USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 178 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 16 GLN : amide:sc= 0.0124 X(o=0.012,f=-0.3) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.849 -3.177 -2.414 1.00 0.00 N ATOM 2 CA LYS A 1 15.372 -3.241 -2.409 1.00 0.00 C ATOM 3 C LYS A 1 15.012 -2.497 -1.101 1.00 0.00 C ATOM 4 O LYS A 1 14.829 -3.111 -0.043 1.00 0.00 O ATOM 5 CB LYS A 1 14.802 -4.684 -2.542 1.00 0.00 C ATOM 6 CG LYS A 1 15.356 -5.810 -1.627 1.00 0.00 C ATOM 7 CD LYS A 1 16.572 -6.578 -2.195 1.00 0.00 C ATOM 8 CE LYS A 1 17.056 -7.758 -1.328 1.00 0.00 C ATOM 9 NZ LYS A 1 17.709 -7.330 -0.075 1.00 0.00 N ATOM 0 H1 LYS A 1 17.214 -3.654 -3.263 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.153 -2.183 -2.418 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.220 -3.649 -1.565 1.00 0.00 H new ATOM 0 HA LYS A 1 14.911 -2.777 -3.281 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.726 -4.627 -2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.949 -5.000 -3.575 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.637 -5.373 -0.669 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.556 -6.523 -1.429 1.00 0.00 H new ATOM 0 HD2 LYS A 1 16.315 -6.955 -3.185 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.398 -5.878 -2.324 1.00 0.00 H new ATOM 0 HE2 LYS A 1 16.206 -8.396 -1.087 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.755 -8.363 -1.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.011 -8.167 0.463 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 18.539 -6.744 -0.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.038 -6.777 0.495 1.00 0.00 H new ATOM 22 N MET A 2 14.946 -1.150 -1.180 1.00 0.00 N ATOM 23 CA MET A 2 14.629 -0.298 -0.014 1.00 0.00 C ATOM 24 C MET A 2 13.878 1.007 -0.432 1.00 0.00 C ATOM 25 O MET A 2 14.365 2.131 -0.284 1.00 0.00 O ATOM 26 CB MET A 2 15.959 -0.119 0.791 1.00 0.00 C ATOM 27 CG MET A 2 17.056 0.778 0.184 1.00 0.00 C ATOM 28 SD MET A 2 18.543 0.687 1.209 1.00 0.00 S ATOM 29 CE MET A 2 19.637 1.805 0.311 1.00 0.00 C ATOM 0 H MET A 2 15.109 -0.629 -2.042 1.00 0.00 H new ATOM 0 HA MET A 2 13.906 -0.761 0.657 1.00 0.00 H new ATOM 0 HB2 MET A 2 15.704 0.282 1.772 1.00 0.00 H new ATOM 0 HB3 MET A 2 16.388 -1.108 0.952 1.00 0.00 H new ATOM 0 HG2 MET A 2 17.282 0.457 -0.833 1.00 0.00 H new ATOM 0 HG3 MET A 2 16.706 1.808 0.123 1.00 0.00 H new ATOM 0 HE1 MET A 2 20.600 1.858 0.819 1.00 0.00 H new ATOM 0 HE2 MET A 2 19.782 1.435 -0.704 1.00 0.00 H new ATOM 0 HE3 MET A 2 19.191 2.799 0.274 1.00 0.00 H new ATOM 39 N ASN A 3 12.651 0.814 -0.944 1.00 0.00 N ATOM 40 CA ASN A 3 11.720 1.887 -1.373 1.00 0.00 C ATOM 41 C ASN A 3 10.275 1.350 -1.226 1.00 0.00 C ATOM 42 O ASN A 3 9.464 2.028 -0.584 1.00 0.00 O ATOM 43 CB ASN A 3 12.084 2.452 -2.777 1.00 0.00 C ATOM 44 CG ASN A 3 11.265 3.672 -3.236 1.00 0.00 C ATOM 45 OD1 ASN A 3 10.292 3.543 -3.978 1.00 0.00 O ATOM 46 ND2 ASN A 3 11.640 4.870 -2.813 1.00 0.00 N ATOM 0 H ASN A 3 12.262 -0.119 -1.077 1.00 0.00 H new ATOM 0 HA ASN A 3 11.809 2.763 -0.731 1.00 0.00 H new ATOM 0 HB2 ASN A 3 13.139 2.725 -2.777 1.00 0.00 H new ATOM 0 HB3 ASN A 3 11.961 1.657 -3.512 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.120 5.699 -3.102 1.00 0.00 H new ATOM 0 HD22 ASN A 3 12.448 4.964 -2.198 1.00 0.00 H new ATOM 53 N MET A 4 9.930 0.178 -1.814 1.00 0.00 N ATOM 54 CA MET A 4 8.584 -0.430 -1.656 1.00 0.00 C ATOM 55 C MET A 4 8.442 -1.196 -0.278 1.00 0.00 C ATOM 56 O MET A 4 7.693 -2.164 -0.169 1.00 0.00 O ATOM 57 CB MET A 4 8.156 -1.242 -2.902 1.00 0.00 C ATOM 58 CG MET A 4 9.144 -2.339 -3.258 1.00 0.00 C ATOM 59 SD MET A 4 8.459 -3.467 -4.499 1.00 0.00 S ATOM 60 CE MET A 4 9.830 -4.624 -4.681 1.00 0.00 C ATOM 0 H MET A 4 10.563 -0.365 -2.401 1.00 0.00 H new ATOM 0 HA MET A 4 7.855 0.379 -1.601 1.00 0.00 H new ATOM 0 HB2 MET A 4 7.177 -1.686 -2.722 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.049 -0.567 -3.751 1.00 0.00 H new ATOM 0 HG2 MET A 4 10.064 -1.894 -3.637 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.407 -2.899 -2.361 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.568 -5.387 -5.414 1.00 0.00 H new ATOM 0 HE2 MET A 4 10.717 -4.087 -5.017 1.00 0.00 H new ATOM 0 HE3 MET A 4 10.035 -5.099 -3.722 1.00 0.00 H new ATOM 70 N LEU A 5 9.133 -0.739 0.790 1.00 0.00 N ATOM 71 CA LEU A 5 9.085 -1.302 2.158 1.00 0.00 C ATOM 72 C LEU A 5 7.829 -0.715 2.871 1.00 0.00 C ATOM 73 O LEU A 5 6.910 -1.451 3.238 1.00 0.00 O ATOM 74 CB LEU A 5 10.478 -1.243 2.827 1.00 0.00 C ATOM 75 CG LEU A 5 10.993 0.142 3.265 1.00 0.00 C ATOM 76 CD1 LEU A 5 10.675 0.468 4.734 1.00 0.00 C ATOM 77 CD2 LEU A 5 12.493 0.221 3.019 1.00 0.00 C ATOM 0 H LEU A 5 9.762 0.061 0.721 1.00 0.00 H new ATOM 0 HA LEU A 5 8.912 -2.377 2.204 1.00 0.00 H new ATOM 0 HB2 LEU A 5 10.458 -1.889 3.705 1.00 0.00 H new ATOM 0 HB3 LEU A 5 11.203 -1.669 2.134 1.00 0.00 H new ATOM 0 HG LEU A 5 10.470 0.888 2.666 1.00 0.00 H new ATOM 0 HD11 LEU A 5 11.064 1.456 4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.595 0.455 4.884 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.140 -0.276 5.381 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.861 1.199 3.328 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.998 -0.555 3.595 1.00 0.00 H new ATOM 0 HD23 LEU A 5 12.696 0.075 1.958 1.00 0.00 H new ATOM 89 N LYS A 6 7.813 0.625 3.005 1.00 0.00 N ATOM 90 CA LYS A 6 6.715 1.418 3.583 1.00 0.00 C ATOM 91 C LYS A 6 5.645 1.711 2.486 1.00 0.00 C ATOM 92 O LYS A 6 4.455 1.685 2.805 1.00 0.00 O ATOM 93 CB LYS A 6 7.319 2.696 4.224 1.00 0.00 C ATOM 94 CG LYS A 6 6.346 3.464 5.144 1.00 0.00 C ATOM 95 CD LYS A 6 6.987 4.710 5.792 1.00 0.00 C ATOM 96 CE LYS A 6 6.072 5.480 6.765 1.00 0.00 C ATOM 97 NZ LYS A 6 4.966 6.189 6.092 1.00 0.00 N ATOM 0 H LYS A 6 8.595 1.205 2.702 1.00 0.00 H new ATOM 0 HA LYS A 6 6.197 0.872 4.371 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.202 2.418 4.800 1.00 0.00 H new ATOM 0 HB3 LYS A 6 7.654 3.364 3.430 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.473 3.770 4.567 1.00 0.00 H new ATOM 0 HG3 LYS A 6 5.991 2.795 5.928 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.885 4.401 6.328 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.305 5.389 5.001 1.00 0.00 H new ATOM 0 HE2 LYS A 6 5.657 4.782 7.492 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.671 6.201 7.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.390 6.686 6.801 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.355 6.878 5.418 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.373 5.503 5.583 1.00 0.00 H new ATOM 110 N GLU A 7 6.051 1.995 1.221 1.00 0.00 N ATOM 111 CA GLU A 7 5.116 2.231 0.088 1.00 0.00 C ATOM 112 C GLU A 7 4.268 0.973 -0.225 1.00 0.00 C ATOM 113 O GLU A 7 3.097 1.168 -0.553 1.00 0.00 O ATOM 114 CB GLU A 7 5.839 2.810 -1.154 1.00 0.00 C ATOM 115 CG GLU A 7 6.370 4.249 -0.969 1.00 0.00 C ATOM 116 CD GLU A 7 7.176 4.758 -2.165 1.00 0.00 C ATOM 117 OE1 GLU A 7 8.394 4.925 -2.135 1.00 0.00 O ATOM 118 OE2 GLU A 7 6.385 5.020 -3.255 1.00 0.00 O ATOM 0 H GLU A 7 7.034 2.067 0.958 1.00 0.00 H new ATOM 0 HA GLU A 7 4.410 3.001 0.400 1.00 0.00 H new ATOM 0 HB2 GLU A 7 6.674 2.158 -1.411 1.00 0.00 H new ATOM 0 HB3 GLU A 7 5.151 2.795 -2.000 1.00 0.00 H new ATOM 0 HG2 GLU A 7 5.528 4.919 -0.796 1.00 0.00 H new ATOM 0 HG3 GLU A 7 6.995 4.286 -0.077 1.00 0.00 H new ATOM 126 N ASN A 8 4.798 -0.278 -0.161 1.00 0.00 N ATOM 127 CA ASN A 8 3.947 -1.490 -0.388 1.00 0.00 C ATOM 128 C ASN A 8 2.863 -1.601 0.739 1.00 0.00 C ATOM 129 O ASN A 8 1.688 -1.827 0.447 1.00 0.00 O ATOM 130 CB ASN A 8 4.782 -2.793 -0.441 1.00 0.00 C ATOM 131 CG ASN A 8 4.022 -4.072 -0.852 1.00 0.00 C ATOM 132 OD1 ASN A 8 3.590 -4.856 -0.008 1.00 0.00 O ATOM 133 ND2 ASN A 8 3.843 -4.305 -2.145 1.00 0.00 N ATOM 0 H ASN A 8 5.778 -0.477 0.039 1.00 0.00 H new ATOM 0 HA ASN A 8 3.465 -1.370 -1.358 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.606 -2.644 -1.139 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.223 -2.957 0.542 1.00 0.00 H new ATOM 0 HD21 ASN A 8 3.343 -5.141 -2.448 1.00 0.00 H new ATOM 0 HD22 ASN A 8 4.205 -3.648 -2.836 1.00 0.00 H new ATOM 140 N VAL A 9 3.283 -1.417 2.010 1.00 0.00 N ATOM 141 CA VAL A 9 2.414 -1.424 3.208 1.00 0.00 C ATOM 142 C VAL A 9 1.367 -0.228 3.280 1.00 0.00 C ATOM 143 O VAL A 9 0.528 -0.210 4.182 1.00 0.00 O ATOM 144 CB VAL A 9 3.422 -1.659 4.400 1.00 0.00 C ATOM 145 CG1 VAL A 9 3.579 -0.501 5.411 1.00 0.00 C ATOM 146 CG2 VAL A 9 3.076 -2.954 5.148 1.00 0.00 C ATOM 0 H VAL A 9 4.264 -1.255 2.237 1.00 0.00 H new ATOM 0 HA VAL A 9 1.670 -2.220 3.220 1.00 0.00 H new ATOM 0 HB VAL A 9 4.392 -1.729 3.908 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.297 -0.784 6.180 1.00 0.00 H new ATOM 0 HG12 VAL A 9 3.935 0.389 4.892 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.615 -0.290 5.875 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.781 -3.101 5.967 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.065 -2.884 5.548 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.137 -3.798 4.461 1.00 0.00 H new ATOM 156 N ASP A 10 1.463 0.757 2.356 1.00 0.00 N ATOM 157 CA ASP A 10 0.591 1.921 2.172 1.00 0.00 C ATOM 158 C ASP A 10 -0.342 1.614 0.939 1.00 0.00 C ATOM 159 O ASP A 10 -1.497 2.020 0.963 1.00 0.00 O ATOM 160 CB ASP A 10 1.441 3.191 1.968 1.00 0.00 C ATOM 161 CG ASP A 10 0.724 4.488 2.365 1.00 0.00 C ATOM 162 OD1 ASP A 10 0.776 4.970 3.496 1.00 0.00 O ATOM 163 OD2 ASP A 10 0.022 5.036 1.322 1.00 0.00 O ATOM 0 H ASP A 10 2.217 0.749 1.669 1.00 0.00 H new ATOM 0 HA ASP A 10 -0.027 2.105 3.051 1.00 0.00 H new ATOM 0 HB2 ASP A 10 2.358 3.101 2.551 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.735 3.256 0.920 1.00 0.00 H new ATOM 169 N TYR A 11 0.168 0.929 -0.122 1.00 0.00 N ATOM 170 CA TYR A 11 -0.568 0.510 -1.338 1.00 0.00 C ATOM 171 C TYR A 11 -1.696 -0.544 -1.112 1.00 0.00 C ATOM 172 O TYR A 11 -2.741 -0.442 -1.757 1.00 0.00 O ATOM 173 CB TYR A 11 0.451 0.007 -2.391 1.00 0.00 C ATOM 174 CG TYR A 11 -0.088 0.053 -3.831 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.059 1.252 -4.550 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.689 -1.076 -4.398 1.00 0.00 C ATOM 177 CE1 TYR A 11 -0.588 1.310 -5.838 1.00 0.00 C ATOM 178 CE2 TYR A 11 -1.217 -1.016 -5.686 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.161 0.175 -6.409 1.00 0.00 C ATOM 180 OH TYR A 11 -1.692 0.236 -7.672 1.00 0.00 O ATOM 0 H TYR A 11 1.147 0.644 -0.149 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.100 1.394 -1.690 1.00 0.00 H new ATOM 0 HB2 TYR A 11 1.355 0.613 -2.330 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.736 -1.017 -2.150 1.00 0.00 H new ATOM 0 HD1 TYR A 11 0.375 2.136 -4.106 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.744 -1.997 -3.836 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -0.554 2.235 -6.394 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.670 -1.893 -6.125 1.00 0.00 H new ATOM 0 HH TYR A 11 -2.050 -0.642 -7.919 1.00 0.00 H new ATOM 190 N ILE A 12 -1.468 -1.568 -0.257 1.00 0.00 N ATOM 191 CA ILE A 12 -2.476 -2.615 0.092 1.00 0.00 C ATOM 192 C ILE A 12 -3.649 -1.919 0.841 1.00 0.00 C ATOM 193 O ILE A 12 -4.803 -2.074 0.427 1.00 0.00 O ATOM 194 CB ILE A 12 -1.818 -3.882 0.740 1.00 0.00 C ATOM 195 CG1 ILE A 12 -1.165 -4.863 -0.286 1.00 0.00 C ATOM 196 CG2 ILE A 12 -2.773 -4.722 1.627 1.00 0.00 C ATOM 197 CD1 ILE A 12 0.073 -4.368 -1.047 1.00 0.00 C ATOM 0 H ILE A 12 -0.575 -1.698 0.218 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.930 -3.068 -0.790 1.00 0.00 H new ATOM 0 HB ILE A 12 -1.046 -3.430 1.363 1.00 0.00 H new ATOM 0 HG12 ILE A 12 -0.891 -5.774 0.246 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -1.923 -5.138 -1.019 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -2.234 -5.578 2.033 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -3.146 -4.106 2.445 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -3.612 -5.074 1.027 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.421 -5.149 -1.723 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.185 -3.478 -1.622 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.863 -4.125 -0.337 1.00 0.00 H new ATOM 209 N GLN A 13 -3.345 -1.162 1.919 1.00 0.00 N ATOM 210 CA GLN A 13 -4.348 -0.387 2.673 1.00 0.00 C ATOM 211 C GLN A 13 -5.016 0.709 1.766 1.00 0.00 C ATOM 212 O GLN A 13 -6.191 1.008 1.990 1.00 0.00 O ATOM 213 CB GLN A 13 -3.762 0.147 4.003 1.00 0.00 C ATOM 214 CG GLN A 13 -2.581 1.138 3.907 1.00 0.00 C ATOM 215 CD GLN A 13 -2.044 1.627 5.263 1.00 0.00 C ATOM 216 OE1 GLN A 13 -1.699 0.840 6.144 1.00 0.00 O ATOM 217 NE2 GLN A 13 -1.931 2.933 5.450 1.00 0.00 N ATOM 0 H GLN A 13 -2.398 -1.073 2.288 1.00 0.00 H new ATOM 0 HA GLN A 13 -5.161 -1.050 2.967 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.566 0.633 4.556 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -3.438 -0.708 4.597 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -1.768 0.662 3.359 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.896 2.003 3.322 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -2.219 3.580 4.716 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -1.556 3.292 6.328 1.00 0.00 H new ATOM 226 N LYS A 14 -4.301 1.283 0.752 1.00 0.00 N ATOM 227 CA LYS A 14 -4.888 2.279 -0.182 1.00 0.00 C ATOM 228 C LYS A 14 -5.951 1.639 -1.142 1.00 0.00 C ATOM 229 O LYS A 14 -7.038 2.204 -1.291 1.00 0.00 O ATOM 230 CB LYS A 14 -3.768 3.042 -0.938 1.00 0.00 C ATOM 231 CG LYS A 14 -4.246 4.195 -1.850 1.00 0.00 C ATOM 232 CD LYS A 14 -3.119 4.993 -2.538 1.00 0.00 C ATOM 233 CE LYS A 14 -2.337 4.205 -3.608 1.00 0.00 C ATOM 234 NZ LYS A 14 -1.328 5.048 -4.274 1.00 0.00 N ATOM 0 H LYS A 14 -3.321 1.070 0.566 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.438 3.013 0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.070 3.447 -0.205 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.213 2.328 -1.546 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -4.900 3.783 -2.618 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.847 4.883 -1.255 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -3.550 5.880 -3.002 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -2.420 5.339 -1.777 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.848 3.348 -3.144 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.031 3.812 -4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.822 4.485 -4.987 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.798 5.852 -4.737 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.651 5.403 -3.568 1.00 0.00 H new ATOM 247 N ASN A 15 -5.638 0.475 -1.759 1.00 0.00 N ATOM 248 CA ASN A 15 -6.550 -0.282 -2.661 1.00 0.00 C ATOM 249 C ASN A 15 -7.973 -0.554 -2.087 1.00 0.00 C ATOM 250 O ASN A 15 -8.993 -0.160 -2.656 1.00 0.00 O ATOM 251 CB ASN A 15 -5.863 -1.621 -3.060 1.00 0.00 C ATOM 252 CG ASN A 15 -6.335 -2.263 -4.381 1.00 0.00 C ATOM 253 OD1 ASN A 15 -6.700 -1.596 -5.350 1.00 0.00 O ATOM 254 ND2 ASN A 15 -6.294 -3.582 -4.450 1.00 0.00 N ATOM 0 H ASN A 15 -4.730 0.025 -1.644 1.00 0.00 H new ATOM 0 HA ASN A 15 -6.720 0.355 -3.529 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.789 -1.448 -3.128 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -6.020 -2.339 -2.255 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -6.566 -4.056 -5.311 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -5.990 -4.126 -3.642 1.00 0.00 H new ATOM 261 N GLN A 16 -7.966 -1.212 -0.920 1.00 0.00 N ATOM 262 CA GLN A 16 -9.156 -1.607 -0.156 1.00 0.00 C ATOM 263 C GLN A 16 -9.990 -0.446 0.474 1.00 0.00 C ATOM 264 O GLN A 16 -11.210 -0.584 0.582 1.00 0.00 O ATOM 265 CB GLN A 16 -8.655 -2.733 0.792 1.00 0.00 C ATOM 266 CG GLN A 16 -7.997 -2.305 2.127 1.00 0.00 C ATOM 267 CD GLN A 16 -7.498 -3.492 2.965 1.00 0.00 C ATOM 268 OE1 GLN A 16 -8.254 -4.101 3.722 1.00 0.00 O ATOM 269 NE2 GLN A 16 -6.227 -3.848 2.857 1.00 0.00 N ATOM 0 H GLN A 16 -7.098 -1.494 -0.465 1.00 0.00 H new ATOM 0 HA GLN A 16 -9.945 -1.987 -0.805 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -9.503 -3.377 1.026 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.936 -3.340 0.242 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.159 -1.641 1.915 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.717 -1.733 2.712 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -5.606 -3.339 2.228 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.869 -4.631 3.403 1.00 0.00 H new ATOM 278 N ASN A 17 -9.347 0.680 0.866 1.00 0.00 N ATOM 279 CA ASN A 17 -10.026 1.873 1.430 1.00 0.00 C ATOM 280 C ASN A 17 -10.944 2.629 0.416 1.00 0.00 C ATOM 281 O ASN A 17 -12.016 3.091 0.818 1.00 0.00 O ATOM 282 CB ASN A 17 -8.975 2.776 2.141 1.00 0.00 C ATOM 283 CG ASN A 17 -9.557 3.932 2.981 1.00 0.00 C ATOM 284 OD1 ASN A 17 -10.085 3.725 4.073 1.00 0.00 O ATOM 285 ND2 ASN A 17 -9.474 5.161 2.495 1.00 0.00 N ATOM 0 H ASN A 17 -8.335 0.787 0.799 1.00 0.00 H new ATOM 0 HA ASN A 17 -10.740 1.533 2.180 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.363 2.150 2.790 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.311 3.197 1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.850 5.946 3.027 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -9.034 5.322 1.589 1.00 0.00 H new ATOM 292 N LEU A 18 -10.553 2.731 -0.873 1.00 0.00 N ATOM 293 CA LEU A 18 -11.350 3.380 -1.947 1.00 0.00 C ATOM 294 C LEU A 18 -12.735 2.699 -2.161 1.00 0.00 C ATOM 295 O LEU A 18 -13.777 3.319 -1.934 1.00 0.00 O ATOM 296 CB LEU A 18 -10.473 3.432 -3.233 1.00 0.00 C ATOM 297 CG LEU A 18 -9.114 4.166 -3.064 1.00 0.00 C ATOM 298 CD1 LEU A 18 -8.107 3.741 -4.138 1.00 0.00 C ATOM 299 CD2 LEU A 18 -9.269 5.684 -2.959 1.00 0.00 C ATOM 0 H LEU A 18 -9.663 2.361 -1.206 1.00 0.00 H new ATOM 0 HA LEU A 18 -11.605 4.399 -1.655 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -10.280 2.412 -3.566 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -11.040 3.924 -4.023 1.00 0.00 H new ATOM 0 HG LEU A 18 -8.701 3.852 -2.105 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -7.168 4.275 -3.988 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -7.930 2.668 -4.066 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -8.506 3.978 -5.125 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -8.287 6.143 -2.842 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -9.742 6.065 -3.864 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.888 5.928 -2.096 1.00 0.00 H new ATOM 311 N PHE A 19 -12.704 1.411 -2.539 1.00 0.00 N ATOM 312 CA PHE A 19 -13.883 0.556 -2.752 1.00 0.00 C ATOM 313 C PHE A 19 -14.132 -0.366 -1.506 1.00 0.00 C ATOM 314 O PHE A 19 -14.195 -1.592 -1.636 1.00 0.00 O ATOM 315 CB PHE A 19 -13.695 -0.178 -4.118 1.00 0.00 C ATOM 316 CG PHE A 19 -12.374 -0.935 -4.425 1.00 0.00 C ATOM 317 CD1 PHE A 19 -12.200 -2.270 -4.042 1.00 0.00 C ATOM 318 CD2 PHE A 19 -11.348 -0.291 -5.132 1.00 0.00 C ATOM 319 CE1 PHE A 19 -11.033 -2.954 -4.372 1.00 0.00 C ATOM 320 CE2 PHE A 19 -10.186 -0.981 -5.472 1.00 0.00 C ATOM 321 CZ PHE A 19 -10.033 -2.312 -5.095 1.00 0.00 C ATOM 0 H PHE A 19 -11.827 0.919 -2.711 1.00 0.00 H new ATOM 0 HA PHE A 19 -14.805 1.132 -2.829 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -14.509 -0.897 -4.213 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -13.832 0.564 -4.905 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -12.977 -2.773 -3.486 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -11.459 0.745 -5.414 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -10.904 -3.982 -4.067 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -9.405 -0.483 -6.028 1.00 0.00 H new ATOM 0 HZ PHE A 19 -9.135 -2.848 -5.365 1.00 0.00 H new ATOM 331 N LYS A 20 -14.332 0.219 -0.298 1.00 0.00 N ATOM 332 CA LYS A 20 -14.570 -0.547 0.949 1.00 0.00 C ATOM 333 C LYS A 20 -16.048 -1.014 1.071 1.00 0.00 C ATOM 334 O LYS A 20 -16.984 -0.213 1.121 1.00 0.00 O ATOM 335 CB LYS A 20 -14.092 0.293 2.157 1.00 0.00 C ATOM 336 CG LYS A 20 -13.878 -0.463 3.489 1.00 0.00 C ATOM 337 CD LYS A 20 -12.601 -1.330 3.528 1.00 0.00 C ATOM 338 CE LYS A 20 -12.388 -2.025 4.885 1.00 0.00 C ATOM 339 NZ LYS A 20 -11.149 -2.823 4.890 1.00 0.00 N ATOM 0 H LYS A 20 -14.333 1.230 -0.163 1.00 0.00 H new ATOM 0 HA LYS A 20 -13.987 -1.468 0.927 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -13.153 0.776 1.885 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -14.820 1.086 2.329 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -13.836 0.262 4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -14.742 -1.101 3.674 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -12.657 -2.085 2.744 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -11.736 -0.704 3.307 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -12.344 -1.277 5.676 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -13.239 -2.670 5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.033 -3.279 5.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -11.203 -3.552 4.150 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -10.335 -2.202 4.706 1.00 0.00 H new TER 352 LYS A 20