USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 175 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 1 ARG N :NH3+ 141:sc= -0.334 (180deg=-1.98!) USER MOD Single : A 2 GLN : amide:sc= -0.143 X(o=-0.14,f=-0.29) USER MOD Single : A 4 LYS NZ :NH3+ 168:sc= 0 (180deg=-0.116) USER MOD Single : A 8 GLN : amide:sc= -3.6! C(o=-3.6!,f=-3.3!) USER MOD Single : A 9 ASN : amide:sc= -1.06 X(o=-1.1,f=-1.3) USER MOD Single : A 12 MET CE :methyl -147:sc= -4.36! (180deg=-7.26!) USER MOD Single : A 13 LYS NZ :NH3+ 157:sc= -2.32 (180deg=-3.58!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 3.819 15.947 -2.819 1.00 0.00 N ATOM 2 CA ARG A 1 3.601 14.927 -3.889 1.00 0.00 C ATOM 3 C ARG A 1 2.951 13.678 -3.307 1.00 0.00 C ATOM 4 O ARG A 1 2.526 13.658 -2.169 1.00 0.00 O ATOM 5 CB ARG A 1 4.989 14.614 -4.446 1.00 0.00 C ATOM 6 CG ARG A 1 5.870 14.068 -3.328 1.00 0.00 C ATOM 7 CD ARG A 1 7.322 14.050 -3.790 1.00 0.00 C ATOM 8 NE ARG A 1 7.738 15.478 -3.793 1.00 0.00 N ATOM 9 CZ ARG A 1 9.003 15.791 -3.720 1.00 0.00 C ATOM 10 NH1 ARG A 1 9.762 15.230 -2.819 1.00 0.00 N ATOM 11 NH2 ARG A 1 9.508 16.666 -4.547 1.00 0.00 N ATOM 0 H1 ARG A 1 4.733 16.419 -2.971 1.00 0.00 H new ATOM 0 H2 ARG A 1 3.055 16.652 -2.851 1.00 0.00 H new ATOM 0 H3 ARG A 1 3.820 15.480 -1.890 1.00 0.00 H new ATOM 0 HA ARG A 1 2.933 15.291 -4.670 1.00 0.00 H new ATOM 0 HB2 ARG A 1 4.914 13.886 -5.253 1.00 0.00 H new ATOM 0 HB3 ARG A 1 5.435 15.514 -4.869 1.00 0.00 H new ATOM 0 HG2 ARG A 1 5.769 14.686 -2.436 1.00 0.00 H new ATOM 0 HG3 ARG A 1 5.551 13.062 -3.057 1.00 0.00 H new ATOM 0 HD2 ARG A 1 7.944 13.458 -3.118 1.00 0.00 H new ATOM 0 HD3 ARG A 1 7.416 13.609 -4.782 1.00 0.00 H new ATOM 0 HE ARG A 1 7.034 16.214 -3.852 1.00 0.00 H new ATOM 0 HH11 ARG A 1 9.367 14.547 -2.172 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.751 15.474 -2.761 1.00 0.00 H new ATOM 0 HH21 ARG A 1 8.914 17.105 -5.250 1.00 0.00 H new ATOM 0 HH22 ARG A 1 10.497 16.910 -4.490 1.00 0.00 H new ATOM 27 N GLN A 2 2.831 12.650 -4.098 1.00 0.00 N ATOM 28 CA GLN A 2 2.164 11.422 -3.618 1.00 0.00 C ATOM 29 C GLN A 2 2.978 10.173 -3.938 1.00 0.00 C ATOM 30 O GLN A 2 4.170 10.219 -4.168 1.00 0.00 O ATOM 31 CB GLN A 2 0.856 11.413 -4.399 1.00 0.00 C ATOM 32 CG GLN A 2 0.068 12.678 -4.076 1.00 0.00 C ATOM 33 CD GLN A 2 -0.463 12.585 -2.651 1.00 0.00 C ATOM 34 OE1 GLN A 2 -0.210 13.447 -1.833 1.00 0.00 O ATOM 35 NE2 GLN A 2 -1.193 11.561 -2.318 1.00 0.00 N ATOM 0 H GLN A 2 3.169 12.613 -5.059 1.00 0.00 H new ATOM 0 HA GLN A 2 2.033 11.416 -2.536 1.00 0.00 H new ATOM 0 HB2 GLN A 2 1.058 11.360 -5.469 1.00 0.00 H new ATOM 0 HB3 GLN A 2 0.271 10.530 -4.141 1.00 0.00 H new ATOM 0 HG2 GLN A 2 0.706 13.556 -4.183 1.00 0.00 H new ATOM 0 HG3 GLN A 2 -0.758 12.796 -4.778 1.00 0.00 H new ATOM 0 HE21 GLN A 2 -1.404 10.839 -3.007 1.00 0.00 H new ATOM 0 HE22 GLN A 2 -1.555 11.480 -1.368 1.00 0.00 H new ATOM 44 N ILE A 3 2.314 9.059 -3.921 1.00 0.00 N ATOM 45 CA ILE A 3 2.953 7.749 -4.183 1.00 0.00 C ATOM 46 C ILE A 3 3.905 7.380 -3.027 1.00 0.00 C ATOM 47 O ILE A 3 4.955 6.803 -3.224 1.00 0.00 O ATOM 48 CB ILE A 3 3.683 7.831 -5.532 1.00 0.00 C ATOM 49 CG1 ILE A 3 2.679 7.559 -6.655 1.00 0.00 C ATOM 50 CG2 ILE A 3 4.772 6.754 -5.608 1.00 0.00 C ATOM 51 CD1 ILE A 3 1.394 8.349 -6.420 1.00 0.00 C ATOM 0 H ILE A 3 1.314 9.002 -3.728 1.00 0.00 H new ATOM 0 HA ILE A 3 2.205 6.958 -4.238 1.00 0.00 H new ATOM 0 HB ILE A 3 4.129 8.820 -5.633 1.00 0.00 H new ATOM 0 HG12 ILE A 3 3.114 7.836 -7.615 1.00 0.00 H new ATOM 0 HG13 ILE A 3 2.455 6.493 -6.702 1.00 0.00 H new ATOM 0 HG21 ILE A 3 5.283 6.821 -6.568 1.00 0.00 H new ATOM 0 HG22 ILE A 3 5.491 6.906 -4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 3 4.317 5.769 -5.507 1.00 0.00 H new ATOM 0 HD11 ILE A 3 0.689 8.146 -7.226 1.00 0.00 H new ATOM 0 HD12 ILE A 3 0.953 8.051 -5.469 1.00 0.00 H new ATOM 0 HD13 ILE A 3 1.621 9.415 -6.397 1.00 0.00 H new ATOM 63 N LYS A 4 3.521 7.657 -1.813 1.00 0.00 N ATOM 64 CA LYS A 4 4.393 7.254 -0.667 1.00 0.00 C ATOM 65 C LYS A 4 3.618 6.245 0.160 1.00 0.00 C ATOM 66 O LYS A 4 4.102 5.187 0.511 1.00 0.00 O ATOM 67 CB LYS A 4 4.702 8.500 0.178 1.00 0.00 C ATOM 68 CG LYS A 4 3.959 9.710 -0.354 1.00 0.00 C ATOM 69 CD LYS A 4 4.730 10.239 -1.550 1.00 0.00 C ATOM 70 CE LYS A 4 6.019 10.878 -1.042 1.00 0.00 C ATOM 71 NZ LYS A 4 6.977 10.786 -2.180 1.00 0.00 N ATOM 0 H LYS A 4 2.656 8.137 -1.563 1.00 0.00 H new ATOM 0 HA LYS A 4 5.331 6.818 -1.012 1.00 0.00 H new ATOM 0 HB2 LYS A 4 4.419 8.321 1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 4 5.775 8.694 0.170 1.00 0.00 H new ATOM 0 HG2 LYS A 4 2.944 9.438 -0.644 1.00 0.00 H new ATOM 0 HG3 LYS A 4 3.876 10.477 0.416 1.00 0.00 H new ATOM 0 HD2 LYS A 4 4.955 9.430 -2.245 1.00 0.00 H new ATOM 0 HD3 LYS A 4 4.132 10.970 -2.094 1.00 0.00 H new ATOM 0 HE2 LYS A 4 5.855 11.915 -0.748 1.00 0.00 H new ATOM 0 HE3 LYS A 4 6.399 10.354 -0.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 7.809 11.378 -1.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 7.277 9.798 -2.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 6.515 11.118 -3.051 1.00 0.00 H new ATOM 85 N ILE A 5 2.396 6.581 0.446 1.00 0.00 N ATOM 86 CA ILE A 5 1.523 5.680 1.222 1.00 0.00 C ATOM 87 C ILE A 5 0.273 5.339 0.404 1.00 0.00 C ATOM 88 O ILE A 5 -0.480 4.453 0.741 1.00 0.00 O ATOM 89 CB ILE A 5 1.160 6.472 2.476 1.00 0.00 C ATOM 90 CG1 ILE A 5 0.451 7.774 2.083 1.00 0.00 C ATOM 91 CG2 ILE A 5 2.430 6.802 3.263 1.00 0.00 C ATOM 92 CD1 ILE A 5 -0.977 7.459 1.633 1.00 0.00 C ATOM 0 H ILE A 5 1.961 7.461 0.167 1.00 0.00 H new ATOM 0 HA ILE A 5 2.004 4.734 1.471 1.00 0.00 H new ATOM 0 HB ILE A 5 0.494 5.871 3.096 1.00 0.00 H new ATOM 0 HG12 ILE A 5 0.434 8.461 2.929 1.00 0.00 H new ATOM 0 HG13 ILE A 5 0.996 8.270 1.280 1.00 0.00 H new ATOM 0 HG21 ILE A 5 2.167 7.367 4.157 1.00 0.00 H new ATOM 0 HG22 ILE A 5 2.930 5.877 3.552 1.00 0.00 H new ATOM 0 HG23 ILE A 5 3.099 7.397 2.641 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -1.483 8.383 1.353 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -0.948 6.787 0.775 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -1.519 6.982 2.450 1.00 0.00 H new ATOM 104 N TRP A 6 0.060 6.053 -0.664 1.00 0.00 N ATOM 105 CA TRP A 6 -1.108 5.842 -1.541 1.00 0.00 C ATOM 106 C TRP A 6 -1.412 4.361 -1.757 1.00 0.00 C ATOM 107 O TRP A 6 -2.024 3.714 -0.933 1.00 0.00 O ATOM 108 CB TRP A 6 -0.655 6.517 -2.845 1.00 0.00 C ATOM 109 CG TRP A 6 0.606 5.868 -3.368 1.00 0.00 C ATOM 110 CD1 TRP A 6 1.765 5.636 -2.688 1.00 0.00 C ATOM 111 CD2 TRP A 6 0.822 5.343 -4.697 1.00 0.00 C ATOM 112 NE1 TRP A 6 2.673 5.044 -3.550 1.00 0.00 N ATOM 113 CE2 TRP A 6 2.128 4.833 -4.797 1.00 0.00 C ATOM 114 CE3 TRP A 6 0.000 5.281 -5.805 1.00 0.00 C ATOM 115 CZ2 TRP A 6 2.602 4.278 -5.978 1.00 0.00 C ATOM 116 CZ3 TRP A 6 0.456 4.715 -7.007 1.00 0.00 C ATOM 117 CH2 TRP A 6 1.765 4.215 -7.092 1.00 0.00 C ATOM 0 H TRP A 6 0.678 6.804 -0.971 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.033 6.246 -1.129 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -1.445 6.444 -3.592 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -0.479 7.578 -2.670 1.00 0.00 H new ATOM 0 HD1 TRP A 6 1.945 5.874 -1.650 1.00 0.00 H new ATOM 0 HE1 TRP A 6 3.628 4.795 -3.293 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -1.005 5.672 -5.747 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 3.611 3.898 -6.034 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -0.199 4.665 -7.864 1.00 0.00 H new ATOM 0 HH2 TRP A 6 2.122 3.784 -8.015 1.00 0.00 H new ATOM 128 N PHE A 7 -0.985 3.817 -2.857 1.00 0.00 N ATOM 129 CA PHE A 7 -1.222 2.396 -3.134 1.00 0.00 C ATOM 130 C PHE A 7 -0.650 1.555 -1.991 1.00 0.00 C ATOM 131 O PHE A 7 -0.930 0.389 -1.874 1.00 0.00 O ATOM 132 CB PHE A 7 -0.539 2.172 -4.487 1.00 0.00 C ATOM 133 CG PHE A 7 0.959 2.032 -4.374 1.00 0.00 C ATOM 134 CD1 PHE A 7 1.655 2.526 -3.268 1.00 0.00 C ATOM 135 CD2 PHE A 7 1.652 1.409 -5.415 1.00 0.00 C ATOM 136 CE1 PHE A 7 3.040 2.394 -3.209 1.00 0.00 C ATOM 137 CE2 PHE A 7 3.038 1.275 -5.355 1.00 0.00 C ATOM 138 CZ PHE A 7 3.735 1.768 -4.251 1.00 0.00 C ATOM 0 H PHE A 7 -0.472 4.315 -3.585 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.271 2.104 -3.190 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -0.949 1.274 -4.951 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -0.772 3.007 -5.148 1.00 0.00 H new ATOM 0 HD1 PHE A 7 1.121 3.008 -2.462 1.00 0.00 H new ATOM 0 HD2 PHE A 7 1.112 1.030 -6.270 1.00 0.00 H new ATOM 0 HE1 PHE A 7 3.581 2.776 -2.356 1.00 0.00 H new ATOM 0 HE2 PHE A 7 3.571 0.791 -6.160 1.00 0.00 H new ATOM 0 HZ PHE A 7 4.809 1.667 -4.200 1.00 0.00 H new ATOM 148 N GLN A 8 0.099 2.174 -1.103 1.00 0.00 N ATOM 149 CA GLN A 8 0.615 1.449 0.069 1.00 0.00 C ATOM 150 C GLN A 8 -0.591 1.217 0.962 1.00 0.00 C ATOM 151 O GLN A 8 -0.740 0.190 1.591 1.00 0.00 O ATOM 152 CB GLN A 8 1.625 2.399 0.707 1.00 0.00 C ATOM 153 CG GLN A 8 1.383 2.487 2.207 1.00 0.00 C ATOM 154 CD GLN A 8 1.659 1.137 2.869 1.00 0.00 C ATOM 155 OE1 GLN A 8 2.739 0.594 2.749 1.00 0.00 O ATOM 156 NE2 GLN A 8 0.713 0.570 3.570 1.00 0.00 N ATOM 0 H GLN A 8 0.367 3.157 -1.155 1.00 0.00 H new ATOM 0 HA GLN A 8 1.095 0.493 -0.139 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.639 2.048 0.514 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.539 3.389 0.258 1.00 0.00 H new ATOM 0 HG2 GLN A 8 2.027 3.251 2.642 1.00 0.00 H new ATOM 0 HG3 GLN A 8 0.354 2.790 2.399 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -0.193 1.028 3.669 1.00 0.00 H new ATOM 0 HE22 GLN A 8 0.880 -0.331 4.018 1.00 0.00 H new ATOM 165 N ASN A 9 -1.479 2.178 0.974 1.00 0.00 N ATOM 166 CA ASN A 9 -2.718 2.027 1.784 1.00 0.00 C ATOM 167 C ASN A 9 -3.639 1.050 1.075 1.00 0.00 C ATOM 168 O ASN A 9 -4.450 0.382 1.674 1.00 0.00 O ATOM 169 CB ASN A 9 -3.332 3.415 1.858 1.00 0.00 C ATOM 170 CG ASN A 9 -2.742 4.186 3.035 1.00 0.00 C ATOM 171 OD1 ASN A 9 -3.431 4.491 3.988 1.00 0.00 O ATOM 172 ND2 ASN A 9 -1.488 4.513 3.005 1.00 0.00 N ATOM 0 H ASN A 9 -1.398 3.055 0.460 1.00 0.00 H new ATOM 0 HA ASN A 9 -2.533 1.640 2.786 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.145 3.954 0.929 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -4.414 3.337 1.969 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -1.077 5.028 3.783 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -0.913 4.255 2.203 1.00 0.00 H new ATOM 179 N ARG A 10 -3.463 0.928 -0.195 1.00 0.00 N ATOM 180 CA ARG A 10 -4.241 -0.054 -0.981 1.00 0.00 C ATOM 181 C ARG A 10 -3.408 -1.335 -0.983 1.00 0.00 C ATOM 182 O ARG A 10 -3.872 -2.417 -1.284 1.00 0.00 O ATOM 183 CB ARG A 10 -4.349 0.605 -2.356 1.00 0.00 C ATOM 184 CG ARG A 10 -3.372 -0.026 -3.356 1.00 0.00 C ATOM 185 CD ARG A 10 -3.511 0.675 -4.708 1.00 0.00 C ATOM 186 NE ARG A 10 -4.757 0.118 -5.306 1.00 0.00 N ATOM 187 CZ ARG A 10 -4.956 0.200 -6.592 1.00 0.00 C ATOM 188 NH1 ARG A 10 -4.981 1.368 -7.177 1.00 0.00 N ATOM 189 NH2 ARG A 10 -5.131 -0.884 -7.296 1.00 0.00 N ATOM 0 H ARG A 10 -2.798 1.478 -0.738 1.00 0.00 H new ATOM 0 HA ARG A 10 -5.235 -0.309 -0.614 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -5.368 0.507 -2.729 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -4.143 1.672 -2.267 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -2.349 0.065 -2.990 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -3.579 -1.091 -3.462 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -3.581 1.756 -4.587 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -2.647 0.481 -5.344 1.00 0.00 H new ATOM 0 HE ARG A 10 -5.454 -0.327 -4.709 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -4.845 2.217 -6.628 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -5.137 1.431 -8.183 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -5.112 -1.796 -6.841 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -5.287 -0.819 -8.302 1.00 0.00 H new ATOM 203 N ARG A 11 -2.169 -1.183 -0.594 1.00 0.00 N ATOM 204 CA ARG A 11 -1.234 -2.320 -0.493 1.00 0.00 C ATOM 205 C ARG A 11 -1.458 -2.991 0.838 1.00 0.00 C ATOM 206 O ARG A 11 -1.550 -4.194 0.937 1.00 0.00 O ATOM 207 CB ARG A 11 0.156 -1.682 -0.510 1.00 0.00 C ATOM 208 CG ARG A 11 1.099 -2.503 -1.378 1.00 0.00 C ATOM 209 CD ARG A 11 2.542 -2.148 -1.027 1.00 0.00 C ATOM 210 NE ARG A 11 2.685 -0.725 -1.438 1.00 0.00 N ATOM 211 CZ ARG A 11 3.824 -0.111 -1.266 1.00 0.00 C ATOM 212 NH1 ARG A 11 4.133 0.374 -0.096 1.00 0.00 N ATOM 213 NH2 ARG A 11 4.656 0.012 -2.263 1.00 0.00 N ATOM 0 H ARG A 11 -1.763 -0.284 -0.336 1.00 0.00 H new ATOM 0 HA ARG A 11 -1.359 -3.055 -1.288 1.00 0.00 H new ATOM 0 HB2 ARG A 11 0.092 -0.663 -0.892 1.00 0.00 H new ATOM 0 HB3 ARG A 11 0.547 -1.618 0.505 1.00 0.00 H new ATOM 0 HG2 ARG A 11 0.925 -3.567 -1.219 1.00 0.00 H new ATOM 0 HG3 ARG A 11 0.909 -2.303 -2.432 1.00 0.00 H new ATOM 0 HD2 ARG A 11 2.734 -2.275 0.038 1.00 0.00 H new ATOM 0 HD3 ARG A 11 3.248 -2.787 -1.557 1.00 0.00 H new ATOM 0 HE ARG A 11 1.895 -0.231 -1.853 1.00 0.00 H new ATOM 0 HH11 ARG A 11 3.485 0.274 0.685 1.00 0.00 H new ATOM 0 HH12 ARG A 11 5.023 0.854 0.038 1.00 0.00 H new ATOM 0 HH21 ARG A 11 4.417 -0.372 -3.177 1.00 0.00 H new ATOM 0 HH22 ARG A 11 5.546 0.492 -2.128 1.00 0.00 H new ATOM 227 N MET A 12 -1.565 -2.202 1.870 1.00 0.00 N ATOM 228 CA MET A 12 -1.804 -2.774 3.209 1.00 0.00 C ATOM 229 C MET A 12 -3.008 -3.714 3.122 1.00 0.00 C ATOM 230 O MET A 12 -3.124 -4.689 3.837 1.00 0.00 O ATOM 231 CB MET A 12 -2.074 -1.572 4.103 1.00 0.00 C ATOM 232 CG MET A 12 -3.430 -0.995 3.772 1.00 0.00 C ATOM 233 SD MET A 12 -3.699 0.505 4.756 1.00 0.00 S ATOM 234 CE MET A 12 -5.450 0.746 4.369 1.00 0.00 C ATOM 0 H MET A 12 -1.496 -1.185 1.837 1.00 0.00 H new ATOM 0 HA MET A 12 -0.971 -3.358 3.600 1.00 0.00 H new ATOM 0 HB2 MET A 12 -2.039 -1.869 5.151 1.00 0.00 H new ATOM 0 HB3 MET A 12 -1.301 -0.817 3.960 1.00 0.00 H new ATOM 0 HG2 MET A 12 -3.489 -0.762 2.709 1.00 0.00 H new ATOM 0 HG3 MET A 12 -4.210 -1.726 3.982 1.00 0.00 H new ATOM 0 HE1 MET A 12 -5.674 1.812 4.348 1.00 0.00 H new ATOM 0 HE2 MET A 12 -5.671 0.309 3.395 1.00 0.00 H new ATOM 0 HE3 MET A 12 -6.061 0.262 5.131 1.00 0.00 H new ATOM 244 N LYS A 13 -3.882 -3.412 2.206 1.00 0.00 N ATOM 245 CA LYS A 13 -5.095 -4.251 1.972 1.00 0.00 C ATOM 246 C LYS A 13 -4.728 -5.459 1.114 1.00 0.00 C ATOM 247 O LYS A 13 -5.389 -5.756 0.137 1.00 0.00 O ATOM 248 CB LYS A 13 -6.033 -3.335 1.195 1.00 0.00 C ATOM 249 CG LYS A 13 -6.148 -2.022 1.941 1.00 0.00 C ATOM 250 CD LYS A 13 -6.531 -2.290 3.405 1.00 0.00 C ATOM 251 CE LYS A 13 -7.931 -2.887 3.466 1.00 0.00 C ATOM 252 NZ LYS A 13 -7.736 -4.360 3.593 1.00 0.00 N ATOM 0 H LYS A 13 -3.807 -2.600 1.594 1.00 0.00 H new ATOM 0 HA LYS A 13 -5.536 -4.626 2.896 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.650 -3.167 0.188 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.014 -3.798 1.090 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.202 -1.483 1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.899 -1.389 1.469 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.813 -2.973 3.860 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.495 -1.363 3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.489 -2.491 4.315 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.500 -2.643 2.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.583 -4.787 4.020 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.578 -4.772 2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.911 -4.550 4.197 1.00 0.00 H new ATOM 266 N TRP A 14 -3.648 -6.121 1.425 1.00 0.00 N ATOM 267 CA TRP A 14 -3.215 -7.248 0.582 1.00 0.00 C ATOM 268 C TRP A 14 -3.328 -8.604 1.271 1.00 0.00 C ATOM 269 O TRP A 14 -4.017 -8.782 2.255 1.00 0.00 O ATOM 270 CB TRP A 14 -1.757 -6.933 0.319 1.00 0.00 C ATOM 271 CG TRP A 14 -1.598 -6.560 -1.075 1.00 0.00 C ATOM 272 CD1 TRP A 14 -1.977 -5.419 -1.637 1.00 0.00 C ATOM 273 CD2 TRP A 14 -1.025 -7.366 -2.074 1.00 0.00 C ATOM 274 NE1 TRP A 14 -1.632 -5.468 -2.987 1.00 0.00 N ATOM 275 CE2 TRP A 14 -1.032 -6.686 -3.295 1.00 0.00 C ATOM 276 CE3 TRP A 14 -0.499 -8.631 -1.994 1.00 0.00 C ATOM 277 CZ2 TRP A 14 -0.505 -7.279 -4.442 1.00 0.00 C ATOM 278 CZ3 TRP A 14 0.028 -9.249 -3.118 1.00 0.00 C ATOM 279 CH2 TRP A 14 0.030 -8.575 -4.355 1.00 0.00 C ATOM 0 H TRP A 14 -3.052 -5.923 2.229 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.837 -7.336 -0.309 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -1.425 -6.121 0.966 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -1.137 -7.799 0.550 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -2.467 -4.597 -1.136 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -1.796 -4.716 -3.656 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -0.495 -9.150 -1.047 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -0.508 -6.750 -5.383 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 0.437 -10.246 -3.045 1.00 0.00 H new ATOM 0 HH2 TRP A 14 0.441 -9.052 -5.232 1.00 0.00 H new ATOM 290 N LYS A 15 -2.634 -9.560 0.716 1.00 0.00 N ATOM 291 CA LYS A 15 -2.640 -10.941 1.255 1.00 0.00 C ATOM 292 C LYS A 15 -1.203 -11.374 1.581 1.00 0.00 C ATOM 293 O LYS A 15 -0.968 -12.468 2.054 1.00 0.00 O ATOM 294 CB LYS A 15 -3.221 -11.833 0.139 1.00 0.00 C ATOM 295 CG LYS A 15 -3.114 -11.152 -1.235 1.00 0.00 C ATOM 296 CD LYS A 15 -4.142 -10.017 -1.340 1.00 0.00 C ATOM 297 CE LYS A 15 -5.237 -10.399 -2.339 1.00 0.00 C ATOM 298 NZ LYS A 15 -5.334 -9.239 -3.269 1.00 0.00 N ATOM 0 H LYS A 15 -2.049 -9.433 -0.110 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.228 -11.015 2.169 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.690 -12.784 0.118 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.266 -12.056 0.356 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.108 -10.757 -1.377 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.284 -11.882 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.582 -9.821 -0.362 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.651 -9.098 -1.659 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.981 -11.313 -2.874 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -6.186 -10.580 -1.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.066 -9.427 -3.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.586 -8.384 -2.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.418 -9.095 -3.741 1.00 0.00 H new ATOM 312 N LYS A 16 -0.239 -10.520 1.319 1.00 0.00 N ATOM 313 CA LYS A 16 1.187 -10.871 1.597 1.00 0.00 C ATOM 314 C LYS A 16 1.340 -11.440 3.012 1.00 0.00 C ATOM 315 O LYS A 16 1.453 -12.648 3.134 1.00 0.00 O ATOM 316 CB LYS A 16 1.953 -9.551 1.466 1.00 0.00 C ATOM 317 CG LYS A 16 2.781 -9.561 0.175 1.00 0.00 C ATOM 318 CD LYS A 16 2.220 -8.529 -0.811 1.00 0.00 C ATOM 319 CE LYS A 16 3.207 -7.368 -0.957 1.00 0.00 C ATOM 320 NZ LYS A 16 3.127 -6.974 -2.391 1.00 0.00 N ATOM 321 OXT LYS A 16 1.340 -10.656 3.947 1.00 0.00 O ATOM 0 H LYS A 16 -0.383 -9.591 0.923 1.00 0.00 H new ATOM 0 HA LYS A 16 1.559 -11.633 0.912 1.00 0.00 H new ATOM 0 HB2 LYS A 16 1.255 -8.714 1.456 1.00 0.00 H new ATOM 0 HB3 LYS A 16 2.606 -9.411 2.327 1.00 0.00 H new ATOM 0 HG2 LYS A 16 3.823 -9.334 0.399 1.00 0.00 H new ATOM 0 HG3 LYS A 16 2.760 -10.554 -0.273 1.00 0.00 H new ATOM 0 HD2 LYS A 16 2.045 -8.995 -1.781 1.00 0.00 H new ATOM 0 HD3 LYS A 16 1.258 -8.159 -0.457 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.939 -6.538 -0.304 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.218 -7.673 -0.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 3.777 -6.182 -2.570 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.394 -7.782 -2.989 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.155 -6.682 -2.617 1.00 0.00 H new