USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 203 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 165:sc= -0.0169 (180deg=-0.217) USER MOD Single : A 9 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.127) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 ASN : amide:sc= 0 X(o=0,f=-0.11) USER MOD Single : A 23 TYR OH : rot 180:sc= -0.676 USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 29 N LYS A 3 -3.311 7.162 -0.106 1.00 0.00 N ATOM 30 CA LYS A 3 -2.589 6.423 -1.115 1.00 0.00 C ATOM 31 C LYS A 3 -2.197 5.011 -0.666 1.00 0.00 C ATOM 32 O LYS A 3 -1.970 4.131 -1.515 1.00 0.00 O ATOM 33 CB LYS A 3 -1.377 7.206 -1.603 1.00 0.00 C ATOM 34 CG LYS A 3 -1.727 8.544 -2.254 1.00 0.00 C ATOM 35 CD LYS A 3 -0.506 9.217 -2.873 1.00 0.00 C ATOM 36 CE LYS A 3 0.069 8.378 -4.008 1.00 0.00 C ATOM 37 NZ LYS A 3 1.231 9.006 -4.649 1.00 0.00 N ATOM 0 HA LYS A 3 -3.276 6.293 -1.951 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.710 7.386 -0.760 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.827 6.597 -2.320 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.482 8.386 -3.024 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.166 9.206 -1.508 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.782 10.202 -3.249 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.255 9.370 -2.108 1.00 0.00 H new ATOM 0 HE2 LYS A 3 0.358 7.401 -3.621 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -0.705 8.208 -4.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.580 8.392 -5.412 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.954 9.927 -5.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 1.983 9.144 -3.945 1.00 0.00 H new ATOM 51 N CYS A 4 -2.154 4.765 0.639 1.00 0.00 N ATOM 52 CA CYS A 4 -1.799 3.438 1.118 1.00 0.00 C ATOM 53 C CYS A 4 -2.980 2.529 0.923 1.00 0.00 C ATOM 54 O CYS A 4 -2.838 1.414 0.439 1.00 0.00 O ATOM 55 CB CYS A 4 -1.376 3.431 2.594 1.00 0.00 C ATOM 56 SG CYS A 4 -0.797 1.799 3.196 1.00 0.00 S ATOM 0 H CYS A 4 -2.356 5.450 1.367 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.939 3.093 0.545 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -0.581 4.163 2.737 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -2.219 3.754 3.205 1.00 0.00 H new ATOM 61 N LYS A 5 -4.169 3.044 1.251 1.00 0.00 N ATOM 62 CA LYS A 5 -5.423 2.299 1.068 1.00 0.00 C ATOM 63 C LYS A 5 -5.581 1.929 -0.404 1.00 0.00 C ATOM 64 O LYS A 5 -6.063 0.860 -0.748 1.00 0.00 O ATOM 65 CB LYS A 5 -6.629 3.144 1.504 1.00 0.00 C ATOM 66 CG LYS A 5 -6.559 3.691 2.923 1.00 0.00 C ATOM 67 CD LYS A 5 -6.461 2.600 3.968 1.00 0.00 C ATOM 68 CE LYS A 5 -6.429 3.201 5.363 1.00 0.00 C ATOM 69 NZ LYS A 5 -6.237 2.179 6.402 1.00 0.00 N ATOM 0 H LYS A 5 -4.292 3.976 1.646 1.00 0.00 H new ATOM 0 HA LYS A 5 -5.383 1.399 1.682 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -6.734 3.981 0.814 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -7.530 2.538 1.409 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -5.696 4.351 3.011 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -7.444 4.296 3.118 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -7.311 1.923 3.877 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.562 2.007 3.800 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -5.624 3.934 5.423 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -7.361 3.735 5.548 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.221 2.633 7.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.018 1.493 6.363 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.335 1.686 6.242 1.00 0.00 H new ATOM 83 N GLU A 6 -5.150 2.837 -1.248 1.00 0.00 N ATOM 84 CA GLU A 6 -5.171 2.684 -2.675 1.00 0.00 C ATOM 85 C GLU A 6 -4.247 1.521 -3.107 1.00 0.00 C ATOM 86 O GLU A 6 -4.699 0.546 -3.721 1.00 0.00 O ATOM 87 CB GLU A 6 -4.722 4.012 -3.284 1.00 0.00 C ATOM 88 CG GLU A 6 -4.680 4.067 -4.786 1.00 0.00 C ATOM 89 CD GLU A 6 -5.999 3.771 -5.435 1.00 0.00 C ATOM 90 OE1 GLU A 6 -7.020 4.376 -5.047 1.00 0.00 O ATOM 91 OE2 GLU A 6 -6.023 2.966 -6.390 1.00 0.00 O ATOM 0 H GLU A 6 -4.763 3.731 -0.945 1.00 0.00 H new ATOM 0 HA GLU A 6 -6.173 2.437 -3.025 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.391 4.796 -2.930 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.728 4.246 -2.904 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -4.346 5.057 -5.096 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -3.939 3.354 -5.147 1.00 0.00 H new ATOM 98 N LEU A 7 -2.974 1.601 -2.735 1.00 0.00 N ATOM 99 CA LEU A 7 -2.001 0.577 -3.129 1.00 0.00 C ATOM 100 C LEU A 7 -2.275 -0.768 -2.478 1.00 0.00 C ATOM 101 O LEU A 7 -2.081 -1.800 -3.098 1.00 0.00 O ATOM 102 CB LEU A 7 -0.568 1.010 -2.840 1.00 0.00 C ATOM 103 CG LEU A 7 -0.044 2.212 -3.616 1.00 0.00 C ATOM 104 CD1 LEU A 7 1.378 2.508 -3.204 1.00 0.00 C ATOM 105 CD2 LEU A 7 -0.118 1.971 -5.120 1.00 0.00 C ATOM 0 H LEU A 7 -2.590 2.355 -2.166 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.118 0.459 -4.206 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.488 1.232 -1.776 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.089 0.164 -3.040 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.673 3.071 -3.382 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.747 3.368 -3.762 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.409 2.727 -2.137 1.00 0.00 H new ATOM 0 HD13 LEU A 7 2.006 1.642 -3.415 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.263 2.846 -5.648 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.484 1.100 -5.379 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.154 1.795 -5.410 1.00 0.00 H new ATOM 117 N LYS A 8 -2.753 -0.750 -1.254 1.00 0.00 N ATOM 118 CA LYS A 8 -3.039 -1.974 -0.519 1.00 0.00 C ATOM 119 C LYS A 8 -4.277 -2.666 -1.107 1.00 0.00 C ATOM 120 O LYS A 8 -4.474 -3.873 -0.947 1.00 0.00 O ATOM 121 CB LYS A 8 -3.249 -1.649 0.963 1.00 0.00 C ATOM 122 CG LYS A 8 -3.243 -2.858 1.884 1.00 0.00 C ATOM 123 CD LYS A 8 -3.506 -2.464 3.335 1.00 0.00 C ATOM 124 CE LYS A 8 -4.927 -1.952 3.543 1.00 0.00 C ATOM 125 NZ LYS A 8 -5.939 -2.996 3.257 1.00 0.00 N ATOM 0 H LYS A 8 -2.956 0.106 -0.737 1.00 0.00 H new ATOM 0 HA LYS A 8 -2.193 -2.656 -0.609 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.468 -0.960 1.284 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.200 -1.128 1.076 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.002 -3.569 1.557 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -2.280 -3.365 1.813 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.333 -3.325 3.981 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.796 -1.693 3.635 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.042 -1.607 4.571 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -5.101 -1.091 2.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.859 -2.704 3.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.023 -3.126 2.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.647 -3.892 3.696 1.00 0.00 H new ATOM 139 N LYS A 9 -5.110 -1.894 -1.782 1.00 0.00 N ATOM 140 CA LYS A 9 -6.286 -2.436 -2.432 1.00 0.00 C ATOM 141 C LYS A 9 -5.890 -2.933 -3.826 1.00 0.00 C ATOM 142 O LYS A 9 -6.473 -3.893 -4.366 1.00 0.00 O ATOM 143 CB LYS A 9 -7.378 -1.360 -2.552 1.00 0.00 C ATOM 144 CG LYS A 9 -8.741 -1.883 -2.978 1.00 0.00 C ATOM 145 CD LYS A 9 -9.355 -2.758 -1.889 1.00 0.00 C ATOM 146 CE LYS A 9 -10.695 -3.339 -2.310 1.00 0.00 C ATOM 147 NZ LYS A 9 -11.680 -2.303 -2.674 1.00 0.00 N ATOM 0 H LYS A 9 -4.992 -0.887 -1.893 1.00 0.00 H new ATOM 0 HA LYS A 9 -6.682 -3.260 -1.839 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.481 -0.857 -1.590 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -7.051 -0.609 -3.271 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.405 -1.046 -3.194 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -8.643 -2.458 -3.899 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.669 -3.569 -1.647 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.485 -2.169 -0.981 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.546 -4.006 -3.159 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.095 -3.944 -1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.610 -2.745 -2.821 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.746 -1.603 -1.908 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.379 -1.830 -3.550 1.00 0.00 H new ATOM 161 N ARG A 10 -4.904 -2.266 -4.406 1.00 0.00 N ATOM 162 CA ARG A 10 -4.380 -2.629 -5.708 1.00 0.00 C ATOM 163 C ARG A 10 -3.567 -3.903 -5.598 1.00 0.00 C ATOM 164 O ARG A 10 -3.552 -4.731 -6.507 1.00 0.00 O ATOM 165 CB ARG A 10 -3.494 -1.523 -6.251 1.00 0.00 C ATOM 166 CG ARG A 10 -3.228 -1.635 -7.737 1.00 0.00 C ATOM 167 CD ARG A 10 -2.496 -0.419 -8.228 1.00 0.00 C ATOM 168 NE ARG A 10 -3.233 0.802 -7.890 1.00 0.00 N ATOM 169 CZ ARG A 10 -2.781 2.045 -8.035 1.00 0.00 C ATOM 170 NH1 ARG A 10 -1.599 2.270 -8.583 1.00 0.00 N ATOM 171 NH2 ARG A 10 -3.531 3.058 -7.649 1.00 0.00 N ATOM 0 H ARG A 10 -4.446 -1.458 -3.985 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.220 -2.782 -6.386 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -3.962 -0.560 -6.046 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -2.543 -1.536 -5.718 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.640 -2.529 -7.942 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -4.170 -1.743 -8.275 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -1.501 -0.384 -7.784 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.361 -0.481 -9.308 1.00 0.00 H new ATOM 0 HE ARG A 10 -4.173 0.689 -7.511 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -1.026 1.487 -8.899 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -1.260 3.226 -8.690 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -4.451 2.886 -7.243 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -3.192 4.014 -7.757 1.00 0.00 H new ATOM 185 N TYR A 11 -2.893 -4.053 -4.489 1.00 0.00 N ATOM 186 CA TYR A 11 -2.091 -5.218 -4.244 1.00 0.00 C ATOM 187 C TYR A 11 -2.470 -5.834 -2.901 1.00 0.00 C ATOM 188 O TYR A 11 -1.793 -5.609 -1.904 1.00 0.00 O ATOM 189 CB TYR A 11 -0.593 -4.871 -4.237 1.00 0.00 C ATOM 190 CG TYR A 11 -0.102 -4.140 -5.463 1.00 0.00 C ATOM 191 CD1 TYR A 11 0.356 -4.827 -6.571 1.00 0.00 C ATOM 192 CD2 TYR A 11 -0.096 -2.751 -5.501 1.00 0.00 C ATOM 193 CE1 TYR A 11 0.805 -4.155 -7.685 1.00 0.00 C ATOM 194 CE2 TYR A 11 0.348 -2.070 -6.604 1.00 0.00 C ATOM 195 CZ TYR A 11 0.798 -2.778 -7.700 1.00 0.00 C ATOM 196 OH TYR A 11 1.246 -2.114 -8.808 1.00 0.00 O ATOM 0 H TYR A 11 -2.886 -3.370 -3.731 1.00 0.00 H new ATOM 0 HA TYR A 11 -2.279 -5.930 -5.047 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -0.381 -4.261 -3.359 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -0.022 -5.793 -4.129 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.362 -5.907 -6.563 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.448 -2.197 -4.644 1.00 0.00 H new ATOM 0 HE1 TYR A 11 1.161 -4.705 -8.543 1.00 0.00 H new ATOM 0 HE2 TYR A 11 0.346 -0.990 -6.616 1.00 0.00 H new ATOM 0 HH TYR A 11 1.175 -1.148 -8.661 1.00 0.00 H new ATOM 206 N PRO A 12 -3.587 -6.580 -2.833 1.00 0.00 N ATOM 207 CA PRO A 12 -4.032 -7.208 -1.595 1.00 0.00 C ATOM 208 C PRO A 12 -3.225 -8.462 -1.282 1.00 0.00 C ATOM 209 O PRO A 12 -3.233 -8.955 -0.154 1.00 0.00 O ATOM 210 CB PRO A 12 -5.505 -7.575 -1.871 1.00 0.00 C ATOM 211 CG PRO A 12 -5.826 -6.950 -3.190 1.00 0.00 C ATOM 212 CD PRO A 12 -4.523 -6.847 -3.919 1.00 0.00 C ATOM 0 HA PRO A 12 -3.907 -6.550 -0.735 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.642 -8.656 -1.904 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.159 -7.195 -1.086 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.539 -7.557 -3.747 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -6.279 -5.967 -3.057 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.279 -7.767 -4.451 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.531 -6.045 -4.657 1.00 0.00 H new ATOM 220 N ASN A 13 -2.512 -8.963 -2.277 1.00 0.00 N ATOM 221 CA ASN A 13 -1.721 -10.167 -2.097 1.00 0.00 C ATOM 222 C ASN A 13 -0.314 -9.776 -1.700 1.00 0.00 C ATOM 223 O ASN A 13 0.382 -10.523 -1.024 1.00 0.00 O ATOM 224 CB ASN A 13 -1.659 -11.020 -3.381 1.00 0.00 C ATOM 225 CG ASN A 13 -3.014 -11.310 -4.017 1.00 0.00 C ATOM 226 OD1 ASN A 13 -4.052 -11.363 -3.349 1.00 0.00 O ATOM 227 ND2 ASN A 13 -3.018 -11.500 -5.309 1.00 0.00 N ATOM 0 H ASN A 13 -2.465 -8.557 -3.212 1.00 0.00 H new ATOM 0 HA ASN A 13 -2.197 -10.766 -1.320 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -1.032 -10.509 -4.111 1.00 0.00 H new ATOM 0 HB3 ASN A 13 -1.171 -11.967 -3.149 1.00 0.00 H new ATOM 0 HD21 ASN A 13 -3.894 -11.698 -5.793 1.00 0.00 H new ATOM 0 HD22 ASN A 13 -2.145 -11.450 -5.835 1.00 0.00 H new ATOM 234 N CYS A 14 0.102 -8.598 -2.116 1.00 0.00 N ATOM 235 CA CYS A 14 1.427 -8.111 -1.796 1.00 0.00 C ATOM 236 C CYS A 14 1.395 -7.383 -0.466 1.00 0.00 C ATOM 237 O CYS A 14 0.328 -7.033 0.036 1.00 0.00 O ATOM 238 CB CYS A 14 1.941 -7.166 -2.878 1.00 0.00 C ATOM 239 SG CYS A 14 1.974 -7.870 -4.561 1.00 0.00 S ATOM 0 H CYS A 14 -0.460 -7.959 -2.678 1.00 0.00 H new ATOM 0 HA CYS A 14 2.100 -8.967 -1.736 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.317 -6.272 -2.886 1.00 0.00 H new ATOM 0 HB3 CYS A 14 2.949 -6.848 -2.613 1.00 0.00 H new ATOM 244 N GLU A 15 2.536 -7.159 0.099 1.00 0.00 N ATOM 245 CA GLU A 15 2.630 -6.487 1.357 1.00 0.00 C ATOM 246 C GLU A 15 3.029 -5.047 1.089 1.00 0.00 C ATOM 247 O GLU A 15 4.186 -4.761 0.757 1.00 0.00 O ATOM 248 CB GLU A 15 3.653 -7.185 2.256 1.00 0.00 C ATOM 249 CG GLU A 15 3.673 -6.676 3.684 1.00 0.00 C ATOM 250 CD GLU A 15 4.690 -7.383 4.534 1.00 0.00 C ATOM 251 OE1 GLU A 15 5.700 -6.761 4.907 1.00 0.00 O ATOM 252 OE2 GLU A 15 4.509 -8.588 4.842 1.00 0.00 O ATOM 0 H GLU A 15 3.433 -7.437 -0.299 1.00 0.00 H new ATOM 0 HA GLU A 15 1.672 -6.512 1.876 1.00 0.00 H new ATOM 0 HB2 GLU A 15 3.442 -8.254 2.266 1.00 0.00 H new ATOM 0 HB3 GLU A 15 4.646 -7.060 1.823 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.886 -5.607 3.682 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.684 -6.803 4.125 1.00 0.00 H new ATOM 259 N VAL A 16 2.073 -4.168 1.147 1.00 0.00 N ATOM 260 CA VAL A 16 2.319 -2.778 0.897 1.00 0.00 C ATOM 261 C VAL A 16 2.763 -2.111 2.183 1.00 0.00 C ATOM 262 O VAL A 16 1.990 -1.951 3.125 1.00 0.00 O ATOM 263 CB VAL A 16 1.075 -2.062 0.308 1.00 0.00 C ATOM 264 CG1 VAL A 16 1.398 -0.618 -0.046 1.00 0.00 C ATOM 265 CG2 VAL A 16 0.563 -2.804 -0.919 1.00 0.00 C ATOM 0 H VAL A 16 1.103 -4.393 1.368 1.00 0.00 H new ATOM 0 HA VAL A 16 3.109 -2.699 0.150 1.00 0.00 H new ATOM 0 HB VAL A 16 0.293 -2.062 1.068 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.510 -0.137 -0.457 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.717 -0.086 0.850 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.198 -0.595 -0.785 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.310 -2.288 -1.319 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.345 -2.836 -1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 16 0.287 -3.821 -0.640 1.00 0.00 H new ATOM 275 N ARG A 17 4.008 -1.790 2.236 1.00 0.00 N ATOM 276 CA ARG A 17 4.602 -1.170 3.378 1.00 0.00 C ATOM 277 C ARG A 17 4.548 0.328 3.176 1.00 0.00 C ATOM 278 O ARG A 17 5.162 0.864 2.244 1.00 0.00 O ATOM 279 CB ARG A 17 6.034 -1.681 3.533 1.00 0.00 C ATOM 280 CG ARG A 17 6.096 -3.203 3.642 1.00 0.00 C ATOM 281 CD ARG A 17 7.513 -3.715 3.707 1.00 0.00 C ATOM 282 NE ARG A 17 7.558 -5.184 3.795 1.00 0.00 N ATOM 283 CZ ARG A 17 8.588 -5.939 3.415 1.00 0.00 C ATOM 284 NH1 ARG A 17 9.664 -5.381 2.880 1.00 0.00 N ATOM 285 NH2 ARG A 17 8.530 -7.249 3.561 1.00 0.00 N ATOM 0 H ARG A 17 4.661 -1.953 1.470 1.00 0.00 H new ATOM 0 HA ARG A 17 4.066 -1.415 4.295 1.00 0.00 H new ATOM 0 HB2 ARG A 17 6.628 -1.355 2.679 1.00 0.00 H new ATOM 0 HB3 ARG A 17 6.482 -1.236 4.422 1.00 0.00 H new ATOM 0 HG2 ARG A 17 5.555 -3.524 4.532 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.590 -3.647 2.785 1.00 0.00 H new ATOM 0 HD2 ARG A 17 8.059 -3.387 2.823 1.00 0.00 H new ATOM 0 HD3 ARG A 17 8.017 -3.283 4.572 1.00 0.00 H new ATOM 0 HE ARG A 17 6.740 -5.659 4.175 1.00 0.00 H new ATOM 0 HH11 ARG A 17 9.706 -4.369 2.758 1.00 0.00 H new ATOM 0 HH12 ARG A 17 10.450 -5.963 2.591 1.00 0.00 H new ATOM 0 HH21 ARG A 17 7.698 -7.681 3.964 1.00 0.00 H new ATOM 0 HH22 ARG A 17 9.317 -7.830 3.271 1.00 0.00 H new ATOM 299 N CYS A 18 3.787 0.985 4.003 1.00 0.00 N ATOM 300 CA CYS A 18 3.547 2.397 3.867 1.00 0.00 C ATOM 301 C CYS A 18 4.111 3.152 5.056 1.00 0.00 C ATOM 302 O CYS A 18 3.662 2.964 6.191 1.00 0.00 O ATOM 303 CB CYS A 18 2.043 2.659 3.803 1.00 0.00 C ATOM 304 SG CYS A 18 1.133 1.690 2.559 1.00 0.00 S ATOM 0 H CYS A 18 3.311 0.555 4.797 1.00 0.00 H new ATOM 0 HA CYS A 18 4.034 2.738 2.953 1.00 0.00 H new ATOM 0 HB2 CYS A 18 1.614 2.454 4.784 1.00 0.00 H new ATOM 0 HB3 CYS A 18 1.884 3.718 3.601 1.00 0.00 H new ATOM 309 N ASP A 19 5.104 3.958 4.821 1.00 0.00 N ATOM 310 CA ASP A 19 5.644 4.820 5.856 1.00 0.00 C ATOM 311 C ASP A 19 5.571 6.252 5.368 1.00 0.00 C ATOM 312 O ASP A 19 6.444 6.701 4.646 1.00 0.00 O ATOM 313 CB ASP A 19 7.092 4.453 6.217 1.00 0.00 C ATOM 314 CG ASP A 19 7.625 5.303 7.343 1.00 0.00 C ATOM 315 OD1 ASP A 19 7.228 5.075 8.501 1.00 0.00 O ATOM 316 OD2 ASP A 19 8.450 6.213 7.111 1.00 0.00 O ATOM 0 H ASP A 19 5.567 4.044 3.916 1.00 0.00 H new ATOM 0 HA ASP A 19 5.053 4.692 6.763 1.00 0.00 H new ATOM 0 HB2 ASP A 19 7.140 3.402 6.502 1.00 0.00 H new ATOM 0 HB3 ASP A 19 7.727 4.574 5.339 1.00 0.00 H new ATOM 335 N PRO A 21 4.966 8.923 2.896 1.00 0.00 N ATOM 336 CA PRO A 21 4.933 8.861 1.453 1.00 0.00 C ATOM 337 C PRO A 21 5.852 7.747 0.923 1.00 0.00 C ATOM 338 O PRO A 21 6.066 7.617 -0.295 1.00 0.00 O ATOM 339 CB PRO A 21 5.472 10.230 1.059 1.00 0.00 C ATOM 340 CG PRO A 21 6.478 10.552 2.121 1.00 0.00 C ATOM 341 CD PRO A 21 6.040 9.823 3.373 1.00 0.00 C ATOM 0 HA PRO A 21 3.944 8.640 1.051 1.00 0.00 H new ATOM 0 HB2 PRO A 21 5.931 10.207 0.070 1.00 0.00 H new ATOM 0 HB3 PRO A 21 4.677 10.975 1.025 1.00 0.00 H new ATOM 0 HG2 PRO A 21 7.476 10.234 1.818 1.00 0.00 H new ATOM 0 HG3 PRO A 21 6.525 11.627 2.296 1.00 0.00 H new ATOM 0 HD2 PRO A 21 6.862 9.264 3.819 1.00 0.00 H new ATOM 0 HD3 PRO A 21 5.675 10.515 4.132 1.00 0.00 H new ATOM 349 N ARG A 22 6.407 6.958 1.838 1.00 0.00 N ATOM 350 CA ARG A 22 7.286 5.861 1.465 1.00 0.00 C ATOM 351 C ARG A 22 6.459 4.621 1.247 1.00 0.00 C ATOM 352 O ARG A 22 6.032 3.966 2.202 1.00 0.00 O ATOM 353 CB ARG A 22 8.325 5.582 2.544 1.00 0.00 C ATOM 354 CG ARG A 22 9.280 6.719 2.836 1.00 0.00 C ATOM 355 CD ARG A 22 10.100 6.397 4.067 1.00 0.00 C ATOM 356 NE ARG A 22 11.119 7.408 4.349 1.00 0.00 N ATOM 357 CZ ARG A 22 11.507 7.779 5.575 1.00 0.00 C ATOM 358 NH1 ARG A 22 10.811 7.401 6.652 1.00 0.00 N ATOM 359 NH2 ARG A 22 12.559 8.572 5.716 1.00 0.00 N ATOM 0 H ARG A 22 6.262 7.060 2.842 1.00 0.00 H new ATOM 0 HA ARG A 22 7.811 6.142 0.552 1.00 0.00 H new ATOM 0 HB2 ARG A 22 7.805 5.321 3.466 1.00 0.00 H new ATOM 0 HB3 ARG A 22 8.906 4.709 2.247 1.00 0.00 H new ATOM 0 HG2 ARG A 22 9.938 6.882 1.982 1.00 0.00 H new ATOM 0 HG3 ARG A 22 8.723 7.643 2.990 1.00 0.00 H new ATOM 0 HD2 ARG A 22 9.436 6.307 4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 22 10.582 5.429 3.934 1.00 0.00 H new ATOM 0 HE ARG A 22 11.566 7.863 3.553 1.00 0.00 H new ATOM 0 HH11 ARG A 22 9.976 6.825 6.543 1.00 0.00 H new ATOM 0 HH12 ARG A 22 11.115 7.689 7.582 1.00 0.00 H new ATOM 0 HH21 ARG A 22 13.068 8.896 4.893 1.00 0.00 H new ATOM 0 HH22 ARG A 22 12.860 8.859 6.647 1.00 0.00 H new ATOM 373 N TYR A 23 6.191 4.331 0.020 1.00 0.00 N ATOM 374 CA TYR A 23 5.392 3.190 -0.323 1.00 0.00 C ATOM 375 C TYR A 23 6.238 2.120 -0.938 1.00 0.00 C ATOM 376 O TYR A 23 6.888 2.348 -1.970 1.00 0.00 O ATOM 377 CB TYR A 23 4.269 3.584 -1.281 1.00 0.00 C ATOM 378 CG TYR A 23 3.298 4.562 -0.686 1.00 0.00 C ATOM 379 CD1 TYR A 23 3.330 5.908 -1.021 1.00 0.00 C ATOM 380 CD2 TYR A 23 2.368 4.142 0.234 1.00 0.00 C ATOM 381 CE1 TYR A 23 2.455 6.800 -0.444 1.00 0.00 C ATOM 382 CE2 TYR A 23 1.495 5.020 0.804 1.00 0.00 C ATOM 383 CZ TYR A 23 1.539 6.343 0.471 1.00 0.00 C ATOM 384 OH TYR A 23 0.671 7.211 1.061 1.00 0.00 O ATOM 0 H TYR A 23 6.517 4.875 -0.779 1.00 0.00 H new ATOM 0 HA TYR A 23 4.948 2.802 0.594 1.00 0.00 H new ATOM 0 HB2 TYR A 23 4.704 4.017 -2.182 1.00 0.00 H new ATOM 0 HB3 TYR A 23 3.730 2.687 -1.587 1.00 0.00 H new ATOM 0 HD1 TYR A 23 4.051 6.260 -1.744 1.00 0.00 H new ATOM 0 HD2 TYR A 23 2.328 3.099 0.510 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.488 7.847 -0.708 1.00 0.00 H new ATOM 0 HE2 TYR A 23 0.767 4.668 1.520 1.00 0.00 H new ATOM 0 HH TYR A 23 0.091 6.722 1.681 1.00 0.00 H new ATOM 394 N GLU A 24 6.280 0.986 -0.303 1.00 0.00 N ATOM 395 CA GLU A 24 6.977 -0.148 -0.830 1.00 0.00 C ATOM 396 C GLU A 24 6.055 -1.334 -0.924 1.00 0.00 C ATOM 397 O GLU A 24 5.633 -1.886 0.084 1.00 0.00 O ATOM 398 CB GLU A 24 8.208 -0.518 -0.018 1.00 0.00 C ATOM 399 CG GLU A 24 9.319 0.503 -0.059 1.00 0.00 C ATOM 400 CD GLU A 24 10.594 -0.064 0.481 1.00 0.00 C ATOM 401 OE1 GLU A 24 11.325 -0.727 -0.288 1.00 0.00 O ATOM 402 OE2 GLU A 24 10.892 0.122 1.679 1.00 0.00 O ATOM 0 H GLU A 24 5.830 0.822 0.598 1.00 0.00 H new ATOM 0 HA GLU A 24 7.320 0.135 -1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 24 7.910 -0.670 1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.594 -1.470 -0.382 1.00 0.00 H new ATOM 0 HG2 GLU A 24 9.472 0.837 -1.085 1.00 0.00 H new ATOM 0 HG3 GLU A 24 9.033 1.380 0.522 1.00 0.00 H new ATOM 409 N VAL A 25 5.723 -1.704 -2.114 1.00 0.00 N ATOM 410 CA VAL A 25 4.878 -2.835 -2.327 1.00 0.00 C ATOM 411 C VAL A 25 5.727 -4.086 -2.551 1.00 0.00 C ATOM 412 O VAL A 25 6.302 -4.300 -3.619 1.00 0.00 O ATOM 413 CB VAL A 25 3.815 -2.591 -3.453 1.00 0.00 C ATOM 414 CG1 VAL A 25 4.439 -2.035 -4.728 1.00 0.00 C ATOM 415 CG2 VAL A 25 3.041 -3.864 -3.751 1.00 0.00 C ATOM 0 H VAL A 25 6.027 -1.234 -2.967 1.00 0.00 H new ATOM 0 HA VAL A 25 4.287 -2.998 -1.426 1.00 0.00 H new ATOM 0 HB VAL A 25 3.123 -1.838 -3.077 1.00 0.00 H new ATOM 0 HG11 VAL A 25 3.662 -1.883 -5.477 1.00 0.00 H new ATOM 0 HG12 VAL A 25 4.924 -1.083 -4.511 1.00 0.00 H new ATOM 0 HG13 VAL A 25 5.178 -2.740 -5.109 1.00 0.00 H new ATOM 0 HG21 VAL A 25 2.309 -3.670 -4.535 1.00 0.00 H new ATOM 0 HG22 VAL A 25 3.731 -4.640 -4.082 1.00 0.00 H new ATOM 0 HG23 VAL A 25 2.527 -4.197 -2.849 1.00 0.00 H new ATOM 425 N HIS A 26 5.848 -4.870 -1.512 1.00 0.00 N ATOM 426 CA HIS A 26 6.672 -6.048 -1.536 1.00 0.00 C ATOM 427 C HIS A 26 5.809 -7.253 -1.879 1.00 0.00 C ATOM 428 O HIS A 26 4.944 -7.655 -1.096 1.00 0.00 O ATOM 429 CB HIS A 26 7.353 -6.220 -0.167 1.00 0.00 C ATOM 430 CG HIS A 26 8.465 -7.231 -0.127 1.00 0.00 C ATOM 431 ND1 HIS A 26 9.777 -6.927 -0.416 1.00 0.00 N ATOM 432 CD2 HIS A 26 8.456 -8.541 0.214 1.00 0.00 C ATOM 433 CE1 HIS A 26 10.509 -8.028 -0.248 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.755 -9.040 0.136 1.00 0.00 N ATOM 0 H HIS A 26 5.376 -4.708 -0.623 1.00 0.00 H new ATOM 0 HA HIS A 26 7.449 -5.954 -2.294 1.00 0.00 H new ATOM 0 HB2 HIS A 26 7.750 -5.255 0.147 1.00 0.00 H new ATOM 0 HB3 HIS A 26 6.597 -6.507 0.564 1.00 0.00 H new ATOM 0 HD2 HIS A 26 7.583 -9.108 0.500 1.00 0.00 H new ATOM 0 HE1 HIS A 26 11.576 -8.084 -0.405 1.00 0.00 H new ATOM 0 HE2 HIS A 26 10.060 -9.993 0.335 1.00 0.00 H new ATOM 442 N CYS A 27 6.008 -7.786 -3.043 1.00 0.00 N ATOM 443 CA CYS A 27 5.246 -8.918 -3.507 1.00 0.00 C ATOM 444 C CYS A 27 6.038 -10.191 -3.303 1.00 0.00 C ATOM 445 O CYS A 27 6.963 -10.456 -4.092 1.00 0.00 O ATOM 446 CB CYS A 27 4.857 -8.742 -4.975 1.00 0.00 C ATOM 447 SG CYS A 27 3.782 -7.299 -5.296 1.00 0.00 S ATOM 448 OXT CYS A 27 5.750 -10.930 -2.341 1.00 0.00 O ATOM 0 H CYS A 27 6.706 -7.451 -3.707 1.00 0.00 H new ATOM 0 HA CYS A 27 4.326 -8.986 -2.926 1.00 0.00 H new ATOM 0 HB2 CYS A 27 5.765 -8.645 -5.571 1.00 0.00 H new ATOM 0 HB3 CYS A 27 4.347 -9.644 -5.315 1.00 0.00 H new