USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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 Single : A 1 ALA N :NH3+ -168:sc= 0.874 (180deg=0.769) USER MOD Single : A 4 ASN : amide:sc= -0.531 K(o=-0.53,f=-6.5!) USER MOD Single : A 11 SER OG : rot 80:sc= 1.32 USER MOD Single : A 14 SER OG : rot 82:sc= 1.26 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.0168 K(o=-0.017,f=-1.3) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.561 12.940 25.185 1.00 0.00 N ATOM 2 CA ALA A 1 14.538 13.722 23.939 1.00 0.00 C ATOM 3 C ALA A 1 15.140 12.907 22.792 1.00 0.00 C ATOM 4 O ALA A 1 15.768 11.873 23.039 1.00 0.00 O ATOM 5 CB ALA A 1 15.226 15.077 24.149 1.00 0.00 C ATOM 0 H1 ALA A 1 13.974 13.412 25.902 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.186 11.987 25.004 1.00 0.00 H new ATOM 0 H3 ALA A 1 15.539 12.867 25.531 1.00 0.00 H new ATOM 0 HA ALA A 1 13.508 13.939 23.657 1.00 0.00 H new ATOM 0 HB1 ALA A 1 15.202 15.645 23.219 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.704 15.633 24.928 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.261 14.917 24.449 1.00 0.00 H new ATOM 13 N PHE A 2 14.999 13.354 21.541 1.00 0.00 N ATOM 14 CA PHE A 2 15.562 12.683 20.371 1.00 0.00 C ATOM 15 C PHE A 2 16.085 13.683 19.323 1.00 0.00 C ATOM 16 O PHE A 2 15.396 14.638 18.942 1.00 0.00 O ATOM 17 CB PHE A 2 14.520 11.688 19.838 1.00 0.00 C ATOM 18 CG PHE A 2 14.532 11.530 18.339 1.00 0.00 C ATOM 19 CD1 PHE A 2 13.690 12.352 17.571 1.00 0.00 C ATOM 20 CD2 PHE A 2 15.453 10.674 17.713 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.799 12.361 16.177 1.00 0.00 C ATOM 22 CE2 PHE A 2 15.539 10.656 16.310 1.00 0.00 C ATOM 23 CZ PHE A 2 14.720 11.505 15.542 1.00 0.00 C ATOM 0 H PHE A 2 14.483 14.204 21.312 1.00 0.00 H new ATOM 0 HA PHE A 2 16.451 12.117 20.650 1.00 0.00 H new ATOM 0 HB2 PHE A 2 14.694 10.715 20.297 1.00 0.00 H new ATOM 0 HB3 PHE A 2 13.528 12.015 20.150 1.00 0.00 H new ATOM 0 HD1 PHE A 2 12.957 12.978 18.058 1.00 0.00 H new ATOM 0 HD2 PHE A 2 16.090 10.034 18.305 1.00 0.00 H new ATOM 0 HE1 PHE A 2 13.179 13.022 15.589 1.00 0.00 H new ATOM 0 HE2 PHE A 2 16.234 9.990 15.821 1.00 0.00 H new ATOM 0 HZ PHE A 2 14.798 11.500 14.465 1.00 0.00 H new ATOM 33 N CYS A 3 17.317 13.446 18.862 1.00 0.00 N ATOM 34 CA CYS A 3 18.041 14.258 17.891 1.00 0.00 C ATOM 35 C CYS A 3 17.560 14.058 16.448 1.00 0.00 C ATOM 36 O CYS A 3 17.754 12.990 15.861 1.00 0.00 O ATOM 37 CB CYS A 3 19.527 13.877 17.926 1.00 0.00 C ATOM 38 SG CYS A 3 20.494 14.475 19.324 1.00 0.00 S ATOM 0 H CYS A 3 17.860 12.641 19.175 1.00 0.00 H new ATOM 0 HA CYS A 3 17.865 15.297 18.171 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.598 12.790 17.906 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.992 14.244 17.011 1.00 0.00 H new ATOM 43 N ASN A 4 17.007 15.102 15.829 1.00 0.00 N ATOM 44 CA ASN A 4 16.825 15.121 14.379 1.00 0.00 C ATOM 45 C ASN A 4 18.180 15.408 13.696 1.00 0.00 C ATOM 46 O ASN A 4 19.156 15.763 14.358 1.00 0.00 O ATOM 47 CB ASN A 4 15.790 16.186 13.981 1.00 0.00 C ATOM 48 CG ASN A 4 14.999 15.695 12.788 1.00 0.00 C ATOM 49 OD1 ASN A 4 15.510 15.636 11.678 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.758 15.331 12.971 1.00 0.00 N ATOM 0 H ASN A 4 16.679 15.941 16.307 1.00 0.00 H new ATOM 0 HA ASN A 4 16.456 14.149 14.052 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.121 16.389 14.817 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.291 17.123 13.739 1.00 0.00 H new ATOM 0 HD21 ASN A 4 13.204 14.993 12.184 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.343 15.385 13.901 1.00 0.00 H new ATOM 57 N LEU A 5 18.231 15.315 12.364 1.00 0.00 N ATOM 58 CA LEU A 5 19.365 15.786 11.573 1.00 0.00 C ATOM 59 C LEU A 5 18.882 16.673 10.422 1.00 0.00 C ATOM 60 O LEU A 5 19.181 17.864 10.432 1.00 0.00 O ATOM 61 CB LEU A 5 20.252 14.607 11.132 1.00 0.00 C ATOM 62 CG LEU A 5 21.759 14.880 11.267 1.00 0.00 C ATOM 63 CD1 LEU A 5 22.187 16.193 10.608 1.00 0.00 C ATOM 64 CD2 LEU A 5 22.227 14.884 12.723 1.00 0.00 C ATOM 0 H LEU A 5 17.482 14.908 11.804 1.00 0.00 H new ATOM 0 HA LEU A 5 20.005 16.417 12.189 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.996 13.730 11.727 1.00 0.00 H new ATOM 0 HB3 LEU A 5 20.028 14.364 10.093 1.00 0.00 H new ATOM 0 HG LEU A 5 22.237 14.053 10.742 1.00 0.00 H new ATOM 0 HD11 LEU A 5 23.261 16.331 10.736 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.949 16.161 9.545 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.656 17.024 11.073 1.00 0.00 H new ATOM 0 HD21 LEU A 5 23.298 15.081 12.760 1.00 0.00 H new ATOM 0 HD22 LEU A 5 21.696 15.660 13.274 1.00 0.00 H new ATOM 0 HD23 LEU A 5 22.021 13.913 13.174 1.00 0.00 H new ATOM 76 N ARG A 6 18.036 16.177 9.505 1.00 0.00 N ATOM 77 CA ARG A 6 17.488 17.004 8.409 1.00 0.00 C ATOM 78 C ARG A 6 16.639 18.163 8.933 1.00 0.00 C ATOM 79 O ARG A 6 16.927 19.316 8.627 1.00 0.00 O ATOM 80 CB ARG A 6 16.699 16.122 7.423 1.00 0.00 C ATOM 81 CG ARG A 6 16.295 16.798 6.099 1.00 0.00 C ATOM 82 CD ARG A 6 17.433 16.853 5.065 1.00 0.00 C ATOM 83 NE ARG A 6 18.513 17.778 5.449 1.00 0.00 N ATOM 84 CZ ARG A 6 18.556 19.081 5.224 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.577 19.791 5.582 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.598 19.750 4.657 1.00 0.00 N ATOM 0 H ARG A 6 17.715 15.209 9.498 1.00 0.00 H new ATOM 0 HA ARG A 6 18.325 17.454 7.875 1.00 0.00 H new ATOM 0 HB2 ARG A 6 17.298 15.241 7.192 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.795 15.771 7.921 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.450 16.260 5.669 1.00 0.00 H new ATOM 0 HG3 ARG A 6 15.955 17.812 6.307 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.847 15.853 4.935 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.026 17.158 4.101 1.00 0.00 H new ATOM 0 HE ARG A 6 19.310 17.372 5.939 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.369 19.347 6.047 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.590 20.794 5.399 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.750 19.270 4.356 1.00 0.00 H new ATOM 0 HH22 ARG A 6 17.694 20.755 4.512 1.00 0.00 H new ATOM 100 N ARG A 7 15.662 17.888 9.807 1.00 0.00 N ATOM 101 CA ARG A 7 14.849 18.931 10.477 1.00 0.00 C ATOM 102 C ARG A 7 15.689 19.803 11.409 1.00 0.00 C ATOM 103 O ARG A 7 15.377 20.979 11.586 1.00 0.00 O ATOM 104 CB ARG A 7 13.670 18.303 11.242 1.00 0.00 C ATOM 105 CG ARG A 7 12.486 19.268 11.425 1.00 0.00 C ATOM 106 CD ARG A 7 11.326 18.629 12.206 1.00 0.00 C ATOM 107 NE ARG A 7 10.580 17.651 11.393 1.00 0.00 N ATOM 108 CZ ARG A 7 9.393 17.138 11.661 1.00 0.00 C ATOM 109 NH1 ARG A 7 8.752 17.334 12.776 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 8.799 16.392 10.785 1.00 0.00 N ATOM 0 H ARG A 7 15.407 16.937 10.075 1.00 0.00 H new ATOM 0 HA ARG A 7 14.452 19.577 9.694 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.329 17.416 10.707 1.00 0.00 H new ATOM 0 HB3 ARG A 7 14.015 17.972 12.221 1.00 0.00 H new ATOM 0 HG2 ARG A 7 12.826 20.161 11.950 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.128 19.590 10.447 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.717 18.136 13.096 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.646 19.410 12.547 1.00 0.00 H new ATOM 0 HE ARG A 7 11.028 17.337 10.532 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.165 17.914 13.506 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.837 16.908 12.920 1.00 0.00 H new ATOM 0 HH21 ARG A 7 9.248 16.201 9.889 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.882 15.995 10.991 1.00 0.00 H new ATOM 124 N CYS A 8 16.767 19.255 11.973 1.00 0.00 N ATOM 125 CA CYS A 8 17.693 20.042 12.791 1.00 0.00 C ATOM 126 C CYS A 8 18.462 21.070 11.929 1.00 0.00 C ATOM 127 O CYS A 8 18.445 22.262 12.227 1.00 0.00 O ATOM 128 CB CYS A 8 18.627 19.131 13.591 1.00 0.00 C ATOM 129 SG CYS A 8 19.751 20.028 14.692 1.00 0.00 S ATOM 0 H CYS A 8 17.020 18.271 11.879 1.00 0.00 H new ATOM 0 HA CYS A 8 17.112 20.613 13.515 1.00 0.00 H new ATOM 0 HB2 CYS A 8 18.027 18.440 14.183 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.215 18.529 12.898 1.00 0.00 H new ATOM 134 N GLU A 9 19.049 20.646 10.803 1.00 0.00 N ATOM 135 CA GLU A 9 19.709 21.513 9.814 1.00 0.00 C ATOM 136 C GLU A 9 18.742 22.545 9.192 1.00 0.00 C ATOM 137 O GLU A 9 19.129 23.701 9.006 1.00 0.00 O ATOM 138 CB GLU A 9 20.371 20.649 8.715 1.00 0.00 C ATOM 139 CG GLU A 9 21.631 19.887 9.182 1.00 0.00 C ATOM 140 CD GLU A 9 22.247 18.952 8.116 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.609 18.662 7.074 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.398 18.488 8.312 1.00 0.00 O1- ATOM 0 H GLU A 9 19.080 19.660 10.545 1.00 0.00 H new ATOM 0 HA GLU A 9 20.477 22.083 10.338 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.641 19.929 8.345 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.639 21.291 7.876 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.385 20.611 9.491 1.00 0.00 H new ATOM 0 HG3 GLU A 9 21.377 19.296 10.062 1.00 0.00 H new ATOM 149 N LEU A 10 17.479 22.179 8.927 1.00 0.00 N ATOM 150 CA LEU A 10 16.424 23.114 8.492 1.00 0.00 C ATOM 151 C LEU A 10 16.094 24.163 9.560 1.00 0.00 C ATOM 152 O LEU A 10 15.892 25.334 9.243 1.00 0.00 O ATOM 153 CB LEU A 10 15.132 22.342 8.150 1.00 0.00 C ATOM 154 CG LEU A 10 15.222 21.500 6.873 1.00 0.00 C ATOM 155 CD1 LEU A 10 14.034 20.542 6.756 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.223 22.381 5.623 1.00 0.00 C ATOM 0 H LEU A 10 17.155 21.215 9.009 1.00 0.00 H new ATOM 0 HA LEU A 10 16.810 23.628 7.612 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.881 21.689 8.985 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.314 23.054 8.045 1.00 0.00 H new ATOM 0 HG LEU A 10 16.155 20.941 6.941 1.00 0.00 H new ATOM 0 HD11 LEU A 10 14.126 19.958 5.840 1.00 0.00 H new ATOM 0 HD12 LEU A 10 14.022 19.870 7.615 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.107 21.114 6.730 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.288 21.752 4.735 1.00 0.00 H new ATOM 0 HD22 LEU A 10 14.303 22.964 5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.079 23.055 5.654 1.00 0.00 H new ATOM 168 N SER A 11 16.058 23.756 10.826 1.00 0.00 N ATOM 169 CA SER A 11 15.812 24.668 11.958 1.00 0.00 C ATOM 170 C SER A 11 16.991 25.633 12.174 1.00 0.00 C ATOM 171 O SER A 11 16.791 26.849 12.223 1.00 0.00 O ATOM 172 CB SER A 11 15.491 23.890 13.243 1.00 0.00 C ATOM 173 OG SER A 11 14.414 22.989 13.021 1.00 0.00 O ATOM 0 H SER A 11 16.198 22.785 11.105 1.00 0.00 H new ATOM 0 HA SER A 11 14.938 25.269 11.706 1.00 0.00 H new ATOM 0 HB2 SER A 11 16.372 23.339 13.572 1.00 0.00 H new ATOM 0 HB3 SER A 11 15.233 24.585 14.042 1.00 0.00 H new ATOM 0 HG SER A 11 14.748 22.184 12.573 1.00 0.00 H new ATOM 179 N CYS A 12 18.228 25.119 12.169 1.00 0.00 N ATOM 180 CA CYS A 12 19.463 25.908 12.280 1.00 0.00 C ATOM 181 C CYS A 12 19.683 26.898 11.118 1.00 0.00 C ATOM 182 O CYS A 12 20.393 27.900 11.280 1.00 0.00 O ATOM 183 CB CYS A 12 20.655 24.946 12.387 1.00 0.00 C ATOM 184 SG CYS A 12 20.785 24.032 13.948 1.00 0.00 S ATOM 0 H CYS A 12 18.402 24.117 12.086 1.00 0.00 H new ATOM 0 HA CYS A 12 19.370 26.523 13.175 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.594 24.227 11.570 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.573 25.516 12.242 1.00 0.00 H new ATOM 189 N ARG A 13 19.012 26.699 9.972 1.00 0.00 N ATOM 190 CA ARG A 13 18.956 27.666 8.862 1.00 0.00 C ATOM 191 C ARG A 13 18.447 29.042 9.307 1.00 0.00 C ATOM 192 O ARG A 13 18.810 30.043 8.696 1.00 0.00 O ATOM 193 CB ARG A 13 18.074 27.086 7.747 1.00 0.00 C ATOM 194 CG ARG A 13 18.333 27.726 6.376 1.00 0.00 C ATOM 195 CD ARG A 13 17.442 27.101 5.298 1.00 0.00 C ATOM 196 NE ARG A 13 16.015 27.374 5.537 1.00 0.00 N ATOM 197 CZ ARG A 13 14.996 26.656 5.105 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.144 25.563 4.412 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 13.779 27.024 5.362 1.00 0.00 N ATOM 0 H ARG A 13 18.483 25.846 9.787 1.00 0.00 H new ATOM 0 HA ARG A 13 19.969 27.825 8.492 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.247 26.012 7.678 1.00 0.00 H new ATOM 0 HB3 ARG A 13 17.026 27.224 8.013 1.00 0.00 H new ATOM 0 HG2 ARG A 13 18.145 28.798 6.431 1.00 0.00 H new ATOM 0 HG3 ARG A 13 19.381 27.599 6.104 1.00 0.00 H new ATOM 0 HD2 ARG A 13 17.727 27.491 4.321 1.00 0.00 H new ATOM 0 HD3 ARG A 13 17.606 26.024 5.272 1.00 0.00 H new ATOM 0 HE ARG A 13 15.792 28.200 6.092 1.00 0.00 H new ATOM 0 HH11 ARG A 13 16.079 25.228 4.181 1.00 0.00 H new ATOM 0 HH12 ARG A 13 14.324 25.042 4.100 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.606 27.873 5.901 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.995 26.465 5.025 1.00 0.00 H new ATOM 213 N SER A 14 17.720 29.133 10.424 1.00 0.00 N ATOM 214 CA SER A 14 17.281 30.398 11.039 1.00 0.00 C ATOM 215 C SER A 14 18.433 31.370 11.365 1.00 0.00 C ATOM 216 O SER A 14 18.201 32.580 11.401 1.00 0.00 O ATOM 217 CB SER A 14 16.460 30.118 12.305 1.00 0.00 C ATOM 218 OG SER A 14 15.412 29.201 12.021 1.00 0.00 O ATOM 0 H SER A 14 17.410 28.311 10.942 1.00 0.00 H new ATOM 0 HA SER A 14 16.664 30.895 10.290 1.00 0.00 H new ATOM 0 HB2 SER A 14 17.106 29.712 13.083 1.00 0.00 H new ATOM 0 HB3 SER A 14 16.043 31.049 12.690 1.00 0.00 H new ATOM 0 HG SER A 14 15.764 28.286 12.039 1.00 0.00 H new ATOM 224 N LEU A 15 19.682 30.889 11.516 1.00 0.00 N ATOM 225 CA LEU A 15 20.907 31.704 11.631 1.00 0.00 C ATOM 226 C LEU A 15 21.935 31.404 10.517 1.00 0.00 C ATOM 227 O LEU A 15 23.087 31.831 10.598 1.00 0.00 O ATOM 228 CB LEU A 15 21.499 31.492 13.037 1.00 0.00 C ATOM 229 CG LEU A 15 20.676 32.140 14.160 1.00 0.00 C ATOM 230 CD1 LEU A 15 21.142 31.607 15.517 1.00 0.00 C ATOM 231 CD2 LEU A 15 20.834 33.662 14.158 1.00 0.00 C ATOM 0 H LEU A 15 19.872 29.888 11.563 1.00 0.00 H new ATOM 0 HA LEU A 15 20.646 32.754 11.496 1.00 0.00 H new ATOM 0 HB2 LEU A 15 21.580 30.422 13.229 1.00 0.00 H new ATOM 0 HB3 LEU A 15 22.511 31.897 13.060 1.00 0.00 H new ATOM 0 HG LEU A 15 19.629 31.891 13.989 1.00 0.00 H new ATOM 0 HD11 LEU A 15 20.555 32.070 16.311 1.00 0.00 H new ATOM 0 HD12 LEU A 15 21.007 30.526 15.549 1.00 0.00 H new ATOM 0 HD13 LEU A 15 22.196 31.845 15.659 1.00 0.00 H new ATOM 0 HD21 LEU A 15 20.239 34.091 14.965 1.00 0.00 H new ATOM 0 HD22 LEU A 15 21.883 33.919 14.305 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.493 34.062 13.203 1.00 0.00 H new ATOM 243 N GLY A 16 21.535 30.648 9.493 1.00 0.00 N ATOM 244 CA GLY A 16 22.416 30.149 8.428 1.00 0.00 C ATOM 245 C GLY A 16 23.388 29.055 8.889 1.00 0.00 C ATOM 246 O GLY A 16 24.479 28.919 8.339 1.00 0.00 O ATOM 0 H GLY A 16 20.565 30.357 9.376 1.00 0.00 H new ATOM 0 HA2 GLY A 16 21.803 29.758 7.616 1.00 0.00 H new ATOM 0 HA3 GLY A 16 22.989 30.983 8.023 1.00 0.00 H new ATOM 250 N LEU A 17 23.050 28.320 9.952 1.00 0.00 N ATOM 251 CA LEU A 17 23.887 27.275 10.553 1.00 0.00 C ATOM 252 C LEU A 17 23.482 25.879 10.065 1.00 0.00 C ATOM 253 O LEU A 17 22.419 25.690 9.475 1.00 0.00 O ATOM 254 CB LEU A 17 23.766 27.322 12.096 1.00 0.00 C ATOM 255 CG LEU A 17 24.019 28.677 12.749 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.638 28.718 14.227 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.486 29.050 12.649 1.00 0.00 C ATOM 0 H LEU A 17 22.159 28.439 10.434 1.00 0.00 H new ATOM 0 HA LEU A 17 24.917 27.465 10.250 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.765 26.990 12.372 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.468 26.602 12.517 1.00 0.00 H new ATOM 0 HG LEU A 17 23.388 29.381 12.207 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.844 29.710 14.628 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.576 28.496 14.335 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.221 27.977 14.774 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.648 30.020 13.120 1.00 0.00 H new ATOM 0 HD22 LEU A 17 26.089 28.296 13.155 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.777 29.103 11.600 1.00 0.00 H new ATOM 269 N LEU A 18 24.329 24.901 10.369 1.00 0.00 N ATOM 270 CA LEU A 18 24.005 23.474 10.290 1.00 0.00 C ATOM 271 C LEU A 18 23.833 22.955 11.727 1.00 0.00 C ATOM 272 O LEU A 18 24.079 23.698 12.680 1.00 0.00 O ATOM 273 CB LEU A 18 25.051 22.715 9.453 1.00 0.00 C ATOM 274 CG LEU A 18 24.978 23.030 7.945 1.00 0.00 C ATOM 275 CD1 LEU A 18 26.102 22.303 7.206 1.00 0.00 C ATOM 276 CD2 LEU A 18 23.660 22.592 7.300 1.00 0.00 C ATOM 0 H LEU A 18 25.282 25.079 10.685 1.00 0.00 H new ATOM 0 HA LEU A 18 23.067 23.304 9.761 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.047 22.962 9.820 1.00 0.00 H new ATOM 0 HB3 LEU A 18 24.914 21.644 9.599 1.00 0.00 H new ATOM 0 HG LEU A 18 25.066 24.113 7.863 1.00 0.00 H new ATOM 0 HD11 LEU A 18 26.044 22.530 6.142 1.00 0.00 H new ATOM 0 HD12 LEU A 18 27.066 22.632 7.595 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.999 21.228 7.354 1.00 0.00 H new ATOM 0 HD21 LEU A 18 23.673 22.842 6.239 1.00 0.00 H new ATOM 0 HD22 LEU A 18 23.538 21.515 7.417 1.00 0.00 H new ATOM 0 HD23 LEU A 18 22.830 23.106 7.784 1.00 0.00 H new ATOM 288 N GLY A 19 23.374 21.716 11.897 1.00 0.00 N ATOM 289 CA GLY A 19 22.936 21.175 13.190 1.00 0.00 C ATOM 290 C GLY A 19 23.451 19.766 13.457 1.00 0.00 C ATOM 291 O GLY A 19 23.500 18.943 12.541 1.00 0.00 O ATOM 0 H GLY A 19 23.293 21.047 11.131 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.276 21.836 13.987 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.847 21.169 13.224 1.00 0.00 H new ATOM 295 N LYS A 20 23.880 19.513 14.700 1.00 0.00 N ATOM 296 CA LYS A 20 24.540 18.277 15.146 1.00 0.00 C ATOM 297 C LYS A 20 24.096 17.876 16.558 1.00 0.00 C ATOM 298 O LYS A 20 23.829 18.728 17.405 1.00 0.00 O ATOM 299 CB LYS A 20 26.064 18.456 15.063 1.00 0.00 C ATOM 300 CG LYS A 20 26.528 18.647 13.608 1.00 0.00 C ATOM 301 CD LYS A 20 28.038 18.817 13.549 1.00 0.00 C ATOM 302 CE LYS A 20 28.494 18.961 12.094 1.00 0.00 C ATOM 303 NZ LYS A 20 29.965 19.071 11.997 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.773 20.191 15.454 1.00 0.00 H new ATOM 0 HA LYS A 20 24.243 17.462 14.486 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.364 19.319 15.658 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.558 17.585 15.493 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.229 17.787 13.009 1.00 0.00 H new ATOM 0 HG3 LYS A 20 26.040 19.521 13.176 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.336 19.696 14.120 1.00 0.00 H new ATOM 0 HD3 LYS A 20 28.527 17.958 14.008 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.153 18.101 11.518 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.032 19.844 11.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.241 19.167 10.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.286 19.906 12.527 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.404 18.217 12.397 1.00 0.00 H new ATOM 317 N CYS A 21 23.995 16.574 16.800 1.00 0.00 N ATOM 318 CA CYS A 21 23.477 15.972 18.031 1.00 0.00 C ATOM 319 C CYS A 21 24.456 16.031 19.227 1.00 0.00 C ATOM 320 O CYS A 21 25.674 16.115 19.054 1.00 0.00 O ATOM 321 CB CYS A 21 23.076 14.527 17.705 1.00 0.00 C ATOM 322 SG CYS A 21 22.293 13.568 19.037 1.00 0.00 S ATOM 0 H CYS A 21 24.284 15.875 16.115 1.00 0.00 H new ATOM 0 HA CYS A 21 22.618 16.555 18.362 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.393 14.548 16.856 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.969 13.992 17.382 1.00 0.00 H new ATOM 327 N ILE A 22 23.897 15.949 20.437 1.00 0.00 N ATOM 328 CA ILE A 22 24.560 15.738 21.731 1.00 0.00 C ATOM 329 C ILE A 22 23.671 14.784 22.549 1.00 0.00 C ATOM 330 O ILE A 22 22.858 15.211 23.378 1.00 0.00 O ATOM 331 CB ILE A 22 24.827 17.062 22.488 1.00 0.00 C ATOM 332 CG1 ILE A 22 25.490 18.137 21.602 1.00 0.00 C ATOM 333 CG2 ILE A 22 25.691 16.765 23.733 1.00 0.00 C ATOM 334 CD1 ILE A 22 25.875 19.418 22.350 1.00 0.00 C ATOM 0 H ILE A 22 22.887 16.035 20.548 1.00 0.00 H new ATOM 0 HA ILE A 22 25.546 15.302 21.570 1.00 0.00 H new ATOM 0 HB ILE A 22 23.865 17.475 22.791 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.384 17.714 21.145 1.00 0.00 H new ATOM 0 HG13 ILE A 22 24.809 18.394 20.791 1.00 0.00 H new ATOM 0 HG21 ILE A 22 25.884 17.693 24.272 1.00 0.00 H new ATOM 0 HG22 ILE A 22 25.163 16.070 24.385 1.00 0.00 H new ATOM 0 HG23 ILE A 22 26.637 16.323 23.422 1.00 0.00 H new ATOM 0 HD11 ILE A 22 26.335 20.121 21.655 1.00 0.00 H new ATOM 0 HD12 ILE A 22 24.982 19.868 22.784 1.00 0.00 H new ATOM 0 HD13 ILE A 22 26.583 19.177 23.143 1.00 0.00 H new ATOM 346 N GLY A 23 23.758 13.488 22.236 1.00 0.00 N ATOM 347 CA GLY A 23 23.009 12.354 22.809 1.00 0.00 C ATOM 348 C GLY A 23 21.508 12.333 22.482 1.00 0.00 C ATOM 349 O GLY A 23 20.981 11.367 21.920 1.00 0.00 O ATOM 0 H GLY A 23 24.407 13.173 21.515 1.00 0.00 H new ATOM 0 HA2 GLY A 23 23.456 11.426 22.452 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.129 12.370 23.892 1.00 0.00 H new ATOM 353 N GLU A 24 20.829 13.424 22.823 1.00 0.00 N ATOM 354 CA GLU A 24 19.380 13.632 22.697 1.00 0.00 C ATOM 355 C GLU A 24 18.966 15.075 22.351 1.00 0.00 C ATOM 356 O GLU A 24 17.798 15.317 22.051 1.00 0.00 O ATOM 357 CB GLU A 24 18.692 13.152 23.982 1.00 0.00 C ATOM 358 CG GLU A 24 19.004 13.954 25.257 1.00 0.00 C ATOM 359 CD GLU A 24 18.065 13.581 26.416 1.00 0.00 C ATOM 360 OE1 GLU A 24 17.250 12.637 26.291 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.135 14.232 27.488 1.00 0.00 O1- ATOM 0 H GLU A 24 21.298 14.238 23.219 1.00 0.00 H new ATOM 0 HA GLU A 24 19.051 13.042 21.842 1.00 0.00 H new ATOM 0 HB2 GLU A 24 17.614 13.169 23.821 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.972 12.113 24.153 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.037 13.774 25.555 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.914 15.020 25.046 1.00 0.00 H new ATOM 368 N GLU A 25 19.902 16.029 22.362 1.00 0.00 N ATOM 369 CA GLU A 25 19.681 17.440 22.018 1.00 0.00 C ATOM 370 C GLU A 25 20.406 17.778 20.709 1.00 0.00 C ATOM 371 O GLU A 25 21.597 17.495 20.601 1.00 0.00 O ATOM 372 CB GLU A 25 20.206 18.300 23.178 1.00 0.00 C ATOM 373 CG GLU A 25 19.976 19.812 23.046 1.00 0.00 C ATOM 374 CD GLU A 25 18.530 20.249 23.317 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.826 19.646 24.169 1.00 0.00 O ATOM 376 OE2 GLU A 25 18.078 21.234 22.687 1.00 0.00 O1- ATOM 0 H GLU A 25 20.870 15.835 22.620 1.00 0.00 H new ATOM 0 HA GLU A 25 18.620 17.639 21.869 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.735 17.959 24.100 1.00 0.00 H new ATOM 0 HB3 GLU A 25 21.276 18.122 23.282 1.00 0.00 H new ATOM 0 HG2 GLU A 25 20.638 20.332 23.739 1.00 0.00 H new ATOM 0 HG3 GLU A 25 20.257 20.126 22.041 1.00 0.00 H new ATOM 383 N CYS A 26 19.738 18.389 19.725 1.00 0.00 N ATOM 384 CA CYS A 26 20.409 18.847 18.498 1.00 0.00 C ATOM 385 C CYS A 26 20.719 20.352 18.541 1.00 0.00 C ATOM 386 O CYS A 26 19.844 21.179 18.821 1.00 0.00 O ATOM 387 CB CYS A 26 19.638 18.394 17.255 1.00 0.00 C ATOM 388 SG CYS A 26 20.628 18.532 15.744 1.00 0.00 S ATOM 0 H CYS A 26 18.736 18.579 19.751 1.00 0.00 H new ATOM 0 HA CYS A 26 21.386 18.368 18.434 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.319 17.360 17.385 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.735 18.995 17.151 1.00 0.00 H new ATOM 393 N LYS A 27 21.981 20.715 18.291 1.00 0.00 N ATOM 394 CA LYS A 27 22.552 22.058 18.487 1.00 0.00 C ATOM 395 C LYS A 27 23.329 22.540 17.263 1.00 0.00 C ATOM 396 O LYS A 27 23.950 21.743 16.555 1.00 0.00 O ATOM 397 CB LYS A 27 23.412 22.044 19.764 1.00 0.00 C ATOM 398 CG LYS A 27 22.521 22.265 20.993 1.00 0.00 C ATOM 399 CD LYS A 27 23.244 21.990 22.312 1.00 0.00 C ATOM 400 CE LYS A 27 22.472 22.651 23.454 1.00 0.00 C ATOM 401 NZ LYS A 27 23.068 22.344 24.770 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.667 20.052 17.930 1.00 0.00 H new ATOM 0 HA LYS A 27 21.744 22.779 18.612 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.936 21.092 19.850 1.00 0.00 H new ATOM 0 HB3 LYS A 27 24.172 22.823 19.710 1.00 0.00 H new ATOM 0 HG2 LYS A 27 22.158 23.293 20.992 1.00 0.00 H new ATOM 0 HG3 LYS A 27 21.647 21.618 20.922 1.00 0.00 H new ATOM 0 HD2 LYS A 27 23.320 20.916 22.482 1.00 0.00 H new ATOM 0 HD3 LYS A 27 24.261 22.379 22.271 1.00 0.00 H new ATOM 0 HE2 LYS A 27 22.457 23.731 23.305 1.00 0.00 H new ATOM 0 HE3 LYS A 27 21.436 22.312 23.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 22.516 22.810 25.518 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 23.060 21.315 24.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 24.048 22.690 24.796 1.00 0.00 H new ATOM 415 N CYS A 28 23.263 23.842 17.003 1.00 0.00 N ATOM 416 CA CYS A 28 23.751 24.445 15.765 1.00 0.00 C ATOM 417 C CYS A 28 25.259 24.755 15.782 1.00 0.00 C ATOM 418 O CYS A 28 25.862 24.899 16.854 1.00 0.00 O ATOM 419 CB CYS A 28 22.933 25.695 15.439 1.00 0.00 C ATOM 420 SG CYS A 28 21.132 25.459 15.370 1.00 0.00 S ATOM 0 H CYS A 28 22.864 24.518 17.654 1.00 0.00 H new ATOM 0 HA CYS A 28 23.616 23.704 14.977 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.153 26.457 16.187 1.00 0.00 H new ATOM 0 HB3 CYS A 28 23.267 26.086 14.478 1.00 0.00 H new ATOM 425 N VAL A 29 25.861 24.908 14.595 1.00 0.00 N ATOM 426 CA VAL A 29 27.314 25.087 14.419 1.00 0.00 C ATOM 427 C VAL A 29 27.677 26.076 13.295 1.00 0.00 C ATOM 428 O VAL A 29 27.034 26.066 12.238 1.00 0.00 O ATOM 429 CB VAL A 29 28.046 23.750 14.168 1.00 0.00 C ATOM 430 CG1 VAL A 29 28.063 22.859 15.413 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.500 22.929 12.988 1.00 0.00 C ATOM 0 H VAL A 29 25.347 24.911 13.714 1.00 0.00 H new ATOM 0 HA VAL A 29 27.652 25.509 15.365 1.00 0.00 H new ATOM 0 HB VAL A 29 29.059 24.060 13.910 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.588 21.930 15.189 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.573 23.378 16.225 1.00 0.00 H new ATOM 0 HG13 VAL A 29 27.040 22.634 15.713 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.075 22.008 12.888 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.453 22.685 13.168 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.584 23.511 12.070 1.00 0.00 H new ATOM 441 N PRO A 30 28.739 26.894 13.468 1.00 0.00 N ATOM 442 CA PRO A 30 29.240 27.841 12.458 1.00 0.00 C ATOM 443 C PRO A 30 30.069 27.165 11.352 1.00 0.00 C ATOM 444 O PRO A 30 30.515 27.813 10.400 1.00 0.00 O ATOM 445 CB PRO A 30 30.092 28.826 13.265 1.00 0.00 C ATOM 446 CG PRO A 30 30.710 27.947 14.349 1.00 0.00 C ATOM 447 CD PRO A 30 29.607 26.928 14.644 1.00 0.00 C ATOM 0 HA PRO A 30 28.420 28.319 11.921 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.855 29.299 12.647 1.00 0.00 H new ATOM 0 HB3 PRO A 30 29.487 29.626 13.692 1.00 0.00 H new ATOM 0 HG2 PRO A 30 31.623 27.463 14.003 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.972 28.525 15.235 1.00 0.00 H new ATOM 0 HD2 PRO A 30 30.032 25.944 14.839 1.00 0.00 H new ATOM 0 HD3 PRO A 30 29.044 27.214 15.532 1.00 0.00 H new ATOM 455 N HIS A 31 30.300 25.856 11.484 1.00 0.00 N ATOM 456 CA HIS A 31 31.135 25.029 10.604 1.00 0.00 C ATOM 457 C HIS A 31 30.556 24.824 9.209 1.00 0.00 C ATOM 458 O HIS A 31 31.339 24.962 8.242 1.00 0.00 O ATOM 459 CB HIS A 31 31.457 23.709 11.303 1.00 0.00 C ATOM 460 CG HIS A 31 32.247 23.922 12.562 1.00 0.00 C ATOM 461 ND1 HIS A 31 31.732 23.883 13.858 1.00 0.00 N ATOM 462 CD2 HIS A 31 33.537 24.359 12.614 1.00 0.00 C ATOM 463 CE1 HIS A 31 32.735 24.278 14.658 1.00 0.00 C ATOM 464 NE2 HIS A 31 33.838 24.556 13.942 1.00 0.00 N ATOM 465 OXT HIS A 31 29.355 24.498 9.079 1.00 0.00 O1- ATOM 0 H HIS A 31 29.890 25.316 12.246 1.00 0.00 H new ATOM 0 HA HIS A 31 32.061 25.575 10.426 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.530 23.188 11.540 1.00 0.00 H new ATOM 0 HB3 HIS A 31 32.020 23.067 10.625 1.00 0.00 H new ATOM 0 HD2 HIS A 31 34.196 24.520 11.774 1.00 0.00 H new ATOM 0 HE1 HIS A 31 32.665 24.361 15.733 1.00 0.00 H new ATOM 0 HE2 HIS A 31 34.737 24.859 14.316 1.00 0.00 H new TER 473 HIS A 31