USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 159 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 13 SER OG : rot -170:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot -75:sc= 0.669 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= -1.42 K(o=-1.4,f=-2.1!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -1.24 K(o=-1.2,f=-0.43) USER MOD Single : A 30 SER OG : rot -18:sc= 1.14 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -9.333 -0.161 -4.745 1.00 0.00 N ATOM 2 CA ASP A 8 -7.940 -0.573 -4.746 1.00 0.00 C ATOM 3 C ASP A 8 -7.608 -1.238 -3.409 1.00 0.00 C ATOM 4 O ASP A 8 -7.972 -0.726 -2.351 1.00 0.00 O ATOM 5 CB ASP A 8 -7.010 0.630 -4.920 1.00 0.00 C ATOM 6 CG ASP A 8 -5.567 0.282 -5.292 1.00 0.00 C ATOM 7 OD1 ASP A 8 -4.772 0.073 -4.351 1.00 0.00 O ATOM 8 OD2 ASP A 8 -5.291 0.235 -6.510 1.00 0.00 O ATOM 0 HA ASP A 8 -7.794 -1.265 -5.575 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.422 1.280 -5.692 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -7.003 1.202 -3.992 1.00 0.00 H new ATOM 13 N PRO A 9 -6.904 -2.397 -3.502 1.00 0.00 N ATOM 14 CA PRO A 9 -6.518 -3.136 -2.312 1.00 0.00 C ATOM 15 C PRO A 9 -5.358 -2.448 -1.591 1.00 0.00 C ATOM 16 O PRO A 9 -4.736 -1.537 -2.134 1.00 0.00 O ATOM 17 CB PRO A 9 -6.166 -4.528 -2.812 1.00 0.00 C ATOM 18 CG PRO A 9 -5.919 -4.387 -4.305 1.00 0.00 C ATOM 19 CD PRO A 9 -6.457 -3.031 -4.738 1.00 0.00 C ATOM 0 HA PRO A 9 -7.314 -3.183 -1.569 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.281 -4.913 -2.305 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -6.976 -5.230 -2.615 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -4.854 -4.464 -4.525 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -6.416 -5.188 -4.852 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.686 -2.438 -5.231 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.278 -3.139 -5.447 1.00 0.00 H new ATOM 27 N CYS A 10 -5.099 -2.914 -0.377 1.00 0.00 N ATOM 28 CA CYS A 10 -4.024 -2.354 0.424 1.00 0.00 C ATOM 29 C CYS A 10 -4.548 -1.100 1.127 1.00 0.00 C ATOM 30 O CYS A 10 -5.342 -0.352 0.556 1.00 0.00 O ATOM 31 CB CYS A 10 -2.783 -2.057 -0.421 1.00 0.00 C ATOM 32 SG CYS A 10 -1.207 -2.648 0.296 1.00 0.00 S ATOM 0 H CYS A 10 -5.615 -3.672 0.070 1.00 0.00 H new ATOM 0 HA CYS A 10 -3.709 -3.083 1.171 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.912 -2.512 -1.403 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.715 -0.980 -0.575 1.00 0.00 H new ATOM 37 N GLU A 11 -4.087 -0.910 2.353 1.00 0.00 N ATOM 38 CA GLU A 11 -4.501 0.239 3.139 1.00 0.00 C ATOM 39 C GLU A 11 -3.938 1.527 2.533 1.00 0.00 C ATOM 40 O GLU A 11 -4.316 2.637 2.899 1.00 0.00 O ATOM 41 CB GLU A 11 -4.072 0.089 4.600 1.00 0.00 C ATOM 42 CG GLU A 11 -5.007 -0.862 5.351 1.00 0.00 C ATOM 43 CD GLU A 11 -6.188 -0.103 5.959 1.00 0.00 C ATOM 44 OE1 GLU A 11 -5.934 0.979 6.530 1.00 0.00 O ATOM 45 OE2 GLU A 11 -7.319 -0.622 5.839 1.00 0.00 O ATOM 0 H GLU A 11 -3.430 -1.533 2.822 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.589 0.295 3.118 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -3.050 -0.288 4.646 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -4.074 1.065 5.085 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -5.375 -1.629 4.670 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -4.455 -1.374 6.139 1.00 0.00 H new ATOM 52 N CYS A 12 -3.014 1.347 1.586 1.00 0.00 N ATOM 53 CA CYS A 12 -2.382 2.462 0.909 1.00 0.00 C ATOM 54 C CYS A 12 -3.438 3.285 0.186 1.00 0.00 C ATOM 55 O CYS A 12 -3.541 4.482 0.450 1.00 0.00 O ATOM 56 CB CYS A 12 -1.338 1.935 -0.072 1.00 0.00 C ATOM 57 SG CYS A 12 0.078 1.313 0.866 1.00 0.00 S ATOM 0 H CYS A 12 -2.691 0.431 1.275 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.884 3.103 1.636 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.763 1.141 -0.686 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -1.023 2.728 -0.750 1.00 0.00 H new ATOM 62 N SER A 13 -4.191 2.644 -0.697 1.00 0.00 N ATOM 63 CA SER A 13 -5.226 3.339 -1.442 1.00 0.00 C ATOM 64 C SER A 13 -6.529 3.349 -0.641 1.00 0.00 C ATOM 65 O SER A 13 -7.301 4.304 -0.715 1.00 0.00 O ATOM 66 CB SER A 13 -5.449 2.692 -2.810 1.00 0.00 C ATOM 67 OG SER A 13 -4.492 3.130 -3.771 1.00 0.00 O ATOM 0 H SER A 13 -4.104 1.651 -0.913 1.00 0.00 H new ATOM 0 HA SER A 13 -4.899 4.366 -1.605 1.00 0.00 H new ATOM 0 HB2 SER A 13 -5.394 1.608 -2.711 1.00 0.00 H new ATOM 0 HB3 SER A 13 -6.452 2.929 -3.164 1.00 0.00 H new ATOM 0 HG SER A 13 -4.759 2.822 -4.662 1.00 0.00 H new ATOM 73 N LYS A 14 -6.735 2.275 0.108 1.00 0.00 N ATOM 74 CA LYS A 14 -7.931 2.146 0.922 1.00 0.00 C ATOM 75 C LYS A 14 -7.908 3.206 2.026 1.00 0.00 C ATOM 76 O LYS A 14 -8.639 4.193 1.960 1.00 0.00 O ATOM 77 CB LYS A 14 -8.073 0.717 1.446 1.00 0.00 C ATOM 78 CG LYS A 14 -9.081 0.652 2.596 1.00 0.00 C ATOM 79 CD LYS A 14 -10.025 -0.542 2.431 1.00 0.00 C ATOM 80 CE LYS A 14 -9.343 -1.844 2.859 1.00 0.00 C ATOM 81 NZ LYS A 14 -9.869 -2.301 4.164 1.00 0.00 N ATOM 0 H LYS A 14 -6.092 1.485 0.168 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.821 2.329 0.321 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.395 0.060 0.638 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.104 0.353 1.786 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.551 0.573 3.545 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.659 1.575 2.630 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.924 -0.385 3.028 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.342 -0.618 1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.508 -2.613 2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.266 -1.691 2.928 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -9.395 -3.185 4.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -9.689 -1.573 4.885 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.893 -2.466 4.087 1.00 0.00 H new ATOM 95 N SER A 15 -7.058 2.966 3.014 1.00 0.00 N ATOM 96 CA SER A 15 -6.928 3.888 4.129 1.00 0.00 C ATOM 97 C SER A 15 -6.866 5.327 3.615 1.00 0.00 C ATOM 98 O SER A 15 -7.601 6.192 4.090 1.00 0.00 O ATOM 99 CB SER A 15 -5.688 3.570 4.967 1.00 0.00 C ATOM 100 OG SER A 15 -4.570 4.369 4.588 1.00 0.00 O ATOM 0 H SER A 15 -6.453 2.146 3.065 1.00 0.00 H new ATOM 0 HA SER A 15 -7.804 3.775 4.768 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.911 3.734 6.021 1.00 0.00 H new ATOM 0 HB3 SER A 15 -5.435 2.516 4.855 1.00 0.00 H new ATOM 0 HG SER A 15 -4.205 4.040 3.740 1.00 0.00 H new ATOM 106 N GLY A 16 -5.983 5.541 2.652 1.00 0.00 N ATOM 107 CA GLY A 16 -5.817 6.860 2.067 1.00 0.00 C ATOM 108 C GLY A 16 -4.377 7.352 2.226 1.00 0.00 C ATOM 109 O GLY A 16 -3.702 7.639 1.238 1.00 0.00 O ATOM 0 H GLY A 16 -5.374 4.822 2.261 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.080 6.829 1.010 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.500 7.562 2.545 1.00 0.00 H new ATOM 113 N THR A 17 -3.948 7.433 3.477 1.00 0.00 N ATOM 114 CA THR A 17 -2.600 7.885 3.779 1.00 0.00 C ATOM 115 C THR A 17 -1.632 6.701 3.796 1.00 0.00 C ATOM 116 O THR A 17 -1.388 6.108 4.847 1.00 0.00 O ATOM 117 CB THR A 17 -2.644 8.654 5.100 1.00 0.00 C ATOM 118 OG1 THR A 17 -3.235 9.904 4.755 1.00 0.00 O ATOM 119 CG2 THR A 17 -1.249 9.030 5.607 1.00 0.00 C ATOM 0 H THR A 17 -4.510 7.193 4.294 1.00 0.00 H new ATOM 0 HA THR A 17 -2.226 8.558 3.008 1.00 0.00 H new ATOM 0 HB THR A 17 -3.154 8.052 5.852 1.00 0.00 H new ATOM 0 HG1 THR A 17 -3.303 10.466 5.555 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.338 9.574 6.547 1.00 0.00 H new ATOM 0 HG22 THR A 17 -0.663 8.125 5.766 1.00 0.00 H new ATOM 0 HG23 THR A 17 -0.751 9.659 4.869 1.00 0.00 H new ATOM 127 N CYS A 18 -1.105 6.391 2.621 1.00 0.00 N ATOM 128 CA CYS A 18 -0.169 5.288 2.488 1.00 0.00 C ATOM 129 C CYS A 18 0.924 5.455 3.546 1.00 0.00 C ATOM 130 O CYS A 18 1.817 6.289 3.395 1.00 0.00 O ATOM 131 CB CYS A 18 0.413 5.205 1.075 1.00 0.00 C ATOM 132 SG CYS A 18 2.192 4.785 0.999 1.00 0.00 S ATOM 0 H CYS A 18 -1.309 6.885 1.752 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.691 4.345 2.651 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.146 4.459 0.511 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.259 6.162 0.577 1.00 0.00 H new ATOM 137 N ASN A 19 0.819 4.649 4.591 1.00 0.00 N ATOM 138 CA ASN A 19 1.788 4.698 5.674 1.00 0.00 C ATOM 139 C ASN A 19 2.837 3.605 5.464 1.00 0.00 C ATOM 140 O ASN A 19 3.497 3.149 6.394 1.00 0.00 O ATOM 141 CB ASN A 19 1.114 4.453 7.026 1.00 0.00 C ATOM 142 CG ASN A 19 2.120 4.588 8.171 1.00 0.00 C ATOM 143 OD1 ASN A 19 2.688 3.619 8.650 1.00 0.00 O ATOM 144 ND2 ASN A 19 2.310 5.838 8.583 1.00 0.00 N ATOM 0 H ASN A 19 0.078 3.958 4.712 1.00 0.00 H new ATOM 0 HA ASN A 19 2.246 5.687 5.673 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.301 5.165 7.166 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.672 3.457 7.041 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.963 6.031 9.343 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.803 6.604 8.139 1.00 0.00 H new ATOM 151 N CYS A 20 2.975 3.190 4.202 1.00 0.00 N ATOM 152 CA CYS A 20 3.926 2.162 3.831 1.00 0.00 C ATOM 153 C CYS A 20 5.193 2.811 3.291 1.00 0.00 C ATOM 154 O CYS A 20 6.168 2.100 3.056 1.00 0.00 O ATOM 155 CB CYS A 20 3.299 1.242 2.787 1.00 0.00 C ATOM 156 SG CYS A 20 4.262 1.359 1.257 1.00 0.00 S ATOM 0 H CYS A 20 2.432 3.559 3.422 1.00 0.00 H new ATOM 0 HA CYS A 20 4.189 1.566 4.705 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.287 0.214 3.148 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.263 1.528 2.604 1.00 0.00 H new ATOM 161 N GLY A 21 5.156 4.122 3.104 1.00 0.00 N ATOM 162 CA GLY A 21 6.314 4.836 2.590 1.00 0.00 C ATOM 163 C GLY A 21 7.584 4.435 3.342 1.00 0.00 C ATOM 164 O GLY A 21 7.825 4.903 4.454 1.00 0.00 O ATOM 0 H GLY A 21 4.344 4.708 3.299 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.434 4.624 1.528 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.155 5.910 2.685 1.00 0.00 H new ATOM 168 N GLY A 22 8.363 3.574 2.705 1.00 0.00 N ATOM 169 CA GLY A 22 9.603 3.104 3.300 1.00 0.00 C ATOM 170 C GLY A 22 9.479 1.645 3.746 1.00 0.00 C ATOM 171 O GLY A 22 9.242 0.760 2.927 1.00 0.00 O ATOM 0 H GLY A 22 8.160 3.189 1.782 1.00 0.00 H new ATOM 0 HA2 GLY A 22 10.415 3.200 2.580 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.860 3.729 4.155 1.00 0.00 H new ATOM 175 N SER A 23 9.646 1.442 5.046 1.00 0.00 N ATOM 176 CA SER A 23 9.555 0.107 5.612 1.00 0.00 C ATOM 177 C SER A 23 8.182 -0.498 5.308 1.00 0.00 C ATOM 178 O SER A 23 7.261 -0.394 6.115 1.00 0.00 O ATOM 179 CB SER A 23 9.802 0.131 7.121 1.00 0.00 C ATOM 180 OG SER A 23 10.974 -0.593 7.481 1.00 0.00 O ATOM 0 H SER A 23 9.844 2.180 5.722 1.00 0.00 H new ATOM 0 HA SER A 23 10.327 -0.512 5.155 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.896 1.164 7.457 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.941 -0.294 7.636 1.00 0.00 H new ATOM 0 HG SER A 23 11.098 -0.553 8.452 1.00 0.00 H new ATOM 186 N CYS A 24 8.091 -1.117 4.140 1.00 0.00 N ATOM 187 CA CYS A 24 6.847 -1.740 3.719 1.00 0.00 C ATOM 188 C CYS A 24 6.461 -2.794 4.759 1.00 0.00 C ATOM 189 O CYS A 24 7.315 -3.538 5.239 1.00 0.00 O ATOM 190 CB CYS A 24 6.960 -2.337 2.315 1.00 0.00 C ATOM 191 SG CYS A 24 5.359 -2.690 1.501 1.00 0.00 S ATOM 0 H CYS A 24 8.858 -1.201 3.472 1.00 0.00 H new ATOM 0 HA CYS A 24 6.062 -0.986 3.659 1.00 0.00 H new ATOM 0 HB2 CYS A 24 7.527 -1.649 1.687 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.534 -3.262 2.374 1.00 0.00 H new ATOM 196 N THR A 25 5.176 -2.824 5.076 1.00 0.00 N ATOM 197 CA THR A 25 4.667 -3.776 6.050 1.00 0.00 C ATOM 198 C THR A 25 3.353 -4.387 5.562 1.00 0.00 C ATOM 199 O THR A 25 3.138 -5.591 5.692 1.00 0.00 O ATOM 200 CB THR A 25 4.539 -3.054 7.393 1.00 0.00 C ATOM 201 OG1 THR A 25 3.843 -1.851 7.076 1.00 0.00 O ATOM 202 CG2 THR A 25 5.889 -2.572 7.930 1.00 0.00 C ATOM 0 H THR A 25 4.471 -2.205 4.676 1.00 0.00 H new ATOM 0 HA THR A 25 5.351 -4.615 6.178 1.00 0.00 H new ATOM 0 HB THR A 25 4.076 -3.721 8.120 1.00 0.00 H new ATOM 0 HG1 THR A 25 3.715 -1.322 7.891 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.741 -2.067 8.884 1.00 0.00 H new ATOM 0 HG22 THR A 25 6.551 -3.427 8.070 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.337 -1.879 7.218 1.00 0.00 H new ATOM 210 N CYS A 26 2.508 -3.530 5.008 1.00 0.00 N ATOM 211 CA CYS A 26 1.220 -3.971 4.500 1.00 0.00 C ATOM 212 C CYS A 26 1.449 -5.187 3.601 1.00 0.00 C ATOM 213 O CYS A 26 2.580 -5.465 3.204 1.00 0.00 O ATOM 214 CB CYS A 26 0.488 -2.847 3.764 1.00 0.00 C ATOM 215 SG CYS A 26 1.574 -1.691 2.852 1.00 0.00 S ATOM 0 H CYS A 26 2.690 -2.532 4.900 1.00 0.00 H new ATOM 0 HA CYS A 26 0.575 -4.252 5.332 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.217 -3.291 3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.097 -2.279 4.487 1.00 0.00 H new ATOM 220 N THR A 27 0.359 -5.880 3.306 1.00 0.00 N ATOM 221 CA THR A 27 0.427 -7.059 2.462 1.00 0.00 C ATOM 222 C THR A 27 -0.051 -6.732 1.047 1.00 0.00 C ATOM 223 O THR A 27 -0.901 -5.863 0.861 1.00 0.00 O ATOM 224 CB THR A 27 -0.384 -8.171 3.135 1.00 0.00 C ATOM 225 OG1 THR A 27 0.376 -8.500 4.296 1.00 0.00 O ATOM 226 CG2 THR A 27 -0.395 -9.463 2.317 1.00 0.00 C ATOM 0 H THR A 27 -0.577 -5.647 3.637 1.00 0.00 H new ATOM 0 HA THR A 27 1.454 -7.406 2.352 1.00 0.00 H new ATOM 0 HB THR A 27 -1.408 -7.832 3.290 1.00 0.00 H new ATOM 0 HG1 THR A 27 -0.078 -9.212 4.793 1.00 0.00 H new ATOM 0 HG21 THR A 27 -0.983 -10.219 2.838 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.836 -9.271 1.339 1.00 0.00 H new ATOM 0 HG23 THR A 27 0.626 -9.822 2.190 1.00 0.00 H new ATOM 234 N ASN A 28 0.517 -7.444 0.085 1.00 0.00 N ATOM 235 CA ASN A 28 0.160 -7.239 -1.309 1.00 0.00 C ATOM 236 C ASN A 28 0.076 -5.738 -1.594 1.00 0.00 C ATOM 237 O ASN A 28 -0.999 -5.153 -1.696 1.00 0.00 O ATOM 238 CB ASN A 28 -1.204 -7.856 -1.624 1.00 0.00 C ATOM 239 CG ASN A 28 -1.125 -9.384 -1.636 1.00 0.00 C ATOM 240 OD1 ASN A 28 -0.469 -9.991 -2.466 1.00 0.00 O ATOM 241 ND2 ASN A 28 -1.828 -9.969 -0.670 1.00 0.00 N ATOM 0 H ASN A 28 1.222 -8.164 0.243 1.00 0.00 H new ATOM 0 HA ASN A 28 0.923 -7.714 -1.926 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.934 -7.532 -0.882 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.554 -7.499 -2.593 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -1.839 -10.986 -0.592 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.356 -9.401 -0.007 1.00 0.00 H new ATOM 248 N CYS A 29 1.254 -5.121 -1.722 1.00 0.00 N ATOM 249 CA CYS A 29 1.353 -3.702 -1.996 1.00 0.00 C ATOM 250 C CYS A 29 1.517 -3.481 -3.491 1.00 0.00 C ATOM 251 O CYS A 29 1.699 -4.457 -4.218 1.00 0.00 O ATOM 252 CB CYS A 29 2.535 -3.116 -1.228 1.00 0.00 C ATOM 253 SG CYS A 29 2.244 -1.348 -0.973 1.00 0.00 S ATOM 0 H CYS A 29 2.154 -5.595 -1.638 1.00 0.00 H new ATOM 0 HA CYS A 29 0.443 -3.198 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.651 -3.622 -0.269 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.460 -3.270 -1.783 1.00 0.00 H new ATOM 258 N SER A 30 1.449 -2.229 -3.920 1.00 0.00 N ATOM 259 CA SER A 30 1.592 -1.912 -5.331 1.00 0.00 C ATOM 260 C SER A 30 2.300 -0.565 -5.495 1.00 0.00 C ATOM 261 O SER A 30 2.244 0.041 -6.564 1.00 0.00 O ATOM 262 CB SER A 30 0.231 -1.884 -6.030 1.00 0.00 C ATOM 263 OG SER A 30 0.321 -1.373 -7.355 1.00 0.00 O ATOM 0 H SER A 30 1.297 -1.422 -3.315 1.00 0.00 H new ATOM 0 HA SER A 30 2.194 -2.692 -5.798 1.00 0.00 H new ATOM 0 HB2 SER A 30 -0.183 -2.892 -6.058 1.00 0.00 H new ATOM 0 HB3 SER A 30 -0.461 -1.271 -5.452 1.00 0.00 H new ATOM 0 HG SER A 30 1.165 -0.886 -7.461 1.00 0.00 H new ATOM 269 N CYS A 31 2.949 -0.140 -4.422 1.00 0.00 N ATOM 270 CA CYS A 31 3.668 1.123 -4.435 1.00 0.00 C ATOM 271 C CYS A 31 4.996 0.912 -5.163 1.00 0.00 C ATOM 272 O CYS A 31 5.603 -0.153 -5.060 1.00 0.00 O ATOM 273 CB CYS A 31 3.871 1.671 -3.021 1.00 0.00 C ATOM 274 SG CYS A 31 2.410 2.505 -2.302 1.00 0.00 S ATOM 0 H CYS A 31 2.992 -0.647 -3.538 1.00 0.00 H new ATOM 0 HA CYS A 31 3.082 1.874 -4.964 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.161 0.849 -2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.703 2.375 -3.036 1.00 0.00 H new ATOM 279 N LYS A 32 5.411 1.944 -5.882 1.00 0.00 N ATOM 280 CA LYS A 32 6.658 1.886 -6.627 1.00 0.00 C ATOM 281 C LYS A 32 7.782 2.485 -5.780 1.00 0.00 C ATOM 282 O LYS A 32 8.947 2.446 -6.171 1.00 0.00 O ATOM 283 CB LYS A 32 6.496 2.554 -7.994 1.00 0.00 C ATOM 284 CG LYS A 32 6.560 4.077 -7.871 1.00 0.00 C ATOM 285 CD LYS A 32 6.523 4.741 -9.250 1.00 0.00 C ATOM 286 CE LYS A 32 6.344 6.255 -9.126 1.00 0.00 C ATOM 287 NZ LYS A 32 4.980 6.651 -9.544 1.00 0.00 N ATOM 0 H LYS A 32 4.906 2.826 -5.965 1.00 0.00 H new ATOM 0 HA LYS A 32 6.931 0.851 -6.833 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.280 2.207 -8.667 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.543 2.261 -8.435 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.723 4.432 -7.270 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.472 4.365 -7.349 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.446 4.523 -9.787 1.00 0.00 H new ATOM 0 HD3 LYS A 32 5.706 4.322 -9.837 1.00 0.00 H new ATOM 0 HE2 LYS A 32 6.520 6.565 -8.096 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.083 6.766 -9.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 4.875 7.682 -9.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 4.826 6.372 -10.534 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 4.280 6.177 -8.938 1.00 0.00 H new ATOM 301 N SER A 33 7.392 3.026 -4.634 1.00 0.00 N ATOM 302 CA SER A 33 8.353 3.631 -3.728 1.00 0.00 C ATOM 303 C SER A 33 8.767 2.624 -2.654 1.00 0.00 C ATOM 304 O SER A 33 9.352 2.998 -1.639 1.00 0.00 O ATOM 305 CB SER A 33 7.778 4.893 -3.078 1.00 0.00 C ATOM 306 OG SER A 33 8.466 6.068 -3.496 1.00 0.00 O ATOM 0 H SER A 33 6.424 3.058 -4.313 1.00 0.00 H new ATOM 0 HA SER A 33 9.232 3.919 -4.305 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.721 4.982 -3.331 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.840 4.803 -1.993 1.00 0.00 H new ATOM 0 HG SER A 33 8.069 6.852 -3.061 1.00 0.00 H new ATOM 312 N CYS A 34 8.446 1.364 -2.914 1.00 0.00 N ATOM 313 CA CYS A 34 8.779 0.299 -1.982 1.00 0.00 C ATOM 314 C CYS A 34 9.174 -0.939 -2.789 1.00 0.00 C ATOM 315 O CYS A 34 10.198 -1.562 -2.514 1.00 0.00 O ATOM 316 CB CYS A 34 7.625 0.011 -1.021 1.00 0.00 C ATOM 317 SG CYS A 34 6.152 -0.750 -1.796 1.00 0.00 S ATOM 0 H CYS A 34 7.959 1.057 -3.756 1.00 0.00 H new ATOM 0 HA CYS A 34 9.618 0.606 -1.357 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.984 -0.649 -0.231 1.00 0.00 H new ATOM 0 HB3 CYS A 34 7.326 0.945 -0.545 1.00 0.00 H new ATOM 322 N LYS A 35 8.342 -1.258 -3.770 1.00 0.00 N ATOM 323 CA LYS A 35 8.591 -2.411 -4.617 1.00 0.00 C ATOM 324 C LYS A 35 9.300 -1.954 -5.894 1.00 0.00 C ATOM 325 O LYS A 35 8.826 -2.214 -6.999 1.00 0.00 O ATOM 326 CB LYS A 35 7.293 -3.178 -4.876 1.00 0.00 C ATOM 327 CG LYS A 35 7.375 -4.599 -4.315 1.00 0.00 C ATOM 328 CD LYS A 35 7.867 -4.588 -2.865 1.00 0.00 C ATOM 329 CE LYS A 35 6.960 -5.436 -1.972 1.00 0.00 C ATOM 330 NZ LYS A 35 7.746 -6.077 -0.894 1.00 0.00 N ATOM 0 H LYS A 35 7.495 -0.737 -3.997 1.00 0.00 H new ATOM 0 HA LYS A 35 9.255 -3.116 -4.116 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.457 -2.650 -4.418 1.00 0.00 H new ATOM 0 HB3 LYS A 35 7.097 -3.217 -5.948 1.00 0.00 H new ATOM 0 HG2 LYS A 35 6.394 -5.071 -4.367 1.00 0.00 H new ATOM 0 HG3 LYS A 35 8.050 -5.197 -4.927 1.00 0.00 H new ATOM 0 HD2 LYS A 35 8.887 -4.970 -2.820 1.00 0.00 H new ATOM 0 HD3 LYS A 35 7.894 -3.563 -2.494 1.00 0.00 H new ATOM 0 HE2 LYS A 35 6.179 -4.811 -1.538 1.00 0.00 H new ATOM 0 HE3 LYS A 35 6.462 -6.199 -2.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 7.115 -6.649 -0.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 8.475 -6.689 -1.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 8.201 -5.344 -0.313 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 2.258 2.427 -0.004 1.00 0.00 CD HETATM 346 CD CD A 102 4.505 -1.001 0.199 1.00 0.00 CD HETATM 347 CD CD A 103 0.345 -1.020 0.770 1.00 0.00 CD