USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=10 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 Set 1.1: A 27 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= 0 F(o=-1.2!,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=3.6e-05) 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 30 SER OG : rot -62:sc= -0.358 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+ 151:sc= -0.128 (180deg=-0.806) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 8 -9.539 -2.213 -7.449 1.00 0.00 N ATOM 2 CA ASP A 8 -9.435 -2.028 -6.012 1.00 0.00 C ATOM 3 C ASP A 8 -7.960 -1.907 -5.624 1.00 0.00 C ATOM 4 O ASP A 8 -7.162 -2.795 -5.919 1.00 0.00 O ATOM 5 CB ASP A 8 -10.026 -3.222 -5.259 1.00 0.00 C ATOM 6 CG ASP A 8 -10.532 -2.909 -3.849 1.00 0.00 C ATOM 7 OD1 ASP A 8 -10.729 -1.707 -3.571 1.00 0.00 O ATOM 8 OD2 ASP A 8 -10.711 -3.880 -3.083 1.00 0.00 O ATOM 0 HA ASP A 8 -9.986 -1.126 -5.747 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.851 -3.629 -5.843 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -9.268 -4.002 -5.192 1.00 0.00 H new ATOM 13 N PRO A 9 -7.635 -0.772 -4.949 1.00 0.00 N ATOM 14 CA PRO A 9 -6.270 -0.523 -4.517 1.00 0.00 C ATOM 15 C PRO A 9 -5.914 -1.385 -3.305 1.00 0.00 C ATOM 16 O PRO A 9 -6.784 -2.016 -2.709 1.00 0.00 O ATOM 17 CB PRO A 9 -6.217 0.968 -4.222 1.00 0.00 C ATOM 18 CG PRO A 9 -7.661 1.412 -4.052 1.00 0.00 C ATOM 19 CD PRO A 9 -8.554 0.303 -4.582 1.00 0.00 C ATOM 0 HA PRO A 9 -5.533 -0.792 -5.273 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -5.639 1.167 -3.320 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -5.735 1.510 -5.036 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -7.879 1.609 -3.002 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.842 2.340 -4.595 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -9.267 -0.027 -3.826 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -9.134 0.639 -5.442 1.00 0.00 H new ATOM 27 N CYS A 10 -4.630 -1.384 -2.976 1.00 0.00 N ATOM 28 CA CYS A 10 -4.147 -2.160 -1.846 1.00 0.00 C ATOM 29 C CYS A 10 -4.384 -1.349 -0.571 1.00 0.00 C ATOM 30 O CYS A 10 -4.418 -0.120 -0.609 1.00 0.00 O ATOM 31 CB CYS A 10 -2.675 -2.545 -2.012 1.00 0.00 C ATOM 32 SG CYS A 10 -1.906 -3.292 -0.530 1.00 0.00 S ATOM 0 H CYS A 10 -3.910 -0.859 -3.472 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.696 -3.100 -1.785 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -2.589 -3.247 -2.842 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.110 -1.655 -2.288 1.00 0.00 H new ATOM 37 N GLU A 11 -4.541 -2.069 0.530 1.00 0.00 N ATOM 38 CA GLU A 11 -4.774 -1.432 1.815 1.00 0.00 C ATOM 39 C GLU A 11 -3.444 -1.151 2.517 1.00 0.00 C ATOM 40 O GLU A 11 -2.999 -1.895 3.387 1.00 0.00 O ATOM 41 CB GLU A 11 -5.687 -2.288 2.694 1.00 0.00 C ATOM 42 CG GLU A 11 -7.017 -1.579 2.957 1.00 0.00 C ATOM 43 CD GLU A 11 -7.962 -2.466 3.770 1.00 0.00 C ATOM 44 OE1 GLU A 11 -8.713 -3.232 3.131 1.00 0.00 O ATOM 45 OE2 GLU A 11 -7.909 -2.358 5.015 1.00 0.00 O ATOM 0 H GLU A 11 -4.511 -3.088 0.559 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.279 -0.482 1.641 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -5.871 -3.246 2.208 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -5.191 -2.501 3.641 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -6.836 -0.647 3.493 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -7.486 -1.315 2.009 1.00 0.00 H new ATOM 52 N CYS A 12 -2.816 -0.045 2.112 1.00 0.00 N ATOM 53 CA CYS A 12 -1.546 0.367 2.677 1.00 0.00 C ATOM 54 C CYS A 12 -1.769 0.942 4.069 1.00 0.00 C ATOM 55 O CYS A 12 -1.407 0.288 5.045 1.00 0.00 O ATOM 56 CB CYS A 12 -0.893 1.399 1.761 1.00 0.00 C ATOM 57 SG CYS A 12 -0.768 0.701 0.097 1.00 0.00 S ATOM 0 H CYS A 12 -3.176 0.579 1.390 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.881 -0.493 2.761 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.483 2.315 1.743 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.096 1.664 2.135 1.00 0.00 H new ATOM 62 N SER A 13 -2.350 2.131 4.135 1.00 0.00 N ATOM 63 CA SER A 13 -2.607 2.767 5.415 1.00 0.00 C ATOM 64 C SER A 13 -4.116 2.901 5.639 1.00 0.00 C ATOM 65 O SER A 13 -4.597 2.742 6.760 1.00 0.00 O ATOM 66 CB SER A 13 -1.936 4.140 5.493 1.00 0.00 C ATOM 67 OG SER A 13 -2.288 4.841 6.682 1.00 0.00 O ATOM 0 H SER A 13 -2.650 2.670 3.323 1.00 0.00 H new ATOM 0 HA SER A 13 -2.183 2.140 6.199 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.854 4.017 5.452 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.223 4.733 4.625 1.00 0.00 H new ATOM 0 HG SER A 13 -1.838 5.711 6.694 1.00 0.00 H new ATOM 73 N LYS A 14 -4.818 3.192 4.555 1.00 0.00 N ATOM 74 CA LYS A 14 -6.262 3.350 4.619 1.00 0.00 C ATOM 75 C LYS A 14 -6.597 4.742 5.159 1.00 0.00 C ATOM 76 O LYS A 14 -7.414 5.456 4.581 1.00 0.00 O ATOM 77 CB LYS A 14 -6.890 2.211 5.426 1.00 0.00 C ATOM 78 CG LYS A 14 -8.367 2.035 5.068 1.00 0.00 C ATOM 79 CD LYS A 14 -8.800 0.577 5.230 1.00 0.00 C ATOM 80 CE LYS A 14 -9.850 0.198 4.183 1.00 0.00 C ATOM 81 NZ LYS A 14 -11.117 -0.195 4.840 1.00 0.00 N ATOM 0 H LYS A 14 -4.415 3.323 3.627 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.696 3.282 3.621 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.352 1.283 5.232 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -6.793 2.419 6.492 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.978 2.673 5.707 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.537 2.357 4.040 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.933 -0.077 5.134 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.206 0.423 6.230 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -10.026 1.040 3.514 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.481 -0.624 3.570 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.819 -0.449 4.116 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -10.947 -1.013 5.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.476 0.600 5.406 1.00 0.00 H new ATOM 95 N SER A 15 -5.945 5.088 6.260 1.00 0.00 N ATOM 96 CA SER A 15 -6.162 6.382 6.883 1.00 0.00 C ATOM 97 C SER A 15 -6.506 7.424 5.818 1.00 0.00 C ATOM 98 O SER A 15 -7.411 8.235 6.008 1.00 0.00 O ATOM 99 CB SER A 15 -4.932 6.823 7.679 1.00 0.00 C ATOM 100 OG SER A 15 -5.274 7.707 8.743 1.00 0.00 O ATOM 0 H SER A 15 -5.266 4.494 6.736 1.00 0.00 H new ATOM 0 HA SER A 15 -6.998 6.292 7.577 1.00 0.00 H new ATOM 0 HB2 SER A 15 -4.429 5.945 8.084 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.225 7.316 7.011 1.00 0.00 H new ATOM 0 HG SER A 15 -4.462 7.964 9.228 1.00 0.00 H new ATOM 106 N GLY A 16 -5.765 7.371 4.721 1.00 0.00 N ATOM 107 CA GLY A 16 -5.981 8.300 3.625 1.00 0.00 C ATOM 108 C GLY A 16 -4.790 8.298 2.663 1.00 0.00 C ATOM 109 O GLY A 16 -3.774 8.941 2.927 1.00 0.00 O ATOM 0 H GLY A 16 -5.014 6.698 4.568 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.889 8.028 3.086 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.133 9.305 4.019 1.00 0.00 H new ATOM 113 N THR A 17 -4.955 7.572 1.569 1.00 0.00 N ATOM 114 CA THR A 17 -3.908 7.479 0.566 1.00 0.00 C ATOM 115 C THR A 17 -2.815 6.513 1.025 1.00 0.00 C ATOM 116 O THR A 17 -2.565 6.374 2.222 1.00 0.00 O ATOM 117 CB THR A 17 -3.392 8.893 0.289 1.00 0.00 C ATOM 118 OG1 THR A 17 -3.257 8.941 -1.129 1.00 0.00 O ATOM 119 CG2 THR A 17 -1.970 9.109 0.807 1.00 0.00 C ATOM 0 H THR A 17 -5.799 7.041 1.354 1.00 0.00 H new ATOM 0 HA THR A 17 -4.290 7.068 -0.368 1.00 0.00 H new ATOM 0 HB THR A 17 -4.060 9.620 0.750 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.929 9.825 -1.397 1.00 0.00 H new ATOM 0 HG21 THR A 17 -1.653 10.128 0.585 1.00 0.00 H new ATOM 0 HG22 THR A 17 -1.947 8.949 1.885 1.00 0.00 H new ATOM 0 HG23 THR A 17 -1.295 8.405 0.321 1.00 0.00 H new ATOM 127 N CYS A 18 -2.189 5.870 0.050 1.00 0.00 N ATOM 128 CA CYS A 18 -1.128 4.921 0.340 1.00 0.00 C ATOM 129 C CYS A 18 -0.103 5.607 1.245 1.00 0.00 C ATOM 130 O CYS A 18 -0.066 6.833 1.328 1.00 0.00 O ATOM 131 CB CYS A 18 -0.487 4.381 -0.940 1.00 0.00 C ATOM 132 SG CYS A 18 1.334 4.208 -0.873 1.00 0.00 S ATOM 0 H CYS A 18 -2.396 5.988 -0.942 1.00 0.00 H new ATOM 0 HA CYS A 18 -1.543 4.054 0.855 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.922 3.407 -1.165 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -0.745 5.044 -1.766 1.00 0.00 H new ATOM 137 N ASN A 19 0.703 4.786 1.902 1.00 0.00 N ATOM 138 CA ASN A 19 1.725 5.299 2.798 1.00 0.00 C ATOM 139 C ASN A 19 2.859 4.278 2.908 1.00 0.00 C ATOM 140 O ASN A 19 3.190 3.785 3.984 1.00 0.00 O ATOM 141 CB ASN A 19 1.161 5.531 4.202 1.00 0.00 C ATOM 142 CG ASN A 19 2.012 6.541 4.974 1.00 0.00 C ATOM 143 OD1 ASN A 19 2.882 6.191 5.754 1.00 0.00 O ATOM 144 ND2 ASN A 19 1.712 7.811 4.714 1.00 0.00 N ATOM 0 H ASN A 19 0.669 3.769 1.832 1.00 0.00 H new ATOM 0 HA ASN A 19 2.085 6.245 2.393 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.135 5.893 4.131 1.00 0.00 H new ATOM 0 HB3 ASN A 19 1.128 4.587 4.745 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.223 8.561 5.179 1.00 0.00 H new ATOM 0 HD22 ASN A 19 0.971 8.034 4.049 1.00 0.00 H new ATOM 151 N CYS A 20 3.455 3.970 1.753 1.00 0.00 N ATOM 152 CA CYS A 20 4.550 3.024 1.682 1.00 0.00 C ATOM 153 C CYS A 20 5.874 3.769 1.748 1.00 0.00 C ATOM 154 O CYS A 20 6.841 3.313 1.140 1.00 0.00 O ATOM 155 CB CYS A 20 4.443 2.220 0.390 1.00 0.00 C ATOM 156 SG CYS A 20 3.088 1.031 0.555 1.00 0.00 S ATOM 0 H CYS A 20 3.189 4.370 0.853 1.00 0.00 H new ATOM 0 HA CYS A 20 4.500 2.336 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.261 2.885 -0.454 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.380 1.700 0.190 1.00 0.00 H new ATOM 161 N GLY A 21 5.897 4.880 2.469 1.00 0.00 N ATOM 162 CA GLY A 21 7.114 5.665 2.594 1.00 0.00 C ATOM 163 C GLY A 21 8.040 5.074 3.658 1.00 0.00 C ATOM 164 O GLY A 21 9.115 4.570 3.339 1.00 0.00 O ATOM 0 H GLY A 21 5.093 5.255 2.972 1.00 0.00 H new ATOM 0 HA2 GLY A 21 7.630 5.697 1.635 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.863 6.693 2.856 1.00 0.00 H new ATOM 168 N GLY A 22 7.591 5.158 4.902 1.00 0.00 N ATOM 169 CA GLY A 22 8.366 4.638 6.015 1.00 0.00 C ATOM 170 C GLY A 22 8.815 3.199 5.745 1.00 0.00 C ATOM 171 O GLY A 22 9.984 2.957 5.447 1.00 0.00 O ATOM 0 H GLY A 22 6.699 5.579 5.163 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.238 5.270 6.182 1.00 0.00 H new ATOM 0 HA3 GLY A 22 7.769 4.672 6.926 1.00 0.00 H new ATOM 175 N SER A 23 7.865 2.285 5.860 1.00 0.00 N ATOM 176 CA SER A 23 8.147 0.878 5.633 1.00 0.00 C ATOM 177 C SER A 23 6.855 0.132 5.295 1.00 0.00 C ATOM 178 O SER A 23 5.876 0.212 6.035 1.00 0.00 O ATOM 179 CB SER A 23 8.822 0.247 6.853 1.00 0.00 C ATOM 180 OG SER A 23 8.115 -0.898 7.321 1.00 0.00 O ATOM 0 H SER A 23 6.897 2.491 6.108 1.00 0.00 H new ATOM 0 HA SER A 23 8.834 0.799 4.791 1.00 0.00 H new ATOM 0 HB2 SER A 23 9.843 -0.037 6.596 1.00 0.00 H new ATOM 0 HB3 SER A 23 8.888 0.985 7.653 1.00 0.00 H new ATOM 0 HG SER A 23 8.578 -1.273 8.099 1.00 0.00 H new ATOM 186 N CYS A 24 6.893 -0.576 4.176 1.00 0.00 N ATOM 187 CA CYS A 24 5.738 -1.336 3.731 1.00 0.00 C ATOM 188 C CYS A 24 5.429 -2.403 4.784 1.00 0.00 C ATOM 189 O CYS A 24 6.337 -3.054 5.297 1.00 0.00 O ATOM 190 CB CYS A 24 5.962 -1.949 2.347 1.00 0.00 C ATOM 191 SG CYS A 24 4.438 -2.502 1.497 1.00 0.00 S ATOM 0 H CYS A 24 7.706 -0.639 3.564 1.00 0.00 H new ATOM 0 HA CYS A 24 4.881 -0.670 3.627 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.467 -1.216 1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 24 6.635 -2.801 2.447 1.00 0.00 H new ATOM 196 N THR A 25 4.144 -2.547 5.075 1.00 0.00 N ATOM 197 CA THR A 25 3.705 -3.523 6.058 1.00 0.00 C ATOM 198 C THR A 25 2.634 -4.438 5.460 1.00 0.00 C ATOM 199 O THR A 25 2.636 -5.643 5.706 1.00 0.00 O ATOM 200 CB THR A 25 3.231 -2.763 7.299 1.00 0.00 C ATOM 201 OG1 THR A 25 3.063 -3.779 8.284 1.00 0.00 O ATOM 202 CG2 THR A 25 1.829 -2.177 7.126 1.00 0.00 C ATOM 0 H THR A 25 3.393 -2.004 4.648 1.00 0.00 H new ATOM 0 HA THR A 25 4.522 -4.181 6.354 1.00 0.00 H new ATOM 0 HB THR A 25 3.934 -1.961 7.525 1.00 0.00 H new ATOM 0 HG1 THR A 25 2.758 -3.374 9.123 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.541 -1.648 8.035 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.826 -1.483 6.286 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.119 -2.982 6.934 1.00 0.00 H new ATOM 210 N CYS A 26 1.748 -3.829 4.686 1.00 0.00 N ATOM 211 CA CYS A 26 0.674 -4.575 4.050 1.00 0.00 C ATOM 212 C CYS A 26 1.290 -5.751 3.289 1.00 0.00 C ATOM 213 O CYS A 26 2.510 -5.840 3.161 1.00 0.00 O ATOM 214 CB CYS A 26 -0.169 -3.683 3.137 1.00 0.00 C ATOM 215 SG CYS A 26 0.770 -2.390 2.246 1.00 0.00 S ATOM 0 H CYS A 26 1.751 -2.829 4.485 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.009 -4.954 4.810 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.677 -4.312 2.406 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.943 -3.203 3.736 1.00 0.00 H new ATOM 220 N THR A 27 0.419 -6.622 2.803 1.00 0.00 N ATOM 221 CA THR A 27 0.860 -7.787 2.058 1.00 0.00 C ATOM 222 C THR A 27 0.324 -7.741 0.626 1.00 0.00 C ATOM 223 O THR A 27 -0.747 -7.187 0.379 1.00 0.00 O ATOM 224 CB THR A 27 0.426 -9.034 2.829 1.00 0.00 C ATOM 225 OG1 THR A 27 1.191 -10.087 2.248 1.00 0.00 O ATOM 226 CG2 THR A 27 -1.023 -9.426 2.541 1.00 0.00 C ATOM 0 H THR A 27 -0.592 -6.544 2.911 1.00 0.00 H new ATOM 0 HA THR A 27 1.946 -7.807 1.964 1.00 0.00 H new ATOM 0 HB THR A 27 0.550 -8.859 3.898 1.00 0.00 H new ATOM 0 HG1 THR A 27 0.972 -10.933 2.691 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.280 -10.317 3.114 1.00 0.00 H new ATOM 0 HG22 THR A 27 -1.685 -8.608 2.826 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.139 -9.632 1.477 1.00 0.00 H new ATOM 234 N ASN A 28 1.092 -8.329 -0.279 1.00 0.00 N ATOM 235 CA ASN A 28 0.706 -8.361 -1.679 1.00 0.00 C ATOM 236 C ASN A 28 0.515 -6.930 -2.186 1.00 0.00 C ATOM 237 O ASN A 28 -0.523 -6.568 -2.733 1.00 0.00 O ATOM 238 CB ASN A 28 -0.614 -9.112 -1.870 1.00 0.00 C ATOM 239 CG ASN A 28 -0.387 -10.625 -1.889 1.00 0.00 C ATOM 240 OD1 ASN A 28 -0.390 -11.187 -0.684 1.00 0.00 O flip ATOM 241 ND2 ASN A 28 -0.220 -11.240 -2.930 1.00 0.00 N flip ATOM 0 H ASN A 28 1.979 -8.787 -0.070 1.00 0.00 H new ATOM 0 HA ASN A 28 1.494 -8.871 -2.233 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -1.303 -8.854 -1.065 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.083 -8.799 -2.803 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.230 -10.745 -3.822 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.071 -12.249 -2.908 1.00 0.00 H new ATOM 248 N CYS A 29 1.553 -6.117 -1.985 1.00 0.00 N ATOM 249 CA CYS A 29 1.536 -4.729 -2.404 1.00 0.00 C ATOM 250 C CYS A 29 2.200 -4.602 -3.767 1.00 0.00 C ATOM 251 O CYS A 29 2.783 -5.578 -4.237 1.00 0.00 O ATOM 252 CB CYS A 29 2.257 -3.874 -1.367 1.00 0.00 C ATOM 253 SG CYS A 29 1.688 -2.164 -1.527 1.00 0.00 S ATOM 0 H CYS A 29 2.419 -6.406 -1.530 1.00 0.00 H new ATOM 0 HA CYS A 29 0.507 -4.379 -2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.055 -4.247 -0.363 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.335 -3.929 -1.516 1.00 0.00 H new ATOM 258 N SER A 30 2.103 -3.425 -4.369 1.00 0.00 N ATOM 259 CA SER A 30 2.702 -3.200 -5.673 1.00 0.00 C ATOM 260 C SER A 30 2.597 -1.721 -6.049 1.00 0.00 C ATOM 261 O SER A 30 1.983 -1.375 -7.056 1.00 0.00 O ATOM 262 CB SER A 30 2.035 -4.068 -6.743 1.00 0.00 C ATOM 263 OG SER A 30 2.739 -4.024 -7.982 1.00 0.00 O ATOM 0 H SER A 30 1.618 -2.617 -3.977 1.00 0.00 H new ATOM 0 HA SER A 30 3.754 -3.481 -5.619 1.00 0.00 H new ATOM 0 HB2 SER A 30 1.982 -5.099 -6.392 1.00 0.00 H new ATOM 0 HB3 SER A 30 1.010 -3.731 -6.896 1.00 0.00 H new ATOM 0 HG SER A 30 2.742 -3.106 -8.324 1.00 0.00 H new ATOM 269 N CYS A 31 3.207 -0.887 -5.218 1.00 0.00 N ATOM 270 CA CYS A 31 3.190 0.546 -5.451 1.00 0.00 C ATOM 271 C CYS A 31 4.461 0.925 -6.215 1.00 0.00 C ATOM 272 O CYS A 31 4.502 0.837 -7.441 1.00 0.00 O ATOM 273 CB CYS A 31 3.057 1.330 -4.144 1.00 0.00 C ATOM 274 SG CYS A 31 1.429 1.177 -3.320 1.00 0.00 S ATOM 0 H CYS A 31 3.716 -1.177 -4.383 1.00 0.00 H new ATOM 0 HA CYS A 31 2.316 0.809 -6.048 1.00 0.00 H new ATOM 0 HB2 CYS A 31 3.831 0.993 -3.454 1.00 0.00 H new ATOM 0 HB3 CYS A 31 3.248 2.384 -4.348 1.00 0.00 H new ATOM 279 N LYS A 32 5.468 1.337 -5.459 1.00 0.00 N ATOM 280 CA LYS A 32 6.736 1.729 -6.049 1.00 0.00 C ATOM 281 C LYS A 32 7.729 2.068 -4.936 1.00 0.00 C ATOM 282 O LYS A 32 8.916 1.765 -5.045 1.00 0.00 O ATOM 283 CB LYS A 32 6.531 2.862 -7.056 1.00 0.00 C ATOM 284 CG LYS A 32 7.640 2.867 -8.110 1.00 0.00 C ATOM 285 CD LYS A 32 7.054 2.819 -9.523 1.00 0.00 C ATOM 286 CE LYS A 32 6.696 4.223 -10.014 1.00 0.00 C ATOM 287 NZ LYS A 32 7.350 4.502 -11.312 1.00 0.00 N ATOM 0 H LYS A 32 5.431 1.408 -4.442 1.00 0.00 H new ATOM 0 HA LYS A 32 7.163 0.902 -6.617 1.00 0.00 H new ATOM 0 HB2 LYS A 32 5.562 2.750 -7.543 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.516 3.819 -6.534 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.251 3.763 -7.996 1.00 0.00 H new ATOM 0 HG3 LYS A 32 8.297 2.011 -7.956 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.773 2.364 -10.204 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.165 2.189 -9.531 1.00 0.00 H new ATOM 0 HE2 LYS A 32 5.615 4.313 -10.118 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.008 4.963 -9.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 7.096 5.459 -11.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.382 4.436 -11.202 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 7.032 3.807 -12.017 1.00 0.00 H new ATOM 301 N SER A 33 7.207 2.694 -3.891 1.00 0.00 N ATOM 302 CA SER A 33 8.032 3.077 -2.759 1.00 0.00 C ATOM 303 C SER A 33 8.407 1.839 -1.941 1.00 0.00 C ATOM 304 O SER A 33 9.107 1.945 -0.934 1.00 0.00 O ATOM 305 CB SER A 33 7.315 4.099 -1.875 1.00 0.00 C ATOM 306 OG SER A 33 7.635 5.438 -2.242 1.00 0.00 O ATOM 0 H SER A 33 6.222 2.945 -3.805 1.00 0.00 H new ATOM 0 HA SER A 33 8.941 3.541 -3.141 1.00 0.00 H new ATOM 0 HB2 SER A 33 6.238 3.950 -1.949 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.589 3.933 -0.833 1.00 0.00 H new ATOM 0 HG SER A 33 7.157 6.061 -1.656 1.00 0.00 H new ATOM 312 N CYS A 34 7.925 0.695 -2.404 1.00 0.00 N ATOM 313 CA CYS A 34 8.201 -0.560 -1.728 1.00 0.00 C ATOM 314 C CYS A 34 8.738 -1.554 -2.760 1.00 0.00 C ATOM 315 O CYS A 34 9.746 -2.217 -2.524 1.00 0.00 O ATOM 316 CB CYS A 34 6.964 -1.099 -1.008 1.00 0.00 C ATOM 317 SG CYS A 34 5.430 -1.094 -2.008 1.00 0.00 S ATOM 0 H CYS A 34 7.345 0.612 -3.239 1.00 0.00 H new ATOM 0 HA CYS A 34 8.951 -0.401 -0.953 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.166 -2.120 -0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.797 -0.506 -0.109 1.00 0.00 H new ATOM 322 N LYS A 35 8.040 -1.626 -3.885 1.00 0.00 N ATOM 323 CA LYS A 35 8.434 -2.527 -4.954 1.00 0.00 C ATOM 324 C LYS A 35 9.546 -1.876 -5.780 1.00 0.00 C ATOM 325 O LYS A 35 9.441 -1.781 -7.002 1.00 0.00 O ATOM 326 CB LYS A 35 7.216 -2.942 -5.782 1.00 0.00 C ATOM 327 CG LYS A 35 7.461 -4.274 -6.491 1.00 0.00 C ATOM 328 CD LYS A 35 6.153 -4.860 -7.027 1.00 0.00 C ATOM 329 CE LYS A 35 5.854 -4.337 -8.432 1.00 0.00 C ATOM 330 NZ LYS A 35 6.886 -4.799 -9.389 1.00 0.00 N ATOM 0 H LYS A 35 7.204 -1.075 -4.079 1.00 0.00 H new ATOM 0 HA LYS A 35 8.841 -3.451 -4.543 1.00 0.00 H new ATOM 0 HB2 LYS A 35 6.343 -3.026 -5.134 1.00 0.00 H new ATOM 0 HB3 LYS A 35 6.993 -2.170 -6.518 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.162 -4.129 -7.313 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.923 -4.979 -5.799 1.00 0.00 H new ATOM 0 HD2 LYS A 35 6.219 -5.948 -7.046 1.00 0.00 H new ATOM 0 HD3 LYS A 35 5.333 -4.602 -6.357 1.00 0.00 H new ATOM 0 HE2 LYS A 35 4.871 -4.682 -8.753 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.821 -3.248 -8.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.467 -4.883 -10.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 7.667 -4.113 -9.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.249 -5.726 -9.088 1.00 0.00 H new TER 344 LYS A 35 HETATM 345 CD CD A 101 1.324 1.670 -1.101 1.00 0.00 CD HETATM 346 CD CD A 102 3.840 -1.282 -0.359 1.00 0.00 CD HETATM 347 CD CD A 103 -0.141 -1.683 0.254 1.00 0.00 CD