USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=3 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= 0.00951 X(o=0.0095,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 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 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 29.882 21.144 15.375 1.00 0.00 N ATOM 34 CA CYS A 3 28.981 21.878 16.272 1.00 0.00 C ATOM 35 C CYS A 3 28.832 23.367 15.907 1.00 0.00 C ATOM 36 O CYS A 3 29.806 24.056 15.586 1.00 0.00 O ATOM 37 CB CYS A 3 29.437 21.699 17.728 1.00 0.00 C ATOM 38 SG CYS A 3 28.206 22.159 18.983 1.00 0.00 S ATOM 0 HA CYS A 3 27.986 21.450 16.150 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.715 20.656 17.880 1.00 0.00 H new ATOM 0 HB3 CYS A 3 30.336 22.295 17.887 1.00 0.00 H new ATOM 43 N ASN A 4 27.599 23.861 16.007 1.00 0.00 N ATOM 44 CA ASN A 4 27.189 25.253 15.843 1.00 0.00 C ATOM 45 C ASN A 4 26.340 25.670 17.059 1.00 0.00 C ATOM 46 O ASN A 4 25.388 24.982 17.432 1.00 0.00 O ATOM 47 CB ASN A 4 26.435 25.388 14.504 1.00 0.00 C ATOM 48 CG ASN A 4 27.297 25.582 13.260 1.00 0.00 C ATOM 49 OD1 ASN A 4 26.770 25.780 12.173 1.00 0.00 O ATOM 50 ND2 ASN A 4 28.607 25.520 13.325 1.00 0.00 N ATOM 0 H ASN A 4 26.806 23.256 16.220 1.00 0.00 H new ATOM 0 HA ASN A 4 28.046 25.925 15.805 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.826 24.495 14.363 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.750 26.232 14.581 1.00 0.00 H new ATOM 0 HD21 ASN A 4 29.166 25.636 12.480 1.00 0.00 H new ATOM 0 HD22 ASN A 4 29.066 25.356 14.221 1.00 0.00 H new ATOM 57 N LEU A 5 26.691 26.790 17.690 1.00 0.00 N ATOM 58 CA LEU A 5 26.154 27.195 18.991 1.00 0.00 C ATOM 59 C LEU A 5 24.651 27.522 18.994 1.00 0.00 C ATOM 60 O LEU A 5 23.922 26.994 19.835 1.00 0.00 O ATOM 61 CB LEU A 5 27.016 28.353 19.519 1.00 0.00 C ATOM 62 CG LEU A 5 26.641 28.839 20.931 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.736 27.730 21.980 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.603 29.955 21.332 1.00 0.00 C ATOM 0 H LEU A 5 27.366 27.452 17.307 1.00 0.00 H new ATOM 0 HA LEU A 5 26.216 26.340 19.664 1.00 0.00 H new ATOM 0 HB2 LEU A 5 28.060 28.039 19.522 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.937 29.192 18.827 1.00 0.00 H new ATOM 0 HG LEU A 5 25.607 29.182 20.896 1.00 0.00 H new ATOM 0 HD11 LEU A 5 26.461 28.128 22.957 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.058 26.919 21.715 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.757 27.351 22.017 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.351 30.311 22.331 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.624 29.574 21.330 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.522 30.778 20.622 1.00 0.00 H new ATOM 76 N ARG A 6 24.150 28.336 18.053 1.00 0.00 N ATOM 77 CA ARG A 6 22.718 28.693 17.987 1.00 0.00 C ATOM 78 C ARG A 6 21.864 27.473 17.630 1.00 0.00 C ATOM 79 O ARG A 6 20.810 27.265 18.234 1.00 0.00 O ATOM 80 CB ARG A 6 22.504 29.841 16.986 1.00 0.00 C ATOM 81 CG ARG A 6 23.354 31.079 17.307 1.00 0.00 C ATOM 82 CD ARG A 6 22.983 32.296 16.449 1.00 0.00 C ATOM 83 NE ARG A 6 23.139 32.051 15.005 1.00 0.00 N ATOM 84 CZ ARG A 6 24.195 32.290 14.253 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.353 32.662 14.702 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 24.120 32.135 12.967 1.00 0.00 N ATOM 0 H ARG A 6 24.717 28.764 17.321 1.00 0.00 H new ATOM 0 HA ARG A 6 22.398 29.035 18.971 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.745 29.491 15.982 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.451 30.121 16.981 1.00 0.00 H new ATOM 0 HG2 ARG A 6 23.234 31.333 18.360 1.00 0.00 H new ATOM 0 HG3 ARG A 6 24.407 30.840 17.155 1.00 0.00 H new ATOM 0 HD2 ARG A 6 21.950 32.577 16.655 1.00 0.00 H new ATOM 0 HD3 ARG A 6 23.607 33.141 16.738 1.00 0.00 H new ATOM 0 HE ARG A 6 22.332 31.647 14.529 1.00 0.00 H new ATOM 0 HH11 ARG A 6 25.495 32.789 15.704 1.00 0.00 H new ATOM 0 HH12 ARG A 6 26.122 32.827 14.053 1.00 0.00 H new ATOM 0 HH21 ARG A 6 23.246 31.829 12.540 1.00 0.00 H new ATOM 0 HH22 ARG A 6 24.936 32.319 12.383 1.00 0.00 H new ATOM 100 N ARG A 7 22.391 26.620 16.740 1.00 0.00 N ATOM 101 CA ARG A 7 21.852 25.295 16.382 1.00 0.00 C ATOM 102 C ARG A 7 21.750 24.348 17.585 1.00 0.00 C ATOM 103 O ARG A 7 20.798 23.570 17.663 1.00 0.00 O ATOM 104 CB ARG A 7 22.741 24.668 15.289 1.00 0.00 C ATOM 105 CG ARG A 7 22.368 25.102 13.861 1.00 0.00 C ATOM 106 CD ARG A 7 22.903 24.114 12.811 1.00 0.00 C ATOM 107 NE ARG A 7 22.231 22.801 12.905 1.00 0.00 N ATOM 108 CZ ARG A 7 22.610 21.657 12.361 1.00 0.00 C ATOM 109 NH1 ARG A 7 23.698 21.521 11.658 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.892 20.588 12.529 1.00 0.00 N ATOM 0 H ARG A 7 23.243 26.843 16.225 1.00 0.00 H new ATOM 0 HA ARG A 7 20.837 25.440 16.013 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.780 24.936 15.481 1.00 0.00 H new ATOM 0 HB3 ARG A 7 22.674 23.582 15.358 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.284 25.175 13.774 1.00 0.00 H new ATOM 0 HG3 ARG A 7 22.771 26.096 13.665 1.00 0.00 H new ATOM 0 HD2 ARG A 7 22.756 24.528 11.813 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.977 23.984 12.947 1.00 0.00 H new ATOM 0 HE ARG A 7 21.372 22.774 13.455 1.00 0.00 H new ATOM 0 HH11 ARG A 7 24.309 22.323 11.503 1.00 0.00 H new ATOM 0 HH12 ARG A 7 23.939 20.612 11.262 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.035 20.631 13.081 1.00 0.00 H new ATOM 0 HH22 ARG A 7 22.185 19.706 12.109 1.00 0.00 H new ATOM 124 N CYS A 8 22.703 24.419 18.513 1.00 0.00 N ATOM 125 CA CYS A 8 22.707 23.649 19.756 1.00 0.00 C ATOM 126 C CYS A 8 21.697 24.203 20.784 1.00 0.00 C ATOM 127 O CYS A 8 20.900 23.446 21.343 1.00 0.00 O ATOM 128 CB CYS A 8 24.152 23.616 20.281 1.00 0.00 C ATOM 129 SG CYS A 8 24.429 22.652 21.789 1.00 0.00 S ATOM 0 H CYS A 8 23.515 25.029 18.419 1.00 0.00 H new ATOM 0 HA CYS A 8 22.373 22.628 19.570 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.794 23.216 19.496 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.474 24.641 20.465 1.00 0.00 H new ATOM 134 N GLU A 9 21.643 25.525 20.981 1.00 0.00 N ATOM 135 CA GLU A 9 20.701 26.170 21.909 1.00 0.00 C ATOM 136 C GLU A 9 19.221 25.868 21.599 1.00 0.00 C ATOM 137 O GLU A 9 18.446 25.633 22.532 1.00 0.00 O ATOM 138 CB GLU A 9 20.948 27.692 21.942 1.00 0.00 C ATOM 139 CG GLU A 9 22.144 28.077 22.831 1.00 0.00 C ATOM 140 CD GLU A 9 22.170 29.574 23.176 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.800 30.420 22.325 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.541 29.918 24.326 1.00 0.00 O1- ATOM 0 H GLU A 9 22.255 26.184 20.499 1.00 0.00 H new ATOM 0 HA GLU A 9 20.894 25.742 22.893 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.124 28.050 20.928 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.052 28.194 22.307 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.108 27.497 23.753 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.070 27.810 22.322 1.00 0.00 H new ATOM 149 N LEU A 10 18.823 25.812 20.321 1.00 0.00 N ATOM 150 CA LEU A 10 17.448 25.454 19.925 1.00 0.00 C ATOM 151 C LEU A 10 17.152 23.939 19.970 1.00 0.00 C ATOM 152 O LEU A 10 15.985 23.543 19.940 1.00 0.00 O ATOM 153 CB LEU A 10 17.108 26.107 18.571 1.00 0.00 C ATOM 154 CG LEU A 10 17.844 25.570 17.329 1.00 0.00 C ATOM 155 CD1 LEU A 10 17.153 24.353 16.709 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.918 26.653 16.258 1.00 0.00 C ATOM 0 H LEU A 10 19.439 26.012 19.533 1.00 0.00 H new ATOM 0 HA LEU A 10 16.774 25.862 20.678 1.00 0.00 H new ATOM 0 HB2 LEU A 10 16.037 25.999 18.403 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.312 27.175 18.650 1.00 0.00 H new ATOM 0 HG LEU A 10 18.836 25.273 17.668 1.00 0.00 H new ATOM 0 HD11 LEU A 10 17.717 24.019 15.838 1.00 0.00 H new ATOM 0 HD12 LEU A 10 17.107 23.548 17.442 1.00 0.00 H new ATOM 0 HD13 LEU A 10 16.142 24.624 16.405 1.00 0.00 H new ATOM 0 HD21 LEU A 10 18.440 26.265 15.383 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.909 26.954 15.975 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.458 27.515 16.649 1.00 0.00 H new ATOM 168 N SER A 11 18.179 23.088 20.076 1.00 0.00 N ATOM 169 CA SER A 11 18.038 21.635 20.288 1.00 0.00 C ATOM 170 C SER A 11 17.835 21.300 21.778 1.00 0.00 C ATOM 171 O SER A 11 16.995 20.477 22.145 1.00 0.00 O ATOM 172 CB SER A 11 19.258 20.917 19.686 1.00 0.00 C ATOM 173 OG SER A 11 19.105 19.507 19.706 1.00 0.00 O ATOM 0 H SER A 11 19.151 23.391 20.016 1.00 0.00 H new ATOM 0 HA SER A 11 17.143 21.279 19.777 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.406 21.252 18.659 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.153 21.193 20.243 1.00 0.00 H new ATOM 0 HG SER A 11 19.899 19.086 19.314 1.00 0.00 H new ATOM 179 N CYS A 12 18.559 21.986 22.666 1.00 0.00 N ATOM 180 CA CYS A 12 18.454 21.851 24.128 1.00 0.00 C ATOM 181 C CYS A 12 17.147 22.428 24.691 1.00 0.00 C ATOM 182 O CYS A 12 16.667 21.996 25.743 1.00 0.00 O ATOM 183 CB CYS A 12 19.645 22.544 24.779 1.00 0.00 C ATOM 184 SG CYS A 12 21.242 21.798 24.371 1.00 0.00 S ATOM 0 H CYS A 12 19.257 22.673 22.382 1.00 0.00 H new ATOM 0 HA CYS A 12 18.452 20.786 24.358 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.655 23.590 24.473 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.514 22.529 25.861 1.00 0.00 H new ATOM 189 N ARG A 13 16.515 23.351 23.952 1.00 0.00 N ATOM 190 CA ARG A 13 15.167 23.869 24.217 1.00 0.00 C ATOM 191 C ARG A 13 14.110 22.767 24.347 1.00 0.00 C ATOM 192 O ARG A 13 13.188 22.890 25.151 1.00 0.00 O ATOM 193 CB ARG A 13 14.822 24.828 23.072 1.00 0.00 C ATOM 194 CG ARG A 13 13.604 25.709 23.377 1.00 0.00 C ATOM 195 CD ARG A 13 13.305 26.652 22.211 1.00 0.00 C ATOM 196 NE ARG A 13 14.395 27.614 21.957 1.00 0.00 N ATOM 197 CZ ARG A 13 14.545 28.331 20.860 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.707 28.267 19.868 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 15.556 29.134 20.732 1.00 0.00 N ATOM 0 H ARG A 13 16.943 23.771 23.127 1.00 0.00 H new ATOM 0 HA ARG A 13 15.163 24.379 25.180 1.00 0.00 H new ATOM 0 HB2 ARG A 13 15.682 25.465 22.867 1.00 0.00 H new ATOM 0 HB3 ARG A 13 14.629 24.251 22.167 1.00 0.00 H new ATOM 0 HG2 ARG A 13 12.736 25.080 23.573 1.00 0.00 H new ATOM 0 HG3 ARG A 13 13.788 26.289 24.281 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.129 26.064 21.310 1.00 0.00 H new ATOM 0 HD3 ARG A 13 12.385 27.199 22.419 1.00 0.00 H new ATOM 0 HE ARG A 13 15.092 27.735 22.692 1.00 0.00 H new ATOM 0 HH11 ARG A 13 12.899 27.646 19.922 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.857 28.838 19.036 1.00 0.00 H new ATOM 0 HH21 ARG A 13 16.242 29.214 21.483 1.00 0.00 H new ATOM 0 HH22 ARG A 13 15.665 29.685 19.881 1.00 0.00 H new ATOM 213 N SER A 14 14.300 21.643 23.653 1.00 0.00 N ATOM 214 CA SER A 14 13.396 20.478 23.754 1.00 0.00 C ATOM 215 C SER A 14 13.510 19.711 25.082 1.00 0.00 C ATOM 216 O SER A 14 12.617 18.947 25.448 1.00 0.00 O ATOM 217 CB SER A 14 13.668 19.519 22.606 1.00 0.00 C ATOM 218 OG SER A 14 13.585 20.198 21.369 1.00 0.00 O ATOM 0 H SER A 14 15.078 21.507 23.007 1.00 0.00 H new ATOM 0 HA SER A 14 12.383 20.878 23.707 1.00 0.00 H new ATOM 0 HB2 SER A 14 14.658 19.076 22.720 1.00 0.00 H new ATOM 0 HB3 SER A 14 12.948 18.701 22.628 1.00 0.00 H new ATOM 0 HG SER A 14 13.764 19.570 20.638 1.00 0.00 H new ATOM 224 N LEU A 15 14.609 19.931 25.810 1.00 0.00 N ATOM 225 CA LEU A 15 14.830 19.491 27.191 1.00 0.00 C ATOM 226 C LEU A 15 14.487 20.612 28.198 1.00 0.00 C ATOM 227 O LEU A 15 14.201 20.340 29.365 1.00 0.00 O ATOM 228 CB LEU A 15 16.297 19.035 27.333 1.00 0.00 C ATOM 229 CG LEU A 15 16.770 17.986 26.305 1.00 0.00 C ATOM 230 CD1 LEU A 15 18.240 17.647 26.545 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.959 16.692 26.374 1.00 0.00 C ATOM 0 H LEU A 15 15.406 20.445 25.435 1.00 0.00 H new ATOM 0 HA LEU A 15 14.168 18.655 27.418 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.941 19.911 27.254 1.00 0.00 H new ATOM 0 HB3 LEU A 15 16.437 18.626 28.334 1.00 0.00 H new ATOM 0 HG LEU A 15 16.628 18.427 25.319 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.566 16.906 25.815 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.843 18.549 26.441 1.00 0.00 H new ATOM 0 HD13 LEU A 15 18.361 17.244 27.550 1.00 0.00 H new ATOM 0 HD21 LEU A 15 16.333 15.988 25.630 1.00 0.00 H new ATOM 0 HD22 LEU A 15 16.055 16.255 27.368 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.910 16.909 26.173 1.00 0.00 H new ATOM 243 N GLY A 16 14.464 21.870 27.742 1.00 0.00 N ATOM 244 CA GLY A 16 14.154 23.086 28.507 1.00 0.00 C ATOM 245 C GLY A 16 15.385 23.891 28.948 1.00 0.00 C ATOM 246 O GLY A 16 15.250 24.913 29.621 1.00 0.00 O ATOM 0 H GLY A 16 14.675 22.080 26.766 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.514 23.728 27.902 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.581 22.808 29.392 1.00 0.00 H new ATOM 250 N LEU A 17 16.589 23.448 28.572 1.00 0.00 N ATOM 251 CA LEU A 17 17.873 24.025 28.998 1.00 0.00 C ATOM 252 C LEU A 17 18.546 24.765 27.831 1.00 0.00 C ATOM 253 O LEU A 17 18.073 24.727 26.690 1.00 0.00 O ATOM 254 CB LEU A 17 18.812 22.977 29.659 1.00 0.00 C ATOM 255 CG LEU A 17 18.369 21.508 29.769 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.550 20.647 30.220 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.258 21.259 30.795 1.00 0.00 C ATOM 0 H LEU A 17 16.703 22.653 27.943 1.00 0.00 H new ATOM 0 HA LEU A 17 17.662 24.757 29.778 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.752 22.992 29.108 1.00 0.00 H new ATOM 0 HB3 LEU A 17 19.028 23.327 30.668 1.00 0.00 H new ATOM 0 HG LEU A 17 17.996 21.253 28.777 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.233 19.607 30.297 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.358 20.727 29.493 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.902 20.992 31.192 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.006 20.199 30.808 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.601 21.563 31.784 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.375 21.838 30.523 1.00 0.00 H new ATOM 269 N LEU A 18 19.656 25.444 28.111 1.00 0.00 N ATOM 270 CA LEU A 18 20.531 26.008 27.074 1.00 0.00 C ATOM 271 C LEU A 18 21.536 24.976 26.565 1.00 0.00 C ATOM 272 O LEU A 18 21.713 23.916 27.162 1.00 0.00 O ATOM 273 CB LEU A 18 21.247 27.261 27.593 1.00 0.00 C ATOM 274 CG LEU A 18 20.299 28.444 27.823 1.00 0.00 C ATOM 275 CD1 LEU A 18 21.114 29.586 28.411 1.00 0.00 C ATOM 276 CD2 LEU A 18 19.613 28.931 26.543 1.00 0.00 C ATOM 0 H LEU A 18 19.978 25.621 29.062 1.00 0.00 H new ATOM 0 HA LEU A 18 19.903 26.295 26.231 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.753 27.022 28.528 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.017 27.554 26.879 1.00 0.00 H new ATOM 0 HG LEU A 18 19.508 28.111 28.494 1.00 0.00 H new ATOM 0 HD11 LEU A 18 20.465 30.444 28.586 1.00 0.00 H new ATOM 0 HD12 LEU A 18 21.558 29.268 29.355 1.00 0.00 H new ATOM 0 HD13 LEU A 18 21.904 29.865 27.714 1.00 0.00 H new ATOM 0 HD21 LEU A 18 18.957 29.769 26.778 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.368 29.251 25.825 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.025 28.119 26.114 1.00 0.00 H new ATOM 288 N GLY A 19 22.197 25.317 25.460 1.00 0.00 N ATOM 289 CA GLY A 19 23.218 24.499 24.800 1.00 0.00 C ATOM 290 C GLY A 19 24.564 25.208 24.665 1.00 0.00 C ATOM 291 O GLY A 19 24.606 26.429 24.507 1.00 0.00 O ATOM 0 H GLY A 19 22.032 26.202 24.981 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.356 23.577 25.364 1.00 0.00 H new ATOM 0 HA3 GLY A 19 22.863 24.216 23.809 1.00 0.00 H new ATOM 295 N LYS A 20 25.653 24.437 24.707 1.00 0.00 N ATOM 296 CA LYS A 20 27.036 24.866 24.451 1.00 0.00 C ATOM 297 C LYS A 20 27.747 23.876 23.527 1.00 0.00 C ATOM 298 O LYS A 20 27.420 22.686 23.515 1.00 0.00 O ATOM 299 CB LYS A 20 27.771 25.158 25.777 1.00 0.00 C ATOM 300 CG LYS A 20 28.054 23.962 26.703 1.00 0.00 C ATOM 301 CD LYS A 20 29.374 23.258 26.359 1.00 0.00 C ATOM 302 CE LYS A 20 30.632 24.058 26.724 1.00 0.00 C ATOM 303 NZ LYS A 20 30.903 24.067 28.179 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.594 23.444 24.932 1.00 0.00 H new ATOM 0 HA LYS A 20 27.036 25.812 23.910 1.00 0.00 H new ATOM 0 HB2 LYS A 20 28.723 25.633 25.538 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.183 25.886 26.336 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.087 24.306 27.737 1.00 0.00 H new ATOM 0 HG3 LYS A 20 27.234 23.247 26.631 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.406 22.299 26.875 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.391 23.045 25.290 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.490 23.635 26.202 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.519 25.084 26.374 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.763 24.621 28.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.098 24.495 28.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 31.039 23.091 28.513 1.00 0.00 H new ATOM 317 N CYS A 21 28.734 24.349 22.771 1.00 0.00 N ATOM 318 CA CYS A 21 29.568 23.501 21.921 1.00 0.00 C ATOM 319 C CYS A 21 30.885 23.099 22.605 1.00 0.00 C ATOM 320 O CYS A 21 31.465 23.839 23.406 1.00 0.00 O ATOM 321 CB CYS A 21 29.832 24.189 20.572 1.00 0.00 C ATOM 322 SG CYS A 21 28.460 24.144 19.390 1.00 0.00 S ATOM 0 H CYS A 21 28.980 25.338 22.730 1.00 0.00 H new ATOM 0 HA CYS A 21 29.016 22.578 21.742 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.092 25.231 20.760 1.00 0.00 H new ATOM 0 HB3 CYS A 21 30.702 23.722 20.110 1.00 0.00 H new ATOM 327 N ILE A 22 31.373 21.912 22.243 1.00 0.00 N ATOM 328 CA ILE A 22 32.711 21.385 22.558 1.00 0.00 C ATOM 329 C ILE A 22 33.338 20.897 21.241 1.00 0.00 C ATOM 330 O ILE A 22 33.644 19.719 21.057 1.00 0.00 O ATOM 331 CB ILE A 22 32.683 20.330 23.692 1.00 0.00 C ATOM 332 CG1 ILE A 22 31.839 20.834 24.887 1.00 0.00 C ATOM 333 CG2 ILE A 22 34.123 20.015 24.145 1.00 0.00 C ATOM 334 CD1 ILE A 22 31.827 19.888 26.085 1.00 0.00 C ATOM 0 H ILE A 22 30.820 21.254 21.693 1.00 0.00 H new ATOM 0 HA ILE A 22 33.346 22.168 22.972 1.00 0.00 H new ATOM 0 HB ILE A 22 32.221 19.418 23.313 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.223 21.803 25.206 1.00 0.00 H new ATOM 0 HG13 ILE A 22 30.814 20.992 24.553 1.00 0.00 H new ATOM 0 HG21 ILE A 22 34.099 19.273 24.943 1.00 0.00 H new ATOM 0 HG22 ILE A 22 34.692 19.624 23.302 1.00 0.00 H new ATOM 0 HG23 ILE A 22 34.597 20.926 24.511 1.00 0.00 H new ATOM 0 HD11 ILE A 22 31.214 20.314 26.879 1.00 0.00 H new ATOM 0 HD12 ILE A 22 31.414 18.925 25.784 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.845 19.748 26.448 1.00 0.00 H new ATOM 346 N GLY A 23 33.392 21.828 20.282 1.00 0.00 N ATOM 347 CA GLY A 23 33.939 21.725 18.920 1.00 0.00 C ATOM 348 C GLY A 23 33.219 20.739 17.995 1.00 0.00 C ATOM 349 O GLY A 23 32.635 21.120 16.982 1.00 0.00 O ATOM 0 H GLY A 23 33.019 22.762 20.454 1.00 0.00 H new ATOM 0 HA2 GLY A 23 33.913 22.713 18.461 1.00 0.00 H new ATOM 0 HA3 GLY A 23 34.987 21.433 18.989 1.00 0.00 H new ATOM 353 N GLU A 24 33.249 19.464 18.360 1.00 0.00 N ATOM 354 CA GLU A 24 32.705 18.324 17.611 1.00 0.00 C ATOM 355 C GLU A 24 31.380 17.791 18.195 1.00 0.00 C ATOM 356 O GLU A 24 30.749 16.911 17.601 1.00 0.00 O ATOM 357 CB GLU A 24 33.770 17.211 17.540 1.00 0.00 C ATOM 358 CG GLU A 24 35.195 17.695 17.193 1.00 0.00 C ATOM 359 CD GLU A 24 35.256 18.613 15.967 1.00 0.00 C ATOM 360 OE1 GLU A 24 36.086 19.556 15.936 1.00 0.00 O ATOM 361 OE2 GLU A 24 34.497 18.403 14.997 1.00 0.00 O1- ATOM 0 H GLU A 24 33.678 19.174 19.239 1.00 0.00 H new ATOM 0 HA GLU A 24 32.464 18.671 16.606 1.00 0.00 H new ATOM 0 HB2 GLU A 24 33.801 16.696 18.500 1.00 0.00 H new ATOM 0 HB3 GLU A 24 33.460 16.478 16.795 1.00 0.00 H new ATOM 0 HG2 GLU A 24 35.608 18.224 18.052 1.00 0.00 H new ATOM 0 HG3 GLU A 24 35.831 16.827 17.017 1.00 0.00 H new ATOM 368 N ALA A 25 30.935 18.325 19.340 1.00 0.00 N ATOM 369 CA ALA A 25 29.737 17.892 20.067 1.00 0.00 C ATOM 370 C ALA A 25 28.942 19.066 20.667 1.00 0.00 C ATOM 371 O ALA A 25 29.528 20.034 21.158 1.00 0.00 O ATOM 372 CB ALA A 25 30.157 16.891 21.151 1.00 0.00 C ATOM 0 H ALA A 25 31.417 19.097 19.801 1.00 0.00 H new ATOM 0 HA ALA A 25 29.060 17.414 19.359 1.00 0.00 H new ATOM 0 HB1 ALA A 25 29.276 16.559 21.701 1.00 0.00 H new ATOM 0 HB2 ALA A 25 30.639 16.031 20.685 1.00 0.00 H new ATOM 0 HB3 ALA A 25 30.855 17.370 21.838 1.00 0.00 H new ATOM 378 N CYS A 26 27.610 18.962 20.650 1.00 0.00 N ATOM 379 CA CYS A 26 26.667 19.847 21.348 1.00 0.00 C ATOM 380 C CYS A 26 26.254 19.218 22.687 1.00 0.00 C ATOM 381 O CYS A 26 25.931 18.027 22.731 1.00 0.00 O ATOM 382 CB CYS A 26 25.437 20.068 20.450 1.00 0.00 C ATOM 383 SG CYS A 26 23.956 20.745 21.255 1.00 0.00 S ATOM 0 H CYS A 26 27.136 18.226 20.126 1.00 0.00 H new ATOM 0 HA CYS A 26 27.139 20.808 21.555 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.722 20.740 19.640 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.172 19.114 19.994 1.00 0.00 H new ATOM 388 N LYS A 27 26.235 20.004 23.771 1.00 0.00 N ATOM 389 CA LYS A 27 25.843 19.557 25.122 1.00 0.00 C ATOM 390 C LYS A 27 24.988 20.603 25.845 1.00 0.00 C ATOM 391 O LYS A 27 25.227 21.800 25.693 1.00 0.00 O ATOM 392 CB LYS A 27 27.088 19.203 25.946 1.00 0.00 C ATOM 393 CG LYS A 27 27.916 18.073 25.310 1.00 0.00 C ATOM 394 CD LYS A 27 28.800 17.413 26.362 1.00 0.00 C ATOM 395 CE LYS A 27 29.631 16.285 25.745 1.00 0.00 C ATOM 396 NZ LYS A 27 30.373 15.542 26.785 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.496 20.989 23.737 1.00 0.00 H new ATOM 0 HA LYS A 27 25.229 18.663 25.011 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.712 20.090 26.053 1.00 0.00 H new ATOM 0 HB3 LYS A 27 26.783 18.905 26.949 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.252 17.332 24.865 1.00 0.00 H new ATOM 0 HG3 LYS A 27 28.533 18.473 24.505 1.00 0.00 H new ATOM 0 HD2 LYS A 27 29.462 18.157 26.806 1.00 0.00 H new ATOM 0 HD3 LYS A 27 28.181 17.016 27.167 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.977 15.602 25.202 1.00 0.00 H new ATOM 0 HE3 LYS A 27 30.331 16.700 25.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 30.928 14.783 26.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 31.013 16.191 27.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 29.701 15.128 27.462 1.00 0.00 H new ATOM 410 N CYS A 28 24.005 20.166 26.633 1.00 0.00 N ATOM 411 CA CYS A 28 23.045 21.058 27.293 1.00 0.00 C ATOM 412 C CYS A 28 23.375 21.333 28.777 1.00 0.00 C ATOM 413 O CYS A 28 23.972 20.489 29.455 1.00 0.00 O ATOM 414 CB CYS A 28 21.626 20.513 27.100 1.00 0.00 C ATOM 415 SG CYS A 28 21.190 20.051 25.402 1.00 0.00 S ATOM 0 H CYS A 28 23.850 19.178 26.834 1.00 0.00 H new ATOM 0 HA CYS A 28 23.117 22.035 26.815 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.502 19.639 27.739 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.917 21.265 27.447 1.00 0.00 H new ATOM 420 N VAL A 29 22.983 22.511 29.290 1.00 0.00 N ATOM 421 CA VAL A 29 23.387 23.038 30.612 1.00 0.00 C ATOM 422 C VAL A 29 22.228 23.678 31.419 1.00 0.00 C ATOM 423 O VAL A 29 21.399 24.396 30.848 1.00 0.00 O ATOM 424 CB VAL A 29 24.574 24.019 30.487 1.00 0.00 C ATOM 425 CG1 VAL A 29 25.832 23.333 29.936 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.278 25.255 29.625 1.00 0.00 C ATOM 0 H VAL A 29 22.360 23.143 28.787 1.00 0.00 H new ATOM 0 HA VAL A 29 23.705 22.166 31.184 1.00 0.00 H new ATOM 0 HB VAL A 29 24.746 24.356 31.509 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.641 24.060 29.865 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.128 22.525 30.605 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.621 22.927 28.947 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.161 25.893 29.588 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.015 24.940 28.615 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.447 25.811 30.059 1.00 0.00 H new ATOM 436 N PRO A 30 22.164 23.481 32.756 1.00 0.00 N ATOM 437 CA PRO A 30 21.015 23.835 33.617 1.00 0.00 C ATOM 438 C PRO A 30 20.905 25.316 34.040 1.00 0.00 C ATOM 439 O PRO A 30 20.124 25.670 34.928 1.00 0.00 O ATOM 440 CB PRO A 30 21.192 22.950 34.851 1.00 0.00 C ATOM 441 CG PRO A 30 22.708 22.857 35.001 1.00 0.00 C ATOM 442 CD PRO A 30 23.157 22.755 33.547 1.00 0.00 C ATOM 0 HA PRO A 30 20.093 23.677 33.057 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.727 23.391 35.733 1.00 0.00 H new ATOM 0 HB3 PRO A 30 20.741 21.968 34.710 1.00 0.00 H new ATOM 0 HG2 PRO A 30 23.125 23.733 35.498 1.00 0.00 H new ATOM 0 HG3 PRO A 30 23.009 21.987 35.584 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.149 23.187 33.416 1.00 0.00 H new ATOM 0 HD3 PRO A 30 23.219 21.713 33.232 1.00 0.00 H new ATOM 450 N TYR A 31 21.721 26.186 33.457 1.00 0.00 N ATOM 451 CA TYR A 31 21.864 27.605 33.831 1.00 0.00 C ATOM 452 C TYR A 31 20.818 28.518 33.185 1.00 0.00 C ATOM 453 O TYR A 31 20.249 29.382 33.890 1.00 0.00 O ATOM 454 CB TYR A 31 23.310 28.053 33.556 1.00 0.00 C ATOM 455 CG TYR A 31 24.356 27.136 34.171 1.00 0.00 C ATOM 456 CD1 TYR A 31 24.390 26.940 35.567 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.250 26.429 33.341 1.00 0.00 C ATOM 458 CE1 TYR A 31 25.300 26.025 36.132 1.00 0.00 C ATOM 459 CE2 TYR A 31 26.163 25.516 33.904 1.00 0.00 C ATOM 460 CZ TYR A 31 26.184 25.303 35.299 1.00 0.00 C ATOM 461 OH TYR A 31 27.052 24.402 35.830 1.00 0.00 O ATOM 462 OXT TYR A 31 20.599 28.436 31.956 1.00 0.00 O1- ATOM 0 H TYR A 31 22.328 25.922 32.681 1.00 0.00 H new ATOM 0 HA TYR A 31 21.664 27.699 34.898 1.00 0.00 H new ATOM 0 HB2 TYR A 31 23.469 28.101 32.479 1.00 0.00 H new ATOM 0 HB3 TYR A 31 23.449 29.062 33.944 1.00 0.00 H new ATOM 0 HD1 TYR A 31 23.716 27.493 36.205 1.00 0.00 H new ATOM 0 HD2 TYR A 31 25.235 26.588 32.273 1.00 0.00 H new ATOM 0 HE1 TYR A 31 25.322 25.875 37.201 1.00 0.00 H new ATOM 0 HE2 TYR A 31 26.849 24.978 33.267 1.00 0.00 H new ATOM 0 HH TYR A 31 27.583 23.997 35.113 1.00 0.00 H new