USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 180 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 Single : A 1 CYS N :NH3+ 148:sc= 0.844 (180deg=0.207) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot -160:sc= -0.852 USER MOD Single : A 11 ASN :FLIP amide:sc= 0 F(o=-1.7!,f=0) USER MOD Single : A 12 THR OG1 : rot 88:sc= 1.3 USER MOD Single : A 16 THR OG1 : rot 29:sc= 0.417 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 161:sc= 1.1 (180deg=0.788) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.151 X(o=-0.15,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 4.853 1.294 -3.137 1.00 0.00 N ATOM 2 CA CYS A 1 4.423 -0.072 -3.401 1.00 0.00 C ATOM 3 C CYS A 1 3.573 -0.121 -4.667 1.00 0.00 C ATOM 4 O CYS A 1 3.730 -1.009 -5.501 1.00 0.00 O ATOM 5 CB CYS A 1 3.643 -0.600 -2.201 1.00 0.00 C ATOM 6 SG CYS A 1 4.373 -0.110 -0.602 1.00 0.00 S ATOM 0 H3 CYS A 1 4.931 1.441 -2.110 1.00 0.00 H new ATOM 0 HA CYS A 1 5.297 -0.705 -3.557 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.617 -0.235 -2.253 1.00 0.00 H new ATOM 0 HB3 CYS A 1 3.597 -1.688 -2.255 1.00 0.00 H new ATOM 11 N GLY A 2 2.681 0.856 -4.809 1.00 0.00 N ATOM 12 CA GLY A 2 1.833 0.932 -5.986 1.00 0.00 C ATOM 13 C GLY A 2 0.664 -0.042 -5.974 1.00 0.00 C ATOM 14 O GLY A 2 -0.363 0.221 -6.609 1.00 0.00 O ATOM 0 H GLY A 2 2.530 1.599 -4.127 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.445 1.947 -6.076 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.440 0.743 -6.871 1.00 0.00 H new ATOM 18 N GLU A 3 0.826 -1.167 -5.285 1.00 0.00 N ATOM 19 CA GLU A 3 -0.207 -2.199 -5.216 1.00 0.00 C ATOM 20 C GLU A 3 -1.473 -1.732 -4.510 1.00 0.00 C ATOM 21 O GLU A 3 -1.608 -0.573 -4.097 1.00 0.00 O ATOM 22 CB GLU A 3 0.314 -3.438 -4.493 1.00 0.00 C ATOM 23 CG GLU A 3 0.936 -3.128 -3.144 1.00 0.00 C ATOM 24 CD GLU A 3 1.151 -4.363 -2.297 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.158 -5.031 -1.951 1.00 0.00 O ATOM 26 OE2 GLU A 3 2.311 -4.658 -1.966 1.00 0.00 O ATOM 0 H GLU A 3 1.672 -1.390 -4.761 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.459 -2.432 -6.250 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -0.507 -4.141 -4.354 1.00 0.00 H new ATOM 0 HB3 GLU A 3 1.054 -3.933 -5.122 1.00 0.00 H new ATOM 0 HG2 GLU A 3 1.892 -2.627 -3.297 1.00 0.00 H new ATOM 0 HG3 GLU A 3 0.294 -2.431 -2.605 1.00 0.00 H new ATOM 33 N THR A 4 -2.385 -2.673 -4.366 1.00 0.00 N ATOM 34 CA THR A 4 -3.656 -2.441 -3.710 1.00 0.00 C ATOM 35 C THR A 4 -3.906 -3.502 -2.653 1.00 0.00 C ATOM 36 O THR A 4 -3.459 -4.641 -2.789 1.00 0.00 O ATOM 37 CB THR A 4 -4.825 -2.467 -4.707 1.00 0.00 C ATOM 38 OG1 THR A 4 -4.733 -3.637 -5.532 1.00 0.00 O ATOM 39 CG2 THR A 4 -4.836 -1.225 -5.584 1.00 0.00 C ATOM 0 H THR A 4 -2.264 -3.628 -4.704 1.00 0.00 H new ATOM 0 HA THR A 4 -3.602 -1.453 -3.253 1.00 0.00 H new ATOM 0 HB THR A 4 -5.753 -2.488 -4.136 1.00 0.00 H new ATOM 0 HG1 THR A 4 -5.481 -3.651 -6.165 1.00 0.00 H new ATOM 0 HG21 THR A 4 -5.676 -1.276 -6.277 1.00 0.00 H new ATOM 0 HG22 THR A 4 -4.936 -0.338 -4.958 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.904 -1.169 -6.147 1.00 0.00 H new ATOM 47 N CYS A 5 -4.628 -3.131 -1.621 1.00 0.00 N ATOM 48 CA CYS A 5 -4.950 -4.054 -0.548 1.00 0.00 C ATOM 49 C CYS A 5 -6.304 -4.702 -0.757 1.00 0.00 C ATOM 50 O CYS A 5 -7.273 -4.044 -1.129 1.00 0.00 O ATOM 51 CB CYS A 5 -4.899 -3.346 0.800 1.00 0.00 C ATOM 52 SG CYS A 5 -5.254 -1.562 0.722 1.00 0.00 S ATOM 0 H CYS A 5 -5.007 -2.192 -1.498 1.00 0.00 H new ATOM 0 HA CYS A 5 -4.200 -4.845 -0.557 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.615 -3.818 1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.910 -3.489 1.236 1.00 0.00 H new ATOM 57 N VAL A 6 -6.363 -5.997 -0.498 1.00 0.00 N ATOM 58 CA VAL A 6 -7.595 -6.754 -0.636 1.00 0.00 C ATOM 59 C VAL A 6 -8.451 -6.560 0.605 1.00 0.00 C ATOM 60 O VAL A 6 -8.680 -7.482 1.388 1.00 0.00 O ATOM 61 CB VAL A 6 -7.326 -8.258 -0.868 1.00 0.00 C ATOM 62 CG1 VAL A 6 -8.595 -8.977 -1.306 1.00 0.00 C ATOM 63 CG2 VAL A 6 -6.216 -8.456 -1.889 1.00 0.00 C ATOM 0 H VAL A 6 -5.564 -6.550 -0.188 1.00 0.00 H new ATOM 0 HA VAL A 6 -8.124 -6.380 -1.513 1.00 0.00 H new ATOM 0 HB VAL A 6 -7.001 -8.692 0.078 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -8.379 -10.034 -1.463 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -9.357 -8.873 -0.534 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -8.959 -8.539 -2.236 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -6.043 -9.522 -2.037 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -6.507 -8.001 -2.836 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -5.301 -7.987 -1.527 1.00 0.00 H new ATOM 73 N GLY A 7 -8.883 -5.330 0.788 1.00 0.00 N ATOM 74 CA GLY A 7 -9.679 -4.979 1.939 1.00 0.00 C ATOM 75 C GLY A 7 -8.808 -4.699 3.140 1.00 0.00 C ATOM 76 O GLY A 7 -9.227 -4.875 4.283 1.00 0.00 O ATOM 0 H GLY A 7 -8.694 -4.556 0.151 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.284 -4.101 1.712 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.369 -5.791 2.168 1.00 0.00 H new ATOM 80 N GLY A 8 -7.585 -4.254 2.875 1.00 0.00 N ATOM 81 CA GLY A 8 -6.665 -3.941 3.952 1.00 0.00 C ATOM 82 C GLY A 8 -5.405 -4.782 3.922 1.00 0.00 C ATOM 83 O GLY A 8 -4.428 -4.472 4.600 1.00 0.00 O ATOM 0 H GLY A 8 -7.215 -4.105 1.936 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -6.393 -2.887 3.894 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -7.170 -4.088 4.907 1.00 0.00 H new ATOM 87 N THR A 9 -5.429 -5.853 3.148 1.00 0.00 N ATOM 88 CA THR A 9 -4.285 -6.747 3.052 1.00 0.00 C ATOM 89 C THR A 9 -3.317 -6.343 1.943 1.00 0.00 C ATOM 90 O THR A 9 -3.673 -6.339 0.767 1.00 0.00 O ATOM 91 CB THR A 9 -4.751 -8.186 2.803 1.00 0.00 C ATOM 92 OG1 THR A 9 -5.925 -8.175 1.980 1.00 0.00 O ATOM 93 CG2 THR A 9 -5.040 -8.906 4.112 1.00 0.00 C ATOM 0 H THR A 9 -6.228 -6.126 2.576 1.00 0.00 H new ATOM 0 HA THR A 9 -3.758 -6.678 4.003 1.00 0.00 H new ATOM 0 HB THR A 9 -3.951 -8.723 2.294 1.00 0.00 H new ATOM 0 HG1 THR A 9 -6.401 -9.026 2.077 1.00 0.00 H new ATOM 0 HG21 THR A 9 -5.368 -9.924 3.902 1.00 0.00 H new ATOM 0 HG22 THR A 9 -4.135 -8.934 4.719 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.824 -8.376 4.653 1.00 0.00 H new ATOM 101 N CYS A 10 -2.091 -6.027 2.331 1.00 0.00 N ATOM 102 CA CYS A 10 -1.052 -5.643 1.384 1.00 0.00 C ATOM 103 C CYS A 10 -0.086 -6.798 1.157 1.00 0.00 C ATOM 104 O CYS A 10 0.163 -7.591 2.067 1.00 0.00 O ATOM 105 CB CYS A 10 -0.306 -4.413 1.891 1.00 0.00 C ATOM 106 SG CYS A 10 -1.342 -2.920 1.931 1.00 0.00 S ATOM 0 H CYS A 10 -1.788 -6.029 3.305 1.00 0.00 H new ATOM 0 HA CYS A 10 -1.521 -5.397 0.432 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.073 -4.612 2.893 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.559 -4.231 1.253 1.00 0.00 H new ATOM 111 N ASN A 11 0.441 -6.902 -0.056 1.00 0.00 N ATOM 112 CA ASN A 11 1.372 -7.972 -0.396 1.00 0.00 C ATOM 113 C ASN A 11 2.778 -7.653 0.095 1.00 0.00 C ATOM 114 O ASN A 11 3.412 -8.473 0.760 1.00 0.00 O ATOM 115 CB ASN A 11 1.396 -8.221 -1.911 1.00 0.00 C ATOM 116 CG ASN A 11 0.115 -8.846 -2.444 1.00 0.00 C ATOM 117 OD1 ASN A 11 -0.890 -8.985 -1.591 1.00 0.00 O flip ATOM 118 ND2 ASN A 11 0.028 -9.198 -3.619 1.00 0.00 N flip ATOM 0 H ASN A 11 0.240 -6.259 -0.822 1.00 0.00 H new ATOM 0 HA ASN A 11 1.024 -8.876 0.103 1.00 0.00 H new ATOM 0 HB2 ASN A 11 1.570 -7.275 -2.424 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.236 -8.873 -2.151 1.00 0.00 H new ATOM 0 HD21 ASN A 11 0.822 -9.076 -4.248 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.838 -9.612 -3.965 1.00 0.00 H new ATOM 125 N THR A 12 3.266 -6.468 -0.243 1.00 0.00 N ATOM 126 CA THR A 12 4.602 -6.056 0.154 1.00 0.00 C ATOM 127 C THR A 12 4.645 -5.646 1.627 1.00 0.00 C ATOM 128 O THR A 12 3.957 -4.708 2.060 1.00 0.00 O ATOM 129 CB THR A 12 5.108 -4.892 -0.719 1.00 0.00 C ATOM 130 OG1 THR A 12 4.850 -5.171 -2.098 1.00 0.00 O ATOM 131 CG2 THR A 12 6.601 -4.668 -0.520 1.00 0.00 C ATOM 0 H THR A 12 2.756 -5.776 -0.791 1.00 0.00 H new ATOM 0 HA THR A 12 5.256 -6.916 0.011 1.00 0.00 H new ATOM 0 HB THR A 12 4.578 -3.988 -0.419 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.952 -4.857 -2.333 1.00 0.00 H new ATOM 0 HG21 THR A 12 6.932 -3.841 -1.148 1.00 0.00 H new ATOM 0 HG22 THR A 12 6.797 -4.431 0.526 1.00 0.00 H new ATOM 0 HG23 THR A 12 7.144 -5.572 -0.795 1.00 0.00 H new ATOM 139 N PRO A 13 5.470 -6.340 2.422 1.00 0.00 N ATOM 140 CA PRO A 13 5.617 -6.049 3.841 1.00 0.00 C ATOM 141 C PRO A 13 6.089 -4.622 4.064 1.00 0.00 C ATOM 142 O PRO A 13 7.024 -4.149 3.412 1.00 0.00 O ATOM 143 CB PRO A 13 6.666 -7.056 4.329 1.00 0.00 C ATOM 144 CG PRO A 13 7.344 -7.551 3.094 1.00 0.00 C ATOM 145 CD PRO A 13 6.330 -7.453 1.991 1.00 0.00 C ATOM 0 HA PRO A 13 4.673 -6.136 4.379 1.00 0.00 H new ATOM 0 HB2 PRO A 13 7.378 -6.585 5.006 1.00 0.00 H new ATOM 0 HB3 PRO A 13 6.200 -7.875 4.877 1.00 0.00 H new ATOM 0 HG2 PRO A 13 8.225 -6.951 2.867 1.00 0.00 H new ATOM 0 HG3 PRO A 13 7.682 -8.579 3.221 1.00 0.00 H new ATOM 0 HD2 PRO A 13 6.800 -7.249 1.029 1.00 0.00 H new ATOM 0 HD3 PRO A 13 5.765 -8.379 1.880 1.00 0.00 H new ATOM 153 N GLY A 14 5.420 -3.930 4.966 1.00 0.00 N ATOM 154 CA GLY A 14 5.768 -2.558 5.244 1.00 0.00 C ATOM 155 C GLY A 14 4.861 -1.589 4.526 1.00 0.00 C ATOM 156 O GLY A 14 4.886 -0.390 4.797 1.00 0.00 O ATOM 0 H GLY A 14 4.640 -4.295 5.512 1.00 0.00 H new ATOM 0 HA2 GLY A 14 5.712 -2.380 6.318 1.00 0.00 H new ATOM 0 HA3 GLY A 14 6.801 -2.378 4.945 1.00 0.00 H new ATOM 160 N CYS A 15 4.049 -2.101 3.616 1.00 0.00 N ATOM 161 CA CYS A 15 3.128 -1.249 2.886 1.00 0.00 C ATOM 162 C CYS A 15 1.815 -1.142 3.636 1.00 0.00 C ATOM 163 O CYS A 15 1.139 -2.138 3.889 1.00 0.00 O ATOM 164 CB CYS A 15 2.899 -1.758 1.461 1.00 0.00 C ATOM 165 SG CYS A 15 4.423 -1.833 0.466 1.00 0.00 S ATOM 0 H CYS A 15 4.009 -3.090 3.368 1.00 0.00 H new ATOM 0 HA CYS A 15 3.573 -0.257 2.808 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.454 -2.752 1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.180 -1.108 0.962 1.00 0.00 H new ATOM 170 N THR A 16 1.475 0.078 3.996 1.00 0.00 N ATOM 171 CA THR A 16 0.255 0.352 4.726 1.00 0.00 C ATOM 172 C THR A 16 -0.898 0.603 3.772 1.00 0.00 C ATOM 173 O THR A 16 -0.759 1.320 2.778 1.00 0.00 O ATOM 174 CB THR A 16 0.436 1.557 5.666 1.00 0.00 C ATOM 175 OG1 THR A 16 1.166 2.598 5.000 1.00 0.00 O ATOM 176 CG2 THR A 16 1.167 1.150 6.936 1.00 0.00 C ATOM 0 H THR A 16 2.035 0.906 3.791 1.00 0.00 H new ATOM 0 HA THR A 16 0.023 -0.526 5.330 1.00 0.00 H new ATOM 0 HB THR A 16 -0.553 1.926 5.938 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.999 2.549 4.036 1.00 0.00 H new ATOM 0 HG21 THR A 16 1.282 2.019 7.584 1.00 0.00 H new ATOM 0 HG22 THR A 16 0.593 0.383 7.456 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.150 0.756 6.679 1.00 0.00 H new ATOM 184 N CYS A 17 -2.020 -0.019 4.075 1.00 0.00 N ATOM 185 CA CYS A 17 -3.208 0.094 3.257 1.00 0.00 C ATOM 186 C CYS A 17 -3.974 1.381 3.548 1.00 0.00 C ATOM 187 O CYS A 17 -4.366 1.645 4.686 1.00 0.00 O ATOM 188 CB CYS A 17 -4.092 -1.128 3.493 1.00 0.00 C ATOM 189 SG CYS A 17 -5.701 -1.074 2.637 1.00 0.00 S ATOM 0 H CYS A 17 -2.132 -0.616 4.894 1.00 0.00 H new ATOM 0 HA CYS A 17 -2.909 0.134 2.210 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.553 -2.019 3.170 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -4.268 -1.232 4.564 1.00 0.00 H new ATOM 194 N SER A 18 -4.184 2.167 2.506 1.00 0.00 N ATOM 195 CA SER A 18 -4.905 3.420 2.603 1.00 0.00 C ATOM 196 C SER A 18 -5.569 3.710 1.262 1.00 0.00 C ATOM 197 O SER A 18 -4.917 3.636 0.219 1.00 0.00 O ATOM 198 CB SER A 18 -3.954 4.557 2.992 1.00 0.00 C ATOM 199 OG SER A 18 -4.665 5.750 3.276 1.00 0.00 O ATOM 0 H SER A 18 -3.856 1.951 1.565 1.00 0.00 H new ATOM 0 HA SER A 18 -5.668 3.345 3.378 1.00 0.00 H new ATOM 0 HB2 SER A 18 -3.370 4.263 3.864 1.00 0.00 H new ATOM 0 HB3 SER A 18 -3.248 4.736 2.181 1.00 0.00 H new ATOM 0 HG SER A 18 -4.033 6.457 3.523 1.00 0.00 H new ATOM 205 N TRP A 19 -6.866 4.011 1.289 1.00 0.00 N ATOM 206 CA TRP A 19 -7.629 4.290 0.071 1.00 0.00 C ATOM 207 C TRP A 19 -7.539 3.098 -0.887 1.00 0.00 C ATOM 208 O TRP A 19 -7.386 3.258 -2.100 1.00 0.00 O ATOM 209 CB TRP A 19 -7.122 5.577 -0.598 1.00 0.00 C ATOM 210 CG TRP A 19 -8.078 6.161 -1.598 1.00 0.00 C ATOM 211 CD1 TRP A 19 -7.801 6.503 -2.890 1.00 0.00 C ATOM 212 CD2 TRP A 19 -9.460 6.478 -1.386 1.00 0.00 C ATOM 213 NE1 TRP A 19 -8.925 7.010 -3.495 1.00 0.00 N ATOM 214 CE2 TRP A 19 -9.958 7.004 -2.594 1.00 0.00 C ATOM 215 CE3 TRP A 19 -10.327 6.366 -0.294 1.00 0.00 C ATOM 216 CZ2 TRP A 19 -11.279 7.416 -2.738 1.00 0.00 C ATOM 217 CZ3 TRP A 19 -11.639 6.776 -0.439 1.00 0.00 C ATOM 218 CH2 TRP A 19 -12.104 7.295 -1.654 1.00 0.00 C ATOM 0 H TRP A 19 -7.415 4.068 2.147 1.00 0.00 H new ATOM 0 HA TRP A 19 -8.676 4.441 0.334 1.00 0.00 H new ATOM 0 HB2 TRP A 19 -6.920 6.320 0.173 1.00 0.00 H new ATOM 0 HB3 TRP A 19 -6.175 5.367 -1.095 1.00 0.00 H new ATOM 0 HD1 TRP A 19 -6.838 6.391 -3.367 1.00 0.00 H new ATOM 0 HE1 TRP A 19 -8.982 7.338 -4.459 1.00 0.00 H new ATOM 0 HE3 TRP A 19 -9.977 5.966 0.646 1.00 0.00 H new ATOM 0 HZ2 TRP A 19 -11.640 7.817 -3.673 1.00 0.00 H new ATOM 0 HZ3 TRP A 19 -12.317 6.695 0.398 1.00 0.00 H new ATOM 0 HH2 TRP A 19 -13.135 7.606 -1.736 1.00 0.00 H new ATOM 229 N ASP A 20 -7.629 1.902 -0.304 1.00 0.00 N ATOM 230 CA ASP A 20 -7.564 0.632 -1.038 1.00 0.00 C ATOM 231 C ASP A 20 -6.253 0.462 -1.800 1.00 0.00 C ATOM 232 O ASP A 20 -6.146 -0.372 -2.700 1.00 0.00 O ATOM 233 CB ASP A 20 -8.763 0.477 -1.979 1.00 0.00 C ATOM 234 CG ASP A 20 -10.029 0.090 -1.236 1.00 0.00 C ATOM 235 OD1 ASP A 20 -9.959 -0.100 0.000 1.00 0.00 O ATOM 236 OD2 ASP A 20 -11.089 -0.032 -1.885 1.00 0.00 O ATOM 0 H ASP A 20 -7.750 1.784 0.702 1.00 0.00 H new ATOM 0 HA ASP A 20 -7.603 -0.161 -0.292 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -8.928 1.414 -2.511 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -8.538 -0.281 -2.729 1.00 0.00 H new ATOM 241 N LYS A 21 -5.239 1.225 -1.416 1.00 0.00 N ATOM 242 CA LYS A 21 -3.930 1.130 -2.043 1.00 0.00 C ATOM 243 C LYS A 21 -2.856 1.066 -0.975 1.00 0.00 C ATOM 244 O LYS A 21 -3.001 1.647 0.096 1.00 0.00 O ATOM 245 CB LYS A 21 -3.657 2.316 -2.970 1.00 0.00 C ATOM 246 CG LYS A 21 -4.674 2.478 -4.089 1.00 0.00 C ATOM 247 CD LYS A 21 -3.997 2.857 -5.396 1.00 0.00 C ATOM 248 CE LYS A 21 -3.049 1.760 -5.855 1.00 0.00 C ATOM 249 NZ LYS A 21 -2.340 2.109 -7.113 1.00 0.00 N ATOM 0 H LYS A 21 -5.299 1.919 -0.671 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.915 0.222 -2.646 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.638 3.230 -2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -2.666 2.200 -3.409 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.227 1.548 -4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.400 3.244 -3.817 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.751 3.035 -6.162 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -3.446 3.789 -5.268 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -2.317 1.566 -5.071 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -3.610 0.837 -6.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -1.497 1.509 -7.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -2.974 1.955 -7.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -2.052 3.108 -7.084 1.00 0.00 H new ATOM 263 N CYS A 22 -1.786 0.354 -1.249 1.00 0.00 N ATOM 264 CA CYS A 22 -0.716 0.235 -0.275 1.00 0.00 C ATOM 265 C CYS A 22 0.385 1.245 -0.547 1.00 0.00 C ATOM 266 O CYS A 22 0.903 1.347 -1.663 1.00 0.00 O ATOM 267 CB CYS A 22 -0.174 -1.188 -0.244 1.00 0.00 C ATOM 268 SG CYS A 22 -1.481 -2.433 -0.032 1.00 0.00 S ATOM 0 H CYS A 22 -1.631 -0.146 -2.124 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.125 0.458 0.711 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.365 -1.387 -1.170 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.545 -1.281 0.570 1.00 0.00 H new ATOM 273 N THR A 23 0.719 2.002 0.482 1.00 0.00 N ATOM 274 CA THR A 23 1.737 3.029 0.395 1.00 0.00 C ATOM 275 C THR A 23 2.682 2.937 1.584 1.00 0.00 C ATOM 276 O THR A 23 2.396 2.244 2.560 1.00 0.00 O ATOM 277 CB THR A 23 1.096 4.433 0.365 1.00 0.00 C ATOM 278 OG1 THR A 23 0.175 4.570 1.455 1.00 0.00 O ATOM 279 CG2 THR A 23 0.367 4.679 -0.948 1.00 0.00 C ATOM 0 H THR A 23 0.290 1.920 1.404 1.00 0.00 H new ATOM 0 HA THR A 23 2.295 2.872 -0.528 1.00 0.00 H new ATOM 0 HB THR A 23 1.894 5.170 0.459 1.00 0.00 H new ATOM 0 HG1 THR A 23 -0.228 5.463 1.433 1.00 0.00 H new ATOM 0 HG21 THR A 23 -0.074 5.676 -0.938 1.00 0.00 H new ATOM 0 HG22 THR A 23 1.072 4.602 -1.776 1.00 0.00 H new ATOM 0 HG23 THR A 23 -0.420 3.936 -1.072 1.00 0.00 H new ATOM 287 N ARG A 24 3.793 3.647 1.510 1.00 0.00 N ATOM 288 CA ARG A 24 4.763 3.664 2.591 1.00 0.00 C ATOM 289 C ARG A 24 4.996 5.099 3.021 1.00 0.00 C ATOM 290 O ARG A 24 5.482 5.908 2.232 1.00 0.00 O ATOM 291 CB ARG A 24 6.081 3.015 2.159 1.00 0.00 C ATOM 292 CG ARG A 24 6.036 1.496 2.133 1.00 0.00 C ATOM 293 CD ARG A 24 7.353 0.911 1.654 1.00 0.00 C ATOM 294 NE ARG A 24 7.402 -0.544 1.808 1.00 0.00 N ATOM 295 CZ ARG A 24 8.416 -1.302 1.390 1.00 0.00 C ATOM 296 NH1 ARG A 24 9.437 -0.750 0.743 1.00 0.00 N ATOM 297 NH2 ARG A 24 8.408 -2.612 1.614 1.00 0.00 N ATOM 0 H ARG A 24 4.047 4.223 0.708 1.00 0.00 H new ATOM 0 HA ARG A 24 4.372 3.087 3.429 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.346 3.379 1.166 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.872 3.334 2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 24 5.811 1.120 3.131 1.00 0.00 H new ATOM 0 HG3 ARG A 24 5.230 1.165 1.478 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.503 1.169 0.606 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.173 1.361 2.213 1.00 0.00 H new ATOM 0 HE ARG A 24 6.614 -1.005 2.262 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.445 0.254 0.566 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.212 -1.331 0.424 1.00 0.00 H new ATOM 0 HH21 ARG A 24 7.624 -3.040 2.107 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.185 -3.189 1.293 1.00 0.00 H new ATOM 311 N ASN A 25 4.617 5.409 4.258 1.00 0.00 N ATOM 312 CA ASN A 25 4.752 6.762 4.802 1.00 0.00 C ATOM 313 C ASN A 25 3.949 7.743 3.949 1.00 0.00 C ATOM 314 O ASN A 25 4.349 8.883 3.725 1.00 0.00 O ATOM 315 CB ASN A 25 6.225 7.177 4.867 1.00 0.00 C ATOM 316 CG ASN A 25 6.455 8.397 5.742 1.00 0.00 C ATOM 317 OD1 ASN A 25 6.171 8.380 6.937 1.00 0.00 O ATOM 318 ND2 ASN A 25 6.971 9.464 5.150 1.00 0.00 N ATOM 0 H ASN A 25 4.211 4.737 4.909 1.00 0.00 H new ATOM 0 HA ASN A 25 4.358 6.774 5.818 1.00 0.00 H new ATOM 0 HB2 ASN A 25 6.816 6.345 5.250 1.00 0.00 H new ATOM 0 HB3 ASN A 25 6.584 7.386 3.859 1.00 0.00 H new ATOM 0 HD21 ASN A 25 7.146 10.312 5.689 1.00 0.00 H new ATOM 0 HD22 ASN A 25 7.193 9.438 4.155 1.00 0.00 H new ATOM 325 N GLY A 26 2.809 7.265 3.469 1.00 0.00 N ATOM 326 CA GLY A 26 1.937 8.073 2.636 1.00 0.00 C ATOM 327 C GLY A 26 2.467 8.258 1.224 1.00 0.00 C ATOM 328 O GLY A 26 1.930 9.051 0.454 1.00 0.00 O ATOM 0 H GLY A 26 2.468 6.320 3.644 1.00 0.00 H new ATOM 0 HA2 GLY A 26 0.953 7.606 2.590 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.805 9.051 3.099 1.00 0.00 H new ATOM 332 N LEU A 27 3.518 7.525 0.878 1.00 0.00 N ATOM 333 CA LEU A 27 4.104 7.622 -0.449 1.00 0.00 C ATOM 334 C LEU A 27 3.807 6.354 -1.247 1.00 0.00 C ATOM 335 O LEU A 27 4.048 5.239 -0.770 1.00 0.00 O ATOM 336 CB LEU A 27 5.617 7.850 -0.341 1.00 0.00 C ATOM 337 CG LEU A 27 6.318 8.256 -1.640 1.00 0.00 C ATOM 338 CD1 LEU A 27 5.814 9.607 -2.124 1.00 0.00 C ATOM 339 CD2 LEU A 27 7.825 8.292 -1.439 1.00 0.00 C ATOM 0 H LEU A 27 3.980 6.859 1.497 1.00 0.00 H new ATOM 0 HA LEU A 27 3.663 8.471 -0.972 1.00 0.00 H new ATOM 0 HB2 LEU A 27 5.798 8.623 0.406 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.079 6.935 0.030 1.00 0.00 H new ATOM 0 HG LEU A 27 6.086 7.512 -2.402 1.00 0.00 H new ATOM 0 HD11 LEU A 27 6.325 9.876 -3.048 1.00 0.00 H new ATOM 0 HD12 LEU A 27 4.741 9.551 -2.306 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.014 10.363 -1.365 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.310 8.582 -2.371 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.071 9.015 -0.662 1.00 0.00 H new ATOM 0 HD23 LEU A 27 8.176 7.304 -1.140 1.00 0.00 H new ATOM 351 N PRO A 28 3.260 6.504 -2.464 1.00 0.00 N ATOM 352 CA PRO A 28 2.911 5.373 -3.331 1.00 0.00 C ATOM 353 C PRO A 28 4.134 4.680 -3.928 1.00 0.00 C ATOM 354 O PRO A 28 4.367 4.727 -5.133 1.00 0.00 O ATOM 355 CB PRO A 28 2.059 6.012 -4.427 1.00 0.00 C ATOM 356 CG PRO A 28 2.520 7.427 -4.489 1.00 0.00 C ATOM 357 CD PRO A 28 2.918 7.798 -3.086 1.00 0.00 C ATOM 0 HA PRO A 28 2.397 4.587 -2.778 1.00 0.00 H new ATOM 0 HB2 PRO A 28 2.200 5.507 -5.383 1.00 0.00 H new ATOM 0 HB3 PRO A 28 0.997 5.952 -4.189 1.00 0.00 H new ATOM 0 HG2 PRO A 28 3.361 7.533 -5.174 1.00 0.00 H new ATOM 0 HG3 PRO A 28 1.727 8.080 -4.855 1.00 0.00 H new ATOM 0 HD2 PRO A 28 3.766 8.482 -3.078 1.00 0.00 H new ATOM 0 HD3 PRO A 28 2.104 8.294 -2.557 1.00 0.00 H new ATOM 365 N VAL A 29 4.903 4.038 -3.068 1.00 0.00 N ATOM 366 CA VAL A 29 6.104 3.328 -3.489 1.00 0.00 C ATOM 367 C VAL A 29 5.757 1.901 -3.892 1.00 0.00 C ATOM 368 O VAL A 29 6.294 1.366 -4.857 1.00 0.00 O ATOM 369 CB VAL A 29 7.161 3.290 -2.362 1.00 0.00 C ATOM 370 CG1 VAL A 29 8.450 2.636 -2.843 1.00 0.00 C ATOM 371 CG2 VAL A 29 7.437 4.688 -1.835 1.00 0.00 C ATOM 0 H VAL A 29 4.718 3.992 -2.066 1.00 0.00 H new ATOM 0 HA VAL A 29 6.520 3.865 -4.341 1.00 0.00 H new ATOM 0 HB VAL A 29 6.759 2.688 -1.547 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.176 2.622 -2.030 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.243 1.614 -3.162 1.00 0.00 H new ATOM 0 HG13 VAL A 29 8.854 3.203 -3.682 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.184 4.637 -1.043 1.00 0.00 H new ATOM 0 HG22 VAL A 29 7.809 5.315 -2.645 1.00 0.00 H new ATOM 0 HG23 VAL A 29 6.516 5.116 -1.439 1.00 0.00 H new