USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 288 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 Single : A 1 TYR N :NH3+ 149:sc= 0.0605 (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 13 SER OG : rot 180:sc= -0.259 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -170:sc= 0.0394 USER MOD Single : A 26 HIS : no HD1:sc= -0.0152 X(o=-0.015,f=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.00666 K(o=0.0067,f=-0.61) USER MOD Single : A 32 THR OG1 : rot 23:sc= 1.25 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.035) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -6.119 14.350 -18.261 1.00 0.00 N ATOM 2 CA TYR A 1 -7.061 14.639 -17.157 1.00 0.00 C ATOM 3 C TYR A 1 -7.011 16.126 -16.808 1.00 0.00 C ATOM 4 O TYR A 1 -5.976 16.744 -17.060 1.00 0.00 O ATOM 5 CB TYR A 1 -6.752 13.768 -15.929 1.00 0.00 C ATOM 6 CG TYR A 1 -7.903 12.874 -15.499 1.00 0.00 C ATOM 7 CD1 TYR A 1 -8.450 11.942 -16.405 1.00 0.00 C ATOM 8 CD2 TYR A 1 -8.412 12.966 -14.189 1.00 0.00 C ATOM 9 CE1 TYR A 1 -9.505 11.104 -15.999 1.00 0.00 C ATOM 10 CE2 TYR A 1 -9.467 12.131 -13.781 1.00 0.00 C ATOM 11 CZ TYR A 1 -10.016 11.190 -14.679 1.00 0.00 C ATOM 12 OH TYR A 1 -11.026 10.371 -14.284 1.00 0.00 O ATOM 0 H1 TYR A 1 -5.755 13.381 -18.162 1.00 0.00 H new ATOM 0 H2 TYR A 1 -6.613 14.443 -19.172 1.00 0.00 H new ATOM 0 H3 TYR A 1 -5.327 15.023 -18.227 1.00 0.00 H new ATOM 0 HA TYR A 1 -8.072 14.394 -17.484 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -5.884 13.146 -16.147 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -6.478 14.416 -15.096 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -8.060 11.871 -17.409 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -7.991 13.680 -13.496 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -9.927 10.393 -16.695 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -9.859 12.210 -12.778 1.00 0.00 H new ATOM 0 HH TYR A 1 -11.255 10.561 -13.350 1.00 0.00 H new ATOM 24 N PRO A 2 -8.102 16.722 -16.294 1.00 0.00 N ATOM 25 CA PRO A 2 -8.096 18.107 -15.846 1.00 0.00 C ATOM 26 C PRO A 2 -7.250 18.269 -14.575 1.00 0.00 C ATOM 27 O PRO A 2 -7.284 17.425 -13.678 1.00 0.00 O ATOM 28 CB PRO A 2 -9.564 18.469 -15.590 1.00 0.00 C ATOM 29 CG PRO A 2 -10.297 17.139 -15.407 1.00 0.00 C ATOM 30 CD PRO A 2 -9.364 16.067 -15.967 1.00 0.00 C ATOM 0 HA PRO A 2 -7.651 18.768 -16.590 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.663 19.095 -14.703 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -9.979 19.032 -16.426 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -10.516 16.955 -14.355 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -11.250 17.142 -15.936 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -9.208 15.273 -15.237 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -9.798 15.604 -16.853 1.00 0.00 H new ATOM 38 N ALA A 3 -6.519 19.386 -14.496 1.00 0.00 N ATOM 39 CA ALA A 3 -5.719 19.758 -13.328 1.00 0.00 C ATOM 40 C ALA A 3 -6.413 20.791 -12.429 1.00 0.00 C ATOM 41 O ALA A 3 -6.080 20.845 -11.249 1.00 0.00 O ATOM 42 CB ALA A 3 -4.345 20.256 -13.799 1.00 0.00 C ATOM 0 H ALA A 3 -6.467 20.066 -15.254 1.00 0.00 H new ATOM 0 HA ALA A 3 -5.595 18.870 -12.708 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -3.743 20.535 -12.934 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.841 19.463 -14.352 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.475 21.124 -14.446 1.00 0.00 H new ATOM 48 N LYS A 4 -7.388 21.558 -12.958 1.00 0.00 N ATOM 49 CA LYS A 4 -8.184 22.610 -12.302 1.00 0.00 C ATOM 50 C LYS A 4 -8.526 22.264 -10.827 1.00 0.00 C ATOM 51 O LYS A 4 -9.498 21.549 -10.588 1.00 0.00 O ATOM 52 CB LYS A 4 -9.458 22.945 -13.114 1.00 0.00 C ATOM 53 CG LYS A 4 -10.152 21.726 -13.752 1.00 0.00 C ATOM 54 CD LYS A 4 -11.637 21.946 -14.086 1.00 0.00 C ATOM 55 CE LYS A 4 -12.548 21.335 -13.000 1.00 0.00 C ATOM 56 NZ LYS A 4 -13.965 21.268 -13.441 1.00 0.00 N ATOM 0 H LYS A 4 -7.659 21.447 -13.935 1.00 0.00 H new ATOM 0 HA LYS A 4 -7.560 23.503 -12.277 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -10.168 23.449 -12.459 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -9.195 23.651 -13.902 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -9.622 21.458 -14.666 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -10.066 20.877 -13.073 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -11.838 23.013 -14.175 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.866 21.496 -15.052 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -12.197 20.333 -12.753 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -12.478 21.931 -12.090 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -14.545 20.852 -12.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -14.308 22.227 -13.653 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -14.035 20.678 -14.295 1.00 0.00 H new ATOM 70 N PRO A 5 -7.719 22.736 -9.853 1.00 0.00 N ATOM 71 CA PRO A 5 -7.847 22.321 -8.464 1.00 0.00 C ATOM 72 C PRO A 5 -9.046 23.008 -7.790 1.00 0.00 C ATOM 73 O PRO A 5 -8.994 24.186 -7.435 1.00 0.00 O ATOM 74 CB PRO A 5 -6.513 22.635 -7.786 1.00 0.00 C ATOM 75 CG PRO A 5 -5.851 23.691 -8.675 1.00 0.00 C ATOM 76 CD PRO A 5 -6.569 23.618 -10.025 1.00 0.00 C ATOM 0 HA PRO A 5 -8.053 21.254 -8.381 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -6.664 23.011 -6.774 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.892 21.743 -7.705 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.945 24.684 -8.237 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -4.785 23.492 -8.789 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.889 24.610 -10.345 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.901 23.234 -10.796 1.00 0.00 H new ATOM 84 N GLU A 6 -10.142 22.269 -7.628 1.00 0.00 N ATOM 85 CA GLU A 6 -11.366 22.763 -6.992 1.00 0.00 C ATOM 86 C GLU A 6 -11.264 22.684 -5.461 1.00 0.00 C ATOM 87 O GLU A 6 -11.965 21.903 -4.815 1.00 0.00 O ATOM 88 CB GLU A 6 -12.580 22.011 -7.555 1.00 0.00 C ATOM 89 CG GLU A 6 -13.891 22.712 -7.172 1.00 0.00 C ATOM 90 CD GLU A 6 -15.086 21.907 -7.674 1.00 0.00 C ATOM 91 OE1 GLU A 6 -15.261 21.858 -8.915 1.00 0.00 O ATOM 92 OE2 GLU A 6 -15.797 21.345 -6.811 1.00 0.00 O ATOM 0 H GLU A 6 -10.208 21.299 -7.937 1.00 0.00 H new ATOM 0 HA GLU A 6 -11.499 23.819 -7.227 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -12.501 21.948 -8.640 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -12.586 20.989 -7.176 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.948 22.825 -6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -13.914 23.715 -7.599 1.00 0.00 H new ATOM 99 N ALA A 7 -10.369 23.487 -4.874 1.00 0.00 N ATOM 100 CA ALA A 7 -10.220 23.601 -3.420 1.00 0.00 C ATOM 101 C ALA A 7 -9.493 24.914 -3.048 1.00 0.00 C ATOM 102 O ALA A 7 -8.275 24.906 -2.868 1.00 0.00 O ATOM 103 CB ALA A 7 -9.496 22.356 -2.878 1.00 0.00 C ATOM 0 H ALA A 7 -9.725 24.079 -5.398 1.00 0.00 H new ATOM 0 HA ALA A 7 -11.204 23.645 -2.952 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.385 22.441 -1.797 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -10.078 21.465 -3.114 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.511 22.279 -3.338 1.00 0.00 H new ATOM 109 N PRO A 8 -10.202 26.059 -2.973 1.00 0.00 N ATOM 110 CA PRO A 8 -9.590 27.338 -2.625 1.00 0.00 C ATOM 111 C PRO A 8 -9.221 27.402 -1.138 1.00 0.00 C ATOM 112 O PRO A 8 -9.969 26.920 -0.274 1.00 0.00 O ATOM 113 CB PRO A 8 -10.620 28.409 -2.993 1.00 0.00 C ATOM 114 CG PRO A 8 -11.970 27.685 -2.993 1.00 0.00 C ATOM 115 CD PRO A 8 -11.647 26.195 -3.136 1.00 0.00 C ATOM 0 HA PRO A 8 -8.654 27.486 -3.164 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -10.612 29.227 -2.273 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -10.406 28.842 -3.970 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -12.517 27.879 -2.071 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -12.598 28.029 -3.815 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -12.178 25.611 -2.384 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -11.963 25.823 -4.111 1.00 0.00 H new ATOM 123 N GLY A 9 -8.091 28.047 -0.836 1.00 0.00 N ATOM 124 CA GLY A 9 -7.527 28.120 0.514 1.00 0.00 C ATOM 125 C GLY A 9 -6.366 27.140 0.636 1.00 0.00 C ATOM 126 O GLY A 9 -5.308 27.386 0.080 1.00 0.00 O ATOM 0 H GLY A 9 -7.534 28.541 -1.533 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.184 29.134 0.722 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.293 27.885 1.253 1.00 0.00 H new ATOM 130 N GLU A 10 -6.573 26.031 1.354 1.00 0.00 N ATOM 131 CA GLU A 10 -5.618 24.937 1.499 1.00 0.00 C ATOM 132 C GLU A 10 -6.335 23.769 2.186 1.00 0.00 C ATOM 133 O GLU A 10 -7.189 23.991 3.045 1.00 0.00 O ATOM 134 CB GLU A 10 -4.386 25.392 2.320 1.00 0.00 C ATOM 135 CG GLU A 10 -3.039 25.034 1.658 1.00 0.00 C ATOM 136 CD GLU A 10 -2.296 26.261 1.091 1.00 0.00 C ATOM 137 OE1 GLU A 10 -1.919 27.135 1.911 1.00 0.00 O ATOM 138 OE2 GLU A 10 -2.073 26.276 -0.137 1.00 0.00 O ATOM 0 H GLU A 10 -7.440 25.869 1.866 1.00 0.00 H new ATOM 0 HA GLU A 10 -5.254 24.624 0.520 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.435 26.471 2.466 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -4.429 24.935 3.308 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.402 24.538 2.390 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.215 24.320 0.853 1.00 0.00 H new ATOM 145 N ASP A 11 -5.987 22.533 1.827 1.00 0.00 N ATOM 146 CA ASP A 11 -6.478 21.295 2.439 1.00 0.00 C ATOM 147 C ASP A 11 -5.321 20.643 3.229 1.00 0.00 C ATOM 148 O ASP A 11 -4.440 21.342 3.727 1.00 0.00 O ATOM 149 CB ASP A 11 -7.078 20.403 1.324 1.00 0.00 C ATOM 150 CG ASP A 11 -8.163 19.435 1.829 1.00 0.00 C ATOM 151 OD1 ASP A 11 -7.951 18.847 2.917 1.00 0.00 O ATOM 152 OD2 ASP A 11 -9.156 19.255 1.095 1.00 0.00 O ATOM 0 H ASP A 11 -5.327 22.358 1.069 1.00 0.00 H new ATOM 0 HA ASP A 11 -7.278 21.471 3.158 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -7.503 21.041 0.549 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -6.277 19.828 0.859 1.00 0.00 H new ATOM 157 N ALA A 12 -5.339 19.312 3.355 1.00 0.00 N ATOM 158 CA ALA A 12 -4.341 18.432 3.965 1.00 0.00 C ATOM 159 C ALA A 12 -4.561 18.306 5.482 1.00 0.00 C ATOM 160 O ALA A 12 -3.616 18.402 6.267 1.00 0.00 O ATOM 161 CB ALA A 12 -2.911 18.840 3.570 1.00 0.00 C ATOM 0 H ALA A 12 -6.129 18.774 2.998 1.00 0.00 H new ATOM 0 HA ALA A 12 -4.475 17.427 3.564 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.197 18.165 4.041 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -2.803 18.784 2.487 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -2.719 19.860 3.902 1.00 0.00 H new ATOM 167 N SER A 13 -5.810 18.064 5.880 1.00 0.00 N ATOM 168 CA SER A 13 -6.217 17.993 7.287 1.00 0.00 C ATOM 169 C SER A 13 -6.875 16.644 7.625 1.00 0.00 C ATOM 170 O SER A 13 -7.486 16.030 6.748 1.00 0.00 O ATOM 171 CB SER A 13 -7.139 19.179 7.609 1.00 0.00 C ATOM 172 OG SER A 13 -6.809 19.720 8.873 1.00 0.00 O ATOM 0 H SER A 13 -6.579 17.910 5.228 1.00 0.00 H new ATOM 0 HA SER A 13 -5.329 18.060 7.915 1.00 0.00 H new ATOM 0 HB2 SER A 13 -7.041 19.945 6.840 1.00 0.00 H new ATOM 0 HB3 SER A 13 -8.179 18.853 7.604 1.00 0.00 H new ATOM 0 HG SER A 13 -7.400 20.476 9.070 1.00 0.00 H new ATOM 178 N PRO A 14 -6.751 16.153 8.878 1.00 0.00 N ATOM 179 CA PRO A 14 -7.394 14.915 9.334 1.00 0.00 C ATOM 180 C PRO A 14 -8.910 15.089 9.497 1.00 0.00 C ATOM 181 O PRO A 14 -9.487 16.091 9.083 1.00 0.00 O ATOM 182 CB PRO A 14 -6.667 14.540 10.631 1.00 0.00 C ATOM 183 CG PRO A 14 -6.118 15.854 11.180 1.00 0.00 C ATOM 184 CD PRO A 14 -6.063 16.803 9.984 1.00 0.00 C ATOM 0 HA PRO A 14 -7.308 14.107 8.607 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -7.347 14.071 11.342 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.864 13.828 10.440 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.761 16.250 11.966 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.129 15.715 11.617 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -6.539 17.753 10.226 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -5.030 17.023 9.716 1.00 0.00 H new ATOM 192 N GLU A 15 -9.572 14.077 10.075 1.00 0.00 N ATOM 193 CA GLU A 15 -11.027 14.043 10.313 1.00 0.00 C ATOM 194 C GLU A 15 -11.866 14.091 9.019 1.00 0.00 C ATOM 195 O GLU A 15 -13.052 14.398 9.064 1.00 0.00 O ATOM 196 CB GLU A 15 -11.472 15.099 11.358 1.00 0.00 C ATOM 197 CG GLU A 15 -10.612 15.106 12.635 1.00 0.00 C ATOM 198 CD GLU A 15 -11.366 15.531 13.920 1.00 0.00 C ATOM 199 OE1 GLU A 15 -12.610 15.312 14.042 1.00 0.00 O ATOM 200 OE2 GLU A 15 -10.651 16.040 14.812 1.00 0.00 O ATOM 0 H GLU A 15 -9.099 13.234 10.400 1.00 0.00 H new ATOM 0 HA GLU A 15 -11.234 13.065 10.747 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -11.436 16.088 10.901 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -12.511 14.912 11.631 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.200 14.108 12.785 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.768 15.780 12.485 1.00 0.00 H new ATOM 207 N GLU A 16 -11.246 13.764 7.878 1.00 0.00 N ATOM 208 CA GLU A 16 -11.797 13.845 6.516 1.00 0.00 C ATOM 209 C GLU A 16 -10.891 13.109 5.521 1.00 0.00 C ATOM 210 O GLU A 16 -11.363 12.204 4.840 1.00 0.00 O ATOM 211 CB GLU A 16 -12.003 15.316 6.112 1.00 0.00 C ATOM 212 CG GLU A 16 -13.481 15.742 6.174 1.00 0.00 C ATOM 213 CD GLU A 16 -14.136 15.733 4.791 1.00 0.00 C ATOM 214 OE1 GLU A 16 -13.963 16.750 4.078 1.00 0.00 O ATOM 215 OE2 GLU A 16 -14.792 14.717 4.466 1.00 0.00 O ATOM 0 H GLU A 16 -10.288 13.414 7.879 1.00 0.00 H new ATOM 0 HA GLU A 16 -12.769 13.353 6.499 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -11.416 15.956 6.770 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -11.626 15.468 5.100 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -14.025 15.070 6.838 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -13.553 16.741 6.603 1.00 0.00 H new ATOM 222 N LEU A 17 -9.581 13.398 5.475 1.00 0.00 N ATOM 223 CA LEU A 17 -8.643 12.687 4.607 1.00 0.00 C ATOM 224 C LEU A 17 -8.594 11.190 4.945 1.00 0.00 C ATOM 225 O LEU A 17 -8.966 10.338 4.137 1.00 0.00 O ATOM 226 CB LEU A 17 -7.279 13.408 4.669 1.00 0.00 C ATOM 227 CG LEU A 17 -6.023 12.536 4.509 1.00 0.00 C ATOM 228 CD1 LEU A 17 -6.062 11.583 3.301 1.00 0.00 C ATOM 229 CD2 LEU A 17 -4.781 13.406 4.468 1.00 0.00 C ATOM 0 H LEU A 17 -9.148 14.130 6.039 1.00 0.00 H new ATOM 0 HA LEU A 17 -8.976 12.714 3.569 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -7.263 14.171 3.891 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -7.212 13.926 5.626 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.994 11.890 5.386 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -5.138 11.006 3.263 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -6.910 10.905 3.400 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.166 12.162 2.384 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.899 12.776 4.354 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.846 14.094 3.625 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -4.704 13.974 5.395 1.00 0.00 H new ATOM 241 N SER A 18 -8.171 10.850 6.168 1.00 0.00 N ATOM 242 CA SER A 18 -8.109 9.453 6.619 1.00 0.00 C ATOM 243 C SER A 18 -9.488 8.792 6.672 1.00 0.00 C ATOM 244 O SER A 18 -9.563 7.569 6.702 1.00 0.00 O ATOM 245 CB SER A 18 -7.424 9.348 7.983 1.00 0.00 C ATOM 246 OG SER A 18 -6.062 9.029 7.806 1.00 0.00 O ATOM 0 H SER A 18 -7.865 11.527 6.867 1.00 0.00 H new ATOM 0 HA SER A 18 -7.517 8.915 5.879 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.520 10.290 8.523 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.911 8.583 8.588 1.00 0.00 H new ATOM 0 HG SER A 18 -5.625 8.964 8.681 1.00 0.00 H new ATOM 252 N ARG A 19 -10.574 9.574 6.614 1.00 0.00 N ATOM 253 CA ARG A 19 -11.954 9.093 6.522 1.00 0.00 C ATOM 254 C ARG A 19 -12.187 8.286 5.247 1.00 0.00 C ATOM 255 O ARG A 19 -12.937 7.314 5.286 1.00 0.00 O ATOM 256 CB ARG A 19 -12.902 10.302 6.596 1.00 0.00 C ATOM 257 CG ARG A 19 -14.177 10.092 7.406 1.00 0.00 C ATOM 258 CD ARG A 19 -15.436 9.940 6.544 1.00 0.00 C ATOM 259 NE ARG A 19 -15.704 8.544 6.140 1.00 0.00 N ATOM 260 CZ ARG A 19 -16.892 8.082 5.756 1.00 0.00 C ATOM 261 NH1 ARG A 19 -17.926 8.875 5.585 1.00 0.00 N ATOM 262 NH2 ARG A 19 -17.099 6.810 5.523 1.00 0.00 N ATOM 0 H ARG A 19 -10.511 10.592 6.631 1.00 0.00 H new ATOM 0 HA ARG A 19 -12.154 8.419 7.355 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -12.356 11.143 7.023 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -13.180 10.585 5.581 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -14.061 9.202 8.025 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -14.310 10.936 8.083 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -16.294 10.322 7.097 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -15.333 10.556 5.651 1.00 0.00 H new ATOM 0 HE ARG A 19 -14.923 7.888 6.157 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -17.832 9.878 5.747 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -18.822 8.488 5.290 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -16.338 6.141 5.635 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -18.022 6.489 5.230 1.00 0.00 H new ATOM 276 N TYR A 20 -11.506 8.651 4.144 1.00 0.00 N ATOM 277 CA TYR A 20 -11.512 7.901 2.893 1.00 0.00 C ATOM 278 C TYR A 20 -10.805 6.560 3.071 1.00 0.00 C ATOM 279 O TYR A 20 -11.348 5.523 2.694 1.00 0.00 O ATOM 280 CB TYR A 20 -10.824 8.717 1.778 1.00 0.00 C ATOM 281 CG TYR A 20 -11.219 10.181 1.700 1.00 0.00 C ATOM 282 CD1 TYR A 20 -12.567 10.572 1.862 1.00 0.00 C ATOM 283 CD2 TYR A 20 -10.226 11.158 1.507 1.00 0.00 C ATOM 284 CE1 TYR A 20 -12.905 11.938 1.844 1.00 0.00 C ATOM 285 CE2 TYR A 20 -10.562 12.525 1.478 1.00 0.00 C ATOM 286 CZ TYR A 20 -11.907 12.915 1.655 1.00 0.00 C ATOM 287 OH TYR A 20 -12.254 14.229 1.624 1.00 0.00 O ATOM 0 H TYR A 20 -10.929 9.491 4.106 1.00 0.00 H new ATOM 0 HA TYR A 20 -12.547 7.715 2.607 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -9.745 8.657 1.921 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -11.045 8.248 0.819 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -13.335 9.825 1.999 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -9.197 10.857 1.380 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -13.934 12.239 1.976 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -9.796 13.270 1.321 1.00 0.00 H new ATOM 0 HH TYR A 20 -11.452 14.776 1.487 1.00 0.00 H new ATOM 297 N TYR A 21 -9.620 6.580 3.696 1.00 0.00 N ATOM 298 CA TYR A 21 -8.818 5.395 3.979 1.00 0.00 C ATOM 299 C TYR A 21 -9.561 4.444 4.910 1.00 0.00 C ATOM 300 O TYR A 21 -9.663 3.264 4.608 1.00 0.00 O ATOM 301 CB TYR A 21 -7.461 5.807 4.579 1.00 0.00 C ATOM 302 CG TYR A 21 -6.295 4.944 4.130 1.00 0.00 C ATOM 303 CD1 TYR A 21 -6.182 3.604 4.563 1.00 0.00 C ATOM 304 CD2 TYR A 21 -5.323 5.492 3.278 1.00 0.00 C ATOM 305 CE1 TYR A 21 -5.100 2.812 4.116 1.00 0.00 C ATOM 306 CE2 TYR A 21 -4.234 4.711 2.840 1.00 0.00 C ATOM 307 CZ TYR A 21 -4.128 3.365 3.252 1.00 0.00 C ATOM 308 OH TYR A 21 -3.107 2.598 2.780 1.00 0.00 O ATOM 0 H TYR A 21 -9.188 7.444 4.024 1.00 0.00 H new ATOM 0 HA TYR A 21 -8.637 4.866 3.043 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -7.257 6.843 4.309 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -7.530 5.768 5.666 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -6.919 3.187 5.233 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -5.410 6.519 2.956 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -5.016 1.784 4.435 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -3.484 5.141 2.192 1.00 0.00 H new ATOM 0 HH TYR A 21 -2.533 3.139 2.199 1.00 0.00 H new ATOM 318 N ALA A 22 -10.127 4.940 6.024 1.00 0.00 N ATOM 319 CA ALA A 22 -10.893 4.153 6.985 1.00 0.00 C ATOM 320 C ALA A 22 -12.160 3.544 6.368 1.00 0.00 C ATOM 321 O ALA A 22 -12.523 2.425 6.715 1.00 0.00 O ATOM 322 CB ALA A 22 -11.242 5.047 8.175 1.00 0.00 C ATOM 0 H ALA A 22 -10.058 5.925 6.280 1.00 0.00 H new ATOM 0 HA ALA A 22 -10.282 3.312 7.311 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -11.815 4.475 8.904 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.325 5.410 8.639 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -11.835 5.895 7.832 1.00 0.00 H new ATOM 328 N SER A 23 -12.820 4.252 5.442 1.00 0.00 N ATOM 329 CA SER A 23 -13.964 3.698 4.717 1.00 0.00 C ATOM 330 C SER A 23 -13.538 2.670 3.668 1.00 0.00 C ATOM 331 O SER A 23 -14.088 1.573 3.643 1.00 0.00 O ATOM 332 CB SER A 23 -14.802 4.791 4.058 1.00 0.00 C ATOM 333 OG SER A 23 -16.167 4.460 4.256 1.00 0.00 O ATOM 0 H SER A 23 -12.579 5.208 5.180 1.00 0.00 H new ATOM 0 HA SER A 23 -14.577 3.192 5.463 1.00 0.00 H new ATOM 0 HB2 SER A 23 -14.576 5.763 4.495 1.00 0.00 H new ATOM 0 HB3 SER A 23 -14.575 4.859 2.994 1.00 0.00 H new ATOM 0 HG SER A 23 -16.729 5.052 3.714 1.00 0.00 H new ATOM 339 N LEU A 24 -12.548 2.989 2.824 1.00 0.00 N ATOM 340 CA LEU A 24 -12.022 2.053 1.833 1.00 0.00 C ATOM 341 C LEU A 24 -11.422 0.808 2.503 1.00 0.00 C ATOM 342 O LEU A 24 -11.592 -0.306 2.002 1.00 0.00 O ATOM 343 CB LEU A 24 -11.025 2.799 0.928 1.00 0.00 C ATOM 344 CG LEU A 24 -10.630 1.984 -0.328 1.00 0.00 C ATOM 345 CD1 LEU A 24 -10.789 2.802 -1.619 1.00 0.00 C ATOM 346 CD2 LEU A 24 -9.190 1.479 -0.213 1.00 0.00 C ATOM 0 H LEU A 24 -12.093 3.902 2.812 1.00 0.00 H new ATOM 0 HA LEU A 24 -12.830 1.678 1.205 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -11.463 3.748 0.617 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -10.128 3.034 1.500 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.310 1.134 -0.382 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.501 2.191 -2.475 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.828 3.112 -1.728 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.151 3.684 -1.572 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.932 0.909 -1.105 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.513 2.328 -0.117 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -9.098 0.840 0.665 1.00 0.00 H new ATOM 358 N ARG A 25 -10.838 0.986 3.697 1.00 0.00 N ATOM 359 CA ARG A 25 -10.406 -0.076 4.608 1.00 0.00 C ATOM 360 C ARG A 25 -11.519 -1.055 4.957 1.00 0.00 C ATOM 361 O ARG A 25 -11.186 -2.198 5.211 1.00 0.00 O ATOM 362 CB ARG A 25 -9.692 0.509 5.841 1.00 0.00 C ATOM 363 CG ARG A 25 -9.343 -0.554 6.885 1.00 0.00 C ATOM 364 CD ARG A 25 -8.268 -0.131 7.902 1.00 0.00 C ATOM 365 NE ARG A 25 -7.127 -1.068 7.892 1.00 0.00 N ATOM 366 CZ ARG A 25 -7.153 -2.373 8.140 1.00 0.00 C ATOM 367 NH1 ARG A 25 -8.253 -2.976 8.533 1.00 0.00 N ATOM 368 NH2 ARG A 25 -6.081 -3.105 7.969 1.00 0.00 N ATOM 0 H ARG A 25 -10.647 1.917 4.067 1.00 0.00 H new ATOM 0 HA ARG A 25 -9.671 -0.680 4.075 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -8.779 1.012 5.522 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.329 1.266 6.299 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -10.250 -0.823 7.427 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -9.002 -1.452 6.369 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.918 0.875 7.669 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.703 -0.094 8.901 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.215 -0.668 7.669 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.113 -2.441 8.654 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.247 -3.979 8.717 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -5.216 -2.674 7.643 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -6.111 -4.106 8.162 1.00 0.00 H new ATOM 382 N HIS A 26 -12.794 -0.670 4.910 1.00 0.00 N ATOM 383 CA HIS A 26 -13.912 -1.562 5.208 1.00 0.00 C ATOM 384 C HIS A 26 -14.077 -2.642 4.134 1.00 0.00 C ATOM 385 O HIS A 26 -13.921 -3.830 4.419 1.00 0.00 O ATOM 386 CB HIS A 26 -15.193 -0.734 5.372 1.00 0.00 C ATOM 387 CG HIS A 26 -16.295 -1.494 6.060 1.00 0.00 C ATOM 388 ND1 HIS A 26 -16.602 -1.410 7.391 1.00 0.00 N ATOM 389 CD2 HIS A 26 -17.144 -2.402 5.483 1.00 0.00 C ATOM 390 CE1 HIS A 26 -17.622 -2.262 7.622 1.00 0.00 C ATOM 391 NE2 HIS A 26 -17.982 -2.883 6.488 1.00 0.00 N ATOM 0 H HIS A 26 -13.081 0.277 4.662 1.00 0.00 H new ATOM 0 HA HIS A 26 -13.704 -2.083 6.142 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -14.967 0.166 5.943 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -15.539 -0.410 4.390 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -17.161 -2.691 4.443 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -18.084 -2.422 8.585 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -18.725 -3.574 6.382 1.00 0.00 H new ATOM 398 N TYR A 27 -14.357 -2.227 2.891 1.00 0.00 N ATOM 399 CA TYR A 27 -14.472 -3.131 1.749 1.00 0.00 C ATOM 400 C TYR A 27 -13.202 -3.960 1.590 1.00 0.00 C ATOM 401 O TYR A 27 -13.272 -5.181 1.519 1.00 0.00 O ATOM 402 CB TYR A 27 -14.762 -2.322 0.474 1.00 0.00 C ATOM 403 CG TYR A 27 -15.055 -3.166 -0.756 1.00 0.00 C ATOM 404 CD1 TYR A 27 -16.318 -3.764 -0.932 1.00 0.00 C ATOM 405 CD2 TYR A 27 -14.055 -3.347 -1.737 1.00 0.00 C ATOM 406 CE1 TYR A 27 -16.584 -4.552 -2.069 1.00 0.00 C ATOM 407 CE2 TYR A 27 -14.318 -4.125 -2.880 1.00 0.00 C ATOM 408 CZ TYR A 27 -15.578 -4.738 -3.047 1.00 0.00 C ATOM 409 OH TYR A 27 -15.789 -5.524 -4.141 1.00 0.00 O ATOM 0 H TYR A 27 -14.510 -1.247 2.653 1.00 0.00 H new ATOM 0 HA TYR A 27 -15.299 -3.819 1.923 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -15.613 -1.667 0.660 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -13.906 -1.681 0.263 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -17.088 -3.617 -0.190 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -13.086 -2.887 -1.610 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -17.553 -5.013 -2.194 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -13.553 -4.253 -3.632 1.00 0.00 H new ATOM 0 HH TYR A 27 -14.984 -5.530 -4.700 1.00 0.00 H new ATOM 419 N LEU A 28 -12.029 -3.316 1.622 1.00 0.00 N ATOM 420 CA LEU A 28 -10.757 -4.035 1.557 1.00 0.00 C ATOM 421 C LEU A 28 -10.611 -5.086 2.685 1.00 0.00 C ATOM 422 O LEU A 28 -9.999 -6.120 2.458 1.00 0.00 O ATOM 423 CB LEU A 28 -9.596 -3.035 1.330 1.00 0.00 C ATOM 424 CG LEU A 28 -8.510 -3.027 2.414 1.00 0.00 C ATOM 425 CD1 LEU A 28 -7.431 -4.083 2.116 1.00 0.00 C ATOM 426 CD2 LEU A 28 -7.840 -1.654 2.592 1.00 0.00 C ATOM 0 H LEU A 28 -11.937 -2.303 1.692 1.00 0.00 H new ATOM 0 HA LEU A 28 -10.721 -4.679 0.678 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -9.127 -3.261 0.372 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -10.014 -2.031 1.252 1.00 0.00 H new ATOM 0 HG LEU A 28 -9.020 -3.266 3.347 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -6.672 -4.058 2.898 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -7.888 -5.072 2.085 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -6.967 -3.868 1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -7.082 -1.717 3.373 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -7.371 -1.354 1.655 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -8.591 -0.916 2.874 1.00 0.00 H new ATOM 438 N ASN A 29 -11.264 -4.912 3.850 1.00 0.00 N ATOM 439 CA ASN A 29 -11.260 -5.855 4.975 1.00 0.00 C ATOM 440 C ASN A 29 -12.018 -7.145 4.616 1.00 0.00 C ATOM 441 O ASN A 29 -11.435 -8.238 4.620 1.00 0.00 O ATOM 442 CB ASN A 29 -11.854 -5.193 6.234 1.00 0.00 C ATOM 443 CG ASN A 29 -11.079 -5.447 7.520 1.00 0.00 C ATOM 444 OD1 ASN A 29 -9.864 -5.287 7.604 1.00 0.00 O ATOM 445 ND2 ASN A 29 -11.770 -5.779 8.588 1.00 0.00 N ATOM 0 H ASN A 29 -11.827 -4.082 4.036 1.00 0.00 H new ATOM 0 HA ASN A 29 -10.227 -6.129 5.190 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -11.911 -4.117 6.068 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -12.875 -5.550 6.366 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -11.297 -5.903 9.483 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -12.779 -5.913 8.521 1.00 0.00 H new ATOM 452 N LEU A 30 -13.313 -7.011 4.278 1.00 0.00 N ATOM 453 CA LEU A 30 -14.180 -8.131 3.897 1.00 0.00 C ATOM 454 C LEU A 30 -13.771 -8.783 2.567 1.00 0.00 C ATOM 455 O LEU A 30 -14.110 -9.931 2.304 1.00 0.00 O ATOM 456 CB LEU A 30 -15.664 -7.719 3.963 1.00 0.00 C ATOM 457 CG LEU A 30 -16.075 -6.545 3.044 1.00 0.00 C ATOM 458 CD1 LEU A 30 -16.920 -6.981 1.844 1.00 0.00 C ATOM 459 CD2 LEU A 30 -16.843 -5.478 3.834 1.00 0.00 C ATOM 0 H LEU A 30 -13.789 -6.109 4.263 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.042 -8.924 4.633 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -16.274 -8.586 3.709 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -15.902 -7.451 4.992 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.143 -6.132 2.658 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -17.174 -6.109 1.241 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.354 -7.689 1.238 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -17.835 -7.457 2.197 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -17.122 -4.662 3.167 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -17.743 -5.920 4.263 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -16.211 -5.093 4.634 1.00 0.00 H new ATOM 471 N VAL A 31 -12.955 -8.077 1.772 1.00 0.00 N ATOM 472 CA VAL A 31 -12.277 -8.573 0.573 1.00 0.00 C ATOM 473 C VAL A 31 -11.000 -9.337 0.914 1.00 0.00 C ATOM 474 O VAL A 31 -10.717 -10.361 0.295 1.00 0.00 O ATOM 475 CB VAL A 31 -12.038 -7.419 -0.407 1.00 0.00 C ATOM 476 CG1 VAL A 31 -11.141 -7.768 -1.594 1.00 0.00 C ATOM 477 CG2 VAL A 31 -13.374 -6.887 -0.945 1.00 0.00 C ATOM 0 H VAL A 31 -12.742 -7.097 1.959 1.00 0.00 H new ATOM 0 HA VAL A 31 -12.925 -9.297 0.079 1.00 0.00 H new ATOM 0 HB VAL A 31 -11.514 -6.661 0.175 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -11.027 -6.893 -2.234 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -10.162 -8.081 -1.231 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -11.593 -8.579 -2.165 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -13.186 -6.068 -1.639 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -13.903 -7.688 -1.462 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -13.983 -6.527 -0.116 1.00 0.00 H new ATOM 487 N THR A 32 -10.240 -8.894 1.921 1.00 0.00 N ATOM 488 CA THR A 32 -9.054 -9.603 2.385 1.00 0.00 C ATOM 489 C THR A 32 -9.394 -10.939 3.024 1.00 0.00 C ATOM 490 O THR A 32 -8.753 -11.923 2.666 1.00 0.00 O ATOM 491 CB THR A 32 -8.176 -8.771 3.323 1.00 0.00 C ATOM 492 OG1 THR A 32 -8.851 -8.096 4.367 1.00 0.00 O ATOM 493 CG2 THR A 32 -7.321 -7.794 2.527 1.00 0.00 C ATOM 0 H THR A 32 -10.434 -8.034 2.434 1.00 0.00 H new ATOM 0 HA THR A 32 -8.470 -9.793 1.485 1.00 0.00 H new ATOM 0 HB THR A 32 -7.551 -9.506 3.831 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.706 -8.540 4.545 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.703 -7.211 3.210 1.00 0.00 H new ATOM 0 HG22 THR A 32 -6.680 -8.347 1.840 1.00 0.00 H new ATOM 0 HG23 THR A 32 -7.967 -7.124 1.960 1.00 0.00 H new ATOM 501 N ARG A 33 -10.411 -10.993 3.891 1.00 0.00 N ATOM 502 CA ARG A 33 -10.859 -12.216 4.607 1.00 0.00 C ATOM 503 C ARG A 33 -10.932 -13.448 3.704 1.00 0.00 C ATOM 504 O ARG A 33 -10.528 -14.526 4.128 1.00 0.00 O ATOM 505 CB ARG A 33 -12.218 -12.019 5.293 1.00 0.00 C ATOM 506 CG ARG A 33 -12.124 -11.335 6.666 1.00 0.00 C ATOM 507 CD ARG A 33 -13.208 -11.869 7.621 1.00 0.00 C ATOM 508 NE ARG A 33 -12.699 -12.957 8.489 1.00 0.00 N ATOM 509 CZ ARG A 33 -13.400 -13.737 9.292 1.00 0.00 C ATOM 510 NH1 ARG A 33 -14.713 -13.679 9.345 1.00 0.00 N ATOM 511 NH2 ARG A 33 -12.796 -14.601 10.078 1.00 0.00 N ATOM 0 H ARG A 33 -10.967 -10.171 4.128 1.00 0.00 H new ATOM 0 HA ARG A 33 -10.095 -12.392 5.364 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -12.860 -11.424 4.644 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -12.699 -12.990 5.413 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -11.137 -11.508 7.096 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -12.236 -10.257 6.548 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -13.577 -11.053 8.242 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -14.054 -12.235 7.040 1.00 0.00 H new ATOM 0 HE ARG A 33 -11.693 -13.122 8.463 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -15.219 -13.018 8.755 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -15.226 -14.295 9.976 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -11.779 -14.673 10.071 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -13.345 -15.200 10.695 1.00 0.00 H new ATOM 525 N GLN A 34 -11.404 -13.271 2.464 1.00 0.00 N ATOM 526 CA GLN A 34 -11.478 -14.291 1.415 1.00 0.00 C ATOM 527 C GLN A 34 -10.158 -15.055 1.225 1.00 0.00 C ATOM 528 O GLN A 34 -10.176 -16.268 1.014 1.00 0.00 O ATOM 529 CB GLN A 34 -11.912 -13.598 0.105 1.00 0.00 C ATOM 530 CG GLN A 34 -13.189 -14.193 -0.501 1.00 0.00 C ATOM 531 CD GLN A 34 -12.935 -15.468 -1.301 1.00 0.00 C ATOM 532 OE1 GLN A 34 -12.115 -15.519 -2.214 1.00 0.00 O ATOM 533 NE2 GLN A 34 -13.652 -16.539 -1.023 1.00 0.00 N ATOM 0 H GLN A 34 -11.762 -12.368 2.151 1.00 0.00 H new ATOM 0 HA GLN A 34 -12.208 -15.044 1.712 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -12.070 -12.537 0.298 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -11.104 -13.673 -0.623 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -13.897 -14.408 0.299 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -13.656 -13.452 -1.149 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -14.337 -16.512 -0.268 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -13.522 -17.394 -1.563 1.00 0.00 H new ATOM 542 N ARG A 35 -9.023 -14.349 1.331 1.00 0.00 N ATOM 543 CA ARG A 35 -7.656 -14.874 1.252 1.00 0.00 C ATOM 544 C ARG A 35 -6.762 -14.268 2.343 1.00 0.00 C ATOM 545 O ARG A 35 -5.703 -13.719 2.056 1.00 0.00 O ATOM 546 CB ARG A 35 -7.088 -14.656 -0.161 1.00 0.00 C ATOM 547 CG ARG A 35 -7.774 -15.553 -1.200 1.00 0.00 C ATOM 548 CD ARG A 35 -6.968 -15.598 -2.503 1.00 0.00 C ATOM 549 NE ARG A 35 -7.357 -16.760 -3.320 1.00 0.00 N ATOM 550 CZ ARG A 35 -7.058 -16.972 -4.599 1.00 0.00 C ATOM 551 NH1 ARG A 35 -6.379 -16.095 -5.291 1.00 0.00 N ATOM 552 NH2 ARG A 35 -7.455 -18.084 -5.180 1.00 0.00 N ATOM 0 H ARG A 35 -9.037 -13.340 1.483 1.00 0.00 H new ATOM 0 HA ARG A 35 -7.679 -15.948 1.437 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -7.213 -13.611 -0.445 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -6.017 -14.859 -0.157 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -7.883 -16.561 -0.800 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -8.778 -15.180 -1.402 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -7.130 -14.680 -3.068 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -5.903 -15.648 -2.275 1.00 0.00 H new ATOM 0 HE ARG A 35 -7.914 -17.478 -2.857 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -6.068 -15.229 -4.851 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -6.160 -16.277 -6.270 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -7.987 -18.774 -4.650 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -7.231 -18.256 -6.160 1.00 0.00 H new ATOM 566 N TYR A 36 -7.173 -14.424 3.611 1.00 0.00 N ATOM 567 CA TYR A 36 -6.443 -13.910 4.778 1.00 0.00 C ATOM 568 C TYR A 36 -5.812 -15.041 5.606 1.00 0.00 C ATOM 569 O TYR A 36 -6.019 -15.191 6.809 1.00 0.00 O ATOM 570 CB TYR A 36 -7.366 -12.989 5.592 1.00 0.00 C ATOM 571 CG TYR A 36 -6.661 -11.931 6.415 1.00 0.00 C ATOM 572 CD1 TYR A 36 -5.789 -11.027 5.775 1.00 0.00 C ATOM 573 CD2 TYR A 36 -6.916 -11.799 7.790 1.00 0.00 C ATOM 574 CE1 TYR A 36 -5.162 -10.009 6.512 1.00 0.00 C ATOM 575 CE2 TYR A 36 -6.309 -10.765 8.531 1.00 0.00 C ATOM 576 CZ TYR A 36 -5.427 -9.865 7.884 1.00 0.00 C ATOM 577 OH TYR A 36 -4.869 -8.827 8.562 1.00 0.00 O ATOM 0 H TYR A 36 -8.032 -14.917 3.857 1.00 0.00 H new ATOM 0 HA TYR A 36 -5.597 -13.311 4.441 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -8.054 -12.494 4.907 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -7.969 -13.604 6.260 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -5.603 -11.117 4.715 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -7.581 -12.494 8.282 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -4.474 -9.335 6.023 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.515 -10.660 9.586 1.00 0.00 H new ATOM 0 HH TYR A 36 -5.147 -8.862 9.501 1.00 0.00 H new HETATM 587 N NH2 A 37 -5.024 -15.888 4.966 1.00 0.00 N TER 590 NH2 A 37