00 0.00 N ATOM 123 CA GLN A 12 3.009 5.911 1.982 1.00 0.00 C ATOM 124 C GLN A 12 2.165 5.089 1.001 1.00 0.00 C ATOM 125 O GLN A 12 2.193 5.317 -0.192 1.00 0.00 O ATOM 126 CB GLN A 12 4.437 5.362 2.004 1.00 0.00 C ATOM 127 CG GLN A 12 5.430 6.524 2.054 1.00 0.00 C ATOM 128 CD GLN A 12 5.593 7.119 0.655 1.00 0.00 C ATOM 129 OE1 GLN A 12 4.954 8.097 0.320 1.00 0.00 O ATOM 130 NE2 GLN A 12 6.428 6.567 -0.183 1.00 0.00 N ATOM 0 H GLN A 12 3.031 5.396 4.052 1.00 0.00 H new ATOM 0 HA GLN A 12 3.015 6.952 1.658 1.00 0.00 H new ATOM 0 HB2 GLN A 12 4.575 4.714 2.869 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.618 4.753 1.118 1.00 0.00 H new ATOM 0 HG2 GLN A 12 5.077 7.288 2.746 1.00 0.00 H new ATOM 0 HG3 GLN A 12 6.393 6.177 2.427 1.00 0.00 H new ATOM 0 HE21 GLN A 12 6.964 5.746 0.098 1.00 0.00 H new ATOM 0 HE22 GLN A 12 6.544 6.957 -1.119 1.00 0.00 H new ATOM 139 N CYS A 13 1.424 4.129 1.484 1.00 0.00 N ATOM 140 CA CYS A 13 0.596 3.299 0.561 1.00 0.00 C ATOM 141 C CYS A 13 -0.884 3.419 0.935 1.00 0.00 C ATOM 142 O CYS A 13 -1.731 2.751 0.374 1.00 0.00 O ATOM 143 CB CYS A 13 1.032 1.835 0.668 1.00 0.00 C ATOM 144 SG CYS A 13 0.546 0.947 -0.833 1.00 0.00 S ATOM 0 H CYS A 13 1.356 3.884 2.472 1.00 0.00 H new ATOM 0 HA CYS A 13 0.735 3.651 -0.461 1.00 0.00 H new ATOM 0 HB2 CYS A 13 2.112 1.775 0.805 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.574 1.371 1.542 1.00 0.00 H new ATOM 149 N TYR A 14 -1.204 4.262 1.878 1.00 0.00 N ATOM 150 CA TYR A 14 -2.628 4.417 2.287 1.00 0.00 C ATOM 151 C TYR A 14 -3.409 5.192 1.217 1.00 0.00 C ATOM 152 O TYR A 14 -4.449 4.745 0.772 1.00 0.00 O ATOM 153 CB TYR A 14 -2.700 5.169 3.618 1.00 0.00 C ATOM 154 CG TYR A 14 -2.915 4.189 4.747 1.00 0.00 C ATOM 155 CD1 TYR A 14 -3.827 3.137 4.599 1.00 0.00 C ATOM 156 CD2 TYR A 14 -2.202 4.333 5.944 1.00 0.00 C ATOM 157 CE1 TYR A 14 -4.026 2.231 5.648 1.00 0.00 C ATOM 158 CE2 TYR A 14 -2.400 3.427 6.991 1.00 0.00 C ATOM 159 CZ TYR A 14 -3.312 2.377 6.844 1.00 0.00 C ATOM 160 OH TYR A 14 -3.508 1.484 7.879 1.00 0.00 O ATOM 0 H TYR A 14 -0.541 4.850 2.383 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.071 3.428 2.400 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.779 5.729 3.780 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.514 5.894 3.593 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -4.377 3.024 3.676 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.499 5.144 6.059 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -4.730 1.420 5.535 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -1.849 3.538 7.913 1.00 0.00 H new ATOM 0 HH TYR A 14 -2.934 1.728 8.635 1.00 0.00 H new ATOM 170 N PRO A 15 -2.895 6.336 0.842 1.00 0.00 N ATOM 171 CA PRO A 15 -3.537 7.198 -0.167 1.00 0.00 C ATOM 172 C PRO A 15 -3.301 6.650 -1.578 1.00 0.00 C ATOM 173 O PRO A 15 -4.122 6.808 -2.459 1.00 0.00 O ATOM 174 CB PRO A 15 -2.846 8.551 0.023 1.00 0.00 C ATOM 175 CG PRO A 15 -1.492 8.257 0.710 1.00 0.00 C ATOM 176 CD PRO A 15 -1.628 6.875 1.379 1.00 0.00 C ATOM 0 HA PRO A 15 -4.619 7.259 -0.050 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.695 9.048 -0.935 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.456 9.216 0.635 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.680 8.257 -0.018 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -1.258 9.024 1.449 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.785 6.229 1.134 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.660 6.960 2.465 1.00 0.00 H new ATOM 184 N HIS A 16 -2.188 6.006 -1.800 1.00 0.00 N ATOM 185 CA HIS A 16 -1.910 5.450 -3.153 1.00 0.00 C ATOM 186 C HIS A 16 -2.885 4.295 -3.428 1.00 0.00 C ATOM 187 O HIS A 16 -3.420 4.166 -4.510 1.00 0.00 O ATOM 188 CB HIS A 16 -0.440 4.977 -3.209 1.00 0.00 C ATOM 189 CG HIS A 16 -0.336 3.550 -3.689 1.00 0.00 C ATOM 190 ND1 HIS A 16 0.241 3.216 -4.905 1.00 0.00 N ATOM 191 CD2 HIS A 16 -0.732 2.363 -3.124 1.00 0.00 C ATOM 192 CE1 HIS A 16 0.174 1.877 -5.031 1.00 0.00 C ATOM 193 NE2 HIS A 16 -0.410 1.309 -3.973 1.00 0.00 N ATOM 0 H HIS A 16 -1.461 5.841 -1.104 1.00 0.00 H new ATOM 0 HA HIS A 16 -2.054 6.209 -3.922 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.128 5.628 -3.874 1.00 0.00 H new ATOM 0 HB3 HIS A 16 0.009 5.063 -2.219 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -1.220 2.263 -2.166 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.547 1.329 -5.884 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.583 0.315 -3.820 1.00 0.00 H new ATOM 201 N CYS A 17 -3.115 3.455 -2.455 1.00 0.00 N ATOM 202 CA CYS A 17 -4.050 2.314 -2.665 1.00 0.00 C ATOM 203 C CYS A 17 -5.476 2.841 -2.834 1.00 0.00 C ATOM 204 O CYS A 17 -6.202 2.425 -3.714 1.00 0.00 O ATOM 205 CB CYS A 17 -3.992 1.378 -1.458 1.00 0.00 C ATOM 206 SG CYS A 17 -2.696 0.141 -1.718 1.00 0.00 S ATOM 0 H CYS A 17 -2.697 3.510 -1.526 1.00 0.00 H new ATOM 0 HA CYS A 17 -3.758 1.769 -3.563 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.789 1.948 -0.551 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.955 0.888 -1.318 1.00 0.00 H new ATOM 211 N LYS A 18 -5.886 3.753 -1.994 1.00 0.00 N ATOM 212 CA LYS A 18 -7.268 4.300 -2.108 1.00 0.00 C ATOM 213 C LYS A 18 -7.508 4.795 -3.537 1.00 0.00 C ATOM 214 O LYS A 18 -8.597 4.689 -4.064 1.00 0.00 O ATOM 215 CB LYS A 18 -7.438 5.466 -1.132 1.00 0.00 C ATOM 216 CG LYS A 18 -8.928 5.696 -0.868 1.00 0.00 C ATOM 217 CD LYS A 18 -9.315 7.105 -1.320 1.00 0.00 C ATOM 218 CE LYS A 18 -10.735 7.089 -1.889 1.00 0.00 C ATOM 219 NZ LYS A 18 -10.971 8.337 -2.669 1.00 0.00 N ATOM 0 H LYS A 18 -5.325 4.142 -1.236 1.00 0.00 H new ATOM 0 HA LYS A 18 -7.987 3.516 -1.869 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.921 5.250 -0.197 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.987 6.369 -1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.522 4.955 -1.403 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.144 5.571 0.193 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.257 7.796 -0.479 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.614 7.461 -2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.873 6.217 -2.528 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.462 7.010 -1.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.936 8.327 -3.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.856 9.162 -2.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.286 8.394 -3.449 1.00 0.00 H new ATOM 233 N LYS A 19 -6.503 5.339 -4.166 1.00 0.00 N ATOM 234 CA LYS A 19 -6.681 5.845 -5.558 1.00 0.00 C ATOM 235 C LYS A 19 -6.654 4.674 -6.544 1.00 0.00 C ATOM 236 O LYS A 19 -7.254 4.725 -7.599 1.00 0.00 O ATOM 237 CB LYS A 19 -5.552 6.819 -5.896 1.00 0.00 C ATOM 238 CG LYS A 19 -5.702 8.086 -5.052 1.00 0.00 C ATOM 239 CD LYS A 19 -6.422 9.161 -5.868 1.00 0.00 C ATOM 240 CE LYS A 19 -7.747 9.515 -5.191 1.00 0.00 C ATOM 241 NZ LYS A 19 -7.787 10.977 -4.909 1.00 0.00 N ATOM 0 H LYS A 19 -5.567 5.455 -3.778 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.640 6.357 -5.633 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -4.586 6.353 -5.703 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -5.579 7.070 -6.956 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.264 7.866 -4.144 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -4.722 8.447 -4.741 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.796 10.049 -5.952 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.604 8.802 -6.881 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.582 9.235 -5.833 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.855 8.952 -4.264 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.688 11.217 -4.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.998 11.231 -4.280 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.702 11.505 -5.801 1.00 0.00 H new ATOM 255 N GLU A 20 -5.960 3.619 -6.212 1.00 0.00 N ATOM 256 CA GLU A 20 -5.895 2.451 -7.135 1.00 0.00 C ATOM 257 C GLU A 20 -7.265 1.775 -7.208 1.00 0.00 C ATOM 258 O GLU A 20 -7.829 1.609 -8.272 1.00 0.00 O ATOM 259 CB GLU A 20 -4.860 1.450 -6.617 1.00 0.00 C ATOM 260 CG GLU A 20 -4.396 0.554 -7.768 1.00 0.00 C ATOM 261 CD GLU A 20 -3.644 -0.653 -7.203 1.00 0.00 C ATOM 262 OE1 GLU A 20 -4.278 -1.474 -6.562 1.00 0.00 O ATOM 263 OE2 GLU A 20 -2.447 -0.736 -7.424 1.00 0.00 O ATOM 0 H GLU A 20 -5.436 3.516 -5.343 1.00 0.00 H new ATOM 0 HA GLU A 20 -5.608 2.792 -8.130 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.009 1.979 -6.188 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.292 0.843 -5.821 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -5.254 0.221 -8.352 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -3.750 1.116 -8.443 1.00 0.00 H new ATOM 270 N THR A 21 -7.806 1.378 -6.089 1.00 0.00 N ATOM 271 CA THR A 21 -9.138 0.709 -6.103 1.00 0.00 C ATOM 272 C THR A 21 -10.189 1.635 -5.484 1.00 0.00 C ATOM 273 O THR A 21 -11.261 1.818 -6.023 1.00 0.00 O ATOM 274 CB THR A 21 -9.067 -0.590 -5.296 1.00 0.00 C ATOM 275 OG1 THR A 21 -8.854 -0.282 -3.926 1.00 0.00 O ATOM 276 CG2 THR A 21 -7.915 -1.453 -5.813 1.00 0.00 C ATOM 0 H THR A 21 -7.384 1.488 -5.167 1.00 0.00 H new ATOM 0 HA THR A 21 -9.416 0.485 -7.133 1.00 0.00 H new ATOM 0 HB THR A 21 -10.003 -1.138 -5.405 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.497 -1.070 -3.465 1.00 0.00 H new ATOM 0 HG21 THR A 21 -7.866 -2.377 -5.237 1.00 0.00 H new ATOM 0 HG22 THR A 21 -8.080 -1.689 -6.864 1.00 0.00 H new ATOM 0 HG23 THR A 21 -6.977 -0.909 -5.706 1.00 0.00 H new ATOM 284 N GLY A 22 -9.891 2.217 -4.355 1.00 0.00 N ATOM 285 CA GLY A 22 -10.877 3.127 -3.705 1.00 0.00 C ATOM 286 C GLY A 22 -10.880 2.884 -2.195 1.00 0.00 C ATOM 287 O GLY A 22 -11.431 3.653 -1.433 1.00 0.00 O ATOM 0 H GLY A 22 -9.009 2.102 -3.855 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.623 4.166 -3.916 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.872 2.953 -4.114 1.00 0.00 H new ATOM 291 N TYR A 23 -10.269 1.817 -1.756 1.00 0.00 N ATOM 292 CA TYR A 23 -10.237 1.527 -0.296 1.00 0.00 C ATOM 293 C TYR A 23 -8.909 2.022 0.295 1.00 0.00 C ATOM 294 O TYR A 23 -7.854 1.605 -0.140 1.00 0.00 O ATOM 295 CB TYR A 23 -10.353 0.016 -0.078 1.00 0.00 C ATOM 296 CG TYR A 23 -11.798 -0.352 0.167 1.00 0.00 C ATOM 297 CD1 TYR A 23 -12.630 -0.681 -0.910 1.00 0.00 C ATOM 298 CD2 TYR A 23 -12.304 -0.363 1.472 1.00 0.00 C ATOM 299 CE1 TYR A 23 -13.969 -1.023 -0.681 1.00 0.00 C ATOM 300 CE2 TYR A 23 -13.643 -0.705 1.701 1.00 0.00 C ATOM 301 CZ TYR A 23 -14.475 -1.034 0.625 1.00 0.00 C ATOM 302 OH TYR A 23 -15.794 -1.372 0.852 1.00 0.00 O ATOM 0 H TYR A 23 -9.791 1.135 -2.345 1.00 0.00 H new ATOM 0 HA TYR A 23 -11.067 2.035 0.194 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -9.974 -0.517 -0.950 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -9.741 -0.287 0.772 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -12.240 -0.671 -1.917 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -11.662 -0.108 2.302 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -14.611 -1.278 -1.511 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -14.033 -0.715 2.708 1.00 0.00 H new ATOM 0 HH TYR A 23 -15.982 -1.331 1.813 1.00 0.00 H new ATOM 312 N PRO A 24 -8.997 2.901 1.266 1.00 0.00 N ATOM 313 CA PRO A 24 -7.809 3.468 1.932 1.00 0.00 C ATOM 314 C PRO A 24 -7.262 2.498 2.987 1.00 0.00 C ATOM 315 O PRO A 24 -6.894 2.895 4.075 1.00 0.00 O ATOM 316 CB PRO A 24 -8.349 4.737 2.598 1.00 0.00 C ATOM 317 CG PRO A 24 -9.873 4.528 2.769 1.00 0.00 C ATOM 318 CD PRO A 24 -10.280 3.415 1.784 1.00 0.00 C ATOM 0 HA PRO A 24 -6.987 3.661 1.243 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -7.869 4.903 3.563 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -8.144 5.614 1.985 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.112 4.244 3.794 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.416 5.449 2.558 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -10.851 2.631 2.283 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.906 3.804 0.981 1.00 0.00 H new ATOM 326 N ASN A 25 -7.203 1.230 2.677 1.00 0.00 N ATOM 327 CA ASN A 25 -6.679 0.246 3.665 1.00 0.00 C ATOM 328 C ASN A 25 -5.679 -0.685 2.976 1.00 0.00 C ATOM 329 O ASN A 25 -6.051 -1.648 2.334 1.00 0.00 O ATOM 330 CB ASN A 25 -7.840 -0.579 4.226 1.00 0.00 C ATOM 331 CG ASN A 25 -8.039 -0.240 5.704 1.00 0.00 C ATOM 332 OD1 ASN A 25 -8.630 0.770 6.032 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.568 -1.045 6.616 1.00 0.00 N ATOM 0 H ASN A 25 -7.495 0.835 1.783 1.00 0.00 H new ATOM 0 HA ASN A 25 -6.182 0.776 4.478 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.752 -0.369 3.668 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.633 -1.643 4.111 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.696 -0.827 7.604 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.072 -1.893 6.341 1.00 0.00 H new ATOM 340 N ALA A 26 -4.409 -0.404 3.100 1.00 0.00 N ATOM 341 CA ALA A 26 -3.386 -1.271 2.450 1.00 0.00 C ATOM 342 C ALA A 26 -2.190 -1.446 3.388 1.00 0.00 C ATOM 343 O ALA A 26 -2.193 -0.975 4.508 1.00 0.00 O ATOM 344 CB ALA A 26 -2.920 -0.615 1.150 1.00 0.00 C ATOM 0 H ALA A 26 -4.037 0.388 3.623 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.821 -2.247 2.233 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -2.171 -1.247 0.672 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.771 -0.490 0.480 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.485 0.360 1.370 1.00 0.00 H new ATOM 350 N LYS A 27 -1.165 -2.121 2.941 1.00 0.00 N ATOM 351 CA LYS A 27 0.030 -2.324 3.810 1.00 0.00 C ATOM 352 C LYS A 27 1.297 -2.346 2.953 1.00 0.00 C ATOM 353 O LYS A 27 1.264 -2.672 1.783 1.00 0.00 O ATOM 354 CB LYS A 27 -0.105 -3.653 4.556 1.00 0.00 C ATOM 355 CG LYS A 27 -0.577 -3.390 5.987 1.00 0.00 C ATOM 356 CD LYS A 27 -2.105 -3.312 6.014 1.00 0.00 C ATOM 357 CE LYS A 27 -2.646 -4.243 7.101 1.00 0.00 C ATOM 358 NZ LYS A 27 -2.655 -3.527 8.408 1.00 0.00 N ATOM 0 H LYS A 27 -1.104 -2.540 2.013 1.00 0.00 H new ATOM 0 HA LYS A 27 0.097 -1.506 4.528 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.815 -4.301 4.041 1.00 0.00 H new ATOM 0 HB3 LYS A 27 0.852 -4.174 4.568 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -0.231 -4.185 6.647 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.148 -2.459 6.357 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -2.424 -2.288 6.206 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -2.511 -3.595 5.043 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -3.654 -4.570 6.846 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -2.028 -5.138 7.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -3.023 -4.159 9.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -1.687 -3.236 8.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -3.262 -2.685 8.339 1.00 0.00 H new ATOM 372 N CYS A 28 2.418 -2.001 3.530 1.00 0.00 N ATOM 373 CA CYS A 28 3.694 -2.000 2.758 1.00 0.00 C ATOM 374 C CYS A 28 4.628 -3.070 3.328 1.00 0.00 C ATOM 375 O CYS A 28 5.393 -2.814 4.237 1.00 0.00 O ATOM 376 CB CYS A 28 4.364 -0.631 2.882 1.00 0.00 C ATOM 377 SG CYS A 28 4.615 0.083 1.237 1.00 0.00 S ATOM 0 H CYS A 28 2.504 -1.719 4.506 1.00 0.00 H new ATOM 0 HA CYS A 28 3.486 -2.211 1.709 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.745 0.033 3.486 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.321 -0.730 3.395 1.00 0.00 H new ATOM 382 N MET A 29 4.574 -4.264 2.806 1.00 0.00 N ATOM 383 CA MET A 29 5.462 -5.341 3.329 1.00 0.00 C ATOM 384 C MET A 29 6.491 -5.722 2.262 1.00 0.00 C ATOM 385 O MET A 29 6.162 -5.918 1.109 1.00 0.00 O ATOM 386 CB MET A 29 4.620 -6.568 3.684 1.00 0.00 C ATOM 387 CG MET A 29 3.943 -6.347 5.038 1.00 0.00 C ATOM 388 SD MET A 29 3.076 -7.857 5.532 1.00 0.00 S ATOM 389 CE MET A 29 2.736 -7.374 7.242 1.00 0.00 C ATOM 0 H MET A 29 3.956 -4.540 2.043 1.00 0.00 H new ATOM 0 HA MET A 29 5.979 -4.983 4.219 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.869 -6.742 2.914 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.250 -7.457 3.721 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.686 -6.079 5.789 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.241 -5.516 4.974 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.196 -8.176 7.746 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.676 -7.188 7.761 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.131 -6.467 7.251 1.00 0.00 H new ATOM 399 N ASN A 30 7.735 -5.832 2.641 1.00 0.00 N ATOM 400 CA ASN A 30 8.786 -6.204 1.653 1.00 0.00 C ATOM 401 C ASN A 30 8.707 -5.271 0.444 1.00 0.00 C ATOM 402 O ASN A 30 8.549 -5.708 -0.680 1.00 0.00 O ATOM 403 CB ASN A 30 8.566 -7.648 1.196 1.00 0.00 C ATOM 404 CG ASN A 30 9.897 -8.402 1.224 1.00 0.00 C ATOM 405 OD1 ASN A 30 10.861 -7.936 1.797 1.00 0.00 O ATOM 406 ND2 ASN A 30 9.990 -9.556 0.624 1.00 0.00 N ATOM 0 H ASN A 30 8.069 -5.680 3.593 1.00 0.00 H new ATOM 0 HA ASN A 30 9.768 -6.113 2.117 1.00 0.00 H new ATOM 0 HB2 ASN A 30 7.844 -8.140 1.847 1.00 0.00 H new ATOM 0 HB3 ASN A 30 8.149 -7.662 0.189 1.00 0.00 H new ATOM 0 HD21 ASN A 30 10.872 -10.067 0.636 1.00 0.00 H new ATOM 0 HD22 ASN A 30 9.180 -9.947 0.143 1.00 0.00 H new ATOM 413 N ARG A 31 8.818 -3.989 0.661 1.00 0.00 N ATOM 414 CA ARG A 31 8.751 -3.033 -0.480 1.00 0.00 C ATOM 415 C ARG A 31 7.597 -3.425 -1.406 1.00 0.00 C ATOM 416 O ARG A 31 7.664 -3.249 -2.606 1.00 0.00 O ATOM 417 CB ARG A 31 10.068 -3.077 -1.261 1.00 0.00 C ATOM 418 CG ARG A 31 11.240 -3.143 -0.281 1.00 0.00 C ATOM 419 CD ARG A 31 12.051 -4.415 -0.539 1.00 0.00 C ATOM 420 NE ARG A 31 13.356 -4.325 0.172 1.00 0.00 N ATOM 421 CZ ARG A 31 14.419 -4.878 -0.342 1.00 0.00 C ATOM 422 NH1 ARG A 31 14.753 -4.624 -1.579 1.00 0.00 N ATOM 423 NH2 ARG A 31 15.150 -5.683 0.379 1.00 0.00 N ATOM 0 H ARG A 31 8.952 -3.563 1.578 1.00 0.00 H new ATOM 0 HA ARG A 31 8.587 -2.025 -0.100 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.083 -3.944 -1.921 1.00 0.00 H new ATOM 0 HB3 ARG A 31 10.158 -2.194 -1.893 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.875 -2.265 -0.397 1.00 0.00 H new ATOM 0 HG3 ARG A 31 10.871 -3.136 0.745 1.00 0.00 H new ATOM 0 HD2 ARG A 31 11.497 -5.288 -0.195 1.00 0.00 H new ATOM 0 HD3 ARG A 31 12.216 -4.543 -1.609 1.00 0.00 H new ATOM 0 HE ARG A 31 13.419 -3.830 1.062 1.00 0.00 H new ATOM 0 HH11 ARG A 31 14.182 -3.993 -2.142 1.00 0.00 H new ATOM 0 HH12 ARG A 31 15.584 -5.056 -1.982 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.890 -5.880 1.345 1.00 0.00 H new ATOM 0 HH22 ARG A 31 15.981 -6.115 -0.024 1.00 0.00 H new ATOM 437 N LYS A 32 6.539 -3.952 -0.855 1.00 0.00 N ATOM 438 CA LYS A 32 5.379 -4.355 -1.700 1.00 0.00 C ATOM 439 C LYS A 32 4.108 -3.693 -1.162 1.00 0.00 C ATOM 440 O LYS A 32 3.923 -3.564 0.031 1.00 0.00 O ATOM 441 CB LYS A 32 5.221 -5.876 -1.660 1.00 0.00 C ATOM 442 CG LYS A 32 4.701 -6.373 -3.011 1.00 0.00 C ATOM 443 CD LYS A 32 4.962 -7.875 -3.137 1.00 0.00 C ATOM 444 CE LYS A 32 5.700 -8.155 -4.447 1.00 0.00 C ATOM 445 NZ LYS A 32 5.138 -9.380 -5.084 1.00 0.00 N ATOM 0 H LYS A 32 6.427 -4.121 0.145 1.00 0.00 H new ATOM 0 HA LYS A 32 5.548 -4.037 -2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.178 -6.345 -1.432 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.530 -6.159 -0.866 1.00 0.00 H new ATOM 0 HG2 LYS A 32 3.634 -6.170 -3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 32 5.195 -5.838 -3.822 1.00 0.00 H new ATOM 0 HD2 LYS A 32 5.554 -8.224 -2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.020 -8.422 -3.114 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.601 -7.304 -5.121 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.765 -8.288 -4.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 5.640 -9.570 -5.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.254 -10.190 -4.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.127 -9.236 -5.281 1.00 0.00 H new ATOM 459 N CYS A 33 3.231 -3.273 -2.032 1.00 0.00 N ATOM 460 CA CYS A 33 1.975 -2.620 -1.566 1.00 0.00 C ATOM 461 C CYS A 33 0.805 -3.592 -1.723 1.00 0.00 C ATOM 462 O CYS A 33 0.751 -4.369 -2.656 1.00 0.00 O ATOM 463 CB CYS A 33 1.712 -1.365 -2.400 1.00 0.00 C ATOM 464 SG CYS A 33 2.258 0.096 -1.483 1.00 0.00 S ATOM 0 H CYS A 33 3.330 -3.354 -3.044 1.00 0.00 H new ATOM 0 HA CYS A 33 2.078 -2.343 -0.517 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.242 -1.430 -3.350 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.650 -1.286 -2.632 1.00 0.00 H new ATOM 469 N LYS A 34 -0.132 -3.555 -0.816 1.00 0.00 N ATOM 470 CA LYS A 34 -1.300 -4.474 -0.911 1.00 0.00 C ATOM 471 C LYS A 34 -2.574 -3.718 -0.525 1.00 0.00 C ATOM 472 O LYS A 34 -2.791 -3.399 0.628 1.00 0.00 O ATOM 473 CB LYS A 34 -1.098 -5.655 0.040 1.00 0.00 C ATOM 474 CG LYS A 34 -1.314 -6.966 -0.721 1.00 0.00 C ATOM 475 CD LYS A 34 -0.702 -8.122 0.071 1.00 0.00 C ATOM 476 CE LYS A 34 -1.668 -8.549 1.178 1.00 0.00 C ATOM 477 NZ LYS A 34 -1.755 -10.036 1.214 1.00 0.00 N ATOM 0 H LYS A 34 -0.139 -2.927 -0.012 1.00 0.00 H new ATOM 0 HA LYS A 34 -1.392 -4.843 -1.932 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -0.093 -5.628 0.462 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.796 -5.587 0.874 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -2.379 -7.139 -0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -0.857 -6.905 -1.709 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -0.497 -8.963 -0.592 1.00 0.00 H new ATOM 0 HD3 LYS A 34 0.251 -7.817 0.503 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -1.325 -8.171 2.141 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -2.654 -8.120 1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -2.411 -10.327 1.966 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -2.101 -10.386 0.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -0.813 -10.434 1.403 1.00 0.00 H new ATOM 491 N CYS A 35 -3.415 -3.428 -1.479 1.00 0.00 N ATOM 492 CA CYS A 35 -4.673 -2.691 -1.167 1.00 0.00 C ATOM 493 C CYS A 35 -5.820 -3.689 -1.003 1.00 0.00 C ATOM 494 O CYS A 35 -5.959 -4.620 -1.772 1.00 0.00 O ATOM 495 CB CYS A 35 -5.008 -1.723 -2.310 1.00 0.00 C ATOM 496 SG CYS A 35 -3.483 -1.122 -3.083 1.00 0.00 S ATOM 0 H CYS A 35 -3.286 -3.669 -2.462 1.00 0.00 H new ATOM 0 HA CYS A 35 -4.537 -2.128 -0.244 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -5.628 -2.225 -3.053 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.587 -0.882 -1.927 1.00 0.00 H new ATOM 501 N PHE A 36 -6.644 -3.504 -0.008 1.00 0.00 N ATOM 502 CA PHE A 36 -7.782 -4.442 0.200 1.00 0.00 C ATOM 503 C PHE A 36 -8.798 -4.266 -0.929 1.00 0.00 C ATOM 504 O PHE A 36 -9.189 -5.215 -1.580 1.00 0.00 O ATOM 505 CB PHE A 36 -8.453 -4.142 1.541 1.00 0.00 C ATOM 506 CG PHE A 36 -7.967 -5.124 2.579 1.00 0.00 C ATOM 507 CD1 PHE A 36 -7.969 -6.496 2.299 1.00 0.00 C ATOM 508 CD2 PHE A 36 -7.516 -4.663 3.821 1.00 0.00 C ATOM 509 CE1 PHE A 36 -7.520 -7.407 3.262 1.00 0.00 C ATOM 510 CE2 PHE A 36 -7.067 -5.575 4.784 1.00 0.00 C ATOM 511 CZ PHE A 36 -7.069 -6.946 4.505 1.00 0.00 C ATOM 0 H PHE A 36 -6.578 -2.744 0.669 1.00 0.00 H new ATOM 0 HA PHE A 36 -7.412 -5.467 0.201 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -8.225 -3.123 1.854 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.536 -4.209 1.441 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -8.317 -6.851 1.340 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -7.514 -3.605 4.037 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -7.521 -8.465 3.046 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -6.719 -5.220 5.743 1.00 0.00 H new ATOM 0 HZ PHE A 36 -6.723 -7.649 5.248 1.00 0.00 H new ATOM 521 N GLY A 37 -9.230 -3.058 -1.167 1.00 0.00 N ATOM 522 CA GLY A 37 -10.221 -2.821 -2.254 1.00 0.00 C ATOM 523 C GLY A 37 -11.509 -3.585 -1.951 1.00 0.00 C ATOM 524 O GLY A 37 -12.365 -3.742 -2.799 1.00 0.00 O ATOM 0 H GLY A 37 -8.939 -2.225 -0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.431 -1.755 -2.342 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.811 -3.145 -3.210 1.00 0.00 H new ATOM 528 N ARG A 38 -11.656 -4.064 -0.746 1.00 0.00 N ATOM 529 CA ARG A 38 -12.890 -4.818 -0.387 1.00 0.00 C ATOM 530 C ARG A 38 -12.711 -5.463 0.988 1.00 0.00 C ATOM 531 O ARG A 38 -11.585 -5.512 1.455 1.00 0.00 O ATOM 532 CB ARG A 38 -13.145 -5.908 -1.431 1.00 0.00 C ATOM 533 CG ARG A 38 -11.829 -6.618 -1.760 1.00 0.00 C ATOM 534 CD ARG A 38 -12.079 -7.688 -2.827 1.00 0.00 C ATOM 535 NE ARG A 38 -12.852 -8.813 -2.228 1.00 0.00 N ATOM 536 CZ ARG A 38 -13.180 -9.842 -2.960 1.00 0.00 C ATOM 537 NH1 ARG A 38 -12.271 -10.461 -3.663 1.00 0.00 N ATOM 538 NH2 ARG A 38 -14.418 -10.254 -2.988 1.00 0.00 N ATOM 539 OXT ARG A 38 -13.702 -5.898 1.551 1.00 0.00 O ATOM 0 H ARG A 38 -10.974 -3.966 0.006 1.00 0.00 H new ATOM 0 HA ARG A 38 -13.738 -4.134 -0.361 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -13.873 -6.626 -1.053 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.570 -5.469 -2.334 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -11.094 -5.897 -2.118 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -11.415 -7.075 -0.861 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -12.629 -7.260 -3.665 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -11.131 -8.053 -3.221 1.00 0.00 H new ATOM 0 HE ARG A 38 -13.125 -8.778 -1.246 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -11.303 -10.140 -3.640 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -12.529 -11.265 -4.235 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -15.129 -9.772 -2.438 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -14.675 -11.058 -3.560 1.00 0.00 H new TER 553 ARG A 38