USER MOD reduce.3.24.130724 H: found=0, std=0, add=195, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 195 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 33 THR C :(NH2R) USER MOD Set 1.1: A 19 THR OG1 : rot 101:sc= 0.966 USER MOD Set 1.2: A 28 ASN : amide:sc= 0.673 K(o=1.6,f=0.29) USER MOD Set 2.1: A 21 SER OG : rot 123:sc= 0.0353 USER MOD Set 2.2: A 26 THR OG1 : rot 180:sc= 0.0313 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0.00271 USER MOD Single : A 12 THR OG1 : rot 180:sc= -0.0498 USER MOD Single : A 14 ASN : amide:sc= 1.04 K(o=1,f=-0.013) USER MOD Single : A 15 THR OG1 : rot 76:sc= 1.24 USER MOD Single : A 33 THR OG1 : rot -27:sc= 0.124 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -11.664 -1.307 3.515 1.00 0.00 N ATOM 2 CA GLY A 1 -11.281 -0.760 4.758 1.00 0.00 C ATOM 3 C GLY A 1 -11.195 0.708 4.529 1.00 0.00 C ATOM 4 O GLY A 1 -11.543 1.156 3.418 1.00 0.00 O ATOM 0 H2 GLY A 1 -11.744 -2.340 3.600 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -12.010 -0.995 5.533 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -10.324 -1.164 5.088 1.00 0.00 H new ATOM 8 N GLY A 2 -10.760 1.459 5.496 1.00 0.00 N ATOM 9 CA GLY A 2 -10.630 2.884 5.300 1.00 0.00 C ATOM 10 C GLY A 2 -9.455 3.181 4.410 1.00 0.00 C ATOM 11 O GLY A 2 -9.580 3.840 3.372 1.00 0.00 O ATOM 0 H GLY A 2 -10.490 1.121 6.420 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -11.542 3.282 4.855 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -10.502 3.380 6.262 1.00 0.00 H new ATOM 15 N GLY A 3 -8.333 2.655 4.791 1.00 0.00 N ATOM 16 CA GLY A 3 -7.132 2.811 4.054 1.00 0.00 C ATOM 17 C GLY A 3 -6.067 1.949 4.642 1.00 0.00 C ATOM 18 O GLY A 3 -6.334 1.169 5.562 1.00 0.00 O ATOM 0 H GLY A 3 -8.231 2.097 5.639 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -7.297 2.542 3.011 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -6.818 3.855 4.068 1.00 0.00 H new ATOM 22 N CYS A 4 -4.886 2.079 4.150 1.00 0.00 N ATOM 23 CA CYS A 4 -3.780 1.314 4.635 1.00 0.00 C ATOM 24 C CYS A 4 -2.640 2.205 5.023 1.00 0.00 C ATOM 25 O CYS A 4 -2.367 3.206 4.357 1.00 0.00 O ATOM 26 CB CYS A 4 -3.322 0.270 3.610 1.00 0.00 C ATOM 27 SG CYS A 4 -4.428 -1.169 3.457 1.00 0.00 S ATOM 0 H CYS A 4 -4.653 2.723 3.394 1.00 0.00 H new ATOM 0 HA CYS A 4 -4.119 0.781 5.523 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -3.233 0.750 2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.327 -0.079 3.885 1.00 0.00 H new ATOM 32 N GLY A 5 -2.027 1.880 6.128 1.00 0.00 N ATOM 33 CA GLY A 5 -0.854 2.573 6.566 1.00 0.00 C ATOM 34 C GLY A 5 0.351 1.688 6.389 1.00 0.00 C ATOM 35 O GLY A 5 1.489 2.109 6.591 1.00 0.00 O ATOM 0 H GLY A 5 -2.329 1.128 6.747 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.729 3.493 5.996 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.958 2.858 7.613 1.00 0.00 H new ATOM 39 N GLU A 6 0.087 0.445 6.015 1.00 0.00 N ATOM 40 CA GLU A 6 1.122 -0.536 5.786 1.00 0.00 C ATOM 41 C GLU A 6 1.929 -0.197 4.531 1.00 0.00 C ATOM 42 O GLU A 6 1.421 0.451 3.591 1.00 0.00 O ATOM 43 CB GLU A 6 0.524 -1.949 5.694 1.00 0.00 C ATOM 44 CG GLU A 6 -0.528 -2.141 4.604 1.00 0.00 C ATOM 45 CD GLU A 6 -0.972 -3.576 4.489 1.00 0.00 C ATOM 46 OE1 GLU A 6 -0.121 -4.430 4.232 1.00 0.00 O ATOM 47 OE2 GLU A 6 -2.181 -3.882 4.685 1.00 0.00 O ATOM 0 H GLU A 6 -0.858 0.093 5.863 1.00 0.00 H new ATOM 0 HA GLU A 6 1.804 -0.514 6.636 1.00 0.00 H new ATOM 0 HB2 GLU A 6 1.334 -2.658 5.524 1.00 0.00 H new ATOM 0 HB3 GLU A 6 0.077 -2.200 6.656 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.391 -1.511 4.820 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.123 -1.810 3.648 1.00 0.00 H new ATOM 54 N THR A 7 3.161 -0.600 4.522 1.00 0.00 N ATOM 55 CA THR A 7 4.027 -0.341 3.443 1.00 0.00 C ATOM 56 C THR A 7 4.184 -1.596 2.583 1.00 0.00 C ATOM 57 O THR A 7 3.858 -2.700 3.018 1.00 0.00 O ATOM 58 CB THR A 7 5.385 0.127 3.980 1.00 0.00 C ATOM 59 OG1 THR A 7 5.895 -0.827 4.938 1.00 0.00 O ATOM 60 CG2 THR A 7 5.267 1.485 4.647 1.00 0.00 C ATOM 0 H THR A 7 3.589 -1.127 5.283 1.00 0.00 H new ATOM 0 HA THR A 7 3.607 0.447 2.818 1.00 0.00 H new ATOM 0 HB THR A 7 6.070 0.206 3.136 1.00 0.00 H new ATOM 0 HG1 THR A 7 6.763 -0.521 5.274 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.244 1.794 5.019 1.00 0.00 H new ATOM 0 HG22 THR A 7 4.907 2.216 3.923 1.00 0.00 H new ATOM 0 HG23 THR A 7 4.565 1.422 5.479 1.00 0.00 H new ATOM 68 N CYS A 8 4.672 -1.438 1.387 1.00 0.00 N ATOM 69 CA CYS A 8 4.839 -2.534 0.491 1.00 0.00 C ATOM 70 C CYS A 8 6.238 -2.526 -0.055 1.00 0.00 C ATOM 71 O CYS A 8 6.469 -2.802 -1.226 1.00 0.00 O ATOM 72 CB CYS A 8 3.835 -2.432 -0.627 1.00 0.00 C ATOM 73 SG CYS A 8 3.978 -0.953 -1.683 1.00 0.00 S ATOM 0 H CYS A 8 4.966 -0.538 1.008 1.00 0.00 H new ATOM 0 HA CYS A 8 4.674 -3.471 1.022 1.00 0.00 H new ATOM 0 HB2 CYS A 8 3.929 -3.316 -1.257 1.00 0.00 H new ATOM 0 HB3 CYS A 8 2.834 -2.453 -0.195 1.00 0.00 H new ATOM 78 N VAL A 9 7.178 -2.289 0.823 1.00 0.00 N ATOM 79 CA VAL A 9 8.596 -2.201 0.460 1.00 0.00 C ATOM 80 C VAL A 9 9.075 -3.508 -0.205 1.00 0.00 C ATOM 81 O VAL A 9 9.885 -3.482 -1.145 1.00 0.00 O ATOM 82 CB VAL A 9 9.490 -1.853 1.686 1.00 0.00 C ATOM 83 CG1 VAL A 9 10.955 -1.721 1.288 1.00 0.00 C ATOM 84 CG2 VAL A 9 9.009 -0.575 2.353 1.00 0.00 C ATOM 0 H VAL A 9 6.996 -2.149 1.817 1.00 0.00 H new ATOM 0 HA VAL A 9 8.694 -1.387 -0.259 1.00 0.00 H new ATOM 0 HB VAL A 9 9.408 -2.675 2.398 1.00 0.00 H new ATOM 0 HG11 VAL A 9 11.551 -1.478 2.168 1.00 0.00 H new ATOM 0 HG12 VAL A 9 11.303 -2.663 0.863 1.00 0.00 H new ATOM 0 HG13 VAL A 9 11.061 -0.928 0.548 1.00 0.00 H new ATOM 0 HG21 VAL A 9 9.646 -0.348 3.208 1.00 0.00 H new ATOM 0 HG22 VAL A 9 9.054 0.247 1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 9 7.981 -0.706 2.692 1.00 0.00 H new ATOM 94 N GLY A 10 8.509 -4.624 0.225 1.00 0.00 N ATOM 95 CA GLY A 10 8.852 -5.915 -0.337 1.00 0.00 C ATOM 96 C GLY A 10 7.967 -6.278 -1.519 1.00 0.00 C ATOM 97 O GLY A 10 8.123 -7.334 -2.117 1.00 0.00 O ATOM 0 H GLY A 10 7.807 -4.659 0.965 1.00 0.00 H new ATOM 0 HA2 GLY A 10 9.895 -5.906 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 10 8.760 -6.681 0.433 1.00 0.00 H new ATOM 101 N GLY A 11 7.033 -5.404 -1.839 1.00 0.00 N ATOM 102 CA GLY A 11 6.157 -5.605 -2.970 1.00 0.00 C ATOM 103 C GLY A 11 4.928 -6.423 -2.635 1.00 0.00 C ATOM 104 O GLY A 11 4.409 -7.138 -3.479 1.00 0.00 O ATOM 0 H GLY A 11 6.863 -4.540 -1.324 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.845 -4.635 -3.357 1.00 0.00 H new ATOM 0 HA3 GLY A 11 6.711 -6.103 -3.766 1.00 0.00 H new ATOM 108 N THR A 12 4.470 -6.358 -1.404 1.00 0.00 N ATOM 109 CA THR A 12 3.301 -7.081 -0.987 1.00 0.00 C ATOM 110 C THR A 12 2.604 -6.264 0.101 1.00 0.00 C ATOM 111 O THR A 12 3.238 -5.453 0.777 1.00 0.00 O ATOM 112 CB THR A 12 3.697 -8.461 -0.393 1.00 0.00 C ATOM 113 OG1 THR A 12 4.677 -9.091 -1.234 1.00 0.00 O ATOM 114 CG2 THR A 12 2.493 -9.396 -0.293 1.00 0.00 C ATOM 0 H THR A 12 4.902 -5.800 -0.667 1.00 0.00 H new ATOM 0 HA THR A 12 2.647 -7.241 -1.844 1.00 0.00 H new ATOM 0 HB THR A 12 4.096 -8.281 0.605 1.00 0.00 H new ATOM 0 HG1 THR A 12 4.924 -9.960 -0.854 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.808 -10.351 0.127 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.737 -8.948 0.352 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.074 -9.557 -1.286 1.00 0.00 H new ATOM 122 N CYS A 13 1.349 -6.473 0.235 1.00 0.00 N ATOM 123 CA CYS A 13 0.536 -5.845 1.250 1.00 0.00 C ATOM 124 C CYS A 13 -0.316 -6.933 1.896 1.00 0.00 C ATOM 125 O CYS A 13 -0.536 -7.995 1.294 1.00 0.00 O ATOM 126 CB CYS A 13 -0.373 -4.750 0.651 1.00 0.00 C ATOM 127 SG CYS A 13 0.497 -3.431 -0.282 1.00 0.00 S ATOM 0 H CYS A 13 0.825 -7.105 -0.371 1.00 0.00 H new ATOM 0 HA CYS A 13 1.180 -5.362 1.985 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -1.096 -5.224 -0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.938 -4.287 1.460 1.00 0.00 H new ATOM 132 N ASN A 14 -0.760 -6.701 3.098 1.00 0.00 N ATOM 133 CA ASN A 14 -1.578 -7.657 3.826 1.00 0.00 C ATOM 134 C ASN A 14 -3.010 -7.489 3.417 1.00 0.00 C ATOM 135 O ASN A 14 -3.750 -8.460 3.267 1.00 0.00 O ATOM 136 CB ASN A 14 -1.441 -7.465 5.338 1.00 0.00 C ATOM 137 CG ASN A 14 -0.016 -7.614 5.817 1.00 0.00 C ATOM 138 OD1 ASN A 14 0.436 -8.703 6.158 1.00 0.00 O ATOM 139 ND2 ASN A 14 0.709 -6.537 5.822 1.00 0.00 N ATOM 0 H ASN A 14 -0.569 -5.841 3.613 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.237 -8.664 3.585 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.810 -6.476 5.610 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.071 -8.192 5.851 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.685 -6.581 6.115 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.303 -5.647 5.533 1.00 0.00 H new ATOM 146 N THR A 15 -3.403 -6.259 3.243 1.00 0.00 N ATOM 147 CA THR A 15 -4.712 -5.951 2.760 1.00 0.00 C ATOM 148 C THR A 15 -4.679 -6.013 1.220 1.00 0.00 C ATOM 149 O THR A 15 -3.979 -5.223 0.588 1.00 0.00 O ATOM 150 CB THR A 15 -5.107 -4.540 3.216 1.00 0.00 C ATOM 151 OG1 THR A 15 -4.835 -4.408 4.632 1.00 0.00 O ATOM 152 CG2 THR A 15 -6.586 -4.281 2.953 1.00 0.00 C ATOM 0 H THR A 15 -2.821 -5.443 3.433 1.00 0.00 H new ATOM 0 HA THR A 15 -5.441 -6.662 3.150 1.00 0.00 H new ATOM 0 HB THR A 15 -4.525 -3.810 2.653 1.00 0.00 H new ATOM 0 HG1 THR A 15 -3.872 -4.294 4.771 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.844 -3.275 3.284 1.00 0.00 H new ATOM 0 HG22 THR A 15 -6.788 -4.375 1.886 1.00 0.00 H new ATOM 0 HG23 THR A 15 -7.186 -5.008 3.501 1.00 0.00 H new ATOM 160 N PRO A 16 -5.439 -6.944 0.587 1.00 0.00 N ATOM 161 CA PRO A 16 -5.395 -7.141 -0.878 1.00 0.00 C ATOM 162 C PRO A 16 -6.111 -6.045 -1.638 1.00 0.00 C ATOM 163 O PRO A 16 -6.038 -5.924 -2.870 1.00 0.00 O ATOM 164 CB PRO A 16 -6.045 -8.502 -1.083 1.00 0.00 C ATOM 165 CG PRO A 16 -6.983 -8.650 0.075 1.00 0.00 C ATOM 166 CD PRO A 16 -6.374 -7.888 1.234 1.00 0.00 C ATOM 0 HA PRO A 16 -4.377 -7.101 -1.265 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -6.577 -8.548 -2.033 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -5.301 -9.299 -1.095 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -7.968 -8.254 -0.173 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -7.117 -9.701 0.332 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -7.135 -7.364 1.811 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -5.855 -8.555 1.922 1.00 0.00 H new ATOM 174 N GLY A 17 -6.746 -5.247 -0.885 1.00 0.00 N ATOM 175 CA GLY A 17 -7.468 -4.114 -1.392 1.00 0.00 C ATOM 176 C GLY A 17 -6.572 -2.904 -1.433 1.00 0.00 C ATOM 177 O GLY A 17 -6.935 -1.851 -1.941 1.00 0.00 O ATOM 0 H GLY A 17 -6.792 -5.348 0.129 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -7.845 -4.331 -2.392 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.334 -3.913 -0.761 1.00 0.00 H new ATOM 181 N CYS A 18 -5.400 -3.062 -0.890 1.00 0.00 N ATOM 182 CA CYS A 18 -4.425 -2.041 -0.898 1.00 0.00 C ATOM 183 C CYS A 18 -3.354 -2.371 -1.902 1.00 0.00 C ATOM 184 O CYS A 18 -2.772 -3.460 -1.915 1.00 0.00 O ATOM 185 CB CYS A 18 -3.896 -1.771 0.504 1.00 0.00 C ATOM 186 SG CYS A 18 -5.183 -1.044 1.589 1.00 0.00 S ATOM 0 H CYS A 18 -5.102 -3.920 -0.426 1.00 0.00 H new ATOM 0 HA CYS A 18 -4.877 -1.102 -1.216 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.535 -2.702 0.942 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.044 -1.094 0.447 1.00 0.00 H new ATOM 191 N THR A 19 -3.156 -1.437 -2.749 1.00 0.00 N ATOM 192 CA THR A 19 -2.313 -1.508 -3.874 1.00 0.00 C ATOM 193 C THR A 19 -0.956 -0.966 -3.494 1.00 0.00 C ATOM 194 O THR A 19 -0.850 -0.087 -2.625 1.00 0.00 O ATOM 195 CB THR A 19 -2.935 -0.607 -4.921 1.00 0.00 C ATOM 196 OG1 THR A 19 -4.353 -0.878 -4.944 1.00 0.00 O ATOM 197 CG2 THR A 19 -2.358 -0.858 -6.299 1.00 0.00 C ATOM 0 H THR A 19 -3.617 -0.531 -2.666 1.00 0.00 H new ATOM 0 HA THR A 19 -2.200 -2.529 -4.240 1.00 0.00 H new ATOM 0 HB THR A 19 -2.726 0.432 -4.664 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.828 -0.180 -4.446 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.832 -0.191 -7.019 1.00 0.00 H new ATOM 0 HG22 THR A 19 -1.284 -0.671 -6.283 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.542 -1.893 -6.588 1.00 0.00 H new ATOM 205 N CYS A 20 0.049 -1.449 -4.124 1.00 0.00 N ATOM 206 CA CYS A 20 1.359 -1.031 -3.816 1.00 0.00 C ATOM 207 C CYS A 20 1.781 0.105 -4.702 1.00 0.00 C ATOM 208 O CYS A 20 2.014 -0.057 -5.900 1.00 0.00 O ATOM 209 CB CYS A 20 2.329 -2.175 -3.936 1.00 0.00 C ATOM 210 SG CYS A 20 4.067 -1.736 -3.555 1.00 0.00 S ATOM 0 H CYS A 20 -0.016 -2.145 -4.867 1.00 0.00 H new ATOM 0 HA CYS A 20 1.364 -0.682 -2.783 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.014 -2.975 -3.266 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.281 -2.571 -4.950 1.00 0.00 H new ATOM 215 N SER A 21 1.805 1.243 -4.137 1.00 0.00 N ATOM 216 CA SER A 21 2.338 2.379 -4.737 1.00 0.00 C ATOM 217 C SER A 21 3.612 2.624 -3.963 1.00 0.00 C ATOM 218 O SER A 21 3.644 3.384 -2.989 1.00 0.00 O ATOM 219 CB SER A 21 1.335 3.509 -4.620 1.00 0.00 C ATOM 220 OG SER A 21 0.089 3.098 -5.198 1.00 0.00 O ATOM 0 H SER A 21 1.435 1.409 -3.201 1.00 0.00 H new ATOM 0 HA SER A 21 2.548 2.284 -5.802 1.00 0.00 H new ATOM 0 HB2 SER A 21 1.193 3.777 -3.573 1.00 0.00 H new ATOM 0 HB3 SER A 21 1.710 4.397 -5.129 1.00 0.00 H new ATOM 0 HG SER A 21 -0.623 3.177 -4.530 1.00 0.00 H new ATOM 226 N TRP A 22 4.616 1.842 -4.342 1.00 0.00 N ATOM 227 CA TRP A 22 5.849 1.679 -3.639 1.00 0.00 C ATOM 228 C TRP A 22 6.434 3.001 -3.151 1.00 0.00 C ATOM 229 O TRP A 22 6.504 3.996 -3.893 1.00 0.00 O ATOM 230 CB TRP A 22 6.840 0.877 -4.494 1.00 0.00 C ATOM 231 CG TRP A 22 8.038 0.356 -3.751 1.00 0.00 C ATOM 232 CD1 TRP A 22 8.146 -0.856 -3.147 1.00 0.00 C ATOM 233 CD2 TRP A 22 9.277 1.026 -3.514 1.00 0.00 C ATOM 234 NE1 TRP A 22 9.379 -0.988 -2.558 1.00 0.00 N ATOM 235 CE2 TRP A 22 10.088 0.155 -2.764 1.00 0.00 C ATOM 236 CE3 TRP A 22 9.775 2.274 -3.861 1.00 0.00 C ATOM 237 CZ2 TRP A 22 11.367 0.500 -2.359 1.00 0.00 C ATOM 238 CZ3 TRP A 22 11.039 2.615 -3.459 1.00 0.00 C ATOM 239 CH2 TRP A 22 11.824 1.734 -2.716 1.00 0.00 C ATOM 0 H TRP A 22 4.574 1.283 -5.194 1.00 0.00 H new ATOM 0 HA TRP A 22 5.643 1.110 -2.733 1.00 0.00 H new ATOM 0 HB2 TRP A 22 6.313 0.034 -4.941 1.00 0.00 H new ATOM 0 HB3 TRP A 22 7.185 1.508 -5.313 1.00 0.00 H new ATOM 0 HD1 TRP A 22 7.372 -1.609 -3.132 1.00 0.00 H new ATOM 0 HE1 TRP A 22 9.709 -1.808 -2.049 1.00 0.00 H new ATOM 0 HE3 TRP A 22 9.177 2.964 -4.438 1.00 0.00 H new ATOM 0 HZ2 TRP A 22 11.977 -0.181 -1.784 1.00 0.00 H new ATOM 0 HZ3 TRP A 22 11.435 3.585 -3.722 1.00 0.00 H new ATOM 0 HH2 TRP A 22 12.817 2.036 -2.416 1.00 0.00 H new ATOM 250 N PRO A 23 6.878 3.014 -1.899 1.00 0.00 N ATOM 251 CA PRO A 23 6.882 1.831 -1.046 1.00 0.00 C ATOM 252 C PRO A 23 5.664 1.706 -0.122 1.00 0.00 C ATOM 253 O PRO A 23 5.731 1.006 0.883 1.00 0.00 O ATOM 254 CB PRO A 23 8.148 2.044 -0.199 1.00 0.00 C ATOM 255 CG PRO A 23 8.641 3.421 -0.546 1.00 0.00 C ATOM 256 CD PRO A 23 7.499 4.122 -1.221 1.00 0.00 C ATOM 0 HA PRO A 23 6.854 0.919 -1.643 1.00 0.00 H new ATOM 0 HB2 PRO A 23 7.925 1.964 0.865 1.00 0.00 H new ATOM 0 HB3 PRO A 23 8.902 1.290 -0.425 1.00 0.00 H new ATOM 0 HG2 PRO A 23 8.952 3.959 0.349 1.00 0.00 H new ATOM 0 HG3 PRO A 23 9.508 3.369 -1.204 1.00 0.00 H new ATOM 0 HD2 PRO A 23 6.828 4.602 -0.509 1.00 0.00 H new ATOM 0 HD3 PRO A 23 7.836 4.895 -1.912 1.00 0.00 H new ATOM 264 N VAL A 24 4.556 2.331 -0.450 1.00 0.00 N ATOM 265 CA VAL A 24 3.429 2.299 0.458 1.00 0.00 C ATOM 266 C VAL A 24 2.147 1.679 -0.149 1.00 0.00 C ATOM 267 O VAL A 24 1.856 1.839 -1.340 1.00 0.00 O ATOM 268 CB VAL A 24 3.121 3.700 1.030 1.00 0.00 C ATOM 269 CG1 VAL A 24 4.314 4.271 1.776 1.00 0.00 C ATOM 270 CG2 VAL A 24 2.668 4.659 -0.053 1.00 0.00 C ATOM 0 H VAL A 24 4.410 2.854 -1.313 1.00 0.00 H new ATOM 0 HA VAL A 24 3.740 1.639 1.268 1.00 0.00 H new ATOM 0 HB VAL A 24 2.302 3.579 1.739 1.00 0.00 H new ATOM 0 HG11 VAL A 24 4.062 5.257 2.165 1.00 0.00 H new ATOM 0 HG12 VAL A 24 4.576 3.611 2.603 1.00 0.00 H new ATOM 0 HG13 VAL A 24 5.162 4.355 1.096 1.00 0.00 H new ATOM 0 HG21 VAL A 24 2.461 5.634 0.388 1.00 0.00 H new ATOM 0 HG22 VAL A 24 3.453 4.759 -0.802 1.00 0.00 H new ATOM 0 HG23 VAL A 24 1.764 4.274 -0.525 1.00 0.00 H new ATOM 280 N CYS A 25 1.386 0.964 0.665 1.00 0.00 N ATOM 281 CA CYS A 25 0.155 0.422 0.230 1.00 0.00 C ATOM 282 C CYS A 25 -0.946 1.455 0.401 1.00 0.00 C ATOM 283 O CYS A 25 -1.092 2.064 1.467 1.00 0.00 O ATOM 284 CB CYS A 25 -0.204 -0.781 1.047 1.00 0.00 C ATOM 285 SG CYS A 25 1.057 -2.085 1.141 1.00 0.00 S ATOM 0 H CYS A 25 1.622 0.757 1.635 1.00 0.00 H new ATOM 0 HA CYS A 25 0.256 0.140 -0.818 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -0.434 -0.452 2.060 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -1.117 -1.214 0.638 1.00 0.00 H new ATOM 290 N THR A 26 -1.689 1.655 -0.631 1.00 0.00 N ATOM 291 CA THR A 26 -2.803 2.573 -0.646 1.00 0.00 C ATOM 292 C THR A 26 -3.994 1.927 -1.334 1.00 0.00 C ATOM 293 O THR A 26 -3.962 0.769 -1.624 1.00 0.00 O ATOM 294 CB THR A 26 -2.429 3.875 -1.360 1.00 0.00 C ATOM 295 OG1 THR A 26 -1.546 3.601 -2.468 1.00 0.00 O ATOM 296 CG2 THR A 26 -1.808 4.889 -0.414 1.00 0.00 C ATOM 0 H THR A 26 -1.544 1.176 -1.520 1.00 0.00 H new ATOM 0 HA THR A 26 -3.066 2.812 0.384 1.00 0.00 H new ATOM 0 HB THR A 26 -3.350 4.317 -1.741 1.00 0.00 H new ATOM 0 HG1 THR A 26 -1.315 4.441 -2.918 1.00 0.00 H new ATOM 0 HG21 THR A 26 -1.559 5.796 -0.965 1.00 0.00 H new ATOM 0 HG22 THR A 26 -2.517 5.129 0.379 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.902 4.471 0.024 1.00 0.00 H new ATOM 304 N ARG A 27 -5.017 2.663 -1.598 1.00 0.00 N ATOM 305 CA ARG A 27 -6.143 2.181 -2.268 1.00 0.00 C ATOM 306 C ARG A 27 -6.187 2.868 -3.596 1.00 0.00 C ATOM 307 O ARG A 27 -6.066 4.080 -3.679 1.00 0.00 O ATOM 308 CB ARG A 27 -7.403 2.470 -1.470 1.00 0.00 C ATOM 309 CG ARG A 27 -7.610 1.595 -0.242 1.00 0.00 C ATOM 310 CD ARG A 27 -8.844 2.035 0.541 1.00 0.00 C ATOM 311 NE ARG A 27 -10.068 2.065 -0.290 1.00 0.00 N ATOM 312 CZ ARG A 27 -11.149 2.832 -0.029 1.00 0.00 C ATOM 313 NH1 ARG A 27 -11.209 3.541 1.097 1.00 0.00 N ATOM 314 NH2 ARG A 27 -12.170 2.866 -0.887 1.00 0.00 N ATOM 0 H ARG A 27 -5.081 3.647 -1.339 1.00 0.00 H new ATOM 0 HA ARG A 27 -6.086 1.100 -2.396 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -7.382 3.513 -1.153 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -8.264 2.354 -2.128 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -7.720 0.554 -0.547 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -6.730 1.648 0.399 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -8.997 1.357 1.381 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -8.669 3.026 0.959 1.00 0.00 H new ATOM 0 HE ARG A 27 -10.097 1.466 -1.115 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -10.438 3.505 1.764 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -12.026 4.120 1.292 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -12.136 2.312 -1.743 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -12.985 3.446 -0.687 1.00 0.00 H new ATOM 328 N ASN A 28 -6.318 2.101 -4.614 1.00 0.00 N ATOM 329 CA ASN A 28 -6.336 2.602 -6.000 1.00 0.00 C ATOM 330 C ASN A 28 -7.701 3.195 -6.406 1.00 0.00 C ATOM 331 O ASN A 28 -7.989 3.338 -7.601 1.00 0.00 O ATOM 332 CB ASN A 28 -5.952 1.488 -7.005 1.00 0.00 C ATOM 333 CG ASN A 28 -6.953 0.333 -7.056 1.00 0.00 C ATOM 334 OD1 ASN A 28 -7.949 0.388 -7.763 1.00 0.00 O ATOM 335 ND2 ASN A 28 -6.672 -0.726 -6.358 1.00 0.00 N ATOM 0 H ASN A 28 -6.419 1.089 -4.542 1.00 0.00 H new ATOM 0 HA ASN A 28 -5.596 3.402 -6.033 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -5.863 1.924 -8.000 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -4.970 1.095 -6.740 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -7.289 -1.538 -6.392 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -5.834 -0.746 -5.776 1.00 0.00 H new ATOM 342 N GLY A 29 -8.509 3.585 -5.445 1.00 0.00 N ATOM 343 CA GLY A 29 -9.825 4.094 -5.775 1.00 0.00 C ATOM 344 C GLY A 29 -10.802 2.978 -6.046 1.00 0.00 C ATOM 345 O GLY A 29 -11.691 3.095 -6.892 1.00 0.00 O ATOM 0 H GLY A 29 -8.287 3.562 -4.450 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -10.194 4.709 -4.954 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -9.757 4.739 -6.651 1.00 0.00 H new ATOM 349 N LEU A 30 -10.616 1.894 -5.356 1.00 0.00 N ATOM 350 CA LEU A 30 -11.464 0.732 -5.483 1.00 0.00 C ATOM 351 C LEU A 30 -12.445 0.724 -4.295 1.00 0.00 C ATOM 352 O LEU A 30 -12.266 1.541 -3.364 1.00 0.00 O ATOM 353 CB LEU A 30 -10.606 -0.571 -5.520 1.00 0.00 C ATOM 354 CG LEU A 30 -9.994 -1.070 -4.200 1.00 0.00 C ATOM 355 CD1 LEU A 30 -9.370 -2.439 -4.394 1.00 0.00 C ATOM 356 CD2 LEU A 30 -8.957 -0.106 -3.647 1.00 0.00 C ATOM 0 H LEU A 30 -9.862 1.783 -4.678 1.00 0.00 H new ATOM 0 HA LEU A 30 -12.024 0.772 -6.417 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -11.229 -1.370 -5.922 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -9.792 -0.415 -6.228 1.00 0.00 H new ATOM 0 HG LEU A 30 -10.805 -1.135 -3.475 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -8.941 -2.780 -3.452 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -10.134 -3.144 -4.721 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -8.586 -2.378 -5.149 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -8.553 -0.501 -2.715 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -8.150 0.014 -4.370 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -9.423 0.861 -3.459 1.00 0.00 H new ATOM 368 N PRO A 31 -13.489 -0.161 -4.301 1.00 0.00 N ATOM 369 CA PRO A 31 -14.471 -0.269 -3.202 1.00 0.00 C ATOM 370 C PRO A 31 -13.834 -0.370 -1.800 1.00 0.00 C ATOM 371 O PRO A 31 -12.633 -0.678 -1.644 1.00 0.00 O ATOM 372 CB PRO A 31 -15.241 -1.545 -3.538 1.00 0.00 C ATOM 373 CG PRO A 31 -15.184 -1.622 -5.018 1.00 0.00 C ATOM 374 CD PRO A 31 -13.827 -1.109 -5.399 1.00 0.00 C ATOM 0 HA PRO A 31 -15.091 0.626 -3.142 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -14.784 -2.420 -3.075 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -16.270 -1.496 -3.181 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -15.326 -2.646 -5.363 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -15.972 -1.021 -5.472 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -13.098 -1.917 -5.470 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -13.845 -0.610 -6.368 1.00 0.00 H new ATOM 382 N VAL A 32 -14.637 -0.108 -0.797 1.00 0.00 N ATOM 383 CA VAL A 32 -14.183 -0.061 0.570 1.00 0.00 C ATOM 384 C VAL A 32 -13.774 -1.444 1.056 1.00 0.00 C ATOM 385 O VAL A 32 -14.592 -2.337 1.252 1.00 0.00 O ATOM 386 CB VAL A 32 -15.256 0.513 1.509 1.00 0.00 C ATOM 387 CG1 VAL A 32 -14.724 0.693 2.926 1.00 0.00 C ATOM 388 CG2 VAL A 32 -15.842 1.812 0.973 1.00 0.00 C ATOM 0 H VAL A 32 -15.633 0.080 -0.909 1.00 0.00 H new ATOM 0 HA VAL A 32 -13.317 0.600 0.591 1.00 0.00 H new ATOM 0 HB VAL A 32 -16.065 -0.217 1.550 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -15.511 1.101 3.561 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -14.403 -0.272 3.320 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -13.877 1.379 2.912 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -16.596 2.184 1.666 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -15.049 2.553 0.867 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -16.301 1.630 0.001 1.00 0.00 H new ATOM 398 N THR A 33 -12.515 -1.595 1.188 1.00 0.00 N ATOM 399 CA THR A 33 -11.876 -2.806 1.686 1.00 0.00 C ATOM 400 C THR A 33 -11.425 -2.524 3.130 1.00 0.00 C ATOM 401 O THR A 33 -10.909 -3.383 3.847 1.00 0.00 O ATOM 402 CB THR A 33 -10.638 -3.153 0.779 1.00 0.00 C ATOM 403 OG1 THR A 33 -10.008 -4.384 1.178 1.00 0.00 O ATOM 404 CG2 THR A 33 -9.609 -2.014 0.800 1.00 0.00 C ATOM 0 H THR A 33 -11.848 -0.861 0.949 1.00 0.00 H new ATOM 0 HA THR A 33 -12.561 -3.654 1.665 1.00 0.00 H new ATOM 0 HB THR A 33 -11.014 -3.278 -0.236 1.00 0.00 H new ATOM 0 HG1 THR A 33 -10.172 -4.542 2.131 1.00 0.00 H new ATOM 0 HG21 THR A 33 -8.762 -2.277 0.166 1.00 0.00 H new ATOM 0 HG22 THR A 33 -10.071 -1.099 0.428 1.00 0.00 H new ATOM 0 HG23 THR A 33 -9.262 -1.856 1.821 1.00 0.00 H new TER 412 THR A 33