USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 293 hydrogens (2 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 29 ASN : amide:sc= -0.266 K(o=0.21,f=-1.4!) USER MOD Set 1.2: A 32 THR OG1 : rot 3:sc= 0.476 USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 92:sc= 0.337 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.22 X(o=-0.22,f=-0.41) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -0.970 -9.834 -6.650 1.00 0.00 N ATOM 2 CA TYR A 1 0.326 -9.511 -6.023 1.00 0.00 C ATOM 3 C TYR A 1 0.376 -8.014 -5.726 1.00 0.00 C ATOM 4 O TYR A 1 0.675 -7.232 -6.626 1.00 0.00 O ATOM 5 CB TYR A 1 1.493 -9.961 -6.913 1.00 0.00 C ATOM 6 CG TYR A 1 2.871 -9.733 -6.313 1.00 0.00 C ATOM 7 CD1 TYR A 1 3.471 -10.733 -5.521 1.00 0.00 C ATOM 8 CD2 TYR A 1 3.565 -8.532 -6.565 1.00 0.00 C ATOM 9 CE1 TYR A 1 4.762 -10.538 -4.990 1.00 0.00 C ATOM 10 CE2 TYR A 1 4.852 -8.331 -6.035 1.00 0.00 C ATOM 11 CZ TYR A 1 5.459 -9.335 -5.250 1.00 0.00 C ATOM 12 OH TYR A 1 6.717 -9.141 -4.760 1.00 0.00 O ATOM 0 H1 TYR A 1 -1.012 -10.853 -6.856 1.00 0.00 H new ATOM 0 H2 TYR A 1 -1.742 -9.580 -6.002 1.00 0.00 H new ATOM 0 H3 TYR A 1 -1.071 -9.298 -7.535 1.00 0.00 H new ATOM 0 HA TYR A 1 0.425 -10.054 -5.083 1.00 0.00 H new ATOM 0 HB2 TYR A 1 1.378 -11.023 -7.132 1.00 0.00 H new ATOM 0 HB3 TYR A 1 1.433 -9.431 -7.864 1.00 0.00 H new ATOM 0 HD1 TYR A 1 2.940 -11.652 -5.320 1.00 0.00 H new ATOM 0 HD2 TYR A 1 3.106 -7.763 -7.168 1.00 0.00 H new ATOM 0 HE1 TYR A 1 5.219 -11.307 -4.385 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.377 -7.407 -6.229 1.00 0.00 H new ATOM 0 HH TYR A 1 7.044 -8.260 -5.037 1.00 0.00 H new ATOM 24 N PRO A 2 0.000 -7.592 -4.511 1.00 0.00 N ATOM 25 CA PRO A 2 0.111 -6.202 -4.108 1.00 0.00 C ATOM 26 C PRO A 2 1.563 -5.861 -3.747 1.00 0.00 C ATOM 27 O PRO A 2 2.070 -6.273 -2.704 1.00 0.00 O ATOM 28 CB PRO A 2 -0.843 -6.056 -2.936 1.00 0.00 C ATOM 29 CG PRO A 2 -0.997 -7.449 -2.334 1.00 0.00 C ATOM 30 CD PRO A 2 -0.545 -8.408 -3.434 1.00 0.00 C ATOM 0 HA PRO A 2 -0.152 -5.505 -4.904 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -0.450 -5.355 -2.199 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -1.806 -5.666 -3.265 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -0.387 -7.561 -1.438 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -2.030 -7.641 -2.043 1.00 0.00 H new ATOM 0 HD2 PRO A 2 0.207 -9.101 -3.057 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -1.382 -9.008 -3.790 1.00 0.00 H new ATOM 38 N ALA A 3 2.236 -5.129 -4.639 1.00 0.00 N ATOM 39 CA ALA A 3 3.554 -4.547 -4.394 1.00 0.00 C ATOM 40 C ALA A 3 3.500 -3.412 -3.349 1.00 0.00 C ATOM 41 O ALA A 3 2.431 -3.026 -2.873 1.00 0.00 O ATOM 42 CB ALA A 3 4.125 -4.081 -5.745 1.00 0.00 C ATOM 0 H ALA A 3 1.871 -4.922 -5.569 1.00 0.00 H new ATOM 0 HA ALA A 3 4.217 -5.297 -3.962 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.111 -3.641 -5.591 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.209 -4.934 -6.418 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.460 -3.337 -6.184 1.00 0.00 H new ATOM 48 N LYS A 4 4.673 -2.859 -3.010 1.00 0.00 N ATOM 49 CA LYS A 4 4.841 -1.721 -2.101 1.00 0.00 C ATOM 50 C LYS A 4 5.323 -0.497 -2.900 1.00 0.00 C ATOM 51 O LYS A 4 6.530 -0.346 -3.084 1.00 0.00 O ATOM 52 CB LYS A 4 5.772 -2.127 -0.947 1.00 0.00 C ATOM 53 CG LYS A 4 6.064 -0.961 0.012 1.00 0.00 C ATOM 54 CD LYS A 4 6.617 -1.472 1.349 1.00 0.00 C ATOM 55 CE LYS A 4 7.456 -0.404 2.066 1.00 0.00 C ATOM 56 NZ LYS A 4 8.909 -0.564 1.796 1.00 0.00 N ATOM 0 H LYS A 4 5.560 -3.205 -3.375 1.00 0.00 H new ATOM 0 HA LYS A 4 3.894 -1.433 -1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.318 -2.947 -0.390 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.711 -2.501 -1.356 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.782 -0.280 -0.446 1.00 0.00 H new ATOM 0 HG3 LYS A 4 5.151 -0.392 0.186 1.00 0.00 H new ATOM 0 HD2 LYS A 4 5.791 -1.776 1.991 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.228 -2.358 1.175 1.00 0.00 H new ATOM 0 HE2 LYS A 4 7.134 0.586 1.744 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.278 -0.464 3.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.439 0.176 2.298 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.223 -1.499 2.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 9.083 -0.482 0.774 1.00 0.00 H new ATOM 70 N PRO A 5 4.406 0.350 -3.412 1.00 0.00 N ATOM 71 CA PRO A 5 4.772 1.560 -4.138 1.00 0.00 C ATOM 72 C PRO A 5 5.330 2.632 -3.195 1.00 0.00 C ATOM 73 O PRO A 5 4.980 2.682 -2.014 1.00 0.00 O ATOM 74 CB PRO A 5 3.488 2.033 -4.830 1.00 0.00 C ATOM 75 CG PRO A 5 2.341 1.410 -4.032 1.00 0.00 C ATOM 76 CD PRO A 5 2.961 0.241 -3.268 1.00 0.00 C ATOM 0 HA PRO A 5 5.564 1.366 -4.861 1.00 0.00 H new ATOM 0 HB2 PRO A 5 3.420 3.121 -4.831 1.00 0.00 H new ATOM 0 HB3 PRO A 5 3.462 1.711 -5.871 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.900 2.135 -3.348 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.544 1.068 -4.692 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.676 0.274 -2.217 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.605 -0.710 -3.665 1.00 0.00 H new ATOM 84 N GLU A 6 6.174 3.516 -3.738 1.00 0.00 N ATOM 85 CA GLU A 6 6.756 4.626 -2.982 1.00 0.00 C ATOM 86 C GLU A 6 5.760 5.787 -2.805 1.00 0.00 C ATOM 87 O GLU A 6 4.791 5.920 -3.554 1.00 0.00 O ATOM 88 CB GLU A 6 8.033 5.140 -3.675 1.00 0.00 C ATOM 89 CG GLU A 6 9.175 5.389 -2.674 1.00 0.00 C ATOM 90 CD GLU A 6 10.085 4.167 -2.492 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.535 3.073 -2.232 1.00 0.00 O ATOM 92 OE2 GLU A 6 11.321 4.353 -2.575 1.00 0.00 O ATOM 0 H GLU A 6 6.471 3.481 -4.713 1.00 0.00 H new ATOM 0 HA GLU A 6 7.007 4.243 -1.993 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.357 4.414 -4.421 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.809 6.065 -4.206 1.00 0.00 H new ATOM 0 HG2 GLU A 6 9.773 6.234 -3.015 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.752 5.668 -1.709 1.00 0.00 H new ATOM 99 N TYR A 7 6.046 6.660 -1.836 1.00 0.00 N ATOM 100 CA TYR A 7 5.222 7.822 -1.510 1.00 0.00 C ATOM 101 C TYR A 7 5.469 8.995 -2.488 1.00 0.00 C ATOM 102 O TYR A 7 6.591 9.143 -2.978 1.00 0.00 O ATOM 103 CB TYR A 7 5.526 8.235 -0.055 1.00 0.00 C ATOM 104 CG TYR A 7 4.312 8.673 0.744 1.00 0.00 C ATOM 105 CD1 TYR A 7 3.236 7.778 0.925 1.00 0.00 C ATOM 106 CD2 TYR A 7 4.254 9.966 1.300 1.00 0.00 C ATOM 107 CE1 TYR A 7 2.087 8.185 1.632 1.00 0.00 C ATOM 108 CE2 TYR A 7 3.114 10.370 2.020 1.00 0.00 C ATOM 109 CZ TYR A 7 2.024 9.489 2.175 1.00 0.00 C ATOM 110 OH TYR A 7 0.902 9.924 2.807 1.00 0.00 O ATOM 0 H TYR A 7 6.873 6.575 -1.246 1.00 0.00 H new ATOM 0 HA TYR A 7 4.169 7.558 -1.611 1.00 0.00 H new ATOM 0 HB2 TYR A 7 5.998 7.396 0.456 1.00 0.00 H new ATOM 0 HB3 TYR A 7 6.251 9.049 -0.066 1.00 0.00 H new ATOM 0 HD1 TYR A 7 3.293 6.778 0.520 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.083 10.646 1.174 1.00 0.00 H new ATOM 0 HE1 TYR A 7 1.258 7.504 1.759 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.074 11.358 2.455 1.00 0.00 H new ATOM 0 HH TYR A 7 1.037 10.844 3.118 1.00 0.00 H new ATOM 120 N PRO A 8 4.464 9.862 -2.742 1.00 0.00 N ATOM 121 CA PRO A 8 4.606 11.037 -3.602 1.00 0.00 C ATOM 122 C PRO A 8 5.416 12.158 -2.930 1.00 0.00 C ATOM 123 O PRO A 8 6.429 12.588 -3.474 1.00 0.00 O ATOM 124 CB PRO A 8 3.180 11.481 -3.949 1.00 0.00 C ATOM 125 CG PRO A 8 2.313 10.897 -2.837 1.00 0.00 C ATOM 126 CD PRO A 8 3.103 9.740 -2.246 1.00 0.00 C ATOM 0 HA PRO A 8 5.170 10.794 -4.502 1.00 0.00 H new ATOM 0 HB2 PRO A 8 3.101 12.568 -3.984 1.00 0.00 H new ATOM 0 HB3 PRO A 8 2.875 11.107 -4.927 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.096 11.648 -2.078 1.00 0.00 H new ATOM 0 HG3 PRO A 8 1.356 10.554 -3.229 1.00 0.00 H new ATOM 0 HD2 PRO A 8 3.084 9.776 -1.157 1.00 0.00 H new ATOM 0 HD3 PRO A 8 2.668 8.785 -2.541 1.00 0.00 H new ATOM 134 N GLY A 9 4.965 12.632 -1.760 1.00 0.00 N ATOM 135 CA GLY A 9 5.587 13.705 -0.977 1.00 0.00 C ATOM 136 C GLY A 9 4.592 14.786 -0.522 1.00 0.00 C ATOM 137 O GLY A 9 3.447 14.844 -0.979 1.00 0.00 O ATOM 0 H GLY A 9 4.124 12.263 -1.317 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.068 13.272 -0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.371 14.172 -1.573 1.00 0.00 H new ATOM 141 N GLU A 10 5.043 15.661 0.384 1.00 0.00 N ATOM 142 CA GLU A 10 4.286 16.805 0.923 1.00 0.00 C ATOM 143 C GLU A 10 4.214 17.976 -0.083 1.00 0.00 C ATOM 144 O GLU A 10 4.806 19.042 0.108 1.00 0.00 O ATOM 145 CB GLU A 10 4.888 17.216 2.284 1.00 0.00 C ATOM 146 CG GLU A 10 4.416 16.303 3.434 1.00 0.00 C ATOM 147 CD GLU A 10 5.546 15.976 4.429 1.00 0.00 C ATOM 148 OE1 GLU A 10 6.293 15.005 4.154 1.00 0.00 O ATOM 149 OE2 GLU A 10 5.673 16.693 5.447 1.00 0.00 O ATOM 0 H GLU A 10 5.981 15.592 0.779 1.00 0.00 H new ATOM 0 HA GLU A 10 3.251 16.506 1.086 1.00 0.00 H new ATOM 0 HB2 GLU A 10 5.976 17.185 2.222 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.611 18.247 2.505 1.00 0.00 H new ATOM 0 HG2 GLU A 10 3.597 16.788 3.966 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.022 15.375 3.019 1.00 0.00 H new ATOM 156 N ASP A 11 3.460 17.761 -1.166 1.00 0.00 N ATOM 157 CA ASP A 11 3.232 18.746 -2.238 1.00 0.00 C ATOM 158 C ASP A 11 1.921 18.483 -2.998 1.00 0.00 C ATOM 159 O ASP A 11 1.207 19.420 -3.352 1.00 0.00 O ATOM 160 CB ASP A 11 4.418 18.710 -3.221 1.00 0.00 C ATOM 161 CG ASP A 11 4.629 20.039 -3.958 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.041 20.196 -5.051 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.415 20.867 -3.439 1.00 0.00 O ATOM 0 H ASP A 11 2.978 16.877 -1.329 1.00 0.00 H new ATOM 0 HA ASP A 11 3.150 19.730 -1.777 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.327 18.456 -2.676 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.253 17.918 -3.952 1.00 0.00 H new ATOM 168 N ALA A 12 1.590 17.202 -3.220 1.00 0.00 N ATOM 169 CA ALA A 12 0.365 16.773 -3.886 1.00 0.00 C ATOM 170 C ALA A 12 -0.909 17.292 -3.192 1.00 0.00 C ATOM 171 O ALA A 12 -0.914 17.653 -2.013 1.00 0.00 O ATOM 172 CB ALA A 12 0.355 15.240 -4.003 1.00 0.00 C ATOM 0 H ALA A 12 2.184 16.424 -2.933 1.00 0.00 H new ATOM 0 HA ALA A 12 0.357 17.213 -4.883 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.560 14.919 -4.501 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.218 14.914 -4.584 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.401 14.799 -3.007 1.00 0.00 H new ATOM 178 N SER A 13 -2.017 17.276 -3.942 1.00 0.00 N ATOM 179 CA SER A 13 -3.308 17.764 -3.460 1.00 0.00 C ATOM 180 C SER A 13 -3.882 16.874 -2.346 1.00 0.00 C ATOM 181 O SER A 13 -3.561 15.683 -2.282 1.00 0.00 O ATOM 182 CB SER A 13 -4.309 17.873 -4.623 1.00 0.00 C ATOM 183 OG SER A 13 -4.502 19.236 -4.940 1.00 0.00 O ATOM 0 H SER A 13 -2.041 16.924 -4.899 1.00 0.00 H new ATOM 0 HA SER A 13 -3.142 18.754 -3.036 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.935 17.334 -5.493 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.258 17.413 -4.347 1.00 0.00 H new ATOM 0 HG SER A 13 -5.138 19.312 -5.682 1.00 0.00 H new ATOM 189 N PRO A 14 -4.827 17.403 -1.540 1.00 0.00 N ATOM 190 CA PRO A 14 -5.498 16.640 -0.490 1.00 0.00 C ATOM 191 C PRO A 14 -6.411 15.539 -1.048 1.00 0.00 C ATOM 192 O PRO A 14 -6.913 14.722 -0.282 1.00 0.00 O ATOM 193 CB PRO A 14 -6.272 17.669 0.340 1.00 0.00 C ATOM 194 CG PRO A 14 -6.494 18.857 -0.596 1.00 0.00 C ATOM 195 CD PRO A 14 -5.424 18.727 -1.677 1.00 0.00 C ATOM 0 HA PRO A 14 -4.774 16.101 0.121 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.220 17.260 0.688 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.708 17.965 1.225 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -7.494 18.835 -1.029 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -6.399 19.802 -0.061 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.862 18.850 -2.668 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.667 19.503 -1.564 1.00 0.00 H new ATOM 203 N GLU A 15 -6.598 15.494 -2.373 1.00 0.00 N ATOM 204 CA GLU A 15 -7.358 14.473 -3.079 1.00 0.00 C ATOM 205 C GLU A 15 -6.461 13.351 -3.601 1.00 0.00 C ATOM 206 O GLU A 15 -6.754 12.188 -3.340 1.00 0.00 O ATOM 207 CB GLU A 15 -8.134 15.097 -4.250 1.00 0.00 C ATOM 208 CG GLU A 15 -9.522 14.451 -4.370 1.00 0.00 C ATOM 209 CD GLU A 15 -10.635 15.273 -3.705 1.00 0.00 C ATOM 210 OE1 GLU A 15 -10.361 15.943 -2.680 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.760 15.205 -4.244 1.00 0.00 O ATOM 0 H GLU A 15 -6.207 16.197 -3.000 1.00 0.00 H new ATOM 0 HA GLU A 15 -8.057 14.041 -2.363 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.237 16.171 -4.096 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.579 14.959 -5.178 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -9.761 14.315 -5.425 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.494 13.459 -3.919 1.00 0.00 H new ATOM 218 N GLU A 16 -5.376 13.683 -4.327 1.00 0.00 N ATOM 219 CA GLU A 16 -4.458 12.702 -4.921 1.00 0.00 C ATOM 220 C GLU A 16 -4.005 11.703 -3.865 1.00 0.00 C ATOM 221 O GLU A 16 -4.139 10.502 -4.067 1.00 0.00 O ATOM 222 CB GLU A 16 -3.233 13.384 -5.576 1.00 0.00 C ATOM 223 CG GLU A 16 -3.063 13.038 -7.063 1.00 0.00 C ATOM 224 CD GLU A 16 -2.915 11.529 -7.305 1.00 0.00 C ATOM 225 OE1 GLU A 16 -1.771 11.038 -7.201 1.00 0.00 O ATOM 226 OE2 GLU A 16 -3.961 10.902 -7.587 1.00 0.00 O ATOM 0 H GLU A 16 -5.113 14.650 -4.517 1.00 0.00 H new ATOM 0 HA GLU A 16 -4.999 12.175 -5.707 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.329 14.465 -5.471 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.332 13.090 -5.037 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -3.924 13.409 -7.619 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.185 13.553 -7.454 1.00 0.00 H new ATOM 233 N LEU A 17 -3.546 12.198 -2.708 1.00 0.00 N ATOM 234 CA LEU A 17 -3.099 11.335 -1.621 1.00 0.00 C ATOM 235 C LEU A 17 -4.256 10.524 -1.052 1.00 0.00 C ATOM 236 O LEU A 17 -4.126 9.310 -0.958 1.00 0.00 O ATOM 237 CB LEU A 17 -2.367 12.125 -0.524 1.00 0.00 C ATOM 238 CG LEU A 17 -1.316 13.124 -1.042 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.448 13.646 0.112 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.443 12.498 -2.131 1.00 0.00 C ATOM 0 H LEU A 17 -3.477 13.195 -2.506 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.377 10.633 -2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -3.104 12.668 0.067 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.878 11.420 0.148 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.848 13.967 -1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.288 14.350 -0.276 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.080 14.148 0.844 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.065 12.810 0.588 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.289 13.229 -2.476 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.075 11.628 -1.727 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.070 12.190 -2.968 1.00 0.00 H new ATOM 252 N SER A 18 -5.386 11.165 -0.726 1.00 0.00 N ATOM 253 CA SER A 18 -6.611 10.501 -0.257 1.00 0.00 C ATOM 254 C SER A 18 -7.057 9.358 -1.179 1.00 0.00 C ATOM 255 O SER A 18 -7.495 8.316 -0.695 1.00 0.00 O ATOM 256 CB SER A 18 -7.749 11.523 -0.124 1.00 0.00 C ATOM 257 OG SER A 18 -8.009 11.794 1.239 1.00 0.00 O ATOM 0 H SER A 18 -5.477 12.179 -0.782 1.00 0.00 H new ATOM 0 HA SER A 18 -6.379 10.066 0.715 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.481 12.445 -0.640 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.649 11.139 -0.604 1.00 0.00 H new ATOM 0 HG SER A 18 -8.735 12.448 1.310 1.00 0.00 H new ATOM 263 N ARG A 19 -6.926 9.537 -2.502 1.00 0.00 N ATOM 264 CA ARG A 19 -7.200 8.511 -3.513 1.00 0.00 C ATOM 265 C ARG A 19 -6.098 7.458 -3.573 1.00 0.00 C ATOM 266 O ARG A 19 -6.393 6.276 -3.429 1.00 0.00 O ATOM 267 CB ARG A 19 -7.406 9.145 -4.900 1.00 0.00 C ATOM 268 CG ARG A 19 -8.878 9.490 -5.156 1.00 0.00 C ATOM 269 CD ARG A 19 -9.291 10.827 -4.532 1.00 0.00 C ATOM 270 NE ARG A 19 -10.754 11.011 -4.532 1.00 0.00 N ATOM 271 CZ ARG A 19 -11.544 11.236 -5.573 1.00 0.00 C ATOM 272 NH1 ARG A 19 -11.065 11.333 -6.793 1.00 0.00 N ATOM 273 NH2 ARG A 19 -12.839 11.357 -5.402 1.00 0.00 N ATOM 0 H ARG A 19 -6.619 10.422 -2.906 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.121 8.010 -3.215 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -6.802 10.049 -4.980 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -7.055 8.458 -5.670 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.057 9.525 -6.231 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.508 8.696 -4.754 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.920 10.879 -3.509 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -8.823 11.643 -5.083 1.00 0.00 H new ATOM 0 HE ARG A 19 -11.213 10.959 -3.623 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -10.063 11.235 -6.957 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -11.695 11.506 -7.576 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -13.240 11.278 -4.467 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -13.445 11.530 -6.204 1.00 0.00 H new ATOM 287 N TYR A 20 -4.842 7.863 -3.776 1.00 0.00 N ATOM 288 CA TYR A 20 -3.660 6.996 -3.802 1.00 0.00 C ATOM 289 C TYR A 20 -3.606 6.063 -2.587 1.00 0.00 C ATOM 290 O TYR A 20 -3.354 4.863 -2.732 1.00 0.00 O ATOM 291 CB TYR A 20 -2.403 7.874 -3.861 1.00 0.00 C ATOM 292 CG TYR A 20 -1.122 7.153 -3.492 1.00 0.00 C ATOM 293 CD1 TYR A 20 -0.712 6.015 -4.216 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.391 7.574 -2.365 1.00 0.00 C ATOM 295 CE1 TYR A 20 0.417 5.282 -3.802 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.749 6.860 -1.964 1.00 0.00 C ATOM 297 CZ TYR A 20 1.150 5.707 -2.670 1.00 0.00 C ATOM 298 OH TYR A 20 2.206 4.990 -2.204 1.00 0.00 O ATOM 0 H TYR A 20 -4.611 8.844 -3.933 1.00 0.00 H new ATOM 0 HA TYR A 20 -3.715 6.361 -4.686 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.302 8.277 -4.869 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.535 8.723 -3.190 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.265 5.705 -5.090 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.707 8.445 -1.810 1.00 0.00 H new ATOM 0 HE1 TYR A 20 0.721 4.400 -4.346 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.321 7.195 -1.111 1.00 0.00 H new ATOM 0 HH TYR A 20 3.032 5.316 -2.619 1.00 0.00 H new ATOM 308 N TYR A 21 -3.924 6.601 -1.403 1.00 0.00 N ATOM 309 CA TYR A 21 -4.097 5.858 -0.164 1.00 0.00 C ATOM 310 C TYR A 21 -4.953 4.616 -0.355 1.00 0.00 C ATOM 311 O TYR A 21 -4.579 3.584 0.177 1.00 0.00 O ATOM 312 CB TYR A 21 -4.731 6.734 0.928 1.00 0.00 C ATOM 313 CG TYR A 21 -3.791 7.113 2.051 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.470 6.156 3.032 1.00 0.00 C ATOM 315 CD2 TYR A 21 -3.292 8.424 2.154 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.694 6.526 4.146 1.00 0.00 C ATOM 317 CE2 TYR A 21 -2.516 8.801 3.264 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.241 7.856 4.279 1.00 0.00 C ATOM 319 OH TYR A 21 -1.584 8.235 5.407 1.00 0.00 O ATOM 0 H TYR A 21 -4.072 7.603 -1.285 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.099 5.551 0.147 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.114 7.645 0.469 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.586 6.206 1.349 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.819 5.139 2.930 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.506 9.144 1.378 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.445 5.793 4.899 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.132 9.807 3.341 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.339 9.181 5.340 1.00 0.00 H new ATOM 329 N ALA A 22 -6.055 4.669 -1.112 1.00 0.00 N ATOM 330 CA ALA A 22 -6.883 3.497 -1.382 1.00 0.00 C ATOM 331 C ALA A 22 -6.089 2.364 -2.045 1.00 0.00 C ATOM 332 O ALA A 22 -6.223 1.225 -1.620 1.00 0.00 O ATOM 333 CB ALA A 22 -8.088 3.892 -2.239 1.00 0.00 C ATOM 0 H ALA A 22 -6.394 5.525 -1.552 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.236 3.115 -0.424 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -8.699 3.011 -2.435 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.683 4.636 -1.709 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -7.741 4.310 -3.184 1.00 0.00 H new ATOM 339 N SER A 23 -5.232 2.660 -3.033 1.00 0.00 N ATOM 340 CA SER A 23 -4.331 1.680 -3.663 1.00 0.00 C ATOM 341 C SER A 23 -3.331 1.102 -2.650 1.00 0.00 C ATOM 342 O SER A 23 -3.157 -0.114 -2.561 1.00 0.00 O ATOM 343 CB SER A 23 -3.605 2.340 -4.845 1.00 0.00 C ATOM 344 OG SER A 23 -2.821 1.406 -5.557 1.00 0.00 O ATOM 0 H SER A 23 -5.143 3.598 -3.423 1.00 0.00 H new ATOM 0 HA SER A 23 -4.926 0.845 -4.032 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.336 2.790 -5.517 1.00 0.00 H new ATOM 0 HB3 SER A 23 -2.969 3.146 -4.479 1.00 0.00 H new ATOM 0 HG SER A 23 -2.373 1.856 -6.303 1.00 0.00 H new ATOM 350 N LEU A 24 -2.702 1.974 -1.851 1.00 0.00 N ATOM 351 CA LEU A 24 -1.760 1.583 -0.797 1.00 0.00 C ATOM 352 C LEU A 24 -2.441 0.721 0.283 1.00 0.00 C ATOM 353 O LEU A 24 -1.941 -0.331 0.672 1.00 0.00 O ATOM 354 CB LEU A 24 -1.129 2.856 -0.192 1.00 0.00 C ATOM 355 CG LEU A 24 0.401 2.784 -0.055 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.926 4.110 0.495 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.874 1.679 0.888 1.00 0.00 C ATOM 0 H LEU A 24 -2.836 2.983 -1.920 1.00 0.00 H new ATOM 0 HA LEU A 24 -0.974 0.965 -1.232 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.389 3.711 -0.816 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.565 3.035 0.791 1.00 0.00 H new ATOM 0 HG LEU A 24 0.785 2.569 -1.052 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.010 4.060 0.592 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.660 4.918 -0.187 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.482 4.300 1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.963 1.685 0.938 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.464 1.850 1.883 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.533 0.713 0.516 1.00 0.00 H new ATOM 369 N ARG A 25 -3.608 1.150 0.764 1.00 0.00 N ATOM 370 CA ARG A 25 -4.424 0.427 1.732 1.00 0.00 C ATOM 371 C ARG A 25 -4.928 -0.882 1.144 1.00 0.00 C ATOM 372 O ARG A 25 -4.855 -1.885 1.834 1.00 0.00 O ATOM 373 CB ARG A 25 -5.587 1.304 2.220 1.00 0.00 C ATOM 374 CG ARG A 25 -5.874 1.060 3.705 1.00 0.00 C ATOM 375 CD ARG A 25 -7.034 1.942 4.190 1.00 0.00 C ATOM 376 NE ARG A 25 -8.316 1.570 3.563 1.00 0.00 N ATOM 377 CZ ARG A 25 -9.045 0.492 3.822 1.00 0.00 C ATOM 378 NH1 ARG A 25 -8.693 -0.380 4.740 1.00 0.00 N ATOM 379 NH2 ARG A 25 -10.147 0.265 3.149 1.00 0.00 N ATOM 0 H ARG A 25 -4.022 2.038 0.480 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.802 0.185 2.594 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.346 2.355 2.061 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.480 1.089 1.633 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.119 0.010 3.865 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.980 1.272 4.292 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.123 1.859 5.273 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -6.812 2.986 3.968 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.681 2.208 2.856 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.838 -0.238 5.277 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.275 -1.199 4.915 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.446 0.918 2.424 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -10.706 -0.564 3.350 1.00 0.00 H new ATOM 393 N HIS A 26 -5.394 -0.901 -0.111 1.00 0.00 N ATOM 394 CA HIS A 26 -5.853 -2.107 -0.800 1.00 0.00 C ATOM 395 C HIS A 26 -4.809 -3.221 -0.726 1.00 0.00 C ATOM 396 O HIS A 26 -5.175 -4.337 -0.365 1.00 0.00 O ATOM 397 CB HIS A 26 -6.228 -1.808 -2.258 1.00 0.00 C ATOM 398 CG HIS A 26 -6.704 -3.020 -3.021 1.00 0.00 C ATOM 399 ND1 HIS A 26 -7.269 -4.152 -2.477 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.644 -3.198 -4.377 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.547 -4.991 -3.487 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.177 -4.459 -4.661 1.00 0.00 N ATOM 0 H HIS A 26 -5.463 -0.060 -0.685 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.750 -2.453 -0.287 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.010 -1.049 -2.275 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.362 -1.385 -2.768 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.256 -2.493 -5.097 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -8.006 -5.962 -3.370 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -7.267 -4.890 -5.581 1.00 0.00 H new ATOM 410 N TYR A 27 -3.529 -2.908 -0.979 1.00 0.00 N ATOM 411 CA TYR A 27 -2.406 -3.821 -0.745 1.00 0.00 C ATOM 412 C TYR A 27 -2.499 -4.493 0.634 1.00 0.00 C ATOM 413 O TYR A 27 -2.554 -5.723 0.724 1.00 0.00 O ATOM 414 CB TYR A 27 -1.054 -3.090 -0.949 1.00 0.00 C ATOM 415 CG TYR A 27 0.025 -3.389 0.098 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.429 -4.710 0.388 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.527 -2.340 0.890 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.297 -4.972 1.461 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.407 -2.588 1.959 1.00 0.00 C ATOM 420 CZ TYR A 27 1.795 -3.915 2.244 1.00 0.00 C ATOM 421 OH TYR A 27 2.671 -4.190 3.246 1.00 0.00 O ATOM 0 H TYR A 27 -3.244 -2.004 -1.356 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.461 -4.621 -1.483 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.664 -3.353 -1.932 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.240 -2.016 -0.957 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.068 -5.526 -0.220 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.231 -1.324 0.673 1.00 0.00 H new ATOM 0 HE1 TYR A 27 1.583 -5.989 1.686 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.782 -1.770 2.556 1.00 0.00 H new ATOM 0 HH TYR A 27 2.926 -3.357 3.696 1.00 0.00 H new ATOM 431 N LEU A 28 -2.503 -3.692 1.705 1.00 0.00 N ATOM 432 CA LEU A 28 -2.548 -4.210 3.068 1.00 0.00 C ATOM 433 C LEU A 28 -3.854 -4.984 3.298 1.00 0.00 C ATOM 434 O LEU A 28 -3.827 -6.074 3.860 1.00 0.00 O ATOM 435 CB LEU A 28 -2.265 -3.076 4.082 1.00 0.00 C ATOM 436 CG LEU A 28 -3.471 -2.471 4.836 1.00 0.00 C ATOM 437 CD1 LEU A 28 -4.064 -3.429 5.881 1.00 0.00 C ATOM 438 CD2 LEU A 28 -3.072 -1.165 5.524 1.00 0.00 C ATOM 0 H LEU A 28 -2.475 -2.674 1.648 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.753 -4.939 3.229 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -1.562 -3.456 4.823 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -1.762 -2.268 3.550 1.00 0.00 H new ATOM 0 HG LEU A 28 -4.238 -2.283 4.085 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -4.907 -2.949 6.378 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -4.404 -4.340 5.388 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -3.302 -3.679 6.620 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.933 -0.753 6.050 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.270 -1.359 6.237 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.727 -0.450 4.776 1.00 0.00 H new ATOM 450 N ASN A 29 -4.983 -4.455 2.810 1.00 0.00 N ATOM 451 CA ASN A 29 -6.311 -5.052 2.925 1.00 0.00 C ATOM 452 C ASN A 29 -6.352 -6.455 2.276 1.00 0.00 C ATOM 453 O ASN A 29 -7.026 -7.363 2.765 1.00 0.00 O ATOM 454 CB ASN A 29 -7.372 -4.086 2.343 1.00 0.00 C ATOM 455 CG ASN A 29 -8.526 -3.763 3.289 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.636 -4.222 4.413 1.00 0.00 O ATOM 457 ND2 ASN A 29 -9.434 -2.902 2.876 1.00 0.00 N ATOM 0 H ASN A 29 -4.993 -3.568 2.307 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.549 -5.203 3.978 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.880 -3.155 2.060 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.779 -4.522 1.430 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -10.202 -2.636 3.492 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -9.368 -2.501 1.940 1.00 0.00 H new ATOM 464 N LEU A 30 -5.554 -6.656 1.220 1.00 0.00 N ATOM 465 CA LEU A 30 -5.309 -7.938 0.564 1.00 0.00 C ATOM 466 C LEU A 30 -4.412 -8.875 1.389 1.00 0.00 C ATOM 467 O LEU A 30 -4.646 -10.083 1.412 1.00 0.00 O ATOM 468 CB LEU A 30 -4.684 -7.665 -0.818 1.00 0.00 C ATOM 469 CG LEU A 30 -5.680 -7.908 -1.956 1.00 0.00 C ATOM 470 CD1 LEU A 30 -5.164 -7.259 -3.244 1.00 0.00 C ATOM 471 CD2 LEU A 30 -5.901 -9.415 -2.167 1.00 0.00 C ATOM 0 H LEU A 30 -5.040 -5.891 0.783 1.00 0.00 H new ATOM 0 HA LEU A 30 -6.263 -8.455 0.461 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.331 -6.635 -0.859 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.813 -8.306 -0.955 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.636 -7.457 -1.690 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.876 -7.435 -4.050 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.048 -6.186 -3.090 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.200 -7.694 -3.510 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -6.611 -9.568 -2.979 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.953 -9.890 -2.420 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.295 -9.857 -1.252 1.00 0.00 H new ATOM 483 N VAL A 31 -3.403 -8.335 2.082 1.00 0.00 N ATOM 484 CA VAL A 31 -2.566 -9.090 3.027 1.00 0.00 C ATOM 485 C VAL A 31 -3.350 -9.489 4.288 1.00 0.00 C ATOM 486 O VAL A 31 -3.130 -10.582 4.814 1.00 0.00 O ATOM 487 CB VAL A 31 -1.265 -8.308 3.320 1.00 0.00 C ATOM 488 CG1 VAL A 31 -0.550 -8.729 4.611 1.00 0.00 C ATOM 489 CG2 VAL A 31 -0.300 -8.510 2.141 1.00 0.00 C ATOM 0 H VAL A 31 -3.140 -7.353 2.003 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.271 -10.035 2.570 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.554 -7.265 3.452 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.352 -8.130 4.739 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -1.213 -8.573 5.462 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -0.280 -9.783 4.550 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.625 -7.965 2.330 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -0.079 -9.572 2.029 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.760 -8.137 1.226 1.00 0.00 H new ATOM 499 N THR A 32 -4.346 -8.698 4.710 1.00 0.00 N ATOM 500 CA THR A 32 -5.236 -8.988 5.853 1.00 0.00 C ATOM 501 C THR A 32 -6.228 -10.137 5.617 1.00 0.00 C ATOM 502 O THR A 32 -7.166 -10.302 6.394 1.00 0.00 O ATOM 503 CB THR A 32 -5.964 -7.728 6.361 1.00 0.00 C ATOM 504 OG1 THR A 32 -6.691 -7.034 5.381 1.00 0.00 O ATOM 505 CG2 THR A 32 -4.976 -6.739 6.981 1.00 0.00 C ATOM 0 H THR A 32 -4.565 -7.812 4.255 1.00 0.00 H new ATOM 0 HA THR A 32 -4.561 -9.336 6.635 1.00 0.00 H new ATOM 0 HB THR A 32 -6.673 -8.110 7.096 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.641 -7.520 4.531 1.00 0.00 H new ATOM 0 HG21 THR A 32 -5.514 -5.859 7.332 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.467 -7.212 7.821 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.242 -6.441 6.233 1.00 0.00 H new ATOM 513 N ARG A 33 -6.013 -10.955 4.579 1.00 0.00 N ATOM 514 CA ARG A 33 -6.835 -12.123 4.239 1.00 0.00 C ATOM 515 C ARG A 33 -6.027 -13.415 4.042 1.00 0.00 C ATOM 516 O ARG A 33 -6.614 -14.438 3.712 1.00 0.00 O ATOM 517 CB ARG A 33 -7.733 -11.754 3.036 1.00 0.00 C ATOM 518 CG ARG A 33 -9.213 -12.104 3.270 1.00 0.00 C ATOM 519 CD ARG A 33 -9.595 -13.486 2.724 1.00 0.00 C ATOM 520 NE ARG A 33 -10.945 -13.879 3.159 1.00 0.00 N ATOM 521 CZ ARG A 33 -11.275 -14.329 4.367 1.00 0.00 C ATOM 522 NH1 ARG A 33 -10.369 -14.573 5.288 1.00 0.00 N ATOM 523 NH2 ARG A 33 -12.530 -14.539 4.683 1.00 0.00 N ATOM 0 H ARG A 33 -5.237 -10.817 3.932 1.00 0.00 H new ATOM 0 HA ARG A 33 -7.471 -12.367 5.090 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -7.644 -10.686 2.835 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -7.376 -12.276 2.148 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -9.424 -12.071 4.339 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -9.839 -11.347 2.798 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -9.551 -13.474 1.635 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -8.871 -14.226 3.064 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.695 -13.799 2.473 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -9.381 -14.418 5.086 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -10.654 -14.917 6.205 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -13.265 -14.357 4.000 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -12.771 -14.884 5.612 1.00 0.00 H new ATOM 537 N GLN A 34 -4.715 -13.379 4.319 1.00 0.00 N ATOM 538 CA GLN A 34 -3.750 -14.471 4.132 1.00 0.00 C ATOM 539 C GLN A 34 -3.775 -15.059 2.711 1.00 0.00 C ATOM 540 O GLN A 34 -4.302 -16.145 2.478 1.00 0.00 O ATOM 541 CB GLN A 34 -3.905 -15.540 5.229 1.00 0.00 C ATOM 542 CG GLN A 34 -2.682 -16.476 5.284 1.00 0.00 C ATOM 543 CD GLN A 34 -2.188 -16.688 6.712 1.00 0.00 C ATOM 544 OE1 GLN A 34 -2.558 -17.631 7.393 1.00 0.00 O ATOM 545 NE2 GLN A 34 -1.324 -15.817 7.202 1.00 0.00 N ATOM 0 H GLN A 34 -4.276 -12.541 4.700 1.00 0.00 H new ATOM 0 HA GLN A 34 -2.754 -14.042 4.240 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -4.036 -15.054 6.196 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.805 -16.126 5.042 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -2.942 -17.439 4.844 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -1.877 -16.057 4.680 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.015 -15.029 6.632 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -0.966 -15.932 8.150 1.00 0.00 H new ATOM 554 N ARG A 35 -3.139 -14.328 1.782 1.00 0.00 N ATOM 555 CA ARG A 35 -3.228 -14.498 0.326 1.00 0.00 C ATOM 556 C ARG A 35 -4.650 -14.260 -0.211 1.00 0.00 C ATOM 557 O ARG A 35 -5.641 -14.244 0.514 1.00 0.00 O ATOM 558 CB ARG A 35 -2.640 -15.860 -0.124 1.00 0.00 C ATOM 559 CG ARG A 35 -1.103 -15.901 -0.024 1.00 0.00 C ATOM 560 CD ARG A 35 -0.472 -16.610 -1.231 1.00 0.00 C ATOM 561 NE ARG A 35 -0.576 -18.080 -1.150 1.00 0.00 N ATOM 562 CZ ARG A 35 -0.180 -18.944 -2.077 1.00 0.00 C ATOM 563 NH1 ARG A 35 0.284 -18.540 -3.238 1.00 0.00 N ATOM 564 NH2 ARG A 35 -0.233 -20.236 -1.850 1.00 0.00 N ATOM 0 H ARG A 35 -2.517 -13.563 2.042 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.609 -13.721 -0.124 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.062 -16.655 0.490 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -2.939 -16.059 -1.153 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.716 -14.884 0.044 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.812 -16.415 0.892 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.958 -16.266 -2.144 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.578 -16.328 -1.304 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.991 -18.468 -0.303 1.00 0.00 H new ATOM 0 HH11 ARG A 35 0.346 -17.543 -3.443 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.582 -19.224 -3.934 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -0.580 -20.583 -0.956 1.00 0.00 H new ATOM 0 HH22 ARG A 35 0.073 -20.893 -2.568 1.00 0.00 H new ATOM 578 N TYR A 36 -4.730 -14.036 -1.522 1.00 0.00 N ATOM 579 CA TYR A 36 -5.988 -13.908 -2.250 1.00 0.00 C ATOM 580 C TYR A 36 -6.686 -15.276 -2.341 1.00 0.00 C ATOM 581 O TYR A 36 -6.186 -16.220 -2.937 1.00 0.00 O ATOM 582 CB TYR A 36 -5.694 -13.295 -3.627 1.00 0.00 C ATOM 583 CG TYR A 36 -6.898 -13.231 -4.547 1.00 0.00 C ATOM 584 CD1 TYR A 36 -7.187 -14.329 -5.378 1.00 0.00 C ATOM 585 CD2 TYR A 36 -7.732 -12.094 -4.561 1.00 0.00 C ATOM 586 CE1 TYR A 36 -8.319 -14.306 -6.212 1.00 0.00 C ATOM 587 CE2 TYR A 36 -8.855 -12.057 -5.414 1.00 0.00 C ATOM 588 CZ TYR A 36 -9.151 -13.169 -6.236 1.00 0.00 C ATOM 589 OH TYR A 36 -10.234 -13.159 -7.058 1.00 0.00 O ATOM 0 H TYR A 36 -3.907 -13.937 -2.117 1.00 0.00 H new ATOM 0 HA TYR A 36 -6.676 -13.245 -1.726 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -5.303 -12.287 -3.488 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -4.910 -13.877 -4.112 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -6.538 -15.192 -5.375 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.511 -11.253 -3.920 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -8.550 -15.159 -6.833 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -9.487 -11.182 -5.439 1.00 0.00 H new ATOM 0 HH TYR A 36 -10.710 -12.308 -6.962 1.00 0.00 H new HETATM 599 N NH2 A 37 -7.848 -15.430 -1.730 1.00 0.00 N TER 602 NH2 A 37