USER MOD reduce.3.24.130724 H: found=0, std=0, add=461, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 461 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 12 TYR OH : rot -88:sc= 0.511 USER MOD Set 1.2: A 65 TYR OH : rot -34:sc= 0.58 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 39:sc= 0.0282 USER MOD Single : A 3 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 4 THR OG1 : rot 10:sc= 0.91 USER MOD Single : A 8 SER OG : rot 23:sc= 0.808 USER MOD Single : A 13 GLN : amide:sc= -1.46 K(o=-1.5,f=-7.8!) USER MOD Single : A 16 GLN : amide:sc= -1.3 K(o=-1.3,f=0) USER MOD Single : A 30 SER OG : rot 52:sc= 1.25 USER MOD Single : A 35 ASN : amide:sc= -1.54 K(o=-1.5,f=-0.36) USER MOD Single : A 37 HIS : no HE2:sc= -2.98 K(o=-3,f=-6.4!) USER MOD Single : A 39 THR OG1 : rot 180:sc= 0 USER MOD Single : A 53 TYR OH : rot 127:sc= -0.0663 USER MOD Single : A 54 SER OG : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0171 USER MOD Single : A 57 GLN : amide:sc= -0.0536 K(o=-0.054,f=-1.1!) USER MOD Single : A 60 THR OG1 : rot 63:sc= 0.692 USER MOD Single : A 61 THR OG1 : rot -100:sc= -4.11! USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -22.380 -14.912 -2.808 1.00 0.00 N ATOM 2 CA GLY A 1 -21.402 -14.302 -3.751 1.00 0.00 C ATOM 3 C GLY A 1 -20.960 -12.919 -3.313 1.00 0.00 C ATOM 4 O GLY A 1 -21.288 -11.923 -3.957 1.00 0.00 O ATOM 0 H1 GLY A 1 -22.651 -15.856 -3.151 1.00 0.00 H new ATOM 0 H2 GLY A 1 -21.947 -14.997 -1.866 1.00 0.00 H new ATOM 0 H3 GLY A 1 -23.226 -14.310 -2.747 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.529 -14.950 -3.834 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.849 -14.240 -4.743 1.00 0.00 H new ATOM 10 N SER A 2 -20.213 -12.859 -2.215 1.00 0.00 N ATOM 11 CA SER A 2 -19.725 -11.588 -1.692 1.00 0.00 C ATOM 12 C SER A 2 -18.656 -11.811 -0.627 1.00 0.00 C ATOM 13 O SER A 2 -18.842 -12.604 0.296 1.00 0.00 O ATOM 14 CB SER A 2 -20.882 -10.776 -1.108 1.00 0.00 C ATOM 15 OG SER A 2 -21.571 -11.513 -0.112 1.00 0.00 O ATOM 0 H SER A 2 -19.933 -13.675 -1.671 1.00 0.00 H new ATOM 0 HA SER A 2 -19.279 -11.032 -2.516 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.500 -9.849 -0.680 1.00 0.00 H new ATOM 0 HB3 SER A 2 -21.574 -10.499 -1.903 1.00 0.00 H new ATOM 0 HG SER A 2 -20.926 -12.021 0.423 1.00 0.00 H new ATOM 21 N HIS A 3 -17.538 -11.107 -0.763 1.00 0.00 N ATOM 22 CA HIS A 3 -16.438 -11.228 0.188 1.00 0.00 C ATOM 23 C HIS A 3 -15.888 -9.855 0.561 1.00 0.00 C ATOM 24 O HIS A 3 -16.391 -8.829 0.103 1.00 0.00 O ATOM 25 CB HIS A 3 -15.322 -12.095 -0.398 1.00 0.00 C ATOM 26 CG HIS A 3 -15.526 -13.562 -0.179 1.00 0.00 C ATOM 27 ND1 HIS A 3 -15.802 -14.445 -1.202 1.00 0.00 N ATOM 28 CD2 HIS A 3 -15.491 -14.302 0.955 1.00 0.00 C ATOM 29 CE1 HIS A 3 -15.929 -15.663 -0.707 1.00 0.00 C ATOM 30 NE2 HIS A 3 -15.744 -15.603 0.598 1.00 0.00 N ATOM 0 H HIS A 3 -17.369 -10.447 -1.522 1.00 0.00 H new ATOM 0 HA HIS A 3 -16.822 -11.703 1.091 1.00 0.00 H new ATOM 0 HB2 HIS A 3 -15.248 -11.903 -1.468 1.00 0.00 H new ATOM 0 HB3 HIS A 3 -14.372 -11.798 0.046 1.00 0.00 H new ATOM 0 HD2 HIS A 3 -15.300 -13.937 1.953 1.00 0.00 H new ATOM 0 HE1 HIS A 3 -16.147 -16.556 -1.274 1.00 0.00 H new ATOM 0 HE2 HIS A 3 -15.783 -16.396 1.239 1.00 0.00 H new ATOM 39 N THR A 4 -14.853 -9.845 1.394 1.00 0.00 N ATOM 40 CA THR A 4 -14.234 -8.599 1.828 1.00 0.00 C ATOM 41 C THR A 4 -13.463 -7.946 0.681 1.00 0.00 C ATOM 42 O THR A 4 -12.473 -8.498 0.199 1.00 0.00 O ATOM 43 CB THR A 4 -13.292 -8.859 3.005 1.00 0.00 C ATOM 44 OG1 THR A 4 -12.142 -9.569 2.579 1.00 0.00 O ATOM 45 CG2 THR A 4 -13.935 -9.654 4.121 1.00 0.00 C ATOM 0 H THR A 4 -14.425 -10.686 1.782 1.00 0.00 H new ATOM 0 HA THR A 4 -15.025 -7.919 2.145 1.00 0.00 H new ATOM 0 HB THR A 4 -13.028 -7.873 3.388 1.00 0.00 H new ATOM 0 HG1 THR A 4 -12.120 -9.598 1.600 1.00 0.00 H new ATOM 0 HG21 THR A 4 -13.213 -9.803 4.924 1.00 0.00 H new ATOM 0 HG22 THR A 4 -14.798 -9.110 4.505 1.00 0.00 H new ATOM 0 HG23 THR A 4 -14.258 -10.622 3.739 1.00 0.00 H new ATOM 53 N PRO A 5 -13.904 -6.759 0.223 1.00 0.00 N ATOM 54 CA PRO A 5 -13.241 -6.044 -0.874 1.00 0.00 C ATOM 55 C PRO A 5 -11.769 -5.775 -0.583 1.00 0.00 C ATOM 56 O PRO A 5 -11.183 -6.378 0.317 1.00 0.00 O ATOM 57 CB PRO A 5 -14.016 -4.725 -0.968 1.00 0.00 C ATOM 58 CG PRO A 5 -15.338 -5.012 -0.347 1.00 0.00 C ATOM 59 CD PRO A 5 -15.075 -6.024 0.731 1.00 0.00 C ATOM 0 HA PRO A 5 -13.250 -6.623 -1.797 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -13.498 -3.924 -0.441 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -14.127 -4.405 -2.004 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -15.780 -4.106 0.067 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -16.040 -5.401 -1.085 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -14.867 -5.547 1.689 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -15.930 -6.683 0.882 1.00 0.00 H new ATOM 67 N ASP A 6 -11.176 -4.864 -1.348 1.00 0.00 N ATOM 68 CA ASP A 6 -9.768 -4.514 -1.168 1.00 0.00 C ATOM 69 C ASP A 6 -9.631 -3.154 -0.492 1.00 0.00 C ATOM 70 O ASP A 6 -10.482 -2.279 -0.657 1.00 0.00 O ATOM 71 CB ASP A 6 -9.049 -4.499 -2.518 1.00 0.00 C ATOM 72 CG ASP A 6 -9.644 -3.490 -3.480 1.00 0.00 C ATOM 73 OD1 ASP A 6 -10.805 -3.081 -3.269 1.00 0.00 O ATOM 74 OD2 ASP A 6 -8.948 -3.107 -4.444 1.00 0.00 O ATOM 0 H ASP A 6 -11.645 -4.355 -2.097 1.00 0.00 H new ATOM 0 HA ASP A 6 -9.309 -5.268 -0.528 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -7.995 -4.270 -2.362 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -9.097 -5.493 -2.963 1.00 0.00 H new ATOM 79 N GLU A 7 -8.556 -2.983 0.271 1.00 0.00 N ATOM 80 CA GLU A 7 -8.313 -1.722 0.976 1.00 0.00 C ATOM 81 C GLU A 7 -6.845 -1.314 0.879 1.00 0.00 C ATOM 82 O GLU A 7 -5.959 -2.166 0.830 1.00 0.00 O ATOM 83 CB GLU A 7 -8.720 -1.851 2.445 1.00 0.00 C ATOM 84 CG GLU A 7 -8.091 -3.043 3.148 1.00 0.00 C ATOM 85 CD GLU A 7 -7.492 -2.679 4.492 1.00 0.00 C ATOM 86 OE1 GLU A 7 -6.729 -1.692 4.555 1.00 0.00 O ATOM 87 OE2 GLU A 7 -7.786 -3.381 5.483 1.00 0.00 O ATOM 0 H GLU A 7 -7.841 -3.695 0.419 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.917 -0.949 0.502 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -8.440 -0.939 2.972 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -9.805 -1.934 2.507 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -8.846 -3.817 3.289 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -7.314 -3.467 2.511 1.00 0.00 H new ATOM 94 N SER A 8 -6.593 -0.006 0.848 1.00 0.00 N ATOM 95 CA SER A 8 -5.223 0.499 0.752 1.00 0.00 C ATOM 96 C SER A 8 -4.938 1.579 1.798 1.00 0.00 C ATOM 97 O SER A 8 -5.848 2.252 2.297 1.00 0.00 O ATOM 98 CB SER A 8 -4.958 1.048 -0.652 1.00 0.00 C ATOM 99 OG SER A 8 -3.613 1.471 -0.789 1.00 0.00 O ATOM 0 H SER A 8 -7.311 0.717 0.887 1.00 0.00 H new ATOM 0 HA SER A 8 -4.552 -0.338 0.948 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.178 0.280 -1.394 1.00 0.00 H new ATOM 0 HB3 SER A 8 -5.628 1.885 -0.851 1.00 0.00 H new ATOM 0 HG SER A 8 -3.057 1.012 -0.126 1.00 0.00 H new ATOM 105 N PHE A 9 -3.657 1.730 2.122 1.00 0.00 N ATOM 106 CA PHE A 9 -3.208 2.710 3.100 1.00 0.00 C ATOM 107 C PHE A 9 -1.926 3.375 2.622 1.00 0.00 C ATOM 108 O PHE A 9 -1.024 2.712 2.103 1.00 0.00 O ATOM 109 CB PHE A 9 -2.974 2.038 4.455 1.00 0.00 C ATOM 110 CG PHE A 9 -2.416 0.651 4.337 1.00 0.00 C ATOM 111 CD1 PHE A 9 -3.212 -0.392 3.891 1.00 0.00 C ATOM 112 CD2 PHE A 9 -1.094 0.393 4.658 1.00 0.00 C ATOM 113 CE1 PHE A 9 -2.700 -1.667 3.767 1.00 0.00 C ATOM 114 CE2 PHE A 9 -0.577 -0.882 4.538 1.00 0.00 C ATOM 115 CZ PHE A 9 -1.382 -1.912 4.091 1.00 0.00 C ATOM 0 H PHE A 9 -2.904 1.176 1.714 1.00 0.00 H new ATOM 0 HA PHE A 9 -3.981 3.470 3.213 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.290 2.649 5.043 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -3.916 1.999 5.001 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -4.245 -0.205 3.638 1.00 0.00 H new ATOM 0 HD2 PHE A 9 -0.461 1.196 5.005 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.330 -2.471 3.417 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.455 -1.074 4.793 1.00 0.00 H new ATOM 0 HZ PHE A 9 -0.979 -2.909 3.995 1.00 0.00 H new ATOM 125 N LEU A 10 -1.851 4.685 2.801 1.00 0.00 N ATOM 126 CA LEU A 10 -0.675 5.441 2.394 1.00 0.00 C ATOM 127 C LEU A 10 0.264 5.609 3.582 1.00 0.00 C ATOM 128 O LEU A 10 -0.170 5.971 4.675 1.00 0.00 O ATOM 129 CB LEU A 10 -1.094 6.802 1.834 1.00 0.00 C ATOM 130 CG LEU A 10 -0.475 7.154 0.480 1.00 0.00 C ATOM 131 CD1 LEU A 10 -1.482 7.880 -0.398 1.00 0.00 C ATOM 132 CD2 LEU A 10 0.777 7.998 0.671 1.00 0.00 C ATOM 0 H LEU A 10 -2.589 5.247 3.225 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.149 4.897 1.610 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.180 6.822 1.738 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -0.824 7.575 2.554 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.193 6.228 -0.020 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.022 8.121 -1.356 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.349 7.240 -0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.798 8.800 0.095 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.205 8.240 -0.302 1.00 0.00 H new ATOM 0 HD22 LEU A 10 0.519 8.919 1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.506 7.440 1.259 1.00 0.00 H new ATOM 144 N CYS A 11 1.547 5.322 3.376 1.00 0.00 N ATOM 145 CA CYS A 11 2.525 5.423 4.456 1.00 0.00 C ATOM 146 C CYS A 11 3.544 6.525 4.200 1.00 0.00 C ATOM 147 O CYS A 11 3.802 6.913 3.058 1.00 0.00 O ATOM 148 CB CYS A 11 3.225 4.084 4.669 1.00 0.00 C ATOM 149 SG CYS A 11 2.124 2.783 5.322 1.00 0.00 S ATOM 0 H CYS A 11 1.931 5.021 2.480 1.00 0.00 H new ATOM 0 HA CYS A 11 1.983 5.687 5.364 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.648 3.749 3.722 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.058 4.224 5.358 1.00 0.00 H new ATOM 154 N TYR A 12 4.096 7.035 5.294 1.00 0.00 N ATOM 155 CA TYR A 12 5.069 8.119 5.253 1.00 0.00 C ATOM 156 C TYR A 12 6.350 7.747 5.986 1.00 0.00 C ATOM 157 O TYR A 12 6.306 7.308 7.131 1.00 0.00 O ATOM 158 CB TYR A 12 4.460 9.339 5.938 1.00 0.00 C ATOM 159 CG TYR A 12 5.113 10.649 5.574 1.00 0.00 C ATOM 160 CD1 TYR A 12 5.014 11.173 4.292 1.00 0.00 C ATOM 161 CD2 TYR A 12 5.826 11.363 6.525 1.00 0.00 C ATOM 162 CE1 TYR A 12 5.611 12.376 3.968 1.00 0.00 C ATOM 163 CE2 TYR A 12 6.425 12.568 6.211 1.00 0.00 C ATOM 164 CZ TYR A 12 6.315 13.070 4.931 1.00 0.00 C ATOM 165 OH TYR A 12 6.910 14.269 4.613 1.00 0.00 O ATOM 0 H TYR A 12 3.881 6.708 6.236 1.00 0.00 H new ATOM 0 HA TYR A 12 5.314 8.324 4.211 1.00 0.00 H new ATOM 0 HB2 TYR A 12 3.401 9.392 5.684 1.00 0.00 H new ATOM 0 HB3 TYR A 12 4.523 9.203 7.018 1.00 0.00 H new ATOM 0 HD1 TYR A 12 4.462 10.632 3.537 1.00 0.00 H new ATOM 0 HD2 TYR A 12 5.915 10.971 7.527 1.00 0.00 H new ATOM 0 HE1 TYR A 12 5.527 12.771 2.966 1.00 0.00 H new ATOM 0 HE2 TYR A 12 6.976 13.113 6.963 1.00 0.00 H new ATOM 0 HH TYR A 12 7.811 14.105 4.265 1.00 0.00 H new ATOM 175 N GLN A 13 7.488 7.961 5.338 1.00 0.00 N ATOM 176 CA GLN A 13 8.782 7.683 5.948 1.00 0.00 C ATOM 177 C GLN A 13 9.714 8.863 5.701 1.00 0.00 C ATOM 178 O GLN A 13 9.716 9.436 4.610 1.00 0.00 O ATOM 179 CB GLN A 13 9.403 6.390 5.393 1.00 0.00 C ATOM 180 CG GLN A 13 8.748 5.865 4.121 1.00 0.00 C ATOM 181 CD GLN A 13 7.830 4.687 4.382 1.00 0.00 C ATOM 182 OE1 GLN A 13 8.124 3.827 5.212 1.00 0.00 O ATOM 183 NE2 GLN A 13 6.709 4.642 3.671 1.00 0.00 N ATOM 0 H GLN A 13 7.541 8.327 4.387 1.00 0.00 H new ATOM 0 HA GLN A 13 8.637 7.541 7.019 1.00 0.00 H new ATOM 0 HB2 GLN A 13 10.460 6.566 5.195 1.00 0.00 H new ATOM 0 HB3 GLN A 13 9.347 5.618 6.160 1.00 0.00 H new ATOM 0 HG2 GLN A 13 8.179 6.668 3.652 1.00 0.00 H new ATOM 0 HG3 GLN A 13 9.522 5.568 3.414 1.00 0.00 H new ATOM 0 HE21 GLN A 13 6.505 5.377 2.993 1.00 0.00 H new ATOM 0 HE22 GLN A 13 6.052 3.873 3.803 1.00 0.00 H new ATOM 192 N PRO A 14 10.525 9.251 6.701 1.00 0.00 N ATOM 193 CA PRO A 14 11.457 10.376 6.567 1.00 0.00 C ATOM 194 C PRO A 14 12.467 10.180 5.436 1.00 0.00 C ATOM 195 O PRO A 14 13.397 10.972 5.284 1.00 0.00 O ATOM 196 CB PRO A 14 12.175 10.425 7.922 1.00 0.00 C ATOM 197 CG PRO A 14 11.937 9.089 8.541 1.00 0.00 C ATOM 198 CD PRO A 14 10.602 8.630 8.033 1.00 0.00 C ATOM 0 HA PRO A 14 10.931 11.297 6.316 1.00 0.00 H new ATOM 0 HB2 PRO A 14 13.241 10.616 7.796 1.00 0.00 H new ATOM 0 HB3 PRO A 14 11.780 11.225 8.548 1.00 0.00 H new ATOM 0 HG2 PRO A 14 12.722 8.386 8.265 1.00 0.00 H new ATOM 0 HG3 PRO A 14 11.938 9.157 9.629 1.00 0.00 H new ATOM 0 HD2 PRO A 14 10.544 7.543 7.976 1.00 0.00 H new ATOM 0 HD3 PRO A 14 9.789 8.959 8.680 1.00 0.00 H new ATOM 206 N ASP A 15 12.283 9.125 4.644 1.00 0.00 N ATOM 207 CA ASP A 15 13.187 8.842 3.534 1.00 0.00 C ATOM 208 C ASP A 15 12.448 8.846 2.197 1.00 0.00 C ATOM 209 O ASP A 15 13.020 9.210 1.170 1.00 0.00 O ATOM 210 CB ASP A 15 13.871 7.489 3.744 1.00 0.00 C ATOM 211 CG ASP A 15 15.342 7.523 3.380 1.00 0.00 C ATOM 212 OD1 ASP A 15 16.035 8.476 3.794 1.00 0.00 O ATOM 213 OD2 ASP A 15 15.802 6.596 2.680 1.00 0.00 O ATOM 0 H ASP A 15 11.520 8.456 4.750 1.00 0.00 H new ATOM 0 HA ASP A 15 13.939 9.630 3.508 1.00 0.00 H new ATOM 0 HB2 ASP A 15 13.764 7.189 4.786 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.368 6.733 3.141 1.00 0.00 H new ATOM 218 N GLN A 16 11.181 8.430 2.206 1.00 0.00 N ATOM 219 CA GLN A 16 10.392 8.381 0.973 1.00 0.00 C ATOM 220 C GLN A 16 8.898 8.248 1.274 1.00 0.00 C ATOM 221 O GLN A 16 8.466 8.391 2.417 1.00 0.00 O ATOM 222 CB GLN A 16 10.857 7.198 0.115 1.00 0.00 C ATOM 223 CG GLN A 16 11.787 7.591 -1.021 1.00 0.00 C ATOM 224 CD GLN A 16 12.084 6.435 -1.957 1.00 0.00 C ATOM 225 OE1 GLN A 16 12.508 5.364 -1.522 1.00 0.00 O ATOM 226 NE2 GLN A 16 11.862 6.646 -3.249 1.00 0.00 N ATOM 0 H GLN A 16 10.683 8.125 3.042 1.00 0.00 H new ATOM 0 HA GLN A 16 10.544 9.314 0.431 1.00 0.00 H new ATOM 0 HB2 GLN A 16 11.365 6.475 0.754 1.00 0.00 H new ATOM 0 HB3 GLN A 16 9.983 6.697 -0.301 1.00 0.00 H new ATOM 0 HG2 GLN A 16 11.338 8.407 -1.588 1.00 0.00 H new ATOM 0 HG3 GLN A 16 12.722 7.968 -0.607 1.00 0.00 H new ATOM 0 HE21 GLN A 16 11.510 7.550 -3.565 1.00 0.00 H new ATOM 0 HE22 GLN A 16 12.043 5.904 -3.925 1.00 0.00 H new ATOM 235 N VAL A 17 8.123 7.965 0.232 1.00 0.00 N ATOM 236 CA VAL A 17 6.675 7.794 0.350 1.00 0.00 C ATOM 237 C VAL A 17 6.278 6.435 -0.225 1.00 0.00 C ATOM 238 O VAL A 17 6.903 5.962 -1.175 1.00 0.00 O ATOM 239 CB VAL A 17 5.907 8.910 -0.403 1.00 0.00 C ATOM 240 CG1 VAL A 17 5.132 9.778 0.576 1.00 0.00 C ATOM 241 CG2 VAL A 17 6.855 9.765 -1.247 1.00 0.00 C ATOM 0 H VAL A 17 8.478 7.847 -0.717 1.00 0.00 H new ATOM 0 HA VAL A 17 6.412 7.853 1.406 1.00 0.00 H new ATOM 0 HB VAL A 17 5.199 8.431 -1.079 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.599 10.556 0.029 1.00 0.00 H new ATOM 0 HG12 VAL A 17 4.416 9.162 1.121 1.00 0.00 H new ATOM 0 HG13 VAL A 17 5.824 10.239 1.281 1.00 0.00 H new ATOM 0 HG21 VAL A 17 6.286 10.539 -1.763 1.00 0.00 H new ATOM 0 HG22 VAL A 17 7.598 10.232 -0.600 1.00 0.00 H new ATOM 0 HG23 VAL A 17 7.358 9.135 -1.981 1.00 0.00 H new ATOM 251 N CYS A 18 5.261 5.788 0.348 1.00 0.00 N ATOM 252 CA CYS A 18 4.854 4.467 -0.150 1.00 0.00 C ATOM 253 C CYS A 18 3.372 4.172 0.076 1.00 0.00 C ATOM 254 O CYS A 18 2.818 4.469 1.134 1.00 0.00 O ATOM 255 CB CYS A 18 5.684 3.379 0.533 1.00 0.00 C ATOM 256 SG CYS A 18 7.480 3.528 0.271 1.00 0.00 S ATOM 0 H CYS A 18 4.716 6.142 1.134 1.00 0.00 H new ATOM 0 HA CYS A 18 5.027 4.473 -1.226 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.482 3.403 1.604 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.355 2.406 0.169 1.00 0.00 H new ATOM 261 N CYS A 19 2.749 3.547 -0.926 1.00 0.00 N ATOM 262 CA CYS A 19 1.332 3.161 -0.838 1.00 0.00 C ATOM 263 C CYS A 19 1.187 1.654 -0.996 1.00 0.00 C ATOM 264 O CYS A 19 1.994 1.018 -1.676 1.00 0.00 O ATOM 265 CB CYS A 19 0.503 3.847 -1.921 1.00 0.00 C ATOM 266 SG CYS A 19 -1.292 3.568 -1.782 1.00 0.00 S ATOM 0 H CYS A 19 3.199 3.297 -1.807 1.00 0.00 H new ATOM 0 HA CYS A 19 0.968 3.473 0.141 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.696 4.919 -1.885 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.839 3.495 -2.896 1.00 0.00 H new ATOM 271 N PHE A 20 0.156 1.077 -0.382 1.00 0.00 N ATOM 272 CA PHE A 20 -0.056 -0.367 -0.501 1.00 0.00 C ATOM 273 C PHE A 20 -1.530 -0.748 -0.496 1.00 0.00 C ATOM 274 O PHE A 20 -2.306 -0.309 0.354 1.00 0.00 O ATOM 275 CB PHE A 20 0.665 -1.145 0.613 1.00 0.00 C ATOM 276 CG PHE A 20 1.902 -0.479 1.148 1.00 0.00 C ATOM 277 CD1 PHE A 20 1.826 0.727 1.823 1.00 0.00 C ATOM 278 CD2 PHE A 20 3.145 -1.069 0.978 1.00 0.00 C ATOM 279 CE1 PHE A 20 2.965 1.332 2.317 1.00 0.00 C ATOM 280 CE2 PHE A 20 4.288 -0.468 1.470 1.00 0.00 C ATOM 281 CZ PHE A 20 4.197 0.734 2.140 1.00 0.00 C ATOM 0 H PHE A 20 -0.530 1.570 0.189 1.00 0.00 H new ATOM 0 HA PHE A 20 0.368 -0.642 -1.467 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -0.031 -1.302 1.437 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.935 -2.130 0.232 1.00 0.00 H new ATOM 0 HD1 PHE A 20 0.866 1.200 1.965 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.221 -2.010 0.454 1.00 0.00 H new ATOM 0 HE1 PHE A 20 2.892 2.273 2.842 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.250 -0.938 1.330 1.00 0.00 H new ATOM 0 HZ PHE A 20 5.088 1.207 2.526 1.00 0.00 H new ATOM 291 N ILE A 21 -1.882 -1.613 -1.439 1.00 0.00 N ATOM 292 CA ILE A 21 -3.236 -2.136 -1.566 1.00 0.00 C ATOM 293 C ILE A 21 -3.242 -3.568 -1.066 1.00 0.00 C ATOM 294 O ILE A 21 -2.290 -4.316 -1.322 1.00 0.00 O ATOM 295 CB ILE A 21 -3.721 -2.108 -3.029 1.00 0.00 C ATOM 296 CG1 ILE A 21 -3.560 -0.705 -3.619 1.00 0.00 C ATOM 297 CG2 ILE A 21 -5.171 -2.562 -3.116 1.00 0.00 C ATOM 298 CD1 ILE A 21 -2.129 -0.353 -3.963 1.00 0.00 C ATOM 0 H ILE A 21 -1.234 -1.973 -2.140 1.00 0.00 H new ATOM 0 HA ILE A 21 -3.909 -1.511 -0.979 1.00 0.00 H new ATOM 0 HB ILE A 21 -3.109 -2.797 -3.611 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -4.171 -0.626 -4.518 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.944 0.026 -2.907 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -5.498 -2.537 -4.155 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -5.257 -3.579 -2.733 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -5.797 -1.896 -2.522 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -2.091 0.655 -4.376 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.516 -0.399 -3.063 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -1.747 -1.061 -4.699 1.00 0.00 H new ATOM 310 N CYS A 22 -4.279 -3.963 -0.332 1.00 0.00 N ATOM 311 CA CYS A 22 -4.307 -5.326 0.184 1.00 0.00 C ATOM 312 C CYS A 22 -5.696 -5.974 0.115 1.00 0.00 C ATOM 313 O CYS A 22 -6.623 -5.437 -0.496 1.00 0.00 O ATOM 314 CB CYS A 22 -3.780 -5.371 1.626 1.00 0.00 C ATOM 315 SG CYS A 22 -2.102 -4.692 1.837 1.00 0.00 S ATOM 0 H CYS A 22 -5.082 -3.383 -0.088 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.653 -5.908 -0.466 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -4.466 -4.818 2.268 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.786 -6.405 1.970 1.00 0.00 H new ATOM 320 N ARG A 23 -5.812 -7.150 0.753 1.00 0.00 N ATOM 321 CA ARG A 23 -7.037 -7.922 0.786 1.00 0.00 C ATOM 322 C ARG A 23 -7.041 -8.763 2.075 1.00 0.00 C ATOM 323 O ARG A 23 -7.073 -9.997 2.009 1.00 0.00 O ATOM 324 CB ARG A 23 -7.093 -8.847 -0.436 1.00 0.00 C ATOM 325 CG ARG A 23 -8.473 -8.936 -1.071 1.00 0.00 C ATOM 326 CD ARG A 23 -9.533 -9.342 -0.058 1.00 0.00 C ATOM 327 NE ARG A 23 -10.241 -10.555 -0.462 1.00 0.00 N ATOM 328 CZ ARG A 23 -9.765 -11.786 -0.284 1.00 0.00 C ATOM 329 NH1 ARG A 23 -8.584 -11.972 0.294 1.00 0.00 N ATOM 330 NH2 ARG A 23 -10.472 -12.834 -0.683 1.00 0.00 N ATOM 0 H ARG A 23 -5.042 -7.585 1.262 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.903 -7.260 0.767 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -6.381 -8.493 -1.182 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -6.774 -9.846 -0.140 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.736 -7.972 -1.507 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -8.453 -9.659 -1.886 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.064 -9.502 0.913 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.248 -8.529 0.064 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.153 -10.453 -0.906 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -8.036 -11.170 0.604 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -8.225 -12.917 0.428 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -11.380 -12.697 -1.126 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -10.108 -13.777 -0.547 1.00 0.00 H new ATOM 344 N GLY A 24 -6.956 -8.105 3.250 1.00 0.00 N ATOM 345 CA GLY A 24 -6.934 -8.836 4.499 1.00 0.00 C ATOM 346 C GLY A 24 -5.588 -8.791 5.199 1.00 0.00 C ATOM 347 O GLY A 24 -5.320 -9.620 6.068 1.00 0.00 O ATOM 0 H GLY A 24 -6.903 -7.091 3.343 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -7.695 -8.428 5.164 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -7.202 -9.875 4.308 1.00 0.00 H new ATOM 351 N ALA A 25 -4.729 -7.837 4.832 1.00 0.00 N ATOM 352 CA ALA A 25 -3.412 -7.749 5.469 1.00 0.00 C ATOM 353 C ALA A 25 -2.811 -6.339 5.359 1.00 0.00 C ATOM 354 O ALA A 25 -3.514 -5.389 5.014 1.00 0.00 O ATOM 355 CB ALA A 25 -2.477 -8.772 4.845 1.00 0.00 C ATOM 0 H ALA A 25 -4.913 -7.133 4.118 1.00 0.00 H new ATOM 0 HA ALA A 25 -3.537 -7.963 6.531 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -1.498 -8.706 5.319 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -2.884 -9.773 4.990 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -2.378 -8.571 3.778 1.00 0.00 H new ATOM 361 N ALA A 26 -1.505 -6.204 5.656 1.00 0.00 N ATOM 362 CA ALA A 26 -0.831 -4.901 5.586 1.00 0.00 C ATOM 363 C ALA A 26 0.640 -5.039 5.978 1.00 0.00 C ATOM 364 O ALA A 26 0.953 -5.607 7.023 1.00 0.00 O ATOM 365 CB ALA A 26 -1.522 -3.902 6.504 1.00 0.00 C ATOM 0 H ALA A 26 -0.903 -6.976 5.944 1.00 0.00 H new ATOM 0 HA ALA A 26 -0.887 -4.537 4.560 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.013 -2.940 6.443 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.561 -3.783 6.196 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -1.487 -4.267 7.531 1.00 0.00 H new ATOM 371 N PRO A 27 1.571 -4.522 5.153 1.00 0.00 N ATOM 372 CA PRO A 27 3.005 -4.605 5.446 1.00 0.00 C ATOM 373 C PRO A 27 3.340 -4.051 6.825 1.00 0.00 C ATOM 374 O PRO A 27 2.777 -3.044 7.253 1.00 0.00 O ATOM 375 CB PRO A 27 3.647 -3.748 4.351 1.00 0.00 C ATOM 376 CG PRO A 27 2.663 -3.767 3.235 1.00 0.00 C ATOM 377 CD PRO A 27 1.309 -3.817 3.885 1.00 0.00 C ATOM 0 HA PRO A 27 3.361 -5.635 5.456 1.00 0.00 H new ATOM 0 HB2 PRO A 27 3.831 -2.732 4.700 1.00 0.00 H new ATOM 0 HB3 PRO A 27 4.608 -4.157 4.039 1.00 0.00 H new ATOM 0 HG2 PRO A 27 2.764 -2.880 2.609 1.00 0.00 H new ATOM 0 HG3 PRO A 27 2.820 -4.632 2.590 1.00 0.00 H new ATOM 0 HD2 PRO A 27 0.907 -2.818 4.055 1.00 0.00 H new ATOM 0 HD3 PRO A 27 0.586 -4.351 3.269 1.00 0.00 H new ATOM 385 N LEU A 28 4.257 -4.717 7.516 1.00 0.00 N ATOM 386 CA LEU A 28 4.664 -4.282 8.859 1.00 0.00 C ATOM 387 C LEU A 28 5.382 -2.931 8.804 1.00 0.00 C ATOM 388 O LEU A 28 6.492 -2.833 8.281 1.00 0.00 O ATOM 389 CB LEU A 28 5.578 -5.330 9.498 1.00 0.00 C ATOM 390 CG LEU A 28 5.549 -5.368 11.026 1.00 0.00 C ATOM 391 CD1 LEU A 28 4.320 -6.116 11.518 1.00 0.00 C ATOM 392 CD2 LEU A 28 6.817 -6.010 11.567 1.00 0.00 C ATOM 0 H LEU A 28 4.733 -5.554 7.178 1.00 0.00 H new ATOM 0 HA LEU A 28 3.765 -4.170 9.465 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.298 -6.313 9.120 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.602 -5.143 9.174 1.00 0.00 H new ATOM 0 HG LEU A 28 5.498 -4.344 11.395 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.316 -6.133 12.608 1.00 0.00 H new ATOM 0 HD12 LEU A 28 3.421 -5.614 11.160 1.00 0.00 H new ATOM 0 HD13 LEU A 28 4.340 -7.138 11.139 1.00 0.00 H new ATOM 0 HD21 LEU A 28 6.779 -6.029 12.656 1.00 0.00 H new ATOM 0 HD22 LEU A 28 6.899 -7.029 11.189 1.00 0.00 H new ATOM 0 HD23 LEU A 28 7.683 -5.433 11.244 1.00 0.00 H new ATOM 404 N PRO A 29 4.757 -1.866 9.348 1.00 0.00 N ATOM 405 CA PRO A 29 5.344 -0.524 9.358 1.00 0.00 C ATOM 406 C PRO A 29 6.335 -0.333 10.503 1.00 0.00 C ATOM 407 O PRO A 29 6.339 -1.103 11.463 1.00 0.00 O ATOM 408 CB PRO A 29 4.126 0.373 9.551 1.00 0.00 C ATOM 409 CG PRO A 29 3.192 -0.443 10.377 1.00 0.00 C ATOM 410 CD PRO A 29 3.430 -1.884 9.996 1.00 0.00 C ATOM 0 HA PRO A 29 5.916 -0.313 8.454 1.00 0.00 H new ATOM 0 HB2 PRO A 29 4.393 1.302 10.054 1.00 0.00 H new ATOM 0 HB3 PRO A 29 3.677 0.645 8.596 1.00 0.00 H new ATOM 0 HG2 PRO A 29 3.377 -0.287 11.440 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.157 -0.158 10.188 1.00 0.00 H new ATOM 0 HD2 PRO A 29 3.421 -2.535 10.870 1.00 0.00 H new ATOM 0 HD3 PRO A 29 2.659 -2.250 9.318 1.00 0.00 H new ATOM 418 N SER A 30 7.180 0.688 10.393 1.00 0.00 N ATOM 419 CA SER A 30 8.181 0.958 11.430 1.00 0.00 C ATOM 420 C SER A 30 8.954 2.260 11.144 1.00 0.00 C ATOM 421 O SER A 30 9.259 3.007 12.073 1.00 0.00 O ATOM 422 CB SER A 30 9.169 -0.207 11.503 1.00 0.00 C ATOM 423 OG SER A 30 8.741 -1.181 12.440 1.00 0.00 O ATOM 0 H SER A 30 7.195 1.338 9.607 1.00 0.00 H new ATOM 0 HA SER A 30 7.658 1.072 12.380 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.270 -0.664 10.519 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.154 0.165 11.784 1.00 0.00 H new ATOM 0 HG SER A 30 7.817 -1.441 12.243 1.00 0.00 H new ATOM 429 N GLU A 31 9.294 2.535 9.863 1.00 0.00 N ATOM 430 CA GLU A 31 10.047 3.745 9.528 1.00 0.00 C ATOM 431 C GLU A 31 9.124 4.920 9.201 1.00 0.00 C ATOM 432 O GLU A 31 9.466 5.767 8.378 1.00 0.00 O ATOM 433 CB GLU A 31 10.969 3.472 8.337 1.00 0.00 C ATOM 434 CG GLU A 31 10.224 3.159 7.050 1.00 0.00 C ATOM 435 CD GLU A 31 10.245 1.682 6.708 1.00 0.00 C ATOM 436 OE1 GLU A 31 9.402 0.935 7.247 1.00 0.00 O ATOM 437 OE2 GLU A 31 11.106 1.272 5.900 1.00 0.00 O ATOM 0 H GLU A 31 9.060 1.943 9.066 1.00 0.00 H new ATOM 0 HA GLU A 31 10.638 4.016 10.403 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.607 4.341 8.176 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.625 2.636 8.580 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.190 3.492 7.143 1.00 0.00 H new ATOM 0 HG3 GLU A 31 10.668 3.724 6.231 1.00 0.00 H new ATOM 444 N GLY A 32 7.960 4.978 9.846 1.00 0.00 N ATOM 445 CA GLY A 32 7.036 6.076 9.587 1.00 0.00 C ATOM 446 C GLY A 32 5.609 5.742 9.972 1.00 0.00 C ATOM 447 O GLY A 32 5.374 4.782 10.706 1.00 0.00 O ATOM 0 H GLY A 32 7.641 4.296 10.534 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.361 6.957 10.141 1.00 0.00 H new ATOM 0 HA3 GLY A 32 7.072 6.334 8.528 1.00 0.00 H new ATOM 451 N GLU A 33 4.645 6.526 9.481 1.00 0.00 N ATOM 452 CA GLU A 33 3.242 6.269 9.806 1.00 0.00 C ATOM 453 C GLU A 33 2.425 6.042 8.529 1.00 0.00 C ATOM 454 O GLU A 33 2.998 5.910 7.450 1.00 0.00 O ATOM 455 CB GLU A 33 2.655 7.434 10.605 1.00 0.00 C ATOM 456 CG GLU A 33 2.603 8.739 9.828 1.00 0.00 C ATOM 457 CD GLU A 33 3.017 9.933 10.666 1.00 0.00 C ATOM 458 OE1 GLU A 33 3.871 9.763 11.561 1.00 0.00 O ATOM 459 OE2 GLU A 33 2.486 11.039 10.427 1.00 0.00 O ATOM 0 H GLU A 33 4.806 7.327 8.870 1.00 0.00 H new ATOM 0 HA GLU A 33 3.194 5.367 10.415 1.00 0.00 H new ATOM 0 HB2 GLU A 33 1.647 7.172 10.927 1.00 0.00 H new ATOM 0 HB3 GLU A 33 3.249 7.581 11.507 1.00 0.00 H new ATOM 0 HG2 GLU A 33 3.256 8.666 8.958 1.00 0.00 H new ATOM 0 HG3 GLU A 33 1.591 8.895 9.454 1.00 0.00 H new ATOM 466 N CYS A 34 1.087 6.001 8.640 1.00 0.00 N ATOM 467 CA CYS A 34 0.235 5.792 7.464 1.00 0.00 C ATOM 468 C CYS A 34 -1.170 6.334 7.715 1.00 0.00 C ATOM 469 O CYS A 34 -1.570 6.544 8.860 1.00 0.00 O ATOM 470 CB CYS A 34 0.152 4.301 7.095 1.00 0.00 C ATOM 471 SG CYS A 34 1.725 3.381 7.224 1.00 0.00 S ATOM 0 H CYS A 34 0.581 6.108 9.519 1.00 0.00 H new ATOM 0 HA CYS A 34 0.686 6.333 6.632 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.584 3.823 7.741 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.218 4.216 6.073 1.00 0.00 H new ATOM 476 N ASN A 35 -1.913 6.556 6.635 1.00 0.00 N ATOM 477 CA ASN A 35 -3.276 7.074 6.737 1.00 0.00 C ATOM 478 C ASN A 35 -4.221 6.307 5.813 1.00 0.00 C ATOM 479 O ASN A 35 -3.806 5.800 4.771 1.00 0.00 O ATOM 480 CB ASN A 35 -3.304 8.563 6.389 1.00 0.00 C ATOM 481 CG ASN A 35 -2.287 9.361 7.181 1.00 0.00 C ATOM 482 OD1 ASN A 35 -2.643 10.122 8.081 1.00 0.00 O ATOM 483 ND2 ASN A 35 -1.013 9.191 6.848 1.00 0.00 N ATOM 0 H ASN A 35 -1.596 6.386 5.680 1.00 0.00 H new ATOM 0 HA ASN A 35 -3.613 6.940 7.765 1.00 0.00 H new ATOM 0 HB2 ASN A 35 -3.110 8.688 5.324 1.00 0.00 H new ATOM 0 HB3 ASN A 35 -4.301 8.959 6.580 1.00 0.00 H new ATOM 0 HD21 ASN A 35 -0.283 9.702 7.345 1.00 0.00 H new ATOM 0 HD22 ASN A 35 -0.764 8.550 6.095 1.00 0.00 H new ATOM 490 N PRO A 36 -5.510 6.213 6.185 1.00 0.00 N ATOM 491 CA PRO A 36 -6.515 5.504 5.383 1.00 0.00 C ATOM 492 C PRO A 36 -6.586 6.023 3.951 1.00 0.00 C ATOM 493 O PRO A 36 -6.492 7.227 3.711 1.00 0.00 O ATOM 494 CB PRO A 36 -7.828 5.786 6.119 1.00 0.00 C ATOM 495 CG PRO A 36 -7.424 6.106 7.516 1.00 0.00 C ATOM 496 CD PRO A 36 -6.089 6.788 7.413 1.00 0.00 C ATOM 0 HA PRO A 36 -6.284 4.443 5.291 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -8.366 6.617 5.663 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -8.492 4.922 6.088 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -8.157 6.754 7.996 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -7.355 5.201 8.120 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -6.195 7.870 7.340 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -5.466 6.587 8.284 1.00 0.00 H new ATOM 504 N HIS A 37 -6.752 5.108 3.001 1.00 0.00 N ATOM 505 CA HIS A 37 -6.835 5.476 1.585 1.00 0.00 C ATOM 506 C HIS A 37 -7.303 4.275 0.766 1.00 0.00 C ATOM 507 O HIS A 37 -6.487 3.479 0.306 1.00 0.00 O ATOM 508 CB HIS A 37 -5.469 5.968 1.085 1.00 0.00 C ATOM 509 CG HIS A 37 -5.435 6.265 -0.382 1.00 0.00 C ATOM 510 ND1 HIS A 37 -4.368 5.936 -1.193 1.00 0.00 N ATOM 511 CD2 HIS A 37 -6.342 6.871 -1.185 1.00 0.00 C ATOM 512 CE1 HIS A 37 -4.620 6.328 -2.429 1.00 0.00 C ATOM 513 NE2 HIS A 37 -5.811 6.897 -2.451 1.00 0.00 N ATOM 0 H HIS A 37 -6.832 4.107 3.182 1.00 0.00 H new ATOM 0 HA HIS A 37 -7.556 6.285 1.467 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -5.193 6.868 1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.716 5.213 1.311 1.00 0.00 H new ATOM 0 HD1 HIS A 37 -3.518 5.464 -0.886 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -7.304 7.261 -0.885 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -3.963 6.204 -3.277 1.00 0.00 H new ATOM 522 N PRO A 38 -8.632 4.125 0.586 1.00 0.00 N ATOM 523 CA PRO A 38 -9.225 3.016 -0.161 1.00 0.00 C ATOM 524 C PRO A 38 -8.342 2.513 -1.303 1.00 0.00 C ATOM 525 O PRO A 38 -7.737 1.445 -1.198 1.00 0.00 O ATOM 526 CB PRO A 38 -10.518 3.635 -0.683 1.00 0.00 C ATOM 527 CG PRO A 38 -10.933 4.592 0.389 1.00 0.00 C ATOM 528 CD PRO A 38 -9.674 5.028 1.109 1.00 0.00 C ATOM 0 HA PRO A 38 -9.369 2.128 0.454 1.00 0.00 H new ATOM 0 HB2 PRO A 38 -10.358 4.147 -1.632 1.00 0.00 H new ATOM 0 HB3 PRO A 38 -11.281 2.876 -0.855 1.00 0.00 H new ATOM 0 HG2 PRO A 38 -11.448 5.451 -0.040 1.00 0.00 H new ATOM 0 HG3 PRO A 38 -11.628 4.117 1.082 1.00 0.00 H new ATOM 0 HD2 PRO A 38 -9.438 6.072 0.903 1.00 0.00 H new ATOM 0 HD3 PRO A 38 -9.779 4.933 2.190 1.00 0.00 H new ATOM 536 N THR A 39 -8.261 3.283 -2.384 1.00 0.00 N ATOM 537 CA THR A 39 -7.435 2.900 -3.531 1.00 0.00 C ATOM 538 C THR A 39 -7.063 4.137 -4.354 1.00 0.00 C ATOM 539 O THR A 39 -7.192 5.261 -3.872 1.00 0.00 O ATOM 540 CB THR A 39 -8.177 1.890 -4.411 1.00 0.00 C ATOM 541 OG1 THR A 39 -9.263 2.510 -5.077 1.00 0.00 O ATOM 542 CG2 THR A 39 -8.726 0.709 -3.641 1.00 0.00 C ATOM 0 H THR A 39 -8.752 4.170 -2.493 1.00 0.00 H new ATOM 0 HA THR A 39 -6.522 2.436 -3.158 1.00 0.00 H new ATOM 0 HB THR A 39 -7.433 1.525 -5.119 1.00 0.00 H new ATOM 0 HG1 THR A 39 -9.724 1.850 -5.636 1.00 0.00 H new ATOM 0 HG21 THR A 39 -9.239 0.034 -4.326 1.00 0.00 H new ATOM 0 HG22 THR A 39 -7.907 0.179 -3.155 1.00 0.00 H new ATOM 0 HG23 THR A 39 -9.428 1.062 -2.886 1.00 0.00 H new ATOM 550 N ALA A 40 -6.599 3.936 -5.596 1.00 0.00 N ATOM 551 CA ALA A 40 -6.213 5.068 -6.457 1.00 0.00 C ATOM 552 C ALA A 40 -5.471 4.581 -7.697 1.00 0.00 C ATOM 553 O ALA A 40 -4.915 3.482 -7.706 1.00 0.00 O ATOM 554 CB ALA A 40 -5.331 6.041 -5.685 1.00 0.00 C ATOM 0 H ALA A 40 -6.482 3.017 -6.023 1.00 0.00 H new ATOM 0 HA ALA A 40 -7.124 5.577 -6.772 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -5.053 6.872 -6.333 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -5.877 6.421 -4.821 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -4.431 5.527 -5.348 1.00 0.00 H new ATOM 560 N PRO A 41 -5.438 5.401 -8.761 1.00 0.00 N ATOM 561 CA PRO A 41 -4.744 5.051 -10.002 1.00 0.00 C ATOM 562 C PRO A 41 -3.229 5.208 -9.878 1.00 0.00 C ATOM 563 O PRO A 41 -2.486 4.890 -10.803 1.00 0.00 O ATOM 564 CB PRO A 41 -5.305 6.057 -11.005 1.00 0.00 C ATOM 565 CG PRO A 41 -5.640 7.255 -10.185 1.00 0.00 C ATOM 566 CD PRO A 41 -6.062 6.737 -8.834 1.00 0.00 C ATOM 0 HA PRO A 41 -4.900 4.010 -10.285 1.00 0.00 H new ATOM 0 HB2 PRO A 41 -4.574 6.297 -11.778 1.00 0.00 H new ATOM 0 HB3 PRO A 41 -6.187 5.663 -11.511 1.00 0.00 H new ATOM 0 HG2 PRO A 41 -4.780 7.918 -10.096 1.00 0.00 H new ATOM 0 HG3 PRO A 41 -6.441 7.832 -10.648 1.00 0.00 H new ATOM 0 HD2 PRO A 41 -5.714 7.386 -8.030 1.00 0.00 H new ATOM 0 HD3 PRO A 41 -7.147 6.677 -8.749 1.00 0.00 H new ATOM 574 N TRP A 42 -2.780 5.694 -8.722 1.00 0.00 N ATOM 575 CA TRP A 42 -1.356 5.893 -8.465 1.00 0.00 C ATOM 576 C TRP A 42 -0.765 4.662 -7.759 1.00 0.00 C ATOM 577 O TRP A 42 0.197 4.071 -8.255 1.00 0.00 O ATOM 578 CB TRP A 42 -1.151 7.141 -7.601 1.00 0.00 C ATOM 579 CG TRP A 42 0.284 7.408 -7.263 1.00 0.00 C ATOM 580 CD1 TRP A 42 1.130 8.273 -7.896 1.00 0.00 C ATOM 581 CD2 TRP A 42 1.041 6.807 -6.207 1.00 0.00 C ATOM 582 NE1 TRP A 42 2.367 8.244 -7.298 1.00 0.00 N ATOM 583 CE2 TRP A 42 2.336 7.351 -6.259 1.00 0.00 C ATOM 584 CE3 TRP A 42 0.751 5.862 -5.223 1.00 0.00 C ATOM 585 CZ2 TRP A 42 3.336 6.979 -5.363 1.00 0.00 C ATOM 586 CZ3 TRP A 42 1.745 5.496 -4.339 1.00 0.00 C ATOM 587 CH2 TRP A 42 3.021 6.048 -4.409 1.00 0.00 C ATOM 0 H TRP A 42 -3.386 5.958 -7.945 1.00 0.00 H new ATOM 0 HA TRP A 42 -0.843 6.030 -9.417 1.00 0.00 H new ATOM 0 HB2 TRP A 42 -1.559 8.006 -8.124 1.00 0.00 H new ATOM 0 HB3 TRP A 42 -1.719 7.030 -6.677 1.00 0.00 H new ATOM 0 HD1 TRP A 42 0.866 8.890 -8.742 1.00 0.00 H new ATOM 0 HE1 TRP A 42 3.176 8.797 -7.581 1.00 0.00 H new ATOM 0 HE3 TRP A 42 -0.234 5.425 -5.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 42 4.325 7.410 -5.419 1.00 0.00 H new ATOM 0 HZ3 TRP A 42 1.528 4.764 -3.575 1.00 0.00 H new ATOM 0 HH2 TRP A 42 3.774 5.737 -3.700 1.00 0.00 H new ATOM 598 N CYS A 43 -1.345 4.249 -6.606 1.00 0.00 N ATOM 599 CA CYS A 43 -0.833 3.068 -5.903 1.00 0.00 C ATOM 600 C CYS A 43 -0.796 1.875 -6.879 1.00 0.00 C ATOM 601 O CYS A 43 0.094 1.032 -6.785 1.00 0.00 O ATOM 602 CB CYS A 43 -1.710 2.741 -4.683 1.00 0.00 C ATOM 603 SG CYS A 43 -2.015 4.166 -3.585 1.00 0.00 S ATOM 0 H CYS A 43 -2.142 4.705 -6.162 1.00 0.00 H new ATOM 0 HA CYS A 43 0.176 3.272 -5.544 1.00 0.00 H new ATOM 0 HB2 CYS A 43 -2.667 2.352 -5.030 1.00 0.00 H new ATOM 0 HB3 CYS A 43 -1.233 1.948 -4.108 1.00 0.00 H new ATOM 608 N ARG A 44 -1.746 1.811 -7.847 1.00 0.00 N ATOM 609 CA ARG A 44 -1.747 0.725 -8.821 1.00 0.00 C ATOM 610 C ARG A 44 -0.799 1.068 -9.982 1.00 0.00 C ATOM 611 O ARG A 44 -0.053 0.205 -10.443 1.00 0.00 O ATOM 612 CB ARG A 44 -3.162 0.499 -9.356 1.00 0.00 C ATOM 613 CG ARG A 44 -3.353 -0.857 -10.015 1.00 0.00 C ATOM 614 CD ARG A 44 -2.994 -0.813 -11.492 1.00 0.00 C ATOM 615 NE ARG A 44 -3.913 0.030 -12.253 1.00 0.00 N ATOM 616 CZ ARG A 44 -5.124 -0.359 -12.645 1.00 0.00 C ATOM 617 NH1 ARG A 44 -5.565 -1.576 -12.350 1.00 0.00 N ATOM 618 NH2 ARG A 44 -5.897 0.470 -13.332 1.00 0.00 N ATOM 0 H ARG A 44 -2.499 2.489 -7.961 1.00 0.00 H new ATOM 0 HA ARG A 44 -1.404 -0.188 -8.334 1.00 0.00 H new ATOM 0 HB2 ARG A 44 -3.872 0.598 -8.535 1.00 0.00 H new ATOM 0 HB3 ARG A 44 -3.398 1.281 -10.078 1.00 0.00 H new ATOM 0 HG2 ARG A 44 -2.733 -1.599 -9.511 1.00 0.00 H new ATOM 0 HG3 ARG A 44 -4.389 -1.176 -9.900 1.00 0.00 H new ATOM 0 HD2 ARG A 44 -1.977 -0.437 -11.607 1.00 0.00 H new ATOM 0 HD3 ARG A 44 -3.008 -1.824 -11.899 1.00 0.00 H new ATOM 0 HE ARG A 44 -3.609 0.972 -12.498 1.00 0.00 H new ATOM 0 HH11 ARG A 44 -4.975 -2.218 -11.821 1.00 0.00 H new ATOM 0 HH12 ARG A 44 -6.494 -1.869 -12.653 1.00 0.00 H new ATOM 0 HH21 ARG A 44 -5.564 1.407 -13.561 1.00 0.00 H new ATOM 0 HH22 ARG A 44 -6.825 0.171 -13.632 1.00 0.00 H new ATOM 632 N GLU A 45 -0.815 2.339 -10.458 1.00 0.00 N ATOM 633 CA GLU A 45 0.074 2.740 -11.561 1.00 0.00 C ATOM 634 C GLU A 45 1.544 2.349 -11.277 1.00 0.00 C ATOM 635 O GLU A 45 2.314 2.187 -12.223 1.00 0.00 O ATOM 636 CB GLU A 45 -0.019 4.255 -11.778 1.00 0.00 C ATOM 637 CG GLU A 45 1.085 4.825 -12.657 1.00 0.00 C ATOM 638 CD GLU A 45 0.700 6.145 -13.295 1.00 0.00 C ATOM 639 OE1 GLU A 45 0.560 7.143 -12.557 1.00 0.00 O ATOM 640 OE2 GLU A 45 0.536 6.181 -14.532 1.00 0.00 O ATOM 0 H GLU A 45 -1.418 3.080 -10.102 1.00 0.00 H new ATOM 0 HA GLU A 45 -0.250 2.214 -12.459 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.984 4.488 -12.228 1.00 0.00 H new ATOM 0 HB3 GLU A 45 0.009 4.753 -10.809 1.00 0.00 H new ATOM 0 HG2 GLU A 45 1.985 4.964 -12.059 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.330 4.106 -13.439 1.00 0.00 H new ATOM 647 N GLY A 46 1.957 2.192 -9.989 1.00 0.00 N ATOM 648 CA GLY A 46 3.369 1.818 -9.743 1.00 0.00 C ATOM 649 C GLY A 46 3.522 0.495 -9.013 1.00 0.00 C ATOM 650 O GLY A 46 4.604 -0.093 -9.020 1.00 0.00 O ATOM 0 H GLY A 46 1.375 2.310 -9.160 1.00 0.00 H new ATOM 0 HA2 GLY A 46 3.894 1.762 -10.697 1.00 0.00 H new ATOM 0 HA3 GLY A 46 3.850 2.604 -9.161 1.00 0.00 H new ATOM 654 N ALA A 47 2.451 0.013 -8.390 1.00 0.00 N ATOM 655 CA ALA A 47 2.511 -1.259 -7.672 1.00 0.00 C ATOM 656 C ALA A 47 1.772 -2.355 -8.434 1.00 0.00 C ATOM 657 O ALA A 47 0.732 -2.845 -7.992 1.00 0.00 O ATOM 658 CB ALA A 47 1.949 -1.108 -6.267 1.00 0.00 C ATOM 0 H ALA A 47 1.542 0.475 -8.366 1.00 0.00 H new ATOM 0 HA ALA A 47 3.558 -1.553 -7.594 1.00 0.00 H new ATOM 0 HB1 ALA A 47 2.002 -2.065 -5.749 1.00 0.00 H new ATOM 0 HB2 ALA A 47 2.531 -0.366 -5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 47 0.910 -0.784 -6.324 1.00 0.00 H new ATOM 664 N VAL A 48 2.320 -2.737 -9.584 1.00 0.00 N ATOM 665 CA VAL A 48 1.714 -3.781 -10.412 1.00 0.00 C ATOM 666 C VAL A 48 2.251 -5.169 -10.042 1.00 0.00 C ATOM 667 O VAL A 48 2.331 -6.056 -10.891 1.00 0.00 O ATOM 668 CB VAL A 48 1.973 -3.520 -11.911 1.00 0.00 C ATOM 669 CG1 VAL A 48 3.460 -3.607 -12.228 1.00 0.00 C ATOM 670 CG2 VAL A 48 1.175 -4.491 -12.769 1.00 0.00 C ATOM 0 H VAL A 48 3.180 -2.342 -9.965 1.00 0.00 H new ATOM 0 HA VAL A 48 0.641 -3.755 -10.223 1.00 0.00 H new ATOM 0 HB VAL A 48 1.640 -2.509 -12.144 1.00 0.00 H new ATOM 0 HG11 VAL A 48 3.617 -3.419 -13.290 1.00 0.00 H new ATOM 0 HG12 VAL A 48 4.001 -2.862 -11.644 1.00 0.00 H new ATOM 0 HG13 VAL A 48 3.828 -4.602 -11.977 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.371 -4.291 -13.822 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.471 -5.513 -12.532 1.00 0.00 H new ATOM 0 HG23 VAL A 48 0.111 -4.365 -12.567 1.00 0.00 H new ATOM 680 N GLU A 49 2.616 -5.353 -8.772 1.00 0.00 N ATOM 681 CA GLU A 49 3.140 -6.634 -8.304 1.00 0.00 C ATOM 682 C GLU A 49 2.419 -7.071 -7.032 1.00 0.00 C ATOM 683 O GLU A 49 2.084 -6.243 -6.184 1.00 0.00 O ATOM 684 CB GLU A 49 4.647 -6.526 -8.049 1.00 0.00 C ATOM 685 CG GLU A 49 5.006 -5.607 -6.892 1.00 0.00 C ATOM 686 CD GLU A 49 5.023 -4.143 -7.289 1.00 0.00 C ATOM 687 OE1 GLU A 49 4.697 -3.840 -8.457 1.00 0.00 O ATOM 688 OE2 GLU A 49 5.362 -3.300 -6.433 1.00 0.00 O ATOM 0 H GLU A 49 2.558 -4.633 -8.052 1.00 0.00 H new ATOM 0 HA GLU A 49 2.967 -7.384 -9.076 1.00 0.00 H new ATOM 0 HB2 GLU A 49 5.045 -7.521 -7.848 1.00 0.00 H new ATOM 0 HB3 GLU A 49 5.135 -6.164 -8.954 1.00 0.00 H new ATOM 0 HG2 GLU A 49 4.290 -5.751 -6.083 1.00 0.00 H new ATOM 0 HG3 GLU A 49 5.986 -5.885 -6.503 1.00 0.00 H new ATOM 695 N TRP A 50 2.176 -8.371 -6.905 1.00 0.00 N ATOM 696 CA TRP A 50 1.486 -8.906 -5.733 1.00 0.00 C ATOM 697 C TRP A 50 2.478 -9.391 -4.679 1.00 0.00 C ATOM 698 O TRP A 50 3.578 -9.838 -5.003 1.00 0.00 O ATOM 699 CB TRP A 50 0.560 -10.053 -6.141 1.00 0.00 C ATOM 700 CG TRP A 50 -0.702 -9.591 -6.804 1.00 0.00 C ATOM 701 CD1 TRP A 50 -1.158 -9.949 -8.040 1.00 0.00 C ATOM 702 CD2 TRP A 50 -1.669 -8.684 -6.265 1.00 0.00 C ATOM 703 NE1 TRP A 50 -2.351 -9.319 -8.303 1.00 0.00 N ATOM 704 CE2 TRP A 50 -2.686 -8.537 -7.228 1.00 0.00 C ATOM 705 CE3 TRP A 50 -1.775 -7.982 -5.062 1.00 0.00 C ATOM 706 CZ2 TRP A 50 -3.792 -7.716 -7.023 1.00 0.00 C ATOM 707 CZ3 TRP A 50 -2.873 -7.168 -4.859 1.00 0.00 C ATOM 708 CH2 TRP A 50 -3.870 -7.041 -5.835 1.00 0.00 C ATOM 0 H TRP A 50 2.445 -9.073 -7.595 1.00 0.00 H new ATOM 0 HA TRP A 50 0.893 -8.101 -5.299 1.00 0.00 H new ATOM 0 HB2 TRP A 50 1.095 -10.719 -6.818 1.00 0.00 H new ATOM 0 HB3 TRP A 50 0.305 -10.636 -5.256 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -0.655 -10.628 -8.713 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.898 -9.417 -9.158 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.012 -8.074 -4.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -4.561 -7.616 -7.775 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 -2.964 -6.621 -3.932 1.00 0.00 H new ATOM 0 HH2 TRP A 50 -4.717 -6.398 -5.646 1.00 0.00 H new ATOM 719 N VAL A 51 2.071 -9.303 -3.417 1.00 0.00 N ATOM 720 CA VAL A 51 2.910 -9.738 -2.301 1.00 0.00 C ATOM 721 C VAL A 51 2.061 -10.461 -1.255 1.00 0.00 C ATOM 722 O VAL A 51 1.265 -9.838 -0.555 1.00 0.00 O ATOM 723 CB VAL A 51 3.639 -8.548 -1.642 1.00 0.00 C ATOM 724 CG1 VAL A 51 2.646 -7.492 -1.184 1.00 0.00 C ATOM 725 CG2 VAL A 51 4.502 -9.021 -0.481 1.00 0.00 C ATOM 0 H VAL A 51 1.162 -8.933 -3.139 1.00 0.00 H new ATOM 0 HA VAL A 51 3.662 -10.420 -2.699 1.00 0.00 H new ATOM 0 HB VAL A 51 4.293 -8.095 -2.387 1.00 0.00 H new ATOM 0 HG11 VAL A 51 3.183 -6.663 -0.723 1.00 0.00 H new ATOM 0 HG12 VAL A 51 2.082 -7.126 -2.042 1.00 0.00 H new ATOM 0 HG13 VAL A 51 1.960 -7.928 -0.458 1.00 0.00 H new ATOM 0 HG21 VAL A 51 5.007 -8.166 -0.031 1.00 0.00 H new ATOM 0 HG22 VAL A 51 3.873 -9.506 0.266 1.00 0.00 H new ATOM 0 HG23 VAL A 51 5.245 -9.730 -0.845 1.00 0.00 H new ATOM 735 N PRO A 52 2.202 -11.795 -1.150 1.00 0.00 N ATOM 736 CA PRO A 52 1.422 -12.599 -0.201 1.00 0.00 C ATOM 737 C PRO A 52 1.746 -12.309 1.263 1.00 0.00 C ATOM 738 O PRO A 52 2.876 -12.499 1.714 1.00 0.00 O ATOM 739 CB PRO A 52 1.804 -14.041 -0.551 1.00 0.00 C ATOM 740 CG PRO A 52 3.128 -13.935 -1.223 1.00 0.00 C ATOM 741 CD PRO A 52 3.110 -12.628 -1.961 1.00 0.00 C ATOM 0 HA PRO A 52 0.358 -12.381 -0.291 1.00 0.00 H new ATOM 0 HB2 PRO A 52 1.863 -14.662 0.343 1.00 0.00 H new ATOM 0 HB3 PRO A 52 1.063 -14.498 -1.208 1.00 0.00 H new ATOM 0 HG2 PRO A 52 3.939 -13.962 -0.495 1.00 0.00 H new ATOM 0 HG3 PRO A 52 3.287 -14.768 -1.908 1.00 0.00 H new ATOM 0 HD2 PRO A 52 4.106 -12.190 -2.028 1.00 0.00 H new ATOM 0 HD3 PRO A 52 2.744 -12.747 -2.981 1.00 0.00 H new ATOM 749 N TYR A 53 0.727 -11.881 2.004 1.00 0.00 N ATOM 750 CA TYR A 53 0.864 -11.597 3.431 1.00 0.00 C ATOM 751 C TYR A 53 0.154 -12.698 4.218 1.00 0.00 C ATOM 752 O TYR A 53 -0.958 -13.094 3.869 1.00 0.00 O ATOM 753 CB TYR A 53 0.258 -10.226 3.760 1.00 0.00 C ATOM 754 CG TYR A 53 1.028 -9.414 4.783 1.00 0.00 C ATOM 755 CD1 TYR A 53 2.323 -8.967 4.533 1.00 0.00 C ATOM 756 CD2 TYR A 53 0.445 -9.078 5.998 1.00 0.00 C ATOM 757 CE1 TYR A 53 3.009 -8.212 5.472 1.00 0.00 C ATOM 758 CE2 TYR A 53 1.122 -8.325 6.934 1.00 0.00 C ATOM 759 CZ TYR A 53 2.401 -7.895 6.667 1.00 0.00 C ATOM 760 OH TYR A 53 3.071 -7.140 7.599 1.00 0.00 O ATOM 0 H TYR A 53 -0.211 -11.722 1.636 1.00 0.00 H new ATOM 0 HA TYR A 53 1.919 -11.573 3.704 1.00 0.00 H new ATOM 0 HB2 TYR A 53 0.185 -9.647 2.839 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -0.758 -10.373 4.125 1.00 0.00 H new ATOM 0 HD1 TYR A 53 2.799 -9.212 3.595 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.559 -9.413 6.214 1.00 0.00 H new ATOM 0 HE1 TYR A 53 4.014 -7.874 5.268 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.650 -8.074 7.872 1.00 0.00 H new ATOM 0 HH TYR A 53 2.515 -6.377 7.862 1.00 0.00 H new ATOM 770 N SER A 54 0.799 -13.199 5.266 1.00 0.00 N ATOM 771 CA SER A 54 0.211 -14.279 6.087 1.00 0.00 C ATOM 772 C SER A 54 -1.272 -14.005 6.407 1.00 0.00 C ATOM 773 O SER A 54 -2.125 -14.850 6.136 1.00 0.00 O ATOM 774 CB SER A 54 0.997 -14.429 7.390 1.00 0.00 C ATOM 775 OG SER A 54 1.053 -15.785 7.800 1.00 0.00 O ATOM 0 H SER A 54 1.720 -12.886 5.574 1.00 0.00 H new ATOM 0 HA SER A 54 0.268 -15.203 5.512 1.00 0.00 H new ATOM 0 HB2 SER A 54 2.008 -14.045 7.254 1.00 0.00 H new ATOM 0 HB3 SER A 54 0.530 -13.829 8.171 1.00 0.00 H new ATOM 0 HG SER A 54 1.562 -15.854 8.634 1.00 0.00 H new ATOM 781 N THR A 55 -1.586 -12.832 6.991 1.00 0.00 N ATOM 782 CA THR A 55 -2.975 -12.504 7.336 1.00 0.00 C ATOM 783 C THR A 55 -3.845 -12.260 6.081 1.00 0.00 C ATOM 784 O THR A 55 -5.053 -12.491 6.133 1.00 0.00 O ATOM 785 CB THR A 55 -3.004 -11.255 8.219 1.00 0.00 C ATOM 786 OG1 THR A 55 -2.249 -10.207 7.637 1.00 0.00 O ATOM 787 CG2 THR A 55 -2.463 -11.496 9.613 1.00 0.00 C ATOM 0 H THR A 55 -0.906 -12.110 7.229 1.00 0.00 H new ATOM 0 HA THR A 55 -3.390 -13.359 7.870 1.00 0.00 H new ATOM 0 HB THR A 55 -4.056 -10.982 8.297 1.00 0.00 H new ATOM 0 HG1 THR A 55 -2.283 -9.418 8.218 1.00 0.00 H new ATOM 0 HG21 THR A 55 -2.512 -10.571 10.187 1.00 0.00 H new ATOM 0 HG22 THR A 55 -3.060 -12.262 10.108 1.00 0.00 H new ATOM 0 HG23 THR A 55 -1.427 -11.829 9.549 1.00 0.00 H new ATOM 795 N GLY A 56 -3.262 -11.778 4.954 1.00 0.00 N ATOM 796 CA GLY A 56 -4.093 -11.526 3.768 1.00 0.00 C ATOM 797 C GLY A 56 -3.258 -11.118 2.549 1.00 0.00 C ATOM 798 O GLY A 56 -2.034 -11.075 2.645 1.00 0.00 O ATOM 0 H GLY A 56 -2.270 -11.567 4.849 1.00 0.00 H new ATOM 0 HA2 GLY A 56 -4.665 -12.423 3.530 1.00 0.00 H new ATOM 0 HA3 GLY A 56 -4.813 -10.739 3.992 1.00 0.00 H new ATOM 802 N GLN A 57 -3.883 -10.817 1.389 1.00 0.00 N ATOM 803 CA GLN A 57 -3.092 -10.424 0.212 1.00 0.00 C ATOM 804 C GLN A 57 -2.723 -8.945 0.296 1.00 0.00 C ATOM 805 O GLN A 57 -3.521 -8.140 0.757 1.00 0.00 O ATOM 806 CB GLN A 57 -3.874 -10.696 -1.076 1.00 0.00 C ATOM 807 CG GLN A 57 -3.025 -11.291 -2.188 1.00 0.00 C ATOM 808 CD GLN A 57 -3.852 -12.044 -3.212 1.00 0.00 C ATOM 809 OE1 GLN A 57 -4.837 -12.698 -2.870 1.00 0.00 O ATOM 810 NE2 GLN A 57 -3.454 -11.957 -4.476 1.00 0.00 N ATOM 0 H GLN A 57 -4.893 -10.838 1.248 1.00 0.00 H new ATOM 0 HA GLN A 57 -2.178 -11.018 0.197 1.00 0.00 H new ATOM 0 HB2 GLN A 57 -4.697 -11.376 -0.855 1.00 0.00 H new ATOM 0 HB3 GLN A 57 -4.316 -9.763 -1.427 1.00 0.00 H new ATOM 0 HG2 GLN A 57 -2.474 -10.493 -2.686 1.00 0.00 H new ATOM 0 HG3 GLN A 57 -2.287 -11.966 -1.755 1.00 0.00 H new ATOM 0 HE21 GLN A 57 -2.631 -11.403 -4.715 1.00 0.00 H new ATOM 0 HE22 GLN A 57 -3.971 -12.444 -5.208 1.00 0.00 H new ATOM 819 N CYS A 58 -1.514 -8.579 -0.136 1.00 0.00 N ATOM 820 CA CYS A 58 -1.105 -7.172 -0.069 1.00 0.00 C ATOM 821 C CYS A 58 -0.402 -6.704 -1.361 1.00 0.00 C ATOM 822 O CYS A 58 -0.250 -7.487 -2.297 1.00 0.00 O ATOM 823 CB CYS A 58 -0.191 -6.947 1.135 1.00 0.00 C ATOM 824 SG CYS A 58 -1.047 -6.258 2.588 1.00 0.00 S ATOM 0 H CYS A 58 -0.818 -9.215 -0.525 1.00 0.00 H new ATOM 0 HA CYS A 58 -2.011 -6.577 0.042 1.00 0.00 H new ATOM 0 HB2 CYS A 58 0.270 -7.895 1.412 1.00 0.00 H new ATOM 0 HB3 CYS A 58 0.616 -6.273 0.846 1.00 0.00 H new ATOM 829 N ARG A 59 0.037 -5.424 -1.411 1.00 0.00 N ATOM 830 CA ARG A 59 0.727 -4.889 -2.592 1.00 0.00 C ATOM 831 C ARG A 59 1.481 -3.625 -2.197 1.00 0.00 C ATOM 832 O ARG A 59 0.895 -2.691 -1.664 1.00 0.00 O ATOM 833 CB ARG A 59 -0.281 -4.609 -3.710 1.00 0.00 C ATOM 834 CG ARG A 59 0.194 -3.632 -4.778 1.00 0.00 C ATOM 835 CD ARG A 59 -0.953 -3.223 -5.691 1.00 0.00 C ATOM 836 NE ARG A 59 -1.364 -4.312 -6.574 1.00 0.00 N ATOM 837 CZ ARG A 59 -2.417 -4.250 -7.385 1.00 0.00 C ATOM 838 NH1 ARG A 59 -3.166 -3.155 -7.429 1.00 0.00 N ATOM 839 NH2 ARG A 59 -2.723 -5.287 -8.154 1.00 0.00 N ATOM 0 H ARG A 59 -0.077 -4.754 -0.651 1.00 0.00 H new ATOM 0 HA ARG A 59 1.442 -5.621 -2.968 1.00 0.00 H new ATOM 0 HB2 ARG A 59 -0.538 -5.553 -4.191 1.00 0.00 H new ATOM 0 HB3 ARG A 59 -1.196 -4.219 -3.264 1.00 0.00 H new ATOM 0 HG2 ARG A 59 0.619 -2.748 -4.304 1.00 0.00 H new ATOM 0 HG3 ARG A 59 0.988 -4.090 -5.368 1.00 0.00 H new ATOM 0 HD2 ARG A 59 -1.803 -2.906 -5.086 1.00 0.00 H new ATOM 0 HD3 ARG A 59 -0.651 -2.364 -6.291 1.00 0.00 H new ATOM 0 HE ARG A 59 -0.812 -5.170 -6.568 1.00 0.00 H new ATOM 0 HH11 ARG A 59 -2.935 -2.355 -6.839 1.00 0.00 H new ATOM 0 HH12 ARG A 59 -3.972 -3.113 -8.053 1.00 0.00 H new ATOM 0 HH21 ARG A 59 -2.151 -6.131 -8.123 1.00 0.00 H new ATOM 0 HH22 ARG A 59 -3.530 -5.240 -8.776 1.00 0.00 H new ATOM 853 N THR A 60 2.788 -3.623 -2.424 1.00 0.00 N ATOM 854 CA THR A 60 3.628 -2.482 -2.037 1.00 0.00 C ATOM 855 C THR A 60 4.121 -1.657 -3.223 1.00 0.00 C ATOM 856 O THR A 60 4.434 -2.191 -4.287 1.00 0.00 O ATOM 857 CB THR A 60 4.830 -2.979 -1.233 1.00 0.00 C ATOM 858 OG1 THR A 60 5.740 -1.922 -0.985 1.00 0.00 O ATOM 859 CG2 THR A 60 5.592 -4.089 -1.924 1.00 0.00 C ATOM 0 H THR A 60 3.292 -4.389 -2.870 1.00 0.00 H new ATOM 0 HA THR A 60 3.000 -1.825 -1.435 1.00 0.00 H new ATOM 0 HB THR A 60 4.415 -3.368 -0.303 1.00 0.00 H new ATOM 0 HG1 THR A 60 5.305 -1.238 -0.434 1.00 0.00 H new ATOM 0 HG21 THR A 60 6.432 -4.396 -1.301 1.00 0.00 H new ATOM 0 HG22 THR A 60 4.930 -4.940 -2.085 1.00 0.00 H new ATOM 0 HG23 THR A 60 5.964 -3.732 -2.884 1.00 0.00 H new ATOM 867 N THR A 61 4.217 -0.342 -3.004 1.00 0.00 N ATOM 868 CA THR A 61 4.709 0.584 -4.027 1.00 0.00 C ATOM 869 C THR A 61 5.453 1.762 -3.333 1.00 0.00 C ATOM 870 O THR A 61 5.191 2.016 -2.154 1.00 0.00 O ATOM 871 CB THR A 61 3.542 1.099 -4.883 1.00 0.00 C ATOM 872 OG1 THR A 61 3.794 0.872 -6.259 1.00 0.00 O ATOM 873 CG2 THR A 61 3.244 2.578 -4.718 1.00 0.00 C ATOM 0 H THR A 61 3.959 0.106 -2.124 1.00 0.00 H new ATOM 0 HA THR A 61 5.404 0.066 -4.688 1.00 0.00 H new ATOM 0 HB THR A 61 2.677 0.540 -4.527 1.00 0.00 H new ATOM 0 HG1 THR A 61 4.113 1.700 -6.674 1.00 0.00 H new ATOM 0 HG21 THR A 61 2.407 2.854 -5.359 1.00 0.00 H new ATOM 0 HG22 THR A 61 2.989 2.784 -3.679 1.00 0.00 H new ATOM 0 HG23 THR A 61 4.122 3.160 -4.998 1.00 0.00 H new ATOM 881 N CYS A 62 6.359 2.498 -4.028 1.00 0.00 N ATOM 882 CA CYS A 62 7.069 3.606 -3.382 1.00 0.00 C ATOM 883 C CYS A 62 7.542 4.637 -4.403 1.00 0.00 C ATOM 884 O CYS A 62 7.635 4.348 -5.596 1.00 0.00 O ATOM 885 CB CYS A 62 8.284 3.074 -2.615 1.00 0.00 C ATOM 886 SG CYS A 62 7.876 2.110 -1.125 1.00 0.00 S ATOM 0 H CYS A 62 6.602 2.343 -5.006 1.00 0.00 H new ATOM 0 HA CYS A 62 6.372 4.088 -2.696 1.00 0.00 H new ATOM 0 HB2 CYS A 62 8.876 2.450 -3.285 1.00 0.00 H new ATOM 0 HB3 CYS A 62 8.912 3.916 -2.326 1.00 0.00 H new ATOM 891 N ILE A 63 7.858 5.834 -3.915 1.00 0.00 N ATOM 892 CA ILE A 63 8.343 6.919 -4.764 1.00 0.00 C ATOM 893 C ILE A 63 9.100 7.954 -3.934 1.00 0.00 C ATOM 894 O ILE A 63 9.018 7.953 -2.706 1.00 0.00 O ATOM 895 CB ILE A 63 7.193 7.625 -5.516 1.00 0.00 C ATOM 896 CG1 ILE A 63 6.317 8.419 -4.539 1.00 0.00 C ATOM 897 CG2 ILE A 63 6.362 6.616 -6.293 1.00 0.00 C ATOM 898 CD1 ILE A 63 5.698 7.570 -3.450 1.00 0.00 C ATOM 0 H ILE A 63 7.786 6.078 -2.927 1.00 0.00 H new ATOM 0 HA ILE A 63 9.011 6.468 -5.498 1.00 0.00 H new ATOM 0 HB ILE A 63 7.627 8.326 -6.229 1.00 0.00 H new ATOM 0 HG12 ILE A 63 6.919 9.202 -4.079 1.00 0.00 H new ATOM 0 HG13 ILE A 63 5.523 8.914 -5.097 1.00 0.00 H new ATOM 0 HG21 ILE A 63 5.557 7.133 -6.816 1.00 0.00 H new ATOM 0 HG22 ILE A 63 6.995 6.104 -7.018 1.00 0.00 H new ATOM 0 HG23 ILE A 63 5.937 5.887 -5.603 1.00 0.00 H new ATOM 0 HD11 ILE A 63 5.093 8.199 -2.798 1.00 0.00 H new ATOM 0 HD12 ILE A 63 5.068 6.803 -3.900 1.00 0.00 H new ATOM 0 HD13 ILE A 63 6.487 7.095 -2.866 1.00 0.00 H new ATOM 910 N PRO A 64 9.847 8.856 -4.592 1.00 0.00 N ATOM 911 CA PRO A 64 10.614 9.897 -3.902 1.00 0.00 C ATOM 912 C PRO A 64 9.723 10.847 -3.106 1.00 0.00 C ATOM 913 O PRO A 64 8.519 10.937 -3.347 1.00 0.00 O ATOM 914 CB PRO A 64 11.315 10.652 -5.040 1.00 0.00 C ATOM 915 CG PRO A 64 11.272 9.726 -6.207 1.00 0.00 C ATOM 916 CD PRO A 64 10.006 8.935 -6.053 1.00 0.00 C ATOM 0 HA PRO A 64 11.302 9.470 -3.172 1.00 0.00 H new ATOM 0 HB2 PRO A 64 10.806 11.590 -5.262 1.00 0.00 H new ATOM 0 HB3 PRO A 64 12.342 10.902 -4.773 1.00 0.00 H new ATOM 0 HG2 PRO A 64 11.276 10.279 -7.146 1.00 0.00 H new ATOM 0 HG3 PRO A 64 12.143 9.071 -6.219 1.00 0.00 H new ATOM 0 HD2 PRO A 64 9.159 9.432 -6.526 1.00 0.00 H new ATOM 0 HD3 PRO A 64 10.089 7.947 -6.505 1.00 0.00 H new ATOM 924 N TYR A 65 10.332 11.560 -2.167 1.00 0.00 N ATOM 925 CA TYR A 65 9.620 12.521 -1.332 1.00 0.00 C ATOM 926 C TYR A 65 9.128 13.690 -2.182 1.00 0.00 C ATOM 927 O TYR A 65 8.672 13.504 -3.311 1.00 0.00 O ATOM 928 CB TYR A 65 10.566 13.009 -0.217 1.00 0.00 C ATOM 929 CG TYR A 65 10.092 12.744 1.200 1.00 0.00 C ATOM 930 CD1 TYR A 65 9.075 11.837 1.473 1.00 0.00 C ATOM 931 CD2 TYR A 65 10.680 13.408 2.270 1.00 0.00 C ATOM 932 CE1 TYR A 65 8.658 11.603 2.769 1.00 0.00 C ATOM 933 CE2 TYR A 65 10.268 13.178 3.568 1.00 0.00 C ATOM 934 CZ TYR A 65 9.258 12.275 3.812 1.00 0.00 C ATOM 935 OH TYR A 65 8.847 12.041 5.104 1.00 0.00 O ATOM 0 H TYR A 65 11.329 11.490 -1.963 1.00 0.00 H new ATOM 0 HA TYR A 65 8.749 12.048 -0.879 1.00 0.00 H new ATOM 0 HB2 TYR A 65 11.537 12.532 -0.353 1.00 0.00 H new ATOM 0 HB3 TYR A 65 10.718 14.082 -0.337 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.603 11.307 0.659 1.00 0.00 H new ATOM 0 HD2 TYR A 65 11.473 14.117 2.083 1.00 0.00 H new ATOM 0 HE1 TYR A 65 7.865 10.896 2.964 1.00 0.00 H new ATOM 0 HE2 TYR A 65 10.736 13.704 4.387 1.00 0.00 H new ATOM 0 HH TYR A 65 7.883 11.866 5.114 1.00 0.00 H new ATOM 945 N VAL A 66 9.227 14.886 -1.633 1.00 0.00 N ATOM 946 CA VAL A 66 8.798 16.096 -2.330 1.00 0.00 C ATOM 947 C VAL A 66 9.995 16.959 -2.722 1.00 0.00 C ATOM 948 O VAL A 66 9.926 17.736 -3.675 1.00 0.00 O ATOM 949 CB VAL A 66 7.832 16.930 -1.464 1.00 0.00 C ATOM 950 CG1 VAL A 66 8.505 17.357 -0.168 1.00 0.00 C ATOM 951 CG2 VAL A 66 7.325 18.139 -2.237 1.00 0.00 C ATOM 0 H VAL A 66 9.603 15.052 -0.699 1.00 0.00 H new ATOM 0 HA VAL A 66 8.277 15.776 -3.232 1.00 0.00 H new ATOM 0 HB VAL A 66 6.974 16.307 -1.210 1.00 0.00 H new ATOM 0 HG11 VAL A 66 7.807 17.944 0.428 1.00 0.00 H new ATOM 0 HG12 VAL A 66 8.807 16.473 0.393 1.00 0.00 H new ATOM 0 HG13 VAL A 66 9.384 17.960 -0.396 1.00 0.00 H new ATOM 0 HG21 VAL A 66 6.645 18.714 -1.608 1.00 0.00 H new ATOM 0 HG22 VAL A 66 8.169 18.766 -2.527 1.00 0.00 H new ATOM 0 HG23 VAL A 66 6.798 17.805 -3.130 1.00 0.00 H new ATOM 961 N GLU A 67 11.091 16.820 -1.981 1.00 0.00 N ATOM 962 CA GLU A 67 12.300 17.588 -2.255 1.00 0.00 C ATOM 963 C GLU A 67 13.429 17.179 -1.313 1.00 0.00 C ATOM 964 O GLU A 67 13.308 17.442 -0.098 1.00 0.00 O ATOM 965 CB GLU A 67 12.021 19.085 -2.115 1.00 0.00 C ATOM 966 CG GLU A 67 12.782 19.941 -3.113 1.00 0.00 C ATOM 967 CD GLU A 67 12.215 21.343 -3.230 1.00 0.00 C ATOM 968 OE1 GLU A 67 11.074 21.483 -3.718 1.00 0.00 O ATOM 969 OE2 GLU A 67 12.912 22.300 -2.833 1.00 0.00 O ATOM 970 OXT GLU A 67 14.423 16.600 -1.799 1.00 0.00 O ATOM 0 H GLU A 67 11.166 16.183 -1.188 1.00 0.00 H new ATOM 0 HA GLU A 67 12.610 17.378 -3.279 1.00 0.00 H new ATOM 0 HB2 GLU A 67 10.952 19.260 -2.239 1.00 0.00 H new ATOM 0 HB3 GLU A 67 12.281 19.402 -1.105 1.00 0.00 H new ATOM 0 HG2 GLU A 67 13.828 20.000 -2.812 1.00 0.00 H new ATOM 0 HG3 GLU A 67 12.758 19.460 -4.091 1.00 0.00 H new TER 977 GLU A 67