USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 222 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 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 67:sc= 1.24 USER MOD Single : A 14 SER OG : rot 66:sc= 0.246 USER MOD Single : A 20 LYS NZ :NH3+ 174:sc= 1.21 (180deg=1.1) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 31.454 23.731 15.585 1.00 0.00 N ATOM 34 CA CYS A 3 30.301 23.674 16.489 1.00 0.00 C ATOM 35 C CYS A 3 29.073 24.347 15.846 1.00 0.00 C ATOM 36 O CYS A 3 29.198 25.405 15.225 1.00 0.00 O ATOM 37 CB CYS A 3 30.661 24.352 17.823 1.00 0.00 C ATOM 38 SG CYS A 3 29.349 24.327 19.081 1.00 0.00 S ATOM 0 HA CYS A 3 30.047 22.631 16.679 1.00 0.00 H new ATOM 0 HB2 CYS A 3 31.545 23.864 18.233 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.932 25.389 17.624 1.00 0.00 H new ATOM 43 N ASN A 4 27.882 23.760 16.005 1.00 0.00 N ATOM 44 CA ASN A 4 26.612 24.335 15.540 1.00 0.00 C ATOM 45 C ASN A 4 25.773 24.791 16.742 1.00 0.00 C ATOM 46 O ASN A 4 24.817 24.121 17.152 1.00 0.00 O ATOM 47 CB ASN A 4 25.882 23.362 14.592 1.00 0.00 C ATOM 48 CG ASN A 4 26.745 22.840 13.456 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.916 21.642 13.267 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.352 23.706 12.687 1.00 0.00 N ATOM 0 H ASN A 4 27.770 22.858 16.467 1.00 0.00 H new ATOM 0 HA ASN A 4 26.804 25.227 14.944 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.512 22.516 15.171 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.012 23.866 14.171 1.00 0.00 H new ATOM 0 HD21 ASN A 4 27.962 23.382 11.937 1.00 0.00 H new ATOM 0 HD22 ASN A 4 27.215 24.706 12.837 1.00 0.00 H new ATOM 57 N LEU A 5 26.188 25.903 17.358 1.00 0.00 N ATOM 58 CA LEU A 5 25.666 26.357 18.651 1.00 0.00 C ATOM 59 C LEU A 5 24.192 26.791 18.600 1.00 0.00 C ATOM 60 O LEU A 5 23.442 26.396 19.484 1.00 0.00 O ATOM 61 CB LEU A 5 26.598 27.437 19.226 1.00 0.00 C ATOM 62 CG LEU A 5 26.218 27.937 20.634 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.210 26.817 21.675 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.225 28.993 21.089 1.00 0.00 C ATOM 0 H LEU A 5 26.902 26.519 16.969 1.00 0.00 H new ATOM 0 HA LEU A 5 25.662 25.507 19.333 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.613 27.041 19.258 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.609 28.288 18.545 1.00 0.00 H new ATOM 0 HG LEU A 5 25.211 28.347 20.561 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.936 27.226 22.647 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.486 26.055 21.385 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.202 26.370 21.736 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.957 29.347 22.084 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.223 28.556 21.116 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.214 29.830 20.391 1.00 0.00 H new ATOM 76 N ARG A 6 23.729 27.492 17.555 1.00 0.00 N ATOM 77 CA ARG A 6 22.299 27.836 17.387 1.00 0.00 C ATOM 78 C ARG A 6 21.416 26.590 17.245 1.00 0.00 C ATOM 79 O ARG A 6 20.407 26.480 17.942 1.00 0.00 O ATOM 80 CB ARG A 6 22.095 28.778 16.186 1.00 0.00 C ATOM 81 CG ARG A 6 22.519 30.232 16.454 1.00 0.00 C ATOM 82 CD ARG A 6 22.080 31.182 15.327 1.00 0.00 C ATOM 83 NE ARG A 6 22.707 30.874 14.027 1.00 0.00 N ATOM 84 CZ ARG A 6 22.419 31.442 12.868 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.533 32.379 12.722 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.013 31.087 11.771 1.00 0.00 N ATOM 0 H ARG A 6 24.326 27.837 16.804 1.00 0.00 H new ATOM 0 HA ARG A 6 21.991 28.354 18.295 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.661 28.396 15.337 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.043 28.764 15.900 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.088 30.566 17.398 1.00 0.00 H new ATOM 0 HG3 ARG A 6 23.602 30.278 16.565 1.00 0.00 H new ATOM 0 HD2 ARG A 6 20.996 31.132 15.221 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.326 32.206 15.608 1.00 0.00 H new ATOM 0 HE ARG A 6 23.431 30.155 14.022 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.012 32.718 13.530 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.358 32.776 11.799 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.721 30.353 11.789 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.772 31.542 10.890 1.00 0.00 H new ATOM 100 N ARG A 7 21.810 25.616 16.409 1.00 0.00 N ATOM 101 CA ARG A 7 21.093 24.327 16.268 1.00 0.00 C ATOM 102 C ARG A 7 21.082 23.541 17.585 1.00 0.00 C ATOM 103 O ARG A 7 20.076 22.913 17.917 1.00 0.00 O ATOM 104 CB ARG A 7 21.716 23.503 15.118 1.00 0.00 C ATOM 105 CG ARG A 7 21.016 22.163 14.802 1.00 0.00 C ATOM 106 CD ARG A 7 19.481 22.175 14.659 1.00 0.00 C ATOM 107 NE ARG A 7 18.979 22.950 13.505 1.00 0.00 N ATOM 108 CZ ARG A 7 17.698 23.187 13.258 1.00 0.00 C ATOM 109 NH1 ARG A 7 16.724 22.755 14.006 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 17.315 23.895 12.241 1.00 0.00 N ATOM 0 H ARG A 7 22.632 25.694 15.811 1.00 0.00 H new ATOM 0 HA ARG A 7 20.052 24.535 16.020 1.00 0.00 H new ATOM 0 HB2 ARG A 7 21.716 24.114 14.215 1.00 0.00 H new ATOM 0 HB3 ARG A 7 22.758 23.299 15.364 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.437 21.775 13.874 1.00 0.00 H new ATOM 0 HG3 ARG A 7 21.274 21.455 15.590 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.129 21.147 14.571 1.00 0.00 H new ATOM 0 HD3 ARG A 7 19.047 22.584 15.571 1.00 0.00 H new ATOM 0 HE ARG A 7 19.666 23.329 12.853 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.927 22.199 14.837 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.758 22.972 13.761 1.00 0.00 H new ATOM 0 HH21 ARG A 7 18.007 24.288 11.603 1.00 0.00 H new ATOM 0 HH22 ARG A 7 16.321 24.059 12.079 1.00 0.00 H new ATOM 124 N CYS A 8 22.169 23.613 18.351 1.00 0.00 N ATOM 125 CA CYS A 8 22.281 23.012 19.676 1.00 0.00 C ATOM 126 C CYS A 8 21.353 23.701 20.688 1.00 0.00 C ATOM 127 O CYS A 8 20.485 23.042 21.250 1.00 0.00 O ATOM 128 CB CYS A 8 23.743 23.079 20.116 1.00 0.00 C ATOM 129 SG CYS A 8 24.154 22.286 21.683 1.00 0.00 S ATOM 0 H CYS A 8 23.015 24.102 18.060 1.00 0.00 H new ATOM 0 HA CYS A 8 21.963 21.970 19.631 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.354 22.627 19.335 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.032 24.128 20.180 1.00 0.00 H new ATOM 134 N GLU A 9 21.461 25.025 20.857 1.00 0.00 N ATOM 135 CA GLU A 9 20.620 25.823 21.751 1.00 0.00 C ATOM 136 C GLU A 9 19.134 25.570 21.506 1.00 0.00 C ATOM 137 O GLU A 9 18.426 25.242 22.454 1.00 0.00 O ATOM 138 CB GLU A 9 20.888 27.329 21.576 1.00 0.00 C ATOM 139 CG GLU A 9 22.107 27.841 22.351 1.00 0.00 C ATOM 140 CD GLU A 9 22.240 29.372 22.253 1.00 0.00 C ATOM 141 OE1 GLU A 9 23.385 29.877 22.210 1.00 0.00 O ATOM 142 OE2 GLU A 9 21.215 30.100 22.192 1.00 0.00 O1- ATOM 0 H GLU A 9 22.156 25.584 20.361 1.00 0.00 H new ATOM 0 HA GLU A 9 20.877 25.517 22.765 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.029 27.541 20.516 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.007 27.884 21.898 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.022 27.549 23.398 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.010 27.371 21.961 1.00 0.00 H new ATOM 149 N LEU A 10 18.661 25.652 20.257 1.00 0.00 N ATOM 150 CA LEU A 10 17.233 25.478 19.978 1.00 0.00 C ATOM 151 C LEU A 10 16.761 24.026 20.213 1.00 0.00 C ATOM 152 O LEU A 10 15.618 23.823 20.625 1.00 0.00 O ATOM 153 CB LEU A 10 16.886 26.096 18.607 1.00 0.00 C ATOM 154 CG LEU A 10 16.973 25.183 17.371 1.00 0.00 C ATOM 155 CD1 LEU A 10 15.622 24.520 17.094 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.343 25.994 16.128 1.00 0.00 C ATOM 0 H LEU A 10 19.237 25.835 19.435 1.00 0.00 H new ATOM 0 HA LEU A 10 16.643 26.037 20.704 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.871 26.490 18.663 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.549 26.946 18.444 1.00 0.00 H new ATOM 0 HG LEU A 10 17.734 24.430 17.579 1.00 0.00 H new ATOM 0 HD11 LEU A 10 15.705 23.879 16.216 1.00 0.00 H new ATOM 0 HD12 LEU A 10 15.328 23.920 17.955 1.00 0.00 H new ATOM 0 HD13 LEU A 10 14.870 25.288 16.913 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.400 25.331 15.265 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.584 26.756 15.951 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.310 26.474 16.281 1.00 0.00 H new ATOM 168 N SER A 11 17.647 23.030 20.054 1.00 0.00 N ATOM 169 CA SER A 11 17.379 21.625 20.419 1.00 0.00 C ATOM 170 C SER A 11 17.341 21.411 21.940 1.00 0.00 C ATOM 171 O SER A 11 16.485 20.678 22.436 1.00 0.00 O ATOM 172 CB SER A 11 18.424 20.677 19.806 1.00 0.00 C ATOM 173 OG SER A 11 18.509 20.834 18.398 1.00 0.00 O ATOM 0 H SER A 11 18.579 23.176 19.665 1.00 0.00 H new ATOM 0 HA SER A 11 16.394 21.394 20.014 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.399 20.870 20.254 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.164 19.645 20.043 1.00 0.00 H new ATOM 0 HG SER A 11 18.874 21.719 18.189 1.00 0.00 H new ATOM 179 N CYS A 12 18.224 22.064 22.699 1.00 0.00 N ATOM 180 CA CYS A 12 18.255 22.006 24.166 1.00 0.00 C ATOM 181 C CYS A 12 17.086 22.788 24.795 1.00 0.00 C ATOM 182 O CYS A 12 16.495 22.354 25.786 1.00 0.00 O ATOM 183 CB CYS A 12 19.611 22.536 24.656 1.00 0.00 C ATOM 184 SG CYS A 12 21.075 21.685 24.000 1.00 0.00 S ATOM 0 H CYS A 12 18.952 22.660 22.306 1.00 0.00 H new ATOM 0 HA CYS A 12 18.135 20.970 24.482 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.682 23.593 24.398 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.634 22.472 25.744 1.00 0.00 H new ATOM 189 N ARG A 13 16.683 23.910 24.180 1.00 0.00 N ATOM 190 CA ARG A 13 15.541 24.751 24.570 1.00 0.00 C ATOM 191 C ARG A 13 14.209 24.009 24.429 1.00 0.00 C ATOM 192 O ARG A 13 13.314 24.233 25.241 1.00 0.00 O ATOM 193 CB ARG A 13 15.626 26.029 23.722 1.00 0.00 C ATOM 194 CG ARG A 13 14.665 27.162 24.109 1.00 0.00 C ATOM 195 CD ARG A 13 14.938 28.396 23.232 1.00 0.00 C ATOM 196 NE ARG A 13 14.646 28.104 21.819 1.00 0.00 N ATOM 197 CZ ARG A 13 14.666 28.923 20.788 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.134 30.131 20.841 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 14.194 28.489 19.662 1.00 0.00 N ATOM 0 H ARG A 13 17.167 24.273 23.359 1.00 0.00 H new ATOM 0 HA ARG A 13 15.585 25.012 25.627 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.646 26.410 23.777 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.441 25.763 22.681 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.633 26.835 23.983 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.792 27.416 25.161 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.325 29.232 23.570 1.00 0.00 H new ATOM 0 HD3 ARG A 13 15.979 28.701 23.338 1.00 0.00 H new ATOM 0 HE ARG A 13 14.394 27.138 21.611 1.00 0.00 H new ATOM 0 HH11 ARG A 13 15.514 30.493 21.716 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.123 30.719 20.008 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.823 27.541 19.596 1.00 0.00 H new ATOM 0 HH22 ARG A 13 14.193 29.095 18.842 1.00 0.00 H new ATOM 213 N SER A 14 14.111 23.051 23.500 1.00 0.00 N ATOM 214 CA SER A 14 12.979 22.108 23.423 1.00 0.00 C ATOM 215 C SER A 14 12.828 21.254 24.692 1.00 0.00 C ATOM 216 O SER A 14 11.706 20.896 25.055 1.00 0.00 O ATOM 217 CB SER A 14 13.142 21.154 22.231 1.00 0.00 C ATOM 218 OG SER A 14 13.332 21.851 21.018 1.00 0.00 O ATOM 0 H SER A 14 14.815 22.904 22.776 1.00 0.00 H new ATOM 0 HA SER A 14 12.089 22.726 23.306 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.992 20.495 22.408 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.259 20.520 22.150 1.00 0.00 H new ATOM 0 HG SER A 14 14.184 22.335 21.049 1.00 0.00 H new ATOM 224 N LEU A 15 13.940 20.964 25.387 1.00 0.00 N ATOM 225 CA LEU A 15 14.008 20.226 26.656 1.00 0.00 C ATOM 226 C LEU A 15 13.958 21.144 27.900 1.00 0.00 C ATOM 227 O LEU A 15 13.665 20.669 29.003 1.00 0.00 O ATOM 228 CB LEU A 15 15.305 19.384 26.704 1.00 0.00 C ATOM 229 CG LEU A 15 15.631 18.535 25.461 1.00 0.00 C ATOM 230 CD1 LEU A 15 16.975 17.829 25.654 1.00 0.00 C ATOM 231 CD2 LEU A 15 14.564 17.478 25.190 1.00 0.00 C ATOM 0 H LEU A 15 14.862 21.253 25.061 1.00 0.00 H new ATOM 0 HA LEU A 15 13.126 19.586 26.689 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.142 20.060 26.882 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.245 18.717 27.564 1.00 0.00 H new ATOM 0 HG LEU A 15 15.668 19.214 24.609 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.201 17.230 24.772 1.00 0.00 H new ATOM 0 HD12 LEU A 15 17.759 18.572 25.798 1.00 0.00 H new ATOM 0 HD13 LEU A 15 16.923 17.181 26.529 1.00 0.00 H new ATOM 0 HD21 LEU A 15 14.837 16.904 24.304 1.00 0.00 H new ATOM 0 HD22 LEU A 15 14.489 16.809 26.047 1.00 0.00 H new ATOM 0 HD23 LEU A 15 13.603 17.965 25.025 1.00 0.00 H new ATOM 243 N GLY A 16 14.247 22.437 27.740 1.00 0.00 N ATOM 244 CA GLY A 16 14.247 23.448 28.808 1.00 0.00 C ATOM 245 C GLY A 16 15.623 23.808 29.397 1.00 0.00 C ATOM 246 O GLY A 16 15.698 24.328 30.516 1.00 0.00 O ATOM 0 H GLY A 16 14.497 22.827 26.831 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.791 24.358 28.419 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.609 23.093 29.617 1.00 0.00 H new ATOM 250 N LEU A 17 16.715 23.555 28.661 1.00 0.00 N ATOM 251 CA LEU A 17 18.098 23.866 29.033 1.00 0.00 C ATOM 252 C LEU A 17 18.840 24.588 27.892 1.00 0.00 C ATOM 253 O LEU A 17 18.378 24.609 26.756 1.00 0.00 O ATOM 254 CB LEU A 17 18.819 22.604 29.559 1.00 0.00 C ATOM 255 CG LEU A 17 18.466 21.214 28.988 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.582 20.236 29.358 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.209 20.582 29.591 1.00 0.00 C ATOM 0 H LEU A 17 16.652 23.107 27.747 1.00 0.00 H new ATOM 0 HA LEU A 17 18.092 24.575 29.861 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.888 22.755 29.406 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.654 22.563 30.636 1.00 0.00 H new ATOM 0 HG LEU A 17 18.320 21.375 27.920 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.347 19.248 28.961 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.525 20.582 28.934 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.671 20.179 30.443 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.036 19.608 29.133 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.343 20.459 30.666 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.351 21.228 29.405 1.00 0.00 H new ATOM 269 N LEU A 18 19.968 25.229 28.195 1.00 0.00 N ATOM 270 CA LEU A 18 20.896 25.822 27.225 1.00 0.00 C ATOM 271 C LEU A 18 21.767 24.753 26.557 1.00 0.00 C ATOM 272 O LEU A 18 21.908 23.637 27.056 1.00 0.00 O ATOM 273 CB LEU A 18 21.778 26.878 27.930 1.00 0.00 C ATOM 274 CG LEU A 18 21.207 28.306 27.994 1.00 0.00 C ATOM 275 CD1 LEU A 18 21.051 28.913 26.603 1.00 0.00 C ATOM 276 CD2 LEU A 18 19.871 28.407 28.719 1.00 0.00 C ATOM 0 H LEU A 18 20.275 25.356 29.159 1.00 0.00 H new ATOM 0 HA LEU A 18 20.313 26.304 26.441 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.970 26.540 28.948 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.741 26.916 27.420 1.00 0.00 H new ATOM 0 HG LEU A 18 21.942 28.866 28.571 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.645 29.921 26.689 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.024 28.954 26.113 1.00 0.00 H new ATOM 0 HD13 LEU A 18 20.372 28.298 26.012 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.536 29.444 28.721 1.00 0.00 H new ATOM 0 HD22 LEU A 18 19.133 27.788 28.209 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.987 28.061 29.746 1.00 0.00 H new ATOM 288 N GLY A 19 22.384 25.128 25.436 1.00 0.00 N ATOM 289 CA GLY A 19 23.440 24.366 24.762 1.00 0.00 C ATOM 290 C GLY A 19 24.781 25.105 24.856 1.00 0.00 C ATOM 291 O GLY A 19 24.798 26.339 24.827 1.00 0.00 O ATOM 0 H GLY A 19 22.156 25.998 24.955 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.530 23.379 25.215 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.175 24.213 23.716 1.00 0.00 H new ATOM 295 N LYS A 20 25.898 24.370 24.927 1.00 0.00 N ATOM 296 CA LYS A 20 27.263 24.931 24.880 1.00 0.00 C ATOM 297 C LYS A 20 28.268 24.037 24.141 1.00 0.00 C ATOM 298 O LYS A 20 28.168 22.809 24.203 1.00 0.00 O ATOM 299 CB LYS A 20 27.729 25.370 26.283 1.00 0.00 C ATOM 300 CG LYS A 20 27.978 24.268 27.328 1.00 0.00 C ATOM 301 CD LYS A 20 29.410 23.724 27.248 1.00 0.00 C ATOM 302 CE LYS A 20 30.465 24.722 27.746 1.00 0.00 C ATOM 303 NZ LYS A 20 31.826 24.310 27.331 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.884 23.354 25.020 1.00 0.00 H new ATOM 0 HA LYS A 20 27.220 25.832 24.268 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.652 25.939 26.168 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.982 26.053 26.687 1.00 0.00 H new ATOM 0 HG2 LYS A 20 27.795 24.665 28.326 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.270 23.454 27.174 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.478 22.809 27.837 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.632 23.455 26.215 1.00 0.00 H new ATOM 0 HE2 LYS A 20 30.246 25.714 27.352 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.419 24.793 28.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 32.508 25.051 27.591 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 32.081 23.422 27.809 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.847 24.167 26.301 1.00 0.00 H new ATOM 317 N CYS A 21 29.225 24.651 23.438 1.00 0.00 N ATOM 318 CA CYS A 21 30.232 23.935 22.648 1.00 0.00 C ATOM 319 C CYS A 21 31.275 23.193 23.510 1.00 0.00 C ATOM 320 O CYS A 21 31.603 23.620 24.619 1.00 0.00 O ATOM 321 CB CYS A 21 30.940 24.891 21.675 1.00 0.00 C ATOM 322 SG CYS A 21 29.883 25.737 20.465 1.00 0.00 S ATOM 0 H CYS A 21 29.323 25.666 23.401 1.00 0.00 H new ATOM 0 HA CYS A 21 29.688 23.175 22.087 1.00 0.00 H new ATOM 0 HB2 CYS A 21 31.464 25.647 22.259 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.698 24.327 21.132 1.00 0.00 H new ATOM 327 N ILE A 22 31.836 22.111 22.962 1.00 0.00 N ATOM 328 CA ILE A 22 32.946 21.321 23.508 1.00 0.00 C ATOM 329 C ILE A 22 33.901 20.886 22.376 1.00 0.00 C ATOM 330 O ILE A 22 33.709 19.867 21.705 1.00 0.00 O ATOM 331 CB ILE A 22 32.416 20.175 24.406 1.00 0.00 C ATOM 332 CG1 ILE A 22 33.597 19.350 24.961 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.368 19.267 23.730 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.217 18.476 26.161 1.00 0.00 C ATOM 0 H ILE A 22 31.508 21.740 22.070 1.00 0.00 H new ATOM 0 HA ILE A 22 33.554 21.933 24.174 1.00 0.00 H new ATOM 0 HB ILE A 22 31.882 20.653 25.227 1.00 0.00 H new ATOM 0 HG12 ILE A 22 33.991 18.714 24.168 1.00 0.00 H new ATOM 0 HG13 ILE A 22 34.399 20.028 25.254 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.052 18.493 24.429 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.505 19.864 23.435 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.805 18.801 22.847 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.093 17.924 26.501 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.850 19.108 26.970 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.437 17.774 25.867 1.00 0.00 H new ATOM 346 N GLY A 23 34.924 21.707 22.132 1.00 0.00 N ATOM 347 CA GLY A 23 35.975 21.546 21.122 1.00 0.00 C ATOM 348 C GLY A 23 35.482 21.817 19.701 1.00 0.00 C ATOM 349 O GLY A 23 35.846 22.817 19.082 1.00 0.00 O ATOM 0 H GLY A 23 35.050 22.563 22.672 1.00 0.00 H new ATOM 0 HA2 GLY A 23 36.798 22.223 21.351 1.00 0.00 H new ATOM 0 HA3 GLY A 23 36.372 20.532 21.176 1.00 0.00 H new ATOM 353 N GLU A 24 34.591 20.959 19.216 1.00 0.00 N ATOM 354 CA GLU A 24 33.879 21.083 17.938 1.00 0.00 C ATOM 355 C GLU A 24 32.438 20.541 17.960 1.00 0.00 C ATOM 356 O GLU A 24 31.719 20.683 16.973 1.00 0.00 O ATOM 357 CB GLU A 24 34.702 20.465 16.806 1.00 0.00 C ATOM 358 CG GLU A 24 34.816 18.941 16.861 1.00 0.00 C ATOM 359 CD GLU A 24 35.869 18.460 17.864 1.00 0.00 C ATOM 360 OE1 GLU A 24 35.508 17.906 18.931 1.00 0.00 O ATOM 361 OE2 GLU A 24 37.084 18.580 17.566 1.00 0.00 O1- ATOM 0 H GLU A 24 34.329 20.115 19.725 1.00 0.00 H new ATOM 0 HA GLU A 24 33.768 22.152 17.754 1.00 0.00 H new ATOM 0 HB2 GLU A 24 34.255 20.749 15.853 1.00 0.00 H new ATOM 0 HB3 GLU A 24 35.704 20.892 16.828 1.00 0.00 H new ATOM 0 HG2 GLU A 24 33.847 18.518 17.127 1.00 0.00 H new ATOM 0 HG3 GLU A 24 35.066 18.564 15.869 1.00 0.00 H new ATOM 368 N ALA A 25 32.017 19.901 19.053 1.00 0.00 N ATOM 369 CA ALA A 25 30.650 19.421 19.269 1.00 0.00 C ATOM 370 C ALA A 25 29.895 20.355 20.231 1.00 0.00 C ATOM 371 O ALA A 25 30.438 21.370 20.662 1.00 0.00 O ATOM 372 CB ALA A 25 30.732 17.979 19.797 1.00 0.00 C ATOM 0 H ALA A 25 32.637 19.696 19.837 1.00 0.00 H new ATOM 0 HA ALA A 25 30.086 19.424 18.336 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.726 17.596 19.967 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.240 17.352 19.065 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.288 17.966 20.734 1.00 0.00 H new ATOM 378 N CYS A 26 28.661 20.012 20.616 1.00 0.00 N ATOM 379 CA CYS A 26 27.865 20.760 21.594 1.00 0.00 C ATOM 380 C CYS A 26 27.002 19.843 22.477 1.00 0.00 C ATOM 381 O CYS A 26 26.488 18.827 22.002 1.00 0.00 O ATOM 382 CB CYS A 26 27.030 21.801 20.840 1.00 0.00 C ATOM 383 SG CYS A 26 26.064 22.931 21.871 1.00 0.00 S ATOM 0 H CYS A 26 28.179 19.191 20.249 1.00 0.00 H new ATOM 0 HA CYS A 26 28.534 21.268 22.289 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.699 22.392 20.214 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.348 21.277 20.171 1.00 0.00 H new ATOM 388 N LYS A 27 26.840 20.198 23.758 1.00 0.00 N ATOM 389 CA LYS A 27 26.019 19.474 24.752 1.00 0.00 C ATOM 390 C LYS A 27 24.989 20.396 25.407 1.00 0.00 C ATOM 391 O LYS A 27 25.239 21.591 25.559 1.00 0.00 O ATOM 392 CB LYS A 27 26.916 18.859 25.844 1.00 0.00 C ATOM 393 CG LYS A 27 27.883 17.760 25.394 1.00 0.00 C ATOM 394 CD LYS A 27 27.175 16.508 24.859 1.00 0.00 C ATOM 395 CE LYS A 27 28.183 15.359 24.797 1.00 0.00 C ATOM 396 NZ LYS A 27 28.274 14.627 26.084 1.00 0.00 N1+ ATOM 0 H LYS A 27 27.290 21.025 24.150 1.00 0.00 H new ATOM 0 HA LYS A 27 25.489 18.683 24.222 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.498 19.660 26.299 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.273 18.450 26.623 1.00 0.00 H new ATOM 0 HG2 LYS A 27 28.538 18.157 24.619 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.518 17.478 26.234 1.00 0.00 H new ATOM 0 HD2 LYS A 27 26.339 16.242 25.506 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.763 16.702 23.869 1.00 0.00 H new ATOM 0 HE2 LYS A 27 27.895 14.667 24.006 1.00 0.00 H new ATOM 0 HE3 LYS A 27 29.165 15.752 24.534 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 28.968 13.857 25.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 28.574 15.281 26.835 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 27.344 14.229 26.323 1.00 0.00 H new ATOM 410 N CYS A 28 23.862 19.832 25.837 1.00 0.00 N ATOM 411 CA CYS A 28 22.867 20.545 26.639 1.00 0.00 C ATOM 412 C CYS A 28 23.242 20.559 28.133 1.00 0.00 C ATOM 413 O CYS A 28 23.689 19.542 28.675 1.00 0.00 O ATOM 414 CB CYS A 28 21.475 19.942 26.421 1.00 0.00 C ATOM 415 SG CYS A 28 20.944 19.783 24.702 1.00 0.00 S ATOM 0 H CYS A 28 23.611 18.863 25.639 1.00 0.00 H new ATOM 0 HA CYS A 28 22.849 21.583 26.306 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.452 18.954 26.881 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.747 20.557 26.950 1.00 0.00 H new ATOM 420 N VAL A 29 23.017 21.681 28.829 1.00 0.00 N ATOM 421 CA VAL A 29 23.393 21.866 30.242 1.00 0.00 C ATOM 422 C VAL A 29 22.340 22.657 31.038 1.00 0.00 C ATOM 423 O VAL A 29 21.790 23.632 30.521 1.00 0.00 O ATOM 424 CB VAL A 29 24.776 22.538 30.384 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.916 21.635 29.895 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.883 23.891 29.663 1.00 0.00 C ATOM 0 H VAL A 29 22.562 22.499 28.423 1.00 0.00 H new ATOM 0 HA VAL A 29 23.446 20.864 30.667 1.00 0.00 H new ATOM 0 HB VAL A 29 24.877 22.713 31.455 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.868 22.153 30.016 1.00 0.00 H new ATOM 0 HG12 VAL A 29 25.927 20.715 30.479 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.764 21.395 28.843 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.882 24.302 29.807 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.699 23.751 28.598 1.00 0.00 H new ATOM 0 HG23 VAL A 29 24.144 24.581 30.072 1.00 0.00 H new ATOM 436 N PRO A 30 22.069 22.317 32.313 1.00 0.00 N ATOM 437 CA PRO A 30 21.019 22.949 33.134 1.00 0.00 C ATOM 438 C PRO A 30 21.348 24.385 33.584 1.00 0.00 C ATOM 439 O PRO A 30 20.574 25.023 34.296 1.00 0.00 O ATOM 440 CB PRO A 30 20.858 22.022 34.338 1.00 0.00 C ATOM 441 CG PRO A 30 22.255 21.438 34.523 1.00 0.00 C ATOM 442 CD PRO A 30 22.751 21.286 33.088 1.00 0.00 C ATOM 0 HA PRO A 30 20.105 23.064 32.551 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.529 22.566 35.223 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.119 21.244 34.150 1.00 0.00 H new ATOM 0 HG2 PRO A 30 22.896 22.100 35.105 1.00 0.00 H new ATOM 0 HG3 PRO A 30 22.228 20.481 35.045 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.833 21.410 33.034 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.524 20.293 32.700 1.00 0.00 H new ATOM 450 N TYR A 31 22.511 24.899 33.192 1.00 0.00 N ATOM 451 CA TYR A 31 23.056 26.215 33.544 1.00 0.00 C ATOM 452 C TYR A 31 22.328 27.356 32.832 1.00 0.00 C ATOM 453 O TYR A 31 22.256 27.363 31.583 1.00 0.00 O ATOM 454 CB TYR A 31 24.569 26.229 33.278 1.00 0.00 C ATOM 455 CG TYR A 31 25.351 25.163 34.033 1.00 0.00 C ATOM 456 CD1 TYR A 31 25.215 25.046 35.431 1.00 0.00 C ATOM 457 CD2 TYR A 31 26.204 24.282 33.339 1.00 0.00 C ATOM 458 CE1 TYR A 31 25.895 24.028 36.125 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.886 23.261 34.030 1.00 0.00 C ATOM 460 CZ TYR A 31 26.726 23.130 35.426 1.00 0.00 C ATOM 461 OH TYR A 31 27.345 22.127 36.104 1.00 0.00 O ATOM 462 OXT TYR A 31 21.745 28.210 33.536 1.00 0.00 O1- ATOM 0 H TYR A 31 23.140 24.378 32.582 1.00 0.00 H new ATOM 0 HA TYR A 31 22.890 26.387 34.607 1.00 0.00 H new ATOM 0 HB2 TYR A 31 24.739 26.098 32.209 1.00 0.00 H new ATOM 0 HB3 TYR A 31 24.963 27.209 33.546 1.00 0.00 H new ATOM 0 HD1 TYR A 31 24.587 25.739 35.971 1.00 0.00 H new ATOM 0 HD2 TYR A 31 26.336 24.390 32.272 1.00 0.00 H new ATOM 0 HE1 TYR A 31 25.780 23.935 37.195 1.00 0.00 H new ATOM 0 HE2 TYR A 31 27.530 22.580 33.493 1.00 0.00 H new ATOM 0 HH TYR A 31 27.881 21.593 35.481 1.00 0.00 H new