USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 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 Set 1.1: A 26 HIS : no HD1:sc= -0.199 X(o=-0.2,f=-0.018) USER MOD Set 1.2: A 29 ASN : amide:sc= 0 X(o=-0.2,f=-0.067) USER MOD Single : A 1 TYR N :NH3+ 141:sc= 0.0636 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= 1.08 (180deg=0.99) USER MOD Single : A 13 SER OG : rot 154:sc= 1.39 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 85:sc= 1.28 USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 124:sc= 1.29 USER MOD Single : A 34 GLN :FLIP amide:sc= -0.115 F(o=-2.3!,f=-0.12) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 34.187 10.506 -9.599 1.00 0.00 N ATOM 2 CA TYR A 1 33.931 10.089 -8.205 1.00 0.00 C ATOM 3 C TYR A 1 33.505 8.627 -8.163 1.00 0.00 C ATOM 4 O TYR A 1 33.047 8.080 -9.169 1.00 0.00 O ATOM 5 CB TYR A 1 32.845 10.970 -7.586 1.00 0.00 C ATOM 6 CG TYR A 1 33.391 12.066 -6.697 1.00 0.00 C ATOM 7 CD1 TYR A 1 34.041 13.170 -7.239 1.00 0.00 C ATOM 8 CD2 TYR A 1 33.256 11.998 -5.315 1.00 0.00 C ATOM 9 CE1 TYR A 1 34.539 14.173 -6.428 1.00 0.00 C ATOM 10 CE2 TYR A 1 33.750 12.998 -4.500 1.00 0.00 C ATOM 11 CZ TYR A 1 34.390 14.081 -5.060 1.00 0.00 C ATOM 12 OH TYR A 1 34.878 15.078 -4.249 1.00 0.00 O ATOM 0 H1 TYR A 1 33.835 11.474 -9.742 1.00 0.00 H new ATOM 0 H2 TYR A 1 35.209 10.478 -9.788 1.00 0.00 H new ATOM 0 H3 TYR A 1 33.697 9.860 -10.250 1.00 0.00 H new ATOM 0 HA TYR A 1 34.850 10.203 -7.630 1.00 0.00 H new ATOM 0 HB2 TYR A 1 32.255 11.421 -8.384 1.00 0.00 H new ATOM 0 HB3 TYR A 1 32.168 10.344 -7.004 1.00 0.00 H new ATOM 0 HD1 TYR A 1 34.158 13.245 -8.310 1.00 0.00 H new ATOM 0 HD2 TYR A 1 32.757 11.149 -4.871 1.00 0.00 H new ATOM 0 HE1 TYR A 1 35.042 15.024 -6.863 1.00 0.00 H new ATOM 0 HE2 TYR A 1 33.635 12.931 -3.428 1.00 0.00 H new ATOM 0 HH TYR A 1 34.689 14.860 -3.312 1.00 0.00 H new ATOM 24 N PRO A 2 33.668 7.964 -7.005 1.00 0.00 N ATOM 25 CA PRO A 2 33.253 6.571 -6.834 1.00 0.00 C ATOM 26 C PRO A 2 31.742 6.442 -6.661 1.00 0.00 C ATOM 27 O PRO A 2 31.009 7.422 -6.791 1.00 0.00 O ATOM 28 CB PRO A 2 33.972 6.154 -5.554 1.00 0.00 C ATOM 29 CG PRO A 2 34.072 7.410 -4.765 1.00 0.00 C ATOM 30 CD PRO A 2 34.272 8.512 -5.772 1.00 0.00 C ATOM 0 HA PRO A 2 33.497 5.955 -7.700 1.00 0.00 H new ATOM 0 HB2 PRO A 2 33.414 5.389 -5.015 1.00 0.00 H new ATOM 0 HB3 PRO A 2 34.957 5.739 -5.768 1.00 0.00 H new ATOM 0 HG2 PRO A 2 33.169 7.576 -4.178 1.00 0.00 H new ATOM 0 HG3 PRO A 2 34.905 7.366 -4.063 1.00 0.00 H new ATOM 0 HD2 PRO A 2 33.782 9.435 -5.460 1.00 0.00 H new ATOM 0 HD3 PRO A 2 35.328 8.743 -5.910 1.00 0.00 H new ATOM 38 N ILE A 3 31.279 5.237 -6.358 1.00 0.00 N ATOM 39 CA ILE A 3 29.856 4.998 -6.182 1.00 0.00 C ATOM 40 C ILE A 3 29.611 4.093 -4.956 1.00 0.00 C ATOM 41 O ILE A 3 29.954 4.477 -3.841 1.00 0.00 O ATOM 42 CB ILE A 3 29.227 4.435 -7.493 1.00 0.00 C ATOM 43 CG1 ILE A 3 27.710 4.236 -7.351 1.00 0.00 C ATOM 44 CG2 ILE A 3 29.916 3.147 -7.943 1.00 0.00 C ATOM 45 CD1 ILE A 3 26.988 4.078 -8.673 1.00 0.00 C ATOM 0 H ILE A 3 31.867 4.413 -6.230 1.00 0.00 H new ATOM 0 HA ILE A 3 29.353 5.943 -5.980 1.00 0.00 H new ATOM 0 HB ILE A 3 29.389 5.180 -8.272 1.00 0.00 H new ATOM 0 HG12 ILE A 3 27.524 3.354 -6.739 1.00 0.00 H new ATOM 0 HG13 ILE A 3 27.289 5.088 -6.818 1.00 0.00 H new ATOM 0 HG21 ILE A 3 29.449 2.786 -8.860 1.00 0.00 H new ATOM 0 HG22 ILE A 3 30.972 3.344 -8.127 1.00 0.00 H new ATOM 0 HG23 ILE A 3 29.819 2.391 -7.164 1.00 0.00 H new ATOM 0 HD11 ILE A 3 25.922 3.942 -8.491 1.00 0.00 H new ATOM 0 HD12 ILE A 3 27.142 4.970 -9.280 1.00 0.00 H new ATOM 0 HD13 ILE A 3 27.380 3.208 -9.200 1.00 0.00 H new ATOM 57 N LYS A 4 29.047 2.904 -5.157 1.00 0.00 N ATOM 58 CA LYS A 4 28.745 1.982 -4.071 1.00 0.00 C ATOM 59 C LYS A 4 28.271 0.660 -4.659 1.00 0.00 C ATOM 60 O LYS A 4 27.742 0.637 -5.773 1.00 0.00 O ATOM 61 CB LYS A 4 27.655 2.556 -3.152 1.00 0.00 C ATOM 62 CG LYS A 4 26.417 3.042 -3.899 1.00 0.00 C ATOM 63 CD LYS A 4 25.149 2.880 -3.070 1.00 0.00 C ATOM 64 CE LYS A 4 24.770 1.417 -2.899 1.00 0.00 C ATOM 65 NZ LYS A 4 23.411 1.120 -3.429 1.00 0.00 N ATOM 0 H LYS A 4 28.787 2.555 -6.080 1.00 0.00 H new ATOM 0 HA LYS A 4 29.647 1.829 -3.479 1.00 0.00 H new ATOM 0 HB2 LYS A 4 27.358 1.792 -2.434 1.00 0.00 H new ATOM 0 HB3 LYS A 4 28.073 3.385 -2.581 1.00 0.00 H new ATOM 0 HG2 LYS A 4 26.544 4.091 -4.166 1.00 0.00 H new ATOM 0 HG3 LYS A 4 26.314 2.486 -4.831 1.00 0.00 H new ATOM 0 HD2 LYS A 4 25.295 3.335 -2.090 1.00 0.00 H new ATOM 0 HD3 LYS A 4 24.329 3.414 -3.551 1.00 0.00 H new ATOM 0 HE2 LYS A 4 25.502 0.792 -3.411 1.00 0.00 H new ATOM 0 HE3 LYS A 4 24.811 1.155 -1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 23.269 0.090 -3.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.695 1.548 -2.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 23.318 1.514 -4.387 1.00 0.00 H new ATOM 79 N PRO A 5 28.474 -0.454 -3.948 1.00 0.00 N ATOM 80 CA PRO A 5 27.931 -1.747 -4.363 1.00 0.00 C ATOM 81 C PRO A 5 26.407 -1.733 -4.287 1.00 0.00 C ATOM 82 O PRO A 5 25.852 -1.426 -3.234 1.00 0.00 O ATOM 83 CB PRO A 5 28.512 -2.739 -3.348 1.00 0.00 C ATOM 84 CG PRO A 5 29.616 -2.009 -2.660 1.00 0.00 C ATOM 85 CD PRO A 5 29.245 -0.555 -2.703 1.00 0.00 C ATOM 0 HA PRO A 5 28.188 -2.002 -5.391 1.00 0.00 H new ATOM 0 HB2 PRO A 5 27.752 -3.062 -2.636 1.00 0.00 H new ATOM 0 HB3 PRO A 5 28.884 -3.635 -3.845 1.00 0.00 H new ATOM 0 HG2 PRO A 5 29.728 -2.352 -1.632 1.00 0.00 H new ATOM 0 HG3 PRO A 5 30.569 -2.183 -3.160 1.00 0.00 H new ATOM 0 HD2 PRO A 5 28.653 -0.263 -1.836 1.00 0.00 H new ATOM 0 HD3 PRO A 5 30.126 0.087 -2.719 1.00 0.00 H new ATOM 93 N GLU A 6 25.754 -2.043 -5.409 1.00 0.00 N ATOM 94 CA GLU A 6 24.295 -1.953 -5.548 1.00 0.00 C ATOM 95 C GLU A 6 23.548 -2.499 -4.330 1.00 0.00 C ATOM 96 O GLU A 6 23.136 -1.730 -3.452 1.00 0.00 O ATOM 97 CB GLU A 6 23.850 -2.702 -6.806 1.00 0.00 C ATOM 98 CG GLU A 6 22.464 -2.314 -7.285 1.00 0.00 C ATOM 99 CD GLU A 6 22.484 -1.099 -8.184 1.00 0.00 C ATOM 100 OE1 GLU A 6 22.862 -1.241 -9.368 1.00 0.00 O ATOM 101 OE2 GLU A 6 22.124 -0.004 -7.714 1.00 0.00 O ATOM 0 H GLU A 6 26.224 -2.366 -6.254 1.00 0.00 H new ATOM 0 HA GLU A 6 24.045 -0.895 -5.628 1.00 0.00 H new ATOM 0 HB2 GLU A 6 24.568 -2.513 -7.604 1.00 0.00 H new ATOM 0 HB3 GLU A 6 23.870 -3.773 -6.607 1.00 0.00 H new ATOM 0 HG2 GLU A 6 22.020 -3.152 -7.822 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.827 -2.114 -6.423 1.00 0.00 H new ATOM 108 N ALA A 7 23.379 -3.818 -4.292 1.00 0.00 N ATOM 109 CA ALA A 7 22.648 -4.487 -3.224 1.00 0.00 C ATOM 110 C ALA A 7 22.617 -5.987 -3.472 1.00 0.00 C ATOM 111 O ALA A 7 22.186 -6.432 -4.538 1.00 0.00 O ATOM 112 CB ALA A 7 21.224 -3.956 -3.118 1.00 0.00 C ATOM 0 H ALA A 7 23.746 -4.452 -5.002 1.00 0.00 H new ATOM 0 HA ALA A 7 23.163 -4.284 -2.285 1.00 0.00 H new ATOM 0 HB1 ALA A 7 20.702 -4.473 -2.313 1.00 0.00 H new ATOM 0 HB2 ALA A 7 21.249 -2.887 -2.906 1.00 0.00 H new ATOM 0 HB3 ALA A 7 20.701 -4.127 -4.059 1.00 0.00 H new ATOM 118 N PRO A 8 23.078 -6.786 -2.498 1.00 0.00 N ATOM 119 CA PRO A 8 23.091 -8.248 -2.612 1.00 0.00 C ATOM 120 C PRO A 8 21.683 -8.842 -2.554 1.00 0.00 C ATOM 121 O PRO A 8 21.456 -9.981 -2.968 1.00 0.00 O ATOM 122 CB PRO A 8 23.910 -8.709 -1.396 1.00 0.00 C ATOM 123 CG PRO A 8 24.531 -7.474 -0.828 1.00 0.00 C ATOM 124 CD PRO A 8 23.632 -6.336 -1.213 1.00 0.00 C ATOM 0 HA PRO A 8 23.508 -8.572 -3.565 1.00 0.00 H new ATOM 0 HB2 PRO A 8 23.274 -9.200 -0.660 1.00 0.00 H new ATOM 0 HB3 PRO A 8 24.673 -9.430 -1.690 1.00 0.00 H new ATOM 0 HG2 PRO A 8 24.623 -7.548 0.256 1.00 0.00 H new ATOM 0 HG3 PRO A 8 25.536 -7.327 -1.224 1.00 0.00 H new ATOM 0 HD2 PRO A 8 22.851 -6.168 -0.472 1.00 0.00 H new ATOM 0 HD3 PRO A 8 24.183 -5.401 -1.314 1.00 0.00 H new ATOM 132 N GLY A 9 20.747 -8.065 -2.026 1.00 0.00 N ATOM 133 CA GLY A 9 19.378 -8.499 -1.931 1.00 0.00 C ATOM 134 C GLY A 9 18.796 -8.111 -0.597 1.00 0.00 C ATOM 135 O GLY A 9 19.275 -7.167 0.035 1.00 0.00 O ATOM 0 H GLY A 9 20.921 -7.130 -1.658 1.00 0.00 H new ATOM 0 HA2 GLY A 9 18.792 -8.053 -2.734 1.00 0.00 H new ATOM 0 HA3 GLY A 9 19.323 -9.580 -2.059 1.00 0.00 H new ATOM 139 N GLU A 10 17.786 -8.828 -0.151 1.00 0.00 N ATOM 140 CA GLU A 10 17.226 -8.577 1.162 1.00 0.00 C ATOM 141 C GLU A 10 17.659 -9.678 2.118 1.00 0.00 C ATOM 142 O GLU A 10 17.333 -9.659 3.303 1.00 0.00 O ATOM 143 CB GLU A 10 15.696 -8.494 1.116 1.00 0.00 C ATOM 144 CG GLU A 10 15.104 -8.524 -0.286 1.00 0.00 C ATOM 145 CD GLU A 10 14.393 -7.238 -0.644 1.00 0.00 C ATOM 146 OE1 GLU A 10 13.862 -6.569 0.266 1.00 0.00 O ATOM 147 OE2 GLU A 10 14.365 -6.887 -1.843 1.00 0.00 O ATOM 0 H GLU A 10 17.339 -9.583 -0.672 1.00 0.00 H new ATOM 0 HA GLU A 10 17.599 -7.615 1.513 1.00 0.00 H new ATOM 0 HB2 GLU A 10 15.282 -9.324 1.689 1.00 0.00 H new ATOM 0 HB3 GLU A 10 15.380 -7.576 1.611 1.00 0.00 H new ATOM 0 HG2 GLU A 10 15.899 -8.709 -1.008 1.00 0.00 H new ATOM 0 HG3 GLU A 10 14.404 -9.356 -0.363 1.00 0.00 H new ATOM 154 N ASP A 11 18.402 -10.630 1.581 1.00 0.00 N ATOM 155 CA ASP A 11 18.871 -11.769 2.338 1.00 0.00 C ATOM 156 C ASP A 11 20.091 -12.356 1.650 1.00 0.00 C ATOM 157 O ASP A 11 20.015 -12.816 0.510 1.00 0.00 O ATOM 158 CB ASP A 11 17.769 -12.825 2.464 1.00 0.00 C ATOM 159 CG ASP A 11 18.307 -14.225 2.689 1.00 0.00 C ATOM 160 OD1 ASP A 11 18.912 -14.472 3.755 1.00 0.00 O ATOM 161 OD2 ASP A 11 18.113 -15.088 1.806 1.00 0.00 O ATOM 0 H ASP A 11 18.696 -10.631 0.604 1.00 0.00 H new ATOM 0 HA ASP A 11 19.141 -11.445 3.343 1.00 0.00 H new ATOM 0 HB2 ASP A 11 17.112 -12.558 3.291 1.00 0.00 H new ATOM 0 HB3 ASP A 11 17.162 -12.817 1.559 1.00 0.00 H new ATOM 166 N ALA A 12 21.218 -12.283 2.327 1.00 0.00 N ATOM 167 CA ALA A 12 22.463 -12.829 1.815 1.00 0.00 C ATOM 168 C ALA A 12 23.261 -13.457 2.942 1.00 0.00 C ATOM 169 O ALA A 12 22.888 -13.337 4.114 1.00 0.00 O ATOM 170 CB ALA A 12 23.279 -11.745 1.126 1.00 0.00 C ATOM 0 H ALA A 12 21.300 -11.846 3.245 1.00 0.00 H new ATOM 0 HA ALA A 12 22.228 -13.600 1.081 1.00 0.00 H new ATOM 0 HB1 ALA A 12 24.208 -12.173 0.749 1.00 0.00 H new ATOM 0 HB2 ALA A 12 22.707 -11.331 0.296 1.00 0.00 H new ATOM 0 HB3 ALA A 12 23.508 -10.953 1.839 1.00 0.00 H new ATOM 176 N SER A 13 24.338 -14.136 2.590 1.00 0.00 N ATOM 177 CA SER A 13 25.211 -14.758 3.569 1.00 0.00 C ATOM 178 C SER A 13 25.858 -13.700 4.469 1.00 0.00 C ATOM 179 O SER A 13 26.269 -12.640 3.991 1.00 0.00 O ATOM 180 CB SER A 13 26.268 -15.580 2.837 1.00 0.00 C ATOM 181 OG SER A 13 25.858 -15.834 1.499 1.00 0.00 O ATOM 0 H SER A 13 24.631 -14.271 1.622 1.00 0.00 H new ATOM 0 HA SER A 13 24.628 -15.417 4.212 1.00 0.00 H new ATOM 0 HB2 SER A 13 27.218 -15.046 2.838 1.00 0.00 H new ATOM 0 HB3 SER A 13 26.431 -16.523 3.359 1.00 0.00 H new ATOM 0 HG SER A 13 26.648 -15.971 0.935 1.00 0.00 H new ATOM 187 N PRO A 14 25.945 -13.980 5.782 1.00 0.00 N ATOM 188 CA PRO A 14 26.426 -13.024 6.791 1.00 0.00 C ATOM 189 C PRO A 14 27.767 -12.378 6.439 1.00 0.00 C ATOM 190 O PRO A 14 27.907 -11.159 6.508 1.00 0.00 O ATOM 191 CB PRO A 14 26.561 -13.867 8.071 1.00 0.00 C ATOM 192 CG PRO A 14 26.412 -15.285 7.642 1.00 0.00 C ATOM 193 CD PRO A 14 25.577 -15.262 6.398 1.00 0.00 C ATOM 0 HA PRO A 14 25.736 -12.185 6.882 1.00 0.00 H new ATOM 0 HB2 PRO A 14 27.528 -13.702 8.547 1.00 0.00 H new ATOM 0 HB3 PRO A 14 25.797 -13.597 8.799 1.00 0.00 H new ATOM 0 HG2 PRO A 14 27.385 -15.737 7.449 1.00 0.00 H new ATOM 0 HG3 PRO A 14 25.933 -15.879 8.421 1.00 0.00 H new ATOM 0 HD2 PRO A 14 25.802 -16.104 5.744 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.512 -15.311 6.625 1.00 0.00 H new ATOM 201 N GLU A 15 28.742 -13.185 6.041 1.00 0.00 N ATOM 202 CA GLU A 15 30.087 -12.678 5.772 1.00 0.00 C ATOM 203 C GLU A 15 30.133 -11.943 4.441 1.00 0.00 C ATOM 204 O GLU A 15 30.943 -11.039 4.246 1.00 0.00 O ATOM 205 CB GLU A 15 31.121 -13.809 5.782 1.00 0.00 C ATOM 206 CG GLU A 15 30.589 -15.131 6.307 1.00 0.00 C ATOM 207 CD GLU A 15 29.921 -15.948 5.225 1.00 0.00 C ATOM 208 OE1 GLU A 15 28.733 -15.703 4.941 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.580 -16.834 4.651 1.00 0.00 O ATOM 0 H GLU A 15 28.631 -14.189 5.897 1.00 0.00 H new ATOM 0 HA GLU A 15 30.337 -11.978 6.569 1.00 0.00 H new ATOM 0 HB2 GLU A 15 31.492 -13.956 4.768 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.971 -13.504 6.392 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.409 -15.705 6.739 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.876 -14.941 7.109 1.00 0.00 H new ATOM 216 N GLU A 16 29.246 -12.322 3.534 1.00 0.00 N ATOM 217 CA GLU A 16 29.155 -11.674 2.235 1.00 0.00 C ATOM 218 C GLU A 16 28.480 -10.318 2.395 1.00 0.00 C ATOM 219 O GLU A 16 28.899 -9.323 1.792 1.00 0.00 O ATOM 220 CB GLU A 16 28.381 -12.552 1.251 1.00 0.00 C ATOM 221 CG GLU A 16 29.089 -13.861 0.931 1.00 0.00 C ATOM 222 CD GLU A 16 28.491 -14.579 -0.257 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.619 -14.071 -1.391 1.00 0.00 O ATOM 224 OE2 GLU A 16 27.891 -15.657 -0.067 1.00 0.00 O ATOM 0 H GLU A 16 28.576 -13.078 3.675 1.00 0.00 H new ATOM 0 HA GLU A 16 30.158 -11.528 1.834 1.00 0.00 H new ATOM 0 HB2 GLU A 16 27.397 -12.771 1.665 1.00 0.00 H new ATOM 0 HB3 GLU A 16 28.222 -11.997 0.326 1.00 0.00 H new ATOM 0 HG2 GLU A 16 30.142 -13.660 0.735 1.00 0.00 H new ATOM 0 HG3 GLU A 16 29.046 -14.514 1.803 1.00 0.00 H new ATOM 231 N LEU A 17 27.448 -10.283 3.230 1.00 0.00 N ATOM 232 CA LEU A 17 26.817 -9.031 3.608 1.00 0.00 C ATOM 233 C LEU A 17 27.827 -8.158 4.333 1.00 0.00 C ATOM 234 O LEU A 17 27.935 -6.971 4.064 1.00 0.00 O ATOM 235 CB LEU A 17 25.603 -9.285 4.506 1.00 0.00 C ATOM 236 CG LEU A 17 24.365 -8.456 4.169 1.00 0.00 C ATOM 237 CD1 LEU A 17 23.134 -9.343 4.091 1.00 0.00 C ATOM 238 CD2 LEU A 17 24.165 -7.354 5.199 1.00 0.00 C ATOM 0 H LEU A 17 27.032 -11.111 3.657 1.00 0.00 H new ATOM 0 HA LEU A 17 26.473 -8.523 2.707 1.00 0.00 H new ATOM 0 HB2 LEU A 17 25.341 -10.341 4.447 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.886 -9.084 5.539 1.00 0.00 H new ATOM 0 HG LEU A 17 24.516 -7.993 3.194 1.00 0.00 H new ATOM 0 HD11 LEU A 17 22.262 -8.735 3.850 1.00 0.00 H new ATOM 0 HD12 LEU A 17 23.277 -10.096 3.316 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.979 -9.835 5.051 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.279 -6.773 4.943 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.036 -7.798 6.186 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.037 -6.700 5.206 1.00 0.00 H new ATOM 250 N ASN A 18 28.582 -8.773 5.239 1.00 0.00 N ATOM 251 CA ASN A 18 29.624 -8.074 5.989 1.00 0.00 C ATOM 252 C ASN A 18 30.697 -7.533 5.049 1.00 0.00 C ATOM 253 O ASN A 18 31.222 -6.434 5.256 1.00 0.00 O ATOM 254 CB ASN A 18 30.248 -9.013 7.035 1.00 0.00 C ATOM 255 CG ASN A 18 31.715 -8.720 7.301 1.00 0.00 C ATOM 256 OD1 ASN A 18 32.602 -9.406 6.795 1.00 0.00 O ATOM 257 ND2 ASN A 18 31.984 -7.703 8.105 1.00 0.00 N ATOM 0 H ASN A 18 28.491 -9.762 5.474 1.00 0.00 H new ATOM 0 HA ASN A 18 29.168 -7.229 6.506 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.692 -8.928 7.969 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.145 -10.044 6.696 1.00 0.00 H new ATOM 0 HD21 ASN A 18 32.952 -7.467 8.322 1.00 0.00 H new ATOM 0 HD22 ASN A 18 31.223 -7.156 8.507 1.00 0.00 H new ATOM 264 N ARG A 19 31.015 -8.299 4.013 1.00 0.00 N ATOM 265 CA ARG A 19 31.993 -7.872 3.021 1.00 0.00 C ATOM 266 C ARG A 19 31.559 -6.568 2.362 1.00 0.00 C ATOM 267 O ARG A 19 32.273 -5.564 2.420 1.00 0.00 O ATOM 268 CB ARG A 19 32.183 -8.951 1.957 1.00 0.00 C ATOM 269 CG ARG A 19 33.358 -9.874 2.230 1.00 0.00 C ATOM 270 CD ARG A 19 34.557 -9.527 1.359 1.00 0.00 C ATOM 271 NE ARG A 19 35.376 -10.700 1.061 1.00 0.00 N ATOM 272 CZ ARG A 19 36.479 -11.033 1.730 1.00 0.00 C ATOM 273 NH1 ARG A 19 36.907 -10.280 2.736 1.00 0.00 N ATOM 274 NH2 ARG A 19 37.158 -12.119 1.392 1.00 0.00 N ATOM 0 H ARG A 19 30.610 -9.219 3.838 1.00 0.00 H new ATOM 0 HA ARG A 19 32.942 -7.708 3.532 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.272 -9.546 1.888 1.00 0.00 H new ATOM 0 HB3 ARG A 19 32.325 -8.473 0.988 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.639 -9.805 3.281 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.061 -10.906 2.046 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.211 -9.081 0.427 1.00 0.00 H new ATOM 0 HD3 ARG A 19 35.167 -8.778 1.864 1.00 0.00 H new ATOM 0 HE ARG A 19 35.084 -11.303 0.291 1.00 0.00 H new ATOM 0 HH11 ARG A 19 36.391 -9.441 3.001 1.00 0.00 H new ATOM 0 HH12 ARG A 19 37.752 -10.540 3.244 1.00 0.00 H new ATOM 0 HH21 ARG A 19 36.837 -12.701 0.619 1.00 0.00 H new ATOM 0 HH22 ARG A 19 38.002 -12.373 1.905 1.00 0.00 H new ATOM 288 N TYR A 20 30.372 -6.586 1.758 1.00 0.00 N ATOM 289 CA TYR A 20 29.826 -5.407 1.092 1.00 0.00 C ATOM 290 C TYR A 20 29.567 -4.298 2.111 1.00 0.00 C ATOM 291 O TYR A 20 29.690 -3.110 1.805 1.00 0.00 O ATOM 292 CB TYR A 20 28.546 -5.798 0.322 1.00 0.00 C ATOM 293 CG TYR A 20 27.296 -5.005 0.652 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.540 -5.287 1.787 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.858 -3.991 -0.187 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.392 -4.579 2.074 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.709 -3.275 0.093 1.00 0.00 C ATOM 298 CZ TYR A 20 24.981 -3.574 1.224 1.00 0.00 C ATOM 299 OH TYR A 20 23.833 -2.866 1.504 1.00 0.00 O ATOM 0 H TYR A 20 29.769 -7.408 1.717 1.00 0.00 H new ATOM 0 HA TYR A 20 30.547 -5.020 0.372 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.744 -5.697 -0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 20 28.342 -6.852 0.510 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.858 -6.074 2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 20 27.425 -3.756 -1.076 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.818 -4.810 2.959 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.384 -2.487 -0.570 1.00 0.00 H new ATOM 0 HH TYR A 20 23.685 -2.193 0.807 1.00 0.00 H new ATOM 309 N TYR A 21 29.240 -4.714 3.327 1.00 0.00 N ATOM 310 CA TYR A 21 28.992 -3.810 4.443 1.00 0.00 C ATOM 311 C TYR A 21 30.189 -2.905 4.701 1.00 0.00 C ATOM 312 O TYR A 21 30.124 -1.694 4.495 1.00 0.00 O ATOM 313 CB TYR A 21 28.704 -4.630 5.702 1.00 0.00 C ATOM 314 CG TYR A 21 27.680 -4.030 6.628 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.326 -4.094 6.335 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.070 -3.416 7.803 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.387 -3.556 7.192 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.143 -2.879 8.667 1.00 0.00 C ATOM 319 CZ TYR A 21 25.800 -2.950 8.362 1.00 0.00 C ATOM 320 OH TYR A 21 24.871 -2.415 9.226 1.00 0.00 O ATOM 0 H TYR A 21 29.138 -5.700 3.569 1.00 0.00 H new ATOM 0 HA TYR A 21 28.136 -3.184 4.190 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.365 -5.622 5.403 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.636 -4.764 6.252 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.001 -4.572 5.423 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.120 -3.357 8.047 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.336 -3.609 6.949 1.00 0.00 H new ATOM 0 HE2 TYR A 21 27.466 -2.403 9.581 1.00 0.00 H new ATOM 0 HH TYR A 21 25.330 -2.028 10.001 1.00 0.00 H new ATOM 330 N ALA A 22 31.284 -3.508 5.135 1.00 0.00 N ATOM 331 CA ALA A 22 32.465 -2.756 5.522 1.00 0.00 C ATOM 332 C ALA A 22 33.116 -2.091 4.315 1.00 0.00 C ATOM 333 O ALA A 22 33.736 -1.032 4.439 1.00 0.00 O ATOM 334 CB ALA A 22 33.446 -3.665 6.238 1.00 0.00 C ATOM 0 H ALA A 22 31.379 -4.519 5.228 1.00 0.00 H new ATOM 0 HA ALA A 22 32.161 -1.963 6.205 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.329 -3.094 6.525 1.00 0.00 H new ATOM 0 HB2 ALA A 22 32.975 -4.078 7.130 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.740 -4.478 5.574 1.00 0.00 H new ATOM 340 N SER A 23 32.961 -2.702 3.147 1.00 0.00 N ATOM 341 CA SER A 23 33.497 -2.134 1.918 1.00 0.00 C ATOM 342 C SER A 23 32.819 -0.805 1.591 1.00 0.00 C ATOM 343 O SER A 23 33.482 0.154 1.214 1.00 0.00 O ATOM 344 CB SER A 23 33.334 -3.113 0.754 1.00 0.00 C ATOM 345 OG SER A 23 34.118 -4.277 0.964 1.00 0.00 O ATOM 0 H SER A 23 32.470 -3.588 3.026 1.00 0.00 H new ATOM 0 HA SER A 23 34.560 -1.949 2.070 1.00 0.00 H new ATOM 0 HB2 SER A 23 32.285 -3.389 0.649 1.00 0.00 H new ATOM 0 HB3 SER A 23 33.632 -2.631 -0.177 1.00 0.00 H new ATOM 0 HG SER A 23 33.619 -4.912 1.518 1.00 0.00 H new ATOM 351 N LEU A 24 31.501 -0.746 1.772 1.00 0.00 N ATOM 352 CA LEU A 24 30.729 0.442 1.460 1.00 0.00 C ATOM 353 C LEU A 24 30.817 1.426 2.618 1.00 0.00 C ATOM 354 O LEU A 24 30.674 2.633 2.437 1.00 0.00 O ATOM 355 CB LEU A 24 29.269 0.056 1.176 1.00 0.00 C ATOM 356 CG LEU A 24 28.200 0.940 1.824 1.00 0.00 C ATOM 357 CD1 LEU A 24 27.280 1.530 0.763 1.00 0.00 C ATOM 358 CD2 LEU A 24 27.400 0.141 2.842 1.00 0.00 C ATOM 0 H LEU A 24 30.946 -1.520 2.138 1.00 0.00 H new ATOM 0 HA LEU A 24 31.135 0.920 0.568 1.00 0.00 H new ATOM 0 HB2 LEU A 24 29.115 0.067 0.097 1.00 0.00 H new ATOM 0 HB3 LEU A 24 29.114 -0.970 1.510 1.00 0.00 H new ATOM 0 HG LEU A 24 28.696 1.761 2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.527 2.155 1.242 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.865 2.134 0.069 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.789 0.724 0.218 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.644 0.782 3.295 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.914 -0.698 2.345 1.00 0.00 H new ATOM 0 HD23 LEU A 24 28.069 -0.234 3.617 1.00 0.00 H new ATOM 370 N ARG A 25 31.056 0.895 3.812 1.00 0.00 N ATOM 371 CA ARG A 25 31.238 1.727 4.987 1.00 0.00 C ATOM 372 C ARG A 25 32.501 2.559 4.849 1.00 0.00 C ATOM 373 O ARG A 25 32.448 3.781 4.915 1.00 0.00 O ATOM 374 CB ARG A 25 31.296 0.877 6.256 1.00 0.00 C ATOM 375 CG ARG A 25 30.117 1.119 7.186 1.00 0.00 C ATOM 376 CD ARG A 25 28.861 0.429 6.680 1.00 0.00 C ATOM 377 NE ARG A 25 27.812 1.383 6.310 1.00 0.00 N ATOM 378 CZ ARG A 25 26.614 1.433 6.896 1.00 0.00 C ATOM 379 NH1 ARG A 25 26.368 0.686 7.966 1.00 0.00 N ATOM 380 NH2 ARG A 25 25.679 2.261 6.436 1.00 0.00 N ATOM 0 H ARG A 25 31.127 -0.107 3.988 1.00 0.00 H new ATOM 0 HA ARG A 25 30.382 2.396 5.068 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.324 -0.177 5.980 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.222 1.092 6.789 1.00 0.00 H new ATOM 0 HG2 ARG A 25 30.358 0.753 8.184 1.00 0.00 H new ATOM 0 HG3 ARG A 25 29.935 2.190 7.274 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.111 -0.186 5.816 1.00 0.00 H new ATOM 0 HD3 ARG A 25 28.483 -0.243 7.451 1.00 0.00 H new ATOM 0 HE ARG A 25 28.009 2.047 5.561 1.00 0.00 H new ATOM 0 HH11 ARG A 25 27.094 0.075 8.339 1.00 0.00 H new ATOM 0 HH12 ARG A 25 25.453 0.723 8.415 1.00 0.00 H new ATOM 0 HH21 ARG A 25 25.877 2.859 5.634 1.00 0.00 H new ATOM 0 HH22 ARG A 25 24.764 2.297 6.886 1.00 0.00 H new ATOM 394 N HIS A 26 33.632 1.899 4.622 1.00 0.00 N ATOM 395 CA HIS A 26 34.892 2.611 4.459 1.00 0.00 C ATOM 396 C HIS A 26 34.906 3.374 3.139 1.00 0.00 C ATOM 397 O HIS A 26 35.548 4.416 3.029 1.00 0.00 O ATOM 398 CB HIS A 26 36.087 1.661 4.537 1.00 0.00 C ATOM 399 CG HIS A 26 37.212 2.210 5.363 1.00 0.00 C ATOM 400 ND1 HIS A 26 38.112 1.422 6.051 1.00 0.00 N ATOM 401 CD2 HIS A 26 37.569 3.492 5.623 1.00 0.00 C ATOM 402 CE1 HIS A 26 38.969 2.195 6.696 1.00 0.00 C ATOM 403 NE2 HIS A 26 38.660 3.453 6.452 1.00 0.00 N ATOM 0 H HIS A 26 33.701 0.884 4.548 1.00 0.00 H new ATOM 0 HA HIS A 26 34.979 3.323 5.280 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.763 0.710 4.959 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.449 1.456 3.529 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.083 4.380 5.246 1.00 0.00 H new ATOM 0 HE1 HIS A 26 39.784 1.854 7.317 1.00 0.00 H new ATOM 0 HE2 HIS A 26 39.153 4.266 6.821 1.00 0.00 H new ATOM 412 N TYR A 27 34.190 2.850 2.146 1.00 0.00 N ATOM 413 CA TYR A 27 34.001 3.546 0.878 1.00 0.00 C ATOM 414 C TYR A 27 33.349 4.895 1.121 1.00 0.00 C ATOM 415 O TYR A 27 33.947 5.945 0.875 1.00 0.00 O ATOM 416 CB TYR A 27 33.110 2.721 -0.049 1.00 0.00 C ATOM 417 CG TYR A 27 33.476 2.803 -1.511 1.00 0.00 C ATOM 418 CD1 TYR A 27 34.756 2.507 -1.947 1.00 0.00 C ATOM 419 CD2 TYR A 27 32.529 3.167 -2.456 1.00 0.00 C ATOM 420 CE1 TYR A 27 35.082 2.568 -3.286 1.00 0.00 C ATOM 421 CE2 TYR A 27 32.846 3.232 -3.796 1.00 0.00 C ATOM 422 CZ TYR A 27 34.126 2.931 -4.207 1.00 0.00 C ATOM 423 OH TYR A 27 34.456 2.989 -5.544 1.00 0.00 O ATOM 0 H TYR A 27 33.730 1.941 2.197 1.00 0.00 H new ATOM 0 HA TYR A 27 34.976 3.688 0.412 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.150 1.678 0.264 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.078 3.051 0.073 1.00 0.00 H new ATOM 0 HD1 TYR A 27 35.511 2.224 -1.228 1.00 0.00 H new ATOM 0 HD2 TYR A 27 31.525 3.404 -2.137 1.00 0.00 H new ATOM 0 HE1 TYR A 27 36.085 2.332 -3.611 1.00 0.00 H new ATOM 0 HE2 TYR A 27 32.096 3.517 -4.519 1.00 0.00 H new ATOM 0 HH TYR A 27 33.670 3.260 -6.063 1.00 0.00 H new ATOM 433 N LEU A 28 32.129 4.850 1.645 1.00 0.00 N ATOM 434 CA LEU A 28 31.345 6.066 1.856 1.00 0.00 C ATOM 435 C LEU A 28 31.890 6.894 3.021 1.00 0.00 C ATOM 436 O LEU A 28 31.452 8.021 3.257 1.00 0.00 O ATOM 437 CB LEU A 28 29.869 5.722 2.091 1.00 0.00 C ATOM 438 CG LEU A 28 28.983 5.781 0.838 1.00 0.00 C ATOM 439 CD1 LEU A 28 29.108 7.137 0.160 1.00 0.00 C ATOM 440 CD2 LEU A 28 29.350 4.664 -0.131 1.00 0.00 C ATOM 0 H LEU A 28 31.661 3.990 1.931 1.00 0.00 H new ATOM 0 HA LEU A 28 31.427 6.670 0.952 1.00 0.00 H new ATOM 0 HB2 LEU A 28 29.808 4.719 2.514 1.00 0.00 H new ATOM 0 HB3 LEU A 28 29.465 6.408 2.836 1.00 0.00 H new ATOM 0 HG LEU A 28 27.946 5.643 1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 28 28.473 7.161 -0.726 1.00 0.00 H new ATOM 0 HD12 LEU A 28 28.795 7.920 0.851 1.00 0.00 H new ATOM 0 HD13 LEU A 28 30.145 7.304 -0.132 1.00 0.00 H new ATOM 0 HD21 LEU A 28 28.711 4.722 -1.012 1.00 0.00 H new ATOM 0 HD22 LEU A 28 30.393 4.770 -0.431 1.00 0.00 H new ATOM 0 HD23 LEU A 28 29.209 3.699 0.356 1.00 0.00 H new ATOM 452 N ASN A 29 32.833 6.328 3.762 1.00 0.00 N ATOM 453 CA ASN A 29 33.508 7.064 4.822 1.00 0.00 C ATOM 454 C ASN A 29 34.660 7.891 4.251 1.00 0.00 C ATOM 455 O ASN A 29 34.670 9.114 4.361 1.00 0.00 O ATOM 456 CB ASN A 29 34.028 6.098 5.899 1.00 0.00 C ATOM 457 CG ASN A 29 35.112 6.698 6.779 1.00 0.00 C ATOM 458 OD1 ASN A 29 36.305 6.537 6.513 1.00 0.00 O ATOM 459 ND2 ASN A 29 34.710 7.368 7.847 1.00 0.00 N ATOM 0 H ASN A 29 33.147 5.364 3.649 1.00 0.00 H new ATOM 0 HA ASN A 29 32.789 7.743 5.281 1.00 0.00 H new ATOM 0 HB2 ASN A 29 33.194 5.783 6.527 1.00 0.00 H new ATOM 0 HB3 ASN A 29 34.418 5.203 5.415 1.00 0.00 H new ATOM 0 HD21 ASN A 29 35.397 7.772 8.484 1.00 0.00 H new ATOM 0 HD22 ASN A 29 33.713 7.480 8.034 1.00 0.00 H new ATOM 466 N LEU A 30 35.600 7.216 3.596 1.00 0.00 N ATOM 467 CA LEU A 30 36.844 7.844 3.165 1.00 0.00 C ATOM 468 C LEU A 30 36.608 8.920 2.102 1.00 0.00 C ATOM 469 O LEU A 30 37.226 9.986 2.146 1.00 0.00 O ATOM 470 CB LEU A 30 37.817 6.772 2.653 1.00 0.00 C ATOM 471 CG LEU A 30 38.494 7.062 1.307 1.00 0.00 C ATOM 472 CD1 LEU A 30 39.962 7.402 1.509 1.00 0.00 C ATOM 473 CD2 LEU A 30 38.346 5.870 0.375 1.00 0.00 C ATOM 0 H LEU A 30 35.523 6.229 3.351 1.00 0.00 H new ATOM 0 HA LEU A 30 37.284 8.345 4.027 1.00 0.00 H new ATOM 0 HB2 LEU A 30 38.594 6.627 3.404 1.00 0.00 H new ATOM 0 HB3 LEU A 30 37.276 5.830 2.569 1.00 0.00 H new ATOM 0 HG LEU A 30 38.004 7.922 0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 30 40.425 7.604 0.543 1.00 0.00 H new ATOM 0 HD12 LEU A 30 40.047 8.284 2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 30 40.468 6.562 1.985 1.00 0.00 H new ATOM 0 HD21 LEU A 30 38.831 6.089 -0.576 1.00 0.00 H new ATOM 0 HD22 LEU A 30 38.813 4.995 0.827 1.00 0.00 H new ATOM 0 HD23 LEU A 30 37.288 5.670 0.205 1.00 0.00 H new ATOM 485 N VAL A 31 35.702 8.657 1.169 1.00 0.00 N ATOM 486 CA VAL A 31 35.487 9.566 0.045 1.00 0.00 C ATOM 487 C VAL A 31 34.758 10.839 0.469 1.00 0.00 C ATOM 488 O VAL A 31 34.906 11.885 -0.160 1.00 0.00 O ATOM 489 CB VAL A 31 34.713 8.886 -1.106 1.00 0.00 C ATOM 490 CG1 VAL A 31 35.440 7.634 -1.565 1.00 0.00 C ATOM 491 CG2 VAL A 31 33.281 8.559 -0.701 1.00 0.00 C ATOM 0 H VAL A 31 35.107 7.829 1.165 1.00 0.00 H new ATOM 0 HA VAL A 31 36.479 9.839 -0.315 1.00 0.00 H new ATOM 0 HB VAL A 31 34.666 9.589 -1.938 1.00 0.00 H new ATOM 0 HG11 VAL A 31 34.882 7.166 -2.376 1.00 0.00 H new ATOM 0 HG12 VAL A 31 36.437 7.900 -1.916 1.00 0.00 H new ATOM 0 HG13 VAL A 31 35.523 6.936 -0.732 1.00 0.00 H new ATOM 0 HG21 VAL A 31 32.767 8.082 -1.535 1.00 0.00 H new ATOM 0 HG22 VAL A 31 33.290 7.883 0.154 1.00 0.00 H new ATOM 0 HG23 VAL A 31 32.760 9.478 -0.432 1.00 0.00 H new ATOM 501 N THR A 32 33.981 10.755 1.537 1.00 0.00 N ATOM 502 CA THR A 32 33.249 11.911 2.023 1.00 0.00 C ATOM 503 C THR A 32 34.051 12.650 3.092 1.00 0.00 C ATOM 504 O THR A 32 33.846 13.841 3.333 1.00 0.00 O ATOM 505 CB THR A 32 31.877 11.495 2.578 1.00 0.00 C ATOM 506 OG1 THR A 32 31.435 10.309 1.901 1.00 0.00 O ATOM 507 CG2 THR A 32 30.856 12.607 2.387 1.00 0.00 C ATOM 0 H THR A 32 33.842 9.903 2.080 1.00 0.00 H new ATOM 0 HA THR A 32 33.091 12.586 1.182 1.00 0.00 H new ATOM 0 HB THR A 32 31.973 11.300 3.646 1.00 0.00 H new ATOM 0 HG1 THR A 32 31.249 9.607 2.559 1.00 0.00 H new ATOM 0 HG21 THR A 32 29.893 12.290 2.787 1.00 0.00 H new ATOM 0 HG22 THR A 32 31.190 13.502 2.912 1.00 0.00 H new ATOM 0 HG23 THR A 32 30.752 12.827 1.325 1.00 0.00 H new ATOM 515 N ARG A 33 34.977 11.939 3.716 1.00 0.00 N ATOM 516 CA ARG A 33 35.837 12.533 4.732 1.00 0.00 C ATOM 517 C ARG A 33 37.036 13.217 4.096 1.00 0.00 C ATOM 518 O ARG A 33 37.645 14.094 4.704 1.00 0.00 O ATOM 519 CB ARG A 33 36.326 11.461 5.710 1.00 0.00 C ATOM 520 CG ARG A 33 35.322 11.119 6.795 1.00 0.00 C ATOM 521 CD ARG A 33 35.833 11.511 8.172 1.00 0.00 C ATOM 522 NE ARG A 33 35.867 12.959 8.347 1.00 0.00 N ATOM 523 CZ ARG A 33 34.793 13.703 8.598 1.00 0.00 C ATOM 524 NH1 ARG A 33 33.599 13.131 8.730 1.00 0.00 N ATOM 525 NH2 ARG A 33 34.917 15.019 8.728 1.00 0.00 N ATOM 0 H ARG A 33 35.154 10.950 3.538 1.00 0.00 H new ATOM 0 HA ARG A 33 35.251 13.277 5.271 1.00 0.00 H new ATOM 0 HB2 ARG A 33 36.567 10.556 5.152 1.00 0.00 H new ATOM 0 HB3 ARG A 33 37.250 11.803 6.177 1.00 0.00 H new ATOM 0 HG2 ARG A 33 34.381 11.632 6.596 1.00 0.00 H new ATOM 0 HG3 ARG A 33 35.113 10.049 6.774 1.00 0.00 H new ATOM 0 HD2 ARG A 33 35.194 11.068 8.936 1.00 0.00 H new ATOM 0 HD3 ARG A 33 36.834 11.104 8.317 1.00 0.00 H new ATOM 0 HE ARG A 33 36.769 13.430 8.272 1.00 0.00 H new ATOM 0 HH11 ARG A 33 33.505 12.119 8.639 1.00 0.00 H new ATOM 0 HH12 ARG A 33 32.777 13.704 8.922 1.00 0.00 H new ATOM 0 HH21 ARG A 33 35.834 15.456 8.635 1.00 0.00 H new ATOM 0 HH22 ARG A 33 34.095 15.592 8.920 1.00 0.00 H new ATOM 539 N GLN A 34 37.357 12.814 2.865 1.00 0.00 N ATOM 540 CA GLN A 34 38.581 13.251 2.200 1.00 0.00 C ATOM 541 C GLN A 34 39.773 12.831 3.047 1.00 0.00 C ATOM 542 O GLN A 34 40.603 13.651 3.439 1.00 0.00 O ATOM 543 CB GLN A 34 38.582 14.770 1.969 1.00 0.00 C ATOM 544 CG GLN A 34 38.587 15.165 0.500 1.00 0.00 C ATOM 545 CD GLN A 34 37.204 15.148 -0.128 1.00 0.00 C ATOM 546 OE1 GLN A 34 36.188 14.881 0.677 1.00 0.00 O flip ATOM 547 NE2 GLN A 34 37.052 15.382 -1.328 1.00 0.00 N flip ATOM 0 H GLN A 34 36.781 12.182 2.308 1.00 0.00 H new ATOM 0 HA GLN A 34 38.643 12.781 1.219 1.00 0.00 H new ATOM 0 HB2 GLN A 34 37.704 15.202 2.449 1.00 0.00 H new ATOM 0 HB3 GLN A 34 39.457 15.202 2.455 1.00 0.00 H new ATOM 0 HG2 GLN A 34 39.012 16.164 0.400 1.00 0.00 H new ATOM 0 HG3 GLN A 34 39.237 14.485 -0.050 1.00 0.00 H new ATOM 0 HE21 GLN A 34 37.862 15.583 -1.915 1.00 0.00 H new ATOM 0 HE22 GLN A 34 36.117 15.374 -1.735 1.00 0.00 H new ATOM 556 N ARG A 35 39.823 11.538 3.344 1.00 0.00 N ATOM 557 CA ARG A 35 40.807 10.989 4.267 1.00 0.00 C ATOM 558 C ARG A 35 42.205 10.958 3.653 1.00 0.00 C ATOM 559 O ARG A 35 42.559 10.010 2.952 1.00 0.00 O ATOM 560 CB ARG A 35 40.384 9.582 4.699 1.00 0.00 C ATOM 561 CG ARG A 35 41.438 8.840 5.503 1.00 0.00 C ATOM 562 CD ARG A 35 40.817 8.041 6.631 1.00 0.00 C ATOM 563 NE ARG A 35 41.601 8.149 7.857 1.00 0.00 N ATOM 564 CZ ARG A 35 42.266 7.137 8.409 1.00 0.00 C ATOM 565 NH1 ARG A 35 42.239 5.934 7.848 1.00 0.00 N ATOM 566 NH2 ARG A 35 42.969 7.334 9.517 1.00 0.00 N ATOM 0 H ARG A 35 39.186 10.844 2.954 1.00 0.00 H new ATOM 0 HA ARG A 35 40.849 11.640 5.140 1.00 0.00 H new ATOM 0 HB2 ARG A 35 39.473 9.654 5.293 1.00 0.00 H new ATOM 0 HB3 ARG A 35 40.141 8.998 3.811 1.00 0.00 H new ATOM 0 HG2 ARG A 35 41.994 8.172 4.846 1.00 0.00 H new ATOM 0 HG3 ARG A 35 42.154 9.553 5.912 1.00 0.00 H new ATOM 0 HD2 ARG A 35 39.803 8.396 6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 35 40.741 6.994 6.338 1.00 0.00 H new ATOM 0 HE ARG A 35 41.642 9.057 8.320 1.00 0.00 H new ATOM 0 HH11 ARG A 35 41.707 5.783 6.991 1.00 0.00 H new ATOM 0 HH12 ARG A 35 42.750 5.161 8.274 1.00 0.00 H new ATOM 0 HH21 ARG A 35 42.999 8.260 9.944 1.00 0.00 H new ATOM 0 HH22 ARG A 35 43.479 6.560 9.942 1.00 0.00 H new ATOM 580 N TYR A 36 42.972 12.010 3.924 1.00 0.00 N ATOM 581 CA TYR A 36 44.381 12.098 3.541 1.00 0.00 C ATOM 582 C TYR A 36 44.953 13.438 3.992 1.00 0.00 C ATOM 583 O TYR A 36 44.422 14.015 4.967 1.00 0.00 O ATOM 584 CB TYR A 36 44.581 11.918 2.025 1.00 0.00 C ATOM 585 CG TYR A 36 45.168 10.570 1.657 1.00 0.00 C ATOM 586 CD1 TYR A 36 46.061 9.926 2.502 1.00 0.00 C ATOM 587 CD2 TYR A 36 44.816 9.938 0.471 1.00 0.00 C ATOM 588 CE1 TYR A 36 46.586 8.691 2.178 1.00 0.00 C ATOM 589 CE2 TYR A 36 45.340 8.703 0.137 1.00 0.00 C ATOM 590 CZ TYR A 36 46.223 8.084 0.997 1.00 0.00 C ATOM 591 OH TYR A 36 46.743 6.847 0.675 1.00 0.00 O ATOM 0 H TYR A 36 42.632 12.834 4.420 1.00 0.00 H new ATOM 0 HA TYR A 36 44.912 11.285 4.036 1.00 0.00 H new ATOM 0 HB2 TYR A 36 43.622 12.039 1.521 1.00 0.00 H new ATOM 0 HB3 TYR A 36 45.237 12.706 1.655 1.00 0.00 H new ATOM 0 HD1 TYR A 36 46.350 10.399 3.429 1.00 0.00 H new ATOM 0 HD2 TYR A 36 44.121 10.419 -0.201 1.00 0.00 H new ATOM 0 HE1 TYR A 36 47.278 8.203 2.848 1.00 0.00 H new ATOM 0 HE2 TYR A 36 45.060 8.226 -0.791 1.00 0.00 H new ATOM 0 HH TYR A 36 46.386 6.557 -0.190 1.00 0.00 H new HETATM 601 N NH2 A 37 45.983 13.939 3.327 1.00 0.00 N TER 604 NH2 A 37