USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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+ 138:sc= 0.0315 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.458 X(o=-0.46,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 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 14.697 24.695 36.470 1.00 0.00 N ATOM 2 CA ALA A 1 16.122 24.780 36.842 1.00 0.00 C ATOM 3 C ALA A 1 16.895 25.568 35.785 1.00 0.00 C ATOM 4 O ALA A 1 16.615 25.420 34.598 1.00 0.00 O ATOM 5 CB ALA A 1 16.732 23.392 37.055 1.00 0.00 C ATOM 0 H1 ALA A 1 14.346 23.735 36.659 1.00 0.00 H new ATOM 0 H2 ALA A 1 14.151 25.380 37.030 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.589 24.911 35.458 1.00 0.00 H new ATOM 0 HA ALA A 1 16.195 25.310 37.792 1.00 0.00 H new ATOM 0 HB1 ALA A 1 17.782 23.494 37.328 1.00 0.00 H new ATOM 0 HB2 ALA A 1 16.198 22.879 37.854 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.651 22.814 36.135 1.00 0.00 H new ATOM 13 N PHE A 2 17.866 26.396 36.183 1.00 0.00 N ATOM 14 CA PHE A 2 18.524 27.334 35.263 1.00 0.00 C ATOM 15 C PHE A 2 19.445 26.633 34.239 1.00 0.00 C ATOM 16 O PHE A 2 20.454 26.021 34.611 1.00 0.00 O ATOM 17 CB PHE A 2 19.309 28.392 36.056 1.00 0.00 C ATOM 18 CG PHE A 2 18.515 29.178 37.089 1.00 0.00 C ATOM 19 CD1 PHE A 2 18.885 29.130 38.447 1.00 0.00 C ATOM 20 CD2 PHE A 2 17.447 30.001 36.680 1.00 0.00 C ATOM 21 CE1 PHE A 2 18.189 29.901 39.394 1.00 0.00 C ATOM 22 CE2 PHE A 2 16.751 30.769 37.630 1.00 0.00 C ATOM 23 CZ PHE A 2 17.119 30.715 38.985 1.00 0.00 C ATOM 0 H PHE A 2 18.216 26.437 37.140 1.00 0.00 H new ATOM 0 HA PHE A 2 17.734 27.818 34.689 1.00 0.00 H new ATOM 0 HB2 PHE A 2 20.137 27.896 36.563 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.745 29.097 35.349 1.00 0.00 H new ATOM 0 HD1 PHE A 2 19.704 28.500 38.761 1.00 0.00 H new ATOM 0 HD2 PHE A 2 17.164 30.042 35.639 1.00 0.00 H new ATOM 0 HE1 PHE A 2 18.476 29.868 40.435 1.00 0.00 H new ATOM 0 HE2 PHE A 2 15.933 31.401 37.318 1.00 0.00 H new ATOM 0 HZ PHE A 2 16.578 31.300 39.714 1.00 0.00 H new ATOM 33 N CYS A 3 19.129 26.782 32.944 1.00 0.00 N ATOM 34 CA CYS A 3 19.998 26.393 31.826 1.00 0.00 C ATOM 35 C CYS A 3 21.154 27.399 31.656 1.00 0.00 C ATOM 36 O CYS A 3 20.908 28.610 31.640 1.00 0.00 O ATOM 37 CB CYS A 3 19.164 26.303 30.537 1.00 0.00 C ATOM 38 SG CYS A 3 20.088 25.725 29.082 1.00 0.00 S ATOM 0 H CYS A 3 18.243 27.185 32.639 1.00 0.00 H new ATOM 0 HA CYS A 3 20.435 25.417 32.039 1.00 0.00 H new ATOM 0 HB2 CYS A 3 18.324 25.631 30.709 1.00 0.00 H new ATOM 0 HB3 CYS A 3 18.746 27.286 30.320 1.00 0.00 H new ATOM 43 N ASN A 4 22.395 26.925 31.512 1.00 0.00 N ATOM 44 CA ASN A 4 23.588 27.760 31.330 1.00 0.00 C ATOM 45 C ASN A 4 23.712 28.252 29.876 1.00 0.00 C ATOM 46 O ASN A 4 24.548 27.778 29.105 1.00 0.00 O ATOM 47 CB ASN A 4 24.846 27.001 31.783 1.00 0.00 C ATOM 48 CG ASN A 4 24.973 26.716 33.275 1.00 0.00 C ATOM 49 OD1 ASN A 4 25.827 25.946 33.700 1.00 0.00 O ATOM 50 ND2 ASN A 4 24.173 27.312 34.126 1.00 0.00 N ATOM 0 H ASN A 4 22.604 25.927 31.519 1.00 0.00 H new ATOM 0 HA ASN A 4 23.486 28.646 31.957 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.880 26.050 31.251 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.720 27.573 31.470 1.00 0.00 H new ATOM 0 HD21 ASN A 4 24.266 27.132 35.126 1.00 0.00 H new ATOM 0 HD22 ASN A 4 23.457 27.956 33.788 1.00 0.00 H new ATOM 57 N LEU A 5 22.878 29.218 29.493 1.00 0.00 N ATOM 58 CA LEU A 5 22.807 29.748 28.125 1.00 0.00 C ATOM 59 C LEU A 5 24.150 30.319 27.628 1.00 0.00 C ATOM 60 O LEU A 5 24.521 30.057 26.483 1.00 0.00 O ATOM 61 CB LEU A 5 21.664 30.778 28.049 1.00 0.00 C ATOM 62 CG LEU A 5 21.493 31.446 26.670 1.00 0.00 C ATOM 63 CD1 LEU A 5 21.204 30.436 25.557 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.317 32.423 26.697 1.00 0.00 C ATOM 0 H LEU A 5 22.220 29.664 30.133 1.00 0.00 H new ATOM 0 HA LEU A 5 22.591 28.924 27.445 1.00 0.00 H new ATOM 0 HB2 LEU A 5 20.730 30.285 28.318 1.00 0.00 H new ATOM 0 HB3 LEU A 5 21.841 31.553 28.794 1.00 0.00 H new ATOM 0 HG LEU A 5 22.436 31.952 26.464 1.00 0.00 H new ATOM 0 HD11 LEU A 5 21.093 30.962 24.609 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.030 29.728 25.485 1.00 0.00 H new ATOM 0 HD13 LEU A 5 20.283 29.898 25.784 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.207 32.888 25.717 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.403 31.885 26.948 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.501 33.194 27.445 1.00 0.00 H new ATOM 76 N ARG A 6 24.931 31.021 28.469 1.00 0.00 N ATOM 77 CA ARG A 6 26.255 31.511 28.064 1.00 0.00 C ATOM 78 C ARG A 6 27.258 30.373 27.884 1.00 0.00 C ATOM 79 O ARG A 6 27.983 30.354 26.899 1.00 0.00 O ATOM 80 CB ARG A 6 26.732 32.603 29.028 1.00 0.00 C ATOM 81 CG ARG A 6 27.602 32.133 30.203 1.00 0.00 C ATOM 82 CD ARG A 6 27.844 33.262 31.201 1.00 0.00 C ATOM 83 NE ARG A 6 28.465 34.441 30.589 1.00 0.00 N ATOM 84 CZ ARG A 6 29.046 35.441 31.224 1.00 0.00 C ATOM 85 NH1 ARG A 6 29.094 35.497 32.525 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 29.582 36.407 30.540 1.00 0.00 N ATOM 0 H ARG A 6 24.668 31.259 29.425 1.00 0.00 H new ATOM 0 HA ARG A 6 26.172 31.970 27.079 1.00 0.00 H new ATOM 0 HB2 ARG A 6 27.295 33.342 28.458 1.00 0.00 H new ATOM 0 HB3 ARG A 6 25.856 33.111 29.431 1.00 0.00 H new ATOM 0 HG2 ARG A 6 27.116 31.298 30.707 1.00 0.00 H new ATOM 0 HG3 ARG A 6 28.557 31.766 29.827 1.00 0.00 H new ATOM 0 HD2 ARG A 6 26.895 33.551 31.653 1.00 0.00 H new ATOM 0 HD3 ARG A 6 28.482 32.898 32.006 1.00 0.00 H new ATOM 0 HE ARG A 6 28.446 34.493 29.571 1.00 0.00 H new ATOM 0 HH11 ARG A 6 28.675 34.753 33.083 1.00 0.00 H new ATOM 0 HH12 ARG A 6 29.551 36.284 32.985 1.00 0.00 H new ATOM 0 HH21 ARG A 6 29.551 36.388 29.521 1.00 0.00 H new ATOM 0 HH22 ARG A 6 30.033 37.184 31.022 1.00 0.00 H new ATOM 100 N ARG A 7 27.267 29.384 28.784 1.00 0.00 N ATOM 101 CA ARG A 7 28.148 28.203 28.672 1.00 0.00 C ATOM 102 C ARG A 7 27.815 27.400 27.413 1.00 0.00 C ATOM 103 O ARG A 7 28.721 27.008 26.690 1.00 0.00 O ATOM 104 CB ARG A 7 28.064 27.331 29.938 1.00 0.00 C ATOM 105 CG ARG A 7 29.206 26.305 30.076 1.00 0.00 C ATOM 106 CD ARG A 7 30.458 26.854 30.777 1.00 0.00 C ATOM 107 NE ARG A 7 31.129 27.933 30.032 1.00 0.00 N ATOM 108 CZ ARG A 7 31.898 27.812 28.962 1.00 0.00 C ATOM 109 NH1 ARG A 7 32.159 26.680 28.387 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 32.447 28.843 28.406 1.00 0.00 N ATOM 0 H ARG A 7 26.668 29.374 29.610 1.00 0.00 H new ATOM 0 HA ARG A 7 29.178 28.549 28.583 1.00 0.00 H new ATOM 0 HB2 ARG A 7 28.066 27.980 30.814 1.00 0.00 H new ATOM 0 HB3 ARG A 7 27.112 26.800 29.937 1.00 0.00 H new ATOM 0 HG2 ARG A 7 28.840 25.442 30.632 1.00 0.00 H new ATOM 0 HG3 ARG A 7 29.484 25.950 29.083 1.00 0.00 H new ATOM 0 HD2 ARG A 7 30.178 27.225 31.763 1.00 0.00 H new ATOM 0 HD3 ARG A 7 31.164 26.038 30.932 1.00 0.00 H new ATOM 0 HE ARG A 7 30.985 28.881 30.380 1.00 0.00 H new ATOM 0 HH11 ARG A 7 31.763 25.816 28.758 1.00 0.00 H new ATOM 0 HH12 ARG A 7 32.760 26.653 27.563 1.00 0.00 H new ATOM 0 HH21 ARG A 7 32.291 29.774 28.792 1.00 0.00 H new ATOM 0 HH22 ARG A 7 33.036 28.725 27.582 1.00 0.00 H new ATOM 124 N CYS A 8 26.523 27.238 27.120 1.00 0.00 N ATOM 125 CA CYS A 8 26.011 26.685 25.862 1.00 0.00 C ATOM 126 C CYS A 8 26.576 27.429 24.638 1.00 0.00 C ATOM 127 O CYS A 8 27.232 26.819 23.793 1.00 0.00 O ATOM 128 CB CYS A 8 24.475 26.723 25.920 1.00 0.00 C ATOM 129 SG CYS A 8 23.581 26.383 24.384 1.00 0.00 S ATOM 0 H CYS A 8 25.781 27.495 27.771 1.00 0.00 H new ATOM 0 HA CYS A 8 26.341 25.653 25.745 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.147 26.002 26.668 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.175 27.709 26.275 1.00 0.00 H new ATOM 134 N GLU A 9 26.398 28.754 24.568 1.00 0.00 N ATOM 135 CA GLU A 9 26.922 29.604 23.488 1.00 0.00 C ATOM 136 C GLU A 9 28.450 29.516 23.342 1.00 0.00 C ATOM 137 O GLU A 9 28.945 29.288 22.239 1.00 0.00 O ATOM 138 CB GLU A 9 26.555 31.074 23.776 1.00 0.00 C ATOM 139 CG GLU A 9 25.138 31.465 23.352 1.00 0.00 C ATOM 140 CD GLU A 9 25.151 32.219 22.020 1.00 0.00 C ATOM 141 OE1 GLU A 9 25.798 31.759 21.048 1.00 0.00 O ATOM 142 OE2 GLU A 9 24.534 33.312 21.940 1.00 0.00 O1- ATOM 0 H GLU A 9 25.877 29.276 25.272 1.00 0.00 H new ATOM 0 HA GLU A 9 26.473 29.247 22.561 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.667 31.261 24.844 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.267 31.721 23.263 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.522 30.570 23.261 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.683 32.088 24.122 1.00 0.00 H new ATOM 149 N LEU A 10 29.204 29.708 24.429 1.00 0.00 N ATOM 150 CA LEU A 10 30.670 29.796 24.417 1.00 0.00 C ATOM 151 C LEU A 10 31.335 28.431 24.181 1.00 0.00 C ATOM 152 O LEU A 10 32.388 28.360 23.544 1.00 0.00 O ATOM 153 CB LEU A 10 31.156 30.424 25.743 1.00 0.00 C ATOM 154 CG LEU A 10 31.206 31.964 25.828 1.00 0.00 C ATOM 155 CD1 LEU A 10 32.234 32.523 24.848 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.886 32.685 25.552 1.00 0.00 C ATOM 0 H LEU A 10 28.805 29.809 25.362 1.00 0.00 H new ATOM 0 HA LEU A 10 30.964 30.431 23.582 1.00 0.00 H new ATOM 0 HB2 LEU A 10 30.508 30.064 26.542 1.00 0.00 H new ATOM 0 HB3 LEU A 10 32.157 30.044 25.948 1.00 0.00 H new ATOM 0 HG LEU A 10 31.469 32.154 26.869 1.00 0.00 H new ATOM 0 HD11 LEU A 10 32.254 33.610 24.923 1.00 0.00 H new ATOM 0 HD12 LEU A 10 33.220 32.124 25.088 1.00 0.00 H new ATOM 0 HD13 LEU A 10 31.963 32.234 23.832 1.00 0.00 H new ATOM 0 HD21 LEU A 10 30.034 33.761 25.638 1.00 0.00 H new ATOM 0 HD22 LEU A 10 29.544 32.445 24.545 1.00 0.00 H new ATOM 0 HD23 LEU A 10 29.137 32.363 26.276 1.00 0.00 H new ATOM 168 N SER A 11 30.736 27.335 24.655 1.00 0.00 N ATOM 169 CA SER A 11 31.221 25.975 24.385 1.00 0.00 C ATOM 170 C SER A 11 31.071 25.595 22.905 1.00 0.00 C ATOM 171 O SER A 11 31.888 24.839 22.375 1.00 0.00 O ATOM 172 CB SER A 11 30.489 24.998 25.310 1.00 0.00 C ATOM 173 OG SER A 11 30.924 23.667 25.125 1.00 0.00 O ATOM 0 H SER A 11 29.900 27.364 25.238 1.00 0.00 H new ATOM 0 HA SER A 11 32.290 25.927 24.593 1.00 0.00 H new ATOM 0 HB2 SER A 11 30.650 25.291 26.347 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.417 25.058 25.125 1.00 0.00 H new ATOM 0 HG SER A 11 30.435 23.075 25.734 1.00 0.00 H new ATOM 179 N CYS A 12 30.087 26.176 22.210 1.00 0.00 N ATOM 180 CA CYS A 12 29.908 26.038 20.763 1.00 0.00 C ATOM 181 C CYS A 12 30.704 27.090 19.962 1.00 0.00 C ATOM 182 O CYS A 12 31.204 26.779 18.878 1.00 0.00 O ATOM 183 CB CYS A 12 28.407 26.083 20.467 1.00 0.00 C ATOM 184 SG CYS A 12 27.457 24.784 21.312 1.00 0.00 S ATOM 0 H CYS A 12 29.380 26.767 22.647 1.00 0.00 H new ATOM 0 HA CYS A 12 30.315 25.081 20.436 1.00 0.00 H new ATOM 0 HB2 CYS A 12 28.016 27.057 20.762 1.00 0.00 H new ATOM 0 HB3 CYS A 12 28.255 25.991 19.392 1.00 0.00 H new ATOM 189 N ARG A 13 30.940 28.296 20.511 1.00 0.00 N ATOM 190 CA ARG A 13 31.795 29.326 19.883 1.00 0.00 C ATOM 191 C ARG A 13 33.205 28.802 19.654 1.00 0.00 C ATOM 192 O ARG A 13 33.773 29.034 18.588 1.00 0.00 O ATOM 193 CB ARG A 13 31.858 30.599 20.745 1.00 0.00 C ATOM 194 CG ARG A 13 32.614 31.727 20.015 1.00 0.00 C ATOM 195 CD ARG A 13 32.708 32.999 20.856 1.00 0.00 C ATOM 196 NE ARG A 13 33.750 32.888 21.888 1.00 0.00 N ATOM 197 CZ ARG A 13 34.199 33.864 22.652 1.00 0.00 C ATOM 198 NH1 ARG A 13 33.732 35.077 22.607 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 35.128 33.633 23.525 1.00 0.00 N ATOM 0 H ARG A 13 30.543 28.586 21.405 1.00 0.00 H new ATOM 0 HA ARG A 13 31.346 29.572 18.921 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.847 30.930 20.984 1.00 0.00 H new ATOM 0 HB3 ARG A 13 32.353 30.378 21.690 1.00 0.00 H new ATOM 0 HG2 ARG A 13 33.618 31.385 19.763 1.00 0.00 H new ATOM 0 HG3 ARG A 13 32.109 31.951 19.076 1.00 0.00 H new ATOM 0 HD2 ARG A 13 32.925 33.849 20.209 1.00 0.00 H new ATOM 0 HD3 ARG A 13 31.746 33.196 21.329 1.00 0.00 H new ATOM 0 HE ARG A 13 34.165 31.967 22.026 1.00 0.00 H new ATOM 0 HH11 ARG A 13 32.981 35.311 21.957 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.116 35.795 23.221 1.00 0.00 H new ATOM 0 HH21 ARG A 13 35.514 32.694 23.623 1.00 0.00 H new ATOM 0 HH22 ARG A 13 35.473 34.390 24.115 1.00 0.00 H new ATOM 213 N SER A 14 33.734 28.048 20.619 1.00 0.00 N ATOM 214 CA SER A 14 35.061 27.438 20.519 1.00 0.00 C ATOM 215 C SER A 14 35.201 26.493 19.313 1.00 0.00 C ATOM 216 O SER A 14 36.291 26.368 18.753 1.00 0.00 O ATOM 217 CB SER A 14 35.384 26.712 21.829 1.00 0.00 C ATOM 218 OG SER A 14 36.687 26.178 21.764 1.00 0.00 O ATOM 0 H SER A 14 33.253 27.843 21.495 1.00 0.00 H new ATOM 0 HA SER A 14 35.782 28.238 20.353 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.304 27.403 22.669 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.661 25.915 22.003 1.00 0.00 H new ATOM 0 HG SER A 14 36.893 25.715 22.603 1.00 0.00 H new ATOM 224 N LEU A 15 34.095 25.878 18.880 1.00 0.00 N ATOM 225 CA LEU A 15 34.005 25.019 17.697 1.00 0.00 C ATOM 226 C LEU A 15 33.776 25.816 16.401 1.00 0.00 C ATOM 227 O LEU A 15 34.356 25.483 15.363 1.00 0.00 O ATOM 228 CB LEU A 15 32.851 24.015 17.905 1.00 0.00 C ATOM 229 CG LEU A 15 32.887 23.220 19.223 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.670 22.299 19.298 1.00 0.00 C ATOM 231 CD2 LEU A 15 34.164 22.394 19.362 1.00 0.00 C ATOM 0 H LEU A 15 33.202 25.970 19.365 1.00 0.00 H new ATOM 0 HA LEU A 15 34.957 24.501 17.583 1.00 0.00 H new ATOM 0 HB2 LEU A 15 31.908 24.559 17.856 1.00 0.00 H new ATOM 0 HB3 LEU A 15 32.855 23.308 17.075 1.00 0.00 H new ATOM 0 HG LEU A 15 32.868 23.938 20.043 1.00 0.00 H new ATOM 0 HD11 LEU A 15 31.696 21.737 20.231 1.00 0.00 H new ATOM 0 HD12 LEU A 15 30.759 22.896 19.260 1.00 0.00 H new ATOM 0 HD13 LEU A 15 31.685 21.606 18.456 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.145 21.851 20.307 1.00 0.00 H new ATOM 0 HD22 LEU A 15 34.230 21.685 18.537 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.030 23.056 19.342 1.00 0.00 H new ATOM 243 N GLY A 16 32.932 26.853 16.458 1.00 0.00 N ATOM 244 CA GLY A 16 32.442 27.608 15.295 1.00 0.00 C ATOM 245 C GLY A 16 30.920 27.558 15.078 1.00 0.00 C ATOM 246 O GLY A 16 30.474 27.608 13.929 1.00 0.00 O ATOM 0 H GLY A 16 32.559 27.202 17.341 1.00 0.00 H new ATOM 0 HA2 GLY A 16 32.744 28.650 15.404 1.00 0.00 H new ATOM 0 HA3 GLY A 16 32.934 27.226 14.400 1.00 0.00 H new ATOM 250 N LEU A 17 30.126 27.391 16.147 1.00 0.00 N ATOM 251 CA LEU A 17 28.658 27.336 16.098 1.00 0.00 C ATOM 252 C LEU A 17 28.019 28.266 17.156 1.00 0.00 C ATOM 253 O LEU A 17 28.502 28.341 18.284 1.00 0.00 O ATOM 254 CB LEU A 17 28.104 25.883 16.189 1.00 0.00 C ATOM 255 CG LEU A 17 29.045 24.673 16.371 1.00 0.00 C ATOM 256 CD1 LEU A 17 28.208 23.430 16.677 1.00 0.00 C ATOM 257 CD2 LEU A 17 29.868 24.290 15.132 1.00 0.00 C ATOM 0 H LEU A 17 30.497 27.288 17.092 1.00 0.00 H new ATOM 0 HA LEU A 17 28.367 27.708 15.116 1.00 0.00 H new ATOM 0 HB2 LEU A 17 27.399 25.864 17.020 1.00 0.00 H new ATOM 0 HB3 LEU A 17 27.530 25.705 15.279 1.00 0.00 H new ATOM 0 HG LEU A 17 29.726 24.978 17.165 1.00 0.00 H new ATOM 0 HD11 LEU A 17 28.866 22.571 16.807 1.00 0.00 H new ATOM 0 HD12 LEU A 17 27.638 23.592 17.592 1.00 0.00 H new ATOM 0 HD13 LEU A 17 27.523 23.240 15.851 1.00 0.00 H new ATOM 0 HD21 LEU A 17 30.496 23.430 15.364 1.00 0.00 H new ATOM 0 HD22 LEU A 17 29.195 24.038 14.312 1.00 0.00 H new ATOM 0 HD23 LEU A 17 30.498 25.130 14.840 1.00 0.00 H new ATOM 269 N LEU A 18 26.921 28.949 16.810 1.00 0.00 N ATOM 270 CA LEU A 18 26.121 29.781 17.728 1.00 0.00 C ATOM 271 C LEU A 18 25.109 28.937 18.521 1.00 0.00 C ATOM 272 O LEU A 18 24.580 27.970 17.979 1.00 0.00 O ATOM 273 CB LEU A 18 25.412 30.915 16.959 1.00 0.00 C ATOM 274 CG LEU A 18 24.424 30.498 15.850 1.00 0.00 C ATOM 275 CD1 LEU A 18 23.187 31.400 15.858 1.00 0.00 C ATOM 276 CD2 LEU A 18 25.054 30.601 14.464 1.00 0.00 C ATOM 0 H LEU A 18 26.551 28.940 15.859 1.00 0.00 H new ATOM 0 HA LEU A 18 26.805 30.230 18.448 1.00 0.00 H new ATOM 0 HB2 LEU A 18 24.872 31.528 17.681 1.00 0.00 H new ATOM 0 HB3 LEU A 18 26.176 31.550 16.511 1.00 0.00 H new ATOM 0 HG LEU A 18 24.150 29.463 16.056 1.00 0.00 H new ATOM 0 HD11 LEU A 18 22.504 31.088 15.068 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.686 31.322 16.823 1.00 0.00 H new ATOM 0 HD13 LEU A 18 23.489 32.434 15.689 1.00 0.00 H new ATOM 0 HD21 LEU A 18 24.327 30.299 13.710 1.00 0.00 H new ATOM 0 HD22 LEU A 18 25.361 31.630 14.280 1.00 0.00 H new ATOM 0 HD23 LEU A 18 25.925 29.947 14.411 1.00 0.00 H new ATOM 288 N GLY A 19 24.815 29.282 19.780 1.00 0.00 N ATOM 289 CA GLY A 19 23.942 28.483 20.662 1.00 0.00 C ATOM 290 C GLY A 19 22.686 29.180 21.196 1.00 0.00 C ATOM 291 O GLY A 19 22.644 30.398 21.355 1.00 0.00 O ATOM 0 H GLY A 19 25.176 30.127 20.222 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.632 27.591 20.118 1.00 0.00 H new ATOM 0 HA3 GLY A 19 24.534 28.147 21.514 1.00 0.00 H new ATOM 295 N ALA A 20 21.674 28.377 21.538 1.00 0.00 N ATOM 296 CA ALA A 20 20.460 28.762 22.243 1.00 0.00 C ATOM 297 C ALA A 20 19.999 27.597 23.143 1.00 0.00 C ATOM 298 O ALA A 20 20.421 26.455 22.946 1.00 0.00 O ATOM 299 CB ALA A 20 19.393 29.155 21.216 1.00 0.00 C ATOM 0 H ALA A 20 21.687 27.382 21.314 1.00 0.00 H new ATOM 0 HA ALA A 20 20.642 29.622 22.887 1.00 0.00 H new ATOM 0 HB1 ALA A 20 18.479 29.445 21.734 1.00 0.00 H new ATOM 0 HB2 ALA A 20 19.754 29.993 20.619 1.00 0.00 H new ATOM 0 HB3 ALA A 20 19.186 28.307 20.563 1.00 0.00 H new ATOM 305 N CYS A 21 19.132 27.871 24.119 1.00 0.00 N ATOM 306 CA CYS A 21 18.593 26.862 25.038 1.00 0.00 C ATOM 307 C CYS A 21 17.053 26.810 25.034 1.00 0.00 C ATOM 308 O CYS A 21 16.372 27.749 25.459 1.00 0.00 O ATOM 309 CB CYS A 21 19.202 27.015 26.441 1.00 0.00 C ATOM 310 SG CYS A 21 18.722 25.676 27.571 1.00 0.00 S ATOM 0 H CYS A 21 18.779 28.811 24.297 1.00 0.00 H new ATOM 0 HA CYS A 21 18.899 25.883 24.669 1.00 0.00 H new ATOM 0 HB2 CYS A 21 20.289 27.042 26.359 1.00 0.00 H new ATOM 0 HB3 CYS A 21 18.891 27.970 26.864 1.00 0.00 H new ATOM 315 N ILE A 22 16.510 25.693 24.543 1.00 0.00 N ATOM 316 CA ILE A 22 15.081 25.430 24.330 1.00 0.00 C ATOM 317 C ILE A 22 14.430 25.028 25.664 1.00 0.00 C ATOM 318 O ILE A 22 14.196 23.848 25.943 1.00 0.00 O ATOM 319 CB ILE A 22 14.890 24.383 23.202 1.00 0.00 C ATOM 320 CG1 ILE A 22 15.726 24.667 21.930 1.00 0.00 C ATOM 321 CG2 ILE A 22 13.402 24.243 22.828 1.00 0.00 C ATOM 322 CD1 ILE A 22 15.497 26.035 21.272 1.00 0.00 C ATOM 0 H ILE A 22 17.089 24.900 24.267 1.00 0.00 H new ATOM 0 HA ILE A 22 14.573 26.332 23.990 1.00 0.00 H new ATOM 0 HB ILE A 22 15.260 23.444 23.614 1.00 0.00 H new ATOM 0 HG12 ILE A 22 16.782 24.580 22.185 1.00 0.00 H new ATOM 0 HG13 ILE A 22 15.510 23.891 21.196 1.00 0.00 H new ATOM 0 HG21 ILE A 22 13.294 23.503 22.035 1.00 0.00 H new ATOM 0 HG22 ILE A 22 12.836 23.923 23.702 1.00 0.00 H new ATOM 0 HG23 ILE A 22 13.022 25.204 22.482 1.00 0.00 H new ATOM 0 HD11 ILE A 22 16.133 26.126 20.391 1.00 0.00 H new ATOM 0 HD12 ILE A 22 14.452 26.126 20.976 1.00 0.00 H new ATOM 0 HD13 ILE A 22 15.743 26.826 21.981 1.00 0.00 H new ATOM 334 N GLY A 23 14.234 26.023 26.530 1.00 0.00 N ATOM 335 CA GLY A 23 13.838 25.867 27.932 1.00 0.00 C ATOM 336 C GLY A 23 14.963 25.273 28.783 1.00 0.00 C ATOM 337 O GLY A 23 15.687 26.001 29.467 1.00 0.00 O ATOM 0 H GLY A 23 14.351 27.001 26.264 1.00 0.00 H new ATOM 0 HA2 GLY A 23 13.550 26.837 28.337 1.00 0.00 H new ATOM 0 HA3 GLY A 23 12.960 25.224 27.991 1.00 0.00 H new ATOM 341 N GLU A 24 15.125 23.952 28.683 1.00 0.00 N ATOM 342 CA GLU A 24 16.057 23.139 29.475 1.00 0.00 C ATOM 343 C GLU A 24 17.235 22.536 28.685 1.00 0.00 C ATOM 344 O GLU A 24 18.171 22.031 29.307 1.00 0.00 O ATOM 345 CB GLU A 24 15.252 22.028 30.173 1.00 0.00 C ATOM 346 CG GLU A 24 14.871 20.865 29.234 1.00 0.00 C ATOM 347 CD GLU A 24 13.886 19.870 29.869 1.00 0.00 C ATOM 348 OE1 GLU A 24 13.106 19.220 29.131 1.00 0.00 O ATOM 349 OE2 GLU A 24 13.900 19.674 31.106 1.00 0.00 O1- ATOM 0 H GLU A 24 14.588 23.393 28.020 1.00 0.00 H new ATOM 0 HA GLU A 24 16.529 23.810 30.193 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.835 21.636 31.006 1.00 0.00 H new ATOM 0 HB3 GLU A 24 14.343 22.458 30.594 1.00 0.00 H new ATOM 0 HG2 GLU A 24 14.430 21.271 28.324 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.776 20.333 28.940 1.00 0.00 H new ATOM 356 N GLU A 25 17.203 22.532 27.346 1.00 0.00 N ATOM 357 CA GLU A 25 18.225 21.874 26.508 1.00 0.00 C ATOM 358 C GLU A 25 18.939 22.837 25.551 1.00 0.00 C ATOM 359 O GLU A 25 18.308 23.554 24.773 1.00 0.00 O ATOM 360 CB GLU A 25 17.653 20.643 25.781 1.00 0.00 C ATOM 361 CG GLU A 25 16.545 20.913 24.744 1.00 0.00 C ATOM 362 CD GLU A 25 16.126 19.663 23.959 1.00 0.00 C ATOM 363 OE1 GLU A 25 16.508 18.522 24.316 1.00 0.00 O ATOM 364 OE2 GLU A 25 15.397 19.801 22.944 1.00 0.00 O1- ATOM 0 H GLU A 25 16.466 22.986 26.807 1.00 0.00 H new ATOM 0 HA GLU A 25 18.998 21.520 27.190 1.00 0.00 H new ATOM 0 HB2 GLU A 25 18.474 20.131 25.279 1.00 0.00 H new ATOM 0 HB3 GLU A 25 17.260 19.956 26.530 1.00 0.00 H new ATOM 0 HG2 GLU A 25 15.673 21.322 25.254 1.00 0.00 H new ATOM 0 HG3 GLU A 25 16.891 21.674 24.044 1.00 0.00 H new ATOM 371 N CYS A 26 20.272 22.846 25.599 1.00 0.00 N ATOM 372 CA CYS A 26 21.121 23.586 24.669 1.00 0.00 C ATOM 373 C CYS A 26 21.145 22.924 23.281 1.00 0.00 C ATOM 374 O CYS A 26 21.334 21.710 23.177 1.00 0.00 O ATOM 375 CB CYS A 26 22.535 23.664 25.256 1.00 0.00 C ATOM 376 SG CYS A 26 23.793 24.379 24.163 1.00 0.00 S ATOM 0 H CYS A 26 20.801 22.328 26.301 1.00 0.00 H new ATOM 0 HA CYS A 26 20.717 24.590 24.536 1.00 0.00 H new ATOM 0 HB2 CYS A 26 22.498 24.253 26.173 1.00 0.00 H new ATOM 0 HB3 CYS A 26 22.850 22.659 25.536 1.00 0.00 H new ATOM 381 N LYS A 27 21.020 23.730 22.220 1.00 0.00 N ATOM 382 CA LYS A 27 21.245 23.334 20.821 1.00 0.00 C ATOM 383 C LYS A 27 21.985 24.455 20.087 1.00 0.00 C ATOM 384 O LYS A 27 21.534 25.605 20.100 1.00 0.00 O ATOM 385 CB LYS A 27 19.926 22.988 20.097 1.00 0.00 C ATOM 386 CG LYS A 27 19.069 21.874 20.721 1.00 0.00 C ATOM 387 CD LYS A 27 19.711 20.484 20.614 1.00 0.00 C ATOM 388 CE LYS A 27 19.662 19.913 19.192 1.00 0.00 C ATOM 389 NZ LYS A 27 20.107 18.502 19.175 1.00 0.00 N1+ ATOM 0 H LYS A 27 20.750 24.709 22.313 1.00 0.00 H new ATOM 0 HA LYS A 27 21.854 22.430 20.818 1.00 0.00 H new ATOM 0 HB2 LYS A 27 19.321 23.893 20.041 1.00 0.00 H new ATOM 0 HB3 LYS A 27 20.165 22.701 19.073 1.00 0.00 H new ATOM 0 HG2 LYS A 27 18.893 22.106 21.771 1.00 0.00 H new ATOM 0 HG3 LYS A 27 18.096 21.856 20.231 1.00 0.00 H new ATOM 0 HD2 LYS A 27 20.749 20.542 20.941 1.00 0.00 H new ATOM 0 HD3 LYS A 27 19.201 19.800 21.293 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.646 19.983 18.802 1.00 0.00 H new ATOM 0 HE3 LYS A 27 20.297 20.507 18.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 20.065 18.137 18.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 21.084 18.442 19.526 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 19.485 17.934 19.785 1.00 0.00 H new ATOM 403 N CYS A 28 23.099 24.128 19.437 1.00 0.00 N ATOM 404 CA CYS A 28 23.924 25.083 18.690 1.00 0.00 C ATOM 405 C CYS A 28 24.110 24.675 17.217 1.00 0.00 C ATOM 406 O CYS A 28 24.084 23.490 16.879 1.00 0.00 O ATOM 407 CB CYS A 28 25.226 25.378 19.453 1.00 0.00 C ATOM 408 SG CYS A 28 26.270 23.974 19.879 1.00 0.00 S ATOM 0 H CYS A 28 23.463 23.176 19.412 1.00 0.00 H new ATOM 0 HA CYS A 28 23.393 26.033 18.626 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.819 26.070 18.854 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.966 25.897 20.375 1.00 0.00 H new ATOM 413 N VAL A 29 24.274 25.671 16.340 1.00 0.00 N ATOM 414 CA VAL A 29 24.202 25.562 14.869 1.00 0.00 C ATOM 415 C VAL A 29 25.294 26.403 14.186 1.00 0.00 C ATOM 416 O VAL A 29 25.715 27.414 14.753 1.00 0.00 O ATOM 417 CB VAL A 29 22.805 25.981 14.352 1.00 0.00 C ATOM 418 CG1 VAL A 29 21.677 25.172 15.009 1.00 0.00 C ATOM 419 CG2 VAL A 29 22.508 27.473 14.556 1.00 0.00 C ATOM 0 H VAL A 29 24.470 26.624 16.646 1.00 0.00 H new ATOM 0 HA VAL A 29 24.371 24.516 14.613 1.00 0.00 H new ATOM 0 HB VAL A 29 22.835 25.772 13.283 1.00 0.00 H new ATOM 0 HG11 VAL A 29 20.716 25.501 14.615 1.00 0.00 H new ATOM 0 HG12 VAL A 29 21.815 24.113 14.792 1.00 0.00 H new ATOM 0 HG13 VAL A 29 21.699 25.327 16.088 1.00 0.00 H new ATOM 0 HG21 VAL A 29 21.514 27.702 14.172 1.00 0.00 H new ATOM 0 HG22 VAL A 29 22.550 27.710 15.619 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.249 28.068 14.022 1.00 0.00 H new ATOM 429 N PRO A 30 25.801 26.011 13.005 1.00 0.00 N ATOM 430 CA PRO A 30 26.959 26.660 12.388 1.00 0.00 C ATOM 431 C PRO A 30 26.676 28.080 11.869 1.00 0.00 C ATOM 432 O PRO A 30 25.529 28.485 11.639 1.00 0.00 O ATOM 433 CB PRO A 30 27.418 25.704 11.284 1.00 0.00 C ATOM 434 CG PRO A 30 26.148 24.949 10.901 1.00 0.00 C ATOM 435 CD PRO A 30 25.400 24.847 12.227 1.00 0.00 C ATOM 0 HA PRO A 30 27.742 26.828 13.127 1.00 0.00 H new ATOM 0 HB2 PRO A 30 27.833 26.245 10.434 1.00 0.00 H new ATOM 0 HB3 PRO A 30 28.194 25.026 11.640 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.569 25.487 10.151 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.372 23.966 10.487 1.00 0.00 H new ATOM 0 HD2 PRO A 30 24.322 24.837 12.067 1.00 0.00 H new ATOM 0 HD3 PRO A 30 25.653 23.924 12.748 1.00 0.00 H new ATOM 443 N TYR A 31 27.750 28.842 11.657 1.00 0.00 N ATOM 444 CA TYR A 31 27.714 30.194 11.086 1.00 0.00 C ATOM 445 C TYR A 31 27.227 30.197 9.633 1.00 0.00 C ATOM 446 O TYR A 31 26.287 30.978 9.347 1.00 0.00 O ATOM 447 CB TYR A 31 29.087 30.863 11.245 1.00 0.00 C ATOM 448 CG TYR A 31 29.653 30.914 12.658 1.00 0.00 C ATOM 449 CD1 TYR A 31 31.045 30.820 12.840 1.00 0.00 C ATOM 450 CD2 TYR A 31 28.821 31.088 13.786 1.00 0.00 C ATOM 451 CE1 TYR A 31 31.601 30.867 14.131 1.00 0.00 C ATOM 452 CE2 TYR A 31 29.373 31.128 15.083 1.00 0.00 C ATOM 453 CZ TYR A 31 30.768 31.009 15.259 1.00 0.00 C ATOM 454 OH TYR A 31 31.314 31.045 16.502 1.00 0.00 O ATOM 455 OXT TYR A 31 27.744 29.419 8.800 1.00 0.00 O1- ATOM 0 H TYR A 31 28.695 28.530 11.883 1.00 0.00 H new ATOM 0 HA TYR A 31 26.983 30.782 11.641 1.00 0.00 H new ATOM 0 HB2 TYR A 31 29.800 30.337 10.610 1.00 0.00 H new ATOM 0 HB3 TYR A 31 29.016 31.883 10.868 1.00 0.00 H new ATOM 0 HD1 TYR A 31 31.691 30.711 11.982 1.00 0.00 H new ATOM 0 HD2 TYR A 31 27.754 31.191 13.654 1.00 0.00 H new ATOM 0 HE1 TYR A 31 32.671 30.794 14.259 1.00 0.00 H new ATOM 0 HE2 TYR A 31 28.729 31.250 15.941 1.00 0.00 H new ATOM 0 HH TYR A 31 30.603 31.148 17.169 1.00 0.00 H new TER 465 TYR A 31