USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 297 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+ 146:sc= 1.47 (180deg=0.311) 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 89:sc= 1.28 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=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 90:sc= 0.189 USER MOD Single : A 26 HIS : no HD1:sc=-0.00216 X(o=-0.0022,f=0) USER MOD Single : A 27 TYR OH : rot -15:sc= -1.18 USER MOD Single : A 29 ASN : amide:sc= 1.3 K(o=1.3,f=-9.1!) USER MOD Single : A 32 THR OG1 : rot -94:sc= 1.25 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 25.394 0.862 -10.120 1.00 0.00 N ATOM 2 CA TYR A 1 26.711 0.224 -9.909 1.00 0.00 C ATOM 3 C TYR A 1 27.801 1.284 -9.817 1.00 0.00 C ATOM 4 O TYR A 1 28.070 1.996 -10.784 1.00 0.00 O ATOM 5 CB TYR A 1 27.043 -0.759 -11.040 1.00 0.00 C ATOM 6 CG TYR A 1 26.341 -0.465 -12.354 1.00 0.00 C ATOM 7 CD1 TYR A 1 26.681 0.649 -13.121 1.00 0.00 C ATOM 8 CD2 TYR A 1 25.346 -1.304 -12.831 1.00 0.00 C ATOM 9 CE1 TYR A 1 26.043 0.916 -14.316 1.00 0.00 C ATOM 10 CE2 TYR A 1 24.704 -1.044 -14.028 1.00 0.00 C ATOM 11 CZ TYR A 1 25.058 0.066 -14.765 1.00 0.00 C ATOM 12 OH TYR A 1 24.421 0.327 -15.959 1.00 0.00 O ATOM 0 H1 TYR A 1 24.805 0.252 -10.722 1.00 0.00 H new ATOM 0 H2 TYR A 1 24.924 1.001 -9.202 1.00 0.00 H new ATOM 0 H3 TYR A 1 25.525 1.783 -10.585 1.00 0.00 H new ATOM 0 HA TYR A 1 26.664 -0.332 -8.973 1.00 0.00 H new ATOM 0 HB2 TYR A 1 28.120 -0.750 -11.208 1.00 0.00 H new ATOM 0 HB3 TYR A 1 26.779 -1.766 -10.718 1.00 0.00 H new ATOM 0 HD1 TYR A 1 27.457 1.315 -12.774 1.00 0.00 H new ATOM 0 HD2 TYR A 1 25.067 -2.176 -12.258 1.00 0.00 H new ATOM 0 HE1 TYR A 1 26.315 1.786 -14.895 1.00 0.00 H new ATOM 0 HE2 TYR A 1 23.929 -1.707 -14.384 1.00 0.00 H new ATOM 0 HH TYR A 1 23.753 -0.369 -16.132 1.00 0.00 H new ATOM 24 N PRO A 2 28.418 1.425 -8.640 1.00 0.00 N ATOM 25 CA PRO A 2 29.555 2.310 -8.437 1.00 0.00 C ATOM 26 C PRO A 2 30.862 1.623 -8.821 1.00 0.00 C ATOM 27 O PRO A 2 30.875 0.723 -9.662 1.00 0.00 O ATOM 28 CB PRO A 2 29.514 2.611 -6.926 1.00 0.00 C ATOM 29 CG PRO A 2 28.415 1.762 -6.351 1.00 0.00 C ATOM 30 CD PRO A 2 28.052 0.748 -7.400 1.00 0.00 C ATOM 0 HA PRO A 2 29.504 3.209 -9.051 1.00 0.00 H new ATOM 0 HB2 PRO A 2 30.470 2.377 -6.458 1.00 0.00 H new ATOM 0 HB3 PRO A 2 29.321 3.669 -6.746 1.00 0.00 H new ATOM 0 HG2 PRO A 2 28.746 1.270 -5.436 1.00 0.00 H new ATOM 0 HG3 PRO A 2 27.551 2.373 -6.090 1.00 0.00 H new ATOM 0 HD2 PRO A 2 28.602 -0.184 -7.270 1.00 0.00 H new ATOM 0 HD3 PRO A 2 26.991 0.499 -7.372 1.00 0.00 H new ATOM 38 N ILE A 3 31.956 2.032 -8.197 1.00 0.00 N ATOM 39 CA ILE A 3 33.247 1.406 -8.441 1.00 0.00 C ATOM 40 C ILE A 3 33.484 0.294 -7.415 1.00 0.00 C ATOM 41 O ILE A 3 34.573 -0.271 -7.311 1.00 0.00 O ATOM 42 CB ILE A 3 34.393 2.450 -8.394 1.00 0.00 C ATOM 43 CG1 ILE A 3 35.709 1.839 -8.874 1.00 0.00 C ATOM 44 CG2 ILE A 3 34.555 3.022 -6.995 1.00 0.00 C ATOM 45 CD1 ILE A 3 35.767 1.620 -10.372 1.00 0.00 C ATOM 0 H ILE A 3 31.976 2.794 -7.519 1.00 0.00 H new ATOM 0 HA ILE A 3 33.239 0.972 -9.441 1.00 0.00 H new ATOM 0 HB ILE A 3 34.126 3.264 -9.067 1.00 0.00 H new ATOM 0 HG12 ILE A 3 36.531 2.491 -8.579 1.00 0.00 H new ATOM 0 HG13 ILE A 3 35.862 0.885 -8.370 1.00 0.00 H new ATOM 0 HG21 ILE A 3 35.365 3.751 -6.992 1.00 0.00 H new ATOM 0 HG22 ILE A 3 33.628 3.508 -6.691 1.00 0.00 H new ATOM 0 HG23 ILE A 3 34.788 2.217 -6.298 1.00 0.00 H new ATOM 0 HD11 ILE A 3 36.730 1.184 -10.639 1.00 0.00 H new ATOM 0 HD12 ILE A 3 34.967 0.944 -10.672 1.00 0.00 H new ATOM 0 HD13 ILE A 3 35.646 2.575 -10.884 1.00 0.00 H new ATOM 57 N LYS A 4 32.435 -0.024 -6.674 1.00 0.00 N ATOM 58 CA LYS A 4 32.499 -1.016 -5.617 1.00 0.00 C ATOM 59 C LYS A 4 31.085 -1.579 -5.393 1.00 0.00 C ATOM 60 O LYS A 4 30.160 -1.139 -6.075 1.00 0.00 O ATOM 61 CB LYS A 4 33.084 -0.362 -4.360 1.00 0.00 C ATOM 62 CG LYS A 4 34.391 -0.983 -3.886 1.00 0.00 C ATOM 63 CD LYS A 4 35.573 -0.058 -4.133 1.00 0.00 C ATOM 64 CE LYS A 4 36.743 -0.806 -4.749 1.00 0.00 C ATOM 65 NZ LYS A 4 38.035 -0.106 -4.523 1.00 0.00 N ATOM 0 H LYS A 4 31.515 0.400 -6.790 1.00 0.00 H new ATOM 0 HA LYS A 4 33.150 -1.849 -5.882 1.00 0.00 H new ATOM 0 HB2 LYS A 4 33.248 0.697 -4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 4 32.351 -0.426 -3.556 1.00 0.00 H new ATOM 0 HG2 LYS A 4 34.322 -1.210 -2.822 1.00 0.00 H new ATOM 0 HG3 LYS A 4 34.554 -1.928 -4.403 1.00 0.00 H new ATOM 0 HD2 LYS A 4 35.270 0.754 -4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 4 35.884 0.396 -3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 4 36.795 -1.809 -4.325 1.00 0.00 H new ATOM 0 HE3 LYS A 4 36.576 -0.921 -5.820 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 38.806 -0.651 -4.960 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 37.996 0.842 -4.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 38.208 -0.019 -3.501 1.00 0.00 H new ATOM 79 N PRO A 5 30.882 -2.561 -4.479 1.00 0.00 N ATOM 80 CA PRO A 5 29.570 -3.206 -4.297 1.00 0.00 C ATOM 81 C PRO A 5 28.451 -2.213 -3.986 1.00 0.00 C ATOM 82 O PRO A 5 28.669 -1.201 -3.319 1.00 0.00 O ATOM 83 CB PRO A 5 29.781 -4.147 -3.100 1.00 0.00 C ATOM 84 CG PRO A 5 31.022 -3.662 -2.440 1.00 0.00 C ATOM 85 CD PRO A 5 31.876 -3.125 -3.552 1.00 0.00 C ATOM 0 HA PRO A 5 29.256 -3.712 -5.210 1.00 0.00 H new ATOM 0 HB2 PRO A 5 28.932 -4.113 -2.417 1.00 0.00 H new ATOM 0 HB3 PRO A 5 29.886 -5.182 -3.426 1.00 0.00 H new ATOM 0 HG2 PRO A 5 30.800 -2.888 -1.705 1.00 0.00 H new ATOM 0 HG3 PRO A 5 31.527 -4.469 -1.910 1.00 0.00 H new ATOM 0 HD2 PRO A 5 32.574 -2.367 -3.197 1.00 0.00 H new ATOM 0 HD3 PRO A 5 32.469 -3.909 -4.022 1.00 0.00 H new ATOM 93 N GLU A 6 27.256 -2.517 -4.482 1.00 0.00 N ATOM 94 CA GLU A 6 26.083 -1.702 -4.218 1.00 0.00 C ATOM 95 C GLU A 6 25.459 -2.105 -2.883 1.00 0.00 C ATOM 96 O GLU A 6 26.160 -2.260 -1.886 1.00 0.00 O ATOM 97 CB GLU A 6 25.072 -1.853 -5.358 1.00 0.00 C ATOM 98 CG GLU A 6 24.387 -0.551 -5.736 1.00 0.00 C ATOM 99 CD GLU A 6 24.479 -0.255 -7.215 1.00 0.00 C ATOM 100 OE1 GLU A 6 24.379 -1.199 -8.027 1.00 0.00 O ATOM 101 OE2 GLU A 6 24.649 0.924 -7.583 1.00 0.00 O ATOM 0 H GLU A 6 27.077 -3.329 -5.073 1.00 0.00 H new ATOM 0 HA GLU A 6 26.379 -0.655 -4.159 1.00 0.00 H new ATOM 0 HB2 GLU A 6 25.581 -2.254 -6.234 1.00 0.00 H new ATOM 0 HB3 GLU A 6 24.315 -2.582 -5.068 1.00 0.00 H new ATOM 0 HG2 GLU A 6 23.338 -0.598 -5.443 1.00 0.00 H new ATOM 0 HG3 GLU A 6 24.838 0.268 -5.176 1.00 0.00 H new ATOM 108 N ALA A 7 24.146 -2.305 -2.867 1.00 0.00 N ATOM 109 CA ALA A 7 23.450 -2.657 -1.637 1.00 0.00 C ATOM 110 C ALA A 7 22.725 -3.996 -1.767 1.00 0.00 C ATOM 111 O ALA A 7 21.568 -4.049 -2.187 1.00 0.00 O ATOM 112 CB ALA A 7 22.470 -1.557 -1.255 1.00 0.00 C ATOM 0 H ALA A 7 23.545 -2.230 -3.688 1.00 0.00 H new ATOM 0 HA ALA A 7 24.195 -2.760 -0.848 1.00 0.00 H new ATOM 0 HB1 ALA A 7 21.956 -1.832 -0.334 1.00 0.00 H new ATOM 0 HB2 ALA A 7 23.012 -0.623 -1.104 1.00 0.00 H new ATOM 0 HB3 ALA A 7 21.740 -1.427 -2.054 1.00 0.00 H new ATOM 118 N PRO A 8 23.413 -5.103 -1.447 1.00 0.00 N ATOM 119 CA PRO A 8 22.799 -6.427 -1.361 1.00 0.00 C ATOM 120 C PRO A 8 22.020 -6.591 -0.056 1.00 0.00 C ATOM 121 O PRO A 8 22.523 -7.158 0.912 1.00 0.00 O ATOM 122 CB PRO A 8 23.999 -7.393 -1.399 1.00 0.00 C ATOM 123 CG PRO A 8 25.196 -6.543 -1.669 1.00 0.00 C ATOM 124 CD PRO A 8 24.849 -5.170 -1.179 1.00 0.00 C ATOM 0 HA PRO A 8 22.082 -6.605 -2.162 1.00 0.00 H new ATOM 0 HB2 PRO A 8 24.103 -7.925 -0.454 1.00 0.00 H new ATOM 0 HB3 PRO A 8 23.871 -8.146 -2.177 1.00 0.00 H new ATOM 0 HG2 PRO A 8 26.074 -6.931 -1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 8 25.432 -6.529 -2.733 1.00 0.00 H new ATOM 0 HD2 PRO A 8 25.072 -5.047 -0.119 1.00 0.00 H new ATOM 0 HD3 PRO A 8 25.400 -4.395 -1.713 1.00 0.00 H new ATOM 132 N GLY A 9 20.801 -6.071 -0.033 1.00 0.00 N ATOM 133 CA GLY A 9 19.987 -6.125 1.164 1.00 0.00 C ATOM 134 C GLY A 9 18.767 -6.992 0.970 1.00 0.00 C ATOM 135 O GLY A 9 18.021 -7.256 1.919 1.00 0.00 O ATOM 0 H GLY A 9 20.359 -5.610 -0.828 1.00 0.00 H new ATOM 0 HA2 GLY A 9 20.581 -6.513 1.991 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.677 -5.117 1.439 1.00 0.00 H new ATOM 139 N GLU A 10 18.561 -7.434 -0.266 1.00 0.00 N ATOM 140 CA GLU A 10 17.451 -8.315 -0.594 1.00 0.00 C ATOM 141 C GLU A 10 17.617 -9.646 0.131 1.00 0.00 C ATOM 142 O GLU A 10 16.636 -10.274 0.532 1.00 0.00 O ATOM 143 CB GLU A 10 17.354 -8.523 -2.115 1.00 0.00 C ATOM 144 CG GLU A 10 18.536 -9.264 -2.724 1.00 0.00 C ATOM 145 CD GLU A 10 19.794 -8.420 -2.811 1.00 0.00 C ATOM 146 OE1 GLU A 10 19.692 -7.173 -2.780 1.00 0.00 O ATOM 147 OE2 GLU A 10 20.893 -8.997 -2.898 1.00 0.00 O ATOM 0 H GLU A 10 19.154 -7.193 -1.060 1.00 0.00 H new ATOM 0 HA GLU A 10 16.521 -7.852 -0.263 1.00 0.00 H new ATOM 0 HB2 GLU A 10 16.441 -9.076 -2.337 1.00 0.00 H new ATOM 0 HB3 GLU A 10 17.263 -7.550 -2.598 1.00 0.00 H new ATOM 0 HG2 GLU A 10 18.744 -10.153 -2.129 1.00 0.00 H new ATOM 0 HG3 GLU A 10 18.266 -9.605 -3.723 1.00 0.00 H new ATOM 154 N ASP A 11 18.871 -10.055 0.300 1.00 0.00 N ATOM 155 CA ASP A 11 19.220 -11.217 1.110 1.00 0.00 C ATOM 156 C ASP A 11 20.728 -11.369 1.160 1.00 0.00 C ATOM 157 O ASP A 11 21.333 -11.962 0.264 1.00 0.00 O ATOM 158 CB ASP A 11 18.600 -12.509 0.581 1.00 0.00 C ATOM 159 CG ASP A 11 18.734 -13.640 1.583 1.00 0.00 C ATOM 160 OD1 ASP A 11 18.533 -13.394 2.793 1.00 0.00 O ATOM 161 OD2 ASP A 11 19.046 -14.776 1.169 1.00 0.00 O ATOM 0 H ASP A 11 19.675 -9.589 -0.122 1.00 0.00 H new ATOM 0 HA ASP A 11 18.818 -11.045 2.109 1.00 0.00 H new ATOM 0 HB2 ASP A 11 17.546 -12.343 0.357 1.00 0.00 H new ATOM 0 HB3 ASP A 11 19.085 -12.790 -0.354 1.00 0.00 H new ATOM 166 N ALA A 12 21.330 -10.799 2.186 1.00 0.00 N ATOM 167 CA ALA A 12 22.769 -10.874 2.363 1.00 0.00 C ATOM 168 C ALA A 12 23.133 -12.039 3.275 1.00 0.00 C ATOM 169 O ALA A 12 22.591 -12.181 4.372 1.00 0.00 O ATOM 170 CB ALA A 12 23.297 -9.559 2.914 1.00 0.00 C ATOM 0 H ALA A 12 20.843 -10.276 2.914 1.00 0.00 H new ATOM 0 HA ALA A 12 23.237 -11.049 1.394 1.00 0.00 H new ATOM 0 HB1 ALA A 12 24.377 -9.626 3.043 1.00 0.00 H new ATOM 0 HB2 ALA A 12 23.064 -8.753 2.218 1.00 0.00 H new ATOM 0 HB3 ALA A 12 22.829 -9.354 3.877 1.00 0.00 H new ATOM 176 N SER A 13 24.040 -12.875 2.809 1.00 0.00 N ATOM 177 CA SER A 13 24.426 -14.073 3.536 1.00 0.00 C ATOM 178 C SER A 13 25.523 -13.765 4.559 1.00 0.00 C ATOM 179 O SER A 13 26.243 -12.773 4.426 1.00 0.00 O ATOM 180 CB SER A 13 24.890 -15.147 2.547 1.00 0.00 C ATOM 181 OG SER A 13 24.312 -14.935 1.265 1.00 0.00 O ATOM 0 H SER A 13 24.528 -12.747 1.923 1.00 0.00 H new ATOM 0 HA SER A 13 23.561 -14.445 4.084 1.00 0.00 H new ATOM 0 HB2 SER A 13 25.977 -15.130 2.468 1.00 0.00 H new ATOM 0 HB3 SER A 13 24.612 -16.134 2.918 1.00 0.00 H new ATOM 0 HG SER A 13 24.892 -14.347 0.738 1.00 0.00 H new ATOM 187 N PRO A 14 25.649 -14.606 5.606 1.00 0.00 N ATOM 188 CA PRO A 14 26.690 -14.455 6.629 1.00 0.00 C ATOM 189 C PRO A 14 28.087 -14.358 6.021 1.00 0.00 C ATOM 190 O PRO A 14 28.385 -15.034 5.032 1.00 0.00 O ATOM 191 CB PRO A 14 26.561 -15.725 7.484 1.00 0.00 C ATOM 192 CG PRO A 14 25.668 -16.640 6.717 1.00 0.00 C ATOM 193 CD PRO A 14 24.784 -15.763 5.886 1.00 0.00 C ATOM 0 HA PRO A 14 26.561 -13.536 7.201 1.00 0.00 H new ATOM 0 HB2 PRO A 14 27.536 -16.182 7.655 1.00 0.00 H new ATOM 0 HB3 PRO A 14 26.140 -15.497 8.463 1.00 0.00 H new ATOM 0 HG2 PRO A 14 26.249 -17.314 6.088 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.077 -17.262 7.390 1.00 0.00 H new ATOM 0 HD2 PRO A 14 24.465 -16.261 4.971 1.00 0.00 H new ATOM 0 HD3 PRO A 14 23.881 -15.473 6.423 1.00 0.00 H new ATOM 201 N GLU A 15 28.913 -13.481 6.600 1.00 0.00 N ATOM 202 CA GLU A 15 30.287 -13.223 6.138 1.00 0.00 C ATOM 203 C GLU A 15 30.283 -12.343 4.888 1.00 0.00 C ATOM 204 O GLU A 15 31.076 -11.415 4.766 1.00 0.00 O ATOM 205 CB GLU A 15 31.049 -14.526 5.862 1.00 0.00 C ATOM 206 CG GLU A 15 32.480 -14.513 6.371 1.00 0.00 C ATOM 207 CD GLU A 15 32.740 -15.597 7.390 1.00 0.00 C ATOM 208 OE1 GLU A 15 33.075 -16.732 6.985 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.611 -15.326 8.599 1.00 0.00 O ATOM 0 H GLU A 15 28.647 -12.923 7.411 1.00 0.00 H new ATOM 0 HA GLU A 15 30.803 -12.696 6.941 1.00 0.00 H new ATOM 0 HB2 GLU A 15 30.515 -15.355 6.326 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.056 -14.713 4.788 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.163 -14.637 5.530 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.696 -13.541 6.816 1.00 0.00 H new ATOM 216 N GLU A 16 29.372 -12.639 3.979 1.00 0.00 N ATOM 217 CA GLU A 16 29.213 -11.888 2.747 1.00 0.00 C ATOM 218 C GLU A 16 28.680 -10.497 3.057 1.00 0.00 C ATOM 219 O GLU A 16 29.232 -9.489 2.606 1.00 0.00 O ATOM 220 CB GLU A 16 28.251 -12.641 1.826 1.00 0.00 C ATOM 221 CG GLU A 16 27.708 -11.813 0.673 1.00 0.00 C ATOM 222 CD GLU A 16 26.574 -12.510 -0.046 1.00 0.00 C ATOM 223 OE1 GLU A 16 25.500 -12.687 0.563 1.00 0.00 O ATOM 224 OE2 GLU A 16 26.759 -12.894 -1.220 1.00 0.00 O ATOM 0 H GLU A 16 28.716 -13.414 4.076 1.00 0.00 H new ATOM 0 HA GLU A 16 30.176 -11.782 2.248 1.00 0.00 H new ATOM 0 HB2 GLU A 16 28.763 -13.514 1.421 1.00 0.00 H new ATOM 0 HB3 GLU A 16 27.414 -13.010 2.419 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.360 -10.851 1.051 1.00 0.00 H new ATOM 0 HG3 GLU A 16 28.512 -11.606 -0.034 1.00 0.00 H new ATOM 231 N LEU A 17 27.607 -10.454 3.843 1.00 0.00 N ATOM 232 CA LEU A 17 27.048 -9.199 4.312 1.00 0.00 C ATOM 233 C LEU A 17 28.106 -8.417 5.075 1.00 0.00 C ATOM 234 O LEU A 17 28.242 -7.217 4.897 1.00 0.00 O ATOM 235 CB LEU A 17 25.818 -9.452 5.199 1.00 0.00 C ATOM 236 CG LEU A 17 25.876 -8.868 6.616 1.00 0.00 C ATOM 237 CD1 LEU A 17 24.663 -7.986 6.877 1.00 0.00 C ATOM 238 CD2 LEU A 17 25.961 -9.984 7.651 1.00 0.00 C ATOM 0 H LEU A 17 27.108 -11.282 4.168 1.00 0.00 H new ATOM 0 HA LEU A 17 26.728 -8.612 3.451 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.942 -9.044 4.695 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.667 -10.529 5.278 1.00 0.00 H new ATOM 0 HG LEU A 17 26.773 -8.254 6.701 1.00 0.00 H new ATOM 0 HD11 LEU A 17 24.719 -7.579 7.887 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.646 -7.168 6.157 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.754 -8.578 6.775 1.00 0.00 H new ATOM 0 HD21 LEU A 17 26.001 -9.551 8.650 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.083 -10.625 7.568 1.00 0.00 H new ATOM 0 HD23 LEU A 17 26.860 -10.575 7.475 1.00 0.00 H new ATOM 250 N ASN A 18 28.873 -9.125 5.901 1.00 0.00 N ATOM 251 CA ASN A 18 29.910 -8.499 6.714 1.00 0.00 C ATOM 252 C ASN A 18 31.022 -7.939 5.835 1.00 0.00 C ATOM 253 O ASN A 18 31.527 -6.840 6.080 1.00 0.00 O ATOM 254 CB ASN A 18 30.494 -9.506 7.710 1.00 0.00 C ATOM 255 CG ASN A 18 31.143 -8.826 8.899 1.00 0.00 C ATOM 256 OD1 ASN A 18 30.479 -8.505 9.885 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.448 -8.602 8.817 1.00 0.00 N ATOM 0 H ASN A 18 28.795 -10.134 6.024 1.00 0.00 H new ATOM 0 HA ASN A 18 29.453 -7.678 7.267 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.702 -10.169 8.060 1.00 0.00 H new ATOM 0 HB3 ASN A 18 31.231 -10.129 7.204 1.00 0.00 H new ATOM 0 HD21 ASN A 18 32.937 -8.148 9.589 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.962 -8.883 7.982 1.00 0.00 H new ATOM 264 N ARG A 19 31.388 -8.697 4.805 1.00 0.00 N ATOM 265 CA ARG A 19 32.426 -8.268 3.875 1.00 0.00 C ATOM 266 C ARG A 19 32.024 -6.971 3.189 1.00 0.00 C ATOM 267 O ARG A 19 32.722 -5.955 3.283 1.00 0.00 O ATOM 268 CB ARG A 19 32.686 -9.347 2.826 1.00 0.00 C ATOM 269 CG ARG A 19 34.026 -10.044 3.002 1.00 0.00 C ATOM 270 CD ARG A 19 34.802 -10.139 1.694 1.00 0.00 C ATOM 271 NE ARG A 19 34.669 -8.933 0.874 1.00 0.00 N ATOM 272 CZ ARG A 19 35.433 -7.849 1.000 1.00 0.00 C ATOM 273 NH1 ARG A 19 36.418 -7.807 1.895 1.00 0.00 N ATOM 274 NH2 ARG A 19 35.222 -6.809 0.208 1.00 0.00 N ATOM 0 H ARG A 19 30.982 -9.609 4.594 1.00 0.00 H new ATOM 0 HA ARG A 19 33.341 -8.100 4.443 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.889 -10.089 2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.645 -8.897 1.834 1.00 0.00 H new ATOM 0 HG2 ARG A 19 34.621 -9.503 3.737 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.863 -11.046 3.399 1.00 0.00 H new ATOM 0 HD2 ARG A 19 35.856 -10.312 1.912 1.00 0.00 H new ATOM 0 HD3 ARG A 19 34.449 -11.000 1.127 1.00 0.00 H new ATOM 0 HE ARG A 19 33.942 -8.922 0.158 1.00 0.00 H new ATOM 0 HH11 ARG A 19 36.596 -8.612 2.496 1.00 0.00 H new ATOM 0 HH12 ARG A 19 36.995 -6.970 1.980 1.00 0.00 H new ATOM 0 HH21 ARG A 19 34.480 -6.842 -0.491 1.00 0.00 H new ATOM 0 HH22 ARG A 19 35.802 -5.974 0.297 1.00 0.00 H new ATOM 288 N TYR A 20 30.880 -7.009 2.520 1.00 0.00 N ATOM 289 CA TYR A 20 30.364 -5.845 1.818 1.00 0.00 C ATOM 290 C TYR A 20 30.116 -4.703 2.803 1.00 0.00 C ATOM 291 O TYR A 20 30.366 -3.547 2.493 1.00 0.00 O ATOM 292 CB TYR A 20 29.079 -6.214 1.057 1.00 0.00 C ATOM 293 CG TYR A 20 27.873 -5.365 1.402 1.00 0.00 C ATOM 294 CD1 TYR A 20 27.641 -4.159 0.751 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.971 -5.768 2.381 1.00 0.00 C ATOM 296 CE1 TYR A 20 26.544 -3.381 1.062 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.869 -4.996 2.698 1.00 0.00 C ATOM 298 CZ TYR A 20 25.659 -3.804 2.037 1.00 0.00 C ATOM 299 OH TYR A 20 24.555 -3.044 2.347 1.00 0.00 O ATOM 0 H TYR A 20 30.290 -7.838 2.449 1.00 0.00 H new ATOM 0 HA TYR A 20 31.103 -5.508 1.091 1.00 0.00 H new ATOM 0 HB2 TYR A 20 29.270 -6.132 -0.013 1.00 0.00 H new ATOM 0 HB3 TYR A 20 28.841 -7.258 1.259 1.00 0.00 H new ATOM 0 HD1 TYR A 20 28.330 -3.825 -0.011 1.00 0.00 H new ATOM 0 HD2 TYR A 20 27.134 -6.700 2.902 1.00 0.00 H new ATOM 0 HE1 TYR A 20 26.378 -2.447 0.547 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.176 -5.324 3.459 1.00 0.00 H new ATOM 0 HH TYR A 20 24.040 -3.488 3.052 1.00 0.00 H new ATOM 309 N TYR A 21 29.644 -5.055 3.995 1.00 0.00 N ATOM 310 CA TYR A 21 29.323 -4.085 5.038 1.00 0.00 C ATOM 311 C TYR A 21 30.488 -3.152 5.317 1.00 0.00 C ATOM 312 O TYR A 21 30.391 -1.936 5.131 1.00 0.00 O ATOM 313 CB TYR A 21 28.968 -4.822 6.326 1.00 0.00 C ATOM 314 CG TYR A 21 27.895 -4.153 7.142 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.553 -4.363 6.861 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.225 -3.322 8.200 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.566 -3.762 7.615 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.250 -2.713 8.960 1.00 0.00 C ATOM 319 CZ TYR A 21 25.916 -2.936 8.664 1.00 0.00 C ATOM 320 OH TYR A 21 24.931 -2.339 9.425 1.00 0.00 O ATOM 0 H TYR A 21 29.473 -6.023 4.266 1.00 0.00 H new ATOM 0 HA TYR A 21 28.480 -3.490 4.688 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.643 -5.832 6.076 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.866 -4.918 6.936 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.276 -5.007 6.039 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.265 -3.148 8.433 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.525 -3.937 7.386 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.524 -2.067 9.780 1.00 0.00 H new ATOM 0 HH TYR A 21 25.345 -1.790 10.124 1.00 0.00 H new ATOM 330 N ALA A 22 31.588 -3.728 5.769 1.00 0.00 N ATOM 331 CA ALA A 22 32.734 -2.942 6.186 1.00 0.00 C ATOM 332 C ALA A 22 33.432 -2.290 4.995 1.00 0.00 C ATOM 333 O ALA A 22 33.948 -1.174 5.106 1.00 0.00 O ATOM 334 CB ALA A 22 33.692 -3.804 6.986 1.00 0.00 C ATOM 0 H ALA A 22 31.711 -4.737 5.856 1.00 0.00 H new ATOM 0 HA ALA A 22 32.380 -2.133 6.826 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.549 -3.205 7.295 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.183 -4.191 7.869 1.00 0.00 H new ATOM 0 HB3 ALA A 22 34.034 -4.636 6.370 1.00 0.00 H new ATOM 340 N SER A 23 33.431 -2.972 3.855 1.00 0.00 N ATOM 341 CA SER A 23 34.059 -2.435 2.655 1.00 0.00 C ATOM 342 C SER A 23 33.257 -1.259 2.088 1.00 0.00 C ATOM 343 O SER A 23 33.829 -0.251 1.672 1.00 0.00 O ATOM 344 CB SER A 23 34.214 -3.534 1.605 1.00 0.00 C ATOM 345 OG SER A 23 35.117 -4.531 2.055 1.00 0.00 O ATOM 0 H SER A 23 33.005 -3.891 3.737 1.00 0.00 H new ATOM 0 HA SER A 23 35.047 -2.064 2.926 1.00 0.00 H new ATOM 0 HB2 SER A 23 33.243 -3.983 1.395 1.00 0.00 H new ATOM 0 HB3 SER A 23 34.575 -3.104 0.671 1.00 0.00 H new ATOM 0 HG SER A 23 34.624 -5.221 2.546 1.00 0.00 H new ATOM 351 N LEU A 24 31.934 -1.381 2.096 1.00 0.00 N ATOM 352 CA LEU A 24 31.061 -0.332 1.608 1.00 0.00 C ATOM 353 C LEU A 24 31.061 0.825 2.585 1.00 0.00 C ATOM 354 O LEU A 24 30.993 1.973 2.186 1.00 0.00 O ATOM 355 CB LEU A 24 29.635 -0.864 1.401 1.00 0.00 C ATOM 356 CG LEU A 24 28.516 0.170 1.541 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.817 0.388 0.210 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.520 -0.261 2.610 1.00 0.00 C ATOM 0 H LEU A 24 31.444 -2.207 2.440 1.00 0.00 H new ATOM 0 HA LEU A 24 31.432 0.016 0.644 1.00 0.00 H new ATOM 0 HB2 LEU A 24 29.573 -1.308 0.407 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.457 -1.664 2.119 1.00 0.00 H new ATOM 0 HG LEU A 24 28.960 1.116 1.850 1.00 0.00 H new ATOM 0 HD11 LEU A 24 27.025 1.127 0.332 1.00 0.00 H new ATOM 0 HD12 LEU A 24 28.538 0.746 -0.525 1.00 0.00 H new ATOM 0 HD13 LEU A 24 27.386 -0.553 -0.133 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.732 0.487 2.695 1.00 0.00 H new ATOM 0 HD22 LEU A 24 27.082 -1.220 2.334 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.033 -0.358 3.567 1.00 0.00 H new ATOM 370 N ARG A 25 31.152 0.519 3.871 1.00 0.00 N ATOM 371 CA ARG A 25 31.262 1.564 4.881 1.00 0.00 C ATOM 372 C ARG A 25 32.546 2.358 4.667 1.00 0.00 C ATOM 373 O ARG A 25 32.562 3.576 4.806 1.00 0.00 O ATOM 374 CB ARG A 25 31.233 0.975 6.292 1.00 0.00 C ATOM 375 CG ARG A 25 30.062 1.469 7.132 1.00 0.00 C ATOM 376 CD ARG A 25 28.733 0.979 6.579 1.00 0.00 C ATOM 377 NE ARG A 25 27.654 1.948 6.782 1.00 0.00 N ATOM 378 CZ ARG A 25 26.877 1.986 7.865 1.00 0.00 C ATOM 379 NH1 ARG A 25 27.081 1.141 8.868 1.00 0.00 N ATOM 380 NH2 ARG A 25 25.903 2.880 7.942 1.00 0.00 N ATOM 0 H ARG A 25 31.152 -0.433 4.238 1.00 0.00 H new ATOM 0 HA ARG A 25 30.405 2.230 4.779 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.187 -0.112 6.223 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.165 1.223 6.800 1.00 0.00 H new ATOM 0 HG2 ARG A 25 30.179 1.124 8.159 1.00 0.00 H new ATOM 0 HG3 ARG A 25 30.066 2.559 7.159 1.00 0.00 H new ATOM 0 HD2 ARG A 25 28.839 0.775 5.514 1.00 0.00 H new ATOM 0 HD3 ARG A 25 28.467 0.037 7.059 1.00 0.00 H new ATOM 0 HE ARG A 25 27.486 2.637 6.049 1.00 0.00 H new ATOM 0 HH11 ARG A 25 27.836 0.457 8.813 1.00 0.00 H new ATOM 0 HH12 ARG A 25 26.483 1.175 9.694 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.750 3.535 7.175 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.306 2.913 8.768 1.00 0.00 H new ATOM 394 N HIS A 26 33.612 1.657 4.298 1.00 0.00 N ATOM 395 CA HIS A 26 34.891 2.291 4.015 1.00 0.00 C ATOM 396 C HIS A 26 34.781 3.159 2.772 1.00 0.00 C ATOM 397 O HIS A 26 35.028 4.366 2.811 1.00 0.00 O ATOM 398 CB HIS A 26 35.966 1.224 3.796 1.00 0.00 C ATOM 399 CG HIS A 26 36.801 0.942 5.002 1.00 0.00 C ATOM 400 ND1 HIS A 26 36.876 -0.302 5.592 1.00 0.00 N ATOM 401 CD2 HIS A 26 37.607 1.749 5.729 1.00 0.00 C ATOM 402 CE1 HIS A 26 37.690 -0.245 6.627 1.00 0.00 C ATOM 403 NE2 HIS A 26 38.147 0.987 6.733 1.00 0.00 N ATOM 0 H HIS A 26 33.614 0.643 4.188 1.00 0.00 H new ATOM 0 HA HIS A 26 35.167 2.914 4.865 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.485 0.300 3.476 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.618 1.542 2.982 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.791 2.798 5.552 1.00 0.00 H new ATOM 0 HE1 HIS A 26 37.940 -1.069 7.279 1.00 0.00 H new ATOM 0 HE2 HIS A 26 38.797 1.319 7.446 1.00 0.00 H new ATOM 412 N TYR A 27 34.379 2.526 1.676 1.00 0.00 N ATOM 413 CA TYR A 27 34.273 3.188 0.383 1.00 0.00 C ATOM 414 C TYR A 27 33.273 4.337 0.436 1.00 0.00 C ATOM 415 O TYR A 27 33.588 5.459 0.035 1.00 0.00 O ATOM 416 CB TYR A 27 33.875 2.158 -0.685 1.00 0.00 C ATOM 417 CG TYR A 27 33.339 2.730 -1.987 1.00 0.00 C ATOM 418 CD1 TYR A 27 33.929 3.827 -2.607 1.00 0.00 C ATOM 419 CD2 TYR A 27 32.243 2.144 -2.603 1.00 0.00 C ATOM 420 CE1 TYR A 27 33.437 4.321 -3.804 1.00 0.00 C ATOM 421 CE2 TYR A 27 31.748 2.627 -3.796 1.00 0.00 C ATOM 422 CZ TYR A 27 32.346 3.715 -4.393 1.00 0.00 C ATOM 423 OH TYR A 27 31.852 4.195 -5.586 1.00 0.00 O ATOM 0 H TYR A 27 34.118 1.540 1.660 1.00 0.00 H new ATOM 0 HA TYR A 27 35.241 3.615 0.122 1.00 0.00 H new ATOM 0 HB2 TYR A 27 34.746 1.542 -0.911 1.00 0.00 H new ATOM 0 HB3 TYR A 27 33.119 1.497 -0.262 1.00 0.00 H new ATOM 0 HD1 TYR A 27 34.784 4.301 -2.148 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.768 1.292 -2.139 1.00 0.00 H new ATOM 0 HE1 TYR A 27 33.904 5.174 -4.273 1.00 0.00 H new ATOM 0 HE2 TYR A 27 30.895 2.154 -4.260 1.00 0.00 H new ATOM 0 HH TYR A 27 32.218 5.088 -5.756 1.00 0.00 H new ATOM 433 N LEU A 28 32.080 4.062 0.948 1.00 0.00 N ATOM 434 CA LEU A 28 31.027 5.072 0.999 1.00 0.00 C ATOM 435 C LEU A 28 31.431 6.257 1.867 1.00 0.00 C ATOM 436 O LEU A 28 31.274 7.401 1.451 1.00 0.00 O ATOM 437 CB LEU A 28 29.712 4.479 1.511 1.00 0.00 C ATOM 438 CG LEU A 28 28.631 4.266 0.447 1.00 0.00 C ATOM 439 CD1 LEU A 28 29.148 3.398 -0.687 1.00 0.00 C ATOM 440 CD2 LEU A 28 27.387 3.653 1.073 1.00 0.00 C ATOM 0 H LEU A 28 31.817 3.154 1.332 1.00 0.00 H new ATOM 0 HA LEU A 28 30.878 5.426 -0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 28 29.925 3.521 1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 28 29.313 5.136 2.284 1.00 0.00 H new ATOM 0 HG LEU A 28 28.365 5.237 0.029 1.00 0.00 H new ATOM 0 HD11 LEU A 28 28.361 3.262 -1.429 1.00 0.00 H new ATOM 0 HD12 LEU A 28 30.007 3.882 -1.153 1.00 0.00 H new ATOM 0 HD13 LEU A 28 29.448 2.427 -0.294 1.00 0.00 H new ATOM 0 HD21 LEU A 28 26.627 3.507 0.305 1.00 0.00 H new ATOM 0 HD22 LEU A 28 27.640 2.692 1.520 1.00 0.00 H new ATOM 0 HD23 LEU A 28 27.001 4.320 1.843 1.00 0.00 H new ATOM 452 N ASN A 29 31.960 5.993 3.061 1.00 0.00 N ATOM 453 CA ASN A 29 32.346 7.067 3.979 1.00 0.00 C ATOM 454 C ASN A 29 33.399 7.972 3.350 1.00 0.00 C ATOM 455 O ASN A 29 33.297 9.200 3.408 1.00 0.00 O ATOM 456 CB ASN A 29 32.868 6.489 5.300 1.00 0.00 C ATOM 457 CG ASN A 29 33.423 7.548 6.237 1.00 0.00 C ATOM 458 OD1 ASN A 29 32.793 8.577 6.480 1.00 0.00 O ATOM 459 ND2 ASN A 29 34.608 7.298 6.769 1.00 0.00 N ATOM 0 H ASN A 29 32.131 5.052 3.415 1.00 0.00 H new ATOM 0 HA ASN A 29 31.458 7.664 4.185 1.00 0.00 H new ATOM 0 HB2 ASN A 29 32.060 5.957 5.801 1.00 0.00 H new ATOM 0 HB3 ASN A 29 33.647 5.757 5.087 1.00 0.00 H new ATOM 0 HD21 ASN A 29 35.033 7.971 7.407 1.00 0.00 H new ATOM 0 HD22 ASN A 29 35.097 6.432 6.541 1.00 0.00 H new ATOM 466 N LEU A 30 34.392 7.361 2.721 1.00 0.00 N ATOM 467 CA LEU A 30 35.491 8.105 2.125 1.00 0.00 C ATOM 468 C LEU A 30 35.044 8.871 0.877 1.00 0.00 C ATOM 469 O LEU A 30 35.722 9.798 0.436 1.00 0.00 O ATOM 470 CB LEU A 30 36.635 7.151 1.777 1.00 0.00 C ATOM 471 CG LEU A 30 37.737 7.040 2.833 1.00 0.00 C ATOM 472 CD1 LEU A 30 38.443 8.375 3.011 1.00 0.00 C ATOM 473 CD2 LEU A 30 37.173 6.554 4.161 1.00 0.00 C ATOM 0 H LEU A 30 34.459 6.349 2.610 1.00 0.00 H new ATOM 0 HA LEU A 30 35.836 8.837 2.855 1.00 0.00 H new ATOM 0 HB2 LEU A 30 36.219 6.159 1.604 1.00 0.00 H new ATOM 0 HB3 LEU A 30 37.085 7.476 0.839 1.00 0.00 H new ATOM 0 HG LEU A 30 38.465 6.307 2.485 1.00 0.00 H new ATOM 0 HD11 LEU A 30 39.223 8.276 3.766 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.890 8.679 2.065 1.00 0.00 H new ATOM 0 HD13 LEU A 30 37.722 9.128 3.330 1.00 0.00 H new ATOM 0 HD21 LEU A 30 37.977 6.484 4.894 1.00 0.00 H new ATOM 0 HD22 LEU A 30 36.419 7.257 4.515 1.00 0.00 H new ATOM 0 HD23 LEU A 30 36.719 5.572 4.026 1.00 0.00 H new ATOM 485 N VAL A 31 33.907 8.492 0.312 1.00 0.00 N ATOM 486 CA VAL A 31 33.424 9.126 -0.907 1.00 0.00 C ATOM 487 C VAL A 31 32.266 10.091 -0.623 1.00 0.00 C ATOM 488 O VAL A 31 31.817 10.814 -1.512 1.00 0.00 O ATOM 489 CB VAL A 31 33.005 8.067 -1.958 1.00 0.00 C ATOM 490 CG1 VAL A 31 31.556 7.630 -1.776 1.00 0.00 C ATOM 491 CG2 VAL A 31 33.236 8.591 -3.370 1.00 0.00 C ATOM 0 H VAL A 31 33.304 7.753 0.675 1.00 0.00 H new ATOM 0 HA VAL A 31 34.249 9.709 -1.316 1.00 0.00 H new ATOM 0 HB VAL A 31 33.632 7.189 -1.805 1.00 0.00 H new ATOM 0 HG11 VAL A 31 31.302 6.887 -2.532 1.00 0.00 H new ATOM 0 HG12 VAL A 31 31.429 7.196 -0.784 1.00 0.00 H new ATOM 0 HG13 VAL A 31 30.900 8.494 -1.881 1.00 0.00 H new ATOM 0 HG21 VAL A 31 32.936 7.833 -4.093 1.00 0.00 H new ATOM 0 HG22 VAL A 31 32.645 9.494 -3.524 1.00 0.00 H new ATOM 0 HG23 VAL A 31 34.293 8.822 -3.504 1.00 0.00 H new ATOM 501 N THR A 32 31.782 10.106 0.611 1.00 0.00 N ATOM 502 CA THR A 32 30.690 10.999 0.973 1.00 0.00 C ATOM 503 C THR A 32 31.196 12.189 1.777 1.00 0.00 C ATOM 504 O THR A 32 30.868 13.337 1.471 1.00 0.00 O ATOM 505 CB THR A 32 29.612 10.272 1.792 1.00 0.00 C ATOM 506 OG1 THR A 32 30.230 9.375 2.719 1.00 0.00 O ATOM 507 CG2 THR A 32 28.666 9.500 0.880 1.00 0.00 C ATOM 0 H THR A 32 32.123 9.517 1.371 1.00 0.00 H new ATOM 0 HA THR A 32 30.252 11.350 0.038 1.00 0.00 H new ATOM 0 HB THR A 32 29.033 11.017 2.337 1.00 0.00 H new ATOM 0 HG1 THR A 32 30.282 8.480 2.323 1.00 0.00 H new ATOM 0 HG21 THR A 32 27.912 8.994 1.483 1.00 0.00 H new ATOM 0 HG22 THR A 32 28.178 10.191 0.193 1.00 0.00 H new ATOM 0 HG23 THR A 32 29.231 8.762 0.311 1.00 0.00 H new ATOM 515 N ARG A 33 31.994 11.907 2.805 1.00 0.00 N ATOM 516 CA ARG A 33 32.508 12.948 3.690 1.00 0.00 C ATOM 517 C ARG A 33 33.343 13.964 2.921 1.00 0.00 C ATOM 518 O ARG A 33 33.072 15.167 2.978 1.00 0.00 O ATOM 519 CB ARG A 33 33.343 12.333 4.819 1.00 0.00 C ATOM 520 CG ARG A 33 33.115 12.999 6.165 1.00 0.00 C ATOM 521 CD ARG A 33 33.961 12.359 7.254 1.00 0.00 C ATOM 522 NE ARG A 33 33.438 11.054 7.655 1.00 0.00 N ATOM 523 CZ ARG A 33 33.105 10.728 8.905 1.00 0.00 C ATOM 524 NH1 ARG A 33 33.202 11.613 9.888 1.00 0.00 N ATOM 525 NH2 ARG A 33 32.655 9.509 9.167 1.00 0.00 N ATOM 0 H ARG A 33 32.299 10.964 3.045 1.00 0.00 H new ATOM 0 HA ARG A 33 31.652 13.465 4.123 1.00 0.00 H new ATOM 0 HB2 ARG A 33 33.105 11.272 4.901 1.00 0.00 H new ATOM 0 HB3 ARG A 33 34.400 12.404 4.560 1.00 0.00 H new ATOM 0 HG2 ARG A 33 33.355 14.060 6.093 1.00 0.00 H new ATOM 0 HG3 ARG A 33 32.061 12.928 6.433 1.00 0.00 H new ATOM 0 HD2 ARG A 33 34.985 12.246 6.899 1.00 0.00 H new ATOM 0 HD3 ARG A 33 33.996 13.018 8.121 1.00 0.00 H new ATOM 0 HE ARG A 33 33.320 10.346 6.931 1.00 0.00 H new ATOM 0 HH11 ARG A 33 33.535 12.557 9.693 1.00 0.00 H new ATOM 0 HH12 ARG A 33 32.944 11.349 10.839 1.00 0.00 H new ATOM 0 HH21 ARG A 33 32.565 8.826 8.415 1.00 0.00 H new ATOM 0 HH22 ARG A 33 32.399 9.254 10.121 1.00 0.00 H new ATOM 539 N GLN A 34 34.347 13.467 2.199 1.00 0.00 N ATOM 540 CA GLN A 34 35.254 14.315 1.423 1.00 0.00 C ATOM 541 C GLN A 34 35.962 15.323 2.327 1.00 0.00 C ATOM 542 O GLN A 34 36.183 16.474 1.950 1.00 0.00 O ATOM 543 CB GLN A 34 34.497 15.043 0.305 1.00 0.00 C ATOM 544 CG GLN A 34 35.138 14.895 -1.063 1.00 0.00 C ATOM 545 CD GLN A 34 36.091 16.031 -1.385 1.00 0.00 C ATOM 546 OE1 GLN A 34 35.685 17.186 -1.508 1.00 0.00 O ATOM 547 NE2 GLN A 34 37.365 15.706 -1.533 1.00 0.00 N ATOM 0 H GLN A 34 34.555 12.470 2.135 1.00 0.00 H new ATOM 0 HA GLN A 34 36.007 13.672 0.968 1.00 0.00 H new ATOM 0 HB2 GLN A 34 33.477 14.662 0.261 1.00 0.00 H new ATOM 0 HB3 GLN A 34 34.431 16.102 0.553 1.00 0.00 H new ATOM 0 HG2 GLN A 34 35.678 13.949 -1.107 1.00 0.00 H new ATOM 0 HG3 GLN A 34 34.358 14.853 -1.823 1.00 0.00 H new ATOM 0 HE21 GLN A 34 37.660 14.736 -1.422 1.00 0.00 H new ATOM 0 HE22 GLN A 34 38.052 16.426 -1.758 1.00 0.00 H new ATOM 556 N ARG A 35 36.308 14.879 3.526 1.00 0.00 N ATOM 557 CA ARG A 35 36.993 15.724 4.488 1.00 0.00 C ATOM 558 C ARG A 35 38.410 15.216 4.694 1.00 0.00 C ATOM 559 O ARG A 35 38.631 14.273 5.452 1.00 0.00 O ATOM 560 CB ARG A 35 36.233 15.748 5.817 1.00 0.00 C ATOM 561 CG ARG A 35 36.635 16.890 6.739 1.00 0.00 C ATOM 562 CD ARG A 35 36.252 18.246 6.159 1.00 0.00 C ATOM 563 NE ARG A 35 34.934 18.227 5.526 1.00 0.00 N ATOM 564 CZ ARG A 35 34.595 18.982 4.485 1.00 0.00 C ATOM 565 NH1 ARG A 35 35.458 19.855 3.981 1.00 0.00 N ATOM 566 NH2 ARG A 35 33.384 18.869 3.955 1.00 0.00 N ATOM 0 H ARG A 35 36.123 13.932 3.856 1.00 0.00 H new ATOM 0 HA ARG A 35 37.033 16.743 4.102 1.00 0.00 H new ATOM 0 HB2 ARG A 35 35.165 15.819 5.612 1.00 0.00 H new ATOM 0 HB3 ARG A 35 36.396 14.802 6.334 1.00 0.00 H new ATOM 0 HG2 ARG A 35 36.155 16.761 7.709 1.00 0.00 H new ATOM 0 HG3 ARG A 35 37.711 16.858 6.909 1.00 0.00 H new ATOM 0 HD2 ARG A 35 36.261 18.993 6.952 1.00 0.00 H new ATOM 0 HD3 ARG A 35 37.000 18.550 5.427 1.00 0.00 H new ATOM 0 HE ARG A 35 34.230 17.595 5.907 1.00 0.00 H new ATOM 0 HH11 ARG A 35 36.387 19.949 4.392 1.00 0.00 H new ATOM 0 HH12 ARG A 35 35.193 20.431 3.182 1.00 0.00 H new ATOM 0 HH21 ARG A 35 32.716 18.205 4.346 1.00 0.00 H new ATOM 0 HH22 ARG A 35 33.121 19.447 3.157 1.00 0.00 H new ATOM 580 N TYR A 36 39.353 15.853 4.007 1.00 0.00 N ATOM 581 CA TYR A 36 40.758 15.454 4.023 1.00 0.00 C ATOM 582 C TYR A 36 40.947 14.070 3.399 1.00 0.00 C ATOM 583 O TYR A 36 41.288 13.997 2.201 1.00 0.00 O ATOM 584 CB TYR A 36 41.324 15.489 5.448 1.00 0.00 C ATOM 585 CG TYR A 36 42.266 16.644 5.690 1.00 0.00 C ATOM 586 CD1 TYR A 36 41.887 17.946 5.393 1.00 0.00 C ATOM 587 CD2 TYR A 36 43.533 16.431 6.210 1.00 0.00 C ATOM 588 CE1 TYR A 36 42.746 19.003 5.609 1.00 0.00 C ATOM 589 CE2 TYR A 36 44.399 17.484 6.431 1.00 0.00 C ATOM 590 CZ TYR A 36 44.000 18.767 6.127 1.00 0.00 C ATOM 591 OH TYR A 36 44.861 19.820 6.339 1.00 0.00 O ATOM 0 H TYR A 36 39.164 16.665 3.420 1.00 0.00 H new ATOM 0 HA TYR A 36 41.312 16.173 3.420 1.00 0.00 H new ATOM 0 HB2 TYR A 36 40.499 15.548 6.158 1.00 0.00 H new ATOM 0 HB3 TYR A 36 41.848 14.554 5.646 1.00 0.00 H new ATOM 0 HD1 TYR A 36 40.904 18.134 4.987 1.00 0.00 H new ATOM 0 HD2 TYR A 36 43.848 15.425 6.446 1.00 0.00 H new ATOM 0 HE1 TYR A 36 42.437 20.011 5.373 1.00 0.00 H new ATOM 0 HE2 TYR A 36 45.382 17.303 6.839 1.00 0.00 H new ATOM 0 HH TYR A 36 45.704 19.484 6.709 1.00 0.00 H new HETATM 601 N NH2 A 37 40.747 13.003 4.157 1.00 0.00 N TER 604 NH2 A 37