USER MOD reduce.3.24.130724 H: found=0, std=0, add=248, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 248 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 11 ASN : amide:sc= -2.06! C(o=-3.9!,f=-8.1!) USER MOD Set 1.2: A 32 SER OG : rot 42:sc= -1.88! USER MOD Set 2.1: A 6 HIS : no HE2:sc= -4.09! C(o=-10!,f=-15!) USER MOD Set 2.2: A 7 ASN : amide:sc= -6.16! C(o=-10!,f=-14!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 159:sc= -0.011 (180deg=-0.648) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 SER OG : rot -10:sc= 0.0148 USER MOD ----------------------------------------------------------------- ATOM 16 N CYS A 3 6.679 -6.959 6.883 1.00 0.00 N ATOM 17 CA CYS A 3 6.181 -6.093 5.772 1.00 0.00 C ATOM 18 C CYS A 3 4.901 -5.414 6.235 1.00 0.00 C ATOM 19 O CYS A 3 4.627 -5.296 7.414 1.00 0.00 O ATOM 20 CB CYS A 3 5.852 -6.941 4.538 1.00 0.00 C ATOM 21 SG CYS A 3 7.163 -8.143 4.224 1.00 0.00 S ATOM 0 HA CYS A 3 6.949 -5.364 5.514 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.905 -7.459 4.688 1.00 0.00 H new ATOM 0 HB3 CYS A 3 5.728 -6.295 3.669 1.00 0.00 H new ATOM 26 N LEU A 4 4.114 -4.985 5.303 1.00 0.00 N ATOM 27 CA LEU A 4 2.836 -4.326 5.638 1.00 0.00 C ATOM 28 C LEU A 4 1.694 -5.353 5.542 1.00 0.00 C ATOM 29 O LEU A 4 1.471 -5.921 4.503 1.00 0.00 O ATOM 30 CB LEU A 4 2.576 -3.213 4.616 1.00 0.00 C ATOM 31 CG LEU A 4 3.377 -1.923 4.935 1.00 0.00 C ATOM 32 CD1 LEU A 4 2.557 -0.685 4.549 1.00 0.00 C ATOM 33 CD2 LEU A 4 3.716 -1.826 6.426 1.00 0.00 C ATOM 0 H LEU A 4 4.306 -5.065 4.304 1.00 0.00 H new ATOM 0 HA LEU A 4 2.885 -3.917 6.647 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.843 -3.567 3.620 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.511 -2.982 4.597 1.00 0.00 H new ATOM 0 HG LEU A 4 4.302 -1.966 4.360 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.128 0.215 4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.335 -0.714 3.482 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.625 -0.676 5.113 1.00 0.00 H new ATOM 0 HD21 LEU A 4 4.277 -0.910 6.613 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.795 -1.812 7.008 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.318 -2.686 6.719 1.00 0.00 H new ATOM 45 N PRO A 5 0.966 -5.602 6.607 1.00 0.00 N ATOM 46 CA PRO A 5 -0.168 -6.576 6.577 1.00 0.00 C ATOM 47 C PRO A 5 -1.312 -6.110 5.665 1.00 0.00 C ATOM 48 O PRO A 5 -1.492 -4.929 5.419 1.00 0.00 O ATOM 49 CB PRO A 5 -0.637 -6.665 8.037 1.00 0.00 C ATOM 50 CG PRO A 5 0.479 -6.087 8.841 1.00 0.00 C ATOM 51 CD PRO A 5 1.119 -5.026 7.950 1.00 0.00 C ATOM 0 HA PRO A 5 0.145 -7.539 6.173 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -1.561 -6.108 8.189 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -0.836 -7.697 8.325 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.109 -5.649 9.768 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.202 -6.855 9.118 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.614 -4.064 8.039 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.166 -4.861 8.204 1.00 0.00 H new ATOM 59 N HIS A 6 -2.070 -7.037 5.156 1.00 0.00 N ATOM 60 CA HIS A 6 -3.198 -6.693 4.246 1.00 0.00 C ATOM 61 C HIS A 6 -3.963 -5.454 4.737 1.00 0.00 C ATOM 62 O HIS A 6 -3.960 -5.120 5.905 1.00 0.00 O ATOM 63 CB HIS A 6 -4.172 -7.872 4.188 1.00 0.00 C ATOM 64 CG HIS A 6 -5.189 -7.622 3.109 1.00 0.00 C ATOM 65 ND1 HIS A 6 -6.480 -7.198 3.393 1.00 0.00 N ATOM 66 CD2 HIS A 6 -5.122 -7.736 1.742 1.00 0.00 C ATOM 67 CE1 HIS A 6 -7.131 -7.074 2.222 1.00 0.00 C ATOM 68 NE2 HIS A 6 -6.348 -7.390 1.189 1.00 0.00 N ATOM 0 H HIS A 6 -1.955 -8.035 5.334 1.00 0.00 H new ATOM 0 HA HIS A 6 -2.782 -6.478 3.262 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -3.631 -8.796 3.987 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -4.669 -7.996 5.150 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -6.865 -7.014 4.320 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -4.251 -8.046 1.184 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -8.160 -6.758 2.130 1.00 0.00 H new ATOM 76 N ASN A 7 -4.637 -4.798 3.826 1.00 0.00 N ATOM 77 CA ASN A 7 -5.459 -3.591 4.150 1.00 0.00 C ATOM 78 C ASN A 7 -4.756 -2.603 5.097 1.00 0.00 C ATOM 79 O ASN A 7 -5.413 -1.796 5.727 1.00 0.00 O ATOM 80 CB ASN A 7 -6.792 -4.033 4.767 1.00 0.00 C ATOM 81 CG ASN A 7 -6.554 -4.746 6.100 1.00 0.00 C ATOM 82 OD1 ASN A 7 -5.770 -4.300 6.917 1.00 0.00 O ATOM 83 ND2 ASN A 7 -7.212 -5.843 6.358 1.00 0.00 N ATOM 0 H ASN A 7 -4.652 -5.058 2.840 1.00 0.00 H new ATOM 0 HA ASN A 7 -5.620 -3.060 3.212 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -7.434 -3.166 4.921 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -7.315 -4.698 4.080 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -7.069 -6.327 7.245 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -7.869 -6.217 5.673 1.00 0.00 H new ATOM 90 N ARG A 8 -3.452 -2.602 5.199 1.00 0.00 N ATOM 91 CA ARG A 8 -2.809 -1.588 6.099 1.00 0.00 C ATOM 92 C ARG A 8 -2.576 -0.295 5.319 1.00 0.00 C ATOM 93 O ARG A 8 -2.653 -0.255 4.109 1.00 0.00 O ATOM 94 CB ARG A 8 -1.472 -2.075 6.657 1.00 0.00 C ATOM 95 CG ARG A 8 -0.883 -0.983 7.566 1.00 0.00 C ATOM 96 CD ARG A 8 0.316 -1.521 8.331 1.00 0.00 C ATOM 97 NE ARG A 8 -0.137 -2.440 9.408 1.00 0.00 N ATOM 98 CZ ARG A 8 0.748 -2.997 10.187 1.00 0.00 C ATOM 99 NH1 ARG A 8 2.014 -2.747 10.000 1.00 0.00 N ATOM 100 NH2 ARG A 8 0.374 -3.814 11.133 1.00 0.00 N ATOM 0 H ARG A 8 -2.817 -3.237 4.716 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.484 -1.421 6.939 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -1.612 -2.998 7.219 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.783 -2.299 5.843 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.584 -0.124 6.966 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -1.643 -0.634 8.266 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.985 -2.047 7.650 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.883 -0.696 8.761 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.130 -2.633 9.536 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.305 -2.120 9.249 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.714 -3.178 10.604 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.616 -4.020 11.267 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.072 -4.246 11.739 1.00 0.00 H new ATOM 114 N PHE A 9 -2.298 0.764 6.022 1.00 0.00 N ATOM 115 CA PHE A 9 -2.061 2.087 5.371 1.00 0.00 C ATOM 116 C PHE A 9 -0.758 2.061 4.564 1.00 0.00 C ATOM 117 O PHE A 9 0.236 2.639 4.957 1.00 0.00 O ATOM 118 CB PHE A 9 -1.975 3.160 6.458 1.00 0.00 C ATOM 119 CG PHE A 9 -1.731 4.513 5.827 1.00 0.00 C ATOM 120 CD1 PHE A 9 -2.691 5.074 4.972 1.00 0.00 C ATOM 121 CD2 PHE A 9 -0.549 5.211 6.104 1.00 0.00 C ATOM 122 CE1 PHE A 9 -2.468 6.332 4.397 1.00 0.00 C ATOM 123 CE2 PHE A 9 -0.328 6.470 5.531 1.00 0.00 C ATOM 124 CZ PHE A 9 -1.287 7.029 4.676 1.00 0.00 C ATOM 0 H PHE A 9 -2.223 0.772 7.039 1.00 0.00 H new ATOM 0 HA PHE A 9 -2.883 2.308 4.690 1.00 0.00 H new ATOM 0 HB2 PHE A 9 -2.899 3.180 7.036 1.00 0.00 H new ATOM 0 HB3 PHE A 9 -1.170 2.922 7.153 1.00 0.00 H new ATOM 0 HD1 PHE A 9 -3.602 4.536 4.757 1.00 0.00 H new ATOM 0 HD2 PHE A 9 0.192 4.779 6.760 1.00 0.00 H new ATOM 0 HE1 PHE A 9 -3.207 6.764 3.739 1.00 0.00 H new ATOM 0 HE2 PHE A 9 0.582 7.010 5.748 1.00 0.00 H new ATOM 0 HZ PHE A 9 -1.115 7.998 4.232 1.00 0.00 H new ATOM 134 N CYS A 10 -0.759 1.404 3.434 1.00 0.00 N ATOM 135 CA CYS A 10 0.471 1.342 2.590 1.00 0.00 C ATOM 136 C CYS A 10 0.399 2.401 1.490 1.00 0.00 C ATOM 137 O CYS A 10 -0.636 2.619 0.899 1.00 0.00 O ATOM 138 CB CYS A 10 0.573 -0.040 1.927 1.00 0.00 C ATOM 139 SG CYS A 10 -0.621 -0.152 0.572 1.00 0.00 S ATOM 0 H CYS A 10 -1.564 0.904 3.057 1.00 0.00 H new ATOM 0 HA CYS A 10 1.340 1.521 3.223 1.00 0.00 H new ATOM 0 HB2 CYS A 10 1.583 -0.200 1.549 1.00 0.00 H new ATOM 0 HB3 CYS A 10 0.380 -0.822 2.661 1.00 0.00 H new ATOM 144 N ASN A 11 1.499 3.032 1.190 1.00 0.00 N ATOM 145 CA ASN A 11 1.514 4.042 0.094 1.00 0.00 C ATOM 146 C ASN A 11 2.783 3.828 -0.728 1.00 0.00 C ATOM 147 O ASN A 11 3.861 3.660 -0.191 1.00 0.00 O ATOM 148 CB ASN A 11 1.489 5.465 0.663 1.00 0.00 C ATOM 149 CG ASN A 11 0.041 5.929 0.836 1.00 0.00 C ATOM 150 OD1 ASN A 11 -0.571 6.409 -0.098 1.00 0.00 O ATOM 151 ND2 ASN A 11 -0.539 5.804 1.998 1.00 0.00 N ATOM 0 H ASN A 11 2.394 2.891 1.659 1.00 0.00 H new ATOM 0 HA ASN A 11 0.629 3.920 -0.531 1.00 0.00 H new ATOM 0 HB2 ASN A 11 2.006 5.492 1.622 1.00 0.00 H new ATOM 0 HB3 ASN A 11 2.020 6.143 -0.005 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -1.505 6.109 2.121 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -0.027 5.401 2.783 1.00 0.00 H new ATOM 158 N ALA A 12 2.666 3.817 -2.025 1.00 0.00 N ATOM 159 CA ALA A 12 3.862 3.598 -2.882 1.00 0.00 C ATOM 160 C ALA A 12 4.955 4.610 -2.525 1.00 0.00 C ATOM 161 O ALA A 12 6.133 4.324 -2.615 1.00 0.00 O ATOM 162 CB ALA A 12 3.475 3.773 -4.351 1.00 0.00 C ATOM 0 H ALA A 12 1.790 3.951 -2.530 1.00 0.00 H new ATOM 0 HA ALA A 12 4.238 2.588 -2.716 1.00 0.00 H new ATOM 0 HB1 ALA A 12 4.351 3.613 -4.980 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.703 3.049 -4.613 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.095 4.782 -4.509 1.00 0.00 H new ATOM 168 N LEU A 13 4.577 5.802 -2.149 1.00 0.00 N ATOM 169 CA LEU A 13 5.596 6.842 -1.817 1.00 0.00 C ATOM 170 C LEU A 13 5.832 6.911 -0.304 1.00 0.00 C ATOM 171 O LEU A 13 6.840 7.420 0.145 1.00 0.00 O ATOM 172 CB LEU A 13 5.095 8.196 -2.326 1.00 0.00 C ATOM 173 CG LEU A 13 6.050 9.315 -1.893 1.00 0.00 C ATOM 174 CD1 LEU A 13 7.452 9.052 -2.457 1.00 0.00 C ATOM 175 CD2 LEU A 13 5.529 10.650 -2.431 1.00 0.00 C ATOM 0 H LEU A 13 3.606 6.102 -2.057 1.00 0.00 H new ATOM 0 HA LEU A 13 6.541 6.584 -2.295 1.00 0.00 H new ATOM 0 HB2 LEU A 13 5.016 8.177 -3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 13 4.096 8.391 -1.937 1.00 0.00 H new ATOM 0 HG LEU A 13 6.103 9.347 -0.805 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.125 9.851 -2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.822 8.098 -2.081 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.406 9.020 -3.546 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.202 11.452 -2.128 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.480 10.609 -3.519 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.534 10.841 -2.030 1.00 0.00 H new ATOM 187 N SER A 14 4.919 6.427 0.493 1.00 0.00 N ATOM 188 CA SER A 14 5.124 6.506 1.970 1.00 0.00 C ATOM 189 C SER A 14 4.612 5.238 2.661 1.00 0.00 C ATOM 190 O SER A 14 3.533 5.218 3.216 1.00 0.00 O ATOM 191 CB SER A 14 4.363 7.716 2.509 1.00 0.00 C ATOM 192 OG SER A 14 4.566 7.808 3.910 1.00 0.00 O ATOM 0 H SER A 14 4.050 5.985 0.192 1.00 0.00 H new ATOM 0 HA SER A 14 6.190 6.603 2.174 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.709 8.626 2.019 1.00 0.00 H new ATOM 0 HB3 SER A 14 3.300 7.620 2.289 1.00 0.00 H new ATOM 0 HG SER A 14 4.081 8.584 4.261 1.00 0.00 H new ATOM 198 N GLY A 15 5.380 4.184 2.651 1.00 0.00 N ATOM 199 CA GLY A 15 4.927 2.934 3.327 1.00 0.00 C ATOM 200 C GLY A 15 5.717 1.736 2.776 1.00 0.00 C ATOM 201 O GLY A 15 5.787 1.542 1.578 1.00 0.00 O ATOM 0 H GLY A 15 6.297 4.133 2.207 1.00 0.00 H new ATOM 0 HA2 GLY A 15 5.075 3.016 4.404 1.00 0.00 H new ATOM 0 HA3 GLY A 15 3.860 2.786 3.163 1.00 0.00 H new ATOM 205 N PRO A 16 6.301 0.922 3.630 1.00 0.00 N ATOM 206 CA PRO A 16 7.078 -0.274 3.187 1.00 0.00 C ATOM 207 C PRO A 16 6.293 -1.153 2.216 1.00 0.00 C ATOM 208 O PRO A 16 5.104 -0.997 2.033 1.00 0.00 O ATOM 209 CB PRO A 16 7.367 -1.038 4.477 1.00 0.00 C ATOM 210 CG PRO A 16 7.313 -0.013 5.553 1.00 0.00 C ATOM 211 CD PRO A 16 6.298 1.041 5.102 1.00 0.00 C ATOM 0 HA PRO A 16 7.979 0.019 2.648 1.00 0.00 H new ATOM 0 HB2 PRO A 16 6.630 -1.824 4.644 1.00 0.00 H new ATOM 0 HB3 PRO A 16 8.344 -1.520 4.440 1.00 0.00 H new ATOM 0 HG2 PRO A 16 7.012 -0.461 6.500 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.294 0.436 5.710 1.00 0.00 H new ATOM 0 HD2 PRO A 16 5.309 0.848 5.517 1.00 0.00 H new ATOM 0 HD3 PRO A 16 6.589 2.041 5.424 1.00 0.00 H new ATOM 219 N ARG A 17 6.960 -2.071 1.588 1.00 0.00 N ATOM 220 CA ARG A 17 6.275 -2.955 0.625 1.00 0.00 C ATOM 221 C ARG A 17 5.504 -4.029 1.384 1.00 0.00 C ATOM 222 O ARG A 17 5.878 -4.419 2.472 1.00 0.00 O ATOM 223 CB ARG A 17 7.292 -3.623 -0.278 1.00 0.00 C ATOM 224 CG ARG A 17 6.579 -4.279 -1.464 1.00 0.00 C ATOM 225 CD ARG A 17 7.500 -5.314 -2.117 1.00 0.00 C ATOM 226 NE ARG A 17 8.673 -4.644 -2.754 1.00 0.00 N ATOM 227 CZ ARG A 17 9.094 -5.027 -3.934 1.00 0.00 C ATOM 228 NH1 ARG A 17 8.456 -5.960 -4.592 1.00 0.00 N ATOM 229 NH2 ARG A 17 10.150 -4.474 -4.461 1.00 0.00 N ATOM 0 H ARG A 17 7.958 -2.246 1.703 1.00 0.00 H new ATOM 0 HA ARG A 17 5.590 -2.360 0.021 1.00 0.00 H new ATOM 0 HB2 ARG A 17 8.013 -2.888 -0.636 1.00 0.00 H new ATOM 0 HB3 ARG A 17 7.852 -4.372 0.281 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.660 -4.758 -1.127 1.00 0.00 H new ATOM 0 HG3 ARG A 17 6.294 -3.521 -2.193 1.00 0.00 H new ATOM 0 HD2 ARG A 17 7.844 -6.027 -1.368 1.00 0.00 H new ATOM 0 HD3 ARG A 17 6.947 -5.880 -2.866 1.00 0.00 H new ATOM 0 HE ARG A 17 9.149 -3.884 -2.268 1.00 0.00 H new ATOM 0 HH11 ARG A 17 7.626 -6.393 -4.187 1.00 0.00 H new ATOM 0 HH12 ARG A 17 8.788 -6.254 -5.510 1.00 0.00 H new ATOM 0 HH21 ARG A 17 10.649 -3.743 -3.955 1.00 0.00 H new ATOM 0 HH22 ARG A 17 10.477 -4.773 -5.380 1.00 0.00 H new ATOM 243 N CYS A 18 4.437 -4.520 0.827 1.00 0.00 N ATOM 244 CA CYS A 18 3.673 -5.572 1.537 1.00 0.00 C ATOM 245 C CYS A 18 4.367 -6.914 1.399 1.00 0.00 C ATOM 246 O CYS A 18 5.041 -7.188 0.424 1.00 0.00 O ATOM 247 CB CYS A 18 2.261 -5.670 0.979 1.00 0.00 C ATOM 248 SG CYS A 18 1.109 -5.440 2.346 1.00 0.00 S ATOM 0 H CYS A 18 4.065 -4.241 -0.081 1.00 0.00 H new ATOM 0 HA CYS A 18 3.622 -5.303 2.592 1.00 0.00 H new ATOM 0 HB2 CYS A 18 2.100 -4.912 0.213 1.00 0.00 H new ATOM 0 HB3 CYS A 18 2.104 -6.640 0.506 1.00 0.00 H new ATOM 253 N CYS A 19 4.194 -7.763 2.372 1.00 0.00 N ATOM 254 CA CYS A 19 4.833 -9.099 2.300 1.00 0.00 C ATOM 255 C CYS A 19 4.156 -9.912 1.202 1.00 0.00 C ATOM 256 O CYS A 19 3.341 -9.419 0.436 1.00 0.00 O ATOM 257 CB CYS A 19 4.680 -9.843 3.634 1.00 0.00 C ATOM 258 SG CYS A 19 6.263 -9.927 4.530 1.00 0.00 S ATOM 0 H CYS A 19 3.639 -7.588 3.210 1.00 0.00 H new ATOM 0 HA CYS A 19 5.894 -8.972 2.085 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.937 -9.338 4.251 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.310 -10.852 3.450 1.00 0.00 H new ATOM 263 N SER A 20 4.482 -11.159 1.133 1.00 0.00 N ATOM 264 CA SER A 20 3.871 -12.027 0.096 1.00 0.00 C ATOM 265 C SER A 20 2.397 -12.237 0.427 1.00 0.00 C ATOM 266 O SER A 20 2.028 -12.427 1.569 1.00 0.00 O ATOM 267 CB SER A 20 4.585 -13.379 0.064 1.00 0.00 C ATOM 268 OG SER A 20 4.010 -14.190 -0.953 1.00 0.00 O ATOM 0 H SER A 20 5.148 -11.622 1.751 1.00 0.00 H new ATOM 0 HA SER A 20 3.967 -11.551 -0.880 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.649 -13.237 -0.126 1.00 0.00 H new ATOM 0 HB3 SER A 20 4.497 -13.873 1.032 1.00 0.00 H new ATOM 0 HG SER A 20 4.467 -15.057 -0.977 1.00 0.00 H new ATOM 274 N GLY A 21 1.554 -12.207 -0.565 1.00 0.00 N ATOM 275 CA GLY A 21 0.103 -12.411 -0.316 1.00 0.00 C ATOM 276 C GLY A 21 -0.612 -11.063 -0.197 1.00 0.00 C ATOM 277 O GLY A 21 -1.823 -11.017 -0.097 1.00 0.00 O ATOM 0 H GLY A 21 1.809 -12.049 -1.540 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.334 -12.991 -1.129 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.038 -12.987 0.599 1.00 0.00 H new ATOM 281 N LEU A 22 0.105 -9.957 -0.193 1.00 0.00 N ATOM 282 CA LEU A 22 -0.588 -8.645 -0.065 1.00 0.00 C ATOM 283 C LEU A 22 -0.014 -7.672 -1.108 1.00 0.00 C ATOM 284 O LEU A 22 1.050 -7.891 -1.650 1.00 0.00 O ATOM 285 CB LEU A 22 -0.379 -8.094 1.354 1.00 0.00 C ATOM 286 CG LEU A 22 0.257 -9.167 2.262 1.00 0.00 C ATOM 287 CD1 LEU A 22 0.912 -8.495 3.474 1.00 0.00 C ATOM 288 CD2 LEU A 22 -0.819 -10.156 2.747 1.00 0.00 C ATOM 0 H LEU A 22 1.121 -9.913 -0.272 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.657 -8.766 -0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 22 0.262 -7.213 1.318 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -1.334 -7.776 1.771 1.00 0.00 H new ATOM 0 HG LEU A 22 1.011 -9.709 1.692 1.00 0.00 H new ATOM 0 HD11 LEU A 22 1.360 -9.255 4.113 1.00 0.00 H new ATOM 0 HD12 LEU A 22 1.684 -7.805 3.134 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.158 -7.946 4.037 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.359 -10.909 3.387 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.581 -9.617 3.310 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.280 -10.643 1.887 1.00 0.00 H new ATOM 300 N LYS A 23 -0.712 -6.604 -1.404 1.00 0.00 N ATOM 301 CA LYS A 23 -0.195 -5.630 -2.422 1.00 0.00 C ATOM 302 C LYS A 23 -0.678 -4.220 -2.080 1.00 0.00 C ATOM 303 O LYS A 23 -1.658 -4.049 -1.402 1.00 0.00 O ATOM 304 CB LYS A 23 -0.695 -6.029 -3.810 1.00 0.00 C ATOM 305 CG LYS A 23 0.476 -6.431 -4.736 1.00 0.00 C ATOM 306 CD LYS A 23 0.503 -7.954 -4.914 1.00 0.00 C ATOM 307 CE LYS A 23 1.422 -8.316 -6.084 1.00 0.00 C ATOM 308 NZ LYS A 23 2.649 -7.471 -6.037 1.00 0.00 N ATOM 0 H LYS A 23 -1.612 -6.363 -0.989 1.00 0.00 H new ATOM 0 HA LYS A 23 0.895 -5.643 -2.415 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -1.394 -6.861 -3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -1.243 -5.198 -4.254 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.367 -5.945 -5.706 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.420 -6.089 -4.312 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.856 -8.431 -4.000 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.504 -8.327 -5.100 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.693 -9.371 -6.034 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.901 -8.165 -7.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.408 -7.931 -6.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 2.444 -6.539 -6.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.952 -7.353 -5.049 1.00 0.00 H new ATOM 322 N CYS A 24 0.005 -3.208 -2.539 1.00 0.00 N ATOM 323 CA CYS A 24 -0.430 -1.813 -2.221 1.00 0.00 C ATOM 324 C CYS A 24 -1.264 -1.217 -3.366 1.00 0.00 C ATOM 325 O CYS A 24 -0.737 -0.792 -4.375 1.00 0.00 O ATOM 326 CB CYS A 24 0.813 -0.942 -1.991 1.00 0.00 C ATOM 327 SG CYS A 24 0.369 0.541 -1.046 1.00 0.00 S ATOM 0 H CYS A 24 0.842 -3.283 -3.118 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.049 -1.838 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 24 1.571 -1.512 -1.454 1.00 0.00 H new ATOM 0 HB3 CYS A 24 1.248 -0.656 -2.948 1.00 0.00 H new ATOM 332 N LYS A 25 -2.568 -1.167 -3.204 1.00 0.00 N ATOM 333 CA LYS A 25 -3.450 -0.585 -4.255 1.00 0.00 C ATOM 334 C LYS A 25 -3.830 0.856 -3.911 1.00 0.00 C ATOM 335 O LYS A 25 -3.925 1.227 -2.762 1.00 0.00 O ATOM 336 CB LYS A 25 -4.713 -1.433 -4.364 1.00 0.00 C ATOM 337 CG LYS A 25 -4.545 -2.452 -5.495 1.00 0.00 C ATOM 338 CD LYS A 25 -4.731 -1.734 -6.842 1.00 0.00 C ATOM 339 CE LYS A 25 -4.005 -2.492 -7.962 1.00 0.00 C ATOM 340 NZ LYS A 25 -3.551 -1.518 -8.996 1.00 0.00 N ATOM 0 H LYS A 25 -3.058 -1.510 -2.378 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.914 -0.580 -5.204 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.902 -1.947 -3.422 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.576 -0.796 -4.558 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.558 -2.911 -5.445 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -5.275 -3.255 -5.391 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.793 -1.658 -7.076 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -4.345 -0.717 -6.774 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.151 -3.035 -7.556 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.670 -3.231 -8.408 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -3.058 -2.025 -9.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.375 -1.019 -9.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.903 -0.829 -8.563 1.00 0.00 H new ATOM 354 N GLU A 26 -4.049 1.660 -4.916 1.00 0.00 N ATOM 355 CA GLU A 26 -4.416 3.065 -4.711 1.00 0.00 C ATOM 356 C GLU A 26 -5.934 3.207 -4.578 1.00 0.00 C ATOM 357 O GLU A 26 -6.693 2.380 -5.046 1.00 0.00 O ATOM 358 CB GLU A 26 -3.957 3.850 -5.936 1.00 0.00 C ATOM 359 CG GLU A 26 -4.399 3.125 -7.222 1.00 0.00 C ATOM 360 CD GLU A 26 -5.180 4.091 -8.119 1.00 0.00 C ATOM 361 OE1 GLU A 26 -6.386 4.183 -7.948 1.00 0.00 O ATOM 362 OE2 GLU A 26 -4.559 4.732 -8.949 1.00 0.00 O ATOM 0 H GLU A 26 -3.983 1.380 -5.895 1.00 0.00 H new ATOM 0 HA GLU A 26 -3.947 3.438 -3.801 1.00 0.00 H new ATOM 0 HB2 GLU A 26 -4.378 4.855 -5.913 1.00 0.00 H new ATOM 0 HB3 GLU A 26 -2.872 3.958 -5.924 1.00 0.00 H new ATOM 0 HG2 GLU A 26 -3.527 2.744 -7.754 1.00 0.00 H new ATOM 0 HG3 GLU A 26 -5.020 2.265 -6.971 1.00 0.00 H new ATOM 369 N LEU A 27 -6.376 4.267 -3.958 1.00 0.00 N ATOM 370 CA LEU A 27 -7.840 4.500 -3.805 1.00 0.00 C ATOM 371 C LEU A 27 -8.187 5.886 -4.373 1.00 0.00 C ATOM 372 O LEU A 27 -9.242 6.076 -4.946 1.00 0.00 O ATOM 373 CB LEU A 27 -8.233 4.425 -2.326 1.00 0.00 C ATOM 374 CG LEU A 27 -9.372 3.401 -2.101 1.00 0.00 C ATOM 375 CD1 LEU A 27 -8.783 2.030 -1.753 1.00 0.00 C ATOM 376 CD2 LEU A 27 -10.257 3.875 -0.940 1.00 0.00 C ATOM 0 H LEU A 27 -5.781 4.987 -3.548 1.00 0.00 H new ATOM 0 HA LEU A 27 -8.391 3.733 -4.349 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -7.365 4.144 -1.730 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -8.551 5.409 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 27 -9.963 3.319 -3.013 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -9.591 1.316 -1.596 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -8.150 1.688 -2.572 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -8.188 2.110 -0.843 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -11.061 3.157 -0.778 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -9.656 3.957 -0.034 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -10.684 4.848 -1.182 1.00 0.00 H new ATOM 388 N SER A 28 -7.309 6.858 -4.224 1.00 0.00 N ATOM 389 CA SER A 28 -7.612 8.222 -4.762 1.00 0.00 C ATOM 390 C SER A 28 -6.373 9.137 -4.673 1.00 0.00 C ATOM 391 O SER A 28 -5.254 8.715 -4.899 1.00 0.00 O ATOM 392 CB SER A 28 -8.757 8.850 -3.962 1.00 0.00 C ATOM 393 OG SER A 28 -9.936 8.075 -4.133 1.00 0.00 O ATOM 0 H SER A 28 -6.407 6.764 -3.758 1.00 0.00 H new ATOM 0 HA SER A 28 -7.899 8.119 -5.808 1.00 0.00 H new ATOM 0 HB2 SER A 28 -8.492 8.900 -2.906 1.00 0.00 H new ATOM 0 HB3 SER A 28 -8.930 9.873 -4.296 1.00 0.00 H new ATOM 0 HG SER A 28 -9.794 7.415 -4.843 1.00 0.00 H new ATOM 399 N ILE A 29 -6.581 10.395 -4.354 1.00 0.00 N ATOM 400 CA ILE A 29 -5.462 11.372 -4.259 1.00 0.00 C ATOM 401 C ILE A 29 -4.541 11.006 -3.100 1.00 0.00 C ATOM 402 O ILE A 29 -4.502 11.679 -2.096 1.00 0.00 O ATOM 403 CB ILE A 29 -6.061 12.776 -4.047 1.00 0.00 C ATOM 404 CG1 ILE A 29 -4.977 13.770 -3.607 1.00 0.00 C ATOM 405 CG2 ILE A 29 -7.162 12.718 -2.980 1.00 0.00 C ATOM 406 CD1 ILE A 29 -5.481 15.203 -3.816 1.00 0.00 C ATOM 0 H ILE A 29 -7.501 10.787 -4.153 1.00 0.00 H new ATOM 0 HA ILE A 29 -4.872 11.356 -5.176 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.484 13.114 -4.993 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.727 13.611 -2.558 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.065 13.607 -4.181 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -7.581 13.714 -2.835 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -7.949 12.037 -3.305 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -6.740 12.362 -2.040 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.711 15.909 -3.504 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -5.709 15.358 -4.870 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -6.381 15.362 -3.223 1.00 0.00 H new ATOM 418 N TRP A 30 -3.783 9.952 -3.263 1.00 0.00 N ATOM 419 CA TRP A 30 -2.819 9.495 -2.200 1.00 0.00 C ATOM 420 C TRP A 30 -3.474 8.539 -1.199 1.00 0.00 C ATOM 421 O TRP A 30 -3.065 8.448 -0.059 1.00 0.00 O ATOM 422 CB TRP A 30 -2.246 10.715 -1.458 1.00 0.00 C ATOM 423 CG TRP A 30 -2.954 10.989 -0.145 1.00 0.00 C ATOM 424 CD1 TRP A 30 -2.327 11.491 0.946 1.00 0.00 C ATOM 425 CD2 TRP A 30 -4.369 10.818 0.252 1.00 0.00 C ATOM 426 NE1 TRP A 30 -3.242 11.657 1.964 1.00 0.00 N ATOM 427 CE2 TRP A 30 -4.506 11.259 1.594 1.00 0.00 C ATOM 428 CE3 TRP A 30 -5.537 10.340 -0.395 1.00 0.00 C ATOM 429 CZ2 TRP A 30 -5.733 11.234 2.258 1.00 0.00 C ATOM 430 CZ3 TRP A 30 -6.773 10.318 0.275 1.00 0.00 C ATOM 431 CH2 TRP A 30 -6.871 10.763 1.598 1.00 0.00 C ATOM 0 H TRP A 30 -3.787 9.373 -4.103 1.00 0.00 H new ATOM 0 HA TRP A 30 -2.016 8.950 -2.697 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -1.185 10.553 -1.267 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -2.324 11.594 -2.098 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -1.274 11.725 1.009 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -3.009 12.031 2.884 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.476 9.989 -1.414 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -5.803 11.578 3.279 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -7.653 9.955 -0.235 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -7.823 10.742 2.107 1.00 0.00 H new ATOM 442 N ASP A 31 -4.453 7.794 -1.621 1.00 0.00 N ATOM 443 CA ASP A 31 -5.091 6.814 -0.698 1.00 0.00 C ATOM 444 C ASP A 31 -4.727 5.404 -1.146 1.00 0.00 C ATOM 445 O ASP A 31 -5.244 4.908 -2.122 1.00 0.00 O ATOM 446 CB ASP A 31 -6.607 6.973 -0.738 1.00 0.00 C ATOM 447 CG ASP A 31 -7.253 5.934 0.181 1.00 0.00 C ATOM 448 OD1 ASP A 31 -6.547 5.042 0.625 1.00 0.00 O ATOM 449 OD2 ASP A 31 -8.442 6.045 0.426 1.00 0.00 O ATOM 0 H ASP A 31 -4.840 7.820 -2.564 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.738 6.991 0.318 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -6.886 7.978 -0.422 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -6.970 6.848 -1.758 1.00 0.00 H new ATOM 454 N SER A 32 -3.837 4.749 -0.451 1.00 0.00 N ATOM 455 CA SER A 32 -3.452 3.376 -0.855 1.00 0.00 C ATOM 456 C SER A 32 -3.368 2.470 0.379 1.00 0.00 C ATOM 457 O SER A 32 -2.915 2.877 1.431 1.00 0.00 O ATOM 458 CB SER A 32 -2.086 3.427 -1.540 1.00 0.00 C ATOM 459 OG SER A 32 -1.520 4.720 -1.369 1.00 0.00 O ATOM 0 H SER A 32 -3.363 5.109 0.377 1.00 0.00 H new ATOM 0 HA SER A 32 -4.200 2.975 -1.539 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.426 2.670 -1.116 1.00 0.00 H new ATOM 0 HB3 SER A 32 -2.190 3.201 -2.601 1.00 0.00 H new ATOM 0 HG SER A 32 -1.674 5.025 -0.451 1.00 0.00 H new ATOM 465 N ARG A 33 -3.773 1.231 0.246 1.00 0.00 N ATOM 466 CA ARG A 33 -3.689 0.290 1.393 1.00 0.00 C ATOM 467 C ARG A 33 -3.273 -1.079 0.886 1.00 0.00 C ATOM 468 O ARG A 33 -3.555 -1.443 -0.238 1.00 0.00 O ATOM 469 CB ARG A 33 -5.034 0.183 2.107 1.00 0.00 C ATOM 470 CG ARG A 33 -5.278 1.466 2.898 1.00 0.00 C ATOM 471 CD ARG A 33 -6.440 1.271 3.870 1.00 0.00 C ATOM 472 NE ARG A 33 -6.349 2.317 4.930 1.00 0.00 N ATOM 473 CZ ARG A 33 -6.647 2.039 6.177 1.00 0.00 C ATOM 474 NH1 ARG A 33 -7.094 0.858 6.512 1.00 0.00 N ATOM 475 NH2 ARG A 33 -6.506 2.959 7.091 1.00 0.00 N ATOM 0 H ARG A 33 -4.158 0.835 -0.611 1.00 0.00 H new ATOM 0 HA ARG A 33 -2.952 0.666 2.102 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -5.834 0.029 1.383 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -5.039 -0.678 2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -4.377 1.741 3.447 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.499 2.287 2.215 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -7.391 1.347 3.343 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -6.400 0.276 4.314 1.00 0.00 H new ATOM 0 HE ARG A 33 -6.051 3.260 4.682 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.215 0.138 5.800 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -7.322 0.656 7.486 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -6.166 3.886 6.834 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -6.735 2.752 8.063 1.00 0.00 H new ATOM 489 N CYS A 34 -2.591 -1.842 1.688 1.00 0.00 N ATOM 490 CA CYS A 34 -2.163 -3.171 1.207 1.00 0.00 C ATOM 491 C CYS A 34 -3.379 -3.993 0.789 1.00 0.00 C ATOM 492 O CYS A 34 -4.210 -4.359 1.592 1.00 0.00 O ATOM 493 CB CYS A 34 -1.408 -3.895 2.307 1.00 0.00 C ATOM 494 SG CYS A 34 0.358 -3.589 2.130 1.00 0.00 S ATOM 0 H CYS A 34 -2.317 -1.604 2.641 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.509 -3.043 0.345 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -1.751 -3.552 3.283 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.609 -4.965 2.256 1.00 0.00 H new ATOM 499 N LEU A 35 -3.473 -4.287 -0.470 1.00 0.00 N ATOM 500 CA LEU A 35 -4.618 -5.094 -0.981 1.00 0.00 C ATOM 501 C LEU A 35 -4.099 -6.095 -2.017 1.00 0.00 C ATOM 502 O LEU A 35 -4.080 -5.817 -3.201 1.00 0.00 O ATOM 503 CB LEU A 35 -5.638 -4.158 -1.631 1.00 0.00 C ATOM 504 CG LEU A 35 -6.821 -4.950 -2.201 1.00 0.00 C ATOM 505 CD1 LEU A 35 -7.606 -5.632 -1.071 1.00 0.00 C ATOM 506 CD2 LEU A 35 -7.737 -3.988 -2.976 1.00 0.00 C ATOM 0 H LEU A 35 -2.799 -4.001 -1.181 1.00 0.00 H new ATOM 0 HA LEU A 35 -5.093 -5.633 -0.162 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -5.997 -3.438 -0.896 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -5.159 -3.588 -2.427 1.00 0.00 H new ATOM 0 HG LEU A 35 -6.449 -5.725 -2.871 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -8.442 -6.189 -1.494 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -6.949 -6.315 -0.533 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -7.985 -4.876 -0.383 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -8.582 -4.541 -3.386 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -8.103 -3.213 -2.303 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -7.176 -3.527 -3.789 1.00 0.00 H new