USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 242 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 HIS : no HD1:sc= -0.392 X(o=-0.39,f=0.0062) USER MOD Single : A 1 HIS N :NH3+ -144:sc=-0.00859 (180deg=-0.411) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= 0 K(o=0,f=0.59) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.109 X(o=-0.11,f=-0.11) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 139:sc= 1.01 (180deg=-0.601) USER MOD Single : A 21 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0234) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -9.57! C(o=-9.6!,f=-15!) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc=-0.00479 X(o=-0.0048,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -19.828 -3.085 -4.969 1.00 0.00 N ATOM 2 CA HIS A 1 -20.027 -2.292 -3.761 1.00 0.00 C ATOM 3 C HIS A 1 -18.693 -1.791 -3.215 1.00 0.00 C ATOM 4 O HIS A 1 -18.057 -2.455 -2.397 1.00 0.00 O ATOM 5 CB HIS A 1 -20.749 -3.118 -2.696 1.00 0.00 C ATOM 6 CG HIS A 1 -22.217 -3.273 -2.952 1.00 0.00 C ATOM 7 ND1 HIS A 1 -23.130 -3.540 -1.954 1.00 0.00 N ATOM 8 CD2 HIS A 1 -22.928 -3.194 -4.101 1.00 0.00 C ATOM 9 CE1 HIS A 1 -24.340 -3.621 -2.479 1.00 0.00 C ATOM 10 NE2 HIS A 1 -24.245 -3.415 -3.780 1.00 0.00 N ATOM 0 H1 HIS A 1 -20.611 -2.912 -5.631 1.00 0.00 H new ATOM 0 H2 HIS A 1 -18.929 -2.815 -5.418 1.00 0.00 H new ATOM 0 H3 HIS A 1 -19.801 -4.095 -4.721 1.00 0.00 H new ATOM 0 HA HIS A 1 -20.642 -1.430 -4.019 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -20.292 -4.106 -2.642 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -20.606 -2.647 -1.724 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -22.533 -2.994 -5.086 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -25.252 -3.822 -1.936 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -25.023 -3.419 -4.439 1.00 0.00 H new ATOM 19 N SER A 2 -18.275 -0.616 -3.674 1.00 0.00 N ATOM 20 CA SER A 2 -17.014 -0.028 -3.236 1.00 0.00 C ATOM 21 C SER A 2 -17.207 1.431 -2.832 1.00 0.00 C ATOM 22 O SER A 2 -17.506 2.283 -3.668 1.00 0.00 O ATOM 23 CB SER A 2 -15.967 -0.128 -4.346 1.00 0.00 C ATOM 24 OG SER A 2 -15.797 -1.470 -4.768 1.00 0.00 O ATOM 0 H SER A 2 -18.791 -0.052 -4.349 1.00 0.00 H new ATOM 0 HA SER A 2 -16.664 -0.585 -2.367 1.00 0.00 H new ATOM 0 HB2 SER A 2 -16.271 0.487 -5.193 1.00 0.00 H new ATOM 0 HB3 SER A 2 -15.016 0.268 -3.990 1.00 0.00 H new ATOM 0 HG SER A 2 -15.124 -1.506 -5.479 1.00 0.00 H new ATOM 30 N ASP A 3 -17.032 1.709 -1.545 1.00 0.00 N ATOM 31 CA ASP A 3 -17.185 3.065 -1.029 1.00 0.00 C ATOM 32 C ASP A 3 -15.836 3.643 -0.613 1.00 0.00 C ATOM 33 O ASP A 3 -14.803 2.987 -0.738 1.00 0.00 O ATOM 34 CB ASP A 3 -18.147 3.075 0.161 1.00 0.00 C ATOM 35 CG ASP A 3 -19.595 2.935 -0.264 1.00 0.00 C ATOM 36 OD1 ASP A 3 -19.915 1.954 -0.967 1.00 0.00 O ATOM 37 OD2 ASP A 3 -20.409 3.808 0.104 1.00 0.00 O ATOM 0 H ASP A 3 -16.784 1.015 -0.840 1.00 0.00 H new ATOM 0 HA ASP A 3 -17.597 3.686 -1.824 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -17.890 2.261 0.839 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -18.023 4.004 0.717 1.00 0.00 H new ATOM 42 N ALA A 4 -15.854 4.877 -0.119 1.00 0.00 N ATOM 43 CA ALA A 4 -14.633 5.544 0.316 1.00 0.00 C ATOM 44 C ALA A 4 -13.868 4.687 1.319 1.00 0.00 C ATOM 45 O ALA A 4 -12.647 4.555 1.233 1.00 0.00 O ATOM 46 CB ALA A 4 -14.960 6.902 0.919 1.00 0.00 C ATOM 0 H ALA A 4 -16.701 5.435 -0.010 1.00 0.00 H new ATOM 0 HA ALA A 4 -13.997 5.691 -0.557 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -14.039 7.389 1.240 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -15.457 7.521 0.172 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -15.618 6.770 1.778 1.00 0.00 H new ATOM 52 N VAL A 5 -14.593 4.108 2.270 1.00 0.00 N ATOM 53 CA VAL A 5 -13.981 3.264 3.290 1.00 0.00 C ATOM 54 C VAL A 5 -13.284 2.062 2.663 1.00 0.00 C ATOM 55 O VAL A 5 -12.178 1.696 3.059 1.00 0.00 O ATOM 56 CB VAL A 5 -15.026 2.765 4.306 1.00 0.00 C ATOM 57 CG1 VAL A 5 -16.156 2.035 3.596 1.00 0.00 C ATOM 58 CG2 VAL A 5 -14.372 1.869 5.346 1.00 0.00 C ATOM 0 H VAL A 5 -15.604 4.208 2.356 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.244 3.878 3.809 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.450 3.629 4.819 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.884 1.690 4.330 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.642 2.712 2.893 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.753 1.179 3.055 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -15.125 1.526 6.056 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.920 1.009 4.852 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.602 2.429 5.877 1.00 0.00 H new ATOM 68 N PHE A 6 -13.939 1.451 1.681 1.00 0.00 N ATOM 69 CA PHE A 6 -13.383 0.289 0.998 1.00 0.00 C ATOM 70 C PHE A 6 -12.066 0.640 0.312 1.00 0.00 C ATOM 71 O PHE A 6 -11.042 -0.006 0.538 1.00 0.00 O ATOM 72 CB PHE A 6 -14.379 -0.250 -0.030 1.00 0.00 C ATOM 73 CG PHE A 6 -15.468 -1.091 0.573 1.00 0.00 C ATOM 74 CD1 PHE A 6 -16.644 -0.509 1.017 1.00 0.00 C ATOM 75 CD2 PHE A 6 -15.315 -2.462 0.696 1.00 0.00 C ATOM 76 CE1 PHE A 6 -17.649 -1.280 1.573 1.00 0.00 C ATOM 77 CE2 PHE A 6 -16.316 -3.238 1.250 1.00 0.00 C ATOM 78 CZ PHE A 6 -17.483 -2.646 1.690 1.00 0.00 C ATOM 0 H PHE A 6 -14.856 1.742 1.341 1.00 0.00 H new ATOM 0 HA PHE A 6 -13.189 -0.482 1.744 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.830 0.588 -0.561 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.841 -0.843 -0.769 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -16.778 0.559 0.928 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -14.403 -2.930 0.355 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -18.562 -0.815 1.915 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -16.185 -4.306 1.339 1.00 0.00 H new ATOM 0 HZ PHE A 6 -18.265 -3.250 2.125 1.00 0.00 H new ATOM 88 N THR A 7 -12.100 1.669 -0.529 1.00 0.00 N ATOM 89 CA THR A 7 -10.911 2.106 -1.250 1.00 0.00 C ATOM 90 C THR A 7 -9.842 2.616 -0.291 1.00 0.00 C ATOM 91 O THR A 7 -8.651 2.379 -0.491 1.00 0.00 O ATOM 92 CB THR A 7 -11.246 3.216 -2.265 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.075 3.568 -3.010 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.794 4.447 -1.559 1.00 0.00 C ATOM 0 H THR A 7 -12.938 2.215 -0.728 1.00 0.00 H new ATOM 0 HA THR A 7 -10.529 1.237 -1.786 1.00 0.00 H new ATOM 0 HB THR A 7 -12.009 2.838 -2.946 1.00 0.00 H new ATOM 0 HG1 THR A 7 -10.297 4.273 -3.654 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.023 5.217 -2.296 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.702 4.182 -1.017 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.050 4.826 -0.858 1.00 0.00 H new ATOM 102 N ASP A 8 -10.276 3.316 0.752 1.00 0.00 N ATOM 103 CA ASP A 8 -9.355 3.859 1.744 1.00 0.00 C ATOM 104 C ASP A 8 -8.505 2.752 2.359 1.00 0.00 C ATOM 105 O ASP A 8 -7.331 2.955 2.667 1.00 0.00 O ATOM 106 CB ASP A 8 -10.128 4.594 2.840 1.00 0.00 C ATOM 107 CG ASP A 8 -9.408 4.568 4.174 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.240 5.008 4.226 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.012 4.109 5.165 1.00 0.00 O ATOM 0 H ASP A 8 -11.259 3.520 0.932 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.693 4.564 1.242 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -10.287 5.629 2.537 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.112 4.140 2.953 1.00 0.00 H new ATOM 114 N ASN A 9 -9.107 1.580 2.536 1.00 0.00 N ATOM 115 CA ASN A 9 -8.405 0.440 3.117 1.00 0.00 C ATOM 116 C ASN A 9 -7.384 -0.127 2.136 1.00 0.00 C ATOM 117 O ASN A 9 -6.258 -0.451 2.514 1.00 0.00 O ATOM 118 CB ASN A 9 -9.402 -0.648 3.518 1.00 0.00 C ATOM 119 CG ASN A 9 -9.993 -0.412 4.895 1.00 0.00 C ATOM 120 OD1 ASN A 9 -11.149 -0.011 5.026 1.00 0.00 O ATOM 121 ND2 ASN A 9 -9.198 -0.661 5.930 1.00 0.00 N ATOM 0 H ASN A 9 -10.078 1.395 2.286 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.876 0.785 4.006 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -10.206 -0.689 2.783 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -8.904 -1.617 3.501 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -9.540 -0.521 6.881 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -8.246 -0.992 5.774 1.00 0.00 H new ATOM 128 N TYR A 10 -7.784 -0.243 0.874 1.00 0.00 N ATOM 129 CA TYR A 10 -6.905 -0.772 -0.161 1.00 0.00 C ATOM 130 C TYR A 10 -5.662 0.098 -0.318 1.00 0.00 C ATOM 131 O TYR A 10 -4.547 -0.407 -0.451 1.00 0.00 O ATOM 132 CB TYR A 10 -7.649 -0.862 -1.495 1.00 0.00 C ATOM 133 CG TYR A 10 -8.898 -1.713 -1.435 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.943 -2.860 -0.651 1.00 0.00 C ATOM 135 CD2 TYR A 10 -10.031 -1.372 -2.163 1.00 0.00 C ATOM 136 CE1 TYR A 10 -10.081 -3.641 -0.594 1.00 0.00 C ATOM 137 CE2 TYR A 10 -11.173 -2.146 -2.111 1.00 0.00 C ATOM 138 CZ TYR A 10 -11.194 -3.280 -1.325 1.00 0.00 C ATOM 139 OH TYR A 10 -12.330 -4.055 -1.271 1.00 0.00 O ATOM 0 H TYR A 10 -8.712 0.023 0.544 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.591 -1.771 0.141 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.919 0.143 -1.819 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.977 -1.271 -2.250 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.074 -3.145 -0.077 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -10.018 -0.486 -2.780 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.099 -4.530 0.020 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -12.045 -1.865 -2.683 1.00 0.00 H new ATOM 0 HH TYR A 10 -13.022 -3.661 -1.842 1.00 0.00 H new ATOM 149 N THR A 11 -5.862 1.413 -0.300 1.00 0.00 N ATOM 150 CA THR A 11 -4.759 2.355 -0.440 1.00 0.00 C ATOM 151 C THR A 11 -3.795 2.252 0.736 1.00 0.00 C ATOM 152 O THR A 11 -2.578 2.307 0.559 1.00 0.00 O ATOM 153 CB THR A 11 -5.269 3.805 -0.545 1.00 0.00 C ATOM 154 OG1 THR A 11 -4.162 4.713 -0.581 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.174 4.147 0.628 1.00 0.00 C ATOM 0 H THR A 11 -6.778 1.849 -0.190 1.00 0.00 H new ATOM 0 HA THR A 11 -4.235 2.094 -1.360 1.00 0.00 H new ATOM 0 HB THR A 11 -5.844 3.898 -1.466 1.00 0.00 H new ATOM 0 HG1 THR A 11 -4.495 5.632 -0.649 1.00 0.00 H new ATOM 0 HG21 THR A 11 -6.521 5.176 0.532 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.031 3.474 0.635 1.00 0.00 H new ATOM 0 HG23 THR A 11 -5.619 4.037 1.560 1.00 0.00 H new ATOM 163 N ARG A 12 -4.346 2.102 1.936 1.00 0.00 N ATOM 164 CA ARG A 12 -3.534 1.991 3.141 1.00 0.00 C ATOM 165 C ARG A 12 -2.729 0.695 3.138 1.00 0.00 C ATOM 166 O ARG A 12 -1.550 0.682 3.494 1.00 0.00 O ATOM 167 CB ARG A 12 -4.420 2.050 4.386 1.00 0.00 C ATOM 168 CG ARG A 12 -3.662 2.395 5.658 1.00 0.00 C ATOM 169 CD ARG A 12 -4.608 2.612 6.829 1.00 0.00 C ATOM 170 NE ARG A 12 -5.031 4.006 6.940 1.00 0.00 N ATOM 171 CZ ARG A 12 -5.540 4.533 8.047 1.00 0.00 C ATOM 172 NH1 ARG A 12 -5.689 3.787 9.133 1.00 0.00 N ATOM 173 NH2 ARG A 12 -5.902 5.810 8.070 1.00 0.00 N ATOM 0 H ARG A 12 -5.352 2.055 2.099 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.839 2.830 3.158 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.204 2.790 4.229 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.913 1.087 4.517 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -2.965 1.592 5.896 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.069 3.295 5.497 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.485 1.976 6.709 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.117 2.308 7.753 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.930 4.607 6.122 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.412 2.805 9.119 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -6.080 4.195 9.982 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.789 6.387 7.237 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.293 6.214 8.921 1.00 0.00 H new ATOM 187 N LEU A 13 -3.373 -0.394 2.734 1.00 0.00 N ATOM 188 CA LEU A 13 -2.718 -1.697 2.684 1.00 0.00 C ATOM 189 C LEU A 13 -1.626 -1.717 1.619 1.00 0.00 C ATOM 190 O LEU A 13 -0.566 -2.311 1.814 1.00 0.00 O ATOM 191 CB LEU A 13 -3.744 -2.795 2.399 1.00 0.00 C ATOM 192 CG LEU A 13 -3.188 -4.213 2.260 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.129 -4.898 3.616 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.033 -5.024 1.288 1.00 0.00 C ATOM 0 H LEU A 13 -4.348 -0.401 2.436 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.257 -1.882 3.654 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.482 -2.792 3.201 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.272 -2.541 1.480 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.175 -4.148 1.864 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.731 -5.906 3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.482 -4.329 4.283 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.131 -4.951 4.041 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -3.623 -6.030 1.201 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.058 -5.080 1.656 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.025 -4.543 0.310 1.00 0.00 H new ATOM 206 N ARG A 14 -1.892 -1.062 0.493 1.00 0.00 N ATOM 207 CA ARG A 14 -0.932 -1.003 -0.602 1.00 0.00 C ATOM 208 C ARG A 14 0.375 -0.361 -0.146 1.00 0.00 C ATOM 209 O ARG A 14 1.458 -0.765 -0.569 1.00 0.00 O ATOM 210 CB ARG A 14 -1.515 -0.218 -1.778 1.00 0.00 C ATOM 211 CG ARG A 14 -0.930 -0.613 -3.124 1.00 0.00 C ATOM 212 CD ARG A 14 -1.309 -2.037 -3.500 1.00 0.00 C ATOM 213 NE ARG A 14 -2.755 -2.238 -3.496 1.00 0.00 N ATOM 214 CZ ARG A 14 -3.332 -3.423 -3.332 1.00 0.00 C ATOM 215 NH1 ARG A 14 -2.589 -4.508 -3.159 1.00 0.00 N ATOM 216 NH2 ARG A 14 -4.655 -3.525 -3.341 1.00 0.00 N ATOM 0 H ARG A 14 -2.765 -0.565 0.316 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.723 -2.023 -0.923 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.595 -0.366 -1.803 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.343 0.846 -1.615 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.285 0.074 -3.892 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.156 -0.521 -3.091 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -0.914 -2.268 -4.489 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.845 -2.732 -2.801 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.355 -1.424 -3.626 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -1.572 -4.434 -3.152 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.035 -5.417 -3.033 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -5.230 -2.693 -3.474 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.097 -4.435 -3.215 1.00 0.00 H new ATOM 230 N LYS A 15 0.265 0.641 0.719 1.00 0.00 N ATOM 231 CA LYS A 15 1.436 1.340 1.235 1.00 0.00 C ATOM 232 C LYS A 15 2.361 0.379 1.975 1.00 0.00 C ATOM 233 O LYS A 15 3.576 0.397 1.777 1.00 0.00 O ATOM 234 CB LYS A 15 1.009 2.474 2.168 1.00 0.00 C ATOM 235 CG LYS A 15 2.170 3.310 2.680 1.00 0.00 C ATOM 236 CD LYS A 15 2.558 4.393 1.687 1.00 0.00 C ATOM 237 CE LYS A 15 4.039 4.727 1.779 1.00 0.00 C ATOM 238 NZ LYS A 15 4.340 6.071 1.212 1.00 0.00 N ATOM 0 H LYS A 15 -0.624 0.988 1.078 1.00 0.00 H new ATOM 0 HA LYS A 15 1.979 1.760 0.389 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.309 3.123 1.641 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.473 2.052 3.018 1.00 0.00 H new ATOM 0 HG2 LYS A 15 1.898 3.768 3.631 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.028 2.665 2.870 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.320 4.063 0.676 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.969 5.290 1.877 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.355 4.694 2.822 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.616 3.971 1.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.359 6.262 1.293 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 4.062 6.095 0.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.809 6.796 1.736 1.00 0.00 H new ATOM 252 N GLN A 16 1.777 -0.460 2.825 1.00 0.00 N ATOM 253 CA GLN A 16 2.550 -1.428 3.594 1.00 0.00 C ATOM 254 C GLN A 16 3.304 -2.379 2.670 1.00 0.00 C ATOM 255 O GLN A 16 4.490 -2.641 2.867 1.00 0.00 O ATOM 256 CB GLN A 16 1.632 -2.223 4.524 1.00 0.00 C ATOM 257 CG GLN A 16 1.404 -1.555 5.870 1.00 0.00 C ATOM 258 CD GLN A 16 2.652 -1.535 6.730 1.00 0.00 C ATOM 259 OE1 GLN A 16 3.131 -2.579 7.175 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.188 -0.344 6.970 1.00 0.00 N ATOM 0 H GLN A 16 0.772 -0.489 2.998 1.00 0.00 H new ATOM 0 HA GLN A 16 3.277 -0.880 4.194 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.670 -2.370 4.033 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.061 -3.212 4.686 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.061 -0.533 5.711 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.609 -2.079 6.401 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.759 0.496 6.582 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.029 -0.269 7.543 1.00 0.00 H new ATOM 269 N MET A 17 2.607 -2.894 1.662 1.00 0.00 N ATOM 270 CA MET A 17 3.211 -3.815 0.707 1.00 0.00 C ATOM 271 C MET A 17 4.222 -3.095 -0.179 1.00 0.00 C ATOM 272 O MET A 17 5.255 -3.656 -0.541 1.00 0.00 O ATOM 273 CB MET A 17 2.131 -4.469 -0.157 1.00 0.00 C ATOM 274 CG MET A 17 1.142 -5.306 0.636 1.00 0.00 C ATOM 275 SD MET A 17 1.687 -7.012 0.846 1.00 0.00 S ATOM 276 CE MET A 17 0.188 -7.900 0.429 1.00 0.00 C ATOM 0 H MET A 17 1.623 -2.689 1.486 1.00 0.00 H new ATOM 0 HA MET A 17 3.734 -4.589 1.268 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.588 -3.692 -0.695 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.609 -5.100 -0.906 1.00 0.00 H new ATOM 0 HG2 MET A 17 0.993 -4.853 1.616 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.177 -5.297 0.130 1.00 0.00 H new ATOM 0 HE1 MET A 17 0.365 -8.972 0.512 1.00 0.00 H new ATOM 0 HE2 MET A 17 -0.609 -7.610 1.113 1.00 0.00 H new ATOM 0 HE3 MET A 17 -0.105 -7.659 -0.593 1.00 0.00 H new ATOM 286 N ALA A 18 3.916 -1.848 -0.525 1.00 0.00 N ATOM 287 CA ALA A 18 4.798 -1.051 -1.368 1.00 0.00 C ATOM 288 C ALA A 18 6.036 -0.604 -0.598 1.00 0.00 C ATOM 289 O ALA A 18 7.094 -0.371 -1.184 1.00 0.00 O ATOM 290 CB ALA A 18 4.053 0.156 -1.919 1.00 0.00 C ATOM 0 H ALA A 18 3.064 -1.369 -0.234 1.00 0.00 H new ATOM 0 HA ALA A 18 5.125 -1.674 -2.201 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.724 0.742 -2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.203 -0.181 -2.512 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.698 0.772 -1.093 1.00 0.00 H new ATOM 296 N VAL A 19 5.898 -0.486 0.719 1.00 0.00 N ATOM 297 CA VAL A 19 7.005 -0.067 1.570 1.00 0.00 C ATOM 298 C VAL A 19 8.161 -1.058 1.494 1.00 0.00 C ATOM 299 O VAL A 19 9.324 -0.667 1.389 1.00 0.00 O ATOM 300 CB VAL A 19 6.562 0.077 3.038 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.713 -0.247 3.978 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.030 1.479 3.298 1.00 0.00 C ATOM 0 H VAL A 19 5.030 -0.675 1.220 1.00 0.00 H new ATOM 0 HA VAL A 19 7.337 0.904 1.202 1.00 0.00 H new ATOM 0 HB VAL A 19 5.758 -0.634 3.228 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.381 -0.140 5.011 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.044 -1.271 3.808 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.540 0.438 3.790 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.721 1.564 4.340 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.812 2.209 3.091 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.175 1.670 2.650 1.00 0.00 H new ATOM 312 N LYS A 20 7.835 -2.345 1.549 1.00 0.00 N ATOM 313 CA LYS A 20 8.845 -3.395 1.486 1.00 0.00 C ATOM 314 C LYS A 20 9.680 -3.269 0.216 1.00 0.00 C ATOM 315 O LYS A 20 10.902 -3.422 0.246 1.00 0.00 O ATOM 316 CB LYS A 20 8.182 -4.773 1.538 1.00 0.00 C ATOM 317 CG LYS A 20 7.949 -5.282 2.950 1.00 0.00 C ATOM 318 CD LYS A 20 6.697 -6.139 3.034 1.00 0.00 C ATOM 319 CE LYS A 20 5.436 -5.296 2.932 1.00 0.00 C ATOM 320 NZ LYS A 20 4.958 -4.848 4.270 1.00 0.00 N ATOM 0 H LYS A 20 6.878 -2.686 1.637 1.00 0.00 H new ATOM 0 HA LYS A 20 9.504 -3.283 2.347 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.227 -4.728 1.015 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.806 -5.488 1.001 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.812 -5.864 3.275 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.859 -4.437 3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.707 -6.879 2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.693 -6.688 3.976 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.631 -4.425 2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 20 4.652 -5.873 2.441 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 4.640 -3.860 4.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.166 -5.449 4.575 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.734 -4.922 4.958 1.00 0.00 H new ATOM 334 N LYS A 21 9.015 -2.988 -0.899 1.00 0.00 N ATOM 335 CA LYS A 21 9.696 -2.838 -2.180 1.00 0.00 C ATOM 336 C LYS A 21 10.676 -1.670 -2.143 1.00 0.00 C ATOM 337 O LYS A 21 11.784 -1.759 -2.672 1.00 0.00 O ATOM 338 CB LYS A 21 8.676 -2.627 -3.302 1.00 0.00 C ATOM 339 CG LYS A 21 9.256 -2.813 -4.693 1.00 0.00 C ATOM 340 CD LYS A 21 9.900 -1.535 -5.204 1.00 0.00 C ATOM 341 CE LYS A 21 8.855 -0.521 -5.643 1.00 0.00 C ATOM 342 NZ LYS A 21 8.255 -0.878 -6.959 1.00 0.00 N ATOM 0 H LYS A 21 8.004 -2.859 -0.942 1.00 0.00 H new ATOM 0 HA LYS A 21 10.256 -3.753 -2.374 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.849 -3.324 -3.166 1.00 0.00 H new ATOM 0 HB3 LYS A 21 8.262 -1.622 -3.221 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.996 -3.613 -4.676 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.467 -3.123 -5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.522 -1.102 -4.421 1.00 0.00 H new ATOM 0 HD3 LYS A 21 10.557 -1.767 -6.042 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.069 -0.460 -4.890 1.00 0.00 H new ATOM 0 HE3 LYS A 21 9.312 0.467 -5.708 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.650 -0.098 -7.288 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 9.012 -1.044 -7.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 7.683 -1.741 -6.857 1.00 0.00 H new ATOM 356 N TYR A 22 10.260 -0.576 -1.513 1.00 0.00 N ATOM 357 CA TYR A 22 11.101 0.610 -1.407 1.00 0.00 C ATOM 358 C TYR A 22 12.389 0.300 -0.650 1.00 0.00 C ATOM 359 O TYR A 22 13.461 0.800 -0.993 1.00 0.00 O ATOM 360 CB TYR A 22 10.342 1.738 -0.706 1.00 0.00 C ATOM 361 CG TYR A 22 9.358 2.455 -1.602 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.510 1.745 -2.443 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.277 3.842 -1.609 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.610 2.396 -3.265 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.379 4.501 -2.426 1.00 0.00 C ATOM 366 CZ TYR A 22 7.548 3.774 -3.252 1.00 0.00 C ATOM 367 OH TYR A 22 6.653 4.427 -4.068 1.00 0.00 O ATOM 0 H TYR A 22 9.346 -0.487 -1.069 1.00 0.00 H new ATOM 0 HA TYR A 22 11.363 0.930 -2.416 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.808 1.327 0.151 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.060 2.461 -0.317 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.555 0.666 -2.454 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.927 4.415 -0.965 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.959 1.829 -3.914 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.328 5.580 -2.418 1.00 0.00 H new ATOM 0 HH TYR A 22 6.736 5.395 -3.937 1.00 0.00 H new ATOM 377 N LEU A 23 12.275 -0.528 0.382 1.00 0.00 N ATOM 378 CA LEU A 23 13.429 -0.907 1.190 1.00 0.00 C ATOM 379 C LEU A 23 14.363 -1.824 0.407 1.00 0.00 C ATOM 380 O LEU A 23 15.581 -1.776 0.577 1.00 0.00 O ATOM 381 CB LEU A 23 12.971 -1.602 2.474 1.00 0.00 C ATOM 382 CG LEU A 23 11.727 -1.020 3.146 1.00 0.00 C ATOM 383 CD1 LEU A 23 11.748 -1.298 4.641 1.00 0.00 C ATOM 384 CD2 LEU A 23 11.628 0.475 2.880 1.00 0.00 C ATOM 0 H LEU A 23 11.395 -0.950 0.679 1.00 0.00 H new ATOM 0 HA LEU A 23 13.974 0.000 1.450 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.780 -2.651 2.247 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.792 -1.576 3.190 1.00 0.00 H new ATOM 0 HG LEU A 23 10.848 -1.503 2.721 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.855 -0.876 5.102 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.770 -2.374 4.811 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.634 -0.843 5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.737 0.873 3.366 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.511 0.975 3.278 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.565 0.650 1.806 1.00 0.00 H new ATOM 396 N ASN A 24 13.785 -2.656 -0.452 1.00 0.00 N ATOM 397 CA ASN A 24 14.567 -3.583 -1.263 1.00 0.00 C ATOM 398 C ASN A 24 15.363 -2.836 -2.328 1.00 0.00 C ATOM 399 O ASN A 24 16.567 -3.043 -2.477 1.00 0.00 O ATOM 400 CB ASN A 24 13.649 -4.613 -1.925 1.00 0.00 C ATOM 401 CG ASN A 24 13.236 -4.204 -3.325 1.00 0.00 C ATOM 402 OD1 ASN A 24 12.062 -3.944 -3.587 1.00 0.00 O ATOM 403 ND2 ASN A 24 14.203 -4.146 -4.234 1.00 0.00 N ATOM 0 H ASN A 24 12.778 -2.708 -0.605 1.00 0.00 H new ATOM 0 HA ASN A 24 15.268 -4.099 -0.607 1.00 0.00 H new ATOM 0 HB2 ASN A 24 14.158 -5.576 -1.966 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.758 -4.749 -1.312 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.985 -3.877 -5.194 1.00 0.00 H new ATOM 0 HD22 ASN A 24 15.163 -4.370 -3.972 1.00 0.00 H new ATOM 410 N SER A 25 14.681 -1.965 -3.066 1.00 0.00 N ATOM 411 CA SER A 25 15.324 -1.189 -4.120 1.00 0.00 C ATOM 412 C SER A 25 16.271 -0.150 -3.529 1.00 0.00 C ATOM 413 O SER A 25 17.231 0.271 -4.176 1.00 0.00 O ATOM 414 CB SER A 25 14.270 -0.500 -4.989 1.00 0.00 C ATOM 415 OG SER A 25 14.877 0.341 -5.956 1.00 0.00 O ATOM 0 H SER A 25 13.684 -1.779 -2.953 1.00 0.00 H new ATOM 0 HA SER A 25 15.905 -1.873 -4.739 1.00 0.00 H new ATOM 0 HB2 SER A 25 13.658 -1.251 -5.488 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.602 0.088 -4.359 1.00 0.00 H new ATOM 0 HG SER A 25 14.183 0.769 -6.500 1.00 0.00 H new ATOM 421 N ILE A 26 15.994 0.260 -2.295 1.00 0.00 N ATOM 422 CA ILE A 26 16.821 1.249 -1.616 1.00 0.00 C ATOM 423 C ILE A 26 18.032 0.595 -0.958 1.00 0.00 C ATOM 424 O ILE A 26 19.176 0.933 -1.263 1.00 0.00 O ATOM 425 CB ILE A 26 16.020 2.013 -0.545 1.00 0.00 C ATOM 426 CG1 ILE A 26 15.072 3.016 -1.206 1.00 0.00 C ATOM 427 CG2 ILE A 26 16.962 2.721 0.417 1.00 0.00 C ATOM 428 CD1 ILE A 26 14.128 3.687 -0.232 1.00 0.00 C ATOM 0 H ILE A 26 15.203 -0.078 -1.746 1.00 0.00 H new ATOM 0 HA ILE A 26 17.159 1.953 -2.377 1.00 0.00 H new ATOM 0 HB ILE A 26 15.425 1.297 0.022 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.661 3.780 -1.714 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.488 2.503 -1.970 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.381 3.256 1.168 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.600 1.986 0.908 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.581 3.428 -0.135 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.486 4.385 -0.770 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.513 2.932 0.258 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.704 4.229 0.518 1.00 0.00 H new ATOM 440 N LEU A 27 17.772 -0.344 -0.055 1.00 0.00 N ATOM 441 CA LEU A 27 18.840 -1.049 0.645 1.00 0.00 C ATOM 442 C LEU A 27 19.718 -1.819 -0.336 1.00 0.00 C ATOM 443 O LEU A 27 20.943 -1.821 -0.218 1.00 0.00 O ATOM 444 CB LEU A 27 18.252 -2.008 1.682 1.00 0.00 C ATOM 445 CG LEU A 27 17.576 -1.357 2.889 1.00 0.00 C ATOM 446 CD1 LEU A 27 16.514 -2.280 3.468 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.607 -0.998 3.949 1.00 0.00 C ATOM 0 H LEU A 27 16.831 -0.635 0.210 1.00 0.00 H new ATOM 0 HA LEU A 27 19.458 -0.309 1.154 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.524 -2.648 1.184 1.00 0.00 H new ATOM 0 HB3 LEU A 27 19.051 -2.655 2.043 1.00 0.00 H new ATOM 0 HG LEU A 27 17.090 -0.439 2.558 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.044 -1.800 4.326 1.00 0.00 H new ATOM 0 HD12 LEU A 27 15.759 -2.487 2.709 1.00 0.00 H new ATOM 0 HD13 LEU A 27 16.977 -3.215 3.784 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.108 -0.536 4.800 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.122 -1.901 4.277 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.331 -0.299 3.530 1.00 0.00 H new ATOM 459 N ASN A 28 19.084 -2.471 -1.304 1.00 0.00 N ATOM 460 CA ASN A 28 19.808 -3.244 -2.307 1.00 0.00 C ATOM 461 C ASN A 28 19.809 -2.525 -3.652 1.00 0.00 C ATOM 462 O ASN A 28 19.941 -3.151 -4.703 1.00 0.00 O ATOM 463 CB ASN A 28 19.183 -4.633 -2.460 1.00 0.00 C ATOM 464 CG ASN A 28 19.807 -5.653 -1.527 1.00 0.00 C ATOM 465 OD1 ASN A 28 21.025 -5.833 -1.511 1.00 0.00 O ATOM 466 ND2 ASN A 28 18.973 -6.327 -0.744 1.00 0.00 N ATOM 0 H ASN A 28 18.070 -2.480 -1.416 1.00 0.00 H new ATOM 0 HA ASN A 28 20.839 -3.351 -1.971 1.00 0.00 H new ATOM 0 HB2 ASN A 28 18.113 -4.571 -2.263 1.00 0.00 H new ATOM 0 HB3 ASN A 28 19.298 -4.969 -3.491 1.00 0.00 H new ATOM 0 HD21 ASN A 28 19.335 -7.027 -0.096 1.00 0.00 H new ATOM 0 HD22 ASN A 28 17.970 -6.145 -0.791 1.00 0.00 H new ATOM 473 N GLY A 29 19.662 -1.204 -3.611 1.00 0.00 N ATOM 474 CA GLY A 29 19.649 -0.420 -4.832 1.00 0.00 C ATOM 475 C GLY A 29 18.684 -0.970 -5.864 1.00 0.00 C ATOM 476 O GLY A 29 18.627 -0.481 -6.992 1.00 0.00 O ATOM 0 H GLY A 29 19.552 -0.663 -2.753 1.00 0.00 H new ATOM 0 HA2 GLY A 29 19.377 0.609 -4.597 1.00 0.00 H new ATOM 0 HA3 GLY A 29 20.653 -0.395 -5.255 1.00 0.00 H new TER 480 GLY A 29