USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 148 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 10 CYS SG : rot -93:sc= 0.367 USER MOD Set 1.2: A 12 CYS SG : rot 166:sc= -1.05 USER MOD Set 1.3: A 18 CYS SG : rot -45:sc= 0.413 USER MOD Set 1.4: A 20 CYS SG : rot 40:sc= 0.87 USER MOD Set 1.5: A 24 CYS SG : rot 23:sc= 0.00574 USER MOD Set 1.6: A 26 CYS SG : rot 106:sc= 0.307 USER MOD Set 1.7: A 29 CYS SG : rot -137:sc= 0.384 USER MOD Set 1.8: A 31 CYS SG : rot 180:sc= 0 USER MOD Set 1.9: A 34 CYS SG : rot -53:sc= -1.7 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= -0.991 K(o=-0.99,f=-1.6!) 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= -0.0435 K(o=-0.043,f=-0.75) USER MOD Single : A 30 SER OG : rot -55:sc=0.000743 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 27 N CYS A 10 -4.611 -2.934 0.005 1.00 0.00 N ATOM 28 CA CYS A 10 -3.902 -2.388 1.148 1.00 0.00 C ATOM 29 C CYS A 10 -4.425 -0.972 1.406 1.00 0.00 C ATOM 30 O CYS A 10 -5.020 -0.356 0.525 1.00 0.00 O ATOM 31 CB CYS A 10 -2.387 -2.406 0.935 1.00 0.00 C ATOM 32 SG CYS A 10 -1.829 -1.729 -0.669 1.00 0.00 S ATOM 0 HA CYS A 10 -4.087 -3.009 2.025 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -1.915 -1.838 1.737 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -2.034 -3.434 1.022 1.00 0.00 H new ATOM 0 HG CYS A 10 -1.720 -2.694 -1.533 1.00 0.00 H new ATOM 37 N GLU A 11 -4.182 -0.499 2.621 1.00 0.00 N ATOM 38 CA GLU A 11 -4.622 0.831 3.006 1.00 0.00 C ATOM 39 C GLU A 11 -3.551 1.865 2.656 1.00 0.00 C ATOM 40 O GLU A 11 -3.161 2.699 3.470 1.00 0.00 O ATOM 41 CB GLU A 11 -4.969 0.884 4.495 1.00 0.00 C ATOM 42 CG GLU A 11 -6.467 0.662 4.718 1.00 0.00 C ATOM 43 CD GLU A 11 -6.764 0.351 6.186 1.00 0.00 C ATOM 44 OE1 GLU A 11 -6.000 0.857 7.038 1.00 0.00 O ATOM 45 OE2 GLU A 11 -7.746 -0.382 6.423 1.00 0.00 O ATOM 0 H GLU A 11 -3.687 -1.013 3.350 1.00 0.00 H new ATOM 0 HA GLU A 11 -5.527 1.070 2.447 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -4.401 0.124 5.032 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -4.676 1.850 4.906 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -7.019 1.551 4.412 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -6.813 -0.160 4.091 1.00 0.00 H new ATOM 52 N CYS A 12 -3.079 1.789 1.410 1.00 0.00 N ATOM 53 CA CYS A 12 -2.062 2.697 0.917 1.00 0.00 C ATOM 54 C CYS A 12 -2.722 3.949 0.358 1.00 0.00 C ATOM 55 O CYS A 12 -2.337 5.048 0.751 1.00 0.00 O ATOM 56 CB CYS A 12 -1.232 1.997 -0.156 1.00 0.00 C ATOM 57 SG CYS A 12 0.253 1.310 0.617 1.00 0.00 S ATOM 0 H CYS A 12 -3.393 1.100 0.726 1.00 0.00 H new ATOM 0 HA CYS A 12 -1.401 2.990 1.733 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.814 1.205 -0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -0.958 2.701 -0.941 1.00 0.00 H new ATOM 0 HG CYS A 12 0.814 0.465 -0.196 1.00 0.00 H new ATOM 62 N SER A 13 -3.687 3.765 -0.532 1.00 0.00 N ATOM 63 CA SER A 13 -4.381 4.895 -1.127 1.00 0.00 C ATOM 64 C SER A 13 -5.767 5.049 -0.496 1.00 0.00 C ATOM 65 O SER A 13 -6.267 6.163 -0.353 1.00 0.00 O ATOM 66 CB SER A 13 -4.502 4.731 -2.643 1.00 0.00 C ATOM 67 OG SER A 13 -4.374 5.975 -3.327 1.00 0.00 O ATOM 0 H SER A 13 -4.004 2.851 -0.855 1.00 0.00 H new ATOM 0 HA SER A 13 -3.799 5.796 -0.932 1.00 0.00 H new ATOM 0 HB2 SER A 13 -3.734 4.043 -2.996 1.00 0.00 H new ATOM 0 HB3 SER A 13 -5.466 4.283 -2.883 1.00 0.00 H new ATOM 0 HG SER A 13 -4.455 5.827 -4.292 1.00 0.00 H new ATOM 73 N LYS A 14 -6.347 3.914 -0.136 1.00 0.00 N ATOM 74 CA LYS A 14 -7.665 3.908 0.475 1.00 0.00 C ATOM 75 C LYS A 14 -7.656 4.821 1.703 1.00 0.00 C ATOM 76 O LYS A 14 -8.367 5.825 1.740 1.00 0.00 O ATOM 77 CB LYS A 14 -8.110 2.477 0.777 1.00 0.00 C ATOM 78 CG LYS A 14 -9.602 2.424 1.109 1.00 0.00 C ATOM 79 CD LYS A 14 -9.840 1.769 2.472 1.00 0.00 C ATOM 80 CE LYS A 14 -9.841 2.815 3.589 1.00 0.00 C ATOM 81 NZ LYS A 14 -11.194 3.394 3.755 1.00 0.00 N ATOM 0 H LYS A 14 -5.928 2.992 -0.256 1.00 0.00 H new ATOM 0 HA LYS A 14 -8.407 4.308 -0.216 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -7.902 1.839 -0.082 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.534 2.082 1.614 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.014 3.433 1.110 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -10.130 1.865 0.336 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.793 1.239 2.464 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.065 1.027 2.664 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.517 2.358 4.524 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.127 3.605 3.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.178 4.102 4.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.489 3.848 2.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.867 2.639 3.998 1.00 0.00 H new ATOM 95 N SER A 15 -6.844 4.441 2.678 1.00 0.00 N ATOM 96 CA SER A 15 -6.735 5.213 3.904 1.00 0.00 C ATOM 97 C SER A 15 -6.681 6.706 3.580 1.00 0.00 C ATOM 98 O SER A 15 -7.468 7.489 4.108 1.00 0.00 O ATOM 99 CB SER A 15 -5.499 4.800 4.705 1.00 0.00 C ATOM 100 OG SER A 15 -5.153 5.768 5.692 1.00 0.00 O ATOM 0 H SER A 15 -6.255 3.609 2.644 1.00 0.00 H new ATOM 0 HA SER A 15 -7.616 5.012 4.514 1.00 0.00 H new ATOM 0 HB2 SER A 15 -5.684 3.840 5.188 1.00 0.00 H new ATOM 0 HB3 SER A 15 -4.658 4.658 4.026 1.00 0.00 H new ATOM 0 HG SER A 15 -4.360 5.466 6.182 1.00 0.00 H new ATOM 106 N GLY A 16 -5.743 7.057 2.710 1.00 0.00 N ATOM 107 CA GLY A 16 -5.577 8.443 2.309 1.00 0.00 C ATOM 108 C GLY A 16 -4.095 8.798 2.161 1.00 0.00 C ATOM 109 O GLY A 16 -3.695 9.417 1.177 1.00 0.00 O ATOM 0 H GLY A 16 -5.092 6.405 2.273 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -6.092 8.616 1.364 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -6.039 9.097 3.048 1.00 0.00 H new ATOM 113 N THR A 17 -3.321 8.389 3.156 1.00 0.00 N ATOM 114 CA THR A 17 -1.892 8.654 3.150 1.00 0.00 C ATOM 115 C THR A 17 -1.106 7.346 3.259 1.00 0.00 C ATOM 116 O THR A 17 -0.970 6.789 4.348 1.00 0.00 O ATOM 117 CB THR A 17 -1.590 9.641 4.278 1.00 0.00 C ATOM 118 OG1 THR A 17 -1.987 10.905 3.751 1.00 0.00 O ATOM 119 CG2 THR A 17 -0.089 9.800 4.532 1.00 0.00 C ATOM 0 H THR A 17 -3.656 7.876 3.971 1.00 0.00 H new ATOM 0 HA THR A 17 -1.578 9.107 2.210 1.00 0.00 H new ATOM 0 HB THR A 17 -2.080 9.306 5.192 1.00 0.00 H new ATOM 0 HG1 THR A 17 -1.827 11.603 4.420 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.070 10.512 5.342 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.338 8.836 4.807 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.396 10.166 3.627 1.00 0.00 H new ATOM 127 N CYS A 18 -0.608 6.894 2.117 1.00 0.00 N ATOM 128 CA CYS A 18 0.162 5.663 2.071 1.00 0.00 C ATOM 129 C CYS A 18 1.173 5.684 3.220 1.00 0.00 C ATOM 130 O CYS A 18 2.114 6.477 3.206 1.00 0.00 O ATOM 131 CB CYS A 18 0.842 5.471 0.714 1.00 0.00 C ATOM 132 SG CYS A 18 2.542 4.800 0.797 1.00 0.00 S ATOM 0 H CYS A 18 -0.723 7.359 1.216 1.00 0.00 H new ATOM 0 HA CYS A 18 -0.505 4.810 2.192 1.00 0.00 H new ATOM 0 HB2 CYS A 18 0.231 4.801 0.109 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.870 6.431 0.198 1.00 0.00 H new ATOM 0 HG CYS A 18 3.207 5.416 1.729 1.00 0.00 H new ATOM 137 N ASN A 19 0.943 4.807 4.185 1.00 0.00 N ATOM 138 CA ASN A 19 1.822 4.716 5.338 1.00 0.00 C ATOM 139 C ASN A 19 2.787 3.544 5.147 1.00 0.00 C ATOM 140 O ASN A 19 3.277 2.943 6.099 1.00 0.00 O ATOM 141 CB ASN A 19 1.027 4.469 6.620 1.00 0.00 C ATOM 142 CG ASN A 19 1.938 4.511 7.848 1.00 0.00 C ATOM 143 OD1 ASN A 19 2.353 3.494 8.380 1.00 0.00 O ATOM 144 ND2 ASN A 19 2.224 5.740 8.268 1.00 0.00 N ATOM 0 H ASN A 19 0.160 4.153 4.192 1.00 0.00 H new ATOM 0 HA ASN A 19 2.361 5.659 5.425 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.245 5.222 6.717 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.531 3.500 6.564 1.00 0.00 H new ATOM 0 HD21 ASN A 19 2.824 5.874 9.082 1.00 0.00 H new ATOM 0 HD22 ASN A 19 1.843 6.548 7.776 1.00 0.00 H new ATOM 151 N CYS A 20 3.052 3.231 3.876 1.00 0.00 N ATOM 152 CA CYS A 20 3.947 2.148 3.521 1.00 0.00 C ATOM 153 C CYS A 20 5.260 2.719 3.008 1.00 0.00 C ATOM 154 O CYS A 20 6.193 1.950 2.783 1.00 0.00 O ATOM 155 CB CYS A 20 3.288 1.270 2.462 1.00 0.00 C ATOM 156 SG CYS A 20 4.291 1.320 0.956 1.00 0.00 S ATOM 0 H CYS A 20 2.652 3.722 3.077 1.00 0.00 H new ATOM 0 HA CYS A 20 4.155 1.537 4.399 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.200 0.245 2.823 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.278 1.623 2.255 1.00 0.00 H new ATOM 0 HG CYS A 20 5.551 1.289 1.273 1.00 0.00 H new ATOM 161 N GLY A 21 5.312 4.032 2.835 1.00 0.00 N ATOM 162 CA GLY A 21 6.519 4.676 2.348 1.00 0.00 C ATOM 163 C GLY A 21 7.768 4.021 2.941 1.00 0.00 C ATOM 164 O GLY A 21 8.721 3.725 2.221 1.00 0.00 O ATOM 0 H GLY A 21 4.537 4.667 3.024 1.00 0.00 H new ATOM 0 HA2 GLY A 21 6.554 4.616 1.260 1.00 0.00 H new ATOM 0 HA3 GLY A 21 6.501 5.734 2.608 1.00 0.00 H new ATOM 168 N GLY A 22 7.723 3.812 4.249 1.00 0.00 N ATOM 169 CA GLY A 22 8.838 3.196 4.948 1.00 0.00 C ATOM 170 C GLY A 22 8.547 1.728 5.259 1.00 0.00 C ATOM 171 O GLY A 22 8.869 0.844 4.464 1.00 0.00 O ATOM 0 H GLY A 22 6.931 4.059 4.843 1.00 0.00 H new ATOM 0 HA2 GLY A 22 9.739 3.271 4.339 1.00 0.00 H new ATOM 0 HA3 GLY A 22 9.034 3.736 5.875 1.00 0.00 H new ATOM 175 N SER A 23 7.941 1.508 6.417 1.00 0.00 N ATOM 176 CA SER A 23 7.604 0.161 6.843 1.00 0.00 C ATOM 177 C SER A 23 6.440 -0.374 6.007 1.00 0.00 C ATOM 178 O SER A 23 5.304 0.077 6.155 1.00 0.00 O ATOM 179 CB SER A 23 7.250 0.125 8.330 1.00 0.00 C ATOM 180 OG SER A 23 8.173 -0.658 9.081 1.00 0.00 O ATOM 0 H SER A 23 7.675 2.242 7.074 1.00 0.00 H new ATOM 0 HA SER A 23 8.476 -0.475 6.691 1.00 0.00 H new ATOM 0 HB2 SER A 23 7.233 1.142 8.723 1.00 0.00 H new ATOM 0 HB3 SER A 23 6.246 -0.281 8.454 1.00 0.00 H new ATOM 0 HG SER A 23 7.913 -0.654 10.026 1.00 0.00 H new ATOM 186 N CYS A 24 6.760 -1.331 5.148 1.00 0.00 N ATOM 187 CA CYS A 24 5.754 -1.933 4.289 1.00 0.00 C ATOM 188 C CYS A 24 5.435 -3.329 4.829 1.00 0.00 C ATOM 189 O CYS A 24 6.328 -4.043 5.281 1.00 0.00 O ATOM 190 CB CYS A 24 6.210 -1.977 2.829 1.00 0.00 C ATOM 191 SG CYS A 24 4.930 -2.521 1.640 1.00 0.00 S ATOM 0 H CYS A 24 7.702 -1.704 5.028 1.00 0.00 H new ATOM 0 HA CYS A 24 4.850 -1.324 4.301 1.00 0.00 H new ATOM 0 HB2 CYS A 24 6.555 -0.984 2.541 1.00 0.00 H new ATOM 0 HB3 CYS A 24 7.066 -2.647 2.751 1.00 0.00 H new ATOM 0 HG CYS A 24 3.751 -2.323 2.151 1.00 0.00 H new ATOM 196 N THR A 25 4.158 -3.675 4.763 1.00 0.00 N ATOM 197 CA THR A 25 3.709 -4.971 5.240 1.00 0.00 C ATOM 198 C THR A 25 2.730 -5.596 4.244 1.00 0.00 C ATOM 199 O THR A 25 2.791 -6.797 3.979 1.00 0.00 O ATOM 200 CB THR A 25 3.114 -4.783 6.638 1.00 0.00 C ATOM 201 OG1 THR A 25 2.182 -3.719 6.477 1.00 0.00 O ATOM 202 CG2 THR A 25 4.134 -4.235 7.638 1.00 0.00 C ATOM 0 H THR A 25 3.420 -3.080 4.386 1.00 0.00 H new ATOM 0 HA THR A 25 4.540 -5.672 5.317 1.00 0.00 H new ATOM 0 HB THR A 25 2.726 -5.735 6.999 1.00 0.00 H new ATOM 0 HG1 THR A 25 1.748 -3.532 7.335 1.00 0.00 H new ATOM 0 HG21 THR A 25 3.662 -4.120 8.614 1.00 0.00 H new ATOM 0 HG22 THR A 25 4.972 -4.928 7.720 1.00 0.00 H new ATOM 0 HG23 THR A 25 4.496 -3.266 7.294 1.00 0.00 H new ATOM 210 N CYS A 26 1.851 -4.756 3.719 1.00 0.00 N ATOM 211 CA CYS A 26 0.861 -5.212 2.758 1.00 0.00 C ATOM 212 C CYS A 26 1.577 -6.031 1.684 1.00 0.00 C ATOM 213 O CYS A 26 2.748 -5.795 1.396 1.00 0.00 O ATOM 214 CB CYS A 26 0.076 -4.042 2.158 1.00 0.00 C ATOM 215 SG CYS A 26 0.992 -2.459 2.090 1.00 0.00 S ATOM 0 H CYS A 26 1.803 -3.762 3.941 1.00 0.00 H new ATOM 0 HA CYS A 26 0.124 -5.839 3.259 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.234 -4.310 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.833 -3.895 2.742 1.00 0.00 H new ATOM 0 HG CYS A 26 1.342 -2.212 0.862 1.00 0.00 H new ATOM 220 N THR A 27 0.841 -6.976 1.118 1.00 0.00 N ATOM 221 CA THR A 27 1.392 -7.832 0.080 1.00 0.00 C ATOM 222 C THR A 27 0.942 -7.351 -1.301 1.00 0.00 C ATOM 223 O THR A 27 1.740 -7.307 -2.236 1.00 0.00 O ATOM 224 CB THR A 27 0.977 -9.274 0.387 1.00 0.00 C ATOM 225 OG1 THR A 27 2.204 -9.931 0.688 1.00 0.00 O ATOM 226 CG2 THR A 27 0.452 -10.007 -0.849 1.00 0.00 C ATOM 0 H THR A 27 -0.132 -7.168 1.358 1.00 0.00 H new ATOM 0 HA THR A 27 2.481 -7.788 0.066 1.00 0.00 H new ATOM 0 HB THR A 27 0.210 -9.275 1.161 1.00 0.00 H new ATOM 0 HG1 THR A 27 2.028 -10.871 0.901 1.00 0.00 H new ATOM 0 HG21 THR A 27 0.172 -11.025 -0.577 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.420 -9.483 -1.240 1.00 0.00 H new ATOM 0 HG23 THR A 27 1.230 -10.037 -1.612 1.00 0.00 H new ATOM 234 N ASN A 28 -0.334 -7.005 -1.386 1.00 0.00 N ATOM 235 CA ASN A 28 -0.899 -6.529 -2.637 1.00 0.00 C ATOM 236 C ASN A 28 -0.638 -5.028 -2.771 1.00 0.00 C ATOM 237 O ASN A 28 -1.551 -4.217 -2.902 1.00 0.00 O ATOM 238 CB ASN A 28 -2.411 -6.752 -2.679 1.00 0.00 C ATOM 239 CG ASN A 28 -2.743 -8.219 -2.962 1.00 0.00 C ATOM 240 OD1 ASN A 28 -2.101 -8.884 -3.759 1.00 0.00 O ATOM 241 ND2 ASN A 28 -3.777 -8.683 -2.268 1.00 0.00 N ATOM 0 H ASN A 28 -0.993 -7.045 -0.608 1.00 0.00 H new ATOM 0 HA ASN A 28 -0.431 -7.083 -3.451 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -2.853 -6.453 -1.728 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -2.854 -6.120 -3.449 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -4.078 -9.651 -2.386 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -4.270 -8.072 -1.617 1.00 0.00 H new ATOM 248 N CYS A 29 0.649 -4.674 -2.736 1.00 0.00 N ATOM 249 CA CYS A 29 1.068 -3.291 -2.852 1.00 0.00 C ATOM 250 C CYS A 29 1.368 -2.970 -4.308 1.00 0.00 C ATOM 251 O CYS A 29 1.270 -3.866 -5.145 1.00 0.00 O ATOM 252 CB CYS A 29 2.299 -3.058 -1.980 1.00 0.00 C ATOM 253 SG CYS A 29 2.290 -1.339 -1.410 1.00 0.00 S ATOM 0 H CYS A 29 1.417 -5.337 -2.627 1.00 0.00 H new ATOM 0 HA CYS A 29 0.270 -2.632 -2.510 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.293 -3.738 -1.128 1.00 0.00 H new ATOM 0 HB3 CYS A 29 3.207 -3.264 -2.546 1.00 0.00 H new ATOM 0 HG CYS A 29 3.490 -0.847 -1.496 1.00 0.00 H new ATOM 258 N SER A 30 1.721 -1.721 -4.583 1.00 0.00 N ATOM 259 CA SER A 30 2.027 -1.313 -5.943 1.00 0.00 C ATOM 260 C SER A 30 2.739 0.041 -5.934 1.00 0.00 C ATOM 261 O SER A 30 2.594 0.829 -6.868 1.00 0.00 O ATOM 262 CB SER A 30 0.759 -1.240 -6.795 1.00 0.00 C ATOM 263 OG SER A 30 1.041 -1.383 -8.185 1.00 0.00 O ATOM 0 H SER A 30 1.801 -0.980 -3.887 1.00 0.00 H new ATOM 0 HA SER A 30 2.686 -2.061 -6.385 1.00 0.00 H new ATOM 0 HB2 SER A 30 0.067 -2.022 -6.483 1.00 0.00 H new ATOM 0 HB3 SER A 30 0.261 -0.286 -6.622 1.00 0.00 H new ATOM 0 HG SER A 30 1.704 -0.714 -8.455 1.00 0.00 H new ATOM 269 N CYS A 31 3.492 0.272 -4.869 1.00 0.00 N ATOM 270 CA CYS A 31 4.228 1.517 -4.726 1.00 0.00 C ATOM 271 C CYS A 31 5.659 1.290 -5.213 1.00 0.00 C ATOM 272 O CYS A 31 6.229 0.219 -4.997 1.00 0.00 O ATOM 273 CB CYS A 31 4.189 2.035 -3.287 1.00 0.00 C ATOM 274 SG CYS A 31 2.517 2.428 -2.656 1.00 0.00 S ATOM 0 H CYS A 31 3.609 -0.383 -4.096 1.00 0.00 H new ATOM 0 HA CYS A 31 3.759 2.291 -5.334 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.642 1.288 -2.635 1.00 0.00 H new ATOM 0 HB3 CYS A 31 4.806 2.931 -3.222 1.00 0.00 H new ATOM 0 HG CYS A 31 2.605 2.854 -1.431 1.00 0.00 H new ATOM 279 N LYS A 32 6.200 2.310 -5.860 1.00 0.00 N ATOM 280 CA LYS A 32 7.555 2.234 -6.379 1.00 0.00 C ATOM 281 C LYS A 32 8.540 2.642 -5.282 1.00 0.00 C ATOM 282 O LYS A 32 9.591 2.021 -5.123 1.00 0.00 O ATOM 283 CB LYS A 32 7.686 3.060 -7.660 1.00 0.00 C ATOM 284 CG LYS A 32 6.815 2.482 -8.777 1.00 0.00 C ATOM 285 CD LYS A 32 7.644 2.213 -10.034 1.00 0.00 C ATOM 286 CE LYS A 32 7.814 0.711 -10.269 1.00 0.00 C ATOM 287 NZ LYS A 32 8.898 0.457 -11.244 1.00 0.00 N ATOM 0 H LYS A 32 5.725 3.195 -6.037 1.00 0.00 H new ATOM 0 HA LYS A 32 7.797 1.210 -6.662 1.00 0.00 H new ATOM 0 HB2 LYS A 32 7.394 4.092 -7.463 1.00 0.00 H new ATOM 0 HB3 LYS A 32 8.728 3.079 -7.980 1.00 0.00 H new ATOM 0 HG2 LYS A 32 6.350 1.556 -8.438 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.008 3.177 -9.011 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.159 2.667 -10.898 1.00 0.00 H new ATOM 0 HD3 LYS A 32 8.623 2.682 -9.935 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.041 0.213 -9.326 1.00 0.00 H new ATOM 0 HE3 LYS A 32 6.880 0.287 -10.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 8.999 -0.568 -11.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 8.666 0.916 -12.148 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.791 0.844 -10.879 1.00 0.00 H new ATOM 301 N SER A 33 8.168 3.684 -4.553 1.00 0.00 N ATOM 302 CA SER A 33 9.005 4.181 -3.474 1.00 0.00 C ATOM 303 C SER A 33 9.180 3.099 -2.405 1.00 0.00 C ATOM 304 O SER A 33 10.025 3.228 -1.521 1.00 0.00 O ATOM 305 CB SER A 33 8.413 5.448 -2.857 1.00 0.00 C ATOM 306 OG SER A 33 9.253 6.582 -3.054 1.00 0.00 O ATOM 0 H SER A 33 7.298 4.198 -4.689 1.00 0.00 H new ATOM 0 HA SER A 33 9.981 4.434 -3.887 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.434 5.642 -3.296 1.00 0.00 H new ATOM 0 HB3 SER A 33 8.258 5.293 -1.789 1.00 0.00 H new ATOM 0 HG SER A 33 8.838 7.371 -2.647 1.00 0.00 H new ATOM 312 N CYS A 34 8.367 2.060 -2.522 1.00 0.00 N ATOM 313 CA CYS A 34 8.421 0.959 -1.577 1.00 0.00 C ATOM 314 C CYS A 34 9.076 -0.238 -2.270 1.00 0.00 C ATOM 315 O CYS A 34 9.546 -1.162 -1.609 1.00 0.00 O ATOM 316 CB CYS A 34 7.033 0.612 -1.032 1.00 0.00 C ATOM 317 SG CYS A 34 6.162 -0.718 -1.939 1.00 0.00 S ATOM 0 H CYS A 34 7.667 1.958 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 34 9.018 1.249 -0.712 1.00 0.00 H new ATOM 0 HB2 CYS A 34 7.132 0.316 0.012 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.416 1.510 -1.051 1.00 0.00 H new ATOM 0 HG CYS A 34 6.132 -0.431 -3.207 1.00 0.00 H new ATOM 322 N LYS A 35 9.085 -0.182 -3.594 1.00 0.00 N ATOM 323 CA LYS A 35 9.675 -1.249 -4.384 1.00 0.00 C ATOM 324 C LYS A 35 10.616 -0.645 -5.429 1.00 0.00 C ATOM 325 O LYS A 35 10.535 -0.978 -6.609 1.00 0.00 O ATOM 326 CB LYS A 35 8.583 -2.139 -4.982 1.00 0.00 C ATOM 327 CG LYS A 35 7.870 -2.940 -3.891 1.00 0.00 C ATOM 328 CD LYS A 35 6.412 -3.205 -4.270 1.00 0.00 C ATOM 329 CE LYS A 35 6.276 -4.522 -5.039 1.00 0.00 C ATOM 330 NZ LYS A 35 6.204 -4.267 -6.495 1.00 0.00 N ATOM 0 H LYS A 35 8.693 0.586 -4.139 1.00 0.00 H new ATOM 0 HA LYS A 35 10.277 -1.902 -3.752 1.00 0.00 H new ATOM 0 HB2 LYS A 35 7.860 -1.524 -5.518 1.00 0.00 H new ATOM 0 HB3 LYS A 35 9.023 -2.821 -5.710 1.00 0.00 H new ATOM 0 HG2 LYS A 35 8.386 -3.887 -3.734 1.00 0.00 H new ATOM 0 HG3 LYS A 35 7.911 -2.394 -2.948 1.00 0.00 H new ATOM 0 HD2 LYS A 35 5.799 -3.241 -3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 35 6.036 -2.383 -4.879 1.00 0.00 H new ATOM 0 HE2 LYS A 35 7.126 -5.168 -4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 35 5.381 -5.050 -4.712 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 6.112 -5.171 -7.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 5.379 -3.668 -6.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 7.070 -3.783 -6.806 1.00 0.00 H new