USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 209 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 13 HIS :FLIP no HE2:sc= 0.0612 F(o=-0.67,f=0.017) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.0442 X(o=0.017,f=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 35 N TYR A 4 -16.909 3.341 1.825 1.00 10.00 N ATOM 36 CA TYR A 4 -16.352 1.952 1.747 1.00 10.00 C ATOM 37 C TYR A 4 -15.058 1.910 0.909 1.00 10.00 C ATOM 38 O TYR A 4 -14.158 1.147 1.205 1.00 10.00 O ATOM 39 CB TYR A 4 -17.459 1.099 1.101 1.00 10.00 C ATOM 40 CG TYR A 4 -17.750 1.576 -0.307 1.00 10.00 C ATOM 41 CD1 TYR A 4 -18.533 2.719 -0.515 1.00 10.00 C ATOM 42 CD2 TYR A 4 -17.238 0.871 -1.403 1.00 10.00 C ATOM 43 CE1 TYR A 4 -18.802 3.156 -1.816 1.00 10.00 C ATOM 44 CE2 TYR A 4 -17.508 1.308 -2.704 1.00 10.00 C ATOM 45 CZ TYR A 4 -18.290 2.451 -2.910 1.00 10.00 C ATOM 46 OH TYR A 4 -18.553 2.882 -4.193 1.00 10.00 O ATOM 0 HA TYR A 4 -16.079 1.578 2.734 1.00 10.00 H new ATOM 0 HB2 TYR A 4 -17.153 0.053 1.080 1.00 10.00 H new ATOM 0 HB3 TYR A 4 -18.366 1.154 1.704 1.00 10.00 H new ATOM 0 HD1 TYR A 4 -18.929 3.263 0.330 1.00 10.00 H new ATOM 0 HD2 TYR A 4 -16.634 -0.010 -1.244 1.00 10.00 H new ATOM 0 HE1 TYR A 4 -19.405 4.038 -1.976 1.00 10.00 H new ATOM 0 HE2 TYR A 4 -17.113 0.764 -3.549 1.00 10.00 H new ATOM 0 HH TYR A 4 -18.122 2.280 -4.835 1.00 10.00 H new ATOM 56 N VAL A 5 -14.952 2.713 -0.130 1.00 10.00 N ATOM 57 CA VAL A 5 -13.706 2.697 -0.972 1.00 10.00 C ATOM 58 C VAL A 5 -12.471 3.017 -0.116 1.00 10.00 C ATOM 59 O VAL A 5 -11.434 2.405 -0.277 1.00 10.00 O ATOM 60 CB VAL A 5 -13.901 3.764 -2.064 1.00 10.00 C ATOM 61 CG1 VAL A 5 -15.122 3.418 -2.919 1.00 10.00 C ATOM 62 CG2 VAL A 5 -14.101 5.146 -1.430 1.00 10.00 C ATOM 0 H VAL A 5 -15.669 3.374 -0.429 1.00 10.00 H new ATOM 0 HA VAL A 5 -13.543 1.713 -1.412 1.00 10.00 H new ATOM 0 HB VAL A 5 -13.010 3.784 -2.691 1.00 10.00 H new ATOM 0 HG11 VAL A 5 -15.254 4.178 -3.690 1.00 10.00 H new ATOM 0 HG12 VAL A 5 -14.973 2.446 -3.389 1.00 10.00 H new ATOM 0 HG13 VAL A 5 -16.010 3.384 -2.288 1.00 10.00 H new ATOM 0 HG21 VAL A 5 -14.238 5.890 -2.215 1.00 10.00 H new ATOM 0 HG22 VAL A 5 -14.983 5.128 -0.789 1.00 10.00 H new ATOM 0 HG23 VAL A 5 -13.225 5.403 -0.835 1.00 10.00 H new ATOM 72 N LEU A 6 -12.576 3.956 0.800 1.00 10.00 N ATOM 73 CA LEU A 6 -11.403 4.293 1.671 1.00 10.00 C ATOM 74 C LEU A 6 -10.963 3.044 2.438 1.00 10.00 C ATOM 75 O LEU A 6 -9.786 2.751 2.540 1.00 10.00 O ATOM 76 CB LEU A 6 -11.903 5.374 2.636 1.00 10.00 C ATOM 77 CG LEU A 6 -11.235 6.710 2.299 1.00 10.00 C ATOM 78 CD1 LEU A 6 -12.032 7.419 1.201 1.00 10.00 C ATOM 79 CD2 LEU A 6 -11.198 7.591 3.551 1.00 10.00 C ATOM 0 H LEU A 6 -13.420 4.500 0.980 1.00 10.00 H new ATOM 0 HA LEU A 6 -10.545 4.644 1.097 1.00 10.00 H new ATOM 0 HB2 LEU A 6 -12.986 5.469 2.563 1.00 10.00 H new ATOM 0 HB3 LEU A 6 -11.676 5.091 3.664 1.00 10.00 H new ATOM 0 HG LEU A 6 -10.218 6.529 1.950 1.00 10.00 H new ATOM 0 HD11 LEU A 6 -11.556 8.370 0.962 1.00 10.00 H new ATOM 0 HD12 LEU A 6 -12.060 6.793 0.309 1.00 10.00 H new ATOM 0 HD13 LEU A 6 -13.049 7.600 1.549 1.00 10.00 H new ATOM 0 HD21 LEU A 6 -10.723 8.542 3.312 1.00 10.00 H new ATOM 0 HD22 LEU A 6 -12.215 7.771 3.900 1.00 10.00 H new ATOM 0 HD23 LEU A 6 -10.630 7.088 4.333 1.00 10.00 H new ATOM 91 N ASP A 7 -11.906 2.293 2.951 1.00 10.00 N ATOM 92 CA ASP A 7 -11.556 1.041 3.683 1.00 10.00 C ATOM 93 C ASP A 7 -10.906 0.053 2.708 1.00 10.00 C ATOM 94 O ASP A 7 -10.038 -0.709 3.077 1.00 10.00 O ATOM 95 CB ASP A 7 -12.891 0.491 4.204 1.00 10.00 C ATOM 96 CG ASP A 7 -12.901 0.512 5.736 1.00 10.00 C ATOM 97 OD1 ASP A 7 -12.657 1.568 6.300 1.00 10.00 O ATOM 98 OD2 ASP A 7 -13.154 -0.528 6.319 1.00 10.00 O ATOM 0 H ASP A 7 -12.904 2.495 2.893 1.00 10.00 H new ATOM 0 HA ASP A 7 -10.852 1.210 4.498 1.00 10.00 H new ATOM 0 HB2 ASP A 7 -13.716 1.089 3.818 1.00 10.00 H new ATOM 0 HB3 ASP A 7 -13.040 -0.527 3.845 1.00 10.00 H new ATOM 103 N LEU A 8 -11.318 0.080 1.461 1.00 10.00 N ATOM 104 CA LEU A 8 -10.729 -0.839 0.436 1.00 10.00 C ATOM 105 C LEU A 8 -9.341 -0.346 0.007 1.00 10.00 C ATOM 106 O LEU A 8 -8.481 -1.138 -0.335 1.00 10.00 O ATOM 107 CB LEU A 8 -11.704 -0.800 -0.742 1.00 10.00 C ATOM 108 CG LEU A 8 -12.287 -2.198 -0.957 1.00 10.00 C ATOM 109 CD1 LEU A 8 -13.735 -2.230 -0.464 1.00 10.00 C ATOM 110 CD2 LEU A 8 -12.247 -2.546 -2.447 1.00 10.00 C ATOM 0 H LEU A 8 -12.043 0.705 1.108 1.00 10.00 H new ATOM 0 HA LEU A 8 -10.596 -1.850 0.820 1.00 10.00 H new ATOM 0 HB2 LEU A 8 -12.503 -0.086 -0.545 1.00 10.00 H new ATOM 0 HB3 LEU A 8 -11.191 -0.464 -1.643 1.00 10.00 H new ATOM 0 HG LEU A 8 -11.698 -2.925 -0.399 1.00 10.00 H new ATOM 0 HD11 LEU A 8 -14.150 -3.226 -0.618 1.00 10.00 H new ATOM 0 HD12 LEU A 8 -13.763 -1.985 0.598 1.00 10.00 H new ATOM 0 HD13 LEU A 8 -14.325 -1.502 -1.020 1.00 10.00 H new ATOM 0 HD21 LEU A 8 -12.663 -3.542 -2.599 1.00 10.00 H new ATOM 0 HD22 LEU A 8 -12.835 -1.818 -3.007 1.00 10.00 H new ATOM 0 HD23 LEU A 8 -11.215 -2.526 -2.798 1.00 10.00 H new ATOM 122 N ILE A 9 -9.110 0.952 0.034 1.00 10.00 N ATOM 123 CA ILE A 9 -7.763 1.490 -0.355 1.00 10.00 C ATOM 124 C ILE A 9 -6.664 0.756 0.431 1.00 10.00 C ATOM 125 O ILE A 9 -5.541 0.653 -0.016 1.00 10.00 O ATOM 126 CB ILE A 9 -7.791 2.984 0.005 1.00 10.00 C ATOM 127 CG1 ILE A 9 -8.665 3.739 -1.005 1.00 10.00 C ATOM 128 CG2 ILE A 9 -6.369 3.558 -0.035 1.00 10.00 C ATOM 129 CD1 ILE A 9 -8.843 5.191 -0.553 1.00 10.00 C ATOM 0 H ILE A 9 -9.794 1.657 0.308 1.00 10.00 H new ATOM 0 HA ILE A 9 -7.552 1.346 -1.415 1.00 10.00 H new ATOM 0 HB ILE A 9 -8.201 3.099 1.008 1.00 10.00 H new ATOM 0 HG12 ILE A 9 -8.204 3.710 -1.992 1.00 10.00 H new ATOM 0 HG13 ILE A 9 -9.637 3.254 -1.093 1.00 10.00 H new ATOM 0 HG21 ILE A 9 -6.397 4.617 0.221 1.00 10.00 H new ATOM 0 HG22 ILE A 9 -5.742 3.028 0.682 1.00 10.00 H new ATOM 0 HG23 ILE A 9 -5.956 3.438 -1.037 1.00 10.00 H new ATOM 0 HD11 ILE A 9 -9.464 5.723 -1.274 1.00 10.00 H new ATOM 0 HD12 ILE A 9 -9.323 5.211 0.425 1.00 10.00 H new ATOM 0 HD13 ILE A 9 -7.868 5.674 -0.488 1.00 10.00 H new ATOM 141 N TYR A 10 -6.993 0.230 1.588 1.00 10.00 N ATOM 142 CA TYR A 10 -5.983 -0.523 2.398 1.00 10.00 C ATOM 143 C TYR A 10 -5.408 -1.683 1.564 1.00 10.00 C ATOM 144 O TYR A 10 -4.221 -1.953 1.597 1.00 10.00 O ATOM 145 CB TYR A 10 -6.760 -1.022 3.639 1.00 10.00 C ATOM 146 CG TYR A 10 -7.023 -2.517 3.576 1.00 10.00 C ATOM 147 CD1 TYR A 10 -8.179 -3.006 2.950 1.00 10.00 C ATOM 148 CD2 TYR A 10 -6.116 -3.411 4.157 1.00 10.00 C ATOM 149 CE1 TYR A 10 -8.424 -4.384 2.906 1.00 10.00 C ATOM 150 CE2 TYR A 10 -6.360 -4.789 4.110 1.00 10.00 C ATOM 151 CZ TYR A 10 -7.514 -5.276 3.486 1.00 10.00 C ATOM 152 OH TYR A 10 -7.757 -6.635 3.445 1.00 10.00 O ATOM 0 H TYR A 10 -7.921 0.290 2.007 1.00 10.00 H new ATOM 0 HA TYR A 10 -5.129 0.086 2.696 1.00 10.00 H new ATOM 0 HB2 TYR A 10 -6.193 -0.790 4.540 1.00 10.00 H new ATOM 0 HB3 TYR A 10 -7.708 -0.489 3.713 1.00 10.00 H new ATOM 0 HD1 TYR A 10 -8.881 -2.319 2.501 1.00 10.00 H new ATOM 0 HD2 TYR A 10 -5.227 -3.037 4.642 1.00 10.00 H new ATOM 0 HE1 TYR A 10 -9.315 -4.759 2.425 1.00 10.00 H new ATOM 0 HE2 TYR A 10 -5.657 -5.477 4.556 1.00 10.00 H new ATOM 0 HH TYR A 10 -7.027 -7.112 3.892 1.00 10.00 H new ATOM 162 N SER A 11 -6.242 -2.350 0.801 1.00 10.00 N ATOM 163 CA SER A 11 -5.756 -3.473 -0.058 1.00 10.00 C ATOM 164 C SER A 11 -5.063 -2.905 -1.303 1.00 10.00 C ATOM 165 O SER A 11 -4.209 -3.537 -1.894 1.00 10.00 O ATOM 166 CB SER A 11 -7.011 -4.256 -0.451 1.00 10.00 C ATOM 167 OG SER A 11 -6.626 -5.492 -1.044 1.00 10.00 O ATOM 0 H SER A 11 -7.243 -2.163 0.737 1.00 10.00 H new ATOM 0 HA SER A 11 -5.034 -4.108 0.456 1.00 10.00 H new ATOM 0 HB2 SER A 11 -7.630 -4.438 0.427 1.00 10.00 H new ATOM 0 HB3 SER A 11 -7.612 -3.675 -1.150 1.00 10.00 H new ATOM 0 HG SER A 11 -7.427 -5.997 -1.296 1.00 10.00 H new ATOM 173 N LEU A 12 -5.419 -1.709 -1.692 1.00 10.00 N ATOM 174 CA LEU A 12 -4.778 -1.075 -2.878 1.00 10.00 C ATOM 175 C LEU A 12 -3.429 -0.475 -2.462 1.00 10.00 C ATOM 176 O LEU A 12 -2.466 -0.509 -3.202 1.00 10.00 O ATOM 177 CB LEU A 12 -5.768 0.019 -3.308 1.00 10.00 C ATOM 178 CG LEU A 12 -5.091 1.020 -4.249 1.00 10.00 C ATOM 179 CD1 LEU A 12 -4.608 0.303 -5.512 1.00 10.00 C ATOM 180 CD2 LEU A 12 -6.094 2.110 -4.635 1.00 10.00 C ATOM 0 H LEU A 12 -6.132 -1.141 -1.234 1.00 10.00 H new ATOM 0 HA LEU A 12 -4.577 -1.774 -3.690 1.00 10.00 H new ATOM 0 HB2 LEU A 12 -6.625 -0.434 -3.806 1.00 10.00 H new ATOM 0 HB3 LEU A 12 -6.149 0.539 -2.429 1.00 10.00 H new ATOM 0 HG LEU A 12 -4.236 1.468 -3.743 1.00 10.00 H new ATOM 0 HD11 LEU A 12 -4.128 1.021 -6.177 1.00 10.00 H new ATOM 0 HD12 LEU A 12 -3.893 -0.473 -5.239 1.00 10.00 H new ATOM 0 HD13 LEU A 12 -5.459 -0.150 -6.021 1.00 10.00 H new ATOM 0 HD21 LEU A 12 -5.615 2.824 -5.305 1.00 10.00 H new ATOM 0 HD22 LEU A 12 -6.948 1.657 -5.138 1.00 10.00 H new ATOM 0 HD23 LEU A 12 -6.434 2.626 -3.737 1.00 10.00 H new ATOM 192 N HIS A 13 -3.367 0.067 -1.272 1.00 10.00 N ATOM 193 CA HIS A 13 -2.099 0.678 -0.770 1.00 10.00 C ATOM 194 C HIS A 13 -1.058 -0.399 -0.442 1.00 10.00 C ATOM 195 O HIS A 13 0.125 -0.193 -0.635 1.00 10.00 O ATOM 196 CB HIS A 13 -2.490 1.439 0.500 1.00 10.00 C ATOM 197 CG HIS A 13 -1.556 2.603 0.685 1.00 10.00 C ATOM 198 ND1 HIS A 13 -0.289 2.686 1.207 1.00 10.00 N flip ATOM 199 CD2 HIS A 13 -1.889 3.890 0.293 1.00 10.00 C flip ATOM 200 CE1 HIS A 13 0.159 4.002 1.142 1.00 10.00 C flip ATOM 201 NE2 HIS A 13 -0.842 4.685 0.583 1.00 10.00 N flip ATOM 0 H HIS A 13 -4.150 0.113 -0.620 1.00 10.00 H new ATOM 0 HA HIS A 13 -1.649 1.329 -1.519 1.00 10.00 H new ATOM 0 HB2 HIS A 13 -3.519 1.791 0.425 1.00 10.00 H new ATOM 0 HB3 HIS A 13 -2.441 0.777 1.365 1.00 10.00 H new ATOM 0 HD1 HIS A 13 0.243 1.902 1.585 1.00 10.00 H new ATOM 0 HD2 HIS A 13 -2.819 4.199 -0.162 1.00 10.00 H new ATOM 0 HE1 HIS A 13 1.112 4.388 1.473 1.00 10.00 H new ATOM 209 N LYS A 14 -1.479 -1.543 0.055 1.00 10.00 N ATOM 210 CA LYS A 14 -0.491 -2.622 0.393 1.00 10.00 C ATOM 211 C LYS A 14 0.348 -2.994 -0.840 1.00 10.00 C ATOM 212 O LYS A 14 1.478 -3.426 -0.719 1.00 10.00 O ATOM 213 CB LYS A 14 -1.321 -3.817 0.890 1.00 10.00 C ATOM 214 CG LYS A 14 -2.130 -4.427 -0.260 1.00 10.00 C ATOM 215 CD LYS A 14 -1.464 -5.723 -0.732 1.00 10.00 C ATOM 216 CE LYS A 14 -2.519 -6.641 -1.362 1.00 10.00 C ATOM 217 NZ LYS A 14 -1.817 -7.934 -1.615 1.00 10.00 N ATOM 0 H LYS A 14 -2.455 -1.774 0.240 1.00 10.00 H new ATOM 0 HA LYS A 14 0.216 -2.296 1.156 1.00 10.00 H new ATOM 0 HB2 LYS A 14 -0.662 -4.572 1.318 1.00 10.00 H new ATOM 0 HB3 LYS A 14 -1.994 -3.494 1.684 1.00 10.00 H new ATOM 0 HG2 LYS A 14 -3.150 -4.630 0.068 1.00 10.00 H new ATOM 0 HG3 LYS A 14 -2.196 -3.719 -1.086 1.00 10.00 H new ATOM 0 HD2 LYS A 14 -0.682 -5.499 -1.457 1.00 10.00 H new ATOM 0 HD3 LYS A 14 -0.985 -6.225 0.109 1.00 10.00 H new ATOM 0 HE2 LYS A 14 -3.369 -6.779 -0.694 1.00 10.00 H new ATOM 0 HE3 LYS A 14 -2.907 -6.217 -2.288 1.00 10.00 H new ATOM 0 HZ1 LYS A 14 -2.479 -8.610 -2.046 1.00 10.00 H new ATOM 0 HZ2 LYS A 14 -1.017 -7.774 -2.260 1.00 10.00 H new ATOM 0 HZ3 LYS A 14 -1.465 -8.320 -0.716 1.00 10.00 H new ATOM 231 N GLN A 15 -0.186 -2.804 -2.022 1.00 10.00 N ATOM 232 CA GLN A 15 0.594 -3.120 -3.262 1.00 10.00 C ATOM 233 C GLN A 15 1.731 -2.104 -3.408 1.00 10.00 C ATOM 234 O GLN A 15 2.869 -2.458 -3.660 1.00 10.00 O ATOM 235 CB GLN A 15 -0.397 -2.989 -4.429 1.00 10.00 C ATOM 236 CG GLN A 15 -1.651 -3.828 -4.155 1.00 10.00 C ATOM 237 CD GLN A 15 -2.174 -4.420 -5.467 1.00 10.00 C ATOM 238 OE1 GLN A 15 -2.204 -5.623 -5.631 1.00 10.00 O ATOM 239 NE2 GLN A 15 -2.590 -3.624 -6.417 1.00 10.00 N ATOM 0 H GLN A 15 -1.127 -2.444 -2.183 1.00 10.00 H new ATOM 0 HA GLN A 15 1.034 -4.117 -3.234 1.00 10.00 H new ATOM 0 HB2 GLN A 15 -0.673 -1.943 -4.566 1.00 10.00 H new ATOM 0 HB3 GLN A 15 0.075 -3.318 -5.355 1.00 10.00 H new ATOM 0 HG2 GLN A 15 -1.419 -4.627 -3.451 1.00 10.00 H new ATOM 0 HG3 GLN A 15 -2.420 -3.209 -3.692 1.00 10.00 H new ATOM 0 HE21 GLN A 15 -2.566 -2.613 -6.282 1.00 10.00 H new ATOM 0 HE22 GLN A 15 -2.938 -4.014 -7.293 1.00 10.00 H new ATOM 248 N ILE A 16 1.427 -0.845 -3.223 1.00 10.00 N ATOM 249 CA ILE A 16 2.483 0.210 -3.317 1.00 10.00 C ATOM 250 C ILE A 16 3.457 0.053 -2.144 1.00 10.00 C ATOM 251 O ILE A 16 4.644 0.278 -2.277 1.00 10.00 O ATOM 252 CB ILE A 16 1.739 1.551 -3.230 1.00 10.00 C ATOM 253 CG1 ILE A 16 0.813 1.706 -4.443 1.00 10.00 C ATOM 254 CG2 ILE A 16 2.749 2.703 -3.216 1.00 10.00 C ATOM 255 CD1 ILE A 16 -0.601 2.042 -3.967 1.00 10.00 C ATOM 0 H ILE A 16 0.491 -0.500 -3.010 1.00 10.00 H new ATOM 0 HA ILE A 16 3.061 0.142 -4.239 1.00 10.00 H new ATOM 0 HB ILE A 16 1.149 1.573 -2.314 1.00 10.00 H new ATOM 0 HG12 ILE A 16 1.184 2.494 -5.099 1.00 10.00 H new ATOM 0 HG13 ILE A 16 0.803 0.785 -5.026 1.00 10.00 H new ATOM 0 HG21 ILE A 16 2.217 3.652 -3.154 1.00 10.00 H new ATOM 0 HG22 ILE A 16 3.407 2.599 -2.354 1.00 10.00 H new ATOM 0 HG23 ILE A 16 3.342 2.678 -4.130 1.00 10.00 H new ATOM 0 HD11 ILE A 16 -1.259 2.152 -4.829 1.00 10.00 H new ATOM 0 HD12 ILE A 16 -0.970 1.239 -3.329 1.00 10.00 H new ATOM 0 HD13 ILE A 16 -0.583 2.975 -3.403 1.00 10.00 H new ATOM 267 N ASN A 17 2.954 -0.350 -1.003 1.00 10.00 N ATOM 268 CA ASN A 17 3.834 -0.548 0.189 1.00 10.00 C ATOM 269 C ASN A 17 4.777 -1.733 -0.052 1.00 10.00 C ATOM 270 O ASN A 17 5.916 -1.719 0.371 1.00 10.00 O ATOM 271 CB ASN A 17 2.880 -0.848 1.353 1.00 10.00 C ATOM 272 CG ASN A 17 2.935 0.290 2.377 1.00 10.00 C ATOM 273 OD1 ASN A 17 1.922 0.872 2.711 1.00 10.00 O ATOM 274 ND2 ASN A 17 4.081 0.631 2.900 1.00 10.00 N ATOM 0 H ASN A 17 1.966 -0.551 -0.846 1.00 10.00 H new ATOM 0 HA ASN A 17 4.455 0.324 0.394 1.00 10.00 H new ATOM 0 HB2 ASN A 17 1.862 -0.965 0.980 1.00 10.00 H new ATOM 0 HB3 ASN A 17 3.156 -1.790 1.827 1.00 10.00 H new ATOM 0 HD21 ASN A 17 4.124 1.384 3.587 1.00 10.00 H new ATOM 0 HD22 ASN A 17 4.933 0.145 2.622 1.00 10.00 H new ATOM 281 N ARG A 18 4.311 -2.753 -0.740 1.00 10.00 N ATOM 282 CA ARG A 18 5.181 -3.938 -1.025 1.00 10.00 C ATOM 283 C ARG A 18 6.405 -3.498 -1.837 1.00 10.00 C ATOM 284 O ARG A 18 7.535 -3.756 -1.462 1.00 10.00 O ATOM 285 CB ARG A 18 4.306 -4.897 -1.845 1.00 10.00 C ATOM 286 CG ARG A 18 4.039 -6.171 -1.039 1.00 10.00 C ATOM 287 CD ARG A 18 2.680 -6.066 -0.340 1.00 10.00 C ATOM 288 NE ARG A 18 2.511 -7.361 0.380 1.00 10.00 N ATOM 289 CZ ARG A 18 2.593 -7.402 1.684 1.00 10.00 C ATOM 290 NH1 ARG A 18 3.757 -7.296 2.268 1.00 10.00 N ATOM 291 NH2 ARG A 18 1.509 -7.549 2.401 1.00 10.00 N ATOM 0 H ARG A 18 3.365 -2.813 -1.116 1.00 10.00 H new ATOM 0 HA ARG A 18 5.549 -4.411 -0.114 1.00 10.00 H new ATOM 0 HB2 ARG A 18 3.363 -4.414 -2.102 1.00 10.00 H new ATOM 0 HB3 ARG A 18 4.803 -5.146 -2.783 1.00 10.00 H new ATOM 0 HG2 ARG A 18 4.053 -7.039 -1.698 1.00 10.00 H new ATOM 0 HG3 ARG A 18 4.828 -6.318 -0.301 1.00 10.00 H new ATOM 0 HD2 ARG A 18 2.657 -5.224 0.352 1.00 10.00 H new ATOM 0 HD3 ARG A 18 1.877 -5.908 -1.061 1.00 10.00 H new ATOM 0 HE ARG A 18 2.331 -8.216 -0.146 1.00 10.00 H new ATOM 0 HH11 ARG A 18 4.601 -7.181 1.706 1.00 10.00 H new ATOM 0 HH12 ARG A 18 3.822 -7.328 3.285 1.00 10.00 H new ATOM 0 HH21 ARG A 18 0.602 -7.631 1.943 1.00 10.00 H new ATOM 0 HH22 ARG A 18 1.571 -7.581 3.419 1.00 10.00 H new ATOM 305 N GLY A 19 6.187 -2.819 -2.939 1.00 10.00 N ATOM 306 CA GLY A 19 7.332 -2.343 -3.773 1.00 10.00 C ATOM 307 C GLY A 19 8.116 -1.278 -2.998 1.00 10.00 C ATOM 308 O GLY A 19 9.331 -1.287 -2.978 1.00 10.00 O ATOM 0 H GLY A 19 5.263 -2.575 -3.295 1.00 10.00 H new ATOM 0 HA2 GLY A 19 7.984 -3.179 -4.026 1.00 10.00 H new ATOM 0 HA3 GLY A 19 6.965 -1.929 -4.712 1.00 10.00 H new ATOM 312 N LEU A 20 7.422 -0.370 -2.353 1.00 10.00 N ATOM 313 CA LEU A 20 8.112 0.698 -1.561 1.00 10.00 C ATOM 314 C LEU A 20 9.004 0.064 -0.486 1.00 10.00 C ATOM 315 O LEU A 20 10.123 0.488 -0.264 1.00 10.00 O ATOM 316 CB LEU A 20 6.976 1.512 -0.925 1.00 10.00 C ATOM 317 CG LEU A 20 7.543 2.524 0.075 1.00 10.00 C ATOM 318 CD1 LEU A 20 8.496 3.485 -0.641 1.00 10.00 C ATOM 319 CD2 LEU A 20 6.392 3.320 0.696 1.00 10.00 C ATOM 0 H LEU A 20 6.403 -0.323 -2.341 1.00 10.00 H new ATOM 0 HA LEU A 20 8.761 1.323 -2.175 1.00 10.00 H new ATOM 0 HB2 LEU A 20 6.414 2.032 -1.700 1.00 10.00 H new ATOM 0 HB3 LEU A 20 6.279 0.843 -0.420 1.00 10.00 H new ATOM 0 HG LEU A 20 8.088 1.993 0.855 1.00 10.00 H new ATOM 0 HD11 LEU A 20 8.896 4.202 0.076 1.00 10.00 H new ATOM 0 HD12 LEU A 20 9.316 2.921 -1.085 1.00 10.00 H new ATOM 0 HD13 LEU A 20 7.956 4.017 -1.424 1.00 10.00 H new ATOM 0 HD21 LEU A 20 6.792 4.042 1.409 1.00 10.00 H new ATOM 0 HD22 LEU A 20 5.849 3.847 -0.089 1.00 10.00 H new ATOM 0 HD23 LEU A 20 5.715 2.639 1.211 1.00 10.00 H new ATOM 331 N LYS A 21 8.513 -0.955 0.170 1.00 10.00 N ATOM 332 CA LYS A 21 9.318 -1.640 1.228 1.00 10.00 C ATOM 333 C LYS A 21 10.501 -2.383 0.596 1.00 10.00 C ATOM 334 O LYS A 21 11.589 -2.394 1.133 1.00 10.00 O ATOM 335 CB LYS A 21 8.352 -2.626 1.894 1.00 10.00 C ATOM 336 CG LYS A 21 9.031 -3.289 3.097 1.00 10.00 C ATOM 337 CD LYS A 21 8.877 -4.809 2.997 1.00 10.00 C ATOM 338 CE LYS A 21 8.703 -5.401 4.399 1.00 10.00 C ATOM 339 NZ LYS A 21 8.142 -6.766 4.180 1.00 10.00 N ATOM 0 H LYS A 21 7.583 -1.345 0.018 1.00 10.00 H new ATOM 0 HA LYS A 21 9.735 -0.936 1.948 1.00 10.00 H new ATOM 0 HB2 LYS A 21 7.451 -2.104 2.216 1.00 10.00 H new ATOM 0 HB3 LYS A 21 8.042 -3.385 1.176 1.00 10.00 H new ATOM 0 HG2 LYS A 21 10.087 -3.021 3.125 1.00 10.00 H new ATOM 0 HG3 LYS A 21 8.586 -2.928 4.024 1.00 10.00 H new ATOM 0 HD2 LYS A 21 8.016 -5.057 2.377 1.00 10.00 H new ATOM 0 HD3 LYS A 21 9.753 -5.242 2.514 1.00 10.00 H new ATOM 0 HE2 LYS A 21 9.655 -5.447 4.928 1.00 10.00 H new ATOM 0 HE3 LYS A 21 8.031 -4.791 5.003 1.00 10.00 H new ATOM 0 HZ1 LYS A 21 7.996 -7.233 5.098 1.00 10.00 H new ATOM 0 HZ2 LYS A 21 7.233 -6.692 3.681 1.00 10.00 H new ATOM 0 HZ3 LYS A 21 8.806 -7.326 3.608 1.00 10.00 H new ATOM 353 N LYS A 22 10.292 -2.996 -0.542 1.00 10.00 N ATOM 354 CA LYS A 22 11.402 -3.739 -1.223 1.00 10.00 C ATOM 355 C LYS A 22 12.546 -2.781 -1.581 1.00 10.00 C ATOM 356 O LYS A 22 13.708 -3.120 -1.459 1.00 10.00 O ATOM 357 CB LYS A 22 10.773 -4.329 -2.490 1.00 10.00 C ATOM 358 CG LYS A 22 11.801 -5.193 -3.229 1.00 10.00 C ATOM 359 CD LYS A 22 12.265 -4.470 -4.497 1.00 10.00 C ATOM 360 CE LYS A 22 11.313 -4.799 -5.653 1.00 10.00 C ATOM 361 NZ LYS A 22 11.511 -3.706 -6.649 1.00 10.00 N ATOM 0 H LYS A 22 9.398 -3.015 -1.032 1.00 10.00 H new ATOM 0 HA LYS A 22 11.829 -4.513 -0.585 1.00 10.00 H new ATOM 0 HB2 LYS A 22 9.902 -4.929 -2.228 1.00 10.00 H new ATOM 0 HB3 LYS A 22 10.424 -3.527 -3.141 1.00 10.00 H new ATOM 0 HG2 LYS A 22 12.654 -5.395 -2.581 1.00 10.00 H new ATOM 0 HG3 LYS A 22 11.362 -6.157 -3.488 1.00 10.00 H new ATOM 0 HD2 LYS A 22 12.288 -3.394 -4.326 1.00 10.00 H new ATOM 0 HD3 LYS A 22 13.280 -4.774 -4.751 1.00 10.00 H new ATOM 0 HE2 LYS A 22 11.542 -5.772 -6.086 1.00 10.00 H new ATOM 0 HE3 LYS A 22 10.278 -4.838 -5.312 1.00 10.00 H new ATOM 0 HZ1 LYS A 22 10.890 -3.866 -7.468 1.00 10.00 H new ATOM 0 HZ2 LYS A 22 11.278 -2.792 -6.212 1.00 10.00 H new ATOM 0 HZ3 LYS A 22 12.503 -3.697 -6.962 1.00 10.00 H new ATOM 375 N ILE A 23 12.221 -1.589 -2.015 1.00 10.00 N ATOM 376 CA ILE A 23 13.285 -0.598 -2.376 1.00 10.00 C ATOM 377 C ILE A 23 14.131 -0.273 -1.140 1.00 10.00 C ATOM 378 O ILE A 23 15.346 -0.309 -1.181 1.00 10.00 O ATOM 379 CB ILE A 23 12.532 0.645 -2.871 1.00 10.00 C ATOM 380 CG1 ILE A 23 11.870 0.338 -4.219 1.00 10.00 C ATOM 381 CG2 ILE A 23 13.511 1.811 -3.044 1.00 10.00 C ATOM 382 CD1 ILE A 23 10.638 1.226 -4.400 1.00 10.00 C ATOM 0 H ILE A 23 11.264 -1.257 -2.136 1.00 10.00 H new ATOM 0 HA ILE A 23 13.967 -0.976 -3.138 1.00 10.00 H new ATOM 0 HB ILE A 23 11.771 0.917 -2.140 1.00 10.00 H new ATOM 0 HG12 ILE A 23 12.577 0.510 -5.030 1.00 10.00 H new ATOM 0 HG13 ILE A 23 11.583 -0.713 -4.264 1.00 10.00 H new ATOM 0 HG21 ILE A 23 12.971 2.690 -3.395 1.00 10.00 H new ATOM 0 HG22 ILE A 23 13.984 2.034 -2.088 1.00 10.00 H new ATOM 0 HG23 ILE A 23 14.275 1.539 -3.772 1.00 10.00 H new ATOM 0 HD11 ILE A 23 10.169 1.006 -5.359 1.00 10.00 H new ATOM 0 HD12 ILE A 23 9.928 1.032 -3.596 1.00 10.00 H new ATOM 0 HD13 ILE A 23 10.938 2.274 -4.374 1.00 10.00 H new ATOM 394 N VAL A 24 13.489 0.021 -0.039 1.00 10.00 N ATOM 395 CA VAL A 24 14.244 0.328 1.217 1.00 10.00 C ATOM 396 C VAL A 24 14.887 -0.958 1.752 1.00 10.00 C ATOM 397 O VAL A 24 15.970 -0.940 2.306 1.00 10.00 O ATOM 398 CB VAL A 24 13.197 0.871 2.200 1.00 10.00 C ATOM 399 CG1 VAL A 24 13.819 1.019 3.592 1.00 10.00 C ATOM 400 CG2 VAL A 24 12.707 2.240 1.719 1.00 10.00 C ATOM 0 H VAL A 24 12.473 0.062 0.047 1.00 10.00 H new ATOM 0 HA VAL A 24 15.046 1.049 1.060 1.00 10.00 H new ATOM 0 HB VAL A 24 12.359 0.176 2.250 1.00 10.00 H new ATOM 0 HG11 VAL A 24 13.072 1.405 4.285 1.00 10.00 H new ATOM 0 HG12 VAL A 24 14.169 0.047 3.939 1.00 10.00 H new ATOM 0 HG13 VAL A 24 14.660 1.711 3.543 1.00 10.00 H new ATOM 0 HG21 VAL A 24 11.964 2.626 2.416 1.00 10.00 H new ATOM 0 HG22 VAL A 24 13.549 2.930 1.667 1.00 10.00 H new ATOM 0 HG23 VAL A 24 12.259 2.139 0.730 1.00 10.00 H new ATOM 410 N LEU A 25 14.225 -2.071 1.571 1.00 10.00 N ATOM 411 CA LEU A 25 14.776 -3.378 2.042 1.00 10.00 C ATOM 412 C LEU A 25 16.039 -3.732 1.243 1.00 10.00 C ATOM 413 O LEU A 25 16.991 -4.267 1.778 1.00 10.00 O ATOM 414 CB LEU A 25 13.654 -4.391 1.775 1.00 10.00 C ATOM 415 CG LEU A 25 14.165 -5.822 1.974 1.00 10.00 C ATOM 416 CD1 LEU A 25 14.619 -6.013 3.423 1.00 10.00 C ATOM 417 CD2 LEU A 25 13.039 -6.810 1.659 1.00 10.00 C ATOM 0 H LEU A 25 13.316 -2.131 1.112 1.00 10.00 H new ATOM 0 HA LEU A 25 15.065 -3.361 3.093 1.00 10.00 H new ATOM 0 HB2 LEU A 25 12.817 -4.201 2.447 1.00 10.00 H new ATOM 0 HB3 LEU A 25 13.281 -4.270 0.758 1.00 10.00 H new ATOM 0 HG LEU A 25 15.008 -6.001 1.307 1.00 10.00 H new ATOM 0 HD11 LEU A 25 14.981 -7.032 3.559 1.00 10.00 H new ATOM 0 HD12 LEU A 25 15.420 -5.310 3.649 1.00 10.00 H new ATOM 0 HD13 LEU A 25 13.779 -5.834 4.094 1.00 10.00 H new ATOM 0 HD21 LEU A 25 13.399 -7.829 1.800 1.00 10.00 H new ATOM 0 HD22 LEU A 25 12.197 -6.627 2.327 1.00 10.00 H new ATOM 0 HD23 LEU A 25 12.718 -6.678 0.626 1.00 10.00 H new