USER MOD reduce.3.24.130724 H: found=0, std=0, add=259, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 267 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 9 ASN : amide:sc= 0.0775 K(o=0.16,f=-0.4) USER MOD Set 1.2: A 33 THR OG1 : rot 159:sc= 0.0801 USER MOD Set 2.1: A 15 HIS : no HD1:sc= 0.428 K(o=2.5,f=-5.4) USER MOD Set 2.2: A 25 GLN : amide:sc= 0.815 K(o=2.5,f=1.6) USER MOD Set 2.3: A 37 TYR OH : rot 25:sc= 1.24 USER MOD Set 3.1: A 2 GLN : amide:sc= -0.329 K(o=0.63,f=-1.6) USER MOD Set 3.2: A 3 HIS : no HE2:sc= 0.957 K(o=0.63,f=-4.1!) USER MOD Single : A 1 GLU N :NH3+ -138:sc= 0.0391 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 149:sc= 0.402 (180deg=-1.03!) USER MOD Single : A 13 LYS NZ :NH3+ -169:sc= 1.67 (180deg=1.43) USER MOD Single : A 14 THR OG1 : rot -54:sc= 0.656 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0.566 K(o=0.57,f=-4.1!) USER MOD Single : A 30 SER OG : rot 180:sc= 0.00801 USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 13.098 2.408 4.826 1.00 0.00 N ATOM 2 CA GLU A 1 12.239 3.600 4.750 1.00 0.00 C ATOM 3 C GLU A 1 10.762 3.209 4.817 1.00 0.00 C ATOM 4 O GLU A 1 10.461 2.019 4.895 1.00 0.00 O ATOM 5 CB GLU A 1 12.616 4.309 3.447 1.00 0.00 C ATOM 6 CG GLU A 1 12.673 5.835 3.524 1.00 0.00 C ATOM 7 CD GLU A 1 11.301 6.500 3.650 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.934 6.918 4.770 1.00 0.00 O ATOM 9 OE2 GLU A 1 10.575 6.613 2.638 1.00 0.00 O ATOM 0 H1 GLU A 1 13.907 2.603 5.449 1.00 0.00 H new ATOM 0 H2 GLU A 1 12.551 1.610 5.208 1.00 0.00 H new ATOM 0 H3 GLU A 1 13.443 2.168 3.875 1.00 0.00 H new ATOM 0 HA GLU A 1 12.390 4.273 5.594 1.00 0.00 H new ATOM 0 HB2 GLU A 1 13.589 3.942 3.122 1.00 0.00 H new ATOM 0 HB3 GLU A 1 11.896 4.027 2.678 1.00 0.00 H new ATOM 0 HG2 GLU A 1 13.286 6.123 4.378 1.00 0.00 H new ATOM 0 HG3 GLU A 1 13.170 6.216 2.632 1.00 0.00 H new ATOM 17 N GLN A 2 9.841 4.160 4.685 1.00 0.00 N ATOM 18 CA GLN A 2 8.392 3.919 4.737 1.00 0.00 C ATOM 19 C GLN A 2 7.450 4.959 4.127 1.00 0.00 C ATOM 20 O GLN A 2 6.239 4.862 4.318 1.00 0.00 O ATOM 21 CB GLN A 2 8.008 3.677 6.199 1.00 0.00 C ATOM 22 CG GLN A 2 7.790 4.893 7.101 1.00 0.00 C ATOM 23 CD GLN A 2 8.869 5.970 6.976 1.00 0.00 C ATOM 24 OE1 GLN A 2 8.692 7.002 6.330 1.00 0.00 O ATOM 25 NE2 GLN A 2 9.989 5.770 7.665 1.00 0.00 N ATOM 0 H GLN A 2 10.080 5.140 4.536 1.00 0.00 H new ATOM 0 HA GLN A 2 8.242 3.059 4.084 1.00 0.00 H new ATOM 0 HB2 GLN A 2 7.092 3.087 6.209 1.00 0.00 H new ATOM 0 HB3 GLN A 2 8.787 3.063 6.651 1.00 0.00 H new ATOM 0 HG2 GLN A 2 6.822 5.336 6.867 1.00 0.00 H new ATOM 0 HG3 GLN A 2 7.745 4.559 8.137 1.00 0.00 H new ATOM 0 HE21 GLN A 2 10.115 4.907 8.194 1.00 0.00 H new ATOM 0 HE22 GLN A 2 10.722 6.480 7.665 1.00 0.00 H new ATOM 34 N HIS A 3 7.924 5.753 3.171 1.00 0.00 N ATOM 35 CA HIS A 3 7.101 6.786 2.527 1.00 0.00 C ATOM 36 C HIS A 3 7.418 7.113 1.067 1.00 0.00 C ATOM 37 O HIS A 3 6.611 7.756 0.398 1.00 0.00 O ATOM 38 CB HIS A 3 7.068 8.071 3.358 1.00 0.00 C ATOM 39 CG HIS A 3 8.255 9.026 3.213 1.00 0.00 C ATOM 40 ND1 HIS A 3 9.385 9.002 3.912 1.00 0.00 N ATOM 41 CD2 HIS A 3 8.259 10.146 2.495 1.00 0.00 C ATOM 42 CE1 HIS A 3 10.067 10.117 3.665 1.00 0.00 C ATOM 43 NE2 HIS A 3 9.374 10.817 2.772 1.00 0.00 N ATOM 0 H HIS A 3 8.880 5.704 2.819 1.00 0.00 H new ATOM 0 HA HIS A 3 6.115 6.323 2.492 1.00 0.00 H new ATOM 0 HB2 HIS A 3 6.161 8.617 3.100 1.00 0.00 H new ATOM 0 HB3 HIS A 3 6.984 7.792 4.408 1.00 0.00 H new ATOM 0 HD1 HIS A 3 9.681 8.251 4.536 1.00 0.00 H new ATOM 0 HD2 HIS A 3 7.489 10.457 1.805 1.00 0.00 H new ATOM 0 HE1 HIS A 3 11.010 10.401 4.108 1.00 0.00 H new ATOM 52 N ALA A 4 8.622 6.801 0.594 1.00 0.00 N ATOM 53 CA ALA A 4 9.075 7.041 -0.784 1.00 0.00 C ATOM 54 C ALA A 4 8.451 6.095 -1.811 1.00 0.00 C ATOM 55 O ALA A 4 8.962 5.910 -2.915 1.00 0.00 O ATOM 56 CB ALA A 4 10.600 6.917 -0.767 1.00 0.00 C ATOM 0 H ALA A 4 9.336 6.360 1.174 1.00 0.00 H new ATOM 0 HA ALA A 4 8.753 8.032 -1.102 1.00 0.00 H new ATOM 0 HB1 ALA A 4 10.990 7.087 -1.771 1.00 0.00 H new ATOM 0 HB2 ALA A 4 11.018 7.658 -0.085 1.00 0.00 H new ATOM 0 HB3 ALA A 4 10.880 5.918 -0.433 1.00 0.00 H new ATOM 62 N ASP A 5 7.390 5.405 -1.400 1.00 0.00 N ATOM 63 CA ASP A 5 6.646 4.440 -2.221 1.00 0.00 C ATOM 64 C ASP A 5 5.525 5.073 -3.049 1.00 0.00 C ATOM 65 O ASP A 5 4.760 5.870 -2.508 1.00 0.00 O ATOM 66 CB ASP A 5 6.170 3.284 -1.339 1.00 0.00 C ATOM 67 CG ASP A 5 5.723 2.067 -2.153 1.00 0.00 C ATOM 68 OD1 ASP A 5 4.586 2.151 -2.666 1.00 0.00 O ATOM 69 OD2 ASP A 5 6.464 1.062 -2.207 1.00 0.00 O ATOM 0 H ASP A 5 7.009 5.501 -0.459 1.00 0.00 H new ATOM 0 HA ASP A 5 7.326 4.041 -2.974 1.00 0.00 H new ATOM 0 HB2 ASP A 5 6.975 2.990 -0.666 1.00 0.00 H new ATOM 0 HB3 ASP A 5 5.342 3.624 -0.717 1.00 0.00 H new ATOM 75 N PRO A 6 5.464 4.766 -4.342 1.00 0.00 N ATOM 76 CA PRO A 6 4.435 5.307 -5.242 1.00 0.00 C ATOM 77 C PRO A 6 3.216 4.419 -5.504 1.00 0.00 C ATOM 78 O PRO A 6 2.316 4.809 -6.244 1.00 0.00 O ATOM 79 CB PRO A 6 5.215 5.561 -6.534 1.00 0.00 C ATOM 80 CG PRO A 6 6.198 4.390 -6.577 1.00 0.00 C ATOM 81 CD PRO A 6 6.583 4.200 -5.109 1.00 0.00 C ATOM 0 HA PRO A 6 3.972 6.184 -4.790 1.00 0.00 H new ATOM 0 HB2 PRO A 6 4.560 5.571 -7.406 1.00 0.00 H new ATOM 0 HB3 PRO A 6 5.731 6.521 -6.512 1.00 0.00 H new ATOM 0 HG2 PRO A 6 5.737 3.493 -6.991 1.00 0.00 H new ATOM 0 HG3 PRO A 6 7.067 4.617 -7.195 1.00 0.00 H new ATOM 0 HD2 PRO A 6 6.729 3.146 -4.873 1.00 0.00 H new ATOM 0 HD3 PRO A 6 7.518 4.711 -4.877 1.00 0.00 H new ATOM 89 N ILE A 7 3.255 3.187 -5.004 1.00 0.00 N ATOM 90 CA ILE A 7 2.219 2.151 -5.126 1.00 0.00 C ATOM 91 C ILE A 7 1.247 2.033 -3.952 1.00 0.00 C ATOM 92 O ILE A 7 0.166 1.471 -4.122 1.00 0.00 O ATOM 93 CB ILE A 7 2.989 0.874 -5.468 1.00 0.00 C ATOM 94 CG1 ILE A 7 2.367 0.070 -6.612 1.00 0.00 C ATOM 95 CG2 ILE A 7 3.153 -0.087 -4.288 1.00 0.00 C ATOM 96 CD1 ILE A 7 2.215 0.844 -7.923 1.00 0.00 C ATOM 0 H ILE A 7 4.059 2.859 -4.468 1.00 0.00 H new ATOM 0 HA ILE A 7 1.505 2.409 -5.908 1.00 0.00 H new ATOM 0 HB ILE A 7 3.963 1.261 -5.768 1.00 0.00 H new ATOM 0 HG12 ILE A 7 2.981 -0.812 -6.795 1.00 0.00 H new ATOM 0 HG13 ILE A 7 1.385 -0.284 -6.298 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.709 -0.967 -4.610 1.00 0.00 H new ATOM 0 HG22 ILE A 7 3.697 0.412 -3.486 1.00 0.00 H new ATOM 0 HG23 ILE A 7 2.170 -0.390 -3.927 1.00 0.00 H new ATOM 0 HD11 ILE A 7 1.766 0.198 -8.677 1.00 0.00 H new ATOM 0 HD12 ILE A 7 1.575 1.711 -7.761 1.00 0.00 H new ATOM 0 HD13 ILE A 7 3.195 1.175 -8.266 1.00 0.00 H new ATOM 108 N CYS A 8 1.636 2.516 -2.774 1.00 0.00 N ATOM 109 CA CYS A 8 0.807 2.457 -1.562 1.00 0.00 C ATOM 110 C CYS A 8 -0.611 2.960 -1.840 1.00 0.00 C ATOM 111 O CYS A 8 -0.880 4.086 -2.256 1.00 0.00 O ATOM 112 CB CYS A 8 1.459 3.240 -0.420 1.00 0.00 C ATOM 113 SG CYS A 8 3.090 2.589 0.096 1.00 0.00 S ATOM 0 H CYS A 8 2.541 2.963 -2.628 1.00 0.00 H new ATOM 0 HA CYS A 8 0.732 1.414 -1.254 1.00 0.00 H new ATOM 0 HB2 CYS A 8 1.575 4.280 -0.726 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.789 3.234 0.440 1.00 0.00 H new ATOM 119 N ASN A 9 -1.477 1.980 -1.599 1.00 0.00 N ATOM 120 CA ASN A 9 -2.939 1.970 -1.740 1.00 0.00 C ATOM 121 C ASN A 9 -3.492 1.678 -3.136 1.00 0.00 C ATOM 122 O ASN A 9 -4.700 1.768 -3.350 1.00 0.00 O ATOM 123 CB ASN A 9 -3.633 3.199 -1.147 1.00 0.00 C ATOM 124 CG ASN A 9 -3.824 2.986 0.356 1.00 0.00 C ATOM 125 OD1 ASN A 9 -4.642 2.178 0.792 1.00 0.00 O ATOM 126 ND2 ASN A 9 -2.928 3.548 1.163 1.00 0.00 N ATOM 0 H ASN A 9 -1.142 1.076 -1.265 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.193 1.099 -1.136 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.036 4.093 -1.328 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.597 3.357 -1.630 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -2.915 3.310 2.155 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -2.254 4.217 0.790 1.00 0.00 H new ATOM 133 N LYS A 10 -2.641 1.185 -4.032 1.00 0.00 N ATOM 134 CA LYS A 10 -3.046 0.836 -5.402 1.00 0.00 C ATOM 135 C LYS A 10 -4.026 -0.326 -5.227 1.00 0.00 C ATOM 136 O LYS A 10 -3.663 -1.325 -4.609 1.00 0.00 O ATOM 137 CB LYS A 10 -1.804 0.549 -6.247 1.00 0.00 C ATOM 138 CG LYS A 10 -1.769 -0.685 -7.151 1.00 0.00 C ATOM 139 CD LYS A 10 -2.431 -0.490 -8.517 1.00 0.00 C ATOM 140 CE LYS A 10 -2.114 -1.645 -9.468 1.00 0.00 C ATOM 141 NZ LYS A 10 -2.686 -2.930 -9.041 1.00 0.00 N ATOM 0 H LYS A 10 -1.655 1.015 -3.836 1.00 0.00 H new ATOM 0 HA LYS A 10 -3.547 1.631 -5.955 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.632 1.420 -6.879 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.956 0.477 -5.566 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.730 -0.979 -7.303 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -2.262 -1.510 -6.637 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -3.511 -0.409 -8.390 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -2.090 0.447 -8.956 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.490 -1.401 -10.461 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.032 -1.748 -9.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -2.909 -3.506 -9.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.999 -3.435 -8.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.556 -2.759 -8.497 1.00 0.00 H new ATOM 155 N PRO A 11 -5.199 -0.231 -5.847 1.00 0.00 N ATOM 156 CA PRO A 11 -6.206 -1.296 -5.730 1.00 0.00 C ATOM 157 C PRO A 11 -5.747 -2.447 -6.628 1.00 0.00 C ATOM 158 O PRO A 11 -5.254 -2.266 -7.741 1.00 0.00 O ATOM 159 CB PRO A 11 -7.501 -0.666 -6.245 1.00 0.00 C ATOM 160 CG PRO A 11 -7.328 0.812 -5.893 1.00 0.00 C ATOM 161 CD PRO A 11 -5.838 1.061 -6.138 1.00 0.00 C ATOM 0 HA PRO A 11 -6.345 -1.683 -4.720 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -7.623 -0.814 -7.318 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -8.379 -1.096 -5.762 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -7.951 1.450 -6.520 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.605 1.014 -4.858 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.651 1.374 -7.165 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -5.455 1.849 -5.490 1.00 0.00 H new ATOM 169 N CYS A 12 -5.527 -3.521 -5.874 1.00 0.00 N ATOM 170 CA CYS A 12 -5.043 -4.833 -6.331 1.00 0.00 C ATOM 171 C CYS A 12 -5.506 -6.044 -5.518 1.00 0.00 C ATOM 172 O CYS A 12 -6.282 -5.947 -4.569 1.00 0.00 O ATOM 173 CB CYS A 12 -3.538 -4.685 -6.097 1.00 0.00 C ATOM 174 SG CYS A 12 -3.019 -4.233 -4.401 1.00 0.00 S ATOM 0 H CYS A 12 -5.690 -3.504 -4.867 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.400 -5.033 -7.341 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -3.057 -5.626 -6.362 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.158 -3.928 -6.784 1.00 0.00 H new ATOM 180 N LYS A 13 -4.961 -7.198 -5.892 1.00 0.00 N ATOM 181 CA LYS A 13 -5.236 -8.486 -5.237 1.00 0.00 C ATOM 182 C LYS A 13 -4.049 -9.335 -4.776 1.00 0.00 C ATOM 183 O LYS A 13 -4.036 -9.796 -3.636 1.00 0.00 O ATOM 184 CB LYS A 13 -6.387 -9.317 -5.806 1.00 0.00 C ATOM 185 CG LYS A 13 -7.628 -9.213 -4.917 1.00 0.00 C ATOM 186 CD LYS A 13 -7.430 -9.660 -3.467 1.00 0.00 C ATOM 187 CE LYS A 13 -6.859 -8.553 -2.578 1.00 0.00 C ATOM 188 NZ LYS A 13 -5.922 -9.064 -1.568 1.00 0.00 N ATOM 0 H LYS A 13 -4.305 -7.272 -6.670 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.617 -8.082 -4.299 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.626 -8.973 -6.812 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.081 -10.360 -5.890 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.970 -8.178 -4.918 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -8.424 -9.812 -5.360 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.386 -9.990 -3.060 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.760 -10.519 -3.445 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.350 -7.818 -3.202 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.678 -8.035 -2.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -5.710 -8.313 -0.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.350 -9.874 -1.076 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -5.042 -9.367 -2.032 1.00 0.00 H new ATOM 202 N THR A 14 -3.054 -9.472 -5.647 1.00 0.00 N ATOM 203 CA THR A 14 -1.810 -10.228 -5.443 1.00 0.00 C ATOM 204 C THR A 14 -0.705 -9.292 -4.949 1.00 0.00 C ATOM 205 O THR A 14 -0.802 -8.082 -5.146 1.00 0.00 O ATOM 206 CB THR A 14 -1.280 -10.861 -6.730 1.00 0.00 C ATOM 207 OG1 THR A 14 -0.790 -9.880 -7.649 1.00 0.00 O ATOM 208 CG2 THR A 14 -2.277 -11.825 -7.377 1.00 0.00 C ATOM 0 H THR A 14 -3.090 -9.036 -6.568 1.00 0.00 H new ATOM 0 HA THR A 14 -2.054 -11.008 -4.722 1.00 0.00 H new ATOM 0 HB THR A 14 -0.426 -11.473 -6.439 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.489 -9.215 -7.820 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.843 -12.241 -8.286 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.506 -12.632 -6.681 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.193 -11.289 -7.625 1.00 0.00 H new ATOM 216 N HIS A 15 0.491 -9.833 -4.731 1.00 0.00 N ATOM 217 CA HIS A 15 1.597 -8.983 -4.272 1.00 0.00 C ATOM 218 C HIS A 15 2.318 -8.468 -5.520 1.00 0.00 C ATOM 219 O HIS A 15 2.941 -7.408 -5.497 1.00 0.00 O ATOM 220 CB HIS A 15 2.493 -9.749 -3.297 1.00 0.00 C ATOM 221 CG HIS A 15 3.552 -10.659 -3.921 1.00 0.00 C ATOM 222 ND1 HIS A 15 4.780 -10.267 -4.247 1.00 0.00 N ATOM 223 CD2 HIS A 15 3.282 -11.746 -4.638 1.00 0.00 C ATOM 224 CE1 HIS A 15 5.225 -11.047 -5.229 1.00 0.00 C ATOM 225 NE2 HIS A 15 4.268 -11.928 -5.510 1.00 0.00 N ATOM 0 H HIS A 15 0.720 -10.819 -4.858 1.00 0.00 H new ATOM 0 HA HIS A 15 1.245 -8.122 -3.704 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.998 -9.026 -2.656 1.00 0.00 H new ATOM 0 HB3 HIS A 15 1.857 -10.356 -2.653 1.00 0.00 H new ATOM 0 HD2 HIS A 15 2.410 -12.374 -4.530 1.00 0.00 H new ATOM 0 HE1 HIS A 15 6.189 -10.978 -5.711 1.00 0.00 H new ATOM 0 HE2 HIS A 15 4.288 -12.619 -6.260 1.00 0.00 H new ATOM 234 N ASP A 16 2.218 -9.220 -6.613 1.00 0.00 N ATOM 235 CA ASP A 16 2.729 -9.007 -7.974 1.00 0.00 C ATOM 236 C ASP A 16 2.118 -7.742 -8.582 1.00 0.00 C ATOM 237 O ASP A 16 2.776 -6.997 -9.307 1.00 0.00 O ATOM 238 CB ASP A 16 2.366 -10.234 -8.814 1.00 0.00 C ATOM 239 CG ASP A 16 2.672 -11.554 -8.103 1.00 0.00 C ATOM 240 OD1 ASP A 16 3.831 -12.014 -8.190 1.00 0.00 O ATOM 241 OD2 ASP A 16 1.867 -11.948 -7.231 1.00 0.00 O ATOM 0 H ASP A 16 1.714 -10.105 -6.564 1.00 0.00 H new ATOM 0 HA ASP A 16 3.811 -8.875 -7.952 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.305 -10.198 -9.061 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.914 -10.199 -9.755 1.00 0.00 H new ATOM 247 N ASP A 17 0.918 -7.419 -8.111 1.00 0.00 N ATOM 248 CA ASP A 17 0.087 -6.273 -8.507 1.00 0.00 C ATOM 249 C ASP A 17 0.708 -4.934 -8.104 1.00 0.00 C ATOM 250 O ASP A 17 0.200 -3.870 -8.451 1.00 0.00 O ATOM 251 CB ASP A 17 -1.181 -6.418 -7.664 1.00 0.00 C ATOM 252 CG ASP A 17 -2.458 -6.838 -8.393 1.00 0.00 C ATOM 253 OD1 ASP A 17 -3.051 -5.946 -9.038 1.00 0.00 O ATOM 254 OD2 ASP A 17 -2.962 -7.923 -8.031 1.00 0.00 O ATOM 0 H ASP A 17 0.464 -7.985 -7.394 1.00 0.00 H new ATOM 0 HA ASP A 17 -0.055 -6.274 -9.588 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.984 -7.148 -6.879 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.371 -5.464 -7.172 1.00 0.00 H new ATOM 260 N CYS A 18 1.639 -5.031 -7.157 1.00 0.00 N ATOM 261 CA CYS A 18 2.408 -3.914 -6.590 1.00 0.00 C ATOM 262 C CYS A 18 3.816 -3.831 -7.185 1.00 0.00 C ATOM 263 O CYS A 18 4.416 -2.760 -7.133 1.00 0.00 O ATOM 264 CB CYS A 18 2.475 -4.114 -5.074 1.00 0.00 C ATOM 265 SG CYS A 18 0.841 -4.314 -4.277 1.00 0.00 S ATOM 0 H CYS A 18 1.893 -5.928 -6.743 1.00 0.00 H new ATOM 0 HA CYS A 18 1.913 -2.974 -6.833 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.082 -4.994 -4.860 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.984 -3.260 -4.627 1.00 0.00 H new ATOM 271 N SER A 19 4.193 -4.825 -7.985 1.00 0.00 N ATOM 272 CA SER A 19 5.456 -5.052 -8.702 1.00 0.00 C ATOM 273 C SER A 19 6.672 -4.123 -8.647 1.00 0.00 C ATOM 274 O SER A 19 7.737 -4.560 -8.216 1.00 0.00 O ATOM 275 CB SER A 19 5.149 -5.330 -10.175 1.00 0.00 C ATOM 276 OG SER A 19 4.510 -4.205 -10.784 1.00 0.00 O ATOM 0 H SER A 19 3.542 -5.588 -8.172 1.00 0.00 H new ATOM 0 HA SER A 19 5.830 -5.868 -8.084 1.00 0.00 H new ATOM 0 HB2 SER A 19 6.073 -5.560 -10.706 1.00 0.00 H new ATOM 0 HB3 SER A 19 4.507 -6.207 -10.258 1.00 0.00 H new ATOM 0 HG SER A 19 4.325 -4.404 -11.725 1.00 0.00 H new ATOM 282 N GLY A 20 6.488 -2.867 -9.043 1.00 0.00 N ATOM 283 CA GLY A 20 7.544 -1.844 -9.062 1.00 0.00 C ATOM 284 C GLY A 20 7.814 -1.227 -7.689 1.00 0.00 C ATOM 285 O GLY A 20 8.678 -0.365 -7.540 1.00 0.00 O ATOM 0 H GLY A 20 5.586 -2.519 -9.367 1.00 0.00 H new ATOM 0 HA2 GLY A 20 8.464 -2.289 -9.440 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.262 -1.054 -9.758 1.00 0.00 H new ATOM 289 N ALA A 21 6.997 -1.633 -6.722 1.00 0.00 N ATOM 290 CA ALA A 21 7.033 -1.215 -5.313 1.00 0.00 C ATOM 291 C ALA A 21 8.307 -1.737 -4.643 1.00 0.00 C ATOM 292 O ALA A 21 8.867 -2.768 -5.016 1.00 0.00 O ATOM 293 CB ALA A 21 5.887 -1.916 -4.583 1.00 0.00 C ATOM 0 H ALA A 21 6.248 -2.300 -6.905 1.00 0.00 H new ATOM 0 HA ALA A 21 6.975 -0.127 -5.269 1.00 0.00 H new ATOM 0 HB1 ALA A 21 5.891 -1.623 -3.533 1.00 0.00 H new ATOM 0 HB2 ALA A 21 4.938 -1.630 -5.036 1.00 0.00 H new ATOM 0 HB3 ALA A 21 6.014 -2.996 -4.658 1.00 0.00 H new ATOM 299 N TRP A 22 8.598 -1.082 -3.524 1.00 0.00 N ATOM 300 CA TRP A 22 9.760 -1.401 -2.680 1.00 0.00 C ATOM 301 C TRP A 22 9.361 -1.520 -1.207 1.00 0.00 C ATOM 302 O TRP A 22 9.985 -2.259 -0.446 1.00 0.00 O ATOM 303 CB TRP A 22 10.898 -0.397 -2.876 1.00 0.00 C ATOM 304 CG TRP A 22 10.526 1.035 -2.487 1.00 0.00 C ATOM 305 CD1 TRP A 22 9.900 1.922 -3.254 1.00 0.00 C ATOM 306 CD2 TRP A 22 10.541 1.544 -1.194 1.00 0.00 C ATOM 307 NE1 TRP A 22 9.485 2.940 -2.505 1.00 0.00 N ATOM 308 CE2 TRP A 22 9.817 2.729 -1.235 1.00 0.00 C ATOM 309 CE3 TRP A 22 11.084 1.090 0.003 1.00 0.00 C ATOM 310 CZ2 TRP A 22 9.574 3.432 -0.060 1.00 0.00 C ATOM 311 CZ3 TRP A 22 10.902 1.833 1.163 1.00 0.00 C ATOM 312 CH2 TRP A 22 10.144 2.997 1.131 1.00 0.00 C ATOM 0 H TRP A 22 8.035 -0.309 -3.169 1.00 0.00 H new ATOM 0 HA TRP A 22 10.135 -2.374 -2.999 1.00 0.00 H new ATOM 0 HB2 TRP A 22 11.757 -0.714 -2.284 1.00 0.00 H new ATOM 0 HB3 TRP A 22 11.208 -0.412 -3.921 1.00 0.00 H new ATOM 0 HD1 TRP A 22 9.751 1.830 -4.320 1.00 0.00 H new ATOM 0 HE1 TRP A 22 8.987 3.759 -2.853 1.00 0.00 H new ATOM 0 HE3 TRP A 22 11.643 0.166 0.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 8.946 4.311 -0.073 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.350 1.506 2.090 1.00 0.00 H new ATOM 0 HH2 TRP A 22 9.997 3.567 2.036 1.00 0.00 H new ATOM 323 N PHE A 23 8.255 -0.871 -0.855 1.00 0.00 N ATOM 324 CA PHE A 23 7.659 -0.831 0.489 1.00 0.00 C ATOM 325 C PHE A 23 6.311 -1.553 0.488 1.00 0.00 C ATOM 326 O PHE A 23 6.174 -2.628 1.067 1.00 0.00 O ATOM 327 CB PHE A 23 7.504 0.645 0.867 1.00 0.00 C ATOM 328 CG PHE A 23 7.186 0.837 2.351 1.00 0.00 C ATOM 329 CD1 PHE A 23 8.191 0.610 3.284 1.00 0.00 C ATOM 330 CD2 PHE A 23 5.864 0.962 2.759 1.00 0.00 C ATOM 331 CE1 PHE A 23 7.865 0.454 4.627 1.00 0.00 C ATOM 332 CE2 PHE A 23 5.538 0.789 4.100 1.00 0.00 C ATOM 333 CZ PHE A 23 6.537 0.524 5.029 1.00 0.00 C ATOM 0 H PHE A 23 7.717 -0.328 -1.531 1.00 0.00 H new ATOM 0 HA PHE A 23 8.290 -1.339 1.219 1.00 0.00 H new ATOM 0 HB2 PHE A 23 8.423 1.178 0.623 1.00 0.00 H new ATOM 0 HB3 PHE A 23 6.709 1.089 0.268 1.00 0.00 H new ATOM 0 HD1 PHE A 23 9.222 0.555 2.967 1.00 0.00 H new ATOM 0 HD2 PHE A 23 5.093 1.192 2.038 1.00 0.00 H new ATOM 0 HE1 PHE A 23 8.643 0.279 5.356 1.00 0.00 H new ATOM 0 HE2 PHE A 23 4.509 0.861 4.419 1.00 0.00 H new ATOM 0 HZ PHE A 23 6.280 0.372 6.067 1.00 0.00 H new ATOM 343 N CYS A 24 5.364 -1.022 -0.282 1.00 0.00 N ATOM 344 CA CYS A 24 4.001 -1.552 -0.437 1.00 0.00 C ATOM 345 C CYS A 24 3.904 -2.646 -1.503 1.00 0.00 C ATOM 346 O CYS A 24 2.838 -2.920 -2.052 1.00 0.00 O ATOM 347 CB CYS A 24 3.021 -0.402 -0.681 1.00 0.00 C ATOM 348 SG CYS A 24 2.769 0.689 0.767 1.00 0.00 S ATOM 0 H CYS A 24 5.525 -0.181 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 24 3.724 -2.045 0.495 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.383 0.198 -1.515 1.00 0.00 H new ATOM 0 HB3 CYS A 24 2.059 -0.817 -0.981 1.00 0.00 H new ATOM 354 N GLN A 25 4.896 -3.526 -1.406 1.00 0.00 N ATOM 355 CA GLN A 25 5.154 -4.706 -2.243 1.00 0.00 C ATOM 356 C GLN A 25 4.272 -5.931 -1.991 1.00 0.00 C ATOM 357 O GLN A 25 4.451 -6.988 -2.593 1.00 0.00 O ATOM 358 CB GLN A 25 6.598 -5.111 -1.938 1.00 0.00 C ATOM 359 CG GLN A 25 7.610 -4.985 -3.078 1.00 0.00 C ATOM 360 CD GLN A 25 7.411 -5.938 -4.258 1.00 0.00 C ATOM 361 OE1 GLN A 25 7.001 -7.094 -4.160 1.00 0.00 O ATOM 362 NE2 GLN A 25 7.893 -5.467 -5.406 1.00 0.00 N ATOM 0 H GLN A 25 5.604 -3.428 -0.679 1.00 0.00 H new ATOM 0 HA GLN A 25 4.943 -4.417 -3.273 1.00 0.00 H new ATOM 0 HB2 GLN A 25 6.951 -4.505 -1.103 1.00 0.00 H new ATOM 0 HB3 GLN A 25 6.595 -6.147 -1.601 1.00 0.00 H new ATOM 0 HG2 GLN A 25 7.580 -3.962 -3.453 1.00 0.00 H new ATOM 0 HG3 GLN A 25 8.608 -5.146 -2.671 1.00 0.00 H new ATOM 0 HE21 GLN A 25 8.227 -4.505 -5.462 1.00 0.00 H new ATOM 0 HE22 GLN A 25 7.928 -6.068 -6.229 1.00 0.00 H new ATOM 371 N ALA A 26 3.226 -5.736 -1.193 1.00 0.00 N ATOM 372 CA ALA A 26 2.260 -6.780 -0.824 1.00 0.00 C ATOM 373 C ALA A 26 0.842 -6.209 -0.880 1.00 0.00 C ATOM 374 O ALA A 26 0.572 -5.087 -0.452 1.00 0.00 O ATOM 375 CB ALA A 26 2.542 -7.269 0.599 1.00 0.00 C ATOM 0 H ALA A 26 3.017 -4.830 -0.773 1.00 0.00 H new ATOM 0 HA ALA A 26 2.353 -7.612 -1.522 1.00 0.00 H new ATOM 0 HB1 ALA A 26 1.823 -8.043 0.867 1.00 0.00 H new ATOM 0 HB2 ALA A 26 3.551 -7.678 0.650 1.00 0.00 H new ATOM 0 HB3 ALA A 26 2.453 -6.435 1.295 1.00 0.00 H new ATOM 381 N CYS A 27 -0.087 -7.011 -1.392 1.00 0.00 N ATOM 382 CA CYS A 27 -1.485 -6.565 -1.489 1.00 0.00 C ATOM 383 C CYS A 27 -2.320 -7.360 -0.483 1.00 0.00 C ATOM 384 O CYS A 27 -2.954 -8.364 -0.805 1.00 0.00 O ATOM 385 CB CYS A 27 -1.959 -6.661 -2.941 1.00 0.00 C ATOM 386 SG CYS A 27 -3.541 -5.769 -3.164 1.00 0.00 S ATOM 0 H CYS A 27 0.090 -7.953 -1.741 1.00 0.00 H new ATOM 0 HA CYS A 27 -1.598 -5.514 -1.222 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -1.203 -6.242 -3.604 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.083 -7.707 -3.220 1.00 0.00 H new ATOM 392 N TRP A 28 -2.692 -6.580 0.528 1.00 0.00 N ATOM 393 CA TRP A 28 -3.475 -7.028 1.690 1.00 0.00 C ATOM 394 C TRP A 28 -4.938 -7.362 1.388 1.00 0.00 C ATOM 395 O TRP A 28 -5.504 -6.969 0.369 1.00 0.00 O ATOM 396 CB TRP A 28 -3.360 -5.979 2.798 1.00 0.00 C ATOM 397 CG TRP A 28 -1.932 -5.716 3.278 1.00 0.00 C ATOM 398 CD1 TRP A 28 -0.814 -5.783 2.560 1.00 0.00 C ATOM 399 CD2 TRP A 28 -1.546 -5.540 4.602 1.00 0.00 C ATOM 400 NE1 TRP A 28 0.244 -5.771 3.366 1.00 0.00 N ATOM 401 CE2 TRP A 28 -0.158 -5.605 4.622 1.00 0.00 C ATOM 402 CE3 TRP A 28 -2.224 -5.203 5.768 1.00 0.00 C ATOM 403 CZ2 TRP A 28 0.557 -5.366 5.790 1.00 0.00 C ATOM 404 CZ3 TRP A 28 -1.514 -4.973 6.940 1.00 0.00 C ATOM 405 CH2 TRP A 28 -0.128 -5.063 6.961 1.00 0.00 C ATOM 0 H TRP A 28 -2.453 -5.589 0.569 1.00 0.00 H new ATOM 0 HA TRP A 28 -3.047 -7.977 2.013 1.00 0.00 H new ATOM 0 HB2 TRP A 28 -3.787 -5.042 2.440 1.00 0.00 H new ATOM 0 HB3 TRP A 28 -3.962 -6.300 3.648 1.00 0.00 H new ATOM 0 HD1 TRP A 28 -0.772 -5.839 1.482 1.00 0.00 H new ATOM 0 HE1 TRP A 28 1.214 -5.873 3.067 1.00 0.00 H new ATOM 0 HE3 TRP A 28 -3.301 -5.120 5.763 1.00 0.00 H new ATOM 0 HZ2 TRP A 28 1.636 -5.415 5.788 1.00 0.00 H new ATOM 0 HZ3 TRP A 28 -2.046 -4.721 7.845 1.00 0.00 H new ATOM 0 HH2 TRP A 28 0.414 -4.899 7.881 1.00 0.00 H new ATOM 416 N ASN A 29 -5.389 -8.372 2.126 1.00 0.00 N ATOM 417 CA ASN A 29 -6.749 -8.923 2.050 1.00 0.00 C ATOM 418 C ASN A 29 -7.920 -7.958 2.248 1.00 0.00 C ATOM 419 O ASN A 29 -8.452 -7.462 1.255 1.00 0.00 O ATOM 420 CB ASN A 29 -6.931 -10.228 2.829 1.00 0.00 C ATOM 421 CG ASN A 29 -6.527 -10.192 4.304 1.00 0.00 C ATOM 422 OD1 ASN A 29 -6.281 -9.147 4.903 1.00 0.00 O ATOM 423 ND2 ASN A 29 -6.433 -11.370 4.915 1.00 0.00 N ATOM 0 H ASN A 29 -4.806 -8.847 2.815 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.813 -9.159 0.988 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -7.979 -10.521 2.767 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -6.352 -11.007 2.333 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -6.153 -11.415 5.895 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -6.641 -12.228 4.404 1.00 0.00 H new ATOM 430 N SER A 30 -8.065 -7.464 3.474 1.00 0.00 N ATOM 431 CA SER A 30 -9.120 -6.527 3.889 1.00 0.00 C ATOM 432 C SER A 30 -8.993 -5.172 3.190 1.00 0.00 C ATOM 433 O SER A 30 -9.961 -4.691 2.603 1.00 0.00 O ATOM 434 CB SER A 30 -9.021 -6.317 5.401 1.00 0.00 C ATOM 435 OG SER A 30 -7.684 -5.929 5.729 1.00 0.00 O ATOM 0 H SER A 30 -7.433 -7.709 4.236 1.00 0.00 H new ATOM 0 HA SER A 30 -10.083 -6.956 3.611 1.00 0.00 H new ATOM 0 HB2 SER A 30 -9.725 -5.550 5.722 1.00 0.00 H new ATOM 0 HB3 SER A 30 -9.287 -7.234 5.927 1.00 0.00 H new ATOM 0 HG SER A 30 -7.612 -5.790 6.696 1.00 0.00 H new ATOM 441 N ALA A 31 -7.742 -4.775 2.973 1.00 0.00 N ATOM 442 CA ALA A 31 -7.431 -3.502 2.308 1.00 0.00 C ATOM 443 C ALA A 31 -7.532 -3.573 0.783 1.00 0.00 C ATOM 444 O ALA A 31 -8.262 -2.753 0.227 1.00 0.00 O ATOM 445 CB ALA A 31 -6.023 -3.063 2.713 1.00 0.00 C ATOM 0 H ALA A 31 -6.921 -5.315 3.247 1.00 0.00 H new ATOM 0 HA ALA A 31 -8.177 -2.776 2.632 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -5.782 -2.119 2.225 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -5.979 -2.934 3.794 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -5.303 -3.823 2.409 1.00 0.00 H new ATOM 451 N ARG A 32 -7.154 -4.700 0.187 1.00 0.00 N ATOM 452 CA ARG A 32 -7.165 -4.948 -1.262 1.00 0.00 C ATOM 453 C ARG A 32 -6.326 -3.911 -2.011 1.00 0.00 C ATOM 454 O ARG A 32 -6.490 -3.645 -3.201 1.00 0.00 O ATOM 455 CB ARG A 32 -8.584 -4.957 -1.835 1.00 0.00 C ATOM 456 CG ARG A 32 -9.447 -6.129 -1.362 1.00 0.00 C ATOM 457 CD ARG A 32 -10.911 -5.698 -1.246 1.00 0.00 C ATOM 458 NE ARG A 32 -11.035 -4.751 -0.130 1.00 0.00 N ATOM 459 CZ ARG A 32 -11.574 -3.524 -0.145 1.00 0.00 C ATOM 460 NH1 ARG A 32 -12.074 -2.967 -1.257 1.00 0.00 N ATOM 461 NH2 ARG A 32 -11.592 -2.816 0.991 1.00 0.00 N ATOM 0 H ARG A 32 -6.816 -5.503 0.718 1.00 0.00 H new ATOM 0 HA ARG A 32 -6.728 -5.936 -1.405 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -9.079 -4.024 -1.564 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.524 -4.981 -2.923 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -9.360 -6.960 -2.062 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.089 -6.487 -0.397 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -11.243 -5.234 -2.175 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -11.548 -6.566 -1.078 1.00 0.00 H new ATOM 0 HE ARG A 32 -10.665 -5.066 0.767 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -12.054 -3.480 -2.138 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.475 -2.030 -1.222 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -11.200 -3.212 1.845 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -11.997 -1.880 1.002 1.00 0.00 H new ATOM 475 N THR A 33 -5.336 -3.394 -1.288 1.00 0.00 N ATOM 476 CA THR A 33 -4.414 -2.372 -1.803 1.00 0.00 C ATOM 477 C THR A 33 -2.988 -2.653 -1.324 1.00 0.00 C ATOM 478 O THR A 33 -2.749 -3.593 -0.569 1.00 0.00 O ATOM 479 CB THR A 33 -4.850 -0.982 -1.336 1.00 0.00 C ATOM 480 OG1 THR A 33 -4.851 -0.957 0.093 1.00 0.00 O ATOM 481 CG2 THR A 33 -6.214 -0.559 -1.887 1.00 0.00 C ATOM 0 H THR A 33 -5.146 -3.670 -0.325 1.00 0.00 H new ATOM 0 HA THR A 33 -4.436 -2.405 -2.892 1.00 0.00 H new ATOM 0 HB THR A 33 -4.136 -0.259 -1.730 1.00 0.00 H new ATOM 0 HG1 THR A 33 -4.788 -0.030 0.404 1.00 0.00 H new ATOM 0 HG21 THR A 33 -6.463 0.436 -1.517 1.00 0.00 H new ATOM 0 HG22 THR A 33 -6.177 -0.543 -2.976 1.00 0.00 H new ATOM 0 HG23 THR A 33 -6.974 -1.268 -1.560 1.00 0.00 H new ATOM 489 N CYS A 34 -2.103 -2.107 -2.154 1.00 0.00 N ATOM 490 CA CYS A 34 -0.647 -2.185 -1.973 1.00 0.00 C ATOM 491 C CYS A 34 -0.124 -1.586 -0.666 1.00 0.00 C ATOM 492 O CYS A 34 -0.213 -0.381 -0.432 1.00 0.00 O ATOM 493 CB CYS A 34 0.092 -1.576 -3.166 1.00 0.00 C ATOM 494 SG CYS A 34 -0.113 -2.559 -4.695 1.00 0.00 S ATOM 0 H CYS A 34 -2.378 -1.588 -2.988 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.437 -3.253 -1.911 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.274 -0.564 -3.337 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.153 -1.496 -2.929 1.00 0.00 H new ATOM 500 N GLY A 35 -0.142 -2.534 0.267 1.00 0.00 N ATOM 501 CA GLY A 35 0.280 -2.446 1.673 1.00 0.00 C ATOM 502 C GLY A 35 1.747 -2.874 1.768 1.00 0.00 C ATOM 503 O GLY A 35 2.236 -3.538 0.856 1.00 0.00 O ATOM 0 H GLY A 35 -0.482 -3.470 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 35 0.158 -1.428 2.042 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -0.343 -3.088 2.296 1.00 0.00 H new ATOM 507 N PRO A 36 2.413 -2.696 2.905 1.00 0.00 N ATOM 508 CA PRO A 36 3.822 -3.094 3.036 1.00 0.00 C ATOM 509 C PRO A 36 3.970 -4.613 2.925 1.00 0.00 C ATOM 510 O PRO A 36 3.035 -5.354 3.226 1.00 0.00 O ATOM 511 CB PRO A 36 4.259 -2.518 4.384 1.00 0.00 C ATOM 512 CG PRO A 36 2.979 -2.519 5.222 1.00 0.00 C ATOM 513 CD PRO A 36 1.840 -2.350 4.214 1.00 0.00 C ATOM 0 HA PRO A 36 4.460 -2.712 2.239 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.037 -3.127 4.844 1.00 0.00 H new ATOM 0 HB3 PRO A 36 4.664 -1.512 4.275 1.00 0.00 H new ATOM 0 HG2 PRO A 36 2.875 -3.449 5.781 1.00 0.00 H new ATOM 0 HG3 PRO A 36 2.984 -1.708 5.950 1.00 0.00 H new ATOM 0 HD2 PRO A 36 1.001 -3.001 4.459 1.00 0.00 H new ATOM 0 HD3 PRO A 36 1.462 -1.328 4.218 1.00 0.00 H new ATOM 521 N TYR A 37 5.207 -5.064 2.737 1.00 0.00 N ATOM 522 CA TYR A 37 5.504 -6.496 2.596 1.00 0.00 C ATOM 523 C TYR A 37 5.366 -7.437 3.793 1.00 0.00 C ATOM 524 O TYR A 37 5.346 -8.654 3.611 1.00 0.00 O ATOM 525 CB TYR A 37 6.914 -6.656 2.023 1.00 0.00 C ATOM 526 CG TYR A 37 7.038 -7.722 0.932 1.00 0.00 C ATOM 527 CD1 TYR A 37 6.105 -8.727 0.713 1.00 0.00 C ATOM 528 CD2 TYR A 37 8.074 -7.547 0.021 1.00 0.00 C ATOM 529 CE1 TYR A 37 6.196 -9.546 -0.407 1.00 0.00 C ATOM 530 CE2 TYR A 37 8.125 -8.307 -1.142 1.00 0.00 C ATOM 531 CZ TYR A 37 7.170 -9.292 -1.365 1.00 0.00 C ATOM 532 OH TYR A 37 6.942 -9.716 -2.637 1.00 0.00 O ATOM 0 H TYR A 37 6.027 -4.460 2.678 1.00 0.00 H new ATOM 0 HA TYR A 37 4.693 -6.824 1.946 1.00 0.00 H new ATOM 0 HB2 TYR A 37 7.238 -5.698 1.616 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.597 -6.904 2.836 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.301 -8.874 1.419 1.00 0.00 H new ATOM 0 HD2 TYR A 37 8.844 -6.816 0.218 1.00 0.00 H new ATOM 0 HE1 TYR A 37 5.514 -10.374 -0.532 1.00 0.00 H new ATOM 0 HE2 TYR A 37 8.904 -8.133 -1.870 1.00 0.00 H new ATOM 0 HH TYR A 37 5.977 -9.790 -2.789 1.00 0.00 H new ATOM 542 N VAL A 38 5.093 -6.883 4.972 1.00 0.00 N ATOM 543 CA VAL A 38 4.922 -7.627 6.227 1.00 0.00 C ATOM 544 C VAL A 38 6.233 -8.315 6.613 1.00 0.00 C ATOM 545 O VAL A 38 6.984 -7.775 7.425 1.00 0.00 O ATOM 546 CB VAL A 38 3.761 -8.623 6.170 1.00 0.00 C ATOM 547 CG1 VAL A 38 3.323 -9.035 7.576 1.00 0.00 C ATOM 548 CG2 VAL A 38 2.519 -8.177 5.395 1.00 0.00 C ATOM 0 H VAL A 38 4.981 -5.876 5.089 1.00 0.00 H new ATOM 0 HA VAL A 38 4.661 -6.907 7.002 1.00 0.00 H new ATOM 0 HB VAL A 38 4.183 -9.458 5.611 1.00 0.00 H new ATOM 0 HG11 VAL A 38 2.497 -9.743 7.507 1.00 0.00 H new ATOM 0 HG12 VAL A 38 4.159 -9.503 8.095 1.00 0.00 H new ATOM 0 HG13 VAL A 38 3.000 -8.153 8.129 1.00 0.00 H new ATOM 0 HG21 VAL A 38 1.768 -8.966 5.426 1.00 0.00 H new ATOM 0 HG22 VAL A 38 2.114 -7.272 5.847 1.00 0.00 H new ATOM 0 HG23 VAL A 38 2.790 -7.975 4.359 1.00 0.00 H new ATOM 558 N GLY A 39 6.525 -9.463 6.010 1.00 0.00 N ATOM 559 CA GLY A 39 7.731 -10.275 6.231 1.00 0.00 C ATOM 560 C GLY A 39 7.987 -10.785 7.650 1.00 0.00 C ATOM 561 O GLY A 39 9.183 -10.932 7.983 1.00 0.00 O ATOM 562 OXT GLY A 39 6.996 -11.131 8.329 1.00 0.00 O ATOM 0 H GLY A 39 5.900 -9.878 5.319 1.00 0.00 H new ATOM 0 HA2 GLY A 39 7.682 -11.138 5.567 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.595 -9.685 5.924 1.00 0.00 H new TER 566 GLY A 39