USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 179 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 CYS H1 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 29 VAL C :(NH2R) USER MOD Set 1.1: A 16 THR OG1 : rot 180:sc= 0.94 USER MOD Set 1.2: A 23 THR OG1 : rot 80:sc= -2.17! USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.137) USER MOD Single : A 4 THR OG1 : rot 30:sc= 0.13 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.667 USER MOD Single : A 11 ASN : amide:sc= -0.154 K(o=-0.15,f=-1.2) USER MOD Single : A 12 THR OG1 : rot 91:sc= 1.29 USER MOD Single : A 18 SER OG : rot -63:sc= 1.2 USER MOD Single : A 25 ASN : amide:sc= -0.225 K(o=-0.22,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.659 -2.736 -2.552 1.00 0.00 N ATOM 2 CA CYS A 1 3.592 -3.559 -2.010 1.00 0.00 C ATOM 3 C CYS A 1 2.953 -4.337 -3.163 1.00 0.00 C ATOM 4 O CYS A 1 2.848 -5.561 -3.108 1.00 0.00 O ATOM 5 CB CYS A 1 2.563 -2.722 -1.247 1.00 0.00 C ATOM 6 SG CYS A 1 3.145 -2.068 0.359 1.00 0.00 S ATOM 0 H3 CYS A 1 5.313 -2.469 -1.789 1.00 0.00 H new ATOM 0 HA CYS A 1 4.003 -4.260 -1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.258 -1.885 -1.875 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.675 -3.331 -1.075 1.00 0.00 H new ATOM 11 N GLY A 2 2.543 -3.593 -4.180 1.00 0.00 N ATOM 12 CA GLY A 2 1.918 -4.198 -5.344 1.00 0.00 C ATOM 13 C GLY A 2 0.394 -4.202 -5.208 1.00 0.00 C ATOM 14 O GLY A 2 -0.321 -4.402 -6.189 1.00 0.00 O ATOM 0 H GLY A 2 2.631 -2.578 -4.222 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.205 -3.650 -6.241 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.279 -5.219 -5.465 1.00 0.00 H new ATOM 18 N GLU A 3 -0.059 -3.980 -3.982 1.00 0.00 N ATOM 19 CA GLU A 3 -1.485 -3.956 -3.704 1.00 0.00 C ATOM 20 C GLU A 3 -2.050 -2.555 -3.946 1.00 0.00 C ATOM 21 O GLU A 3 -1.300 -1.581 -4.006 1.00 0.00 O ATOM 22 CB GLU A 3 -1.774 -4.425 -2.277 1.00 0.00 C ATOM 23 CG GLU A 3 -3.137 -5.114 -2.191 1.00 0.00 C ATOM 24 CD GLU A 3 -3.391 -5.653 -0.781 1.00 0.00 C ATOM 25 OE1 GLU A 3 -2.460 -6.287 -0.240 1.00 0.00 O ATOM 26 OE2 GLU A 3 -4.510 -5.417 -0.277 1.00 0.00 O ATOM 0 H GLU A 3 0.537 -3.815 -3.171 1.00 0.00 H new ATOM 0 HA GLU A 3 -1.979 -4.648 -4.386 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.994 -5.113 -1.952 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.750 -3.572 -1.598 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.923 -4.409 -2.462 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -3.181 -5.932 -2.910 1.00 0.00 H new ATOM 33 N THR A 4 -3.367 -2.496 -4.077 1.00 0.00 N ATOM 34 CA THR A 4 -4.040 -1.230 -4.310 1.00 0.00 C ATOM 35 C THR A 4 -5.036 -0.941 -3.186 1.00 0.00 C ATOM 36 O THR A 4 -5.816 -1.812 -2.802 1.00 0.00 O ATOM 37 CB THR A 4 -4.688 -1.287 -5.695 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.544 -2.425 -5.632 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.685 -1.637 -6.797 1.00 0.00 C ATOM 0 H THR A 4 -3.986 -3.305 -4.026 1.00 0.00 H new ATOM 0 HA THR A 4 -3.334 -0.399 -4.299 1.00 0.00 H new ATOM 0 HB THR A 4 -5.152 -0.326 -5.918 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.851 -2.552 -4.710 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.196 -1.664 -7.759 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.898 -0.883 -6.826 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.245 -2.613 -6.592 1.00 0.00 H new ATOM 47 N CYS A 5 -4.978 0.286 -2.688 1.00 0.00 N ATOM 48 CA CYS A 5 -5.865 0.701 -1.615 1.00 0.00 C ATOM 49 C CYS A 5 -6.982 1.556 -2.219 1.00 0.00 C ATOM 50 O CYS A 5 -7.263 2.650 -1.732 1.00 0.00 O ATOM 51 CB CYS A 5 -5.109 1.446 -0.513 1.00 0.00 C ATOM 52 SG CYS A 5 -4.661 3.172 -0.921 1.00 0.00 S ATOM 0 H CYS A 5 -4.330 1.006 -3.008 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.299 -0.178 -1.137 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.720 1.448 0.390 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.198 0.894 -0.280 1.00 0.00 H new ATOM 57 N VAL A 6 -7.588 1.023 -3.270 1.00 0.00 N ATOM 58 CA VAL A 6 -8.668 1.723 -3.944 1.00 0.00 C ATOM 59 C VAL A 6 -9.801 1.984 -2.950 1.00 0.00 C ATOM 60 O VAL A 6 -10.595 2.905 -3.136 1.00 0.00 O ATOM 61 CB VAL A 6 -9.121 0.929 -5.171 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.509 1.376 -5.632 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.102 1.045 -6.306 1.00 0.00 C ATOM 0 H VAL A 6 -7.352 0.115 -3.671 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.326 2.692 -4.308 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.186 -0.121 -4.885 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.807 0.796 -6.505 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.228 1.217 -4.828 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.483 2.434 -5.891 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.448 0.472 -7.166 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -7.990 2.092 -6.589 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.140 0.655 -5.973 1.00 0.00 H new ATOM 73 N GLY A 7 -9.840 1.157 -1.915 1.00 0.00 N ATOM 74 CA GLY A 7 -10.862 1.287 -0.891 1.00 0.00 C ATOM 75 C GLY A 7 -10.466 2.336 0.150 1.00 0.00 C ATOM 76 O GLY A 7 -11.326 3.003 0.723 1.00 0.00 O ATOM 0 H GLY A 7 -9.180 0.394 -1.764 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.810 1.566 -1.352 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.016 0.325 -0.402 1.00 0.00 H new ATOM 80 N GLY A 8 -9.144 2.404 0.390 1.00 0.00 N ATOM 81 CA GLY A 8 -8.630 3.391 1.325 1.00 0.00 C ATOM 82 C GLY A 8 -7.756 2.731 2.393 1.00 0.00 C ATOM 83 O GLY A 8 -7.395 3.366 3.383 1.00 0.00 O ATOM 0 H GLY A 8 -8.441 1.803 -0.040 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.049 4.140 0.786 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.460 3.913 1.801 1.00 0.00 H new ATOM 87 N THR A 9 -7.442 1.466 2.157 1.00 0.00 N ATOM 88 CA THR A 9 -6.617 0.713 3.087 1.00 0.00 C ATOM 89 C THR A 9 -5.805 -0.347 2.342 1.00 0.00 C ATOM 90 O THR A 9 -6.073 -0.634 1.176 1.00 0.00 O ATOM 91 CB THR A 9 -7.532 0.131 4.166 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.804 -0.983 4.676 1.00 0.00 O ATOM 93 CG2 THR A 9 -8.803 -0.490 3.583 1.00 0.00 C ATOM 0 H THR A 9 -7.744 0.943 1.335 1.00 0.00 H new ATOM 0 HA THR A 9 -5.883 1.355 3.574 1.00 0.00 H new ATOM 0 HB THR A 9 -7.802 0.915 4.874 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.325 -1.418 5.383 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.417 -0.888 4.391 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.365 0.271 3.042 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.534 -1.296 2.901 1.00 0.00 H new ATOM 101 N CYS A 10 -4.829 -0.902 3.046 1.00 0.00 N ATOM 102 CA CYS A 10 -3.976 -1.925 2.465 1.00 0.00 C ATOM 103 C CYS A 10 -4.086 -3.187 3.324 1.00 0.00 C ATOM 104 O CYS A 10 -4.250 -3.102 4.540 1.00 0.00 O ATOM 105 CB CYS A 10 -2.528 -1.448 2.335 1.00 0.00 C ATOM 106 SG CYS A 10 -2.284 -0.038 1.194 1.00 0.00 S ATOM 0 H CYS A 10 -4.610 -0.663 4.013 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.309 -2.146 1.451 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.163 -1.165 3.323 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.914 -2.282 1.995 1.00 0.00 H new ATOM 111 N ASN A 11 -3.992 -4.328 2.657 1.00 0.00 N ATOM 112 CA ASN A 11 -4.079 -5.605 3.344 1.00 0.00 C ATOM 113 C ASN A 11 -2.672 -6.073 3.722 1.00 0.00 C ATOM 114 O ASN A 11 -2.448 -6.539 4.838 1.00 0.00 O ATOM 115 CB ASN A 11 -4.707 -6.672 2.445 1.00 0.00 C ATOM 116 CG ASN A 11 -4.628 -8.054 3.098 1.00 0.00 C ATOM 117 OD1 ASN A 11 -4.581 -8.196 4.309 1.00 0.00 O ATOM 118 ND2 ASN A 11 -4.617 -9.062 2.230 1.00 0.00 N ATOM 0 H ASN A 11 -3.856 -4.395 1.648 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.699 -5.470 4.230 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.748 -6.419 2.246 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.194 -6.690 1.483 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -4.567 -10.024 2.566 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -4.659 -8.873 1.229 1.00 0.00 H new ATOM 125 N THR A 12 -1.761 -5.933 2.771 1.00 0.00 N ATOM 126 CA THR A 12 -0.382 -6.335 2.990 1.00 0.00 C ATOM 127 C THR A 12 0.205 -5.593 4.192 1.00 0.00 C ATOM 128 O THR A 12 -0.092 -4.419 4.407 1.00 0.00 O ATOM 129 CB THR A 12 0.392 -6.098 1.692 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.101 -7.099 0.806 1.00 0.00 O ATOM 131 CG2 THR A 12 1.881 -6.422 1.830 1.00 0.00 C ATOM 0 H THR A 12 -1.951 -5.547 1.846 1.00 0.00 H new ATOM 0 HA THR A 12 -0.313 -7.394 3.237 1.00 0.00 H new ATOM 0 HB THR A 12 0.274 -5.059 1.384 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.868 -6.746 0.308 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.383 -6.237 0.881 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.321 -5.791 2.602 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.001 -7.470 2.105 1.00 0.00 H new ATOM 139 N PRO A 13 1.044 -6.323 4.958 1.00 0.00 N ATOM 140 CA PRO A 13 1.478 -5.843 6.259 1.00 0.00 C ATOM 141 C PRO A 13 2.520 -4.732 6.114 1.00 0.00 C ATOM 142 O PRO A 13 3.482 -4.872 5.361 1.00 0.00 O ATOM 143 CB PRO A 13 2.015 -7.072 6.973 1.00 0.00 C ATOM 144 CG PRO A 13 2.305 -8.092 5.883 1.00 0.00 C ATOM 145 CD PRO A 13 1.405 -7.716 4.715 1.00 0.00 C ATOM 0 HA PRO A 13 0.669 -5.389 6.831 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.918 -6.834 7.536 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.287 -7.459 7.687 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.355 -8.066 5.592 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.095 -9.104 6.229 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.923 -7.830 3.763 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.521 -8.353 4.675 1.00 0.00 H new ATOM 153 N GLY A 14 2.294 -3.652 6.848 1.00 0.00 N ATOM 154 CA GLY A 14 3.201 -2.518 6.811 1.00 0.00 C ATOM 155 C GLY A 14 3.002 -1.698 5.535 1.00 0.00 C ATOM 156 O GLY A 14 3.768 -0.775 5.260 1.00 0.00 O ATOM 0 H GLY A 14 1.495 -3.539 7.472 1.00 0.00 H new ATOM 0 HA2 GLY A 14 3.034 -1.886 7.683 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.231 -2.870 6.864 1.00 0.00 H new ATOM 160 N CYS A 15 1.970 -2.064 4.790 1.00 0.00 N ATOM 161 CA CYS A 15 1.660 -1.374 3.549 1.00 0.00 C ATOM 162 C CYS A 15 0.663 -0.255 3.858 1.00 0.00 C ATOM 163 O CYS A 15 -0.387 -0.501 4.450 1.00 0.00 O ATOM 164 CB CYS A 15 1.128 -2.335 2.484 1.00 0.00 C ATOM 165 SG CYS A 15 2.381 -3.466 1.776 1.00 0.00 S ATOM 0 H CYS A 15 1.337 -2.830 5.022 1.00 0.00 H new ATOM 0 HA CYS A 15 2.571 -0.943 3.132 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.326 -2.931 2.920 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.688 -1.751 1.676 1.00 0.00 H new ATOM 170 N THR A 16 1.026 0.949 3.441 1.00 0.00 N ATOM 171 CA THR A 16 0.176 2.106 3.666 1.00 0.00 C ATOM 172 C THR A 16 -0.699 2.371 2.439 1.00 0.00 C ATOM 173 O THR A 16 -0.356 1.967 1.329 1.00 0.00 O ATOM 174 CB THR A 16 1.074 3.287 4.038 1.00 0.00 C ATOM 175 OG1 THR A 16 1.783 3.577 2.836 1.00 0.00 O ATOM 176 CG2 THR A 16 2.170 2.899 5.032 1.00 0.00 C ATOM 0 H THR A 16 1.897 1.148 2.949 1.00 0.00 H new ATOM 0 HA THR A 16 -0.517 1.934 4.490 1.00 0.00 H new ATOM 0 HB THR A 16 0.465 4.086 4.462 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.388 4.333 2.987 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.779 3.773 5.262 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.714 2.523 5.948 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.799 2.124 4.595 1.00 0.00 H new ATOM 184 N CYS A 17 -1.812 3.048 2.681 1.00 0.00 N ATOM 185 CA CYS A 17 -2.739 3.371 1.610 1.00 0.00 C ATOM 186 C CYS A 17 -2.211 4.604 0.874 1.00 0.00 C ATOM 187 O CYS A 17 -2.479 5.735 1.279 1.00 0.00 O ATOM 188 CB CYS A 17 -4.160 3.585 2.136 1.00 0.00 C ATOM 189 SG CYS A 17 -5.381 4.082 0.868 1.00 0.00 S ATOM 0 H CYS A 17 -2.093 3.382 3.603 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.802 2.533 0.915 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.501 2.663 2.607 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.133 4.349 2.913 1.00 0.00 H new ATOM 194 N SER A 18 -1.471 4.345 -0.194 1.00 0.00 N ATOM 195 CA SER A 18 -1.008 5.415 -1.061 1.00 0.00 C ATOM 196 C SER A 18 -1.894 5.501 -2.305 1.00 0.00 C ATOM 197 O SER A 18 -1.434 5.250 -3.418 1.00 0.00 O ATOM 198 CB SER A 18 0.453 5.204 -1.464 1.00 0.00 C ATOM 199 OG SER A 18 0.789 5.920 -2.650 1.00 0.00 O ATOM 0 H SER A 18 -1.181 3.410 -0.479 1.00 0.00 H new ATOM 0 HA SER A 18 -1.073 6.354 -0.511 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.103 5.525 -0.650 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.637 4.141 -1.618 1.00 0.00 H new ATOM 0 HG SER A 18 0.260 5.577 -3.400 1.00 0.00 H new ATOM 205 N TRP A 19 -3.150 5.856 -2.075 1.00 0.00 N ATOM 206 CA TRP A 19 -4.136 5.853 -3.142 1.00 0.00 C ATOM 207 C TRP A 19 -3.441 6.302 -4.429 1.00 0.00 C ATOM 208 O TRP A 19 -2.518 7.113 -4.390 1.00 0.00 O ATOM 209 CB TRP A 19 -5.340 6.724 -2.778 1.00 0.00 C ATOM 210 CG TRP A 19 -6.689 6.108 -3.152 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.448 5.279 -2.421 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.414 6.307 -4.384 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.604 4.930 -3.090 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.583 5.575 -4.321 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.093 7.079 -5.513 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.524 5.544 -5.357 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -8.044 7.037 -6.540 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.225 6.306 -6.493 1.00 0.00 C ATOM 0 H TRP A 19 -3.507 6.148 -1.165 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.537 4.851 -3.294 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.325 6.917 -1.705 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.242 7.688 -3.276 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.188 4.928 -1.433 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.339 4.312 -2.744 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.185 7.659 -5.583 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.432 4.964 -5.284 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.846 7.613 -7.432 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.909 6.326 -7.329 1.00 0.00 H new ATOM 229 N PRO A 20 -3.923 5.738 -5.569 1.00 0.00 N ATOM 230 CA PRO A 20 -4.890 4.655 -5.518 1.00 0.00 C ATOM 231 C PRO A 20 -4.220 3.341 -5.111 1.00 0.00 C ATOM 232 O PRO A 20 -4.899 2.369 -4.784 1.00 0.00 O ATOM 233 CB PRO A 20 -5.500 4.605 -6.909 1.00 0.00 C ATOM 234 CG PRO A 20 -4.531 5.346 -7.816 1.00 0.00 C ATOM 235 CD PRO A 20 -3.563 6.117 -6.933 1.00 0.00 C ATOM 0 HA PRO A 20 -5.662 4.816 -4.765 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.635 3.575 -7.240 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.483 5.075 -6.921 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.991 4.645 -8.452 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.070 6.026 -8.476 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.529 5.856 -7.157 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.660 7.192 -7.084 1.00 0.00 H new ATOM 243 N VAL A 21 -2.896 3.354 -5.145 1.00 0.00 N ATOM 244 CA VAL A 21 -2.130 2.139 -4.925 1.00 0.00 C ATOM 245 C VAL A 21 -1.638 2.107 -3.477 1.00 0.00 C ATOM 246 O VAL A 21 -1.897 3.032 -2.709 1.00 0.00 O ATOM 247 CB VAL A 21 -0.993 2.046 -5.945 1.00 0.00 C ATOM 248 CG1 VAL A 21 0.160 2.978 -5.567 1.00 0.00 C ATOM 249 CG2 VAL A 21 -0.506 0.603 -6.092 1.00 0.00 C ATOM 0 H VAL A 21 -2.334 4.187 -5.322 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.756 1.260 -5.075 1.00 0.00 H new ATOM 0 HB VAL A 21 -1.382 2.369 -6.911 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.955 2.893 -6.308 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.199 4.007 -5.537 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.547 2.699 -4.587 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.302 0.564 -6.823 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.143 0.242 -5.130 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.330 -0.027 -6.428 1.00 0.00 H new ATOM 259 N CYS A 22 -0.937 1.032 -3.147 1.00 0.00 N ATOM 260 CA CYS A 22 -0.406 0.867 -1.805 1.00 0.00 C ATOM 261 C CYS A 22 1.083 1.215 -1.830 1.00 0.00 C ATOM 262 O CYS A 22 1.671 1.366 -2.901 1.00 0.00 O ATOM 263 CB CYS A 22 -0.653 -0.545 -1.269 1.00 0.00 C ATOM 264 SG CYS A 22 -2.371 -0.871 -0.729 1.00 0.00 S ATOM 0 H CYS A 22 -0.725 0.266 -3.787 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.923 1.540 -1.122 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.388 -1.264 -2.044 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.017 -0.722 -0.428 1.00 0.00 H new ATOM 269 N THR A 23 1.651 1.333 -0.639 1.00 0.00 N ATOM 270 CA THR A 23 3.061 1.661 -0.512 1.00 0.00 C ATOM 271 C THR A 23 3.649 1.010 0.742 1.00 0.00 C ATOM 272 O THR A 23 2.911 0.516 1.594 1.00 0.00 O ATOM 273 CB THR A 23 3.195 3.185 -0.525 1.00 0.00 C ATOM 274 OG1 THR A 23 1.978 3.645 0.056 1.00 0.00 O ATOM 275 CG2 THR A 23 3.175 3.762 -1.941 1.00 0.00 C ATOM 0 H THR A 23 1.161 1.207 0.247 1.00 0.00 H new ATOM 0 HA THR A 23 3.637 1.263 -1.347 1.00 0.00 H new ATOM 0 HB THR A 23 4.122 3.473 -0.030 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.032 3.570 1.032 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.273 4.847 -1.893 1.00 0.00 H new ATOM 0 HG22 THR A 23 4.004 3.347 -2.515 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.233 3.504 -2.426 1.00 0.00 H new ATOM 283 N ARG A 24 4.972 1.029 0.815 1.00 0.00 N ATOM 284 CA ARG A 24 5.667 0.446 1.950 1.00 0.00 C ATOM 285 C ARG A 24 6.815 1.356 2.393 1.00 0.00 C ATOM 286 O ARG A 24 7.727 1.632 1.616 1.00 0.00 O ATOM 287 CB ARG A 24 6.224 -0.936 1.605 1.00 0.00 C ATOM 288 CG ARG A 24 7.239 -1.396 2.654 1.00 0.00 C ATOM 289 CD ARG A 24 7.365 -2.920 2.664 1.00 0.00 C ATOM 290 NE ARG A 24 8.784 -3.310 2.814 1.00 0.00 N ATOM 291 CZ ARG A 24 9.440 -3.321 3.983 1.00 0.00 C ATOM 292 NH1 ARG A 24 8.809 -2.964 5.109 1.00 0.00 N ATOM 293 NH2 ARG A 24 10.728 -3.689 4.025 1.00 0.00 N ATOM 0 H ARG A 24 5.581 1.439 0.107 1.00 0.00 H new ATOM 0 HA ARG A 24 4.947 0.342 2.762 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.408 -1.656 1.543 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.698 -0.906 0.624 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.211 -0.949 2.445 1.00 0.00 H new ATOM 0 HG3 ARG A 24 6.932 -1.046 3.640 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.777 -3.336 3.482 1.00 0.00 H new ATOM 0 HD3 ARG A 24 6.962 -3.332 1.739 1.00 0.00 H new ATOM 0 HE ARG A 24 9.295 -3.588 1.976 1.00 0.00 H new ATOM 0 HH11 ARG A 24 7.829 -2.684 5.077 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.309 -2.973 5.998 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.209 -3.961 3.168 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.227 -3.697 4.914 1.00 0.00 H new ATOM 307 N ASN A 25 6.732 1.796 3.640 1.00 0.00 N ATOM 308 CA ASN A 25 7.752 2.668 4.196 1.00 0.00 C ATOM 309 C ASN A 25 7.890 3.911 3.314 1.00 0.00 C ATOM 310 O ASN A 25 8.931 4.565 3.316 1.00 0.00 O ATOM 311 CB ASN A 25 9.111 1.967 4.240 1.00 0.00 C ATOM 312 CG ASN A 25 10.061 2.673 5.210 1.00 0.00 C ATOM 313 OD1 ASN A 25 9.684 3.101 6.288 1.00 0.00 O ATOM 314 ND2 ASN A 25 11.312 2.770 4.768 1.00 0.00 N ATOM 0 H ASN A 25 5.973 1.565 4.281 1.00 0.00 H new ATOM 0 HA ASN A 25 7.451 2.936 5.209 1.00 0.00 H new ATOM 0 HB2 ASN A 25 8.979 0.929 4.545 1.00 0.00 H new ATOM 0 HB3 ASN A 25 9.549 1.952 3.242 1.00 0.00 H new ATOM 0 HD21 ASN A 25 12.022 3.224 5.342 1.00 0.00 H new ATOM 0 HD22 ASN A 25 11.561 2.390 3.855 1.00 0.00 H new ATOM 321 N GLY A 26 6.824 4.199 2.582 1.00 0.00 N ATOM 322 CA GLY A 26 6.812 5.351 1.697 1.00 0.00 C ATOM 323 C GLY A 26 7.498 5.029 0.368 1.00 0.00 C ATOM 324 O GLY A 26 8.056 5.915 -0.278 1.00 0.00 O ATOM 0 H GLY A 26 5.962 3.654 2.584 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.784 5.662 1.513 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.318 6.189 2.178 1.00 0.00 H new ATOM 328 N LEU A 27 7.432 3.758 -0.002 1.00 0.00 N ATOM 329 CA LEU A 27 8.039 3.308 -1.243 1.00 0.00 C ATOM 330 C LEU A 27 7.208 2.164 -1.826 1.00 0.00 C ATOM 331 O LEU A 27 6.883 1.207 -1.124 1.00 0.00 O ATOM 332 CB LEU A 27 9.510 2.949 -1.021 1.00 0.00 C ATOM 333 CG LEU A 27 10.365 4.018 -0.337 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.704 3.438 0.122 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.549 5.236 -1.245 1.00 0.00 C ATOM 0 H LEU A 27 6.968 3.026 0.536 1.00 0.00 H new ATOM 0 HA LEU A 27 8.039 4.111 -1.980 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.555 2.039 -0.423 1.00 0.00 H new ATOM 0 HB3 LEU A 27 9.957 2.718 -1.988 1.00 0.00 H new ATOM 0 HG LEU A 27 9.839 4.358 0.555 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.292 4.218 0.605 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.526 2.628 0.829 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.249 3.054 -0.740 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.160 5.981 -0.735 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.043 4.931 -2.167 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.575 5.665 -1.480 1.00 0.00 H new ATOM 347 N PRO A 28 6.882 2.302 -3.129 1.00 0.00 N ATOM 348 CA PRO A 28 5.896 1.434 -3.750 1.00 0.00 C ATOM 349 C PRO A 28 6.476 0.041 -4.007 1.00 0.00 C ATOM 350 O PRO A 28 6.946 -0.247 -5.106 1.00 0.00 O ATOM 351 CB PRO A 28 5.489 2.152 -5.027 1.00 0.00 C ATOM 352 CG PRO A 28 6.599 3.149 -5.314 1.00 0.00 C ATOM 353 CD PRO A 28 7.261 3.431 -3.974 1.00 0.00 C ATOM 0 HA PRO A 28 5.029 1.259 -3.113 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.373 1.448 -5.851 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.532 2.658 -4.903 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.316 2.741 -6.026 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.199 4.063 -5.753 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.344 3.504 -4.075 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.915 4.375 -3.552 1.00 0.00 H new ATOM 361 N VAL A 29 6.423 -0.787 -2.973 1.00 0.00 N ATOM 362 CA VAL A 29 6.936 -2.142 -3.073 1.00 0.00 C ATOM 363 C VAL A 29 5.926 -3.112 -2.457 1.00 0.00 C ATOM 364 O VAL A 29 6.306 -4.153 -1.922 1.00 0.00 O ATOM 365 CB VAL A 29 8.319 -2.227 -2.423 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.301 -1.266 -3.096 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.236 -1.961 -0.919 1.00 0.00 C ATOM 0 H VAL A 29 6.033 -0.545 -2.062 1.00 0.00 H new ATOM 0 HA VAL A 29 7.064 -2.426 -4.118 1.00 0.00 H new ATOM 0 HB VAL A 29 8.693 -3.241 -2.563 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.276 -1.346 -2.615 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.395 -1.522 -4.151 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.933 -0.244 -3.002 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.232 -2.028 -0.482 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.831 -0.964 -0.748 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.586 -2.702 -0.454 1.00 0.00 H new TER 377 VAL A 29