USER MOD reduce.3.24.130724 H: found=0, std=0, add=182, rem=0, adj=2 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 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=0.068) 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 K(o=0,f=0.59) USER MOD Single : A 14 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.11) USER MOD Single : A 15 ASN : amide:sc= 0 X(o=0,f=-0.27) USER MOD Single : A 16 GLN : amide:sc= 0 X(o=0,f=0.25) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.019) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.370 -3.005 1.264 1.00 0.00 N ATOM 2 CA LYS A 1 15.050 -2.390 1.014 1.00 0.00 C ATOM 3 C LYS A 1 14.138 -3.590 0.645 1.00 0.00 C ATOM 4 O LYS A 1 14.126 -4.626 1.325 1.00 0.00 O ATOM 5 CB LYS A 1 15.161 -1.146 0.063 1.00 0.00 C ATOM 6 CG LYS A 1 15.786 -1.319 -1.348 1.00 0.00 C ATOM 7 CD LYS A 1 17.321 -1.170 -1.413 1.00 0.00 C ATOM 8 CE LYS A 1 17.864 -1.271 -2.850 1.00 0.00 C ATOM 9 NZ LYS A 1 19.330 -1.122 -2.885 1.00 0.00 N ATOM 0 H1 LYS A 1 17.054 -2.265 1.521 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.292 -3.690 2.042 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.694 -3.493 0.404 1.00 0.00 H new ATOM 0 HA LYS A 1 14.578 -1.892 1.860 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.156 -0.746 -0.071 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.740 -0.385 0.586 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.517 -2.305 -1.728 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.338 -0.586 -2.018 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.608 -0.209 -0.987 1.00 0.00 H new ATOM 0 HD3 LYS A 1 17.784 -1.942 -0.798 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.585 -2.233 -3.279 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.404 -0.501 -3.469 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.663 -1.195 -3.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 19.594 -0.193 -2.498 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 19.769 -1.872 -2.314 1.00 0.00 H new ATOM 22 N MET A 2 13.324 -3.425 -0.397 1.00 0.00 N ATOM 23 CA MET A 2 12.421 -4.469 -0.934 1.00 0.00 C ATOM 24 C MET A 2 11.318 -4.992 0.035 1.00 0.00 C ATOM 25 O MET A 2 11.177 -6.193 0.286 1.00 0.00 O ATOM 26 CB MET A 2 13.307 -5.552 -1.627 1.00 0.00 C ATOM 27 CG MET A 2 12.813 -5.758 -3.057 1.00 0.00 C ATOM 28 SD MET A 2 13.591 -7.195 -3.839 1.00 0.00 S ATOM 29 CE MET A 2 12.561 -8.547 -3.230 1.00 0.00 C ATOM 0 H MET A 2 13.265 -2.545 -0.910 1.00 0.00 H new ATOM 0 HA MET A 2 11.770 -4.019 -1.684 1.00 0.00 H new ATOM 0 HB2 MET A 2 14.351 -5.238 -1.631 1.00 0.00 H new ATOM 0 HB3 MET A 2 13.258 -6.489 -1.073 1.00 0.00 H new ATOM 0 HG2 MET A 2 11.731 -5.889 -3.052 1.00 0.00 H new ATOM 0 HG3 MET A 2 13.024 -4.865 -3.646 1.00 0.00 H new ATOM 0 HE1 MET A 2 12.926 -9.492 -3.632 1.00 0.00 H new ATOM 0 HE2 MET A 2 12.604 -8.575 -2.141 1.00 0.00 H new ATOM 0 HE3 MET A 2 11.530 -8.391 -3.548 1.00 0.00 H new ATOM 39 N ASN A 3 10.535 -4.034 0.560 1.00 0.00 N ATOM 40 CA ASN A 3 9.394 -4.291 1.469 1.00 0.00 C ATOM 41 C ASN A 3 8.478 -3.052 1.421 1.00 0.00 C ATOM 42 O ASN A 3 7.394 -3.163 0.838 1.00 0.00 O ATOM 43 CB ASN A 3 9.755 -4.833 2.888 1.00 0.00 C ATOM 44 CG ASN A 3 10.745 -4.017 3.752 1.00 0.00 C ATOM 45 OD1 ASN A 3 11.919 -3.868 3.416 1.00 0.00 O ATOM 46 ND2 ASN A 3 10.301 -3.493 4.884 1.00 0.00 N ATOM 0 H ASN A 3 10.675 -3.043 0.365 1.00 0.00 H new ATOM 0 HA ASN A 3 8.836 -5.154 1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 3 8.827 -4.935 3.451 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.166 -5.835 2.767 1.00 0.00 H new ATOM 0 HD21 ASN A 3 10.933 -2.962 5.483 1.00 0.00 H new ATOM 0 HD22 ASN A 3 9.326 -3.620 5.157 1.00 0.00 H new ATOM 53 N MET A 4 8.886 -1.880 1.962 1.00 0.00 N ATOM 54 CA MET A 4 8.057 -0.641 1.887 1.00 0.00 C ATOM 55 C MET A 4 8.012 0.060 0.479 1.00 0.00 C ATOM 56 O MET A 4 7.589 1.206 0.353 1.00 0.00 O ATOM 57 CB MET A 4 8.470 0.367 3.001 1.00 0.00 C ATOM 58 CG MET A 4 8.675 -0.199 4.418 1.00 0.00 C ATOM 59 SD MET A 4 8.735 1.150 5.622 1.00 0.00 S ATOM 60 CE MET A 4 9.014 0.223 7.144 1.00 0.00 C ATOM 0 H MET A 4 9.773 -1.761 2.451 1.00 0.00 H new ATOM 0 HA MET A 4 7.035 -0.980 2.054 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.397 0.851 2.693 1.00 0.00 H new ATOM 0 HB3 MET A 4 7.707 1.144 3.054 1.00 0.00 H new ATOM 0 HG2 MET A 4 7.863 -0.883 4.666 1.00 0.00 H new ATOM 0 HG3 MET A 4 9.600 -0.774 4.458 1.00 0.00 H new ATOM 0 HE1 MET A 4 9.075 0.914 7.985 1.00 0.00 H new ATOM 0 HE2 MET A 4 8.189 -0.471 7.304 1.00 0.00 H new ATOM 0 HE3 MET A 4 9.947 -0.335 7.064 1.00 0.00 H new ATOM 70 N LEU A 5 8.379 -0.659 -0.592 1.00 0.00 N ATOM 71 CA LEU A 5 8.369 -0.208 -1.995 1.00 0.00 C ATOM 72 C LEU A 5 6.943 -0.481 -2.524 1.00 0.00 C ATOM 73 O LEU A 5 6.152 0.458 -2.650 1.00 0.00 O ATOM 74 CB LEU A 5 9.548 -0.878 -2.745 1.00 0.00 C ATOM 75 CG LEU A 5 10.970 -0.583 -2.194 1.00 0.00 C ATOM 76 CD1 LEU A 5 11.971 -1.354 -3.045 1.00 0.00 C ATOM 77 CD2 LEU A 5 11.351 0.911 -2.135 1.00 0.00 C ATOM 0 H LEU A 5 8.708 -1.620 -0.500 1.00 0.00 H new ATOM 0 HA LEU A 5 8.550 0.857 -2.141 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.393 -1.957 -2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 5 9.513 -0.563 -3.788 1.00 0.00 H new ATOM 0 HG LEU A 5 10.984 -0.907 -1.153 1.00 0.00 H new ATOM 0 HD11 LEU A 5 12.981 -1.165 -2.680 1.00 0.00 H new ATOM 0 HD12 LEU A 5 11.756 -2.421 -2.983 1.00 0.00 H new ATOM 0 HD13 LEU A 5 11.894 -1.028 -4.082 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.361 1.014 -1.737 1.00 0.00 H new ATOM 0 HD22 LEU A 5 11.311 1.337 -3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 5 10.651 1.440 -1.488 1.00 0.00 H new ATOM 89 N LYS A 6 6.621 -1.763 -2.792 1.00 0.00 N ATOM 90 CA LYS A 6 5.274 -2.187 -3.241 1.00 0.00 C ATOM 91 C LYS A 6 4.234 -2.065 -2.081 1.00 0.00 C ATOM 92 O LYS A 6 3.077 -1.755 -2.370 1.00 0.00 O ATOM 93 CB LYS A 6 5.285 -3.609 -3.861 1.00 0.00 C ATOM 94 CG LYS A 6 6.041 -3.728 -5.204 1.00 0.00 C ATOM 95 CD LYS A 6 5.995 -5.150 -5.795 1.00 0.00 C ATOM 96 CE LYS A 6 6.750 -5.261 -7.132 1.00 0.00 C ATOM 97 NZ LYS A 6 6.690 -6.630 -7.674 1.00 0.00 N ATOM 0 H LYS A 6 7.284 -2.533 -2.704 1.00 0.00 H new ATOM 0 HA LYS A 6 4.966 -1.507 -4.035 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.734 -4.298 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.255 -3.932 -4.011 1.00 0.00 H new ATOM 0 HG2 LYS A 6 5.611 -3.028 -5.920 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.080 -3.435 -5.057 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.426 -5.851 -5.080 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.956 -5.444 -5.943 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.321 -4.564 -7.852 1.00 0.00 H new ATOM 0 HE3 LYS A 6 7.791 -4.971 -6.989 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.208 -6.670 -8.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.122 -7.291 -6.997 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 5.698 -6.897 -7.834 1.00 0.00 H new ATOM 110 N GLU A 7 4.618 -2.303 -0.798 1.00 0.00 N ATOM 111 CA GLU A 7 3.706 -2.147 0.369 1.00 0.00 C ATOM 112 C GLU A 7 3.325 -0.657 0.575 1.00 0.00 C ATOM 113 O GLU A 7 2.164 -0.430 0.919 1.00 0.00 O ATOM 114 CB GLU A 7 4.234 -2.803 1.669 1.00 0.00 C ATOM 115 CG GLU A 7 4.344 -4.342 1.617 1.00 0.00 C ATOM 116 CD GLU A 7 4.849 -4.941 2.932 1.00 0.00 C ATOM 117 OE1 GLU A 7 4.112 -5.208 3.881 1.00 0.00 O ATOM 118 OE2 GLU A 7 6.205 -5.144 2.926 1.00 0.00 O ATOM 0 H GLU A 7 5.559 -2.605 -0.545 1.00 0.00 H new ATOM 0 HA GLU A 7 2.799 -2.701 0.127 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.217 -2.390 1.895 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.575 -2.527 2.492 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.367 -4.765 1.381 1.00 0.00 H new ATOM 0 HG3 GLU A 7 5.018 -4.627 0.810 1.00 0.00 H new ATOM 126 N ASN A 8 4.234 0.346 0.408 1.00 0.00 N ATOM 127 CA ASN A 8 3.827 1.785 0.537 1.00 0.00 C ATOM 128 C ASN A 8 2.781 2.165 -0.564 1.00 0.00 C ATOM 129 O ASN A 8 1.759 2.782 -0.261 1.00 0.00 O ATOM 130 CB ASN A 8 5.036 2.746 0.444 1.00 0.00 C ATOM 131 CG ASN A 8 4.746 4.228 0.768 1.00 0.00 C ATOM 132 OD1 ASN A 8 4.388 4.581 1.892 1.00 0.00 O ATOM 133 ND2 ASN A 8 4.895 5.119 -0.201 1.00 0.00 N ATOM 0 H ASN A 8 5.220 0.199 0.191 1.00 0.00 H new ATOM 0 HA ASN A 8 3.380 1.895 1.525 1.00 0.00 H new ATOM 0 HB2 ASN A 8 5.811 2.391 1.123 1.00 0.00 H new ATOM 0 HB3 ASN A 8 5.445 2.688 -0.565 1.00 0.00 H new ATOM 0 HD21 ASN A 8 4.713 6.106 -0.019 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.192 4.818 -1.129 1.00 0.00 H new ATOM 140 N VAL A 9 3.058 1.775 -1.825 1.00 0.00 N ATOM 141 CA VAL A 9 2.178 1.984 -2.997 1.00 0.00 C ATOM 142 C VAL A 9 0.781 1.238 -2.899 1.00 0.00 C ATOM 143 O VAL A 9 -0.137 1.561 -3.654 1.00 0.00 O ATOM 144 CB VAL A 9 3.125 1.730 -4.232 1.00 0.00 C ATOM 145 CG1 VAL A 9 2.807 0.492 -5.098 1.00 0.00 C ATOM 146 CG2 VAL A 9 3.201 2.981 -5.119 1.00 0.00 C ATOM 0 H VAL A 9 3.924 1.292 -2.065 1.00 0.00 H new ATOM 0 HA VAL A 9 1.768 2.990 -3.088 1.00 0.00 H new ATOM 0 HB VAL A 9 4.091 1.508 -3.778 1.00 0.00 H new ATOM 0 HG11 VAL A 9 3.526 0.425 -5.914 1.00 0.00 H new ATOM 0 HG12 VAL A 9 2.869 -0.407 -4.485 1.00 0.00 H new ATOM 0 HG13 VAL A 9 1.801 0.583 -5.507 1.00 0.00 H new ATOM 0 HG21 VAL A 9 3.859 2.787 -5.966 1.00 0.00 H new ATOM 0 HG22 VAL A 9 2.204 3.230 -5.483 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.594 3.816 -4.538 1.00 0.00 H new ATOM 156 N ASP A 10 0.659 0.233 -1.999 1.00 0.00 N ATOM 157 CA ASP A 10 -0.548 -0.542 -1.695 1.00 0.00 C ATOM 158 C ASP A 10 -1.283 0.188 -0.515 1.00 0.00 C ATOM 159 O ASP A 10 -2.503 0.224 -0.542 1.00 0.00 O ATOM 160 CB ASP A 10 -0.174 -1.994 -1.334 1.00 0.00 C ATOM 161 CG ASP A 10 -1.330 -2.996 -1.470 1.00 0.00 C ATOM 162 OD1 ASP A 10 -2.032 -3.354 -0.525 1.00 0.00 O ATOM 163 OD2 ASP A 10 -1.487 -3.433 -2.760 1.00 0.00 O ATOM 0 H ASP A 10 1.454 -0.070 -1.437 1.00 0.00 H new ATOM 0 HA ASP A 10 -1.211 -0.600 -2.558 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.647 -2.315 -1.974 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.194 -2.018 -0.308 1.00 0.00 H new ATOM 169 N TYR A 11 -0.549 0.731 0.494 1.00 0.00 N ATOM 170 CA TYR A 11 -1.070 1.494 1.656 1.00 0.00 C ATOM 171 C TYR A 11 -1.815 2.820 1.304 1.00 0.00 C ATOM 172 O TYR A 11 -2.852 3.104 1.909 1.00 0.00 O ATOM 173 CB TYR A 11 0.095 1.747 2.644 1.00 0.00 C ATOM 174 CG TYR A 11 -0.377 2.060 4.074 1.00 0.00 C ATOM 175 CD1 TYR A 11 -0.737 1.019 4.935 1.00 0.00 C ATOM 176 CD2 TYR A 11 -0.525 3.385 4.495 1.00 0.00 C ATOM 177 CE1 TYR A 11 -1.194 1.300 6.221 1.00 0.00 C ATOM 178 CE2 TYR A 11 -0.983 3.665 5.781 1.00 0.00 C ATOM 179 CZ TYR A 11 -1.311 2.622 6.647 1.00 0.00 C ATOM 180 OH TYR A 11 -1.771 2.898 7.910 1.00 0.00 O ATOM 0 H TYR A 11 0.467 0.643 0.518 1.00 0.00 H new ATOM 0 HA TYR A 11 -1.844 0.878 2.113 1.00 0.00 H new ATOM 0 HB2 TYR A 11 0.741 0.869 2.666 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.699 2.578 2.278 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -0.661 -0.006 4.602 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -0.284 4.194 3.821 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -1.458 0.493 6.888 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -1.084 4.690 6.107 1.00 0.00 H new ATOM 0 HH TYR A 11 -1.790 3.868 8.046 1.00 0.00 H new ATOM 190 N ILE A 12 -1.260 3.640 0.380 1.00 0.00 N ATOM 191 CA ILE A 12 -1.880 4.911 -0.103 1.00 0.00 C ATOM 192 C ILE A 12 -3.204 4.534 -0.839 1.00 0.00 C ATOM 193 O ILE A 12 -4.255 5.096 -0.519 1.00 0.00 O ATOM 194 CB ILE A 12 -0.853 5.839 -0.838 1.00 0.00 C ATOM 195 CG1 ILE A 12 0.079 6.652 0.117 1.00 0.00 C ATOM 196 CG2 ILE A 12 -1.498 6.851 -1.820 1.00 0.00 C ATOM 197 CD1 ILE A 12 1.108 5.860 0.938 1.00 0.00 C ATOM 0 H ILE A 12 -0.361 3.442 -0.059 1.00 0.00 H new ATOM 0 HA ILE A 12 -2.173 5.572 0.713 1.00 0.00 H new ATOM 0 HB ILE A 12 -0.260 5.114 -1.396 1.00 0.00 H new ATOM 0 HG12 ILE A 12 0.618 7.386 -0.482 1.00 0.00 H new ATOM 0 HG13 ILE A 12 -0.551 7.208 0.811 1.00 0.00 H new ATOM 0 HG21 ILE A 12 -0.718 7.454 -2.286 1.00 0.00 H new ATOM 0 HG22 ILE A 12 -2.048 6.310 -2.591 1.00 0.00 H new ATOM 0 HG23 ILE A 12 -2.182 7.501 -1.275 1.00 0.00 H new ATOM 0 HD11 ILE A 12 1.687 6.547 1.556 1.00 0.00 H new ATOM 0 HD12 ILE A 12 0.591 5.145 1.577 1.00 0.00 H new ATOM 0 HD13 ILE A 12 1.778 5.326 0.264 1.00 0.00 H new ATOM 209 N GLN A 13 -3.133 3.581 -1.796 1.00 0.00 N ATOM 210 CA GLN A 13 -4.308 3.066 -2.522 1.00 0.00 C ATOM 211 C GLN A 13 -5.319 2.377 -1.538 1.00 0.00 C ATOM 212 O GLN A 13 -6.523 2.478 -1.778 1.00 0.00 O ATOM 213 CB GLN A 13 -3.908 2.148 -3.687 1.00 0.00 C ATOM 214 CG GLN A 13 -3.049 2.781 -4.808 1.00 0.00 C ATOM 215 CD GLN A 13 -2.767 1.810 -5.968 1.00 0.00 C ATOM 216 OE1 GLN A 13 -1.909 0.933 -5.878 1.00 0.00 O ATOM 217 NE2 GLN A 13 -3.478 1.942 -7.078 1.00 0.00 N ATOM 0 H GLN A 13 -2.255 3.149 -2.084 1.00 0.00 H new ATOM 0 HA GLN A 13 -4.821 3.918 -2.969 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -3.361 1.298 -3.278 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -4.819 1.754 -4.138 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.559 3.663 -5.195 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -2.103 3.120 -4.386 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.188 2.671 -7.145 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -3.316 1.314 -7.865 1.00 0.00 H new ATOM 226 N LYS A 14 -4.856 1.713 -0.442 1.00 0.00 N ATOM 227 CA LYS A 14 -5.754 1.084 0.566 1.00 0.00 C ATOM 228 C LYS A 14 -6.563 2.120 1.421 1.00 0.00 C ATOM 229 O LYS A 14 -7.707 1.834 1.781 1.00 0.00 O ATOM 230 CB LYS A 14 -4.963 0.068 1.431 1.00 0.00 C ATOM 231 CG LYS A 14 -5.826 -0.915 2.253 1.00 0.00 C ATOM 232 CD LYS A 14 -5.018 -1.921 3.101 1.00 0.00 C ATOM 233 CE LYS A 14 -4.265 -2.996 2.289 1.00 0.00 C ATOM 234 NZ LYS A 14 -3.481 -3.884 3.165 1.00 0.00 N ATOM 0 H LYS A 14 -3.864 1.600 -0.235 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.520 0.535 0.019 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.309 -0.509 0.777 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.321 0.622 2.116 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -6.477 -0.342 2.914 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -6.472 -1.469 1.572 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -4.296 -1.369 3.703 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.697 -2.419 3.793 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.979 -3.587 1.716 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.602 -2.513 1.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.169 -4.717 2.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -2.650 -3.372 3.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.070 -4.191 3.965 1.00 0.00 H new ATOM 247 N ASN A 15 -5.984 3.296 1.744 1.00 0.00 N ATOM 248 CA ASN A 15 -6.660 4.380 2.503 1.00 0.00 C ATOM 249 C ASN A 15 -7.907 5.005 1.800 1.00 0.00 C ATOM 250 O ASN A 15 -8.982 5.134 2.389 1.00 0.00 O ATOM 251 CB ASN A 15 -5.628 5.501 2.809 1.00 0.00 C ATOM 252 CG ASN A 15 -5.967 6.447 3.984 1.00 0.00 C ATOM 253 OD1 ASN A 15 -6.672 6.101 4.933 1.00 0.00 O ATOM 254 ND2 ASN A 15 -5.445 7.662 3.948 1.00 0.00 N ATOM 0 H ASN A 15 -5.025 3.526 1.485 1.00 0.00 H new ATOM 0 HA ASN A 15 -7.041 3.914 3.412 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -4.666 5.032 3.015 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -5.503 6.104 1.910 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.626 8.317 4.708 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.862 7.943 3.160 1.00 0.00 H new ATOM 261 N GLN A 16 -7.691 5.388 0.536 1.00 0.00 N ATOM 262 CA GLN A 16 -8.674 6.016 -0.354 1.00 0.00 C ATOM 263 C GLN A 16 -9.711 5.069 -1.037 1.00 0.00 C ATOM 264 O GLN A 16 -10.899 5.402 -1.076 1.00 0.00 O ATOM 265 CB GLN A 16 -7.795 6.914 -1.278 1.00 0.00 C ATOM 266 CG GLN A 16 -7.047 6.225 -2.451 1.00 0.00 C ATOM 267 CD GLN A 16 -6.010 7.126 -3.139 1.00 0.00 C ATOM 268 OE1 GLN A 16 -4.858 7.212 -2.716 1.00 0.00 O ATOM 269 NE2 GLN A 16 -6.389 7.809 -4.209 1.00 0.00 N ATOM 0 H GLN A 16 -6.785 5.263 0.085 1.00 0.00 H new ATOM 0 HA GLN A 16 -9.409 6.608 0.192 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.434 7.691 -1.698 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.054 7.413 -0.654 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -6.547 5.332 -2.076 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.776 5.895 -3.191 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -7.347 7.730 -4.551 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -5.723 8.413 -4.690 1.00 0.00 H new ATOM 278 N ASN A 17 -9.266 3.910 -1.557 1.00 0.00 N ATOM 279 CA ASN A 17 -10.125 2.903 -2.231 1.00 0.00 C ATOM 280 C ASN A 17 -10.812 1.876 -1.274 1.00 0.00 C ATOM 281 O ASN A 17 -11.939 1.465 -1.562 1.00 0.00 O ATOM 282 CB ASN A 17 -9.312 2.200 -3.356 1.00 0.00 C ATOM 283 CG ASN A 17 -10.145 1.374 -4.360 1.00 0.00 C ATOM 284 OD1 ASN A 17 -10.388 0.183 -4.164 1.00 0.00 O ATOM 285 ND2 ASN A 17 -10.602 1.985 -5.443 1.00 0.00 N ATOM 0 H ASN A 17 -8.284 3.637 -1.523 1.00 0.00 H new ATOM 0 HA ASN A 17 -10.962 3.449 -2.665 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -8.757 2.959 -3.908 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -8.577 1.542 -2.892 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -11.160 1.468 -6.123 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -10.396 2.972 -5.597 1.00 0.00 H new ATOM 292 N LEU A 18 -10.135 1.431 -0.187 1.00 0.00 N ATOM 293 CA LEU A 18 -10.688 0.489 0.830 1.00 0.00 C ATOM 294 C LEU A 18 -11.127 -0.908 0.284 1.00 0.00 C ATOM 295 O LEU A 18 -12.241 -1.377 0.535 1.00 0.00 O ATOM 296 CB LEU A 18 -11.723 1.259 1.702 1.00 0.00 C ATOM 297 CG LEU A 18 -11.126 2.532 2.392 1.00 0.00 C ATOM 298 CD1 LEU A 18 -12.139 3.672 2.436 1.00 0.00 C ATOM 299 CD2 LEU A 18 -10.494 2.217 3.752 1.00 0.00 C ATOM 0 H LEU A 18 -9.177 1.717 0.015 1.00 0.00 H new ATOM 0 HA LEU A 18 -9.883 0.164 1.489 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -12.566 1.554 1.077 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -12.113 0.588 2.468 1.00 0.00 H new ATOM 0 HG LEU A 18 -10.302 2.885 1.772 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -11.690 4.539 2.921 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -12.433 3.937 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -13.018 3.356 2.998 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -10.095 3.133 4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -11.250 1.798 4.416 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -9.687 1.496 3.620 1.00 0.00 H new ATOM 311 N PHE A 19 -10.201 -1.574 -0.434 1.00 0.00 N ATOM 312 CA PHE A 19 -10.384 -2.926 -1.007 1.00 0.00 C ATOM 313 C PHE A 19 -10.342 -4.106 0.013 1.00 0.00 C ATOM 314 O PHE A 19 -11.183 -5.006 -0.079 1.00 0.00 O ATOM 315 CB PHE A 19 -9.407 -3.100 -2.213 1.00 0.00 C ATOM 316 CG PHE A 19 -7.915 -2.694 -2.058 1.00 0.00 C ATOM 317 CD1 PHE A 19 -7.001 -3.540 -1.422 1.00 0.00 C ATOM 318 CD2 PHE A 19 -7.470 -1.465 -2.564 1.00 0.00 C ATOM 319 CE1 PHE A 19 -5.660 -3.177 -1.314 1.00 0.00 C ATOM 320 CE2 PHE A 19 -6.126 -1.112 -2.470 1.00 0.00 C ATOM 321 CZ PHE A 19 -5.222 -1.966 -1.845 1.00 0.00 C ATOM 0 H PHE A 19 -9.283 -1.179 -0.637 1.00 0.00 H new ATOM 0 HA PHE A 19 -11.412 -2.987 -1.363 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -9.431 -4.151 -2.503 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -9.815 -2.530 -3.048 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -7.337 -4.481 -1.012 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -8.172 -0.789 -3.029 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -4.961 -3.834 -0.819 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -5.785 -0.174 -2.883 1.00 0.00 H new ATOM 0 HZ PHE A 19 -4.181 -1.690 -1.772 1.00 0.00 H new ATOM 331 N LYS A 20 -9.397 -4.097 0.973 1.00 0.00 N ATOM 332 CA LYS A 20 -9.252 -5.156 1.997 1.00 0.00 C ATOM 333 C LYS A 20 -10.275 -4.953 3.152 1.00 0.00 C ATOM 334 O LYS A 20 -10.238 -3.968 3.891 1.00 0.00 O ATOM 335 CB LYS A 20 -7.785 -5.213 2.471 1.00 0.00 C ATOM 336 CG LYS A 20 -7.428 -6.428 3.358 1.00 0.00 C ATOM 337 CD LYS A 20 -5.955 -6.426 3.817 1.00 0.00 C ATOM 338 CE LYS A 20 -5.556 -7.602 4.731 1.00 0.00 C ATOM 339 NZ LYS A 20 -5.503 -8.898 4.027 1.00 0.00 N ATOM 0 H LYS A 20 -8.707 -3.351 1.062 1.00 0.00 H new ATOM 0 HA LYS A 20 -9.487 -6.129 1.567 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.137 -5.220 1.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -7.563 -4.301 3.025 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -8.076 -6.434 4.234 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.630 -7.346 2.806 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.315 -6.438 2.935 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -5.755 -5.493 4.343 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -4.581 -7.396 5.171 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -6.268 -7.672 5.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -5.229 -9.646 4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.439 -9.115 3.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -4.803 -8.848 3.259 1.00 0.00 H new TER 352 LYS A 20