USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 168 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 1 CYS N :NH3+ -166:sc= 1.03 (180deg=0.576) USER MOD Set 1.2: A 14 ASN : amide:sc= -5.06! C(o=-4!,f=-3.9!) USER MOD Single : A 2 LYS NZ :NH3+ -179:sc= -1.26! (180deg=-1.38!) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.126 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 21:sc= 0.336 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 83:sc= 1.04 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 71:sc= 0.178 USER MOD Single : A 22 SER OG : rot 180:sc= 0.0322 USER MOD Single : A 24 LYS NZ :NH3+ 161:sc= 0.934 (180deg=0.781) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -4.588 6.392 -6.118 1.00 0.00 N ATOM 2 CA CYS A 1 -3.932 5.540 -5.083 1.00 0.00 C ATOM 3 C CYS A 1 -3.851 6.288 -3.756 1.00 0.00 C ATOM 4 O CYS A 1 -4.321 7.400 -3.628 1.00 0.00 O ATOM 5 CB CYS A 1 -2.527 5.273 -5.612 1.00 0.00 C ATOM 6 SG CYS A 1 -1.758 6.841 -6.086 1.00 0.00 S ATOM 0 H1 CYS A 1 -4.852 5.805 -6.935 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.442 6.830 -5.717 1.00 0.00 H new ATOM 0 H3 CYS A 1 -3.929 7.136 -6.424 1.00 0.00 H new ATOM 0 HA CYS A 1 -4.488 4.619 -4.906 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -1.927 4.777 -4.849 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.570 4.602 -6.470 1.00 0.00 H new ATOM 13 N LYS A 2 -3.246 5.690 -2.769 1.00 0.00 N ATOM 14 CA LYS A 2 -3.125 6.378 -1.456 1.00 0.00 C ATOM 15 C LYS A 2 -1.845 7.222 -1.431 1.00 0.00 C ATOM 16 O LYS A 2 -1.794 8.294 -2.000 1.00 0.00 O ATOM 17 CB LYS A 2 -3.080 5.251 -0.425 1.00 0.00 C ATOM 18 CG LYS A 2 -4.326 4.379 -0.583 1.00 0.00 C ATOM 19 CD LYS A 2 -3.955 2.917 -0.340 1.00 0.00 C ATOM 20 CE LYS A 2 -3.456 2.757 1.095 1.00 0.00 C ATOM 21 NZ LYS A 2 -4.403 1.793 1.719 1.00 0.00 N ATOM 0 H LYS A 2 -2.832 4.759 -2.815 1.00 0.00 H new ATOM 0 HA LYS A 2 -3.949 7.062 -1.254 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -2.181 4.651 -0.563 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -3.036 5.664 0.583 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -5.095 4.693 0.123 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -4.743 4.499 -1.583 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.820 2.277 -0.510 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -3.183 2.604 -1.043 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -2.434 2.380 1.119 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -3.456 3.711 1.623 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -4.139 1.642 2.714 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -5.369 2.175 1.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -4.363 0.888 1.209 1.00 0.00 H new ATOM 35 N GLY A 3 -0.809 6.755 -0.788 1.00 0.00 N ATOM 36 CA GLY A 3 0.454 7.545 -0.749 1.00 0.00 C ATOM 37 C GLY A 3 1.389 6.963 0.308 1.00 0.00 C ATOM 38 O GLY A 3 0.974 6.633 1.400 1.00 0.00 O ATOM 0 H GLY A 3 -0.783 5.865 -0.290 1.00 0.00 H new ATOM 0 HA2 GLY A 3 0.937 7.527 -1.726 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.235 8.588 -0.521 1.00 0.00 H new ATOM 42 N THR A 4 2.651 6.838 -0.003 1.00 0.00 N ATOM 43 CA THR A 4 3.603 6.283 0.987 1.00 0.00 C ATOM 44 C THR A 4 3.344 6.902 2.357 1.00 0.00 C ATOM 45 O THR A 4 3.549 8.080 2.575 1.00 0.00 O ATOM 46 CB THR A 4 4.975 6.654 0.446 1.00 0.00 C ATOM 47 OG1 THR A 4 4.867 7.812 -0.373 1.00 0.00 O ATOM 48 CG2 THR A 4 5.504 5.484 -0.382 1.00 0.00 C ATOM 0 H THR A 4 3.059 7.098 -0.901 1.00 0.00 H new ATOM 0 HA THR A 4 3.509 5.205 1.120 1.00 0.00 H new ATOM 0 HB THR A 4 5.658 6.865 1.269 1.00 0.00 H new ATOM 0 HG1 THR A 4 5.752 8.051 -0.720 1.00 0.00 H new ATOM 0 HG21 THR A 4 6.488 5.734 -0.778 1.00 0.00 H new ATOM 0 HG22 THR A 4 5.581 4.598 0.248 1.00 0.00 H new ATOM 0 HG23 THR A 4 4.821 5.284 -1.208 1.00 0.00 H new ATOM 56 N GLY A 5 2.865 6.111 3.272 1.00 0.00 N ATOM 57 CA GLY A 5 2.550 6.627 4.628 1.00 0.00 C ATOM 58 C GLY A 5 1.117 6.226 4.962 1.00 0.00 C ATOM 59 O GLY A 5 0.723 6.171 6.110 1.00 0.00 O ATOM 0 H GLY A 5 2.676 5.118 3.136 1.00 0.00 H new ATOM 0 HA2 GLY A 5 3.242 6.216 5.363 1.00 0.00 H new ATOM 0 HA3 GLY A 5 2.660 7.711 4.659 1.00 0.00 H new ATOM 63 N LYS A 6 0.339 5.920 3.956 1.00 0.00 N ATOM 64 CA LYS A 6 -1.064 5.491 4.202 1.00 0.00 C ATOM 65 C LYS A 6 -1.063 4.011 4.572 1.00 0.00 C ATOM 66 O LYS A 6 -0.148 3.293 4.232 1.00 0.00 O ATOM 67 CB LYS A 6 -1.789 5.714 2.876 1.00 0.00 C ATOM 68 CG LYS A 6 -3.164 6.327 3.136 1.00 0.00 C ATOM 69 CD LYS A 6 -3.033 7.847 3.249 1.00 0.00 C ATOM 70 CE LYS A 6 -4.112 8.516 2.394 1.00 0.00 C ATOM 71 NZ LYS A 6 -5.341 8.483 3.235 1.00 0.00 N ATOM 0 H LYS A 6 0.618 5.950 2.975 1.00 0.00 H new ATOM 0 HA LYS A 6 -1.545 6.040 5.012 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.202 6.373 2.236 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.897 4.768 2.346 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.847 6.070 2.327 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.588 5.919 4.053 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.135 8.155 4.289 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.044 8.163 2.918 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.836 9.539 2.138 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -4.261 7.982 1.456 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.128 8.924 2.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.583 7.496 3.457 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -5.171 9.005 4.118 1.00 0.00 H new ATOM 85 N SER A 7 -2.063 3.548 5.268 1.00 0.00 N ATOM 86 CA SER A 7 -2.088 2.107 5.662 1.00 0.00 C ATOM 87 C SER A 7 -2.842 1.266 4.627 1.00 0.00 C ATOM 88 O SER A 7 -3.923 1.618 4.198 1.00 0.00 O ATOM 89 CB SER A 7 -2.820 2.080 7.002 1.00 0.00 C ATOM 90 OG SER A 7 -4.169 2.486 6.810 1.00 0.00 O ATOM 0 H SER A 7 -2.862 4.100 5.581 1.00 0.00 H new ATOM 0 HA SER A 7 -1.084 1.689 5.727 1.00 0.00 H new ATOM 0 HB2 SER A 7 -2.787 1.077 7.427 1.00 0.00 H new ATOM 0 HB3 SER A 7 -2.326 2.743 7.712 1.00 0.00 H new ATOM 0 HG SER A 7 -4.417 2.362 5.870 1.00 0.00 H new ATOM 96 N CYS A 8 -2.285 0.150 4.226 1.00 0.00 N ATOM 97 CA CYS A 8 -2.989 -0.712 3.220 1.00 0.00 C ATOM 98 C CYS A 8 -2.837 -2.192 3.589 1.00 0.00 C ATOM 99 O CYS A 8 -2.330 -2.531 4.640 1.00 0.00 O ATOM 100 CB CYS A 8 -2.301 -0.426 1.881 1.00 0.00 C ATOM 101 SG CYS A 8 -0.518 -0.477 2.116 1.00 0.00 S ATOM 0 H CYS A 8 -1.382 -0.201 4.546 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.057 -0.498 3.181 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -2.604 -1.163 1.137 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.603 0.551 1.503 1.00 0.00 H new ATOM 106 N SER A 9 -3.272 -3.078 2.730 1.00 0.00 N ATOM 107 CA SER A 9 -3.154 -4.536 3.031 1.00 0.00 C ATOM 108 C SER A 9 -2.589 -5.285 1.821 1.00 0.00 C ATOM 109 O SER A 9 -2.152 -4.690 0.857 1.00 0.00 O ATOM 110 CB SER A 9 -4.580 -4.996 3.330 1.00 0.00 C ATOM 111 OG SER A 9 -4.581 -5.782 4.514 1.00 0.00 O ATOM 0 H SER A 9 -3.704 -2.855 1.833 1.00 0.00 H new ATOM 0 HA SER A 9 -2.480 -4.731 3.865 1.00 0.00 H new ATOM 0 HB2 SER A 9 -5.235 -4.133 3.452 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.970 -5.577 2.494 1.00 0.00 H new ATOM 0 HG SER A 9 -5.495 -6.077 4.710 1.00 0.00 H new ATOM 117 N ARG A 10 -2.614 -6.589 1.854 1.00 0.00 N ATOM 118 CA ARG A 10 -2.090 -7.375 0.699 1.00 0.00 C ATOM 119 C ARG A 10 -3.231 -7.686 -0.257 1.00 0.00 C ATOM 120 O ARG A 10 -3.275 -8.715 -0.902 1.00 0.00 O ATOM 121 CB ARG A 10 -1.509 -8.653 1.304 1.00 0.00 C ATOM 122 CG ARG A 10 -2.640 -9.512 1.871 1.00 0.00 C ATOM 123 CD ARG A 10 -2.535 -9.551 3.397 1.00 0.00 C ATOM 124 NE ARG A 10 -2.072 -10.931 3.714 1.00 0.00 N ATOM 125 CZ ARG A 10 -0.995 -11.403 3.149 1.00 0.00 C ATOM 126 NH1 ARG A 10 0.177 -10.934 3.483 1.00 0.00 N ATOM 127 NH2 ARG A 10 -1.091 -12.343 2.249 1.00 0.00 N ATOM 0 H ARG A 10 -2.974 -7.145 2.630 1.00 0.00 H new ATOM 0 HA ARG A 10 -1.332 -6.835 0.131 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -0.961 -9.211 0.544 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -0.798 -8.404 2.092 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -3.606 -9.104 1.573 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -2.582 -10.522 1.466 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.831 -8.804 3.764 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -3.497 -9.340 3.865 1.00 0.00 H new ATOM 0 HE ARG A 10 -2.597 -11.507 4.373 1.00 0.00 H new ATOM 0 HH11 ARG A 10 0.251 -10.198 4.186 1.00 0.00 H new ATOM 0 HH12 ARG A 10 1.019 -11.303 3.041 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -2.007 -12.708 1.988 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -0.250 -12.713 1.806 1.00 0.00 H new ATOM 141 N ILE A 11 -4.146 -6.777 -0.344 1.00 0.00 N ATOM 142 CA ILE A 11 -5.317 -6.951 -1.252 1.00 0.00 C ATOM 143 C ILE A 11 -5.600 -5.635 -1.968 1.00 0.00 C ATOM 144 O ILE A 11 -5.838 -5.593 -3.158 1.00 0.00 O ATOM 145 CB ILE A 11 -6.481 -7.318 -0.332 1.00 0.00 C ATOM 146 CG1 ILE A 11 -6.362 -8.789 0.065 1.00 0.00 C ATOM 147 CG2 ILE A 11 -7.813 -7.082 -1.056 1.00 0.00 C ATOM 148 CD1 ILE A 11 -6.798 -9.679 -1.102 1.00 0.00 C ATOM 0 H ILE A 11 -4.139 -5.903 0.181 1.00 0.00 H new ATOM 0 HA ILE A 11 -5.150 -7.712 -2.014 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.450 -6.694 0.561 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -5.333 -9.018 0.344 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.982 -8.990 0.939 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -8.638 -7.346 -0.395 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.894 -6.032 -1.336 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -7.855 -7.701 -1.952 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -6.711 -10.726 -0.813 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.834 -9.459 -1.360 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.160 -9.486 -1.965 1.00 0.00 H new ATOM 160 N ALA A 12 -5.573 -4.557 -1.240 1.00 0.00 N ATOM 161 CA ALA A 12 -5.836 -3.230 -1.856 1.00 0.00 C ATOM 162 C ALA A 12 -4.584 -2.736 -2.578 1.00 0.00 C ATOM 163 O ALA A 12 -3.844 -1.916 -2.070 1.00 0.00 O ATOM 164 CB ALA A 12 -6.178 -2.311 -0.686 1.00 0.00 C ATOM 0 H ALA A 12 -5.379 -4.538 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 12 -6.639 -3.264 -2.592 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -6.386 -1.308 -1.060 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.057 -2.694 -0.167 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -5.336 -2.273 0.005 1.00 0.00 H new ATOM 170 N TYR A 13 -4.336 -3.234 -3.757 1.00 0.00 N ATOM 171 CA TYR A 13 -3.131 -2.803 -4.510 1.00 0.00 C ATOM 172 C TYR A 13 -3.364 -1.434 -5.153 1.00 0.00 C ATOM 173 O TYR A 13 -3.121 -1.238 -6.328 1.00 0.00 O ATOM 174 CB TYR A 13 -2.925 -3.873 -5.581 1.00 0.00 C ATOM 175 CG TYR A 13 -2.764 -5.220 -4.922 1.00 0.00 C ATOM 176 CD1 TYR A 13 -2.053 -5.330 -3.722 1.00 0.00 C ATOM 177 CD2 TYR A 13 -3.323 -6.359 -5.513 1.00 0.00 C ATOM 178 CE1 TYR A 13 -1.903 -6.581 -3.110 1.00 0.00 C ATOM 179 CE2 TYR A 13 -3.171 -7.609 -4.903 1.00 0.00 C ATOM 180 CZ TYR A 13 -2.461 -7.720 -3.702 1.00 0.00 C ATOM 181 OH TYR A 13 -2.311 -8.952 -3.099 1.00 0.00 O ATOM 0 H TYR A 13 -4.920 -3.923 -4.231 1.00 0.00 H new ATOM 0 HA TYR A 13 -2.259 -2.702 -3.864 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.776 -3.889 -6.262 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.043 -3.640 -6.178 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.620 -4.451 -3.268 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.871 -6.273 -6.439 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -1.357 -6.667 -2.182 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.602 -8.488 -5.359 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.994 -9.062 -2.405 1.00 0.00 H new ATOM 191 N ASN A 14 -3.821 -0.485 -4.385 1.00 0.00 N ATOM 192 CA ASN A 14 -4.057 0.878 -4.934 1.00 0.00 C ATOM 193 C ASN A 14 -3.054 1.846 -4.310 1.00 0.00 C ATOM 194 O ASN A 14 -3.402 2.914 -3.844 1.00 0.00 O ATOM 195 CB ASN A 14 -5.487 1.225 -4.518 1.00 0.00 C ATOM 196 CG ASN A 14 -5.777 2.692 -4.836 1.00 0.00 C ATOM 197 OD1 ASN A 14 -5.795 3.086 -5.985 1.00 0.00 O ATOM 198 ND2 ASN A 14 -6.005 3.522 -3.856 1.00 0.00 N ATOM 0 H ASN A 14 -4.042 -0.596 -3.395 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.934 0.935 -6.015 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -6.194 0.583 -5.043 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.620 1.041 -3.452 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.199 4.504 -4.054 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.989 3.189 -2.892 1.00 0.00 H new ATOM 205 N CYS A 15 -1.808 1.465 -4.290 1.00 0.00 N ATOM 206 CA CYS A 15 -0.758 2.336 -3.686 1.00 0.00 C ATOM 207 C CYS A 15 -0.065 3.172 -4.765 1.00 0.00 C ATOM 208 O CYS A 15 0.245 2.690 -5.835 1.00 0.00 O ATOM 209 CB CYS A 15 0.234 1.363 -3.052 1.00 0.00 C ATOM 210 SG CYS A 15 1.431 2.282 -2.057 1.00 0.00 S ATOM 0 H CYS A 15 -1.468 0.581 -4.669 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.173 3.038 -2.963 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.295 0.642 -2.429 1.00 0.00 H new ATOM 0 HB3 CYS A 15 0.749 0.796 -3.827 1.00 0.00 H new ATOM 215 N CYS A 16 0.177 4.426 -4.492 1.00 0.00 N ATOM 216 CA CYS A 16 0.845 5.290 -5.500 1.00 0.00 C ATOM 217 C CYS A 16 2.217 4.722 -5.873 1.00 0.00 C ATOM 218 O CYS A 16 2.768 5.035 -6.910 1.00 0.00 O ATOM 219 CB CYS A 16 0.993 6.653 -4.824 1.00 0.00 C ATOM 220 SG CYS A 16 -0.644 7.345 -4.477 1.00 0.00 S ATOM 0 H CYS A 16 -0.060 4.887 -3.614 1.00 0.00 H new ATOM 0 HA CYS A 16 0.272 5.354 -6.425 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.559 6.551 -3.898 1.00 0.00 H new ATOM 0 HB3 CYS A 16 1.555 7.330 -5.468 1.00 0.00 H new ATOM 225 N THR A 17 2.775 3.887 -5.041 1.00 0.00 N ATOM 226 CA THR A 17 4.109 3.303 -5.360 1.00 0.00 C ATOM 227 C THR A 17 3.935 1.965 -6.079 1.00 0.00 C ATOM 228 O THR A 17 4.880 1.380 -6.571 1.00 0.00 O ATOM 229 CB THR A 17 4.790 3.102 -4.005 1.00 0.00 C ATOM 230 OG1 THR A 17 6.173 2.845 -4.208 1.00 0.00 O ATOM 231 CG2 THR A 17 4.149 1.917 -3.278 1.00 0.00 C ATOM 0 H THR A 17 2.367 3.584 -4.157 1.00 0.00 H new ATOM 0 HA THR A 17 4.697 3.944 -6.017 1.00 0.00 H new ATOM 0 HB THR A 17 4.671 4.001 -3.400 1.00 0.00 H new ATOM 0 HG1 THR A 17 6.613 2.717 -3.342 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.636 1.776 -2.313 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.088 2.115 -3.124 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.266 1.015 -3.879 1.00 0.00 H new ATOM 239 N GLY A 18 2.730 1.479 -6.133 1.00 0.00 N ATOM 240 CA GLY A 18 2.474 0.174 -6.809 1.00 0.00 C ATOM 241 C GLY A 18 2.234 -0.894 -5.743 1.00 0.00 C ATOM 242 O GLY A 18 1.143 -1.037 -5.228 1.00 0.00 O ATOM 0 H GLY A 18 1.905 1.929 -5.737 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.608 0.253 -7.466 1.00 0.00 H new ATOM 0 HA3 GLY A 18 3.324 -0.101 -7.434 1.00 0.00 H new ATOM 246 N SER A 19 3.249 -1.633 -5.392 1.00 0.00 N ATOM 247 CA SER A 19 3.074 -2.674 -4.343 1.00 0.00 C ATOM 248 C SER A 19 3.097 -2.004 -2.972 1.00 0.00 C ATOM 249 O SER A 19 4.042 -1.326 -2.619 1.00 0.00 O ATOM 250 CB SER A 19 4.267 -3.613 -4.495 1.00 0.00 C ATOM 251 OG SER A 19 5.238 -3.011 -5.342 1.00 0.00 O ATOM 0 H SER A 19 4.188 -1.562 -5.784 1.00 0.00 H new ATOM 0 HA SER A 19 2.132 -3.213 -4.440 1.00 0.00 H new ATOM 0 HB2 SER A 19 4.702 -3.826 -3.519 1.00 0.00 H new ATOM 0 HB3 SER A 19 3.943 -4.565 -4.915 1.00 0.00 H new ATOM 0 HG SER A 19 5.662 -2.262 -4.873 1.00 0.00 H new ATOM 257 N CYS A 20 2.058 -2.167 -2.207 1.00 0.00 N ATOM 258 CA CYS A 20 2.012 -1.525 -0.879 1.00 0.00 C ATOM 259 C CYS A 20 2.772 -2.349 0.158 1.00 0.00 C ATOM 260 O CYS A 20 2.872 -3.556 0.063 1.00 0.00 O ATOM 261 CB CYS A 20 0.538 -1.455 -0.528 1.00 0.00 C ATOM 262 SG CYS A 20 0.210 0.098 0.330 1.00 0.00 S ATOM 0 H CYS A 20 1.237 -2.721 -2.450 1.00 0.00 H new ATOM 0 HA CYS A 20 2.481 -0.541 -0.890 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.068 -1.521 -1.432 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.261 -2.299 0.103 1.00 0.00 H new ATOM 267 N ARG A 21 3.302 -1.699 1.158 1.00 0.00 N ATOM 268 CA ARG A 21 4.050 -2.431 2.216 1.00 0.00 C ATOM 269 C ARG A 21 3.069 -3.204 3.096 1.00 0.00 C ATOM 270 O ARG A 21 1.888 -2.919 3.115 1.00 0.00 O ATOM 271 CB ARG A 21 4.751 -1.339 3.023 1.00 0.00 C ATOM 272 CG ARG A 21 6.101 -1.855 3.524 1.00 0.00 C ATOM 273 CD ARG A 21 6.624 -0.923 4.619 1.00 0.00 C ATOM 274 NE ARG A 21 8.074 -1.241 4.736 1.00 0.00 N ATOM 275 CZ ARG A 21 8.930 -0.295 5.011 1.00 0.00 C ATOM 276 NH1 ARG A 21 8.943 0.250 6.196 1.00 0.00 N ATOM 277 NH2 ARG A 21 9.775 0.105 4.100 1.00 0.00 N ATOM 0 H ARG A 21 3.248 -0.689 1.287 1.00 0.00 H new ATOM 0 HA ARG A 21 4.758 -3.154 1.810 1.00 0.00 H new ATOM 0 HB2 ARG A 21 4.896 -0.453 2.405 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.129 -1.041 3.867 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.995 -2.868 3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.813 -1.903 2.700 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.470 0.123 4.354 1.00 0.00 H new ATOM 0 HD3 ARG A 21 6.105 -1.093 5.563 1.00 0.00 H new ATOM 0 HE ARG A 21 8.398 -2.199 4.601 1.00 0.00 H new ATOM 0 HH11 ARG A 21 8.284 -0.063 6.909 1.00 0.00 H new ATOM 0 HH12 ARG A 21 9.612 0.989 6.410 1.00 0.00 H new ATOM 0 HH21 ARG A 21 9.766 -0.322 3.174 1.00 0.00 H new ATOM 0 HH22 ARG A 21 10.444 0.844 4.315 1.00 0.00 H new ATOM 291 N SER A 22 3.545 -4.179 3.824 1.00 0.00 N ATOM 292 CA SER A 22 2.647 -4.976 4.702 1.00 0.00 C ATOM 293 C SER A 22 2.062 -4.102 5.814 1.00 0.00 C ATOM 294 O SER A 22 2.187 -4.403 6.984 1.00 0.00 O ATOM 295 CB SER A 22 3.540 -6.067 5.292 1.00 0.00 C ATOM 296 OG SER A 22 4.711 -5.471 5.831 1.00 0.00 O ATOM 0 H SER A 22 4.526 -4.458 3.846 1.00 0.00 H new ATOM 0 HA SER A 22 1.800 -5.389 4.153 1.00 0.00 H new ATOM 0 HB2 SER A 22 3.004 -6.612 6.069 1.00 0.00 H new ATOM 0 HB3 SER A 22 3.807 -6.791 4.522 1.00 0.00 H new ATOM 0 HG SER A 22 5.286 -6.167 6.212 1.00 0.00 H new ATOM 302 N GLY A 23 1.420 -3.026 5.457 1.00 0.00 N ATOM 303 CA GLY A 23 0.824 -2.139 6.488 1.00 0.00 C ATOM 304 C GLY A 23 0.762 -0.700 5.974 1.00 0.00 C ATOM 305 O GLY A 23 0.019 0.112 6.486 1.00 0.00 O ATOM 0 H GLY A 23 1.283 -2.723 4.493 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -0.178 -2.486 6.742 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.417 -2.181 7.402 1.00 0.00 H new ATOM 309 N LYS A 24 1.523 -0.365 4.965 1.00 0.00 N ATOM 310 CA LYS A 24 1.473 1.035 4.458 1.00 0.00 C ATOM 311 C LYS A 24 1.884 1.119 2.990 1.00 0.00 C ATOM 312 O LYS A 24 2.087 0.128 2.322 1.00 0.00 O ATOM 313 CB LYS A 24 2.463 1.817 5.314 1.00 0.00 C ATOM 314 CG LYS A 24 1.723 2.926 6.067 1.00 0.00 C ATOM 315 CD LYS A 24 2.573 3.396 7.250 1.00 0.00 C ATOM 316 CE LYS A 24 1.658 3.865 8.385 1.00 0.00 C ATOM 317 NZ LYS A 24 1.632 5.350 8.271 1.00 0.00 N ATOM 0 H LYS A 24 2.166 -0.989 4.478 1.00 0.00 H new ATOM 0 HA LYS A 24 0.459 1.431 4.522 1.00 0.00 H new ATOM 0 HB2 LYS A 24 2.956 1.149 6.021 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.243 2.247 4.686 1.00 0.00 H new ATOM 0 HG2 LYS A 24 1.520 3.762 5.397 1.00 0.00 H new ATOM 0 HG3 LYS A 24 0.759 2.559 6.421 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.213 2.584 7.597 1.00 0.00 H new ATOM 0 HD3 LYS A 24 3.230 4.209 6.939 1.00 0.00 H new ATOM 0 HE2 LYS A 24 0.658 3.444 8.285 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.041 3.550 9.356 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.805 5.723 8.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 2.500 5.745 8.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.573 5.620 7.268 1.00 0.00 H new ATOM 331 N CYS A 25 2.012 2.317 2.498 1.00 0.00 N ATOM 332 CA CYS A 25 2.399 2.517 1.077 1.00 0.00 C ATOM 333 C CYS A 25 3.884 2.856 0.973 1.00 0.00 C ATOM 334 O CYS A 25 4.485 2.495 -0.027 1.00 0.00 O ATOM 335 CB CYS A 25 1.538 3.684 0.613 1.00 0.00 C ATOM 336 SG CYS A 25 0.318 3.105 -0.589 1.00 0.00 S ATOM 337 OXT CYS A 25 4.397 3.470 1.892 1.00 0.00 O ATOM 0 H CYS A 25 1.863 3.176 3.027 1.00 0.00 H new ATOM 0 HA CYS A 25 2.246 1.626 0.468 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.034 4.138 1.466 1.00 0.00 H new ATOM 0 HB3 CYS A 25 2.165 4.455 0.166 1.00 0.00 H new