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= 1.09 USER MOD Set 1.2: A 18 SER OG : rot 101:sc= 0.53 USER MOD Set 1.3: A 23 THR OG1 : rot 57:sc= 1.9 USER MOD Single : A 1 CYS N :NH3+ -160:sc= 0 (180deg=-0.148) USER MOD Single : A 4 THR OG1 : rot 34:sc= 0.24 USER MOD Single : A 9 THR OG1 : rot 180:sc= -0.588 USER MOD Single : A 11 ASN : amide:sc= -0.729 K(o=-0.73,f=-2.4!) USER MOD Single : A 12 THR OG1 : rot 78:sc= 0.0428 USER MOD Single : A 25 ASN : amide:sc= -0.0576 K(o=-0.058,f=-0.84) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.650 -2.715 -2.577 1.00 0.00 N ATOM 2 CA CYS A 1 3.594 -3.547 -2.024 1.00 0.00 C ATOM 3 C CYS A 1 2.957 -4.338 -3.168 1.00 0.00 C ATOM 4 O CYS A 1 2.995 -5.568 -3.174 1.00 0.00 O ATOM 5 CB CYS A 1 2.561 -2.716 -1.260 1.00 0.00 C ATOM 6 SG CYS A 1 3.155 -2.021 0.325 1.00 0.00 S ATOM 0 H3 CYS A 1 5.306 -2.437 -1.819 1.00 0.00 H new ATOM 0 HA CYS A 1 4.017 -4.240 -1.296 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.230 -1.897 -1.899 1.00 0.00 H new ATOM 0 HB3 CYS A 1 1.688 -3.339 -1.063 1.00 0.00 H new ATOM 11 N GLY A 2 2.387 -3.600 -4.109 1.00 0.00 N ATOM 12 CA GLY A 2 1.743 -4.218 -5.256 1.00 0.00 C ATOM 13 C GLY A 2 0.220 -4.189 -5.111 1.00 0.00 C ATOM 14 O GLY A 2 -0.504 -4.296 -6.100 1.00 0.00 O ATOM 0 H GLY A 2 2.358 -2.580 -4.101 1.00 0.00 H new ATOM 0 HA2 GLY A 2 2.035 -3.696 -6.167 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.083 -5.249 -5.357 1.00 0.00 H new ATOM 18 N GLU A 3 -0.222 -4.043 -3.871 1.00 0.00 N ATOM 19 CA GLU A 3 -1.645 -3.998 -3.584 1.00 0.00 C ATOM 20 C GLU A 3 -2.182 -2.578 -3.778 1.00 0.00 C ATOM 21 O GLU A 3 -1.453 -1.605 -3.594 1.00 0.00 O ATOM 22 CB GLU A 3 -1.936 -4.505 -2.170 1.00 0.00 C ATOM 23 CG GLU A 3 -3.357 -4.140 -1.737 1.00 0.00 C ATOM 24 CD GLU A 3 -3.843 -5.060 -0.616 1.00 0.00 C ATOM 25 OE1 GLU A 3 -3.015 -5.872 -0.149 1.00 0.00 O ATOM 26 OE2 GLU A 3 -5.031 -4.932 -0.251 1.00 0.00 O ATOM 0 H GLU A 3 0.381 -3.954 -3.053 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.157 -4.658 -4.284 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -1.808 -5.587 -2.134 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -1.218 -4.076 -1.471 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -3.383 -3.104 -1.399 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -4.031 -4.214 -2.590 1.00 0.00 H new ATOM 33 N THR A 4 -3.452 -2.505 -4.147 1.00 0.00 N ATOM 34 CA THR A 4 -4.094 -1.221 -4.368 1.00 0.00 C ATOM 35 C THR A 4 -5.118 -0.939 -3.266 1.00 0.00 C ATOM 36 O THR A 4 -5.960 -1.784 -2.966 1.00 0.00 O ATOM 37 CB THR A 4 -4.701 -1.231 -5.773 1.00 0.00 C ATOM 38 OG1 THR A 4 -5.579 -2.353 -5.763 1.00 0.00 O ATOM 39 CG2 THR A 4 -3.672 -1.572 -6.853 1.00 0.00 C ATOM 0 H THR A 4 -4.054 -3.315 -4.299 1.00 0.00 H new ATOM 0 HA THR A 4 -3.373 -0.405 -4.315 1.00 0.00 H new ATOM 0 HB THR A 4 -5.141 -0.257 -5.986 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.965 -2.458 -4.868 1.00 0.00 H new ATOM 0 HG21 THR A 4 -4.155 -1.566 -7.830 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.871 -0.833 -6.839 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.256 -2.561 -6.660 1.00 0.00 H new ATOM 47 N CYS A 5 -5.011 0.251 -2.693 1.00 0.00 N ATOM 48 CA CYS A 5 -5.917 0.654 -1.631 1.00 0.00 C ATOM 49 C CYS A 5 -7.033 1.499 -2.247 1.00 0.00 C ATOM 50 O CYS A 5 -7.317 2.599 -1.773 1.00 0.00 O ATOM 51 CB CYS A 5 -5.183 1.402 -0.516 1.00 0.00 C ATOM 52 SG CYS A 5 -4.725 3.126 -0.921 1.00 0.00 S ATOM 0 H CYS A 5 -4.311 0.949 -2.944 1.00 0.00 H new ATOM 0 HA CYS A 5 -6.349 -0.230 -1.162 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.812 1.408 0.374 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.278 0.850 -0.263 1.00 0.00 H new ATOM 57 N VAL A 6 -7.636 0.955 -3.294 1.00 0.00 N ATOM 58 CA VAL A 6 -8.715 1.645 -3.979 1.00 0.00 C ATOM 59 C VAL A 6 -9.851 1.916 -2.990 1.00 0.00 C ATOM 60 O VAL A 6 -10.638 2.842 -3.182 1.00 0.00 O ATOM 61 CB VAL A 6 -9.164 0.836 -5.197 1.00 0.00 C ATOM 62 CG1 VAL A 6 -10.568 1.249 -5.643 1.00 0.00 C ATOM 63 CG2 VAL A 6 -8.162 0.972 -6.345 1.00 0.00 C ATOM 0 H VAL A 6 -7.397 0.043 -3.685 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.373 2.610 -4.354 1.00 0.00 H new ATOM 0 HB VAL A 6 -9.200 -0.214 -4.907 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -10.863 0.658 -6.510 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -11.273 1.077 -4.830 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -10.570 2.307 -5.907 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -8.505 0.387 -7.199 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -8.079 2.020 -6.633 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -7.187 0.606 -6.022 1.00 0.00 H new ATOM 73 N GLY A 7 -9.900 1.092 -1.954 1.00 0.00 N ATOM 74 CA GLY A 7 -10.926 1.231 -0.935 1.00 0.00 C ATOM 75 C GLY A 7 -10.523 2.274 0.110 1.00 0.00 C ATOM 76 O GLY A 7 -11.380 2.935 0.694 1.00 0.00 O ATOM 0 H GLY A 7 -9.245 0.325 -1.798 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -11.868 1.522 -1.400 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -11.094 0.270 -0.449 1.00 0.00 H new ATOM 80 N GLY A 8 -9.201 2.345 0.342 1.00 0.00 N ATOM 81 CA GLY A 8 -8.679 3.324 1.279 1.00 0.00 C ATOM 82 C GLY A 8 -7.838 2.650 2.365 1.00 0.00 C ATOM 83 O GLY A 8 -7.528 3.263 3.385 1.00 0.00 O ATOM 0 H GLY A 8 -8.500 1.749 -0.098 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -8.072 4.055 0.746 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -9.504 3.869 1.738 1.00 0.00 H new ATOM 87 N THR A 9 -7.492 1.397 2.108 1.00 0.00 N ATOM 88 CA THR A 9 -6.692 0.633 3.050 1.00 0.00 C ATOM 89 C THR A 9 -5.826 -0.387 2.309 1.00 0.00 C ATOM 90 O THR A 9 -6.039 -0.646 1.126 1.00 0.00 O ATOM 91 CB THR A 9 -7.640 -0.001 4.070 1.00 0.00 C ATOM 92 OG1 THR A 9 -6.913 -1.118 4.572 1.00 0.00 O ATOM 93 CG2 THR A 9 -8.874 -0.624 3.413 1.00 0.00 C ATOM 0 H THR A 9 -7.751 0.892 1.261 1.00 0.00 H new ATOM 0 HA THR A 9 -5.994 1.275 3.588 1.00 0.00 H new ATOM 0 HB THR A 9 -7.954 0.753 4.792 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.454 -1.586 5.242 1.00 0.00 H new ATOM 0 HG21 THR A 9 -9.514 -1.060 4.180 1.00 0.00 H new ATOM 0 HG22 THR A 9 -9.427 0.145 2.874 1.00 0.00 H new ATOM 0 HG23 THR A 9 -8.562 -1.402 2.716 1.00 0.00 H new ATOM 101 N CYS A 10 -4.866 -0.940 3.037 1.00 0.00 N ATOM 102 CA CYS A 10 -3.966 -1.926 2.464 1.00 0.00 C ATOM 103 C CYS A 10 -4.044 -3.197 3.312 1.00 0.00 C ATOM 104 O CYS A 10 -4.149 -3.126 4.535 1.00 0.00 O ATOM 105 CB CYS A 10 -2.535 -1.395 2.362 1.00 0.00 C ATOM 106 SG CYS A 10 -2.326 0.039 1.244 1.00 0.00 S ATOM 0 H CYS A 10 -4.692 -0.724 4.019 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.273 -2.152 1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.195 -1.113 3.359 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.887 -2.202 2.020 1.00 0.00 H new ATOM 111 N ASN A 11 -3.988 -4.331 2.628 1.00 0.00 N ATOM 112 CA ASN A 11 -4.051 -5.616 3.303 1.00 0.00 C ATOM 113 C ASN A 11 -2.635 -6.066 3.666 1.00 0.00 C ATOM 114 O ASN A 11 -2.399 -6.559 4.768 1.00 0.00 O ATOM 115 CB ASN A 11 -4.670 -6.684 2.399 1.00 0.00 C ATOM 116 CG ASN A 11 -4.876 -7.995 3.160 1.00 0.00 C ATOM 117 OD1 ASN A 11 -3.970 -8.536 3.773 1.00 0.00 O ATOM 118 ND2 ASN A 11 -6.115 -8.473 3.088 1.00 0.00 N ATOM 0 H ASN A 11 -3.900 -4.386 1.613 1.00 0.00 H new ATOM 0 HA ASN A 11 -4.667 -5.498 4.195 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -5.626 -6.329 2.013 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -4.023 -6.857 1.539 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -6.354 -9.343 3.563 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -6.826 -7.970 2.557 1.00 0.00 H new ATOM 125 N THR A 12 -1.728 -5.882 2.718 1.00 0.00 N ATOM 126 CA THR A 12 -0.341 -6.263 2.923 1.00 0.00 C ATOM 127 C THR A 12 0.238 -5.532 4.136 1.00 0.00 C ATOM 128 O THR A 12 -0.077 -4.367 4.372 1.00 0.00 O ATOM 129 CB THR A 12 0.422 -5.988 1.626 1.00 0.00 C ATOM 130 OG1 THR A 12 -0.071 -6.970 0.719 1.00 0.00 O ATOM 131 CG2 THR A 12 1.914 -6.306 1.746 1.00 0.00 C ATOM 0 H THR A 12 -1.927 -5.474 1.805 1.00 0.00 H new ATOM 0 HA THR A 12 -0.252 -7.325 3.150 1.00 0.00 H new ATOM 0 HB THR A 12 0.296 -4.943 1.345 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.950 -6.695 0.385 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.409 -6.093 0.798 1.00 0.00 H new ATOM 0 HG22 THR A 12 2.355 -5.692 2.531 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.043 -7.360 1.994 1.00 0.00 H new ATOM 139 N PRO A 13 1.092 -6.260 4.886 1.00 0.00 N ATOM 140 CA PRO A 13 1.523 -5.796 6.194 1.00 0.00 C ATOM 141 C PRO A 13 2.546 -4.665 6.065 1.00 0.00 C ATOM 142 O PRO A 13 3.508 -4.777 5.306 1.00 0.00 O ATOM 143 CB PRO A 13 2.084 -7.028 6.884 1.00 0.00 C ATOM 144 CG PRO A 13 2.386 -8.023 5.775 1.00 0.00 C ATOM 145 CD PRO A 13 1.476 -7.643 4.618 1.00 0.00 C ATOM 0 HA PRO A 13 0.708 -5.366 6.777 1.00 0.00 H new ATOM 0 HB2 PRO A 13 2.985 -6.785 7.447 1.00 0.00 H new ATOM 0 HB3 PRO A 13 1.366 -7.440 7.594 1.00 0.00 H new ATOM 0 HG2 PRO A 13 3.434 -7.974 5.480 1.00 0.00 H new ATOM 0 HG3 PRO A 13 2.195 -9.045 6.104 1.00 0.00 H new ATOM 0 HD2 PRO A 13 1.993 -7.732 3.662 1.00 0.00 H new ATOM 0 HD3 PRO A 13 0.603 -8.294 4.571 1.00 0.00 H new ATOM 153 N GLY A 14 2.304 -3.602 6.817 1.00 0.00 N ATOM 154 CA GLY A 14 3.192 -2.452 6.797 1.00 0.00 C ATOM 155 C GLY A 14 3.016 -1.646 5.508 1.00 0.00 C ATOM 156 O GLY A 14 3.840 -0.791 5.189 1.00 0.00 O ATOM 0 H GLY A 14 1.505 -3.513 7.445 1.00 0.00 H new ATOM 0 HA2 GLY A 14 2.989 -1.816 7.659 1.00 0.00 H new ATOM 0 HA3 GLY A 14 4.226 -2.785 6.884 1.00 0.00 H new ATOM 160 N CYS A 15 1.935 -1.947 4.803 1.00 0.00 N ATOM 161 CA CYS A 15 1.640 -1.261 3.557 1.00 0.00 C ATOM 162 C CYS A 15 0.640 -0.141 3.850 1.00 0.00 C ATOM 163 O CYS A 15 -0.420 -0.385 4.426 1.00 0.00 O ATOM 164 CB CYS A 15 1.119 -2.226 2.489 1.00 0.00 C ATOM 165 SG CYS A 15 2.384 -3.345 1.784 1.00 0.00 S ATOM 0 H CYS A 15 1.253 -2.657 5.071 1.00 0.00 H new ATOM 0 HA CYS A 15 2.556 -0.832 3.150 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.321 -2.829 2.922 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.676 -1.646 1.680 1.00 0.00 H new ATOM 170 N THR A 16 1.011 1.063 3.440 1.00 0.00 N ATOM 171 CA THR A 16 0.160 2.221 3.652 1.00 0.00 C ATOM 172 C THR A 16 -0.727 2.462 2.428 1.00 0.00 C ATOM 173 O THR A 16 -0.389 2.047 1.321 1.00 0.00 O ATOM 174 CB THR A 16 1.058 3.411 3.995 1.00 0.00 C ATOM 175 OG1 THR A 16 1.907 3.545 2.859 1.00 0.00 O ATOM 176 CG2 THR A 16 2.020 3.107 5.145 1.00 0.00 C ATOM 0 H THR A 16 1.890 1.261 2.962 1.00 0.00 H new ATOM 0 HA THR A 16 -0.525 2.062 4.485 1.00 0.00 H new ATOM 0 HB THR A 16 0.438 4.268 4.257 1.00 0.00 H new ATOM 0 HG1 THR A 16 2.521 4.296 2.997 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.634 3.985 5.348 1.00 0.00 H new ATOM 0 HG22 THR A 16 1.450 2.849 6.038 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.663 2.270 4.870 1.00 0.00 H new ATOM 184 N CYS A 17 -1.844 3.132 2.670 1.00 0.00 N ATOM 185 CA CYS A 17 -2.782 3.433 1.602 1.00 0.00 C ATOM 186 C CYS A 17 -2.288 4.680 0.866 1.00 0.00 C ATOM 187 O CYS A 17 -2.621 5.802 1.246 1.00 0.00 O ATOM 188 CB CYS A 17 -4.206 3.609 2.132 1.00 0.00 C ATOM 189 SG CYS A 17 -5.451 4.038 0.861 1.00 0.00 S ATOM 0 H CYS A 17 -2.121 3.475 3.590 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.825 2.595 0.906 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -4.512 2.686 2.623 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.201 4.389 2.894 1.00 0.00 H new ATOM 194 N SER A 18 -1.501 4.443 -0.173 1.00 0.00 N ATOM 195 CA SER A 18 -1.062 5.522 -1.041 1.00 0.00 C ATOM 196 C SER A 18 -1.933 5.570 -2.298 1.00 0.00 C ATOM 197 O SER A 18 -1.449 5.324 -3.402 1.00 0.00 O ATOM 198 CB SER A 18 0.411 5.358 -1.422 1.00 0.00 C ATOM 199 OG SER A 18 1.283 5.870 -0.417 1.00 0.00 O ATOM 0 H SER A 18 -1.156 3.519 -0.433 1.00 0.00 H new ATOM 0 HA SER A 18 -1.167 6.461 -0.498 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.628 4.302 -1.586 1.00 0.00 H new ATOM 0 HB3 SER A 18 0.601 5.873 -2.364 1.00 0.00 H new ATOM 0 HG SER A 18 1.636 5.129 0.119 1.00 0.00 H new ATOM 205 N TRP A 19 -3.201 5.890 -2.088 1.00 0.00 N ATOM 206 CA TRP A 19 -4.172 5.848 -3.169 1.00 0.00 C ATOM 207 C TRP A 19 -3.468 6.289 -4.453 1.00 0.00 C ATOM 208 O TRP A 19 -2.568 7.127 -4.416 1.00 0.00 O ATOM 209 CB TRP A 19 -5.399 6.699 -2.836 1.00 0.00 C ATOM 210 CG TRP A 19 -6.728 6.063 -3.250 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.508 5.242 -2.534 1.00 0.00 C ATOM 212 CD2 TRP A 19 -7.405 6.231 -4.513 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.634 4.870 -3.240 1.00 0.00 N ATOM 214 CE2 TRP A 19 -8.569 5.491 -4.482 1.00 0.00 C ATOM 215 CE3 TRP A 19 -7.046 6.984 -5.645 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -9.468 5.430 -5.554 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -7.955 6.914 -6.707 1.00 0.00 C ATOM 218 CH2 TRP A 19 -9.131 6.173 -6.692 1.00 0.00 C ATOM 0 H TRP A 19 -3.579 6.179 -1.186 1.00 0.00 H new ATOM 0 HA TRP A 19 -4.550 4.836 -3.310 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -5.417 6.888 -1.763 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -5.302 7.667 -3.328 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -7.284 4.913 -1.530 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -9.377 4.253 -2.911 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -6.140 7.570 -5.691 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -10.372 4.842 -5.506 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -7.727 7.475 -7.601 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -9.782 6.170 -7.554 1.00 0.00 H new ATOM 229 N PRO A 20 -3.917 5.691 -5.589 1.00 0.00 N ATOM 230 CA PRO A 20 -4.853 4.581 -5.531 1.00 0.00 C ATOM 231 C PRO A 20 -4.153 3.295 -5.088 1.00 0.00 C ATOM 232 O PRO A 20 -4.809 2.314 -4.742 1.00 0.00 O ATOM 233 CB PRO A 20 -5.439 4.487 -6.930 1.00 0.00 C ATOM 234 CG PRO A 20 -4.477 5.238 -7.836 1.00 0.00 C ATOM 235 CD PRO A 20 -3.546 6.052 -6.954 1.00 0.00 C ATOM 0 HA PRO A 20 -5.641 4.734 -4.793 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.539 3.448 -7.243 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.435 4.928 -6.967 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -3.908 4.540 -8.450 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.024 5.890 -8.517 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -2.501 5.815 -7.156 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.670 7.121 -7.128 1.00 0.00 H new ATOM 243 N VAL A 21 -2.829 3.341 -5.113 1.00 0.00 N ATOM 244 CA VAL A 21 -2.034 2.151 -4.864 1.00 0.00 C ATOM 245 C VAL A 21 -1.550 2.161 -3.412 1.00 0.00 C ATOM 246 O VAL A 21 -1.819 3.105 -2.671 1.00 0.00 O ATOM 247 CB VAL A 21 -0.888 2.066 -5.874 1.00 0.00 C ATOM 248 CG1 VAL A 21 -0.394 0.626 -6.022 1.00 0.00 C ATOM 249 CG2 VAL A 21 -1.307 2.644 -7.228 1.00 0.00 C ATOM 0 H VAL A 21 -2.287 4.184 -5.302 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.638 1.254 -5.000 1.00 0.00 H new ATOM 0 HB VAL A 21 -0.061 2.666 -5.495 1.00 0.00 H new ATOM 0 HG11 VAL A 21 0.421 0.593 -6.746 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.038 0.263 -5.058 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.212 -0.006 -6.368 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.475 2.572 -7.928 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -2.157 2.083 -7.616 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.588 3.690 -7.106 1.00 0.00 H new ATOM 259 N CYS A 22 -0.846 1.099 -3.049 1.00 0.00 N ATOM 260 CA CYS A 22 -0.323 0.973 -1.699 1.00 0.00 C ATOM 261 C CYS A 22 1.167 1.320 -1.727 1.00 0.00 C ATOM 262 O CYS A 22 1.760 1.443 -2.798 1.00 0.00 O ATOM 263 CB CYS A 22 -0.573 -0.422 -1.123 1.00 0.00 C ATOM 264 SG CYS A 22 -2.318 -0.774 -0.697 1.00 0.00 S ATOM 0 H CYS A 22 -0.625 0.318 -3.666 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.844 1.666 -1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.233 -1.164 -1.845 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.037 -0.545 -0.228 1.00 0.00 H new ATOM 269 N THR A 23 1.730 1.469 -0.537 1.00 0.00 N ATOM 270 CA THR A 23 3.139 1.799 -0.412 1.00 0.00 C ATOM 271 C THR A 23 3.745 1.098 0.806 1.00 0.00 C ATOM 272 O THR A 23 3.022 0.678 1.708 1.00 0.00 O ATOM 273 CB THR A 23 3.265 3.323 -0.361 1.00 0.00 C ATOM 274 OG1 THR A 23 2.099 3.744 0.342 1.00 0.00 O ATOM 275 CG2 THR A 23 3.122 3.969 -1.740 1.00 0.00 C ATOM 0 H THR A 23 1.236 1.367 0.349 1.00 0.00 H new ATOM 0 HA THR A 23 3.707 1.440 -1.270 1.00 0.00 H new ATOM 0 HB THR A 23 4.230 3.593 0.068 1.00 0.00 H new ATOM 0 HG1 THR A 23 2.072 3.311 1.221 1.00 0.00 H new ATOM 0 HG21 THR A 23 3.219 5.051 -1.647 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.901 3.590 -2.402 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.144 3.727 -2.155 1.00 0.00 H new ATOM 283 N ARG A 24 5.066 0.994 0.792 1.00 0.00 N ATOM 284 CA ARG A 24 5.777 0.351 1.884 1.00 0.00 C ATOM 285 C ARG A 24 6.954 1.219 2.335 1.00 0.00 C ATOM 286 O ARG A 24 7.868 1.483 1.556 1.00 0.00 O ATOM 287 CB ARG A 24 6.297 -1.026 1.468 1.00 0.00 C ATOM 288 CG ARG A 24 7.375 -1.520 2.435 1.00 0.00 C ATOM 289 CD ARG A 24 7.165 -2.995 2.783 1.00 0.00 C ATOM 290 NE ARG A 24 8.219 -3.450 3.717 1.00 0.00 N ATOM 291 CZ ARG A 24 8.247 -3.148 5.023 1.00 0.00 C ATOM 292 NH1 ARG A 24 7.279 -2.390 5.556 1.00 0.00 N ATOM 293 NH2 ARG A 24 9.242 -3.605 5.795 1.00 0.00 N ATOM 0 H ARG A 24 5.662 1.344 0.042 1.00 0.00 H new ATOM 0 HA ARG A 24 5.075 0.227 2.709 1.00 0.00 H new ATOM 0 HB2 ARG A 24 5.472 -1.738 1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.705 -0.975 0.458 1.00 0.00 H new ATOM 0 HG2 ARG A 24 8.360 -1.385 1.987 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.354 -0.921 3.346 1.00 0.00 H new ATOM 0 HD2 ARG A 24 6.183 -3.134 3.234 1.00 0.00 H new ATOM 0 HD3 ARG A 24 7.187 -3.598 1.875 1.00 0.00 H new ATOM 0 HE ARG A 24 8.971 -4.029 3.344 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.521 -2.043 4.968 1.00 0.00 H new ATOM 0 HH12 ARG A 24 7.300 -2.160 6.550 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.978 -4.183 5.389 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.263 -3.375 6.789 1.00 0.00 H new ATOM 307 N ASN A 25 6.893 1.637 3.590 1.00 0.00 N ATOM 308 CA ASN A 25 7.942 2.470 4.154 1.00 0.00 C ATOM 309 C ASN A 25 8.088 3.739 3.311 1.00 0.00 C ATOM 310 O ASN A 25 9.150 4.359 3.297 1.00 0.00 O ATOM 311 CB ASN A 25 9.287 1.740 4.146 1.00 0.00 C ATOM 312 CG ASN A 25 9.360 0.714 5.279 1.00 0.00 C ATOM 313 OD1 ASN A 25 8.872 0.926 6.376 1.00 0.00 O ATOM 314 ND2 ASN A 25 9.996 -0.408 4.952 1.00 0.00 N ATOM 0 H ASN A 25 6.133 1.415 4.233 1.00 0.00 H new ATOM 0 HA ASN A 25 7.667 2.710 5.181 1.00 0.00 H new ATOM 0 HB2 ASN A 25 9.428 1.240 3.188 1.00 0.00 H new ATOM 0 HB3 ASN A 25 10.097 2.462 4.251 1.00 0.00 H new ATOM 0 HD21 ASN A 25 10.098 -1.155 5.639 1.00 0.00 H new ATOM 0 HD22 ASN A 25 10.381 -0.521 4.014 1.00 0.00 H new ATOM 321 N GLY A 26 7.006 4.086 2.631 1.00 0.00 N ATOM 322 CA GLY A 26 7.000 5.270 1.788 1.00 0.00 C ATOM 323 C GLY A 26 7.613 4.971 0.418 1.00 0.00 C ATOM 324 O GLY A 26 8.088 5.878 -0.264 1.00 0.00 O ATOM 0 H GLY A 26 6.127 3.569 2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.978 5.627 1.663 1.00 0.00 H new ATOM 0 HA3 GLY A 26 7.559 6.070 2.274 1.00 0.00 H new ATOM 328 N LEU A 27 7.582 3.697 0.057 1.00 0.00 N ATOM 329 CA LEU A 27 8.128 3.267 -1.219 1.00 0.00 C ATOM 330 C LEU A 27 7.256 2.149 -1.792 1.00 0.00 C ATOM 331 O LEU A 27 6.950 1.178 -1.099 1.00 0.00 O ATOM 332 CB LEU A 27 9.601 2.882 -1.068 1.00 0.00 C ATOM 333 CG LEU A 27 10.483 3.882 -0.318 1.00 0.00 C ATOM 334 CD1 LEU A 27 11.711 3.191 0.278 1.00 0.00 C ATOM 335 CD2 LEU A 27 10.867 5.059 -1.218 1.00 0.00 C ATOM 0 H LEU A 27 7.187 2.948 0.626 1.00 0.00 H new ATOM 0 HA LEU A 27 8.108 4.086 -1.938 1.00 0.00 H new ATOM 0 HB2 LEU A 27 9.654 1.923 -0.552 1.00 0.00 H new ATOM 0 HB3 LEU A 27 10.021 2.733 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 27 9.907 4.288 0.514 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.321 3.924 0.806 1.00 0.00 H new ATOM 0 HD12 LEU A 27 11.390 2.417 0.975 1.00 0.00 H new ATOM 0 HD13 LEU A 27 12.298 2.739 -0.521 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.494 5.754 -0.660 1.00 0.00 H new ATOM 0 HD22 LEU A 27 11.416 4.690 -2.084 1.00 0.00 H new ATOM 0 HD23 LEU A 27 9.965 5.571 -1.552 1.00 0.00 H new ATOM 347 N PRO A 28 6.872 2.325 -3.074 1.00 0.00 N ATOM 348 CA PRO A 28 5.846 1.486 -3.670 1.00 0.00 C ATOM 349 C PRO A 28 6.394 0.092 -3.989 1.00 0.00 C ATOM 350 O PRO A 28 6.770 -0.186 -5.126 1.00 0.00 O ATOM 351 CB PRO A 28 5.390 2.241 -4.907 1.00 0.00 C ATOM 352 CG PRO A 28 6.499 3.232 -5.221 1.00 0.00 C ATOM 353 CD PRO A 28 7.227 3.470 -3.907 1.00 0.00 C ATOM 0 HA PRO A 28 5.007 1.306 -2.997 1.00 0.00 H new ATOM 0 HB2 PRO A 28 5.226 1.560 -5.742 1.00 0.00 H new ATOM 0 HB3 PRO A 28 4.446 2.755 -4.725 1.00 0.00 H new ATOM 0 HG2 PRO A 28 7.176 2.834 -5.977 1.00 0.00 H new ATOM 0 HG3 PRO A 28 6.091 4.162 -5.616 1.00 0.00 H new ATOM 0 HD2 PRO A 28 8.305 3.532 -4.057 1.00 0.00 H new ATOM 0 HD3 PRO A 28 6.915 4.407 -3.446 1.00 0.00 H new ATOM 361 N VAL A 29 6.422 -0.746 -2.963 1.00 0.00 N ATOM 362 CA VAL A 29 6.917 -2.103 -3.119 1.00 0.00 C ATOM 363 C VAL A 29 5.921 -3.080 -2.492 1.00 0.00 C ATOM 364 O VAL A 29 6.314 -4.116 -1.959 1.00 0.00 O ATOM 365 CB VAL A 29 8.323 -2.219 -2.525 1.00 0.00 C ATOM 366 CG1 VAL A 29 9.277 -1.215 -3.175 1.00 0.00 C ATOM 367 CG2 VAL A 29 8.292 -2.041 -1.006 1.00 0.00 C ATOM 0 H VAL A 29 6.110 -0.511 -2.021 1.00 0.00 H new ATOM 0 HA VAL A 29 7.003 -2.359 -4.175 1.00 0.00 H new ATOM 0 HB VAL A 29 8.695 -3.221 -2.738 1.00 0.00 H new ATOM 0 HG11 VAL A 29 10.269 -1.318 -2.735 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.333 -1.408 -4.246 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.909 -0.203 -3.007 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.303 -2.128 -0.609 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.890 -1.057 -0.763 1.00 0.00 H new ATOM 0 HG23 VAL A 29 7.661 -2.811 -0.562 1.00 0.00 H new