USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 221 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= -0.753 K(o=-0.75,f=-2.1) 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 HIS : no HD1:sc= -0.153 X(o=-0.15,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 17.438 13.586 19.514 1.00 0.00 N ATOM 34 CA CYS A 3 18.137 14.378 18.488 1.00 0.00 C ATOM 35 C CYS A 3 17.505 14.276 17.081 1.00 0.00 C ATOM 36 O CYS A 3 17.532 13.193 16.483 1.00 0.00 O ATOM 37 CB CYS A 3 19.585 13.873 18.378 1.00 0.00 C ATOM 38 SG CYS A 3 20.768 14.479 19.598 1.00 0.00 S ATOM 0 HA CYS A 3 18.072 15.419 18.806 1.00 0.00 H new ATOM 0 HB2 CYS A 3 19.568 12.785 18.436 1.00 0.00 H new ATOM 0 HB3 CYS A 3 19.959 14.133 17.388 1.00 0.00 H new ATOM 43 N ASN A 4 17.066 15.397 16.482 1.00 0.00 N ATOM 44 CA ASN A 4 16.696 15.433 15.055 1.00 0.00 C ATOM 45 C ASN A 4 17.951 15.505 14.162 1.00 0.00 C ATOM 46 O ASN A 4 19.070 15.653 14.663 1.00 0.00 O ATOM 47 CB ASN A 4 15.730 16.605 14.773 1.00 0.00 C ATOM 48 CG ASN A 4 14.470 16.089 14.128 1.00 0.00 C ATOM 49 OD1 ASN A 4 14.488 15.690 12.973 1.00 0.00 O ATOM 50 ND2 ASN A 4 13.368 16.113 14.831 1.00 0.00 N ATOM 0 H ASN A 4 16.959 16.290 16.963 1.00 0.00 H new ATOM 0 HA ASN A 4 16.175 14.507 14.811 1.00 0.00 H new ATOM 0 HB2 ASN A 4 15.488 17.120 15.703 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.210 17.334 14.121 1.00 0.00 H new ATOM 0 HD21 ASN A 4 12.492 15.793 14.417 1.00 0.00 H new ATOM 0 HD22 ASN A 4 13.384 16.452 15.793 1.00 0.00 H new ATOM 57 N LEU A 5 17.778 15.432 12.838 1.00 0.00 N ATOM 58 CA LEU A 5 18.842 15.732 11.869 1.00 0.00 C ATOM 59 C LEU A 5 18.260 16.449 10.648 1.00 0.00 C ATOM 60 O LEU A 5 18.528 17.633 10.457 1.00 0.00 O ATOM 61 CB LEU A 5 19.658 14.469 11.528 1.00 0.00 C ATOM 62 CG LEU A 5 21.065 14.766 10.961 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.869 13.468 10.933 1.00 0.00 C ATOM 64 CD2 LEU A 5 21.051 15.304 9.528 1.00 0.00 C ATOM 0 H LEU A 5 16.894 15.163 12.405 1.00 0.00 H new ATOM 0 HA LEU A 5 19.557 16.422 12.316 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.760 13.861 12.427 1.00 0.00 H new ATOM 0 HB3 LEU A 5 19.103 13.875 10.802 1.00 0.00 H new ATOM 0 HG LEU A 5 21.498 15.528 11.609 1.00 0.00 H new ATOM 0 HD11 LEU A 5 22.864 13.665 10.535 1.00 0.00 H new ATOM 0 HD12 LEU A 5 21.955 13.071 11.945 1.00 0.00 H new ATOM 0 HD13 LEU A 5 21.362 12.740 10.300 1.00 0.00 H new ATOM 0 HD21 LEU A 5 22.074 15.489 9.199 1.00 0.00 H new ATOM 0 HD22 LEU A 5 20.584 14.572 8.869 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.485 16.235 9.494 1.00 0.00 H new ATOM 76 N ARG A 6 17.380 15.794 9.884 1.00 0.00 N ATOM 77 CA ARG A 6 16.712 16.379 8.708 1.00 0.00 C ATOM 78 C ARG A 6 15.899 17.624 9.070 1.00 0.00 C ATOM 79 O ARG A 6 15.963 18.596 8.324 1.00 0.00 O ATOM 80 CB ARG A 6 15.831 15.333 7.997 1.00 0.00 C ATOM 81 CG ARG A 6 16.562 14.432 6.984 1.00 0.00 C ATOM 82 CD ARG A 6 17.753 13.616 7.509 1.00 0.00 C ATOM 83 NE ARG A 6 17.370 12.597 8.501 1.00 0.00 N ATOM 84 CZ ARG A 6 18.103 11.584 8.918 1.00 0.00 C ATOM 85 NH1 ARG A 6 19.336 11.402 8.549 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 17.582 10.705 9.720 1.00 0.00 N ATOM 0 H ARG A 6 17.105 14.828 10.064 1.00 0.00 H new ATOM 0 HA ARG A 6 17.494 16.695 8.018 1.00 0.00 H new ATOM 0 HB2 ARG A 6 15.367 14.699 8.753 1.00 0.00 H new ATOM 0 HB3 ARG A 6 15.025 15.853 7.479 1.00 0.00 H new ATOM 0 HG2 ARG A 6 15.835 13.738 6.562 1.00 0.00 H new ATOM 0 HG3 ARG A 6 16.916 15.060 6.166 1.00 0.00 H new ATOM 0 HD2 ARG A 6 18.248 13.128 6.670 1.00 0.00 H new ATOM 0 HD3 ARG A 6 18.480 14.294 7.957 1.00 0.00 H new ATOM 0 HE ARG A 6 16.439 12.684 8.908 1.00 0.00 H new ATOM 0 HH11 ARG A 6 19.779 12.060 7.908 1.00 0.00 H new ATOM 0 HH12 ARG A 6 19.861 10.601 8.901 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.613 10.802 10.022 1.00 0.00 H new ATOM 0 HH22 ARG A 6 18.142 9.918 10.047 1.00 0.00 H new ATOM 100 N ARG A 7 15.199 17.660 10.220 1.00 0.00 N ATOM 101 CA ARG A 7 14.537 18.896 10.695 1.00 0.00 C ATOM 102 C ARG A 7 15.512 19.878 11.351 1.00 0.00 C ATOM 103 O ARG A 7 15.344 21.088 11.210 1.00 0.00 O ATOM 104 CB ARG A 7 13.383 18.567 11.649 1.00 0.00 C ATOM 105 CG ARG A 7 12.261 17.786 10.943 1.00 0.00 C ATOM 106 CD ARG A 7 11.056 17.608 11.868 1.00 0.00 C ATOM 107 NE ARG A 7 10.088 16.633 11.330 1.00 0.00 N ATOM 108 CZ ARG A 7 8.897 16.870 10.807 1.00 0.00 C ATOM 109 NH1 ARG A 7 8.471 18.066 10.530 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 8.101 15.875 10.559 1.00 0.00 N ATOM 0 H ARG A 7 15.076 16.856 10.835 1.00 0.00 H new ATOM 0 HA ARG A 7 14.136 19.391 9.811 1.00 0.00 H new ATOM 0 HB2 ARG A 7 13.761 17.982 12.488 1.00 0.00 H new ATOM 0 HB3 ARG A 7 12.978 19.491 12.062 1.00 0.00 H new ATOM 0 HG2 ARG A 7 11.957 18.315 10.040 1.00 0.00 H new ATOM 0 HG3 ARG A 7 12.632 16.810 10.631 1.00 0.00 H new ATOM 0 HD2 ARG A 7 11.397 17.277 12.849 1.00 0.00 H new ATOM 0 HD3 ARG A 7 10.562 18.569 12.010 1.00 0.00 H new ATOM 0 HE ARG A 7 10.373 15.654 11.366 1.00 0.00 H new ATOM 0 HH11 ARG A 7 9.065 18.875 10.716 1.00 0.00 H new ATOM 0 HH12 ARG A 7 7.543 18.196 10.127 1.00 0.00 H new ATOM 0 HH21 ARG A 7 8.396 14.921 10.768 1.00 0.00 H new ATOM 0 HH22 ARG A 7 7.180 16.047 10.156 1.00 0.00 H new ATOM 124 N CYS A 8 16.546 19.369 12.023 1.00 0.00 N ATOM 125 CA CYS A 8 17.540 20.182 12.732 1.00 0.00 C ATOM 126 C CYS A 8 18.414 21.016 11.770 1.00 0.00 C ATOM 127 O CYS A 8 18.640 22.196 12.021 1.00 0.00 O ATOM 128 CB CYS A 8 18.384 19.269 13.634 1.00 0.00 C ATOM 129 SG CYS A 8 19.668 20.118 14.577 1.00 0.00 S ATOM 0 H CYS A 8 16.720 18.366 12.092 1.00 0.00 H new ATOM 0 HA CYS A 8 17.017 20.909 13.352 1.00 0.00 H new ATOM 0 HB2 CYS A 8 17.721 18.755 14.330 1.00 0.00 H new ATOM 0 HB3 CYS A 8 18.853 18.503 13.016 1.00 0.00 H new ATOM 134 N GLU A 9 18.845 20.463 10.628 1.00 0.00 N ATOM 135 CA GLU A 9 19.595 21.209 9.600 1.00 0.00 C ATOM 136 C GLU A 9 18.793 22.397 9.040 1.00 0.00 C ATOM 137 O GLU A 9 19.344 23.492 8.911 1.00 0.00 O ATOM 138 CB GLU A 9 20.038 20.265 8.462 1.00 0.00 C ATOM 139 CG GLU A 9 21.200 19.345 8.878 1.00 0.00 C ATOM 140 CD GLU A 9 21.731 18.457 7.737 1.00 0.00 C ATOM 141 OE1 GLU A 9 22.922 18.062 7.791 1.00 0.00 O ATOM 142 OE2 GLU A 9 20.993 18.116 6.783 1.00 0.00 O1- ATOM 0 H GLU A 9 18.685 19.485 10.388 1.00 0.00 H new ATOM 0 HA GLU A 9 20.481 21.621 10.082 1.00 0.00 H new ATOM 0 HB2 GLU A 9 19.190 19.655 8.149 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.340 20.858 7.599 1.00 0.00 H new ATOM 0 HG2 GLU A 9 22.017 19.958 9.259 1.00 0.00 H new ATOM 0 HG3 GLU A 9 20.870 18.707 9.698 1.00 0.00 H new ATOM 149 N LEU A 10 17.491 22.212 8.778 1.00 0.00 N ATOM 150 CA LEU A 10 16.572 23.280 8.350 1.00 0.00 C ATOM 151 C LEU A 10 16.342 24.325 9.459 1.00 0.00 C ATOM 152 O LEU A 10 16.325 25.530 9.199 1.00 0.00 O ATOM 153 CB LEU A 10 15.218 22.662 7.931 1.00 0.00 C ATOM 154 CG LEU A 10 15.271 21.597 6.821 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.885 20.995 6.592 1.00 0.00 C ATOM 156 CD2 LEU A 10 15.769 22.163 5.496 1.00 0.00 C ATOM 0 H LEU A 10 17.038 21.302 8.858 1.00 0.00 H new ATOM 0 HA LEU A 10 17.031 23.791 7.504 1.00 0.00 H new ATOM 0 HB2 LEU A 10 14.758 22.215 8.812 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.561 23.467 7.602 1.00 0.00 H new ATOM 0 HG LEU A 10 15.972 20.834 7.160 1.00 0.00 H new ATOM 0 HD11 LEU A 10 13.940 20.244 5.804 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.534 20.530 7.513 1.00 0.00 H new ATOM 0 HD13 LEU A 10 13.191 21.782 6.295 1.00 0.00 H new ATOM 0 HD21 LEU A 10 15.788 21.372 4.746 1.00 0.00 H new ATOM 0 HD22 LEU A 10 15.101 22.959 5.167 1.00 0.00 H new ATOM 0 HD23 LEU A 10 16.774 22.563 5.626 1.00 0.00 H new ATOM 168 N SER A 11 16.186 23.868 10.703 1.00 0.00 N ATOM 169 CA SER A 11 15.996 24.719 11.882 1.00 0.00 C ATOM 170 C SER A 11 17.208 25.615 12.150 1.00 0.00 C ATOM 171 O SER A 11 17.072 26.822 12.336 1.00 0.00 O ATOM 172 CB SER A 11 15.694 23.811 13.081 1.00 0.00 C ATOM 173 OG SER A 11 15.360 24.537 14.244 1.00 0.00 O ATOM 0 H SER A 11 16.188 22.872 10.925 1.00 0.00 H new ATOM 0 HA SER A 11 15.160 25.396 11.706 1.00 0.00 H new ATOM 0 HB2 SER A 11 14.872 23.142 12.827 1.00 0.00 H new ATOM 0 HB3 SER A 11 16.563 23.185 13.285 1.00 0.00 H new ATOM 0 HG SER A 11 15.175 23.913 14.977 1.00 0.00 H new ATOM 179 N CYS A 12 18.420 25.057 12.082 1.00 0.00 N ATOM 180 CA CYS A 12 19.664 25.809 12.253 1.00 0.00 C ATOM 181 C CYS A 12 19.978 26.765 11.090 1.00 0.00 C ATOM 182 O CYS A 12 20.546 27.841 11.312 1.00 0.00 O ATOM 183 CB CYS A 12 20.804 24.811 12.480 1.00 0.00 C ATOM 184 SG CYS A 12 20.735 23.968 14.079 1.00 0.00 S ATOM 0 H CYS A 12 18.565 24.063 11.905 1.00 0.00 H new ATOM 0 HA CYS A 12 19.546 26.459 13.120 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.783 24.065 11.686 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.755 25.337 12.399 1.00 0.00 H new ATOM 189 N ARG A 13 19.582 26.437 9.851 1.00 0.00 N ATOM 190 CA ARG A 13 19.802 27.327 8.698 1.00 0.00 C ATOM 191 C ARG A 13 19.043 28.654 8.830 1.00 0.00 C ATOM 192 O ARG A 13 19.532 29.674 8.345 1.00 0.00 O ATOM 193 CB ARG A 13 19.484 26.590 7.394 1.00 0.00 C ATOM 194 CG ARG A 13 20.086 27.347 6.198 1.00 0.00 C ATOM 195 CD ARG A 13 19.909 26.602 4.879 1.00 0.00 C ATOM 196 NE ARG A 13 20.555 25.276 4.890 1.00 0.00 N ATOM 197 CZ ARG A 13 19.975 24.107 4.697 1.00 0.00 C ATOM 198 NH1 ARG A 13 18.694 23.945 4.551 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 20.688 23.027 4.641 1.00 0.00 N ATOM 0 H ARG A 13 19.108 25.564 9.621 1.00 0.00 H new ATOM 0 HA ARG A 13 20.857 27.600 8.677 1.00 0.00 H new ATOM 0 HB2 ARG A 13 19.885 25.577 7.433 1.00 0.00 H new ATOM 0 HB3 ARG A 13 18.405 26.501 7.272 1.00 0.00 H new ATOM 0 HG2 ARG A 13 19.618 28.328 6.122 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.148 27.514 6.376 1.00 0.00 H new ATOM 0 HD2 ARG A 13 18.845 26.483 4.672 1.00 0.00 H new ATOM 0 HD3 ARG A 13 20.326 27.200 4.069 1.00 0.00 H new ATOM 0 HE ARG A 13 21.560 25.261 5.066 1.00 0.00 H new ATOM 0 HH11 ARG A 13 18.071 24.752 4.583 1.00 0.00 H new ATOM 0 HH12 ARG A 13 18.311 23.011 4.405 1.00 0.00 H new ATOM 0 HH21 ARG A 13 21.701 23.079 4.746 1.00 0.00 H new ATOM 0 HH22 ARG A 13 20.236 22.125 4.492 1.00 0.00 H new ATOM 213 N SER A 14 17.960 28.697 9.607 1.00 0.00 N ATOM 214 CA SER A 14 17.242 29.927 9.982 1.00 0.00 C ATOM 215 C SER A 14 18.027 30.904 10.890 1.00 0.00 C ATOM 216 O SER A 14 17.497 31.960 11.253 1.00 0.00 O ATOM 217 CB SER A 14 15.880 29.564 10.578 1.00 0.00 C ATOM 218 OG SER A 14 15.121 28.898 9.584 1.00 0.00 O ATOM 0 H SER A 14 17.542 27.857 10.007 1.00 0.00 H new ATOM 0 HA SER A 14 17.108 30.491 9.059 1.00 0.00 H new ATOM 0 HB2 SER A 14 16.006 28.924 11.451 1.00 0.00 H new ATOM 0 HB3 SER A 14 15.361 30.462 10.913 1.00 0.00 H new ATOM 0 HG SER A 14 14.244 28.656 9.949 1.00 0.00 H new ATOM 224 N LEU A 15 19.285 30.588 11.237 1.00 0.00 N ATOM 225 CA LEU A 15 20.272 31.478 11.866 1.00 0.00 C ATOM 226 C LEU A 15 21.614 31.480 11.086 1.00 0.00 C ATOM 227 O LEU A 15 22.586 32.115 11.504 1.00 0.00 O ATOM 228 CB LEU A 15 20.465 31.062 13.337 1.00 0.00 C ATOM 229 CG LEU A 15 19.219 31.211 14.231 1.00 0.00 C ATOM 230 CD1 LEU A 15 19.483 30.567 15.594 1.00 0.00 C ATOM 231 CD2 LEU A 15 18.844 32.678 14.461 1.00 0.00 C ATOM 0 H LEU A 15 19.661 29.653 11.077 1.00 0.00 H new ATOM 0 HA LEU A 15 19.899 32.502 11.837 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.789 30.022 13.364 1.00 0.00 H new ATOM 0 HB3 LEU A 15 21.272 31.658 13.763 1.00 0.00 H new ATOM 0 HG LEU A 15 18.395 30.718 13.715 1.00 0.00 H new ATOM 0 HD11 LEU A 15 18.600 30.674 16.224 1.00 0.00 H new ATOM 0 HD12 LEU A 15 19.707 29.509 15.459 1.00 0.00 H new ATOM 0 HD13 LEU A 15 20.331 31.059 16.071 1.00 0.00 H new ATOM 0 HD21 LEU A 15 17.960 32.732 15.097 1.00 0.00 H new ATOM 0 HD22 LEU A 15 19.672 33.193 14.947 1.00 0.00 H new ATOM 0 HD23 LEU A 15 18.632 33.154 13.503 1.00 0.00 H new ATOM 243 N GLY A 16 21.667 30.775 9.948 1.00 0.00 N ATOM 244 CA GLY A 16 22.855 30.557 9.113 1.00 0.00 C ATOM 245 C GLY A 16 23.795 29.457 9.623 1.00 0.00 C ATOM 246 O GLY A 16 25.005 29.578 9.447 1.00 0.00 O ATOM 0 H GLY A 16 20.839 30.318 9.566 1.00 0.00 H new ATOM 0 HA2 GLY A 16 22.533 30.303 8.103 1.00 0.00 H new ATOM 0 HA3 GLY A 16 23.412 31.491 9.044 1.00 0.00 H new ATOM 250 N LEU A 17 23.274 28.416 10.286 1.00 0.00 N ATOM 251 CA LEU A 17 24.059 27.397 11.003 1.00 0.00 C ATOM 252 C LEU A 17 23.797 25.975 10.482 1.00 0.00 C ATOM 253 O LEU A 17 22.748 25.679 9.906 1.00 0.00 O ATOM 254 CB LEU A 17 23.750 27.456 12.517 1.00 0.00 C ATOM 255 CG LEU A 17 23.670 28.848 13.154 1.00 0.00 C ATOM 256 CD1 LEU A 17 23.139 28.878 14.586 1.00 0.00 C ATOM 257 CD2 LEU A 17 25.044 29.481 13.187 1.00 0.00 C ATOM 0 H LEU A 17 22.269 28.253 10.341 1.00 0.00 H new ATOM 0 HA LEU A 17 25.110 27.624 10.825 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.801 26.949 12.690 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.516 26.886 13.042 1.00 0.00 H new ATOM 0 HG LEU A 17 22.963 29.391 12.526 1.00 0.00 H new ATOM 0 HD11 LEU A 17 23.121 29.907 14.946 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.129 28.468 14.608 1.00 0.00 H new ATOM 0 HD13 LEU A 17 23.787 28.280 15.227 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.978 30.470 13.641 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.718 28.857 13.773 1.00 0.00 H new ATOM 0 HD23 LEU A 17 25.427 29.573 12.171 1.00 0.00 H new ATOM 269 N LEU A 18 24.735 25.075 10.764 1.00 0.00 N ATOM 270 CA LEU A 18 24.618 23.624 10.589 1.00 0.00 C ATOM 271 C LEU A 18 23.994 23.006 11.855 1.00 0.00 C ATOM 272 O LEU A 18 24.223 23.522 12.945 1.00 0.00 O ATOM 273 CB LEU A 18 26.025 23.069 10.284 1.00 0.00 C ATOM 274 CG LEU A 18 26.148 21.535 10.268 1.00 0.00 C ATOM 275 CD1 LEU A 18 25.317 20.901 9.150 1.00 0.00 C ATOM 276 CD2 LEU A 18 27.607 21.126 10.069 1.00 0.00 C ATOM 0 H LEU A 18 25.643 25.348 11.139 1.00 0.00 H new ATOM 0 HA LEU A 18 23.962 23.368 9.757 1.00 0.00 H new ATOM 0 HB2 LEU A 18 26.344 23.451 9.314 1.00 0.00 H new ATOM 0 HB3 LEU A 18 26.720 23.463 11.026 1.00 0.00 H new ATOM 0 HG LEU A 18 25.773 21.180 11.228 1.00 0.00 H new ATOM 0 HD11 LEU A 18 25.435 19.818 9.178 1.00 0.00 H new ATOM 0 HD12 LEU A 18 24.266 21.155 9.289 1.00 0.00 H new ATOM 0 HD13 LEU A 18 25.657 21.278 8.185 1.00 0.00 H new ATOM 0 HD21 LEU A 18 27.682 20.039 10.059 1.00 0.00 H new ATOM 0 HD22 LEU A 18 27.970 21.523 9.121 1.00 0.00 H new ATOM 0 HD23 LEU A 18 28.211 21.524 10.884 1.00 0.00 H new ATOM 288 N GLY A 19 23.236 21.912 11.715 1.00 0.00 N ATOM 289 CA GLY A 19 22.659 21.149 12.830 1.00 0.00 C ATOM 290 C GLY A 19 23.330 19.786 13.048 1.00 0.00 C ATOM 291 O GLY A 19 23.444 19.013 12.094 1.00 0.00 O ATOM 0 H GLY A 19 23.001 21.523 10.802 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.742 21.737 13.744 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.596 20.997 12.644 1.00 0.00 H new ATOM 295 N LYS A 20 23.751 19.496 14.291 1.00 0.00 N ATOM 296 CA LYS A 20 24.416 18.255 14.753 1.00 0.00 C ATOM 297 C LYS A 20 23.949 17.835 16.159 1.00 0.00 C ATOM 298 O LYS A 20 23.750 18.680 17.031 1.00 0.00 O ATOM 299 CB LYS A 20 25.940 18.448 14.748 1.00 0.00 C ATOM 300 CG LYS A 20 26.514 18.223 13.343 1.00 0.00 C ATOM 301 CD LYS A 20 27.938 18.753 13.201 1.00 0.00 C ATOM 302 CE LYS A 20 28.930 18.083 14.161 1.00 0.00 C ATOM 303 NZ LYS A 20 30.334 18.314 13.749 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.630 20.163 15.053 1.00 0.00 H new ATOM 0 HA LYS A 20 24.139 17.458 14.063 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.185 19.454 15.089 1.00 0.00 H new ATOM 0 HB3 LYS A 20 26.401 17.753 15.450 1.00 0.00 H new ATOM 0 HG2 LYS A 20 26.502 17.157 13.116 1.00 0.00 H new ATOM 0 HG3 LYS A 20 25.873 18.712 12.610 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.275 18.601 12.176 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.938 19.828 13.380 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.778 18.470 15.169 1.00 0.00 H new ATOM 0 HE3 LYS A 20 28.733 17.012 14.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.975 17.846 14.422 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.485 17.923 12.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 30.529 19.335 13.738 1.00 0.00 H new ATOM 317 N CYS A 21 23.815 16.532 16.407 1.00 0.00 N ATOM 318 CA CYS A 21 23.493 15.967 17.725 1.00 0.00 C ATOM 319 C CYS A 21 24.670 16.045 18.723 1.00 0.00 C ATOM 320 O CYS A 21 25.835 15.882 18.335 1.00 0.00 O ATOM 321 CB CYS A 21 23.019 14.520 17.524 1.00 0.00 C ATOM 322 SG CYS A 21 22.510 13.604 19.009 1.00 0.00 S ATOM 0 H CYS A 21 23.929 15.822 15.684 1.00 0.00 H new ATOM 0 HA CYS A 21 22.701 16.565 18.175 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.179 14.532 16.829 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.823 13.964 17.042 1.00 0.00 H new ATOM 327 N ILE A 22 24.366 16.222 20.018 1.00 0.00 N ATOM 328 CA ILE A 22 25.324 16.135 21.145 1.00 0.00 C ATOM 329 C ILE A 22 24.941 15.103 22.229 1.00 0.00 C ATOM 330 O ILE A 22 25.570 15.047 23.290 1.00 0.00 O ATOM 331 CB ILE A 22 25.609 17.526 21.757 1.00 0.00 C ATOM 332 CG1 ILE A 22 24.312 18.249 22.183 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.463 18.368 20.801 1.00 0.00 C ATOM 334 CD1 ILE A 22 24.529 19.291 23.282 1.00 0.00 C ATOM 0 H ILE A 22 23.418 16.437 20.326 1.00 0.00 H new ATOM 0 HA ILE A 22 26.248 15.757 20.707 1.00 0.00 H new ATOM 0 HB ILE A 22 26.184 17.382 22.672 1.00 0.00 H new ATOM 0 HG12 ILE A 22 23.874 18.736 21.312 1.00 0.00 H new ATOM 0 HG13 ILE A 22 23.591 17.510 22.531 1.00 0.00 H new ATOM 0 HG21 ILE A 22 26.654 19.344 21.247 1.00 0.00 H new ATOM 0 HG22 ILE A 22 27.410 17.861 20.617 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.932 18.498 19.858 1.00 0.00 H new ATOM 0 HD11 ILE A 22 23.577 19.760 23.532 1.00 0.00 H new ATOM 0 HD12 ILE A 22 24.938 18.806 24.168 1.00 0.00 H new ATOM 0 HD13 ILE A 22 25.226 20.051 22.930 1.00 0.00 H new ATOM 346 N GLY A 23 23.942 14.261 21.963 1.00 0.00 N ATOM 347 CA GLY A 23 23.523 13.142 22.817 1.00 0.00 C ATOM 348 C GLY A 23 22.010 12.920 22.776 1.00 0.00 C ATOM 349 O GLY A 23 21.541 11.844 22.397 1.00 0.00 O ATOM 0 H GLY A 23 23.379 14.340 21.116 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.031 12.232 22.497 1.00 0.00 H new ATOM 0 HA3 GLY A 23 23.833 13.335 23.844 1.00 0.00 H new ATOM 353 N GLU A 24 21.248 13.952 23.143 1.00 0.00 N ATOM 354 CA GLU A 24 19.774 13.953 23.142 1.00 0.00 C ATOM 355 C GLU A 24 19.164 15.301 22.696 1.00 0.00 C ATOM 356 O GLU A 24 17.942 15.443 22.641 1.00 0.00 O ATOM 357 CB GLU A 24 19.232 13.567 24.529 1.00 0.00 C ATOM 358 CG GLU A 24 19.910 12.360 25.187 1.00 0.00 C ATOM 359 CD GLU A 24 19.269 12.044 26.533 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.660 10.959 26.668 1.00 0.00 O ATOM 361 OE2 GLU A 24 19.400 12.858 27.475 1.00 0.00 O1- ATOM 0 H GLU A 24 21.645 14.837 23.459 1.00 0.00 H new ATOM 0 HA GLU A 24 19.471 13.209 22.406 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.334 14.426 25.192 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.166 13.359 24.439 1.00 0.00 H new ATOM 0 HG2 GLU A 24 19.834 11.493 24.531 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.972 12.564 25.324 1.00 0.00 H new ATOM 368 N GLU A 25 19.996 16.292 22.371 1.00 0.00 N ATOM 369 CA GLU A 25 19.618 17.558 21.740 1.00 0.00 C ATOM 370 C GLU A 25 20.443 17.768 20.461 1.00 0.00 C ATOM 371 O GLU A 25 21.662 17.556 20.457 1.00 0.00 O ATOM 372 CB GLU A 25 19.848 18.716 22.731 1.00 0.00 C ATOM 373 CG GLU A 25 19.319 20.081 22.251 1.00 0.00 C ATOM 374 CD GLU A 25 17.785 20.174 22.202 1.00 0.00 C ATOM 375 OE1 GLU A 25 17.252 20.830 21.273 1.00 0.00 O ATOM 376 OE2 GLU A 25 17.104 19.640 23.105 1.00 0.00 O1- ATOM 0 H GLU A 25 20.999 16.231 22.549 1.00 0.00 H new ATOM 0 HA GLU A 25 18.562 17.532 21.470 1.00 0.00 H new ATOM 0 HB2 GLU A 25 19.369 18.468 23.678 1.00 0.00 H new ATOM 0 HB3 GLU A 25 20.917 18.803 22.927 1.00 0.00 H new ATOM 0 HG2 GLU A 25 19.699 20.860 22.912 1.00 0.00 H new ATOM 0 HG3 GLU A 25 19.717 20.285 21.257 1.00 0.00 H new ATOM 383 N CYS A 26 19.796 18.190 19.373 1.00 0.00 N ATOM 384 CA CYS A 26 20.494 18.659 18.179 1.00 0.00 C ATOM 385 C CYS A 26 20.734 20.176 18.270 1.00 0.00 C ATOM 386 O CYS A 26 19.778 20.959 18.354 1.00 0.00 O ATOM 387 CB CYS A 26 19.736 18.211 16.931 1.00 0.00 C ATOM 388 SG CYS A 26 20.644 18.547 15.402 1.00 0.00 S ATOM 0 H CYS A 26 18.779 18.216 19.297 1.00 0.00 H new ATOM 0 HA CYS A 26 21.484 18.209 18.107 1.00 0.00 H new ATOM 0 HB2 CYS A 26 19.531 17.143 17.000 1.00 0.00 H new ATOM 0 HB3 CYS A 26 18.772 18.719 16.895 1.00 0.00 H new ATOM 393 N LYS A 27 22.008 20.584 18.293 1.00 0.00 N ATOM 394 CA LYS A 27 22.442 21.984 18.453 1.00 0.00 C ATOM 395 C LYS A 27 22.878 22.605 17.124 1.00 0.00 C ATOM 396 O LYS A 27 23.132 21.884 16.156 1.00 0.00 O ATOM 397 CB LYS A 27 23.538 22.078 19.520 1.00 0.00 C ATOM 398 CG LYS A 27 24.912 21.586 19.038 1.00 0.00 C ATOM 399 CD LYS A 27 25.961 21.751 20.136 1.00 0.00 C ATOM 400 CE LYS A 27 26.221 23.218 20.479 1.00 0.00 C ATOM 401 NZ LYS A 27 27.305 23.352 21.472 1.00 0.00 N1+ ATOM 0 H LYS A 27 22.789 19.935 18.199 1.00 0.00 H new ATOM 0 HA LYS A 27 21.587 22.568 18.793 1.00 0.00 H new ATOM 0 HB2 LYS A 27 23.627 23.114 19.847 1.00 0.00 H new ATOM 0 HB3 LYS A 27 23.237 21.494 20.390 1.00 0.00 H new ATOM 0 HG2 LYS A 27 24.846 20.538 18.746 1.00 0.00 H new ATOM 0 HG3 LYS A 27 25.214 22.146 18.153 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.631 21.224 21.032 1.00 0.00 H new ATOM 0 HD3 LYS A 27 26.893 21.285 19.817 1.00 0.00 H new ATOM 0 HE2 LYS A 27 26.485 23.764 19.573 1.00 0.00 H new ATOM 0 HE3 LYS A 27 25.309 23.670 20.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.458 24.358 21.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 27.041 22.850 22.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 28.180 22.942 21.088 1.00 0.00 H new ATOM 415 N CYS A 28 23.007 23.933 17.106 1.00 0.00 N ATOM 416 CA CYS A 28 23.501 24.666 15.943 1.00 0.00 C ATOM 417 C CYS A 28 24.962 25.119 16.077 1.00 0.00 C ATOM 418 O CYS A 28 25.425 25.453 17.173 1.00 0.00 O ATOM 419 CB CYS A 28 22.602 25.855 15.652 1.00 0.00 C ATOM 420 SG CYS A 28 20.840 25.484 15.437 1.00 0.00 S ATOM 0 H CYS A 28 22.771 24.529 17.899 1.00 0.00 H new ATOM 0 HA CYS A 28 23.475 23.969 15.106 1.00 0.00 H new ATOM 0 HB2 CYS A 28 22.705 26.572 16.467 1.00 0.00 H new ATOM 0 HB3 CYS A 28 22.963 26.346 14.748 1.00 0.00 H new ATOM 425 N VAL A 29 25.675 25.185 14.948 1.00 0.00 N ATOM 426 CA VAL A 29 27.123 25.474 14.876 1.00 0.00 C ATOM 427 C VAL A 29 27.517 26.173 13.564 1.00 0.00 C ATOM 428 O VAL A 29 26.864 25.950 12.538 1.00 0.00 O ATOM 429 CB VAL A 29 27.988 24.200 15.049 1.00 0.00 C ATOM 430 CG1 VAL A 29 27.900 23.623 16.466 1.00 0.00 C ATOM 431 CG2 VAL A 29 27.674 23.089 14.039 1.00 0.00 C ATOM 0 H VAL A 29 25.255 25.036 14.030 1.00 0.00 H new ATOM 0 HA VAL A 29 27.321 26.150 15.708 1.00 0.00 H new ATOM 0 HB VAL A 29 29.004 24.545 14.858 1.00 0.00 H new ATOM 0 HG11 VAL A 29 28.524 22.732 16.535 1.00 0.00 H new ATOM 0 HG12 VAL A 29 28.248 24.366 17.184 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.866 23.360 16.688 1.00 0.00 H new ATOM 0 HG21 VAL A 29 28.322 22.233 14.227 1.00 0.00 H new ATOM 0 HG22 VAL A 29 26.632 22.786 14.144 1.00 0.00 H new ATOM 0 HG23 VAL A 29 27.845 23.458 13.028 1.00 0.00 H new ATOM 441 N PRO A 30 28.604 26.973 13.554 1.00 0.00 N ATOM 442 CA PRO A 30 29.219 27.525 12.350 1.00 0.00 C ATOM 443 C PRO A 30 30.056 26.451 11.634 1.00 0.00 C ATOM 444 O PRO A 30 31.292 26.475 11.632 1.00 0.00 O ATOM 445 CB PRO A 30 30.027 28.726 12.838 1.00 0.00 C ATOM 446 CG PRO A 30 30.518 28.266 14.209 1.00 0.00 C ATOM 447 CD PRO A 30 29.360 27.405 14.719 1.00 0.00 C ATOM 0 HA PRO A 30 28.497 27.846 11.599 1.00 0.00 H new ATOM 0 HB2 PRO A 30 30.855 28.956 12.168 1.00 0.00 H new ATOM 0 HB3 PRO A 30 29.414 29.625 12.908 1.00 0.00 H new ATOM 0 HG2 PRO A 30 31.443 27.695 14.135 1.00 0.00 H new ATOM 0 HG3 PRO A 30 30.716 29.109 14.871 1.00 0.00 H new ATOM 0 HD2 PRO A 30 29.735 26.546 15.276 1.00 0.00 H new ATOM 0 HD3 PRO A 30 28.727 27.974 15.400 1.00 0.00 H new ATOM 455 N HIS A 31 29.329 25.471 11.095 1.00 0.00 N ATOM 456 CA HIS A 31 29.761 24.405 10.176 1.00 0.00 C ATOM 457 C HIS A 31 31.002 23.647 10.641 1.00 0.00 C ATOM 458 O HIS A 31 30.933 23.039 11.729 1.00 0.00 O ATOM 459 CB HIS A 31 29.864 24.983 8.757 1.00 0.00 C ATOM 460 CG HIS A 31 28.624 25.706 8.311 1.00 0.00 C ATOM 461 ND1 HIS A 31 28.281 27.007 8.681 1.00 0.00 N ATOM 462 CD2 HIS A 31 27.611 25.166 7.578 1.00 0.00 C ATOM 463 CE1 HIS A 31 27.068 27.218 8.155 1.00 0.00 C ATOM 464 NE2 HIS A 31 26.645 26.142 7.479 1.00 0.00 N ATOM 465 OXT HIS A 31 32.056 23.671 9.955 1.00 0.00 O1- ATOM 0 H HIS A 31 28.334 25.392 11.306 1.00 0.00 H new ATOM 0 HA HIS A 31 29.002 23.623 10.170 1.00 0.00 H new ATOM 0 HB2 HIS A 31 30.710 25.669 8.713 1.00 0.00 H new ATOM 0 HB3 HIS A 31 30.074 24.173 8.058 1.00 0.00 H new ATOM 0 HD2 HIS A 31 27.573 24.172 7.159 1.00 0.00 H new ATOM 0 HE1 HIS A 31 26.506 28.134 8.262 1.00 0.00 H new ATOM 0 HE2 HIS A 31 25.760 26.060 6.978 1.00 0.00 H new