USER MOD reduce.3.24.130724 H: found=0, std=0, add=206, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 208 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 Single : A 7 ASN : amide:sc= -0.396 K(o=-0.4,f=-3.4) USER MOD Single : A 9 ASN : amide:sc= -0.0857 K(o=-0.086,f=-3.2!) USER MOD Single : A 12 HIS : no HE2:sc= 0.0269! C(o=0.027!,f=-5.9!) USER MOD Single : A 14 HIS : no HD1:sc= -0.016 X(o=-0.016,f=-0.082) USER MOD Single : A 17 SER OG : rot 76:sc= 1.27 USER MOD Single : A 21 LYS NZ :NH3+ -135:sc= 1.87 (180deg=0.0282) USER MOD Single : A 32 THR OG1 : rot -4:sc= 0.768 USER MOD Single : A 34 THR OG1 : rot 131:sc= 0.271 USER MOD Single : A 37 LYS NZ :NH3+ -129:sc= 1.09 (180deg=-1.04) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD ----------------------------------------------------------------- ATOM 30 N GLY A 3 -5.246 2.006 0.040 1.00 0.00 N ATOM 31 CA GLY A 3 -4.792 3.222 -0.603 1.00 0.00 C ATOM 32 C GLY A 3 -5.499 3.475 -1.917 1.00 0.00 C ATOM 33 O GLY A 3 -6.512 4.169 -1.958 1.00 0.00 O ATOM 0 HA2 GLY A 3 -4.958 4.067 0.065 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -3.718 3.159 -0.777 1.00 0.00 H new ATOM 37 N CYS A 4 -4.967 2.911 -2.994 1.00 0.00 N ATOM 38 CA CYS A 4 -5.556 3.077 -4.318 1.00 0.00 C ATOM 39 C CYS A 4 -6.935 2.417 -4.388 1.00 0.00 C ATOM 40 O CYS A 4 -7.211 1.449 -3.671 1.00 0.00 O ATOM 41 CB CYS A 4 -4.628 2.487 -5.383 1.00 0.00 C ATOM 42 SG CYS A 4 -3.472 1.232 -4.750 1.00 0.00 S ATOM 0 H CYS A 4 -4.127 2.333 -2.977 1.00 0.00 H new ATOM 0 HA CYS A 4 -5.681 4.143 -4.509 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -5.235 2.042 -6.171 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -4.056 3.295 -5.839 1.00 0.00 H new ATOM 47 N PRO A 5 -7.827 2.930 -5.254 1.00 0.00 N ATOM 48 CA PRO A 5 -7.552 4.072 -6.131 1.00 0.00 C ATOM 49 C PRO A 5 -7.796 5.420 -5.452 1.00 0.00 C ATOM 50 O PRO A 5 -7.659 6.469 -6.076 1.00 0.00 O ATOM 51 CB PRO A 5 -8.549 3.882 -7.287 1.00 0.00 C ATOM 52 CG PRO A 5 -9.375 2.677 -6.943 1.00 0.00 C ATOM 53 CD PRO A 5 -9.179 2.425 -5.475 1.00 0.00 C ATOM 0 HA PRO A 5 -6.506 4.094 -6.437 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -9.179 4.764 -7.405 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.025 3.736 -8.232 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -10.427 2.851 -7.169 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -9.062 1.813 -7.529 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -9.915 2.953 -4.869 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -9.264 1.367 -5.229 1.00 0.00 H new ATOM 61 N PHE A 6 -8.150 5.377 -4.176 1.00 0.00 N ATOM 62 CA PHE A 6 -8.427 6.588 -3.410 1.00 0.00 C ATOM 63 C PHE A 6 -7.158 7.407 -3.182 1.00 0.00 C ATOM 64 O PHE A 6 -7.030 8.520 -3.687 1.00 0.00 O ATOM 65 CB PHE A 6 -9.071 6.227 -2.068 1.00 0.00 C ATOM 66 CG PHE A 6 -10.317 5.397 -2.206 1.00 0.00 C ATOM 67 CD1 PHE A 6 -10.245 4.013 -2.226 1.00 0.00 C ATOM 68 CD2 PHE A 6 -11.557 6.002 -2.318 1.00 0.00 C ATOM 69 CE1 PHE A 6 -11.387 3.248 -2.360 1.00 0.00 C ATOM 70 CE2 PHE A 6 -12.704 5.243 -2.450 1.00 0.00 C ATOM 71 CZ PHE A 6 -12.619 3.863 -2.470 1.00 0.00 C ATOM 0 H PHE A 6 -8.253 4.512 -3.645 1.00 0.00 H new ATOM 0 HA PHE A 6 -9.120 7.199 -3.988 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -8.347 5.683 -1.461 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.312 7.144 -1.531 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -9.285 3.527 -2.136 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -11.629 7.079 -2.302 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -11.317 2.170 -2.379 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.666 5.727 -2.537 1.00 0.00 H new ATOM 0 HZ PHE A 6 -13.514 3.267 -2.571 1.00 0.00 H new ATOM 81 N ASN A 7 -6.223 6.859 -2.420 1.00 0.00 N ATOM 82 CA ASN A 7 -4.978 7.558 -2.136 1.00 0.00 C ATOM 83 C ASN A 7 -3.782 6.619 -2.266 1.00 0.00 C ATOM 84 O ASN A 7 -3.283 6.069 -1.273 1.00 0.00 O ATOM 85 CB ASN A 7 -5.015 8.182 -0.740 1.00 0.00 C ATOM 86 CG ASN A 7 -4.076 9.368 -0.616 1.00 0.00 C ATOM 87 OD1 ASN A 7 -3.058 9.450 -1.303 1.00 0.00 O ATOM 88 ND2 ASN A 7 -4.410 10.295 0.270 1.00 0.00 N ATOM 0 H ASN A 7 -6.301 5.938 -1.989 1.00 0.00 H new ATOM 0 HA ASN A 7 -4.867 8.356 -2.870 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -6.032 8.501 -0.514 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -4.745 7.429 -0.000 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -3.815 11.113 0.401 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -5.262 10.191 0.821 1.00 0.00 H new ATOM 95 N GLU A 8 -3.330 6.436 -3.500 1.00 0.00 N ATOM 96 CA GLU A 8 -2.191 5.573 -3.775 1.00 0.00 C ATOM 97 C GLU A 8 -0.951 6.133 -3.105 1.00 0.00 C ATOM 98 O GLU A 8 -0.206 5.403 -2.469 1.00 0.00 O ATOM 99 CB GLU A 8 -1.966 5.443 -5.285 1.00 0.00 C ATOM 100 CG GLU A 8 -1.382 4.103 -5.721 1.00 0.00 C ATOM 101 CD GLU A 8 0.074 3.924 -5.329 1.00 0.00 C ATOM 102 OE1 GLU A 8 0.893 4.807 -5.646 1.00 0.00 O ATOM 103 OE2 GLU A 8 0.404 2.895 -4.703 1.00 0.00 O ATOM 0 H GLU A 8 -3.736 6.875 -4.326 1.00 0.00 H new ATOM 0 HA GLU A 8 -2.397 4.581 -3.374 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -2.917 5.595 -5.796 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -1.298 6.240 -5.611 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.971 3.298 -5.281 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -1.473 4.010 -6.803 1.00 0.00 H new ATOM 110 N ASN A 9 -0.766 7.443 -3.224 1.00 0.00 N ATOM 111 CA ASN A 9 0.380 8.123 -2.632 1.00 0.00 C ATOM 112 C ASN A 9 0.482 7.819 -1.145 1.00 0.00 C ATOM 113 O ASN A 9 1.576 7.604 -0.627 1.00 0.00 O ATOM 114 CB ASN A 9 0.284 9.638 -2.838 1.00 0.00 C ATOM 115 CG ASN A 9 0.329 10.049 -4.298 1.00 0.00 C ATOM 116 OD1 ASN A 9 -0.270 9.410 -5.160 1.00 0.00 O ATOM 117 ND2 ASN A 9 1.042 11.127 -4.588 1.00 0.00 N ATOM 0 H ASN A 9 -1.401 8.060 -3.730 1.00 0.00 H new ATOM 0 HA ASN A 9 1.275 7.753 -3.133 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -0.643 10.000 -2.394 1.00 0.00 H new ATOM 0 HB3 ASN A 9 1.103 10.123 -2.306 1.00 0.00 H new ATOM 0 HD21 ASN A 9 1.107 11.451 -5.553 1.00 0.00 H new ATOM 0 HD22 ASN A 9 1.526 11.633 -3.846 1.00 0.00 H new ATOM 124 N GLU A 10 -0.659 7.794 -0.465 1.00 0.00 N ATOM 125 CA GLU A 10 -0.681 7.501 0.963 1.00 0.00 C ATOM 126 C GLU A 10 -0.268 6.062 1.194 1.00 0.00 C ATOM 127 O GLU A 10 0.705 5.807 1.894 1.00 0.00 O ATOM 128 CB GLU A 10 -2.067 7.759 1.569 1.00 0.00 C ATOM 129 CG GLU A 10 -2.122 7.626 3.091 1.00 0.00 C ATOM 130 CD GLU A 10 -2.259 6.186 3.561 1.00 0.00 C ATOM 131 OE1 GLU A 10 -3.175 5.489 3.078 1.00 0.00 O ATOM 132 OE2 GLU A 10 -1.447 5.750 4.412 1.00 0.00 O ATOM 0 H GLU A 10 -1.575 7.972 -0.876 1.00 0.00 H new ATOM 0 HA GLU A 10 0.025 8.167 1.459 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.391 8.762 1.292 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.779 7.061 1.129 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -1.217 8.057 3.520 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -2.963 8.207 3.470 1.00 0.00 H new ATOM 139 N CYS A 11 -0.990 5.129 0.579 1.00 0.00 N ATOM 140 CA CYS A 11 -0.685 3.708 0.738 1.00 0.00 C ATOM 141 C CYS A 11 0.767 3.431 0.375 1.00 0.00 C ATOM 142 O CYS A 11 1.481 2.717 1.087 1.00 0.00 O ATOM 143 CB CYS A 11 -1.611 2.872 -0.142 1.00 0.00 C ATOM 144 SG CYS A 11 -1.105 1.131 -0.358 1.00 0.00 S ATOM 0 H CYS A 11 -1.784 5.328 -0.029 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.842 3.434 1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -2.613 2.893 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -1.675 3.341 -1.124 1.00 0.00 H new ATOM 149 N HIS A 12 1.193 4.025 -0.724 1.00 0.00 N ATOM 150 CA HIS A 12 2.547 3.876 -1.214 1.00 0.00 C ATOM 151 C HIS A 12 3.550 4.393 -0.193 1.00 0.00 C ATOM 152 O HIS A 12 4.437 3.659 0.234 1.00 0.00 O ATOM 153 CB HIS A 12 2.709 4.634 -2.530 1.00 0.00 C ATOM 154 CG HIS A 12 3.566 3.926 -3.524 1.00 0.00 C ATOM 155 ND1 HIS A 12 3.057 3.165 -4.546 1.00 0.00 N ATOM 156 CD2 HIS A 12 4.906 3.873 -3.647 1.00 0.00 C ATOM 157 CE1 HIS A 12 4.047 2.669 -5.259 1.00 0.00 C ATOM 158 NE2 HIS A 12 5.187 3.085 -4.735 1.00 0.00 N ATOM 0 H HIS A 12 0.606 4.626 -1.303 1.00 0.00 H new ATOM 0 HA HIS A 12 2.739 2.816 -1.381 1.00 0.00 H new ATOM 0 HB2 HIS A 12 1.724 4.803 -2.966 1.00 0.00 H new ATOM 0 HB3 HIS A 12 3.139 5.614 -2.325 1.00 0.00 H new ATOM 0 HD1 HIS A 12 2.065 3.008 -4.726 1.00 0.00 H new ATOM 0 HD2 HIS A 12 5.627 4.361 -3.007 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.945 2.031 -6.124 1.00 0.00 H new ATOM 167 N ALA A 13 3.392 5.648 0.216 1.00 0.00 N ATOM 168 CA ALA A 13 4.300 6.256 1.180 1.00 0.00 C ATOM 169 C ALA A 13 4.235 5.525 2.512 1.00 0.00 C ATOM 170 O ALA A 13 5.252 5.333 3.172 1.00 0.00 O ATOM 171 CB ALA A 13 3.980 7.731 1.367 1.00 0.00 C ATOM 0 H ALA A 13 2.644 6.263 -0.105 1.00 0.00 H new ATOM 0 HA ALA A 13 5.314 6.173 0.790 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.670 8.164 2.091 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.082 8.249 0.413 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.958 7.838 1.731 1.00 0.00 H new ATOM 177 N HIS A 14 3.033 5.115 2.895 1.00 0.00 N ATOM 178 CA HIS A 14 2.821 4.393 4.138 1.00 0.00 C ATOM 179 C HIS A 14 3.645 3.115 4.138 1.00 0.00 C ATOM 180 O HIS A 14 4.446 2.881 5.042 1.00 0.00 O ATOM 181 CB HIS A 14 1.336 4.065 4.302 1.00 0.00 C ATOM 182 CG HIS A 14 0.966 3.580 5.665 1.00 0.00 C ATOM 183 ND1 HIS A 14 1.425 4.162 6.826 1.00 0.00 N ATOM 184 CD2 HIS A 14 0.178 2.550 6.049 1.00 0.00 C ATOM 185 CE1 HIS A 14 0.936 3.512 7.865 1.00 0.00 C ATOM 186 NE2 HIS A 14 0.172 2.528 7.423 1.00 0.00 N ATOM 0 H HIS A 14 2.183 5.274 2.354 1.00 0.00 H new ATOM 0 HA HIS A 14 3.137 5.017 4.974 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.751 4.956 4.074 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.060 3.306 3.570 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.349 1.870 5.396 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.128 3.745 8.902 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.337 1.863 8.005 1.00 0.00 H new ATOM 195 N CYS A 15 3.453 2.310 3.103 1.00 0.00 N ATOM 196 CA CYS A 15 4.182 1.057 2.956 1.00 0.00 C ATOM 197 C CYS A 15 5.684 1.328 2.905 1.00 0.00 C ATOM 198 O CYS A 15 6.492 0.629 3.519 1.00 0.00 O ATOM 199 CB CYS A 15 3.720 0.332 1.688 1.00 0.00 C ATOM 200 SG CYS A 15 4.789 -1.050 1.177 1.00 0.00 S ATOM 0 H CYS A 15 2.795 2.503 2.348 1.00 0.00 H new ATOM 0 HA CYS A 15 3.977 0.419 3.816 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.710 -0.046 1.848 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.665 1.053 0.872 1.00 0.00 H new ATOM 205 N LEU A 16 6.040 2.385 2.203 1.00 0.00 N ATOM 206 CA LEU A 16 7.431 2.789 2.056 1.00 0.00 C ATOM 207 C LEU A 16 8.039 3.168 3.404 1.00 0.00 C ATOM 208 O LEU A 16 9.253 3.058 3.606 1.00 0.00 O ATOM 209 CB LEU A 16 7.527 3.973 1.093 1.00 0.00 C ATOM 210 CG LEU A 16 7.908 3.621 -0.352 1.00 0.00 C ATOM 211 CD1 LEU A 16 7.051 2.479 -0.875 1.00 0.00 C ATOM 212 CD2 LEU A 16 7.764 4.838 -1.256 1.00 0.00 C ATOM 0 H LEU A 16 5.377 2.990 1.718 1.00 0.00 H new ATOM 0 HA LEU A 16 7.991 1.945 1.655 1.00 0.00 H new ATOM 0 HB2 LEU A 16 6.567 4.488 1.082 1.00 0.00 H new ATOM 0 HB3 LEU A 16 8.262 4.677 1.483 1.00 0.00 H new ATOM 0 HG LEU A 16 8.950 3.302 -0.356 1.00 0.00 H new ATOM 0 HD11 LEU A 16 7.339 2.248 -1.900 1.00 0.00 H new ATOM 0 HD12 LEU A 16 7.197 1.598 -0.249 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.001 2.771 -0.851 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.039 4.568 -2.276 1.00 0.00 H new ATOM 0 HD22 LEU A 16 6.731 5.184 -1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.420 5.634 -0.902 1.00 0.00 H new ATOM 224 N SER A 17 7.186 3.598 4.325 1.00 0.00 N ATOM 225 CA SER A 17 7.629 4.010 5.649 1.00 0.00 C ATOM 226 C SER A 17 7.865 2.816 6.575 1.00 0.00 C ATOM 227 O SER A 17 8.560 2.945 7.580 1.00 0.00 O ATOM 228 CB SER A 17 6.607 4.959 6.279 1.00 0.00 C ATOM 229 OG SER A 17 6.373 6.086 5.453 1.00 0.00 O ATOM 0 H SER A 17 6.179 3.670 4.177 1.00 0.00 H new ATOM 0 HA SER A 17 8.581 4.526 5.524 1.00 0.00 H new ATOM 0 HB2 SER A 17 5.670 4.428 6.447 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.966 5.288 7.254 1.00 0.00 H new ATOM 0 HG SER A 17 5.807 5.825 4.697 1.00 0.00 H new ATOM 235 N ILE A 18 7.317 1.648 6.244 1.00 0.00 N ATOM 236 CA ILE A 18 7.502 0.489 7.110 1.00 0.00 C ATOM 237 C ILE A 18 8.673 -0.370 6.645 1.00 0.00 C ATOM 238 O ILE A 18 8.668 -1.591 6.794 1.00 0.00 O ATOM 239 CB ILE A 18 6.225 -0.375 7.261 1.00 0.00 C ATOM 240 CG1 ILE A 18 5.550 -0.622 5.912 1.00 0.00 C ATOM 241 CG2 ILE A 18 5.254 0.290 8.228 1.00 0.00 C ATOM 242 CD1 ILE A 18 4.384 -1.585 5.979 1.00 0.00 C ATOM 0 H ILE A 18 6.757 1.482 5.407 1.00 0.00 H new ATOM 0 HA ILE A 18 7.728 0.891 8.098 1.00 0.00 H new ATOM 0 HB ILE A 18 6.521 -1.344 7.663 1.00 0.00 H new ATOM 0 HG12 ILE A 18 5.201 0.330 5.512 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.290 -1.010 5.212 1.00 0.00 H new ATOM 0 HG21 ILE A 18 4.360 -0.326 8.327 1.00 0.00 H new ATOM 0 HG22 ILE A 18 5.729 0.399 9.203 1.00 0.00 H new ATOM 0 HG23 ILE A 18 4.977 1.273 7.847 1.00 0.00 H new ATOM 0 HD11 ILE A 18 3.957 -1.709 4.984 1.00 0.00 H new ATOM 0 HD12 ILE A 18 4.730 -2.550 6.349 1.00 0.00 H new ATOM 0 HD13 ILE A 18 3.624 -1.190 6.653 1.00 0.00 H new ATOM 254 N GLY A 19 9.665 0.279 6.052 1.00 0.00 N ATOM 255 CA GLY A 19 10.850 -0.418 5.592 1.00 0.00 C ATOM 256 C GLY A 19 10.778 -0.798 4.131 1.00 0.00 C ATOM 257 O GLY A 19 11.780 -0.728 3.412 1.00 0.00 O ATOM 0 H GLY A 19 9.670 1.284 5.880 1.00 0.00 H new ATOM 0 HA2 GLY A 19 11.723 0.213 5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 19 10.991 -1.318 6.190 1.00 0.00 H new ATOM 261 N ARG A 20 9.589 -1.168 3.685 1.00 0.00 N ATOM 262 CA ARG A 20 9.374 -1.578 2.302 1.00 0.00 C ATOM 263 C ARG A 20 9.706 -0.439 1.341 1.00 0.00 C ATOM 264 O ARG A 20 9.596 0.732 1.692 1.00 0.00 O ATOM 265 CB ARG A 20 7.931 -2.039 2.102 1.00 0.00 C ATOM 266 CG ARG A 20 7.621 -3.378 2.754 1.00 0.00 C ATOM 267 CD ARG A 20 7.328 -3.237 4.240 1.00 0.00 C ATOM 268 NE ARG A 20 6.811 -4.477 4.809 1.00 0.00 N ATOM 269 CZ ARG A 20 6.904 -4.821 6.091 1.00 0.00 C ATOM 270 NH1 ARG A 20 7.484 -4.008 6.968 1.00 0.00 N ATOM 271 NH2 ARG A 20 6.406 -5.982 6.496 1.00 0.00 N ATOM 0 H ARG A 20 8.750 -1.194 4.264 1.00 0.00 H new ATOM 0 HA ARG A 20 10.041 -2.413 2.086 1.00 0.00 H new ATOM 0 HB2 ARG A 20 7.258 -1.283 2.507 1.00 0.00 H new ATOM 0 HB3 ARG A 20 7.726 -2.109 1.034 1.00 0.00 H new ATOM 0 HG2 ARG A 20 6.764 -3.833 2.258 1.00 0.00 H new ATOM 0 HG3 ARG A 20 8.465 -4.053 2.614 1.00 0.00 H new ATOM 0 HD2 ARG A 20 8.239 -2.948 4.765 1.00 0.00 H new ATOM 0 HD3 ARG A 20 6.604 -2.437 4.394 1.00 0.00 H new ATOM 0 HE ARG A 20 6.344 -5.128 4.178 1.00 0.00 H new ATOM 0 HH11 ARG A 20 7.862 -3.112 6.660 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.551 -4.280 7.949 1.00 0.00 H new ATOM 0 HH21 ARG A 20 5.955 -6.605 5.826 1.00 0.00 H new ATOM 0 HH22 ARG A 20 6.474 -6.252 7.477 1.00 0.00 H new ATOM 285 N LYS A 21 10.148 -0.781 0.140 1.00 0.00 N ATOM 286 CA LYS A 21 10.506 0.233 -0.844 1.00 0.00 C ATOM 287 C LYS A 21 9.460 0.352 -1.942 1.00 0.00 C ATOM 288 O LYS A 21 9.441 1.327 -2.690 1.00 0.00 O ATOM 289 CB LYS A 21 11.885 -0.061 -1.433 1.00 0.00 C ATOM 290 CG LYS A 21 13.021 0.267 -0.476 1.00 0.00 C ATOM 291 CD LYS A 21 13.066 1.756 -0.161 1.00 0.00 C ATOM 292 CE LYS A 21 13.333 2.016 1.315 1.00 0.00 C ATOM 293 NZ LYS A 21 12.151 1.698 2.166 1.00 0.00 N ATOM 0 H LYS A 21 10.267 -1.743 -0.176 1.00 0.00 H new ATOM 0 HA LYS A 21 10.543 1.194 -0.331 1.00 0.00 H new ATOM 0 HB2 LYS A 21 11.940 -1.115 -1.707 1.00 0.00 H new ATOM 0 HB3 LYS A 21 12.012 0.514 -2.350 1.00 0.00 H new ATOM 0 HG2 LYS A 21 12.896 -0.299 0.447 1.00 0.00 H new ATOM 0 HG3 LYS A 21 13.970 -0.043 -0.914 1.00 0.00 H new ATOM 0 HD2 LYS A 21 13.844 2.230 -0.760 1.00 0.00 H new ATOM 0 HD3 LYS A 21 12.120 2.216 -0.445 1.00 0.00 H new ATOM 0 HE2 LYS A 21 14.184 1.417 1.640 1.00 0.00 H new ATOM 0 HE3 LYS A 21 13.608 3.062 1.454 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 12.004 2.463 2.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 11.306 1.605 1.566 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 12.317 0.804 2.671 1.00 0.00 H new ATOM 307 N PHE A 22 8.588 -0.641 -2.031 1.00 0.00 N ATOM 308 CA PHE A 22 7.520 -0.642 -3.024 1.00 0.00 C ATOM 309 C PHE A 22 6.293 -1.317 -2.443 1.00 0.00 C ATOM 310 O PHE A 22 6.390 -2.080 -1.481 1.00 0.00 O ATOM 311 CB PHE A 22 7.910 -1.373 -4.315 1.00 0.00 C ATOM 312 CG PHE A 22 9.278 -1.042 -4.848 1.00 0.00 C ATOM 313 CD1 PHE A 22 9.477 0.093 -5.618 1.00 0.00 C ATOM 314 CD2 PHE A 22 10.361 -1.866 -4.583 1.00 0.00 C ATOM 315 CE1 PHE A 22 10.728 0.401 -6.114 1.00 0.00 C ATOM 316 CE2 PHE A 22 11.615 -1.563 -5.076 1.00 0.00 C ATOM 317 CZ PHE A 22 11.800 -0.428 -5.842 1.00 0.00 C ATOM 0 H PHE A 22 8.598 -1.461 -1.425 1.00 0.00 H new ATOM 0 HA PHE A 22 7.320 0.399 -3.276 1.00 0.00 H new ATOM 0 HB2 PHE A 22 7.857 -2.447 -4.136 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.172 -1.141 -5.083 1.00 0.00 H new ATOM 0 HD1 PHE A 22 8.643 0.745 -5.833 1.00 0.00 H new ATOM 0 HD2 PHE A 22 10.223 -2.754 -3.985 1.00 0.00 H new ATOM 0 HE1 PHE A 22 10.869 1.288 -6.714 1.00 0.00 H new ATOM 0 HE2 PHE A 22 12.451 -2.213 -4.863 1.00 0.00 H new ATOM 0 HZ PHE A 22 12.780 -0.189 -6.227 1.00 0.00 H new ATOM 327 N GLY A 23 5.158 -1.057 -3.055 1.00 0.00 N ATOM 328 CA GLY A 23 3.911 -1.633 -2.600 1.00 0.00 C ATOM 329 C GLY A 23 2.720 -0.883 -3.139 1.00 0.00 C ATOM 330 O GLY A 23 2.831 0.288 -3.501 1.00 0.00 O ATOM 0 H GLY A 23 5.073 -0.450 -3.870 1.00 0.00 H new ATOM 0 HA2 GLY A 23 3.856 -2.676 -2.913 1.00 0.00 H new ATOM 0 HA3 GLY A 23 3.883 -1.625 -1.510 1.00 0.00 H new ATOM 334 N PHE A 24 1.597 -1.567 -3.208 1.00 0.00 N ATOM 335 CA PHE A 24 0.357 -0.989 -3.696 1.00 0.00 C ATOM 336 C PHE A 24 -0.768 -1.404 -2.761 1.00 0.00 C ATOM 337 O PHE A 24 -0.503 -1.936 -1.692 1.00 0.00 O ATOM 338 CB PHE A 24 0.071 -1.430 -5.141 1.00 0.00 C ATOM 339 CG PHE A 24 0.134 -2.920 -5.368 1.00 0.00 C ATOM 340 CD1 PHE A 24 1.353 -3.566 -5.514 1.00 0.00 C ATOM 341 CD2 PHE A 24 -1.028 -3.669 -5.446 1.00 0.00 C ATOM 342 CE1 PHE A 24 1.410 -4.929 -5.729 1.00 0.00 C ATOM 343 CE2 PHE A 24 -0.978 -5.033 -5.661 1.00 0.00 C ATOM 344 CZ PHE A 24 0.243 -5.664 -5.803 1.00 0.00 C ATOM 0 H PHE A 24 1.516 -2.544 -2.927 1.00 0.00 H new ATOM 0 HA PHE A 24 0.439 0.098 -3.709 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -0.919 -1.074 -5.426 1.00 0.00 H new ATOM 0 HB3 PHE A 24 0.787 -0.944 -5.804 1.00 0.00 H new ATOM 0 HD1 PHE A 24 2.269 -2.996 -5.459 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.985 -3.181 -5.337 1.00 0.00 H new ATOM 0 HE1 PHE A 24 2.366 -5.420 -5.839 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.892 -5.605 -5.718 1.00 0.00 H new ATOM 0 HZ PHE A 24 0.285 -6.730 -5.972 1.00 0.00 H new ATOM 354 N CYS A 25 -2.011 -1.171 -3.135 1.00 0.00 N ATOM 355 CA CYS A 25 -3.124 -1.545 -2.274 1.00 0.00 C ATOM 356 C CYS A 25 -3.505 -3.008 -2.473 1.00 0.00 C ATOM 357 O CYS A 25 -3.490 -3.518 -3.590 1.00 0.00 O ATOM 358 CB CYS A 25 -4.324 -0.640 -2.534 1.00 0.00 C ATOM 359 SG CYS A 25 -4.662 -0.347 -4.297 1.00 0.00 S ATOM 0 H CYS A 25 -2.277 -0.731 -4.016 1.00 0.00 H new ATOM 0 HA CYS A 25 -2.808 -1.418 -1.238 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -5.207 -1.084 -2.074 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -4.156 0.318 -2.043 1.00 0.00 H new ATOM 364 N ALA A 26 -3.852 -3.672 -1.378 1.00 0.00 N ATOM 365 CA ALA A 26 -4.215 -5.077 -1.424 1.00 0.00 C ATOM 366 C ALA A 26 -5.723 -5.261 -1.355 1.00 0.00 C ATOM 367 O ALA A 26 -6.386 -4.733 -0.458 1.00 0.00 O ATOM 368 CB ALA A 26 -3.531 -5.825 -0.290 1.00 0.00 C ATOM 0 H ALA A 26 -3.889 -3.257 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.877 -5.488 -2.376 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.808 -6.879 -0.330 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -2.450 -5.729 -0.391 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -3.845 -5.404 0.665 1.00 0.00 H new ATOM 448 N THR A 32 -6.105 -3.455 3.216 1.00 0.00 N ATOM 449 CA THR A 32 -4.704 -3.164 3.491 1.00 0.00 C ATOM 450 C THR A 32 -3.936 -2.862 2.205 1.00 0.00 C ATOM 451 O THR A 32 -4.532 -2.552 1.166 1.00 0.00 O ATOM 452 CB THR A 32 -4.040 -4.349 4.226 1.00 0.00 C ATOM 453 OG1 THR A 32 -5.047 -5.242 4.720 1.00 0.00 O ATOM 454 CG2 THR A 32 -3.186 -3.859 5.388 1.00 0.00 C ATOM 0 HA THR A 32 -4.671 -2.280 4.128 1.00 0.00 H new ATOM 0 HB THR A 32 -3.398 -4.872 3.517 1.00 0.00 H new ATOM 0 HG1 THR A 32 -5.934 -4.868 4.537 1.00 0.00 H new ATOM 0 HG21 THR A 32 -2.729 -4.712 5.889 1.00 0.00 H new ATOM 0 HG22 THR A 32 -2.405 -3.198 5.012 1.00 0.00 H new ATOM 0 HG23 THR A 32 -3.812 -3.315 6.095 1.00 0.00 H new ATOM 462 N CYS A 33 -2.615 -2.940 2.283 1.00 0.00 N ATOM 463 CA CYS A 33 -1.754 -2.683 1.140 1.00 0.00 C ATOM 464 C CYS A 33 -0.789 -3.845 0.933 1.00 0.00 C ATOM 465 O CYS A 33 -0.335 -4.464 1.896 1.00 0.00 O ATOM 466 CB CYS A 33 -0.977 -1.378 1.337 1.00 0.00 C ATOM 467 SG CYS A 33 -1.994 0.130 1.170 1.00 0.00 S ATOM 0 H CYS A 33 -2.113 -3.182 3.137 1.00 0.00 H new ATOM 0 HA CYS A 33 -2.379 -2.584 0.252 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -0.519 -1.386 2.326 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -0.165 -1.338 0.610 1.00 0.00 H new ATOM 472 N THR A 34 -0.497 -4.139 -0.321 1.00 0.00 N ATOM 473 CA THR A 34 0.406 -5.217 -0.677 1.00 0.00 C ATOM 474 C THR A 34 1.794 -4.677 -0.975 1.00 0.00 C ATOM 475 O THR A 34 2.042 -4.144 -2.059 1.00 0.00 O ATOM 476 CB THR A 34 -0.099 -5.967 -1.916 1.00 0.00 C ATOM 477 OG1 THR A 34 -1.303 -5.361 -2.398 1.00 0.00 O ATOM 478 CG2 THR A 34 -0.345 -7.435 -1.600 1.00 0.00 C ATOM 0 H THR A 34 -0.880 -3.636 -1.122 1.00 0.00 H new ATOM 0 HA THR A 34 0.448 -5.899 0.172 1.00 0.00 H new ATOM 0 HB THR A 34 0.668 -5.907 -2.689 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.225 -5.201 -3.362 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.703 -7.945 -2.495 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.585 -7.896 -1.267 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.094 -7.517 -0.812 1.00 0.00 H new ATOM 486 N CYS A 35 2.689 -4.799 -0.015 1.00 0.00 N ATOM 487 CA CYS A 35 4.048 -4.327 -0.192 1.00 0.00 C ATOM 488 C CYS A 35 4.856 -5.332 -1.007 1.00 0.00 C ATOM 489 O CYS A 35 4.604 -6.537 -0.958 1.00 0.00 O ATOM 490 CB CYS A 35 4.695 -4.073 1.164 1.00 0.00 C ATOM 491 SG CYS A 35 3.966 -2.673 2.074 1.00 0.00 S ATOM 0 H CYS A 35 2.500 -5.220 0.895 1.00 0.00 H new ATOM 0 HA CYS A 35 4.029 -3.386 -0.742 1.00 0.00 H new ATOM 0 HB2 CYS A 35 4.609 -4.974 1.772 1.00 0.00 H new ATOM 0 HB3 CYS A 35 5.759 -3.886 1.019 1.00 0.00 H new ATOM 496 N GLY A 36 5.829 -4.821 -1.755 1.00 0.00 N ATOM 497 CA GLY A 36 6.658 -5.661 -2.605 1.00 0.00 C ATOM 498 C GLY A 36 7.480 -6.678 -1.840 1.00 0.00 C ATOM 499 O GLY A 36 7.956 -7.663 -2.410 1.00 0.00 O ATOM 0 H GLY A 36 6.061 -3.828 -1.788 1.00 0.00 H new ATOM 0 HA2 GLY A 36 6.020 -6.184 -3.317 1.00 0.00 H new ATOM 0 HA3 GLY A 36 7.329 -5.027 -3.184 1.00 0.00 H new ATOM 503 N LYS A 37 7.691 -6.418 -0.567 1.00 0.00 N ATOM 504 CA LYS A 37 8.453 -7.326 0.277 1.00 0.00 C ATOM 505 C LYS A 37 7.670 -7.691 1.531 1.00 0.00 C ATOM 506 O LYS A 37 8.232 -7.739 2.623 1.00 0.00 O ATOM 507 CB LYS A 37 9.811 -6.719 0.638 1.00 0.00 C ATOM 508 CG LYS A 37 10.866 -6.942 -0.435 1.00 0.00 C ATOM 509 CD LYS A 37 11.154 -8.426 -0.621 1.00 0.00 C ATOM 510 CE LYS A 37 11.576 -8.746 -2.047 1.00 0.00 C ATOM 511 NZ LYS A 37 10.500 -8.437 -3.031 1.00 0.00 N ATOM 0 H LYS A 37 7.347 -5.585 -0.089 1.00 0.00 H new ATOM 0 HA LYS A 37 8.630 -8.243 -0.286 1.00 0.00 H new ATOM 0 HB2 LYS A 37 9.691 -5.649 0.805 1.00 0.00 H new ATOM 0 HB3 LYS A 37 10.158 -7.151 1.576 1.00 0.00 H new ATOM 0 HG2 LYS A 37 10.526 -6.513 -1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.784 -6.422 -0.161 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.941 -8.733 0.068 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.265 -9.003 -0.367 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.470 -8.175 -2.297 1.00 0.00 H new ATOM 0 HE3 LYS A 37 11.841 -9.801 -2.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.340 -9.264 -3.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.622 -8.206 -2.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 10.786 -7.625 -3.615 1.00 0.00 H new ATOM 525 N GLN A 38 6.373 -7.941 1.351 1.00 0.00 N ATOM 526 CA GLN A 38 5.479 -8.307 2.452 1.00 0.00 C ATOM 527 C GLN A 38 5.460 -7.216 3.515 1.00 0.00 C ATOM 528 O GLN A 38 5.567 -6.032 3.140 1.00 0.00 O ATOM 529 CB GLN A 38 5.893 -9.649 3.069 1.00 0.00 C ATOM 530 CG GLN A 38 5.657 -10.838 2.151 1.00 0.00 C ATOM 531 CD GLN A 38 6.060 -12.158 2.782 1.00 0.00 C ATOM 532 OE1 GLN A 38 6.992 -12.227 3.578 1.00 0.00 O ATOM 533 NE2 GLN A 38 5.355 -13.222 2.424 1.00 0.00 N ATOM 534 OXT GLN A 38 5.336 -7.542 4.712 1.00 0.00 O ATOM 0 H GLN A 38 5.913 -7.896 0.442 1.00 0.00 H new ATOM 0 HA GLN A 38 4.472 -8.413 2.048 1.00 0.00 H new ATOM 0 HB2 GLN A 38 6.950 -9.608 3.333 1.00 0.00 H new ATOM 0 HB3 GLN A 38 5.339 -9.800 3.996 1.00 0.00 H new ATOM 0 HG2 GLN A 38 4.602 -10.878 1.879 1.00 0.00 H new ATOM 0 HG3 GLN A 38 6.219 -10.695 1.228 1.00 0.00 H new ATOM 0 HE21 GLN A 38 4.587 -13.125 1.760 1.00 0.00 H new ATOM 0 HE22 GLN A 38 5.580 -14.138 2.813 1.00 0.00 H new