USER MOD reduce.3.24.130724 H: found=0, std=0, add=389, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 389 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 4 LYS NZ :NH3+ -136:sc= -4.02! (180deg=-7.58!) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -113:sc= 0.755 (180deg=-2.07) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -155:sc= -0.0147 (180deg=-0.609) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 5 THR OG1 : rot 112:sc= -0.326 USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot 180:sc= -0.0689 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot -150:sc= -5.07! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 ASN :FLIP amide:sc= -4.19! C(o=-5.2!,f=-4.2!) USER MOD Single : A 28 SER OG : rot 12:sc= -3.18! USER MOD Single : A 30 THR OG1 : rot -54:sc= 0.132 USER MOD Single : A 48 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 57 THR OG1 : rot 16:sc= 0.619 USER MOD Single : A 60 CYS SG : rot 179:sc= 0.0845 USER MOD Single : A 62 THR OG1 : rot 56:sc= 0.628 USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 ASN : amide:sc= -0.551 K(o=-0.55,f=-1.2) USER MOD Single : A 67 ASN :FLIP amide:sc= -0.929! C(o=-3.1!,f=-0.93!) USER MOD Single : A 68 HIS : no HE2:sc= -1.21! X(o=-1.2!,f=-0.91) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 8.546 11.275 -2.727 1.00 0.00 N ATOM 2 CA MET A 1 8.902 10.924 -1.323 1.00 0.00 C ATOM 3 C MET A 1 9.415 9.493 -1.268 1.00 0.00 C ATOM 4 O MET A 1 9.503 8.812 -2.271 1.00 0.00 O ATOM 5 CB MET A 1 7.666 11.030 -0.432 1.00 0.00 C ATOM 6 CG MET A 1 7.449 12.491 -0.048 1.00 0.00 C ATOM 7 SD MET A 1 6.646 12.580 1.573 1.00 0.00 S ATOM 8 CE MET A 1 6.277 14.352 1.546 1.00 0.00 C ATOM 0 H1 MET A 1 8.607 12.306 -2.853 1.00 0.00 H new ATOM 0 H2 MET A 1 9.206 10.807 -3.380 1.00 0.00 H new ATOM 0 H3 MET A 1 7.576 10.958 -2.929 1.00 0.00 H new ATOM 0 HA MET A 1 9.672 11.612 -0.974 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.791 10.645 -0.956 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.795 10.421 0.463 1.00 0.00 H new ATOM 0 HG2 MET A 1 8.404 13.016 -0.021 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.833 12.987 -0.798 1.00 0.00 H new ATOM 0 HE1 MET A 1 5.770 14.632 2.469 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.206 14.916 1.456 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.633 14.577 0.696 1.00 0.00 H new ATOM 20 N GLN A 2 9.737 9.025 -0.096 1.00 0.00 N ATOM 21 CA GLN A 2 10.218 7.640 0.037 1.00 0.00 C ATOM 22 C GLN A 2 9.118 6.808 0.695 1.00 0.00 C ATOM 23 O GLN A 2 8.776 7.018 1.841 1.00 0.00 O ATOM 24 CB GLN A 2 11.487 7.607 0.896 1.00 0.00 C ATOM 25 CG GLN A 2 12.522 8.577 0.321 1.00 0.00 C ATOM 26 CD GLN A 2 13.144 9.393 1.457 1.00 0.00 C ATOM 27 OE1 GLN A 2 12.455 10.115 2.150 1.00 0.00 O ATOM 28 NE2 GLN A 2 14.428 9.310 1.677 1.00 0.00 N ATOM 0 H GLN A 2 9.684 9.552 0.776 1.00 0.00 H new ATOM 0 HA GLN A 2 10.456 7.231 -0.945 1.00 0.00 H new ATOM 0 HB2 GLN A 2 11.249 7.880 1.924 1.00 0.00 H new ATOM 0 HB3 GLN A 2 11.895 6.597 0.921 1.00 0.00 H new ATOM 0 HG2 GLN A 2 13.297 8.025 -0.211 1.00 0.00 H new ATOM 0 HG3 GLN A 2 12.050 9.242 -0.403 1.00 0.00 H new ATOM 0 HE21 GLN A 2 15.007 8.704 1.096 1.00 0.00 H new ATOM 0 HE22 GLN A 2 14.852 9.851 2.430 1.00 0.00 H new ATOM 37 N CYS A 3 8.545 5.872 -0.015 1.00 0.00 N ATOM 38 CA CYS A 3 7.463 5.059 0.588 1.00 0.00 C ATOM 39 C CYS A 3 7.526 3.631 0.036 1.00 0.00 C ATOM 40 O CYS A 3 7.100 3.364 -1.070 1.00 0.00 O ATOM 41 CB CYS A 3 6.116 5.700 0.262 1.00 0.00 C ATOM 42 SG CYS A 3 5.985 7.251 1.167 1.00 0.00 S ATOM 0 H CYS A 3 8.781 5.641 -0.980 1.00 0.00 H new ATOM 0 HA CYS A 3 7.585 5.019 1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 3 6.032 5.879 -0.810 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.301 5.031 0.538 1.00 0.00 H new ATOM 47 N LYS A 4 8.074 2.720 0.801 1.00 0.00 N ATOM 48 CA LYS A 4 8.199 1.300 0.346 1.00 0.00 C ATOM 49 C LYS A 4 6.993 0.897 -0.506 1.00 0.00 C ATOM 50 O LYS A 4 5.921 1.456 -0.394 1.00 0.00 O ATOM 51 CB LYS A 4 8.284 0.381 1.568 1.00 0.00 C ATOM 52 CG LYS A 4 6.966 0.438 2.343 1.00 0.00 C ATOM 53 CD LYS A 4 6.924 1.711 3.190 1.00 0.00 C ATOM 54 CE LYS A 4 5.956 2.710 2.561 1.00 0.00 C ATOM 55 NZ LYS A 4 4.616 2.562 3.195 1.00 0.00 N ATOM 0 H LYS A 4 8.445 2.902 1.734 1.00 0.00 H new ATOM 0 HA LYS A 4 9.102 1.205 -0.257 1.00 0.00 H new ATOM 0 HB2 LYS A 4 8.489 -0.642 1.253 1.00 0.00 H new ATOM 0 HB3 LYS A 4 9.109 0.688 2.210 1.00 0.00 H new ATOM 0 HG2 LYS A 4 6.124 0.422 1.651 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.870 -0.440 2.982 1.00 0.00 H new ATOM 0 HD2 LYS A 4 6.609 1.474 4.206 1.00 0.00 H new ATOM 0 HD3 LYS A 4 7.920 2.148 3.259 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.325 3.727 2.697 1.00 0.00 H new ATOM 0 HE3 LYS A 4 5.884 2.538 1.487 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 3.880 2.579 2.460 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 4.572 1.658 3.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 4.458 3.346 3.860 1.00 0.00 H new ATOM 69 N THR A 5 7.170 -0.076 -1.362 1.00 0.00 N ATOM 70 CA THR A 5 6.048 -0.529 -2.231 1.00 0.00 C ATOM 71 C THR A 5 6.324 -1.960 -2.702 1.00 0.00 C ATOM 72 O THR A 5 6.624 -2.197 -3.856 1.00 0.00 O ATOM 73 CB THR A 5 5.934 0.399 -3.446 1.00 0.00 C ATOM 74 OG1 THR A 5 7.235 0.693 -3.937 1.00 0.00 O ATOM 75 CG2 THR A 5 5.235 1.697 -3.040 1.00 0.00 C ATOM 0 H THR A 5 8.048 -0.577 -1.496 1.00 0.00 H new ATOM 0 HA THR A 5 5.114 -0.502 -1.669 1.00 0.00 H new ATOM 0 HB THR A 5 5.352 -0.093 -4.225 1.00 0.00 H new ATOM 0 HG1 THR A 5 7.355 0.275 -4.815 1.00 0.00 H new ATOM 0 HG21 THR A 5 5.156 2.354 -3.906 1.00 0.00 H new ATOM 0 HG22 THR A 5 4.237 1.471 -2.664 1.00 0.00 H new ATOM 0 HG23 THR A 5 5.813 2.193 -2.260 1.00 0.00 H new ATOM 83 N CYS A 6 6.232 -2.916 -1.817 1.00 0.00 N ATOM 84 CA CYS A 6 6.495 -4.328 -2.214 1.00 0.00 C ATOM 85 C CYS A 6 5.187 -4.983 -2.661 1.00 0.00 C ATOM 86 O CYS A 6 4.302 -4.335 -3.183 1.00 0.00 O ATOM 87 CB CYS A 6 7.066 -5.106 -1.023 1.00 0.00 C ATOM 88 SG CYS A 6 8.109 -4.021 -0.017 1.00 0.00 S ATOM 0 H CYS A 6 5.986 -2.780 -0.837 1.00 0.00 H new ATOM 0 HA CYS A 6 7.214 -4.341 -3.033 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.254 -5.507 -0.417 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.648 -5.956 -1.379 1.00 0.00 H new ATOM 93 N SER A 7 5.057 -6.267 -2.457 1.00 0.00 N ATOM 94 CA SER A 7 3.806 -6.963 -2.869 1.00 0.00 C ATOM 95 C SER A 7 3.209 -7.691 -1.662 1.00 0.00 C ATOM 96 O SER A 7 2.450 -8.628 -1.803 1.00 0.00 O ATOM 97 CB SER A 7 4.124 -7.972 -3.971 1.00 0.00 C ATOM 98 OG SER A 7 3.697 -7.450 -5.222 1.00 0.00 O ATOM 0 H SER A 7 5.763 -6.862 -2.023 1.00 0.00 H new ATOM 0 HA SER A 7 3.088 -6.233 -3.244 1.00 0.00 H new ATOM 0 HB2 SER A 7 5.194 -8.176 -3.995 1.00 0.00 H new ATOM 0 HB3 SER A 7 3.623 -8.919 -3.769 1.00 0.00 H new ATOM 0 HG SER A 7 3.901 -8.094 -5.932 1.00 0.00 H new ATOM 104 N PHE A 8 3.547 -7.264 -0.476 1.00 0.00 N ATOM 105 CA PHE A 8 2.999 -7.928 0.744 1.00 0.00 C ATOM 106 C PHE A 8 2.871 -6.890 1.860 1.00 0.00 C ATOM 107 O PHE A 8 2.868 -5.700 1.613 1.00 0.00 O ATOM 108 CB PHE A 8 3.936 -9.054 1.212 1.00 0.00 C ATOM 109 CG PHE A 8 5.010 -9.321 0.179 1.00 0.00 C ATOM 110 CD1 PHE A 8 4.786 -10.259 -0.836 1.00 0.00 C ATOM 111 CD2 PHE A 8 6.229 -8.633 0.239 1.00 0.00 C ATOM 112 CE1 PHE A 8 5.781 -10.509 -1.790 1.00 0.00 C ATOM 113 CE2 PHE A 8 7.223 -8.884 -0.715 1.00 0.00 C ATOM 114 CZ PHE A 8 6.999 -9.822 -1.730 1.00 0.00 C ATOM 0 H PHE A 8 4.179 -6.484 -0.298 1.00 0.00 H new ATOM 0 HA PHE A 8 2.024 -8.355 0.507 1.00 0.00 H new ATOM 0 HB2 PHE A 8 4.397 -8.779 2.161 1.00 0.00 H new ATOM 0 HB3 PHE A 8 3.361 -9.963 1.389 1.00 0.00 H new ATOM 0 HD1 PHE A 8 3.847 -10.790 -0.883 1.00 0.00 H new ATOM 0 HD2 PHE A 8 6.402 -7.909 1.021 1.00 0.00 H new ATOM 0 HE1 PHE A 8 5.608 -11.233 -2.573 1.00 0.00 H new ATOM 0 HE2 PHE A 8 8.163 -8.354 -0.668 1.00 0.00 H new ATOM 0 HZ PHE A 8 7.765 -10.015 -2.466 1.00 0.00 H new ATOM 124 N TYR A 9 2.782 -7.326 3.088 1.00 0.00 N ATOM 125 CA TYR A 9 2.673 -6.351 4.213 1.00 0.00 C ATOM 126 C TYR A 9 4.074 -5.925 4.624 1.00 0.00 C ATOM 127 O TYR A 9 4.560 -4.875 4.257 1.00 0.00 O ATOM 128 CB TYR A 9 1.966 -6.974 5.432 1.00 0.00 C ATOM 129 CG TYR A 9 1.466 -8.367 5.121 1.00 0.00 C ATOM 130 CD1 TYR A 9 0.365 -8.546 4.277 1.00 0.00 C ATOM 131 CD2 TYR A 9 2.101 -9.479 5.689 1.00 0.00 C ATOM 132 CE1 TYR A 9 -0.102 -9.836 3.998 1.00 0.00 C ATOM 133 CE2 TYR A 9 1.636 -10.770 5.409 1.00 0.00 C ATOM 134 CZ TYR A 9 0.534 -10.950 4.565 1.00 0.00 C ATOM 135 OH TYR A 9 0.073 -12.221 4.292 1.00 0.00 O ATOM 0 H TYR A 9 2.780 -8.309 3.360 1.00 0.00 H new ATOM 0 HA TYR A 9 2.085 -5.497 3.875 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.655 -7.012 6.275 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.129 -6.343 5.732 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -0.125 -7.688 3.840 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.949 -9.341 6.343 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -0.952 -9.973 3.346 1.00 0.00 H new ATOM 0 HE2 TYR A 9 2.128 -11.627 5.845 1.00 0.00 H new ATOM 0 HH TYR A 9 0.627 -12.878 4.763 1.00 0.00 H new ATOM 145 N THR A 10 4.720 -6.750 5.380 1.00 0.00 N ATOM 146 CA THR A 10 6.103 -6.442 5.834 1.00 0.00 C ATOM 147 C THR A 10 7.005 -6.261 4.612 1.00 0.00 C ATOM 148 O THR A 10 6.721 -6.759 3.540 1.00 0.00 O ATOM 149 CB THR A 10 6.616 -7.617 6.664 1.00 0.00 C ATOM 150 OG1 THR A 10 8.036 -7.648 6.617 1.00 0.00 O ATOM 151 CG2 THR A 10 6.050 -8.914 6.084 1.00 0.00 C ATOM 0 H THR A 10 4.348 -7.640 5.711 1.00 0.00 H new ATOM 0 HA THR A 10 6.107 -5.530 6.430 1.00 0.00 H new ATOM 0 HB THR A 10 6.298 -7.508 7.701 1.00 0.00 H new ATOM 0 HG1 THR A 10 8.365 -8.401 7.151 1.00 0.00 H new ATOM 0 HG21 THR A 10 6.409 -9.761 6.668 1.00 0.00 H new ATOM 0 HG22 THR A 10 4.961 -8.884 6.120 1.00 0.00 H new ATOM 0 HG23 THR A 10 6.376 -9.023 5.050 1.00 0.00 H new ATOM 159 N CYS A 11 8.093 -5.560 4.763 1.00 0.00 N ATOM 160 CA CYS A 11 9.009 -5.361 3.607 1.00 0.00 C ATOM 161 C CYS A 11 10.461 -5.391 4.100 1.00 0.00 C ATOM 162 O CYS A 11 10.865 -4.542 4.871 1.00 0.00 O ATOM 163 CB CYS A 11 8.725 -4.006 2.952 1.00 0.00 C ATOM 164 SG CYS A 11 7.309 -4.163 1.833 1.00 0.00 S ATOM 0 H CYS A 11 8.387 -5.118 5.634 1.00 0.00 H new ATOM 0 HA CYS A 11 8.851 -6.156 2.878 1.00 0.00 H new ATOM 0 HB2 CYS A 11 8.517 -3.257 3.716 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.602 -3.665 2.401 1.00 0.00 H new ATOM 169 N PRO A 12 11.206 -6.364 3.639 1.00 0.00 N ATOM 170 CA PRO A 12 12.620 -6.521 4.016 1.00 0.00 C ATOM 171 C PRO A 12 13.465 -5.490 3.268 1.00 0.00 C ATOM 172 O PRO A 12 14.574 -5.176 3.655 1.00 0.00 O ATOM 173 CB PRO A 12 12.959 -7.945 3.570 1.00 0.00 C ATOM 174 CG PRO A 12 11.925 -8.317 2.482 1.00 0.00 C ATOM 175 CD PRO A 12 10.716 -7.391 2.698 1.00 0.00 C ATOM 0 HA PRO A 12 12.811 -6.368 5.078 1.00 0.00 H new ATOM 0 HB2 PRO A 12 13.974 -7.998 3.176 1.00 0.00 H new ATOM 0 HB3 PRO A 12 12.907 -8.638 4.410 1.00 0.00 H new ATOM 0 HG2 PRO A 12 12.344 -8.182 1.485 1.00 0.00 H new ATOM 0 HG3 PRO A 12 11.633 -9.364 2.566 1.00 0.00 H new ATOM 0 HD2 PRO A 12 10.384 -6.945 1.760 1.00 0.00 H new ATOM 0 HD3 PRO A 12 9.867 -7.936 3.110 1.00 0.00 H new ATOM 183 N ASN A 13 12.936 -4.958 2.203 1.00 0.00 N ATOM 184 CA ASN A 13 13.690 -3.938 1.422 1.00 0.00 C ATOM 185 C ASN A 13 12.965 -2.595 1.521 1.00 0.00 C ATOM 186 O ASN A 13 11.945 -2.478 2.171 1.00 0.00 O ATOM 187 CB ASN A 13 13.766 -4.370 -0.044 1.00 0.00 C ATOM 188 CG ASN A 13 14.474 -5.722 -0.143 1.00 0.00 C ATOM 189 OD1 ASN A 13 13.836 -6.744 -0.306 1.00 0.00 O ATOM 190 ND2 ASN A 13 15.774 -5.772 -0.050 1.00 0.00 N ATOM 0 H ASN A 13 12.011 -5.186 1.838 1.00 0.00 H new ATOM 0 HA ASN A 13 14.699 -3.842 1.822 1.00 0.00 H new ATOM 0 HB2 ASN A 13 12.763 -4.441 -0.465 1.00 0.00 H new ATOM 0 HB3 ASN A 13 14.304 -3.622 -0.627 1.00 0.00 H new ATOM 0 HD21 ASN A 13 16.256 -6.669 -0.114 1.00 0.00 H new ATOM 0 HD22 ASN A 13 16.309 -4.914 0.087 1.00 0.00 H new ATOM 197 N SER A 14 13.482 -1.581 0.885 1.00 0.00 N ATOM 198 CA SER A 14 12.816 -0.250 0.946 1.00 0.00 C ATOM 199 C SER A 14 12.634 0.293 -0.471 1.00 0.00 C ATOM 200 O SER A 14 13.392 -0.022 -1.368 1.00 0.00 O ATOM 201 CB SER A 14 13.682 0.719 1.753 1.00 0.00 C ATOM 202 OG SER A 14 14.686 -0.012 2.443 1.00 0.00 O ATOM 0 H SER A 14 14.335 -1.616 0.327 1.00 0.00 H new ATOM 0 HA SER A 14 11.843 -0.354 1.426 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.141 1.453 1.090 1.00 0.00 H new ATOM 0 HB3 SER A 14 13.066 1.271 2.462 1.00 0.00 H new ATOM 0 HG SER A 14 15.244 0.606 2.960 1.00 0.00 H new ATOM 208 N GLU A 15 11.636 1.107 -0.683 1.00 0.00 N ATOM 209 CA GLU A 15 11.413 1.667 -2.045 1.00 0.00 C ATOM 210 C GLU A 15 10.890 3.100 -1.934 1.00 0.00 C ATOM 211 O GLU A 15 9.733 3.336 -1.633 1.00 0.00 O ATOM 212 CB GLU A 15 10.393 0.808 -2.791 1.00 0.00 C ATOM 213 CG GLU A 15 10.871 0.588 -4.227 1.00 0.00 C ATOM 214 CD GLU A 15 9.794 1.066 -5.202 1.00 0.00 C ATOM 215 OE1 GLU A 15 9.570 2.265 -5.265 1.00 0.00 O ATOM 216 OE2 GLU A 15 9.214 0.228 -5.872 1.00 0.00 O ATOM 0 H GLU A 15 10.967 1.407 0.026 1.00 0.00 H new ATOM 0 HA GLU A 15 12.356 1.668 -2.592 1.00 0.00 H new ATOM 0 HB2 GLU A 15 10.269 -0.150 -2.286 1.00 0.00 H new ATOM 0 HB3 GLU A 15 9.419 1.297 -2.791 1.00 0.00 H new ATOM 0 HG2 GLU A 15 11.800 1.131 -4.400 1.00 0.00 H new ATOM 0 HG3 GLU A 15 11.084 -0.468 -4.393 1.00 0.00 H new ATOM 223 N THR A 16 11.728 4.065 -2.171 1.00 0.00 N ATOM 224 CA THR A 16 11.261 5.468 -2.072 1.00 0.00 C ATOM 225 C THR A 16 10.582 5.888 -3.379 1.00 0.00 C ATOM 226 O THR A 16 11.070 5.619 -4.458 1.00 0.00 O ATOM 227 CB THR A 16 12.443 6.401 -1.787 1.00 0.00 C ATOM 228 OG1 THR A 16 12.068 7.742 -2.071 1.00 0.00 O ATOM 229 CG2 THR A 16 13.624 6.017 -2.667 1.00 0.00 C ATOM 0 H THR A 16 12.708 3.944 -2.427 1.00 0.00 H new ATOM 0 HA THR A 16 10.544 5.539 -1.254 1.00 0.00 H new ATOM 0 HB THR A 16 12.725 6.311 -0.738 1.00 0.00 H new ATOM 0 HG1 THR A 16 12.857 8.249 -2.356 1.00 0.00 H new ATOM 0 HG21 THR A 16 14.462 6.683 -2.462 1.00 0.00 H new ATOM 0 HG22 THR A 16 13.917 4.989 -2.455 1.00 0.00 H new ATOM 0 HG23 THR A 16 13.340 6.104 -3.716 1.00 0.00 H new ATOM 237 N CYS A 17 9.461 6.556 -3.287 1.00 0.00 N ATOM 238 CA CYS A 17 8.754 7.009 -4.521 1.00 0.00 C ATOM 239 C CYS A 17 9.753 7.756 -5.407 1.00 0.00 C ATOM 240 O CYS A 17 10.798 8.170 -4.944 1.00 0.00 O ATOM 241 CB CYS A 17 7.600 7.948 -4.137 1.00 0.00 C ATOM 242 SG CYS A 17 6.678 7.270 -2.734 1.00 0.00 S ATOM 0 H CYS A 17 9.005 6.807 -2.410 1.00 0.00 H new ATOM 0 HA CYS A 17 8.349 6.151 -5.058 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.993 8.932 -3.881 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.933 8.082 -4.988 1.00 0.00 H new ATOM 247 N PRO A 18 9.407 7.907 -6.659 1.00 0.00 N ATOM 248 CA PRO A 18 10.264 8.603 -7.633 1.00 0.00 C ATOM 249 C PRO A 18 10.300 10.109 -7.354 1.00 0.00 C ATOM 250 O PRO A 18 9.822 10.573 -6.338 1.00 0.00 O ATOM 251 CB PRO A 18 9.607 8.288 -8.980 1.00 0.00 C ATOM 252 CG PRO A 18 8.144 7.898 -8.673 1.00 0.00 C ATOM 253 CD PRO A 18 8.131 7.410 -7.216 1.00 0.00 C ATOM 0 HA PRO A 18 11.305 8.282 -7.595 1.00 0.00 H new ATOM 0 HB2 PRO A 18 9.647 9.152 -9.643 1.00 0.00 H new ATOM 0 HB3 PRO A 18 10.128 7.474 -9.485 1.00 0.00 H new ATOM 0 HG2 PRO A 18 7.477 8.750 -8.805 1.00 0.00 H new ATOM 0 HG3 PRO A 18 7.799 7.116 -9.349 1.00 0.00 H new ATOM 0 HD2 PRO A 18 7.276 7.808 -6.670 1.00 0.00 H new ATOM 0 HD3 PRO A 18 8.068 6.323 -7.160 1.00 0.00 H new ATOM 261 N ASP A 19 10.881 10.871 -8.241 1.00 0.00 N ATOM 262 CA ASP A 19 10.967 12.345 -8.025 1.00 0.00 C ATOM 263 C ASP A 19 9.681 13.021 -8.496 1.00 0.00 C ATOM 264 O ASP A 19 9.708 14.000 -9.216 1.00 0.00 O ATOM 265 CB ASP A 19 12.137 12.902 -8.823 1.00 0.00 C ATOM 266 CG ASP A 19 13.452 12.379 -8.242 1.00 0.00 C ATOM 267 OD1 ASP A 19 13.402 11.705 -7.228 1.00 0.00 O ATOM 268 OD2 ASP A 19 14.487 12.662 -8.822 1.00 0.00 O ATOM 0 H ASP A 19 11.301 10.536 -9.108 1.00 0.00 H new ATOM 0 HA ASP A 19 11.109 12.540 -6.962 1.00 0.00 H new ATOM 0 HB2 ASP A 19 12.048 12.609 -9.869 1.00 0.00 H new ATOM 0 HB3 ASP A 19 12.123 13.992 -8.795 1.00 0.00 H new ATOM 273 N GLY A 20 8.559 12.511 -8.096 1.00 0.00 N ATOM 274 CA GLY A 20 7.267 13.124 -8.516 1.00 0.00 C ATOM 275 C GLY A 20 6.148 12.699 -7.565 1.00 0.00 C ATOM 276 O GLY A 20 5.215 13.441 -7.328 1.00 0.00 O ATOM 0 H GLY A 20 8.475 11.692 -7.493 1.00 0.00 H new ATOM 0 HA2 GLY A 20 7.356 14.210 -8.522 1.00 0.00 H new ATOM 0 HA3 GLY A 20 7.025 12.819 -9.534 1.00 0.00 H new ATOM 280 N LYS A 21 6.224 11.517 -7.011 1.00 0.00 N ATOM 281 CA LYS A 21 5.154 11.082 -6.083 1.00 0.00 C ATOM 282 C LYS A 21 5.380 11.767 -4.748 1.00 0.00 C ATOM 283 O LYS A 21 6.164 12.685 -4.658 1.00 0.00 O ATOM 284 CB LYS A 21 5.205 9.569 -5.888 1.00 0.00 C ATOM 285 CG LYS A 21 4.088 8.893 -6.683 1.00 0.00 C ATOM 286 CD LYS A 21 2.770 9.642 -6.490 1.00 0.00 C ATOM 287 CE LYS A 21 2.429 10.402 -7.772 1.00 0.00 C ATOM 288 NZ LYS A 21 0.955 10.359 -7.996 1.00 0.00 N ATOM 0 H LYS A 21 6.975 10.844 -7.163 1.00 0.00 H new ATOM 0 HA LYS A 21 4.180 11.347 -6.494 1.00 0.00 H new ATOM 0 HB2 LYS A 21 6.173 9.186 -6.211 1.00 0.00 H new ATOM 0 HB3 LYS A 21 5.104 9.328 -4.830 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.349 8.869 -7.741 1.00 0.00 H new ATOM 0 HG3 LYS A 21 3.977 7.858 -6.359 1.00 0.00 H new ATOM 0 HD2 LYS A 21 1.972 8.941 -6.246 1.00 0.00 H new ATOM 0 HD3 LYS A 21 2.852 10.336 -5.653 1.00 0.00 H new ATOM 0 HE2 LYS A 21 2.766 11.436 -7.696 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.950 9.958 -8.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.721 10.876 -8.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 0.646 9.370 -8.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 0.468 10.801 -7.190 1.00 0.00 H new ATOM 302 N ASN A 22 4.702 11.358 -3.710 1.00 0.00 N ATOM 303 CA ASN A 22 4.915 12.062 -2.408 1.00 0.00 C ATOM 304 C ASN A 22 4.451 11.251 -1.202 1.00 0.00 C ATOM 305 O ASN A 22 4.678 11.659 -0.082 1.00 0.00 O ATOM 306 CB ASN A 22 4.113 13.365 -2.421 1.00 0.00 C ATOM 307 CG ASN A 22 4.791 14.392 -3.332 1.00 0.00 C ATOM 308 OD1 ASN A 22 6.080 14.581 -3.253 1.00 0.00 O flip ATOM 309 ND2 ASN A 22 4.137 15.035 -4.128 1.00 0.00 N flip ATOM 0 H ASN A 22 4.029 10.591 -3.701 1.00 0.00 H new ATOM 0 HA ASN A 22 5.988 12.229 -2.310 1.00 0.00 H new ATOM 0 HB2 ASN A 22 3.098 13.173 -2.769 1.00 0.00 H new ATOM 0 HB3 ASN A 22 4.033 13.762 -1.409 1.00 0.00 H new ATOM 0 HD21 ASN A 22 3.129 14.891 -4.194 1.00 0.00 H new ATOM 0 HD22 ASN A 22 4.595 15.719 -4.731 1.00 0.00 H new ATOM 316 N ILE A 23 3.783 10.148 -1.358 1.00 0.00 N ATOM 317 CA ILE A 23 3.342 9.461 -0.120 1.00 0.00 C ATOM 318 C ILE A 23 3.396 7.946 -0.229 1.00 0.00 C ATOM 319 O ILE A 23 3.580 7.364 -1.279 1.00 0.00 O ATOM 320 CB ILE A 23 1.917 9.922 0.225 1.00 0.00 C ATOM 321 CG1 ILE A 23 1.999 10.836 1.433 1.00 0.00 C ATOM 322 CG2 ILE A 23 0.998 8.733 0.561 1.00 0.00 C ATOM 323 CD1 ILE A 23 0.588 11.199 1.886 1.00 0.00 C ATOM 0 H ILE A 23 3.532 9.709 -2.244 1.00 0.00 H new ATOM 0 HA ILE A 23 4.035 9.733 0.676 1.00 0.00 H new ATOM 0 HB ILE A 23 1.496 10.436 -0.639 1.00 0.00 H new ATOM 0 HG12 ILE A 23 2.537 10.342 2.242 1.00 0.00 H new ATOM 0 HG13 ILE A 23 2.557 11.739 1.184 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -0.000 9.101 0.799 1.00 0.00 H new ATOM 0 HG22 ILE A 23 0.943 8.062 -0.296 1.00 0.00 H new ATOM 0 HG23 ILE A 23 1.400 8.193 1.418 1.00 0.00 H new ATOM 0 HD11 ILE A 23 0.642 11.856 2.754 1.00 0.00 H new ATOM 0 HD12 ILE A 23 0.066 11.710 1.077 1.00 0.00 H new ATOM 0 HD13 ILE A 23 0.046 10.291 2.151 1.00 0.00 H new ATOM 335 N CYS A 24 3.200 7.331 0.899 1.00 0.00 N ATOM 336 CA CYS A 24 3.188 5.862 0.993 1.00 0.00 C ATOM 337 C CYS A 24 1.732 5.416 0.967 1.00 0.00 C ATOM 338 O CYS A 24 0.878 6.047 1.560 1.00 0.00 O ATOM 339 CB CYS A 24 3.831 5.444 2.320 1.00 0.00 C ATOM 340 SG CYS A 24 5.048 6.687 2.862 1.00 0.00 S ATOM 0 H CYS A 24 3.043 7.809 1.786 1.00 0.00 H new ATOM 0 HA CYS A 24 3.742 5.409 0.171 1.00 0.00 H new ATOM 0 HB2 CYS A 24 3.061 5.325 3.082 1.00 0.00 H new ATOM 0 HB3 CYS A 24 4.318 4.476 2.205 1.00 0.00 H new ATOM 345 N VAL A 25 1.425 4.361 0.271 1.00 0.00 N ATOM 346 CA VAL A 25 0.004 3.939 0.209 1.00 0.00 C ATOM 347 C VAL A 25 -0.130 2.422 0.257 1.00 0.00 C ATOM 348 O VAL A 25 0.694 1.687 -0.255 1.00 0.00 O ATOM 349 CB VAL A 25 -0.600 4.461 -1.086 1.00 0.00 C ATOM 350 CG1 VAL A 25 -0.718 5.979 -1.004 1.00 0.00 C ATOM 351 CG2 VAL A 25 0.295 4.085 -2.261 1.00 0.00 C ATOM 0 H VAL A 25 2.084 3.782 -0.249 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.521 4.348 1.073 1.00 0.00 H new ATOM 0 HB VAL A 25 -1.586 4.020 -1.232 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -1.150 6.361 -1.929 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -1.359 6.249 -0.165 1.00 0.00 H new ATOM 0 HG13 VAL A 25 0.271 6.414 -0.859 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -0.142 4.461 -3.186 1.00 0.00 H new ATOM 0 HG22 VAL A 25 1.283 4.524 -2.121 1.00 0.00 H new ATOM 0 HG23 VAL A 25 0.385 3.000 -2.317 1.00 0.00 H new ATOM 361 N LYS A 26 -1.189 1.959 0.864 1.00 0.00 N ATOM 362 CA LYS A 26 -1.433 0.497 0.960 1.00 0.00 C ATOM 363 C LYS A 26 -2.943 0.250 0.962 1.00 0.00 C ATOM 364 O LYS A 26 -3.614 0.470 1.952 1.00 0.00 O ATOM 365 CB LYS A 26 -0.839 -0.043 2.260 1.00 0.00 C ATOM 366 CG LYS A 26 0.685 0.078 2.226 1.00 0.00 C ATOM 367 CD LYS A 26 1.226 0.034 3.656 1.00 0.00 C ATOM 368 CE LYS A 26 2.171 -1.160 3.810 1.00 0.00 C ATOM 369 NZ LYS A 26 3.346 -0.986 2.911 1.00 0.00 N ATOM 0 H LYS A 26 -1.903 2.542 1.302 1.00 0.00 H new ATOM 0 HA LYS A 26 -0.967 -0.007 0.114 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.238 0.511 3.110 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -1.127 -1.086 2.396 1.00 0.00 H new ATOM 0 HG2 LYS A 26 1.113 -0.734 1.638 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.977 1.010 1.743 1.00 0.00 H new ATOM 0 HD2 LYS A 26 1.753 0.960 3.885 1.00 0.00 H new ATOM 0 HD3 LYS A 26 0.402 -0.047 4.365 1.00 0.00 H new ATOM 0 HE2 LYS A 26 2.502 -1.244 4.845 1.00 0.00 H new ATOM 0 HE3 LYS A 26 1.648 -2.085 3.567 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 3.324 -1.711 2.166 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 3.313 -0.042 2.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 4.222 -1.083 3.462 1.00 0.00 H new ATOM 383 N ARG A 27 -3.482 -0.210 -0.132 1.00 0.00 N ATOM 384 CA ARG A 27 -4.946 -0.479 -0.185 1.00 0.00 C ATOM 385 C ARG A 27 -5.206 -1.854 0.434 1.00 0.00 C ATOM 386 O ARG A 27 -4.385 -2.743 0.340 1.00 0.00 O ATOM 387 CB ARG A 27 -5.415 -0.483 -1.644 1.00 0.00 C ATOM 388 CG ARG A 27 -5.283 0.920 -2.237 1.00 0.00 C ATOM 389 CD ARG A 27 -5.498 0.867 -3.755 1.00 0.00 C ATOM 390 NE ARG A 27 -6.342 -0.312 -4.107 1.00 0.00 N ATOM 391 CZ ARG A 27 -7.594 -0.146 -4.433 1.00 0.00 C ATOM 392 NH1 ARG A 27 -7.904 0.516 -5.514 1.00 0.00 N ATOM 393 NH2 ARG A 27 -8.537 -0.644 -3.680 1.00 0.00 N ATOM 0 H ARG A 27 -2.972 -0.411 -0.992 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.488 0.292 0.363 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.821 -1.190 -2.224 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.452 -0.815 -1.701 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.014 1.588 -1.780 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -4.297 1.327 -2.015 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.979 1.784 -4.095 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -4.537 0.803 -4.265 1.00 0.00 H new ATOM 0 HE ARG A 27 -5.939 -1.249 -4.093 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.167 0.903 -6.104 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.883 0.646 -5.769 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -8.295 -1.163 -2.836 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -9.516 -0.514 -3.936 1.00 0.00 H new ATOM 407 N SER A 28 -6.330 -2.047 1.065 1.00 0.00 N ATOM 408 CA SER A 28 -6.605 -3.379 1.675 1.00 0.00 C ATOM 409 C SER A 28 -8.112 -3.642 1.691 1.00 0.00 C ATOM 410 O SER A 28 -8.845 -3.061 2.467 1.00 0.00 O ATOM 411 CB SER A 28 -6.060 -3.410 3.103 1.00 0.00 C ATOM 412 OG SER A 28 -6.280 -2.147 3.716 1.00 0.00 O ATOM 0 H SER A 28 -7.064 -1.349 1.185 1.00 0.00 H new ATOM 0 HA SER A 28 -6.115 -4.153 1.084 1.00 0.00 H new ATOM 0 HB2 SER A 28 -6.552 -4.196 3.676 1.00 0.00 H new ATOM 0 HB3 SER A 28 -4.995 -3.642 3.093 1.00 0.00 H new ATOM 0 HG SER A 28 -6.887 -1.615 3.160 1.00 0.00 H new ATOM 418 N TRP A 29 -8.574 -4.522 0.840 1.00 0.00 N ATOM 419 CA TRP A 29 -10.027 -4.835 0.800 1.00 0.00 C ATOM 420 C TRP A 29 -10.214 -6.347 0.720 1.00 0.00 C ATOM 421 O TRP A 29 -9.267 -7.086 0.557 1.00 0.00 O ATOM 422 CB TRP A 29 -10.682 -4.161 -0.409 1.00 0.00 C ATOM 423 CG TRP A 29 -9.964 -4.521 -1.672 1.00 0.00 C ATOM 424 CD1 TRP A 29 -10.503 -5.233 -2.684 1.00 0.00 C ATOM 425 CD2 TRP A 29 -8.607 -4.193 -2.087 1.00 0.00 C ATOM 426 NE1 TRP A 29 -9.570 -5.364 -3.692 1.00 0.00 N ATOM 427 CE2 TRP A 29 -8.383 -4.744 -3.370 1.00 0.00 C ATOM 428 CE3 TRP A 29 -7.559 -3.485 -1.481 1.00 0.00 C ATOM 429 CZ2 TRP A 29 -7.165 -4.593 -4.029 1.00 0.00 C ATOM 430 CZ3 TRP A 29 -6.330 -3.333 -2.140 1.00 0.00 C ATOM 431 CH2 TRP A 29 -6.134 -3.885 -3.413 1.00 0.00 C ATOM 0 H TRP A 29 -8.002 -5.037 0.170 1.00 0.00 H new ATOM 0 HA TRP A 29 -10.501 -4.457 1.706 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -11.726 -4.466 -0.479 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -10.674 -3.079 -0.277 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -11.505 -5.636 -2.702 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -9.739 -5.859 -4.568 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -7.699 -3.054 -0.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -7.020 -5.021 -5.010 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -5.530 -2.787 -1.663 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -5.186 -3.762 -3.916 1.00 0.00 H new ATOM 442 N THR A 30 -11.422 -6.812 0.856 1.00 0.00 N ATOM 443 CA THR A 30 -11.673 -8.279 0.819 1.00 0.00 C ATOM 444 C THR A 30 -12.665 -8.615 -0.295 1.00 0.00 C ATOM 445 O THR A 30 -13.438 -9.548 -0.207 1.00 0.00 O ATOM 446 CB THR A 30 -12.254 -8.688 2.161 1.00 0.00 C ATOM 447 OG1 THR A 30 -12.159 -10.098 2.318 1.00 0.00 O ATOM 448 CG2 THR A 30 -13.717 -8.251 2.234 1.00 0.00 C ATOM 0 H THR A 30 -12.253 -6.236 0.992 1.00 0.00 H new ATOM 0 HA THR A 30 -10.743 -8.814 0.625 1.00 0.00 H new ATOM 0 HB THR A 30 -11.694 -8.206 2.962 1.00 0.00 H new ATOM 0 HG1 THR A 30 -12.578 -10.542 1.551 1.00 0.00 H new ATOM 0 HG21 THR A 30 -14.137 -8.544 3.197 1.00 0.00 H new ATOM 0 HG22 THR A 30 -13.779 -7.168 2.125 1.00 0.00 H new ATOM 0 HG23 THR A 30 -14.280 -8.729 1.432 1.00 0.00 H new ATOM 568 N ARG A 39 -7.893 -10.338 2.521 1.00 0.00 N ATOM 569 CA ARG A 39 -7.907 -8.885 2.203 1.00 0.00 C ATOM 570 C ARG A 39 -6.917 -8.575 1.082 1.00 0.00 C ATOM 571 O ARG A 39 -5.748 -8.341 1.316 1.00 0.00 O ATOM 572 CB ARG A 39 -7.530 -8.085 3.445 1.00 0.00 C ATOM 573 CG ARG A 39 -8.605 -7.032 3.706 1.00 0.00 C ATOM 574 CD ARG A 39 -8.934 -6.995 5.198 1.00 0.00 C ATOM 575 NE ARG A 39 -8.846 -5.592 5.689 1.00 0.00 N ATOM 576 CZ ARG A 39 -7.999 -5.284 6.630 1.00 0.00 C ATOM 577 NH1 ARG A 39 -7.865 -6.064 7.666 1.00 0.00 N ATOM 578 NH2 ARG A 39 -7.288 -4.195 6.536 1.00 0.00 N ATOM 0 HA ARG A 39 -8.910 -8.609 1.877 1.00 0.00 H new ATOM 0 HB2 ARG A 39 -7.436 -8.748 4.305 1.00 0.00 H new ATOM 0 HB3 ARG A 39 -6.561 -7.606 3.304 1.00 0.00 H new ATOM 0 HG2 ARG A 39 -8.258 -6.053 3.375 1.00 0.00 H new ATOM 0 HG3 ARG A 39 -9.502 -7.263 3.131 1.00 0.00 H new ATOM 0 HD2 ARG A 39 -9.935 -7.390 5.371 1.00 0.00 H new ATOM 0 HD3 ARG A 39 -8.241 -7.629 5.750 1.00 0.00 H new ATOM 0 HE ARG A 39 -9.448 -4.873 5.289 1.00 0.00 H new ATOM 0 HH11 ARG A 39 -8.423 -6.915 7.739 1.00 0.00 H new ATOM 0 HH12 ARG A 39 -7.202 -5.824 8.403 1.00 0.00 H new ATOM 0 HH21 ARG A 39 -7.395 -3.584 5.726 1.00 0.00 H new ATOM 0 HH22 ARG A 39 -6.625 -3.954 7.273 1.00 0.00 H new ATOM 592 N GLU A 40 -7.386 -8.553 -0.131 1.00 0.00 N ATOM 593 CA GLU A 40 -6.486 -8.233 -1.278 1.00 0.00 C ATOM 594 C GLU A 40 -5.958 -6.808 -1.097 1.00 0.00 C ATOM 595 O GLU A 40 -6.697 -5.855 -1.203 1.00 0.00 O ATOM 596 CB GLU A 40 -7.263 -8.321 -2.604 1.00 0.00 C ATOM 597 CG GLU A 40 -8.737 -7.974 -2.381 1.00 0.00 C ATOM 598 CD GLU A 40 -9.544 -9.256 -2.178 1.00 0.00 C ATOM 599 OE1 GLU A 40 -8.944 -10.264 -1.841 1.00 0.00 O ATOM 600 OE2 GLU A 40 -10.748 -9.210 -2.363 1.00 0.00 O ATOM 0 H GLU A 40 -8.356 -8.743 -0.382 1.00 0.00 H new ATOM 0 HA GLU A 40 -5.662 -8.946 -1.305 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.828 -7.638 -3.334 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.178 -9.326 -3.017 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -8.840 -7.326 -1.510 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -9.124 -7.421 -3.237 1.00 0.00 H new ATOM 607 N ILE A 41 -4.693 -6.649 -0.811 1.00 0.00 N ATOM 608 CA ILE A 41 -4.149 -5.271 -0.612 1.00 0.00 C ATOM 609 C ILE A 41 -3.305 -4.850 -1.816 1.00 0.00 C ATOM 610 O ILE A 41 -3.270 -5.515 -2.833 1.00 0.00 O ATOM 611 CB ILE A 41 -3.275 -5.234 0.646 1.00 0.00 C ATOM 612 CG1 ILE A 41 -2.023 -6.083 0.421 1.00 0.00 C ATOM 613 CG2 ILE A 41 -4.057 -5.786 1.837 1.00 0.00 C ATOM 614 CD1 ILE A 41 -0.780 -5.238 0.705 1.00 0.00 C ATOM 0 H ILE A 41 -4.017 -7.406 -0.707 1.00 0.00 H new ATOM 0 HA ILE A 41 -4.987 -4.583 -0.502 1.00 0.00 H new ATOM 0 HB ILE A 41 -2.986 -4.203 0.853 1.00 0.00 H new ATOM 0 HG12 ILE A 41 -2.040 -6.956 1.073 1.00 0.00 H new ATOM 0 HG13 ILE A 41 -1.999 -6.452 -0.604 1.00 0.00 H new ATOM 0 HG21 ILE A 41 -3.430 -5.757 2.728 1.00 0.00 H new ATOM 0 HG22 ILE A 41 -4.948 -5.180 2.000 1.00 0.00 H new ATOM 0 HG23 ILE A 41 -4.351 -6.816 1.633 1.00 0.00 H new ATOM 0 HD11 ILE A 41 0.114 -5.841 0.545 1.00 0.00 H new ATOM 0 HD12 ILE A 41 -0.763 -4.379 0.034 1.00 0.00 H new ATOM 0 HD13 ILE A 41 -0.804 -4.891 1.738 1.00 0.00 H new ATOM 626 N ARG A 42 -2.621 -3.742 -1.700 1.00 0.00 N ATOM 627 CA ARG A 42 -1.770 -3.257 -2.823 1.00 0.00 C ATOM 628 C ARG A 42 -0.832 -2.164 -2.298 1.00 0.00 C ATOM 629 O ARG A 42 -1.068 -1.586 -1.257 1.00 0.00 O ATOM 630 CB ARG A 42 -2.658 -2.691 -3.933 1.00 0.00 C ATOM 631 CG ARG A 42 -1.803 -2.347 -5.153 1.00 0.00 C ATOM 632 CD ARG A 42 -1.537 -0.841 -5.189 1.00 0.00 C ATOM 633 NE ARG A 42 -1.157 -0.437 -6.573 1.00 0.00 N ATOM 634 CZ ARG A 42 -2.074 -0.030 -7.407 1.00 0.00 C ATOM 635 NH1 ARG A 42 -2.941 0.869 -7.033 1.00 0.00 N ATOM 636 NH2 ARG A 42 -2.128 -0.526 -8.613 1.00 0.00 N ATOM 0 H ARG A 42 -2.616 -3.150 -0.870 1.00 0.00 H new ATOM 0 HA ARG A 42 -1.182 -4.082 -3.227 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -3.423 -3.418 -4.206 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -3.177 -1.801 -3.578 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.860 -2.892 -5.113 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -2.312 -2.658 -6.065 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -2.426 -0.296 -4.871 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.739 -0.585 -4.492 1.00 0.00 H new ATOM 0 HE ARG A 42 -0.181 -0.479 -6.867 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -2.902 1.254 -6.089 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -3.658 1.188 -7.684 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -1.453 -1.233 -8.904 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -2.845 -0.207 -9.264 1.00 0.00 H new ATOM 650 N ARG A 43 0.234 -1.885 -2.999 1.00 0.00 N ATOM 651 CA ARG A 43 1.186 -0.838 -2.519 1.00 0.00 C ATOM 652 C ARG A 43 1.528 0.125 -3.660 1.00 0.00 C ATOM 653 O ARG A 43 1.397 -0.202 -4.824 1.00 0.00 O ATOM 654 CB ARG A 43 2.471 -1.509 -2.026 1.00 0.00 C ATOM 655 CG ARG A 43 2.336 -1.851 -0.541 1.00 0.00 C ATOM 656 CD ARG A 43 1.605 -3.185 -0.388 1.00 0.00 C ATOM 657 NE ARG A 43 2.219 -4.193 -1.299 1.00 0.00 N ATOM 658 CZ ARG A 43 1.459 -4.994 -1.994 1.00 0.00 C ATOM 659 NH1 ARG A 43 1.000 -6.088 -1.452 1.00 0.00 N ATOM 660 NH2 ARG A 43 1.160 -4.703 -3.231 1.00 0.00 N ATOM 0 H ARG A 43 0.487 -2.334 -3.879 1.00 0.00 H new ATOM 0 HA ARG A 43 0.721 -0.281 -1.706 1.00 0.00 H new ATOM 0 HB2 ARG A 43 2.664 -2.414 -2.602 1.00 0.00 H new ATOM 0 HB3 ARG A 43 3.322 -0.845 -2.181 1.00 0.00 H new ATOM 0 HG2 ARG A 43 3.322 -1.910 -0.080 1.00 0.00 H new ATOM 0 HG3 ARG A 43 1.788 -1.063 -0.024 1.00 0.00 H new ATOM 0 HD2 ARG A 43 1.664 -3.528 0.645 1.00 0.00 H new ATOM 0 HD3 ARG A 43 0.548 -3.062 -0.623 1.00 0.00 H new ATOM 0 HE ARG A 43 3.234 -4.256 -1.379 1.00 0.00 H new ATOM 0 HH11 ARG A 43 1.235 -6.316 -0.486 1.00 0.00 H new ATOM 0 HH12 ARG A 43 0.406 -6.715 -1.994 1.00 0.00 H new ATOM 0 HH21 ARG A 43 1.521 -3.848 -3.655 1.00 0.00 H new ATOM 0 HH22 ARG A 43 0.566 -5.330 -3.773 1.00 0.00 H new ATOM 674 N GLU A 44 1.972 1.311 -3.331 1.00 0.00 N ATOM 675 CA GLU A 44 2.329 2.297 -4.394 1.00 0.00 C ATOM 676 C GLU A 44 2.626 3.659 -3.758 1.00 0.00 C ATOM 677 O GLU A 44 2.825 3.771 -2.564 1.00 0.00 O ATOM 678 CB GLU A 44 1.156 2.446 -5.366 1.00 0.00 C ATOM 679 CG GLU A 44 1.671 2.422 -6.807 1.00 0.00 C ATOM 680 CD GLU A 44 0.842 3.387 -7.657 1.00 0.00 C ATOM 681 OE1 GLU A 44 0.087 4.152 -7.081 1.00 0.00 O ATOM 682 OE2 GLU A 44 0.977 3.345 -8.869 1.00 0.00 O ATOM 0 H GLU A 44 2.102 1.639 -2.374 1.00 0.00 H new ATOM 0 HA GLU A 44 3.211 1.943 -4.928 1.00 0.00 H new ATOM 0 HB2 GLU A 44 0.440 1.639 -5.213 1.00 0.00 H new ATOM 0 HB3 GLU A 44 0.629 3.381 -5.174 1.00 0.00 H new ATOM 0 HG2 GLU A 44 2.723 2.707 -6.834 1.00 0.00 H new ATOM 0 HG3 GLU A 44 1.604 1.412 -7.213 1.00 0.00 H new ATOM 689 N CYS A 45 2.645 4.695 -4.552 1.00 0.00 N ATOM 690 CA CYS A 45 2.910 6.061 -4.012 1.00 0.00 C ATOM 691 C CYS A 45 1.822 7.006 -4.541 1.00 0.00 C ATOM 692 O CYS A 45 1.367 6.869 -5.659 1.00 0.00 O ATOM 693 CB CYS A 45 4.291 6.540 -4.481 1.00 0.00 C ATOM 694 SG CYS A 45 5.592 5.743 -3.502 1.00 0.00 S ATOM 0 H CYS A 45 2.487 4.654 -5.559 1.00 0.00 H new ATOM 0 HA CYS A 45 2.896 6.048 -2.922 1.00 0.00 H new ATOM 0 HB2 CYS A 45 4.426 6.307 -5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 45 4.362 7.623 -4.381 1.00 0.00 H new ATOM 699 N ALA A 46 1.385 7.952 -3.751 1.00 0.00 N ATOM 700 CA ALA A 46 0.311 8.879 -4.228 1.00 0.00 C ATOM 701 C ALA A 46 0.299 10.149 -3.380 1.00 0.00 C ATOM 702 O ALA A 46 1.205 10.407 -2.618 1.00 0.00 O ATOM 703 CB ALA A 46 -1.043 8.185 -4.092 1.00 0.00 C ATOM 0 H ALA A 46 1.721 8.124 -2.803 1.00 0.00 H new ATOM 0 HA ALA A 46 0.502 9.141 -5.269 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -1.831 8.854 -4.438 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -1.048 7.276 -4.694 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -1.217 7.929 -3.047 1.00 0.00 H new ATOM 709 N ALA A 47 -0.742 10.935 -3.489 1.00 0.00 N ATOM 710 CA ALA A 47 -0.831 12.170 -2.663 1.00 0.00 C ATOM 711 C ALA A 47 -1.292 11.747 -1.270 1.00 0.00 C ATOM 712 O ALA A 47 -0.504 11.306 -0.460 1.00 0.00 O ATOM 713 CB ALA A 47 -1.843 13.136 -3.283 1.00 0.00 C ATOM 0 H ALA A 47 -1.531 10.773 -4.114 1.00 0.00 H new ATOM 0 HA ALA A 47 0.133 12.677 -2.612 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -1.905 14.038 -2.675 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -1.524 13.399 -4.291 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -2.822 12.659 -3.325 1.00 0.00 H new ATOM 719 N THR A 48 -2.567 11.825 -0.992 1.00 0.00 N ATOM 720 CA THR A 48 -3.049 11.362 0.339 1.00 0.00 C ATOM 721 C THR A 48 -2.807 9.870 0.405 1.00 0.00 C ATOM 722 O THR A 48 -2.049 9.368 1.210 1.00 0.00 O ATOM 723 CB THR A 48 -4.562 11.587 0.481 1.00 0.00 C ATOM 724 OG1 THR A 48 -5.071 12.157 -0.717 1.00 0.00 O ATOM 725 CG2 THR A 48 -4.831 12.533 1.653 1.00 0.00 C ATOM 0 H THR A 48 -3.286 12.184 -1.620 1.00 0.00 H new ATOM 0 HA THR A 48 -2.529 11.910 1.125 1.00 0.00 H new ATOM 0 HB THR A 48 -5.055 10.633 0.666 1.00 0.00 H new ATOM 0 HG1 THR A 48 -6.036 12.299 -0.627 1.00 0.00 H new ATOM 0 HG21 THR A 48 -5.905 12.692 1.753 1.00 0.00 H new ATOM 0 HG22 THR A 48 -4.442 12.094 2.572 1.00 0.00 H new ATOM 0 HG23 THR A 48 -4.338 13.488 1.470 1.00 0.00 H new ATOM 830 N LEU A 56 -12.875 0.232 2.034 1.00 0.00 N ATOM 831 CA LEU A 56 -12.101 -0.932 2.534 1.00 0.00 C ATOM 832 C LEU A 56 -11.106 -0.432 3.590 1.00 0.00 C ATOM 833 O LEU A 56 -11.492 -0.108 4.696 1.00 0.00 O ATOM 834 CB LEU A 56 -11.366 -1.594 1.362 1.00 0.00 C ATOM 835 CG LEU A 56 -10.775 -0.527 0.436 1.00 0.00 C ATOM 836 CD1 LEU A 56 -9.498 -1.069 -0.210 1.00 0.00 C ATOM 837 CD2 LEU A 56 -11.786 -0.188 -0.661 1.00 0.00 C ATOM 0 HA LEU A 56 -12.762 -1.672 2.985 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -10.572 -2.239 1.739 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -12.054 -2.229 0.804 1.00 0.00 H new ATOM 0 HG LEU A 56 -10.546 0.369 1.013 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -9.075 -0.312 -0.870 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -8.775 -1.319 0.567 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -9.734 -1.963 -0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -11.366 0.571 -1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -12.012 -1.085 -1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -12.702 0.191 -0.207 1.00 0.00 H new ATOM 849 N THR A 57 -9.834 -0.350 3.280 1.00 0.00 N ATOM 850 CA THR A 57 -8.872 0.149 4.309 1.00 0.00 C ATOM 851 C THR A 57 -7.657 0.802 3.641 1.00 0.00 C ATOM 852 O THR A 57 -6.764 0.127 3.168 1.00 0.00 O ATOM 853 CB THR A 57 -8.397 -1.023 5.178 1.00 0.00 C ATOM 854 OG1 THR A 57 -9.421 -1.369 6.102 1.00 0.00 O ATOM 855 CG2 THR A 57 -7.129 -0.626 5.945 1.00 0.00 C ATOM 0 H THR A 57 -9.428 -0.601 2.379 1.00 0.00 H new ATOM 0 HA THR A 57 -9.379 0.891 4.926 1.00 0.00 H new ATOM 0 HB THR A 57 -8.174 -1.877 4.539 1.00 0.00 H new ATOM 0 HG1 THR A 57 -10.268 -0.968 5.817 1.00 0.00 H new ATOM 0 HG21 THR A 57 -6.798 -1.463 6.559 1.00 0.00 H new ATOM 0 HG22 THR A 57 -6.343 -0.363 5.237 1.00 0.00 H new ATOM 0 HG23 THR A 57 -7.344 0.231 6.584 1.00 0.00 H new ATOM 863 N VAL A 58 -7.589 2.110 3.628 1.00 0.00 N ATOM 864 CA VAL A 58 -6.403 2.768 3.027 1.00 0.00 C ATOM 865 C VAL A 58 -5.369 3.010 4.113 1.00 0.00 C ATOM 866 O VAL A 58 -5.701 3.264 5.254 1.00 0.00 O ATOM 867 CB VAL A 58 -6.725 4.150 2.458 1.00 0.00 C ATOM 868 CG1 VAL A 58 -5.617 4.538 1.493 1.00 0.00 C ATOM 869 CG2 VAL A 58 -8.058 4.170 1.712 1.00 0.00 C ATOM 0 H VAL A 58 -8.298 2.739 4.005 1.00 0.00 H new ATOM 0 HA VAL A 58 -6.053 2.109 2.232 1.00 0.00 H new ATOM 0 HB VAL A 58 -6.799 4.852 3.288 1.00 0.00 H new ATOM 0 HG11 VAL A 58 -5.827 5.522 1.075 1.00 0.00 H new ATOM 0 HG12 VAL A 58 -4.665 4.565 2.024 1.00 0.00 H new ATOM 0 HG13 VAL A 58 -5.563 3.806 0.688 1.00 0.00 H new ATOM 0 HG21 VAL A 58 -8.244 5.172 1.326 1.00 0.00 H new ATOM 0 HG22 VAL A 58 -8.022 3.463 0.883 1.00 0.00 H new ATOM 0 HG23 VAL A 58 -8.861 3.889 2.394 1.00 0.00 H new ATOM 879 N PHE A 59 -4.124 3.001 3.763 1.00 0.00 N ATOM 880 CA PHE A 59 -3.089 3.306 4.770 1.00 0.00 C ATOM 881 C PHE A 59 -2.056 4.219 4.119 1.00 0.00 C ATOM 882 O PHE A 59 -1.219 3.789 3.350 1.00 0.00 O ATOM 883 CB PHE A 59 -2.427 2.038 5.285 1.00 0.00 C ATOM 884 CG PHE A 59 -1.425 2.446 6.329 1.00 0.00 C ATOM 885 CD1 PHE A 59 -0.196 2.981 5.937 1.00 0.00 C ATOM 886 CD2 PHE A 59 -1.736 2.314 7.686 1.00 0.00 C ATOM 887 CE1 PHE A 59 0.734 3.380 6.903 1.00 0.00 C ATOM 888 CE2 PHE A 59 -0.808 2.714 8.656 1.00 0.00 C ATOM 889 CZ PHE A 59 0.429 3.247 8.264 1.00 0.00 C ATOM 0 H PHE A 59 -3.779 2.796 2.825 1.00 0.00 H new ATOM 0 HA PHE A 59 -3.547 3.798 5.628 1.00 0.00 H new ATOM 0 HB2 PHE A 59 -3.170 1.362 5.709 1.00 0.00 H new ATOM 0 HB3 PHE A 59 -1.937 1.503 4.471 1.00 0.00 H new ATOM 0 HD1 PHE A 59 0.037 3.087 4.888 1.00 0.00 H new ATOM 0 HD2 PHE A 59 -2.689 1.905 7.985 1.00 0.00 H new ATOM 0 HE1 PHE A 59 1.686 3.790 6.600 1.00 0.00 H new ATOM 0 HE2 PHE A 59 -1.045 2.612 9.705 1.00 0.00 H new ATOM 0 HZ PHE A 59 1.146 3.555 9.011 1.00 0.00 H new ATOM 899 N CYS A 60 -2.140 5.484 4.402 1.00 0.00 N ATOM 900 CA CYS A 60 -1.200 6.464 3.790 1.00 0.00 C ATOM 901 C CYS A 60 -0.425 7.181 4.897 1.00 0.00 C ATOM 902 O CYS A 60 -0.954 7.463 5.954 1.00 0.00 O ATOM 903 CB CYS A 60 -1.992 7.500 2.962 1.00 0.00 C ATOM 904 SG CYS A 60 -3.755 7.475 3.425 1.00 0.00 S ATOM 0 H CYS A 60 -2.827 5.888 5.038 1.00 0.00 H new ATOM 0 HA CYS A 60 -0.504 5.938 3.136 1.00 0.00 H new ATOM 0 HB2 CYS A 60 -1.581 8.496 3.126 1.00 0.00 H new ATOM 0 HB3 CYS A 60 -1.886 7.283 1.899 1.00 0.00 H new ATOM 0 HG CYS A 60 -4.397 8.374 2.739 1.00 0.00 H new ATOM 909 N CYS A 61 0.821 7.493 4.660 1.00 0.00 N ATOM 910 CA CYS A 61 1.617 8.210 5.705 1.00 0.00 C ATOM 911 C CYS A 61 2.528 9.228 5.033 1.00 0.00 C ATOM 912 O CYS A 61 2.812 9.139 3.859 1.00 0.00 O ATOM 913 CB CYS A 61 2.462 7.228 6.526 1.00 0.00 C ATOM 914 SG CYS A 61 3.366 6.107 5.431 1.00 0.00 S ATOM 0 H CYS A 61 1.321 7.286 3.796 1.00 0.00 H new ATOM 0 HA CYS A 61 0.926 8.714 6.381 1.00 0.00 H new ATOM 0 HB2 CYS A 61 3.163 7.778 7.153 1.00 0.00 H new ATOM 0 HB3 CYS A 61 1.819 6.655 7.194 1.00 0.00 H new ATOM 919 N THR A 62 2.976 10.204 5.769 1.00 0.00 N ATOM 920 CA THR A 62 3.854 11.248 5.166 1.00 0.00 C ATOM 921 C THR A 62 5.272 11.158 5.737 1.00 0.00 C ATOM 922 O THR A 62 5.765 12.082 6.353 1.00 0.00 O ATOM 923 CB THR A 62 3.271 12.631 5.462 1.00 0.00 C ATOM 924 OG1 THR A 62 3.289 12.860 6.864 1.00 0.00 O ATOM 925 CG2 THR A 62 1.830 12.693 4.950 1.00 0.00 C ATOM 0 H THR A 62 2.774 10.326 6.761 1.00 0.00 H new ATOM 0 HA THR A 62 3.903 11.087 4.089 1.00 0.00 H new ATOM 0 HB THR A 62 3.867 13.395 4.963 1.00 0.00 H new ATOM 0 HG1 THR A 62 4.204 12.760 7.200 1.00 0.00 H new ATOM 0 HG21 THR A 62 1.412 13.677 5.159 1.00 0.00 H new ATOM 0 HG22 THR A 62 1.818 12.515 3.875 1.00 0.00 H new ATOM 0 HG23 THR A 62 1.233 11.931 5.451 1.00 0.00 H new ATOM 933 N THR A 63 5.934 10.057 5.524 1.00 0.00 N ATOM 934 CA THR A 63 7.325 9.910 6.038 1.00 0.00 C ATOM 935 C THR A 63 8.058 8.878 5.184 1.00 0.00 C ATOM 936 O THR A 63 7.442 8.032 4.567 1.00 0.00 O ATOM 937 CB THR A 63 7.289 9.439 7.493 1.00 0.00 C ATOM 938 OG1 THR A 63 5.967 9.039 7.826 1.00 0.00 O ATOM 939 CG2 THR A 63 7.727 10.581 8.411 1.00 0.00 C ATOM 0 H THR A 63 5.572 9.250 5.015 1.00 0.00 H new ATOM 0 HA THR A 63 7.841 10.869 5.987 1.00 0.00 H new ATOM 0 HB THR A 63 7.967 8.595 7.620 1.00 0.00 H new ATOM 0 HG1 THR A 63 5.942 8.735 8.757 1.00 0.00 H new ATOM 0 HG21 THR A 63 7.701 10.245 9.448 1.00 0.00 H new ATOM 0 HG22 THR A 63 8.741 10.886 8.154 1.00 0.00 H new ATOM 0 HG23 THR A 63 7.051 11.427 8.287 1.00 0.00 H new ATOM 947 N ASP A 64 9.366 8.934 5.140 1.00 0.00 N ATOM 948 CA ASP A 64 10.122 7.940 4.323 1.00 0.00 C ATOM 949 C ASP A 64 9.503 6.563 4.550 1.00 0.00 C ATOM 950 O ASP A 64 8.796 6.374 5.518 1.00 0.00 O ATOM 951 CB ASP A 64 11.593 7.928 4.749 1.00 0.00 C ATOM 952 CG ASP A 64 11.693 7.717 6.262 1.00 0.00 C ATOM 953 OD1 ASP A 64 10.670 7.453 6.873 1.00 0.00 O ATOM 954 OD2 ASP A 64 12.790 7.826 6.784 1.00 0.00 O ATOM 0 H ASP A 64 9.938 9.621 5.631 1.00 0.00 H new ATOM 0 HA ASP A 64 10.069 8.204 3.267 1.00 0.00 H new ATOM 0 HB2 ASP A 64 12.126 7.134 4.226 1.00 0.00 H new ATOM 0 HB3 ASP A 64 12.069 8.868 4.471 1.00 0.00 H new ATOM 959 N ASN A 65 9.743 5.619 3.658 1.00 0.00 N ATOM 960 CA ASN A 65 9.151 4.238 3.799 1.00 0.00 C ATOM 961 C ASN A 65 8.642 4.010 5.232 1.00 0.00 C ATOM 962 O ASN A 65 9.371 3.568 6.097 1.00 0.00 O ATOM 963 CB ASN A 65 10.213 3.181 3.468 1.00 0.00 C ATOM 964 CG ASN A 65 11.221 3.751 2.468 1.00 0.00 C ATOM 965 OD1 ASN A 65 11.081 3.572 1.274 1.00 0.00 O ATOM 966 ND2 ASN A 65 12.241 4.436 2.907 1.00 0.00 N ATOM 0 H ASN A 65 10.328 5.747 2.832 1.00 0.00 H new ATOM 0 HA ASN A 65 8.314 4.151 3.107 1.00 0.00 H new ATOM 0 HB2 ASN A 65 10.726 2.871 4.378 1.00 0.00 H new ATOM 0 HB3 ASN A 65 9.737 2.293 3.052 1.00 0.00 H new ATOM 0 HD21 ASN A 65 12.919 4.820 2.249 1.00 0.00 H new ATOM 0 HD22 ASN A 65 12.361 4.588 3.909 1.00 0.00 H new ATOM 973 N CYS A 66 7.404 4.352 5.492 1.00 0.00 N ATOM 974 CA CYS A 66 6.858 4.201 6.875 1.00 0.00 C ATOM 975 C CYS A 66 6.278 2.796 7.094 1.00 0.00 C ATOM 976 O CYS A 66 6.496 2.185 8.122 1.00 0.00 O ATOM 977 CB CYS A 66 5.779 5.283 7.115 1.00 0.00 C ATOM 978 SG CYS A 66 4.121 4.685 6.657 1.00 0.00 S ATOM 0 H CYS A 66 6.749 4.729 4.807 1.00 0.00 H new ATOM 0 HA CYS A 66 7.669 4.332 7.592 1.00 0.00 H new ATOM 0 HB2 CYS A 66 5.784 5.577 8.165 1.00 0.00 H new ATOM 0 HB3 CYS A 66 6.019 6.173 6.534 1.00 0.00 H new ATOM 983 N ASN A 67 5.525 2.287 6.158 1.00 0.00 N ATOM 984 CA ASN A 67 4.921 0.936 6.351 1.00 0.00 C ATOM 985 C ASN A 67 5.744 -0.129 5.624 1.00 0.00 C ATOM 986 O ASN A 67 5.393 -0.572 4.548 1.00 0.00 O ATOM 987 CB ASN A 67 3.493 0.940 5.802 1.00 0.00 C ATOM 988 CG ASN A 67 2.585 0.135 6.734 1.00 0.00 C ATOM 989 OD1 ASN A 67 3.074 -0.891 7.375 1.00 0.00 O flip ATOM 990 ND2 ASN A 67 1.419 0.444 6.881 1.00 0.00 N flip ATOM 0 H ASN A 67 5.302 2.743 5.273 1.00 0.00 H new ATOM 0 HA ASN A 67 4.911 0.702 7.416 1.00 0.00 H new ATOM 0 HB2 ASN A 67 3.128 1.963 5.716 1.00 0.00 H new ATOM 0 HB3 ASN A 67 3.476 0.511 4.800 1.00 0.00 H new ATOM 0 HD21 ASN A 67 1.037 1.246 6.380 1.00 0.00 H new ATOM 0 HD22 ASN A 67 0.822 -0.099 7.506 1.00 0.00 H new ATOM 997 N HIS A 68 6.833 -0.552 6.205 1.00 0.00 N ATOM 998 CA HIS A 68 7.662 -1.600 5.545 1.00 0.00 C ATOM 999 C HIS A 68 6.806 -2.849 5.344 1.00 0.00 C ATOM 1000 O HIS A 68 6.515 -3.505 6.330 1.00 0.00 O ATOM 1001 CB HIS A 68 8.875 -1.956 6.417 1.00 0.00 C ATOM 1002 CG HIS A 68 8.544 -1.753 7.872 1.00 0.00 C ATOM 1003 ND1 HIS A 68 7.950 -2.741 8.642 1.00 0.00 N ATOM 1004 CD2 HIS A 68 8.709 -0.676 8.707 1.00 0.00 C ATOM 1005 CE1 HIS A 68 7.778 -2.241 9.880 1.00 0.00 C ATOM 1006 NE2 HIS A 68 8.225 -0.986 9.974 1.00 0.00 N ATOM 1007 OXT HIS A 68 6.452 -3.126 4.211 1.00 0.00 O ATOM 0 H HIS A 68 7.183 -0.219 7.103 1.00 0.00 H new ATOM 0 HA HIS A 68 8.018 -1.222 4.587 1.00 0.00 H new ATOM 0 HB2 HIS A 68 9.166 -2.992 6.243 1.00 0.00 H new ATOM 0 HB3 HIS A 68 9.727 -1.335 6.140 1.00 0.00 H new ATOM 0 HD1 HIS A 68 7.691 -3.676 8.328 1.00 0.00 H new ATOM 0 HD2 HIS A 68 9.148 0.269 8.423 1.00 0.00 H new ATOM 0 HE1 HIS A 68 7.333 -2.788 10.698 1.00 0.00 H new