USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 291 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 SER OG : rot 180:sc= 0.641 USER MOD Set 1.2: B 3 ASN : amide:sc= 1.15 X(o=1.8,f=1.3) USER MOD Set 2.1: A 15 GLN : amide:sc=-0.00922 X(o=0.062,f=0.17) USER MOD Set 2.2: A 19 TYR OH : rot 180:sc= 0.0711 USER MOD Single : A 5 GLN : amide:sc= 0.762 K(o=0.76,f=-0.022) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 18:sc= 0.146 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 21 ASN : amide:sc= 0.247 X(o=0.25,f=0) USER MOD Single : B 1 PHE N :NH3+ 128:sc= 0.0112 (180deg=0) USER MOD Single : B 4 GLN : amide:sc= 0.828 K(o=0.83,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.239 X(o=-0.24,f=-0.51) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.066 -1.049 -3.334 1.00 0.00 N ATOM 11 CA ILE A 2 0.345 0.192 -4.091 1.00 0.00 C ATOM 12 C ILE A 2 -0.319 1.453 -3.511 1.00 0.00 C ATOM 13 O ILE A 2 0.304 2.514 -3.484 1.00 0.00 O ATOM 14 CB ILE A 2 -0.043 -0.010 -5.581 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.307 1.234 -6.430 1.00 0.00 C ATOM 16 CG2 ILE A 2 -1.521 -0.410 -5.772 1.00 0.00 C ATOM 17 CD1 ILE A 2 -0.072 1.128 -7.912 1.00 0.00 C ATOM 0 HA ILE A 2 1.416 0.375 -4.003 1.00 0.00 H new ATOM 0 HB ILE A 2 0.555 -0.849 -5.937 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.195 2.102 -6.002 1.00 0.00 H new ATOM 0 HG13 ILE A 2 1.379 1.417 -6.356 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.729 -0.536 -6.834 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -1.715 -1.347 -5.250 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -2.165 0.371 -5.366 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.211 2.046 -8.427 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.451 0.284 -8.362 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.148 0.979 -8.003 1.00 0.00 H new ATOM 29 N VAL A 3 -1.568 1.359 -3.040 1.00 0.00 N ATOM 30 CA VAL A 3 -2.425 2.524 -2.738 1.00 0.00 C ATOM 31 C VAL A 3 -1.772 3.444 -1.715 1.00 0.00 C ATOM 32 O VAL A 3 -1.592 4.625 -1.962 1.00 0.00 O ATOM 33 CB VAL A 3 -3.806 2.082 -2.218 1.00 0.00 C ATOM 34 CG1 VAL A 3 -4.778 3.265 -2.145 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.418 0.997 -3.103 1.00 0.00 C ATOM 0 H VAL A 3 -2.022 0.465 -2.854 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.555 3.071 -3.672 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.647 1.681 -1.217 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -5.743 2.920 -1.775 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.379 4.022 -1.470 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.903 3.695 -3.139 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.392 0.710 -2.706 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.538 1.379 -4.117 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.762 0.127 -3.119 1.00 0.00 H new ATOM 45 N GLU A 4 -1.336 2.877 -0.599 1.00 0.00 N ATOM 46 CA GLU A 4 -0.641 3.575 0.501 1.00 0.00 C ATOM 47 C GLU A 4 0.901 3.555 0.372 1.00 0.00 C ATOM 48 O GLU A 4 1.626 3.732 1.355 1.00 0.00 O ATOM 49 CB GLU A 4 -1.134 3.004 1.841 1.00 0.00 C ATOM 50 CG GLU A 4 -0.799 1.513 1.976 1.00 0.00 C ATOM 51 CD GLU A 4 -1.270 0.956 3.333 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.438 0.509 3.437 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -0.475 0.949 4.305 1.00 0.00 O ATOM 0 H GLU A 4 -1.456 1.881 -0.417 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.894 4.634 0.448 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.678 3.556 2.663 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.212 3.144 1.923 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.273 0.957 1.167 1.00 0.00 H new ATOM 0 HG3 GLU A 4 0.277 1.369 1.874 1.00 0.00 H new ATOM 60 N GLN A 5 1.426 3.305 -0.832 1.00 0.00 N ATOM 61 CA GLN A 5 2.849 3.453 -1.177 1.00 0.00 C ATOM 62 C GLN A 5 3.084 4.466 -2.312 1.00 0.00 C ATOM 63 O GLN A 5 4.196 4.976 -2.444 1.00 0.00 O ATOM 64 CB GLN A 5 3.442 2.076 -1.524 1.00 0.00 C ATOM 65 CG GLN A 5 3.486 1.099 -0.334 1.00 0.00 C ATOM 66 CD GLN A 5 4.494 1.499 0.745 1.00 0.00 C ATOM 67 OE1 GLN A 5 5.634 1.051 0.767 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.129 2.348 1.684 1.00 0.00 N ATOM 0 H GLN A 5 0.859 2.985 -1.617 1.00 0.00 H new ATOM 0 HA GLN A 5 3.363 3.857 -0.305 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.855 1.630 -2.327 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.453 2.213 -1.907 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.493 1.037 0.112 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.734 0.103 -0.701 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.184 2.733 1.684 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.791 2.620 2.411 1.00 0.00 H new ATOM 77 N CYS A 6 2.041 4.781 -3.086 1.00 0.00 N ATOM 78 CA CYS A 6 2.013 5.789 -4.154 1.00 0.00 C ATOM 79 C CYS A 6 1.043 6.944 -3.844 1.00 0.00 C ATOM 80 O CYS A 6 1.292 8.077 -4.261 1.00 0.00 O ATOM 81 CB CYS A 6 1.619 5.117 -5.472 1.00 0.00 C ATOM 82 SG CYS A 6 2.885 4.112 -6.292 1.00 0.00 S ATOM 0 H CYS A 6 1.141 4.313 -2.979 1.00 0.00 H new ATOM 0 HA CYS A 6 3.011 6.220 -4.232 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.752 4.483 -5.284 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.300 5.894 -6.167 1.00 0.00 H new ATOM 87 N CYS A 7 -0.025 6.678 -3.085 1.00 0.00 N ATOM 88 CA CYS A 7 -0.726 7.682 -2.284 1.00 0.00 C ATOM 89 C CYS A 7 -0.266 7.524 -0.821 1.00 0.00 C ATOM 90 O CYS A 7 0.465 6.588 -0.495 1.00 0.00 O ATOM 91 CB CYS A 7 -2.246 7.551 -2.491 1.00 0.00 C ATOM 92 SG CYS A 7 -3.194 9.077 -2.270 1.00 0.00 S ATOM 0 H CYS A 7 -0.431 5.745 -3.010 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.482 8.698 -2.595 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.427 7.173 -3.497 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.627 6.803 -1.796 1.00 0.00 H new ATOM 97 N THR A 8 -0.634 8.456 0.060 1.00 0.00 N ATOM 98 CA THR A 8 -0.064 8.711 1.406 1.00 0.00 C ATOM 99 C THR A 8 1.433 9.087 1.432 1.00 0.00 C ATOM 100 O THR A 8 1.852 9.902 2.256 1.00 0.00 O ATOM 101 CB THR A 8 -0.437 7.585 2.399 1.00 0.00 C ATOM 102 OG1 THR A 8 -0.838 8.138 3.636 1.00 0.00 O ATOM 103 CG2 THR A 8 0.681 6.588 2.712 1.00 0.00 C ATOM 0 H THR A 8 -1.392 9.105 -0.153 1.00 0.00 H new ATOM 0 HA THR A 8 -0.544 9.626 1.752 1.00 0.00 H new ATOM 0 HB THR A 8 -1.235 7.043 1.891 1.00 0.00 H new ATOM 0 HG1 THR A 8 -1.073 7.416 4.256 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.316 5.841 3.417 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.997 6.095 1.793 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.528 7.117 3.150 1.00 0.00 H new ATOM 111 N SER A 9 2.239 8.547 0.512 1.00 0.00 N ATOM 112 CA SER A 9 3.644 8.886 0.247 1.00 0.00 C ATOM 113 C SER A 9 3.981 8.718 -1.243 1.00 0.00 C ATOM 114 O SER A 9 3.275 8.022 -1.974 1.00 0.00 O ATOM 115 CB SER A 9 4.576 7.995 1.084 1.00 0.00 C ATOM 116 OG SER A 9 4.580 8.402 2.444 1.00 0.00 O ATOM 0 H SER A 9 1.906 7.811 -0.111 1.00 0.00 H new ATOM 0 HA SER A 9 3.792 9.930 0.525 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.254 6.956 1.012 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.588 8.043 0.683 1.00 0.00 H new ATOM 0 HG SER A 9 3.795 8.962 2.620 1.00 0.00 H new ATOM 122 N ILE A 10 5.070 9.348 -1.695 1.00 0.00 N ATOM 123 CA ILE A 10 5.540 9.340 -3.093 1.00 0.00 C ATOM 124 C ILE A 10 6.097 7.963 -3.504 1.00 0.00 C ATOM 125 O ILE A 10 6.772 7.298 -2.713 1.00 0.00 O ATOM 126 CB ILE A 10 6.586 10.469 -3.287 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.889 11.839 -3.128 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.322 10.398 -4.637 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.796 13.070 -3.255 1.00 0.00 C ATOM 0 H ILE A 10 5.672 9.897 -1.081 1.00 0.00 H new ATOM 0 HA ILE A 10 4.692 9.530 -3.751 1.00 0.00 H new ATOM 0 HB ILE A 10 7.350 10.336 -2.521 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.101 11.913 -3.877 1.00 0.00 H new ATOM 0 HG13 ILE A 10 5.405 11.868 -2.152 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.038 11.217 -4.705 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.850 9.447 -4.714 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.600 10.479 -5.450 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.202 13.975 -3.126 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.570 13.032 -2.488 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.262 13.079 -4.241 1.00 0.00 H new ATOM 141 N CYS A 11 5.886 7.586 -4.771 1.00 0.00 N ATOM 142 CA CYS A 11 6.554 6.461 -5.436 1.00 0.00 C ATOM 143 C CYS A 11 7.201 6.869 -6.777 1.00 0.00 C ATOM 144 O CYS A 11 7.053 8.007 -7.236 1.00 0.00 O ATOM 145 CB CYS A 11 5.565 5.298 -5.588 1.00 0.00 C ATOM 146 SG CYS A 11 4.284 5.483 -6.854 1.00 0.00 S ATOM 0 H CYS A 11 5.226 8.070 -5.380 1.00 0.00 H new ATOM 0 HA CYS A 11 7.382 6.129 -4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 11 6.133 4.394 -5.808 1.00 0.00 H new ATOM 0 HB3 CYS A 11 5.074 5.140 -4.628 1.00 0.00 H new ATOM 151 N SER A 12 7.926 5.930 -7.392 1.00 0.00 N ATOM 152 CA SER A 12 8.684 6.105 -8.642 1.00 0.00 C ATOM 153 C SER A 12 8.257 5.100 -9.719 1.00 0.00 C ATOM 154 O SER A 12 7.636 4.076 -9.417 1.00 0.00 O ATOM 155 CB SER A 12 10.189 5.962 -8.363 1.00 0.00 C ATOM 156 OG SER A 12 10.638 6.959 -7.459 1.00 0.00 O ATOM 0 H SER A 12 8.006 4.984 -7.019 1.00 0.00 H new ATOM 0 HA SER A 12 8.470 7.105 -9.020 1.00 0.00 H new ATOM 0 HB2 SER A 12 10.393 4.974 -7.950 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.744 6.038 -9.298 1.00 0.00 H new ATOM 0 HG SER A 12 11.598 6.845 -7.297 1.00 0.00 H new ATOM 162 N LEU A 13 8.665 5.333 -10.974 1.00 0.00 N ATOM 163 CA LEU A 13 8.447 4.404 -12.094 1.00 0.00 C ATOM 164 C LEU A 13 8.941 2.976 -11.806 1.00 0.00 C ATOM 165 O LEU A 13 8.289 2.012 -12.196 1.00 0.00 O ATOM 166 CB LEU A 13 9.051 4.959 -13.399 1.00 0.00 C ATOM 167 CG LEU A 13 10.587 5.016 -13.543 1.00 0.00 C ATOM 168 CD1 LEU A 13 10.930 5.412 -14.979 1.00 0.00 C ATOM 169 CD2 LEU A 13 11.245 6.034 -12.613 1.00 0.00 C ATOM 0 H LEU A 13 9.162 6.182 -11.244 1.00 0.00 H new ATOM 0 HA LEU A 13 7.367 4.325 -12.222 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.664 4.359 -14.223 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.669 5.971 -13.535 1.00 0.00 H new ATOM 0 HG LEU A 13 10.965 4.028 -13.279 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.013 5.456 -15.095 1.00 0.00 H new ATOM 0 HD12 LEU A 13 10.521 4.673 -15.668 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.501 6.390 -15.199 1.00 0.00 H new ATOM 0 HD21 LEU A 13 12.324 6.022 -12.766 1.00 0.00 H new ATOM 0 HD22 LEU A 13 10.858 7.029 -12.831 1.00 0.00 H new ATOM 0 HD23 LEU A 13 11.023 5.778 -11.577 1.00 0.00 H new ATOM 181 N TYR A 14 10.025 2.839 -11.038 1.00 0.00 N ATOM 182 CA TYR A 14 10.600 1.557 -10.615 1.00 0.00 C ATOM 183 C TYR A 14 9.629 0.688 -9.791 1.00 0.00 C ATOM 184 O TYR A 14 9.732 -0.539 -9.817 1.00 0.00 O ATOM 185 CB TYR A 14 11.869 1.850 -9.801 1.00 0.00 C ATOM 186 CG TYR A 14 12.846 2.805 -10.467 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.396 2.494 -11.727 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.183 4.020 -9.836 1.00 0.00 C ATOM 189 CE1 TYR A 14 14.276 3.395 -12.358 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.062 4.922 -10.465 1.00 0.00 C ATOM 191 CZ TYR A 14 14.611 4.613 -11.728 1.00 0.00 C ATOM 192 OH TYR A 14 15.460 5.493 -12.330 1.00 0.00 O ATOM 0 H TYR A 14 10.544 3.642 -10.682 1.00 0.00 H new ATOM 0 HA TYR A 14 10.826 0.979 -11.511 1.00 0.00 H new ATOM 0 HB2 TYR A 14 11.577 2.265 -8.836 1.00 0.00 H new ATOM 0 HB3 TYR A 14 12.381 0.909 -9.601 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.142 1.562 -12.210 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.766 4.259 -8.869 1.00 0.00 H new ATOM 0 HE1 TYR A 14 14.694 3.154 -13.324 1.00 0.00 H new ATOM 0 HE2 TYR A 14 14.317 5.853 -9.980 1.00 0.00 H new ATOM 0 HH TYR A 14 15.578 6.278 -11.756 1.00 0.00 H new ATOM 202 N GLN A 15 8.672 1.310 -9.092 1.00 0.00 N ATOM 203 CA GLN A 15 7.570 0.628 -8.402 1.00 0.00 C ATOM 204 C GLN A 15 6.358 0.442 -9.328 1.00 0.00 C ATOM 205 O GLN A 15 5.819 -0.661 -9.427 1.00 0.00 O ATOM 206 CB GLN A 15 7.177 1.418 -7.142 1.00 0.00 C ATOM 207 CG GLN A 15 8.261 1.453 -6.053 1.00 0.00 C ATOM 208 CD GLN A 15 8.581 0.065 -5.496 1.00 0.00 C ATOM 209 OE1 GLN A 15 9.674 -0.463 -5.654 1.00 0.00 O ATOM 210 NE2 GLN A 15 7.648 -0.586 -4.832 1.00 0.00 N ATOM 0 H GLN A 15 8.641 2.324 -8.988 1.00 0.00 H new ATOM 0 HA GLN A 15 7.910 -0.365 -8.108 1.00 0.00 H new ATOM 0 HB2 GLN A 15 6.935 2.441 -7.430 1.00 0.00 H new ATOM 0 HB3 GLN A 15 6.271 0.982 -6.722 1.00 0.00 H new ATOM 0 HG2 GLN A 15 9.169 1.894 -6.464 1.00 0.00 H new ATOM 0 HG3 GLN A 15 7.933 2.100 -5.240 1.00 0.00 H new ATOM 0 HE21 GLN A 15 6.732 -0.161 -4.691 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.842 -1.515 -4.459 1.00 0.00 H new ATOM 219 N LEU A 16 5.951 1.490 -10.053 1.00 0.00 N ATOM 220 CA LEU A 16 4.768 1.468 -10.926 1.00 0.00 C ATOM 221 C LEU A 16 4.876 0.431 -12.065 1.00 0.00 C ATOM 222 O LEU A 16 3.891 -0.227 -12.400 1.00 0.00 O ATOM 223 CB LEU A 16 4.535 2.880 -11.478 1.00 0.00 C ATOM 224 CG LEU A 16 4.162 3.956 -10.438 1.00 0.00 C ATOM 225 CD1 LEU A 16 4.353 5.343 -11.046 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.704 3.843 -9.990 1.00 0.00 C ATOM 0 H LEU A 16 6.437 2.387 -10.051 1.00 0.00 H new ATOM 0 HA LEU A 16 3.911 1.155 -10.329 1.00 0.00 H new ATOM 0 HB2 LEU A 16 5.439 3.201 -11.996 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.741 2.832 -12.223 1.00 0.00 H new ATOM 0 HG LEU A 16 4.811 3.804 -9.575 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.089 6.102 -10.310 1.00 0.00 H new ATOM 0 HD12 LEU A 16 5.394 5.470 -11.341 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.712 5.448 -11.921 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.487 4.621 -9.258 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.048 3.963 -10.852 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.536 2.864 -9.540 1.00 0.00 H new ATOM 238 N GLU A 17 6.081 0.218 -12.602 1.00 0.00 N ATOM 239 CA GLU A 17 6.392 -0.814 -13.604 1.00 0.00 C ATOM 240 C GLU A 17 6.343 -2.262 -13.063 1.00 0.00 C ATOM 241 O GLU A 17 6.372 -3.215 -13.844 1.00 0.00 O ATOM 242 CB GLU A 17 7.777 -0.542 -14.208 1.00 0.00 C ATOM 243 CG GLU A 17 7.760 0.609 -15.222 1.00 0.00 C ATOM 244 CD GLU A 17 9.140 0.766 -15.891 1.00 0.00 C ATOM 245 OE1 GLU A 17 9.420 0.048 -16.883 1.00 0.00 O ATOM 246 OE2 GLU A 17 9.958 1.600 -15.434 1.00 0.00 O1- ATOM 0 H GLU A 17 6.895 0.776 -12.345 1.00 0.00 H new ATOM 0 HA GLU A 17 5.610 -0.745 -14.360 1.00 0.00 H new ATOM 0 HB2 GLU A 17 8.479 -0.307 -13.408 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.141 -1.446 -14.696 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.001 0.420 -15.982 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.485 1.537 -14.721 1.00 0.00 H new ATOM 253 N ASN A 18 6.251 -2.448 -11.743 1.00 0.00 N ATOM 254 CA ASN A 18 6.000 -3.750 -11.109 1.00 0.00 C ATOM 255 C ASN A 18 4.499 -4.001 -10.856 1.00 0.00 C ATOM 256 O ASN A 18 4.042 -5.138 -10.983 1.00 0.00 O ATOM 257 CB ASN A 18 6.813 -3.866 -9.805 1.00 0.00 C ATOM 258 CG ASN A 18 8.324 -3.831 -9.991 1.00 0.00 C ATOM 259 OD1 ASN A 18 8.872 -4.002 -11.073 1.00 0.00 O ATOM 260 ND2 ASN A 18 9.059 -3.643 -8.919 1.00 0.00 N ATOM 0 H ASN A 18 6.350 -1.686 -11.072 1.00 0.00 H new ATOM 0 HA ASN A 18 6.329 -4.525 -11.801 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.524 -3.053 -9.139 1.00 0.00 H new ATOM 0 HB3 ASN A 18 6.544 -4.797 -9.307 1.00 0.00 H new ATOM 0 HD21 ASN A 18 10.076 -3.640 -8.992 1.00 0.00 H new ATOM 0 HD22 ASN A 18 8.612 -3.500 -8.013 1.00 0.00 H new ATOM 267 N TYR A 19 3.715 -2.963 -10.533 1.00 0.00 N ATOM 268 CA TYR A 19 2.297 -3.106 -10.158 1.00 0.00 C ATOM 269 C TYR A 19 1.372 -3.411 -11.350 1.00 0.00 C ATOM 270 O TYR A 19 0.313 -4.017 -11.176 1.00 0.00 O ATOM 271 CB TYR A 19 1.812 -1.839 -9.443 1.00 0.00 C ATOM 272 CG TYR A 19 2.554 -1.454 -8.174 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.708 -2.374 -7.118 1.00 0.00 C ATOM 274 CD2 TYR A 19 3.025 -0.137 -8.018 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.348 -1.980 -5.924 1.00 0.00 C ATOM 276 CE2 TYR A 19 3.679 0.255 -6.839 1.00 0.00 C ATOM 277 CZ TYR A 19 3.852 -0.668 -5.788 1.00 0.00 C ATOM 278 OH TYR A 19 4.484 -0.284 -4.643 1.00 0.00 O ATOM 0 H TYR A 19 4.045 -1.998 -10.524 1.00 0.00 H new ATOM 0 HA TYR A 19 2.244 -3.966 -9.491 1.00 0.00 H new ATOM 0 HB2 TYR A 19 1.877 -1.006 -10.143 1.00 0.00 H new ATOM 0 HB3 TYR A 19 0.758 -1.968 -9.197 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.336 -3.382 -7.223 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.882 0.579 -8.813 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.453 -2.684 -5.112 1.00 0.00 H new ATOM 0 HE2 TYR A 19 4.050 1.264 -6.737 1.00 0.00 H new ATOM 0 HH TYR A 19 4.767 0.651 -4.723 1.00 0.00 H new ATOM 288 N CYS A 20 1.774 -3.024 -12.563 1.00 0.00 N ATOM 289 CA CYS A 20 1.078 -3.345 -13.813 1.00 0.00 C ATOM 290 C CYS A 20 1.136 -4.838 -14.201 1.00 0.00 C ATOM 291 O CYS A 20 0.266 -5.331 -14.919 1.00 0.00 O ATOM 292 CB CYS A 20 1.727 -2.510 -14.915 1.00 0.00 C ATOM 293 SG CYS A 20 3.510 -2.766 -15.096 1.00 0.00 S ATOM 0 H CYS A 20 2.614 -2.464 -12.708 1.00 0.00 H new ATOM 0 HA CYS A 20 0.021 -3.118 -13.677 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.241 -2.741 -15.863 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.543 -1.455 -14.711 1.00 0.00 H new ATOM 298 N ASN A 21 2.181 -5.539 -13.746 1.00 0.00 N ATOM 299 CA ASN A 21 2.489 -6.955 -13.991 1.00 0.00 C ATOM 300 C ASN A 21 2.252 -7.399 -15.452 1.00 0.00 C ATOM 301 O ASN A 21 2.025 -8.583 -15.740 1.00 0.00 O ATOM 302 CB ASN A 21 1.818 -7.837 -12.912 1.00 0.00 C ATOM 303 CG ASN A 21 0.297 -7.910 -12.984 1.00 0.00 C ATOM 304 OD1 ASN A 21 -0.419 -7.333 -12.176 1.00 0.00 O ATOM 305 ND2 ASN A 21 -0.250 -8.647 -13.924 1.00 0.00 N ATOM 0 H ASN A 21 2.886 -5.100 -13.153 1.00 0.00 H new ATOM 0 HA ASN A 21 3.564 -7.098 -13.881 1.00 0.00 H new ATOM 0 HB2 ASN A 21 2.218 -8.848 -12.992 1.00 0.00 H new ATOM 0 HB3 ASN A 21 2.101 -7.459 -11.930 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.265 -8.735 -13.977 1.00 0.00 H new ATOM 0 HD22 ASN A 21 0.340 -9.131 -14.601 1.00 0.00 H new ATOM 313 N PHE B 1 9.499 10.234 -16.593 1.00 0.00 N ATOM 314 CA PHE B 1 8.751 10.263 -15.336 1.00 0.00 C ATOM 315 C PHE B 1 9.204 11.411 -14.410 1.00 0.00 C ATOM 316 O PHE B 1 10.378 11.794 -14.406 1.00 0.00 O ATOM 317 CB PHE B 1 8.892 8.900 -14.638 1.00 0.00 C ATOM 318 CG PHE B 1 8.065 8.748 -13.374 1.00 0.00 C ATOM 319 CD1 PHE B 1 6.713 8.362 -13.457 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.639 9.007 -12.115 1.00 0.00 C ATOM 321 CE1 PHE B 1 5.940 8.239 -12.287 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.865 8.887 -10.949 1.00 0.00 C ATOM 323 CZ PHE B 1 6.517 8.500 -11.032 1.00 0.00 C ATOM 0 H1 PHE B 1 9.882 9.279 -16.747 1.00 0.00 H new ATOM 0 H2 PHE B 1 8.866 10.484 -17.379 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.281 10.918 -16.547 1.00 0.00 H new ATOM 0 HA PHE B 1 7.702 10.453 -15.564 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.606 8.116 -15.340 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.942 8.740 -14.391 1.00 0.00 H new ATOM 0 HD1 PHE B 1 6.268 8.160 -14.420 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.677 9.299 -12.045 1.00 0.00 H new ATOM 0 HE1 PHE B 1 4.903 7.944 -12.354 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.308 9.093 -9.986 1.00 0.00 H new ATOM 0 HZ PHE B 1 5.925 8.403 -10.134 1.00 0.00 H new ATOM 333 N VAL B 2 8.278 11.930 -13.595 1.00 0.00 N ATOM 334 CA VAL B 2 8.530 12.919 -12.529 1.00 0.00 C ATOM 335 C VAL B 2 7.769 12.496 -11.269 1.00 0.00 C ATOM 336 O VAL B 2 6.561 12.247 -11.331 1.00 0.00 O ATOM 337 CB VAL B 2 8.116 14.344 -12.962 1.00 0.00 C ATOM 338 CG1 VAL B 2 8.434 15.379 -11.872 1.00 0.00 C ATOM 339 CG2 VAL B 2 8.834 14.798 -14.241 1.00 0.00 C ATOM 0 H VAL B 2 7.295 11.666 -13.659 1.00 0.00 H new ATOM 0 HA VAL B 2 9.600 12.947 -12.323 1.00 0.00 H new ATOM 0 HB VAL B 2 7.042 14.290 -13.140 1.00 0.00 H new ATOM 0 HG11 VAL B 2 8.130 16.369 -12.211 1.00 0.00 H new ATOM 0 HG12 VAL B 2 7.893 15.125 -10.960 1.00 0.00 H new ATOM 0 HG13 VAL B 2 9.505 15.378 -11.671 1.00 0.00 H new ATOM 0 HG21 VAL B 2 8.509 15.805 -14.503 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.911 14.797 -14.074 1.00 0.00 H new ATOM 0 HG23 VAL B 2 8.593 14.115 -15.056 1.00 0.00 H new ATOM 349 N ASN B 3 8.458 12.425 -10.124 1.00 0.00 N ATOM 350 CA ASN B 3 7.855 12.009 -8.854 1.00 0.00 C ATOM 351 C ASN B 3 6.700 12.920 -8.415 1.00 0.00 C ATOM 352 O ASN B 3 6.771 14.148 -8.509 1.00 0.00 O ATOM 353 CB ASN B 3 8.898 11.962 -7.732 1.00 0.00 C ATOM 354 CG ASN B 3 9.873 10.805 -7.861 1.00 0.00 C ATOM 355 OD1 ASN B 3 11.023 10.970 -8.244 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.448 9.600 -7.556 1.00 0.00 N ATOM 0 H ASN B 3 9.449 12.655 -10.053 1.00 0.00 H new ATOM 0 HA ASN B 3 7.455 11.011 -9.033 1.00 0.00 H new ATOM 0 HB2 ASN B 3 9.456 12.898 -7.726 1.00 0.00 H new ATOM 0 HB3 ASN B 3 8.385 11.890 -6.773 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.077 8.801 -7.638 1.00 0.00 H new ATOM 0 HD22 ASN B 3 8.489 9.463 -7.237 1.00 0.00 H new ATOM 363 N GLN B 4 5.652 12.287 -7.890 1.00 0.00 N ATOM 364 CA GLN B 4 4.432 12.898 -7.383 1.00 0.00 C ATOM 365 C GLN B 4 3.638 11.849 -6.591 1.00 0.00 C ATOM 366 O GLN B 4 3.788 10.641 -6.798 1.00 0.00 O ATOM 367 CB GLN B 4 3.599 13.465 -8.553 1.00 0.00 C ATOM 368 CG GLN B 4 3.161 12.422 -9.599 1.00 0.00 C ATOM 369 CD GLN B 4 2.861 13.068 -10.949 1.00 0.00 C ATOM 370 OE1 GLN B 4 1.751 13.499 -11.235 1.00 0.00 O ATOM 371 NE2 GLN B 4 3.838 13.176 -11.826 1.00 0.00 N ATOM 0 H GLN B 4 5.635 11.271 -7.804 1.00 0.00 H new ATOM 0 HA GLN B 4 4.678 13.726 -6.718 1.00 0.00 H new ATOM 0 HB2 GLN B 4 2.710 13.947 -8.147 1.00 0.00 H new ATOM 0 HB3 GLN B 4 4.181 14.239 -9.054 1.00 0.00 H new ATOM 0 HG2 GLN B 4 3.946 11.675 -9.719 1.00 0.00 H new ATOM 0 HG3 GLN B 4 2.275 11.898 -9.241 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.767 12.821 -11.600 1.00 0.00 H new ATOM 0 HE22 GLN B 4 3.665 13.614 -12.731 1.00 0.00 H new ATOM 380 N HIS B 5 2.766 12.314 -5.704 1.00 0.00 N ATOM 381 CA HIS B 5 1.700 11.490 -5.121 1.00 0.00 C ATOM 382 C HIS B 5 0.672 11.119 -6.201 1.00 0.00 C ATOM 383 O HIS B 5 0.289 11.962 -7.018 1.00 0.00 O ATOM 384 CB HIS B 5 1.020 12.228 -3.959 1.00 0.00 C ATOM 385 CG HIS B 5 1.921 12.538 -2.788 1.00 0.00 C ATOM 386 ND1 HIS B 5 1.840 11.947 -1.522 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.911 13.479 -2.774 1.00 0.00 C ATOM 388 CE1 HIS B 5 2.776 12.556 -0.772 1.00 0.00 C ATOM 389 NE2 HIS B 5 3.423 13.486 -1.494 1.00 0.00 N ATOM 0 H HIS B 5 2.774 13.276 -5.364 1.00 0.00 H new ATOM 0 HA HIS B 5 2.141 10.574 -4.728 1.00 0.00 H new ATOM 0 HB2 HIS B 5 0.603 13.162 -4.335 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.183 11.626 -3.605 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.230 14.095 -3.602 1.00 0.00 H new ATOM 0 HE1 HIS B 5 2.979 12.329 0.264 1.00 0.00 H new ATOM 0 HE2 HIS B 5 4.167 14.094 -1.153 1.00 0.00 H new ATOM 397 N LEU B 6 0.221 9.865 -6.206 1.00 0.00 N ATOM 398 CA LEU B 6 -0.696 9.290 -7.194 1.00 0.00 C ATOM 399 C LEU B 6 -1.796 8.501 -6.483 1.00 0.00 C ATOM 400 O LEU B 6 -1.512 7.590 -5.710 1.00 0.00 O ATOM 401 CB LEU B 6 0.090 8.374 -8.147 1.00 0.00 C ATOM 402 CG LEU B 6 1.003 9.120 -9.127 1.00 0.00 C ATOM 403 CD1 LEU B 6 1.956 8.122 -9.780 1.00 0.00 C ATOM 404 CD2 LEU B 6 0.206 9.840 -10.216 1.00 0.00 C ATOM 0 H LEU B 6 0.496 9.191 -5.491 1.00 0.00 H new ATOM 0 HA LEU B 6 -1.160 10.090 -7.771 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.695 7.687 -7.555 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -0.616 7.768 -8.715 1.00 0.00 H new ATOM 0 HG LEU B 6 1.556 9.872 -8.565 1.00 0.00 H new ATOM 0 HD11 LEU B 6 2.609 8.646 -10.479 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.560 7.639 -9.012 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.381 7.368 -10.317 1.00 0.00 H new ATOM 0 HD21 LEU B 6 0.892 10.355 -10.888 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -0.378 9.113 -10.781 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -0.465 10.566 -9.756 1.00 0.00 H new ATOM 416 N CYS B 7 -3.052 8.846 -6.762 1.00 0.00 N ATOM 417 CA CYS B 7 -4.224 8.351 -6.025 1.00 0.00 C ATOM 418 C CYS B 7 -5.411 8.058 -6.962 1.00 0.00 C ATOM 419 O CYS B 7 -5.531 8.672 -8.024 1.00 0.00 O ATOM 420 CB CYS B 7 -4.601 9.390 -4.952 1.00 0.00 C ATOM 421 SG CYS B 7 -4.933 8.740 -3.289 1.00 0.00 S ATOM 0 H CYS B 7 -3.293 9.487 -7.518 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.972 7.404 -5.548 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -3.793 10.118 -4.880 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.485 9.929 -5.292 1.00 0.00 H new ATOM 426 N GLY B 8 -6.304 7.140 -6.574 1.00 0.00 N ATOM 427 CA GLY B 8 -7.544 6.836 -7.306 1.00 0.00 C ATOM 428 C GLY B 8 -7.327 6.518 -8.793 1.00 0.00 C ATOM 429 O GLY B 8 -6.433 5.750 -9.157 1.00 0.00 O ATOM 0 H GLY B 8 -6.186 6.578 -5.731 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -8.036 5.987 -6.831 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -8.222 7.685 -7.221 1.00 0.00 H new ATOM 433 N SER B 9 -8.120 7.139 -9.670 1.00 0.00 N ATOM 434 CA SER B 9 -8.011 6.978 -11.131 1.00 0.00 C ATOM 435 C SER B 9 -6.654 7.428 -11.690 1.00 0.00 C ATOM 436 O SER B 9 -6.145 6.815 -12.629 1.00 0.00 O ATOM 437 CB SER B 9 -9.125 7.767 -11.833 1.00 0.00 C ATOM 438 OG SER B 9 -10.401 7.376 -11.345 1.00 0.00 O ATOM 0 H SER B 9 -8.865 7.776 -9.387 1.00 0.00 H new ATOM 0 HA SER B 9 -8.109 5.911 -11.329 1.00 0.00 H new ATOM 0 HB2 SER B 9 -8.979 8.835 -11.670 1.00 0.00 H new ATOM 0 HB3 SER B 9 -9.074 7.599 -12.909 1.00 0.00 H new ATOM 0 HG SER B 9 -11.098 7.891 -11.803 1.00 0.00 H new ATOM 444 N HIS B 10 -6.022 8.450 -11.098 1.00 0.00 N ATOM 445 CA HIS B 10 -4.700 8.946 -11.518 1.00 0.00 C ATOM 446 C HIS B 10 -3.590 7.916 -11.283 1.00 0.00 C ATOM 447 O HIS B 10 -2.666 7.824 -12.088 1.00 0.00 O ATOM 448 CB HIS B 10 -4.377 10.259 -10.786 1.00 0.00 C ATOM 449 CG HIS B 10 -5.407 11.349 -10.980 1.00 0.00 C ATOM 450 ND1 HIS B 10 -5.978 12.116 -9.959 1.00 0.00 N ATOM 451 CD2 HIS B 10 -5.947 11.736 -12.172 1.00 0.00 C ATOM 452 CE1 HIS B 10 -6.848 12.947 -10.561 1.00 0.00 C ATOM 453 NE2 HIS B 10 -6.848 12.740 -11.889 1.00 0.00 N ATOM 0 H HIS B 10 -6.415 8.961 -10.308 1.00 0.00 H new ATOM 0 HA HIS B 10 -4.743 9.128 -12.592 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -4.280 10.053 -9.720 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -3.409 10.624 -11.130 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -5.714 11.334 -13.147 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -7.459 13.676 -10.050 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -7.418 13.241 -12.571 1.00 0.00 H new ATOM 461 N LEU B 11 -3.702 7.099 -10.232 1.00 0.00 N ATOM 462 CA LEU B 11 -2.783 5.992 -9.948 1.00 0.00 C ATOM 463 C LEU B 11 -2.893 4.872 -10.995 1.00 0.00 C ATOM 464 O LEU B 11 -1.877 4.392 -11.501 1.00 0.00 O ATOM 465 CB LEU B 11 -3.083 5.489 -8.526 1.00 0.00 C ATOM 466 CG LEU B 11 -2.197 4.347 -8.008 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.723 4.742 -7.987 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.644 4.005 -6.584 1.00 0.00 C ATOM 0 H LEU B 11 -4.447 7.190 -9.542 1.00 0.00 H new ATOM 0 HA LEU B 11 -1.751 6.339 -10.006 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.993 6.331 -7.839 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -4.121 5.159 -8.492 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.303 3.491 -8.674 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.128 3.908 -7.615 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.400 4.996 -8.997 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.587 5.605 -7.335 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.028 3.195 -6.194 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.534 4.883 -5.947 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.688 3.693 -6.595 1.00 0.00 H new ATOM 480 N VAL B 12 -4.125 4.500 -11.361 1.00 0.00 N ATOM 481 CA VAL B 12 -4.408 3.482 -12.388 1.00 0.00 C ATOM 482 C VAL B 12 -3.931 3.949 -13.768 1.00 0.00 C ATOM 483 O VAL B 12 -3.305 3.178 -14.494 1.00 0.00 O ATOM 484 CB VAL B 12 -5.908 3.123 -12.409 1.00 0.00 C ATOM 485 CG1 VAL B 12 -6.236 2.064 -13.471 1.00 0.00 C ATOM 486 CG2 VAL B 12 -6.360 2.561 -11.053 1.00 0.00 C ATOM 0 H VAL B 12 -4.967 4.901 -10.948 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.853 2.580 -12.131 1.00 0.00 H new ATOM 0 HB VAL B 12 -6.432 4.051 -12.640 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -7.303 1.844 -13.448 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.965 2.441 -14.457 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -5.673 1.154 -13.263 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -7.421 2.316 -11.096 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.789 1.661 -10.824 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -6.191 3.306 -10.276 1.00 0.00 H new ATOM 496 N GLU B 13 -4.149 5.220 -14.118 1.00 0.00 N ATOM 497 CA GLU B 13 -3.643 5.810 -15.363 1.00 0.00 C ATOM 498 C GLU B 13 -2.110 5.885 -15.382 1.00 0.00 C ATOM 499 O GLU B 13 -1.496 5.489 -16.369 1.00 0.00 O ATOM 500 CB GLU B 13 -4.241 7.211 -15.574 1.00 0.00 C ATOM 501 CG GLU B 13 -5.721 7.192 -15.979 1.00 0.00 C ATOM 502 CD GLU B 13 -5.918 6.710 -17.429 1.00 0.00 C ATOM 503 OE1 GLU B 13 -5.734 7.521 -18.370 1.00 0.00 O1- ATOM 504 OE2 GLU B 13 -6.273 5.525 -17.634 1.00 0.00 O ATOM 0 H GLU B 13 -4.684 5.872 -13.544 1.00 0.00 H new ATOM 0 HA GLU B 13 -3.953 5.158 -16.180 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -4.132 7.786 -14.654 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -3.669 7.729 -16.344 1.00 0.00 H new ATOM 0 HG2 GLU B 13 -6.273 6.540 -15.302 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -6.139 8.193 -15.870 1.00 0.00 H new ATOM 511 N ALA B 14 -1.469 6.338 -14.299 1.00 0.00 N ATOM 512 CA ALA B 14 -0.017 6.508 -14.252 1.00 0.00 C ATOM 513 C ALA B 14 0.751 5.185 -14.414 1.00 0.00 C ATOM 514 O ALA B 14 1.747 5.149 -15.142 1.00 0.00 O ATOM 515 CB ALA B 14 0.352 7.208 -12.942 1.00 0.00 C ATOM 0 H ALA B 14 -1.943 6.596 -13.433 1.00 0.00 H new ATOM 0 HA ALA B 14 0.281 7.122 -15.102 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.433 7.342 -12.893 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.136 8.182 -12.900 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.023 6.600 -12.099 1.00 0.00 H new ATOM 521 N LEU B 15 0.281 4.087 -13.804 1.00 0.00 N ATOM 522 CA LEU B 15 0.935 2.780 -13.954 1.00 0.00 C ATOM 523 C LEU B 15 0.689 2.176 -15.343 1.00 0.00 C ATOM 524 O LEU B 15 1.598 1.578 -15.915 1.00 0.00 O ATOM 525 CB LEU B 15 0.594 1.837 -12.784 1.00 0.00 C ATOM 526 CG LEU B 15 -0.849 1.294 -12.708 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.053 0.018 -13.531 1.00 0.00 C ATOM 528 CD2 LEU B 15 -1.201 0.943 -11.261 1.00 0.00 C ATOM 0 H LEU B 15 -0.545 4.078 -13.206 1.00 0.00 H new ATOM 0 HA LEU B 15 2.013 2.931 -13.897 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.273 0.985 -12.829 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.805 2.364 -11.854 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.485 2.084 -13.108 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.087 -0.314 -13.437 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.831 0.221 -14.579 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.386 -0.762 -13.164 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -2.221 0.561 -11.217 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.512 0.182 -10.893 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.121 1.835 -10.640 1.00 0.00 H new ATOM 540 N TYR B 16 -0.491 2.400 -15.931 1.00 0.00 N ATOM 541 CA TYR B 16 -0.780 2.026 -17.318 1.00 0.00 C ATOM 542 C TYR B 16 0.150 2.768 -18.289 1.00 0.00 C ATOM 543 O TYR B 16 0.755 2.146 -19.163 1.00 0.00 O ATOM 544 CB TYR B 16 -2.265 2.298 -17.623 1.00 0.00 C ATOM 545 CG TYR B 16 -2.558 2.779 -19.033 1.00 0.00 C ATOM 546 CD1 TYR B 16 -2.376 1.919 -20.133 1.00 0.00 C ATOM 547 CD2 TYR B 16 -2.936 4.120 -19.243 1.00 0.00 C ATOM 548 CE1 TYR B 16 -2.593 2.395 -21.442 1.00 0.00 C ATOM 549 CE2 TYR B 16 -3.171 4.593 -20.548 1.00 0.00 C ATOM 550 CZ TYR B 16 -3.002 3.730 -21.652 1.00 0.00 C ATOM 551 OH TYR B 16 -3.216 4.177 -22.920 1.00 0.00 O ATOM 0 H TYR B 16 -1.275 2.847 -15.456 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.592 0.961 -17.453 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -2.830 1.383 -17.444 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -2.634 3.043 -16.918 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -2.070 0.895 -19.974 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -3.046 4.787 -18.401 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -2.446 1.737 -22.286 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.480 5.616 -20.704 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.494 5.116 -22.893 1.00 0.00 H new ATOM 561 N LEU B 17 0.313 4.079 -18.106 1.00 0.00 N ATOM 562 CA LEU B 17 1.092 4.942 -18.996 1.00 0.00 C ATOM 563 C LEU B 17 2.597 4.641 -18.947 1.00 0.00 C ATOM 564 O LEU B 17 3.254 4.619 -19.990 1.00 0.00 O ATOM 565 CB LEU B 17 0.838 6.407 -18.607 1.00 0.00 C ATOM 566 CG LEU B 17 -0.505 6.993 -19.081 1.00 0.00 C ATOM 567 CD1 LEU B 17 -0.732 8.357 -18.424 1.00 0.00 C ATOM 568 CD2 LEU B 17 -0.552 7.184 -20.599 1.00 0.00 C ATOM 0 H LEU B 17 -0.101 4.581 -17.320 1.00 0.00 H new ATOM 0 HA LEU B 17 0.768 4.750 -20.019 1.00 0.00 H new ATOM 0 HB2 LEU B 17 0.889 6.491 -17.521 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.645 7.018 -19.012 1.00 0.00 H new ATOM 0 HG LEU B 17 -1.281 6.282 -18.796 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -1.683 8.769 -18.761 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.751 8.240 -17.340 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.076 9.034 -18.702 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -1.519 7.599 -20.884 1.00 0.00 H new ATOM 0 HD22 LEU B 17 0.241 7.867 -20.904 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.411 6.222 -21.091 1.00 0.00 H new ATOM 580 N VAL B 18 3.148 4.397 -17.752 1.00 0.00 N ATOM 581 CA VAL B 18 4.589 4.151 -17.564 1.00 0.00 C ATOM 582 C VAL B 18 5.007 2.728 -17.959 1.00 0.00 C ATOM 583 O VAL B 18 6.142 2.511 -18.386 1.00 0.00 O ATOM 584 CB VAL B 18 4.984 4.506 -16.119 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.592 3.451 -15.086 1.00 0.00 C ATOM 586 CG2 VAL B 18 6.481 4.733 -15.957 1.00 0.00 C ATOM 0 H VAL B 18 2.610 4.364 -16.886 1.00 0.00 H new ATOM 0 HA VAL B 18 5.140 4.801 -18.244 1.00 0.00 H new ATOM 0 HB VAL B 18 4.426 5.424 -15.934 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.906 3.778 -14.095 1.00 0.00 H new ATOM 0 HG12 VAL B 18 3.511 3.315 -15.097 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.079 2.506 -15.328 1.00 0.00 H new ATOM 0 HG21 VAL B 18 6.701 4.980 -14.918 1.00 0.00 H new ATOM 0 HG22 VAL B 18 7.019 3.827 -16.236 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.796 5.555 -16.600 1.00 0.00 H new ATOM 596 N CYS B 19 4.084 1.766 -17.852 1.00 0.00 N ATOM 597 CA CYS B 19 4.343 0.342 -18.112 1.00 0.00 C ATOM 598 C CYS B 19 3.902 -0.144 -19.506 1.00 0.00 C ATOM 599 O CYS B 19 4.533 -1.027 -20.091 1.00 0.00 O ATOM 600 CB CYS B 19 3.633 -0.450 -17.016 1.00 0.00 C ATOM 601 SG CYS B 19 3.955 -2.227 -17.001 1.00 0.00 S ATOM 0 H CYS B 19 3.120 1.956 -17.578 1.00 0.00 H new ATOM 0 HA CYS B 19 5.422 0.186 -18.100 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.924 -0.038 -16.049 1.00 0.00 H new ATOM 0 HB3 CYS B 19 2.559 -0.295 -17.119 1.00 0.00 H new ATOM 606 N GLY B 20 2.812 0.416 -20.037 1.00 0.00 N ATOM 607 CA GLY B 20 2.141 -0.054 -21.257 1.00 0.00 C ATOM 608 C GLY B 20 1.239 -1.283 -21.047 1.00 0.00 C ATOM 609 O GLY B 20 0.938 -2.002 -22.000 1.00 0.00 O ATOM 0 H GLY B 20 2.358 1.230 -19.622 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.539 0.759 -21.664 1.00 0.00 H new ATOM 0 HA3 GLY B 20 2.897 -0.296 -22.004 1.00 0.00 H new