USER MOD reduce.3.24.130724 H: found=0, std=0, add=215, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 215 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 31 SER C :(NH2R) USER MOD NoAdj-H: A 1 CYS H2 : A 1 CYS N : A 31 SER C :(NH2R) USER MOD Single : A 1 CYS N :NH3+ 121:sc= 0.201 (180deg=0.0138) USER MOD Single : A 4 SER OG : rot 40:sc= 0.152 USER MOD Single : A 7 MET CE :methyl 159:sc= -0.12 (180deg=-0.702) USER MOD Single : A 9 SER OG : rot -57:sc= 0.373 USER MOD Single : A 13 THR OG1 : rot -104:sc= 1.21 USER MOD Single : A 19 SER OG : rot 180:sc= -0.065 USER MOD Single : A 21 LYS NZ :NH3+ -169:sc= -0.0117 (180deg=-0.114) USER MOD Single : A 22 ASN :FLIP amide:sc= 0.128 F(o=-1.1,f=0.13) USER MOD Single : A 23 LYS NZ :NH3+ -150:sc= -0.806 (180deg=-3.53!) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.134 X(o=-0.13,f=-0.13) USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 3.551 2.674 -4.461 1.00 0.00 N ATOM 2 CA CYS A 1 4.051 1.303 -4.521 1.00 0.00 C ATOM 3 C CYS A 1 3.422 0.556 -5.685 1.00 0.00 C ATOM 4 O CYS A 1 3.807 -0.568 -5.998 1.00 0.00 O ATOM 5 CB CYS A 1 3.743 0.568 -3.218 1.00 0.00 C ATOM 6 SG CYS A 1 4.430 1.375 -1.744 1.00 0.00 S ATOM 0 H3 CYS A 1 3.093 2.837 -3.542 1.00 0.00 H new ATOM 0 HA CYS A 1 5.131 1.342 -4.665 1.00 0.00 H new ATOM 0 HB2 CYS A 1 2.662 0.485 -3.105 1.00 0.00 H new ATOM 0 HB3 CYS A 1 4.136 -0.447 -3.282 1.00 0.00 H new ATOM 11 N GLY A 2 2.442 1.188 -6.310 1.00 0.00 N ATOM 12 CA GLY A 2 1.757 0.569 -7.429 1.00 0.00 C ATOM 13 C GLY A 2 0.842 -0.555 -6.982 1.00 0.00 C ATOM 14 O GLY A 2 0.647 -1.534 -7.697 1.00 0.00 O ATOM 0 H GLY A 2 2.107 2.119 -6.064 1.00 0.00 H new ATOM 0 HA2 GLY A 2 1.174 1.322 -7.959 1.00 0.00 H new ATOM 0 HA3 GLY A 2 2.492 0.180 -8.134 1.00 0.00 H new ATOM 18 N GLU A 3 0.265 -0.392 -5.799 1.00 0.00 N ATOM 19 CA GLU A 3 -0.651 -1.372 -5.241 1.00 0.00 C ATOM 20 C GLU A 3 -1.822 -0.633 -4.615 1.00 0.00 C ATOM 21 O GLU A 3 -1.698 0.547 -4.268 1.00 0.00 O ATOM 22 CB GLU A 3 0.040 -2.245 -4.188 1.00 0.00 C ATOM 23 CG GLU A 3 -0.674 -3.565 -3.932 1.00 0.00 C ATOM 24 CD GLU A 3 -0.266 -4.228 -2.628 1.00 0.00 C ATOM 25 OE1 GLU A 3 0.944 -4.314 -2.341 1.00 0.00 O ATOM 26 OE2 GLU A 3 -1.158 -4.685 -1.892 1.00 0.00 O ATOM 0 H GLU A 3 0.419 0.421 -5.203 1.00 0.00 H new ATOM 0 HA GLU A 3 -0.997 -2.031 -6.038 1.00 0.00 H new ATOM 0 HB2 GLU A 3 1.061 -2.450 -4.510 1.00 0.00 H new ATOM 0 HB3 GLU A 3 0.106 -1.689 -3.253 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.750 -3.392 -3.922 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.469 -4.247 -4.757 1.00 0.00 H new ATOM 33 N SER A 4 -2.951 -1.301 -4.481 1.00 0.00 N ATOM 34 CA SER A 4 -4.122 -0.667 -3.909 1.00 0.00 C ATOM 35 C SER A 4 -4.782 -1.545 -2.853 1.00 0.00 C ATOM 36 O SER A 4 -5.150 -2.690 -3.116 1.00 0.00 O ATOM 37 CB SER A 4 -5.122 -0.333 -5.017 1.00 0.00 C ATOM 38 OG SER A 4 -5.421 -1.479 -5.795 1.00 0.00 O ATOM 0 H SER A 4 -3.082 -2.274 -4.758 1.00 0.00 H new ATOM 0 HA SER A 4 -3.800 0.251 -3.417 1.00 0.00 H new ATOM 0 HB2 SER A 4 -6.038 0.062 -4.578 1.00 0.00 H new ATOM 0 HB3 SER A 4 -4.713 0.449 -5.657 1.00 0.00 H new ATOM 0 HG SER A 4 -5.502 -2.260 -5.209 1.00 0.00 H new ATOM 44 N CYS A 5 -4.964 -0.976 -1.670 1.00 0.00 N ATOM 45 CA CYS A 5 -5.611 -1.661 -0.563 1.00 0.00 C ATOM 46 C CYS A 5 -7.111 -1.379 -0.589 1.00 0.00 C ATOM 47 O CYS A 5 -7.758 -1.234 0.447 1.00 0.00 O ATOM 48 CB CYS A 5 -5.005 -1.211 0.771 1.00 0.00 C ATOM 49 SG CYS A 5 -4.626 0.570 0.859 1.00 0.00 S ATOM 0 H CYS A 5 -4.666 -0.025 -1.452 1.00 0.00 H new ATOM 0 HA CYS A 5 -5.450 -2.734 -0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -5.697 -1.464 1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.089 -1.775 0.949 1.00 0.00 H new ATOM 54 N ALA A 6 -7.644 -1.288 -1.801 1.00 0.00 N ATOM 55 CA ALA A 6 -9.062 -1.008 -2.021 1.00 0.00 C ATOM 56 C ALA A 6 -9.956 -2.118 -1.480 1.00 0.00 C ATOM 57 O ALA A 6 -11.079 -1.872 -1.050 1.00 0.00 O ATOM 58 CB ALA A 6 -9.329 -0.802 -3.505 1.00 0.00 C ATOM 0 H ALA A 6 -7.108 -1.406 -2.661 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.304 -0.096 -1.475 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.388 -0.594 -3.659 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.738 0.039 -3.868 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.053 -1.703 -4.053 1.00 0.00 H new ATOM 64 N MET A 7 -9.451 -3.337 -1.517 1.00 0.00 N ATOM 65 CA MET A 7 -10.205 -4.493 -1.041 1.00 0.00 C ATOM 66 C MET A 7 -9.971 -4.694 0.444 1.00 0.00 C ATOM 67 O MET A 7 -10.900 -4.705 1.248 1.00 0.00 O ATOM 68 CB MET A 7 -9.773 -5.750 -1.793 1.00 0.00 C ATOM 69 CG MET A 7 -10.666 -6.955 -1.536 1.00 0.00 C ATOM 70 SD MET A 7 -10.102 -8.436 -2.399 1.00 0.00 S ATOM 71 CE MET A 7 -8.501 -8.690 -1.637 1.00 0.00 C ATOM 0 H MET A 7 -8.520 -3.558 -1.872 1.00 0.00 H new ATOM 0 HA MET A 7 -11.265 -4.311 -1.220 1.00 0.00 H new ATOM 0 HB2 MET A 7 -9.764 -5.538 -2.862 1.00 0.00 H new ATOM 0 HB3 MET A 7 -8.751 -5.999 -1.508 1.00 0.00 H new ATOM 0 HG2 MET A 7 -10.701 -7.155 -0.465 1.00 0.00 H new ATOM 0 HG3 MET A 7 -11.683 -6.722 -1.850 1.00 0.00 H new ATOM 0 HE1 MET A 7 -8.195 -9.727 -1.771 1.00 0.00 H new ATOM 0 HE2 MET A 7 -7.768 -8.032 -2.103 1.00 0.00 H new ATOM 0 HE3 MET A 7 -8.565 -8.465 -0.572 1.00 0.00 H new ATOM 81 N ILE A 8 -8.711 -4.837 0.788 1.00 0.00 N ATOM 82 CA ILE A 8 -8.302 -5.018 2.170 1.00 0.00 C ATOM 83 C ILE A 8 -7.256 -3.979 2.522 1.00 0.00 C ATOM 84 O ILE A 8 -6.377 -3.691 1.715 1.00 0.00 O ATOM 85 CB ILE A 8 -7.735 -6.436 2.430 1.00 0.00 C ATOM 86 CG1 ILE A 8 -6.618 -6.765 1.432 1.00 0.00 C ATOM 87 CG2 ILE A 8 -8.846 -7.473 2.357 1.00 0.00 C ATOM 88 CD1 ILE A 8 -5.933 -8.090 1.696 1.00 0.00 C ATOM 0 H ILE A 8 -7.939 -4.832 0.122 1.00 0.00 H new ATOM 0 HA ILE A 8 -9.185 -4.898 2.798 1.00 0.00 H new ATOM 0 HB ILE A 8 -7.309 -6.458 3.433 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -7.035 -6.777 0.425 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.873 -5.970 1.459 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -8.431 -8.464 2.542 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -9.602 -7.250 3.110 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -9.301 -7.449 1.367 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -5.156 -8.253 0.950 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.485 -8.076 2.690 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -6.665 -8.896 1.639 1.00 0.00 H new ATOM 100 N SER A 9 -7.360 -3.404 3.713 1.00 0.00 N ATOM 101 CA SER A 9 -6.425 -2.375 4.163 1.00 0.00 C ATOM 102 C SER A 9 -5.079 -2.981 4.565 1.00 0.00 C ATOM 103 O SER A 9 -4.527 -2.667 5.618 1.00 0.00 O ATOM 104 CB SER A 9 -7.038 -1.590 5.328 1.00 0.00 C ATOM 105 OG SER A 9 -6.229 -0.487 5.697 1.00 0.00 O ATOM 0 H SER A 9 -8.087 -3.633 4.391 1.00 0.00 H new ATOM 0 HA SER A 9 -6.239 -1.693 3.333 1.00 0.00 H new ATOM 0 HB2 SER A 9 -8.030 -1.236 5.047 1.00 0.00 H new ATOM 0 HB3 SER A 9 -7.166 -2.251 6.185 1.00 0.00 H new ATOM 0 HG SER A 9 -5.332 -0.803 5.932 1.00 0.00 H new ATOM 111 N PHE A 10 -4.560 -3.834 3.703 1.00 0.00 N ATOM 112 CA PHE A 10 -3.280 -4.481 3.911 1.00 0.00 C ATOM 113 C PHE A 10 -2.664 -4.782 2.560 1.00 0.00 C ATOM 114 O PHE A 10 -3.217 -5.553 1.772 1.00 0.00 O ATOM 115 CB PHE A 10 -3.443 -5.768 4.724 1.00 0.00 C ATOM 116 CG PHE A 10 -2.154 -6.510 4.947 1.00 0.00 C ATOM 117 CD1 PHE A 10 -1.045 -5.862 5.469 1.00 0.00 C ATOM 118 CD2 PHE A 10 -2.051 -7.855 4.630 1.00 0.00 C ATOM 119 CE1 PHE A 10 0.141 -6.541 5.671 1.00 0.00 C ATOM 120 CE2 PHE A 10 -0.868 -8.539 4.830 1.00 0.00 C ATOM 121 CZ PHE A 10 0.229 -7.882 5.352 1.00 0.00 C ATOM 0 H PHE A 10 -5.019 -4.099 2.832 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.626 -3.816 4.476 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.883 -5.523 5.691 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -4.146 -6.425 4.211 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -1.109 -4.814 5.721 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -2.906 -8.374 4.222 1.00 0.00 H new ATOM 0 HE1 PHE A 10 0.998 -6.024 6.078 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -0.801 -9.587 4.578 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.154 -8.416 5.511 1.00 0.00 H new ATOM 131 N CYS A 11 -1.539 -4.160 2.291 1.00 0.00 N ATOM 132 CA CYS A 11 -0.850 -4.339 1.024 1.00 0.00 C ATOM 133 C CYS A 11 0.181 -5.452 1.127 1.00 0.00 C ATOM 134 O CYS A 11 0.781 -5.650 2.184 1.00 0.00 O ATOM 135 CB CYS A 11 -0.164 -3.036 0.615 1.00 0.00 C ATOM 136 SG CYS A 11 -1.233 -1.565 0.724 1.00 0.00 S ATOM 0 H CYS A 11 -1.075 -3.520 2.935 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.585 -4.614 0.267 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.710 -2.884 1.248 1.00 0.00 H new ATOM 0 HB3 CYS A 11 0.197 -3.134 -0.409 1.00 0.00 H new ATOM 141 N PHE A 12 0.417 -6.168 0.036 1.00 0.00 N ATOM 142 CA PHE A 12 1.415 -7.225 0.059 1.00 0.00 C ATOM 143 C PHE A 12 2.804 -6.598 0.139 1.00 0.00 C ATOM 144 O PHE A 12 3.713 -7.144 0.763 1.00 0.00 O ATOM 145 CB PHE A 12 1.278 -8.198 -1.134 1.00 0.00 C ATOM 146 CG PHE A 12 1.391 -7.596 -2.513 1.00 0.00 C ATOM 147 CD1 PHE A 12 2.598 -7.096 -2.984 1.00 0.00 C ATOM 148 CD2 PHE A 12 0.286 -7.551 -3.348 1.00 0.00 C ATOM 149 CE1 PHE A 12 2.698 -6.564 -4.255 1.00 0.00 C ATOM 150 CE2 PHE A 12 0.379 -7.017 -4.620 1.00 0.00 C ATOM 151 CZ PHE A 12 1.586 -6.523 -5.074 1.00 0.00 C ATOM 0 H PHE A 12 -0.058 -6.040 -0.857 1.00 0.00 H new ATOM 0 HA PHE A 12 1.252 -7.838 0.946 1.00 0.00 H new ATOM 0 HB2 PHE A 12 2.043 -8.968 -1.035 1.00 0.00 H new ATOM 0 HB3 PHE A 12 0.312 -8.696 -1.058 1.00 0.00 H new ATOM 0 HD1 PHE A 12 3.470 -7.123 -2.348 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -0.660 -7.938 -3.001 1.00 0.00 H new ATOM 0 HE1 PHE A 12 3.644 -6.181 -4.608 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.492 -6.986 -5.258 1.00 0.00 H new ATOM 0 HZ PHE A 12 1.661 -6.105 -6.067 1.00 0.00 H new ATOM 161 N THR A 13 2.949 -5.425 -0.472 1.00 0.00 N ATOM 162 CA THR A 13 4.211 -4.704 -0.452 1.00 0.00 C ATOM 163 C THR A 13 4.355 -3.906 0.848 1.00 0.00 C ATOM 164 O THR A 13 5.387 -3.283 1.106 1.00 0.00 O ATOM 165 CB THR A 13 4.344 -3.764 -1.675 1.00 0.00 C ATOM 166 OG1 THR A 13 5.645 -3.162 -1.708 1.00 0.00 O ATOM 167 CG2 THR A 13 3.285 -2.673 -1.649 1.00 0.00 C ATOM 0 H THR A 13 2.204 -4.956 -0.987 1.00 0.00 H new ATOM 0 HA THR A 13 5.013 -5.440 -0.504 1.00 0.00 H new ATOM 0 HB THR A 13 4.201 -4.369 -2.570 1.00 0.00 H new ATOM 0 HG1 THR A 13 5.583 -2.232 -1.406 1.00 0.00 H new ATOM 0 HG21 THR A 13 3.404 -2.029 -2.520 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.294 -3.127 -1.666 1.00 0.00 H new ATOM 0 HG23 THR A 13 3.396 -2.080 -0.741 1.00 0.00 H new ATOM 175 N GLU A 14 3.311 -3.935 1.671 1.00 0.00 N ATOM 176 CA GLU A 14 3.314 -3.225 2.949 1.00 0.00 C ATOM 177 C GLU A 14 4.385 -3.797 3.870 1.00 0.00 C ATOM 178 O GLU A 14 5.103 -3.061 4.540 1.00 0.00 O ATOM 179 CB GLU A 14 1.934 -3.308 3.604 1.00 0.00 C ATOM 180 CG GLU A 14 1.796 -2.505 4.882 1.00 0.00 C ATOM 181 CD GLU A 14 0.355 -2.146 5.172 1.00 0.00 C ATOM 182 OE1 GLU A 14 -0.246 -1.407 4.360 1.00 0.00 O ATOM 183 OE2 GLU A 14 -0.179 -2.610 6.194 1.00 0.00 O ATOM 0 H GLU A 14 2.449 -4.444 1.476 1.00 0.00 H new ATOM 0 HA GLU A 14 3.545 -2.175 2.767 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.186 -2.963 2.890 1.00 0.00 H new ATOM 0 HB3 GLU A 14 1.711 -4.353 3.820 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.202 -3.078 5.716 1.00 0.00 H new ATOM 0 HG3 GLU A 14 2.388 -1.593 4.803 1.00 0.00 H new ATOM 190 N VAL A 15 4.500 -5.119 3.874 1.00 0.00 N ATOM 191 CA VAL A 15 5.494 -5.806 4.693 1.00 0.00 C ATOM 192 C VAL A 15 6.909 -5.385 4.291 1.00 0.00 C ATOM 193 O VAL A 15 7.821 -5.350 5.117 1.00 0.00 O ATOM 194 CB VAL A 15 5.359 -7.341 4.560 1.00 0.00 C ATOM 195 CG1 VAL A 15 6.291 -8.056 5.528 1.00 0.00 C ATOM 196 CG2 VAL A 15 3.919 -7.775 4.783 1.00 0.00 C ATOM 0 H VAL A 15 3.914 -5.741 3.317 1.00 0.00 H new ATOM 0 HA VAL A 15 5.315 -5.525 5.731 1.00 0.00 H new ATOM 0 HB VAL A 15 5.648 -7.618 3.546 1.00 0.00 H new ATOM 0 HG11 VAL A 15 6.176 -9.134 5.414 1.00 0.00 H new ATOM 0 HG12 VAL A 15 7.322 -7.776 5.314 1.00 0.00 H new ATOM 0 HG13 VAL A 15 6.042 -7.771 6.550 1.00 0.00 H new ATOM 0 HG21 VAL A 15 3.846 -8.858 4.685 1.00 0.00 H new ATOM 0 HG22 VAL A 15 3.600 -7.479 5.782 1.00 0.00 H new ATOM 0 HG23 VAL A 15 3.277 -7.300 4.042 1.00 0.00 H new ATOM 206 N ILE A 16 7.076 -5.071 3.012 1.00 0.00 N ATOM 207 CA ILE A 16 8.367 -4.656 2.475 1.00 0.00 C ATOM 208 C ILE A 16 8.754 -3.264 2.968 1.00 0.00 C ATOM 209 O ILE A 16 9.932 -2.960 3.152 1.00 0.00 O ATOM 210 CB ILE A 16 8.356 -4.675 0.930 1.00 0.00 C ATOM 211 CG1 ILE A 16 7.890 -6.043 0.422 1.00 0.00 C ATOM 212 CG2 ILE A 16 9.737 -4.343 0.376 1.00 0.00 C ATOM 213 CD1 ILE A 16 7.747 -6.120 -1.085 1.00 0.00 C ATOM 0 H ILE A 16 6.326 -5.096 2.321 1.00 0.00 H new ATOM 0 HA ILE A 16 9.109 -5.370 2.833 1.00 0.00 H new ATOM 0 HB ILE A 16 7.658 -3.915 0.580 1.00 0.00 H new ATOM 0 HG12 ILE A 16 8.600 -6.803 0.749 1.00 0.00 H new ATOM 0 HG13 ILE A 16 6.931 -6.283 0.881 1.00 0.00 H new ATOM 0 HG21 ILE A 16 9.706 -4.362 -0.713 1.00 0.00 H new ATOM 0 HG22 ILE A 16 10.035 -3.350 0.713 1.00 0.00 H new ATOM 0 HG23 ILE A 16 10.458 -5.079 0.731 1.00 0.00 H new ATOM 0 HD11 ILE A 16 7.414 -7.118 -1.368 1.00 0.00 H new ATOM 0 HD12 ILE A 16 7.015 -5.385 -1.419 1.00 0.00 H new ATOM 0 HD13 ILE A 16 8.709 -5.912 -1.553 1.00 0.00 H new ATOM 225 N GLY A 17 7.756 -2.430 3.180 1.00 0.00 N ATOM 226 CA GLY A 17 8.007 -1.079 3.649 1.00 0.00 C ATOM 227 C GLY A 17 6.853 -0.140 3.369 1.00 0.00 C ATOM 228 O GLY A 17 6.742 0.923 3.977 1.00 0.00 O ATOM 0 H GLY A 17 6.772 -2.659 3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 17 8.200 -1.101 4.722 1.00 0.00 H new ATOM 0 HA3 GLY A 17 8.908 -0.694 3.171 1.00 0.00 H new ATOM 232 N CYS A 18 6.000 -0.526 2.429 1.00 0.00 N ATOM 233 CA CYS A 18 4.849 0.287 2.053 1.00 0.00 C ATOM 234 C CYS A 18 3.805 0.331 3.161 1.00 0.00 C ATOM 235 O CYS A 18 3.878 -0.415 4.131 1.00 0.00 O ATOM 236 CB CYS A 18 4.212 -0.260 0.778 1.00 0.00 C ATOM 237 SG CYS A 18 5.276 -0.139 -0.692 1.00 0.00 S ATOM 0 H CYS A 18 6.084 -1.401 1.911 1.00 0.00 H new ATOM 0 HA CYS A 18 5.208 1.302 1.881 1.00 0.00 H new ATOM 0 HB2 CYS A 18 3.946 -1.305 0.936 1.00 0.00 H new ATOM 0 HB3 CYS A 18 3.284 0.279 0.588 1.00 0.00 H new ATOM 242 N SER A 19 2.830 1.211 3.006 1.00 0.00 N ATOM 243 CA SER A 19 1.760 1.359 3.975 1.00 0.00 C ATOM 244 C SER A 19 0.491 1.836 3.274 1.00 0.00 C ATOM 245 O SER A 19 0.530 2.795 2.493 1.00 0.00 O ATOM 246 CB SER A 19 2.157 2.362 5.062 1.00 0.00 C ATOM 247 OG SER A 19 3.423 2.049 5.619 1.00 0.00 O ATOM 0 H SER A 19 2.759 1.841 2.207 1.00 0.00 H new ATOM 0 HA SER A 19 1.575 0.391 4.442 1.00 0.00 H new ATOM 0 HB2 SER A 19 2.182 3.367 4.640 1.00 0.00 H new ATOM 0 HB3 SER A 19 1.403 2.365 5.849 1.00 0.00 H new ATOM 0 HG SER A 19 3.649 2.708 6.308 1.00 0.00 H new ATOM 253 N CYS A 20 -0.618 1.161 3.541 1.00 0.00 N ATOM 254 CA CYS A 20 -1.901 1.505 2.937 1.00 0.00 C ATOM 255 C CYS A 20 -2.289 2.944 3.275 1.00 0.00 C ATOM 256 O CYS A 20 -2.146 3.392 4.417 1.00 0.00 O ATOM 257 CB CYS A 20 -2.990 0.542 3.420 1.00 0.00 C ATOM 258 SG CYS A 20 -4.670 0.967 2.847 1.00 0.00 S ATOM 0 H CYS A 20 -0.656 0.365 4.177 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.804 1.417 1.855 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -2.746 -0.465 3.081 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -2.984 0.521 4.510 1.00 0.00 H new ATOM 263 N LYS A 21 -2.767 3.675 2.278 1.00 0.00 N ATOM 264 CA LYS A 21 -3.160 5.056 2.477 1.00 0.00 C ATOM 265 C LYS A 21 -4.259 5.444 1.497 1.00 0.00 C ATOM 266 O LYS A 21 -4.046 5.447 0.291 1.00 0.00 O ATOM 267 CB LYS A 21 -1.944 5.968 2.305 1.00 0.00 C ATOM 268 CG LYS A 21 -2.085 7.317 2.988 1.00 0.00 C ATOM 269 CD LYS A 21 -0.778 8.096 2.954 1.00 0.00 C ATOM 270 CE LYS A 21 0.379 7.282 3.527 1.00 0.00 C ATOM 271 NZ LYS A 21 0.091 6.784 4.903 1.00 0.00 N ATOM 0 H LYS A 21 -2.891 3.332 1.325 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.550 5.171 3.488 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -1.064 5.462 2.701 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -1.769 6.127 1.241 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -2.868 7.895 2.497 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -2.397 7.172 4.022 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -0.550 8.379 1.927 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -0.890 9.020 3.522 1.00 0.00 H new ATOM 0 HE2 LYS A 21 0.585 6.436 2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 21 1.279 7.897 3.546 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.962 6.401 5.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -0.260 7.568 5.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -0.630 6.035 4.858 1.00 0.00 H new ATOM 285 N ASN A 22 -5.432 5.764 2.037 1.00 0.00 N ATOM 286 CA ASN A 22 -6.610 6.162 1.250 1.00 0.00 C ATOM 287 C ASN A 22 -6.868 5.227 0.061 1.00 0.00 C ATOM 288 O ASN A 22 -7.240 5.684 -1.020 1.00 0.00 O ATOM 289 CB ASN A 22 -6.527 7.643 0.796 1.00 0.00 C ATOM 290 CG ASN A 22 -5.411 7.960 -0.202 1.00 0.00 C ATOM 291 OD1 ASN A 22 -4.453 8.770 0.224 1.00 0.00 O flip ATOM 292 ND2 ASN A 22 -5.418 7.501 -1.343 1.00 0.00 N flip ATOM 0 H ASN A 22 -5.600 5.756 3.043 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.468 6.068 1.916 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -7.481 7.923 0.350 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -6.392 8.269 1.678 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -6.171 6.880 -1.638 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.670 7.741 -1.994 1.00 0.00 H new ATOM 299 N LYS A 23 -6.697 3.914 0.289 1.00 0.00 N ATOM 300 CA LYS A 23 -6.925 2.873 -0.732 1.00 0.00 C ATOM 301 C LYS A 23 -5.679 2.615 -1.597 1.00 0.00 C ATOM 302 O LYS A 23 -5.592 1.589 -2.266 1.00 0.00 O ATOM 303 CB LYS A 23 -8.179 3.197 -1.585 1.00 0.00 C ATOM 304 CG LYS A 23 -8.285 2.484 -2.929 1.00 0.00 C ATOM 305 CD LYS A 23 -7.609 3.252 -4.066 1.00 0.00 C ATOM 306 CE LYS A 23 -8.271 4.600 -4.334 1.00 0.00 C ATOM 307 NZ LYS A 23 -7.596 5.720 -3.616 1.00 0.00 N ATOM 0 H LYS A 23 -6.396 3.542 1.189 1.00 0.00 H new ATOM 0 HA LYS A 23 -7.120 1.939 -0.206 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -9.064 2.953 -0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -8.202 4.272 -1.765 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -7.833 1.495 -2.847 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.337 2.335 -3.173 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -6.559 3.409 -3.820 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -7.637 2.650 -4.974 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -8.260 4.800 -5.405 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -9.317 4.555 -4.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -8.292 6.460 -3.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -7.177 5.364 -2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -6.848 6.118 -4.219 1.00 0.00 H new ATOM 321 N VAL A 24 -4.704 3.512 -1.575 1.00 0.00 N ATOM 322 CA VAL A 24 -3.489 3.308 -2.363 1.00 0.00 C ATOM 323 C VAL A 24 -2.289 3.036 -1.454 1.00 0.00 C ATOM 324 O VAL A 24 -2.105 3.694 -0.434 1.00 0.00 O ATOM 325 CB VAL A 24 -3.172 4.512 -3.276 1.00 0.00 C ATOM 326 CG1 VAL A 24 -2.024 4.184 -4.220 1.00 0.00 C ATOM 327 CG2 VAL A 24 -4.400 4.937 -4.064 1.00 0.00 C ATOM 0 H VAL A 24 -4.724 4.375 -1.032 1.00 0.00 H new ATOM 0 HA VAL A 24 -3.675 2.441 -2.997 1.00 0.00 H new ATOM 0 HB VAL A 24 -2.871 5.344 -2.640 1.00 0.00 H new ATOM 0 HG11 VAL A 24 -1.817 5.046 -4.854 1.00 0.00 H new ATOM 0 HG12 VAL A 24 -1.135 3.939 -3.640 1.00 0.00 H new ATOM 0 HG13 VAL A 24 -2.297 3.332 -4.843 1.00 0.00 H new ATOM 0 HG21 VAL A 24 -4.149 5.787 -4.699 1.00 0.00 H new ATOM 0 HG22 VAL A 24 -4.739 4.108 -4.685 1.00 0.00 H new ATOM 0 HG23 VAL A 24 -5.194 5.222 -3.374 1.00 0.00 H new ATOM 337 N CYS A 25 -1.483 2.057 -1.823 1.00 0.00 N ATOM 338 CA CYS A 25 -0.308 1.698 -1.040 1.00 0.00 C ATOM 339 C CYS A 25 0.870 2.624 -1.354 1.00 0.00 C ATOM 340 O CYS A 25 1.267 2.769 -2.519 1.00 0.00 O ATOM 341 CB CYS A 25 0.069 0.249 -1.329 1.00 0.00 C ATOM 342 SG CYS A 25 -1.332 -0.904 -1.190 1.00 0.00 S ATOM 0 H CYS A 25 -1.619 1.493 -2.662 1.00 0.00 H new ATOM 0 HA CYS A 25 -0.547 1.810 0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 25 0.486 0.183 -2.334 1.00 0.00 H new ATOM 0 HB3 CYS A 25 0.854 -0.059 -0.638 1.00 0.00 H new ATOM 347 N TYR A 26 1.436 3.238 -0.317 1.00 0.00 N ATOM 348 CA TYR A 26 2.574 4.139 -0.488 1.00 0.00 C ATOM 349 C TYR A 26 3.693 3.809 0.492 1.00 0.00 C ATOM 350 O TYR A 26 3.441 3.537 1.663 1.00 0.00 O ATOM 351 CB TYR A 26 2.186 5.605 -0.264 1.00 0.00 C ATOM 352 CG TYR A 26 1.150 6.164 -1.213 1.00 0.00 C ATOM 353 CD1 TYR A 26 1.526 6.709 -2.434 1.00 0.00 C ATOM 354 CD2 TYR A 26 -0.197 6.167 -0.881 1.00 0.00 C ATOM 355 CE1 TYR A 26 0.587 7.237 -3.297 1.00 0.00 C ATOM 356 CE2 TYR A 26 -1.141 6.697 -1.737 1.00 0.00 C ATOM 357 CZ TYR A 26 -0.744 7.231 -2.945 1.00 0.00 C ATOM 358 OH TYR A 26 -1.682 7.762 -3.801 1.00 0.00 O ATOM 0 H TYR A 26 1.126 3.129 0.649 1.00 0.00 H new ATOM 0 HA TYR A 26 2.911 3.999 -1.515 1.00 0.00 H new ATOM 0 HB2 TYR A 26 1.813 5.711 0.755 1.00 0.00 H new ATOM 0 HB3 TYR A 26 3.086 6.215 -0.339 1.00 0.00 H new ATOM 0 HD1 TYR A 26 2.569 6.720 -2.713 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.512 5.748 0.063 1.00 0.00 H new ATOM 0 HE1 TYR A 26 0.895 7.653 -4.245 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.185 6.694 -1.462 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.573 7.678 -3.402 1.00 0.00 H new ATOM 368 N LEU A 27 4.921 3.900 0.015 1.00 0.00 N ATOM 369 CA LEU A 27 6.093 3.682 0.839 1.00 0.00 C ATOM 370 C LEU A 27 6.741 5.039 1.052 1.00 0.00 C ATOM 371 O LEU A 27 7.359 5.599 0.152 1.00 0.00 O ATOM 372 CB LEU A 27 7.069 2.669 0.196 1.00 0.00 C ATOM 373 CG LEU A 27 7.777 3.108 -1.096 1.00 0.00 C ATOM 374 CD1 LEU A 27 9.235 3.452 -0.821 1.00 0.00 C ATOM 375 CD2 LEU A 27 7.692 2.021 -2.157 1.00 0.00 C ATOM 0 H LEU A 27 5.133 4.128 -0.956 1.00 0.00 H new ATOM 0 HA LEU A 27 5.811 3.241 1.795 1.00 0.00 H new ATOM 0 HB2 LEU A 27 7.832 2.419 0.933 1.00 0.00 H new ATOM 0 HB3 LEU A 27 6.517 1.753 -0.014 1.00 0.00 H new ATOM 0 HG LEU A 27 7.270 3.998 -1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 27 9.717 3.760 -1.749 1.00 0.00 H new ATOM 0 HD12 LEU A 27 9.287 4.266 -0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 27 9.746 2.577 -0.420 1.00 0.00 H new ATOM 0 HD21 LEU A 27 8.200 2.355 -3.062 1.00 0.00 H new ATOM 0 HD22 LEU A 27 8.169 1.113 -1.787 1.00 0.00 H new ATOM 0 HD23 LEU A 27 6.646 1.815 -2.383 1.00 0.00 H new ATOM 387 N ASN A 28 6.525 5.596 2.229 1.00 0.00 N ATOM 388 CA ASN A 28 7.032 6.926 2.555 1.00 0.00 C ATOM 389 C ASN A 28 6.476 7.939 1.548 1.00 0.00 C ATOM 390 O ASN A 28 7.194 8.787 1.025 1.00 0.00 O ATOM 391 CB ASN A 28 8.570 6.944 2.560 1.00 0.00 C ATOM 392 CG ASN A 28 9.141 8.221 3.150 1.00 0.00 C ATOM 393 OD1 ASN A 28 8.870 8.564 4.298 1.00 0.00 O ATOM 394 ND2 ASN A 28 9.937 8.933 2.367 1.00 0.00 N ATOM 0 H ASN A 28 6.000 5.150 2.981 1.00 0.00 H new ATOM 0 HA ASN A 28 6.701 7.198 3.557 1.00 0.00 H new ATOM 0 HB2 ASN A 28 8.937 6.090 3.129 1.00 0.00 H new ATOM 0 HB3 ASN A 28 8.934 6.826 1.539 1.00 0.00 H new ATOM 0 HD21 ASN A 28 10.349 9.800 2.712 1.00 0.00 H new ATOM 0 HD22 ASN A 28 10.138 8.614 1.419 1.00 0.00 H new ATOM 401 N SER A 29 5.170 7.804 1.284 1.00 0.00 N ATOM 402 CA SER A 29 4.433 8.660 0.346 1.00 0.00 C ATOM 403 C SER A 29 4.728 8.326 -1.124 1.00 0.00 C ATOM 404 O SER A 29 4.145 8.925 -2.027 1.00 0.00 O ATOM 405 CB SER A 29 4.704 10.140 0.631 1.00 0.00 C ATOM 406 OG SER A 29 4.384 10.461 1.977 1.00 0.00 O ATOM 0 H SER A 29 4.589 7.089 1.721 1.00 0.00 H new ATOM 0 HA SER A 29 3.374 8.458 0.507 1.00 0.00 H new ATOM 0 HB2 SER A 29 5.753 10.366 0.438 1.00 0.00 H new ATOM 0 HB3 SER A 29 4.115 10.759 -0.045 1.00 0.00 H new ATOM 0 HG SER A 29 4.566 11.410 2.139 1.00 0.00 H new ATOM 412 N ILE A 30 5.608 7.361 -1.367 1.00 0.00 N ATOM 413 CA ILE A 30 5.938 6.960 -2.732 1.00 0.00 C ATOM 414 C ILE A 30 4.982 5.861 -3.201 1.00 0.00 C ATOM 415 O ILE A 30 4.731 4.903 -2.475 1.00 0.00 O ATOM 416 CB ILE A 30 7.397 6.462 -2.840 1.00 0.00 C ATOM 417 CG1 ILE A 30 8.363 7.551 -2.360 1.00 0.00 C ATOM 418 CG2 ILE A 30 7.722 6.053 -4.272 1.00 0.00 C ATOM 419 CD1 ILE A 30 9.812 7.112 -2.332 1.00 0.00 C ATOM 0 H ILE A 30 6.104 6.843 -0.641 1.00 0.00 H new ATOM 0 HA ILE A 30 5.831 7.837 -3.371 1.00 0.00 H new ATOM 0 HB ILE A 30 7.512 5.586 -2.202 1.00 0.00 H new ATOM 0 HG12 ILE A 30 8.269 8.420 -3.011 1.00 0.00 H new ATOM 0 HG13 ILE A 30 8.070 7.869 -1.359 1.00 0.00 H new ATOM 0 HG21 ILE A 30 8.754 5.706 -4.326 1.00 0.00 H new ATOM 0 HG22 ILE A 30 7.052 5.251 -4.582 1.00 0.00 H new ATOM 0 HG23 ILE A 30 7.593 6.910 -4.933 1.00 0.00 H new ATOM 0 HD11 ILE A 30 10.435 7.935 -1.982 1.00 0.00 H new ATOM 0 HD12 ILE A 30 9.922 6.262 -1.658 1.00 0.00 H new ATOM 0 HD13 ILE A 30 10.124 6.822 -3.335 1.00 0.00 H new ATOM 431 N SER A 31 4.441 6.012 -4.403 1.00 0.00 N ATOM 432 CA SER A 31 3.504 5.043 -4.957 1.00 0.00 C ATOM 433 C SER A 31 4.143 3.665 -5.116 1.00 0.00 C ATOM 434 O SER A 31 5.142 3.508 -5.813 1.00 0.00 O ATOM 435 CB SER A 31 2.997 5.545 -6.307 1.00 0.00 C ATOM 436 OG SER A 31 2.525 6.877 -6.199 1.00 0.00 O ATOM 0 H SER A 31 4.637 6.803 -5.017 1.00 0.00 H new ATOM 0 HA SER A 31 2.671 4.939 -4.262 1.00 0.00 H new ATOM 0 HB2 SER A 31 3.799 5.496 -7.044 1.00 0.00 H new ATOM 0 HB3 SER A 31 2.196 4.898 -6.664 1.00 0.00 H new ATOM 0 HG SER A 31 2.206 7.183 -7.074 1.00 0.00 H new TER 442 SER A 31