USER MOD reduce.3.24.130724 H: found=0, std=0, add=342, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 343 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 20 ASN : amide:sc= -2.14! K(o=-2.4!,f=0.076) USER MOD Set 1.2: A 21 ASN : amide:sc= -0.215 K(o=-2.4,f=0.076) USER MOD Set 2.1: A 15 ASN : amide:sc= -0.109 X(o=-0.11,f=-0.28) USER MOD Set 2.2: A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 CYS SG : rot 15:sc= 1.04 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0.221 USER MOD Single : A 33 LYS NZ :NH3+ -165:sc= -0.0131 (180deg=-0.311) USER MOD Single : A 46 THR OG1 : rot 94:sc= 0.0266 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 ASN : amide:sc= -0.0927 K(o=-0.093,f=-0.97) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 12 4.709 3.282 8.959 1.00 0.00 N ATOM 14 CA LEU A 12 4.042 3.400 7.634 1.00 0.00 C ATOM 15 C LEU A 12 2.608 2.854 7.729 1.00 0.00 C ATOM 16 O LEU A 12 2.349 1.931 8.476 1.00 0.00 O ATOM 17 CB LEU A 12 4.812 2.567 6.605 1.00 0.00 C ATOM 18 CG LEU A 12 6.290 2.961 6.597 1.00 0.00 C ATOM 19 CD1 LEU A 12 7.068 1.952 5.749 1.00 0.00 C ATOM 20 CD2 LEU A 12 6.459 4.367 6.002 1.00 0.00 C ATOM 0 HA LEU A 12 4.022 4.448 7.334 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.713 1.507 6.839 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.384 2.716 5.614 1.00 0.00 H new ATOM 0 HG LEU A 12 6.670 2.963 7.619 1.00 0.00 H new ATOM 0 HD11 LEU A 12 8.123 2.224 5.737 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.955 0.955 6.175 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.680 1.957 4.730 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.515 4.637 6.001 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.081 4.377 4.980 1.00 0.00 H new ATOM 0 HD23 LEU A 12 5.901 5.086 6.602 1.00 0.00 H new ATOM 32 N PRO A 13 1.686 3.399 6.964 1.00 0.00 N ATOM 33 CA PRO A 13 0.272 2.931 6.952 1.00 0.00 C ATOM 34 C PRO A 13 0.175 1.405 7.130 1.00 0.00 C ATOM 35 O PRO A 13 1.126 0.690 6.881 1.00 0.00 O ATOM 36 CB PRO A 13 -0.211 3.352 5.558 1.00 0.00 C ATOM 37 CG PRO A 13 0.575 4.591 5.226 1.00 0.00 C ATOM 38 CD PRO A 13 1.883 4.527 6.035 1.00 0.00 C ATOM 0 HA PRO A 13 -0.321 3.349 7.766 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -0.033 2.565 4.825 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -1.282 3.553 5.556 1.00 0.00 H new ATOM 0 HG2 PRO A 13 0.785 4.639 4.157 1.00 0.00 H new ATOM 0 HG3 PRO A 13 0.008 5.487 5.480 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.743 4.362 5.387 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.063 5.458 6.573 1.00 0.00 H new ATOM 46 N PRO A 14 -0.958 0.905 7.558 1.00 0.00 N ATOM 47 CA PRO A 14 -1.158 -0.561 7.763 1.00 0.00 C ATOM 48 C PRO A 14 -1.268 -1.323 6.435 1.00 0.00 C ATOM 49 O PRO A 14 -1.571 -0.754 5.405 1.00 0.00 O ATOM 50 CB PRO A 14 -2.469 -0.639 8.555 1.00 0.00 C ATOM 51 CG PRO A 14 -3.224 0.583 8.150 1.00 0.00 C ATOM 52 CD PRO A 14 -2.173 1.668 7.895 1.00 0.00 C ATOM 0 HA PRO A 14 -0.316 -1.022 8.279 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -3.024 -1.546 8.315 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.284 -0.653 9.629 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -3.816 0.396 7.254 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -3.918 0.889 8.933 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -2.469 2.329 7.081 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -2.022 2.294 8.775 1.00 0.00 H new ATOM 60 N ASN A 15 -1.022 -2.605 6.455 1.00 0.00 N ATOM 61 CA ASN A 15 -1.110 -3.408 5.203 1.00 0.00 C ATOM 62 C ASN A 15 -0.123 -2.863 4.167 1.00 0.00 C ATOM 63 O ASN A 15 -0.038 -3.358 3.060 1.00 0.00 O ATOM 64 CB ASN A 15 -2.536 -3.342 4.647 1.00 0.00 C ATOM 65 CG ASN A 15 -3.538 -3.499 5.792 1.00 0.00 C ATOM 66 OD1 ASN A 15 -3.358 -4.327 6.663 1.00 0.00 O ATOM 67 ND2 ASN A 15 -4.596 -2.734 5.829 1.00 0.00 N ATOM 0 H ASN A 15 -0.763 -3.132 7.289 1.00 0.00 H new ATOM 0 HA ASN A 15 -0.859 -4.445 5.423 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -2.696 -2.392 4.138 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -2.686 -4.129 3.908 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -5.270 -2.832 6.588 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -4.748 -2.039 5.099 1.00 0.00 H new ATOM 74 N LEU A 16 0.627 -1.849 4.522 1.00 0.00 N ATOM 75 CA LEU A 16 1.625 -1.261 3.572 1.00 0.00 C ATOM 76 C LEU A 16 3.028 -1.636 4.045 1.00 0.00 C ATOM 77 O LEU A 16 3.326 -1.591 5.222 1.00 0.00 O ATOM 78 CB LEU A 16 1.459 0.264 3.556 1.00 0.00 C ATOM 79 CG LEU A 16 2.566 0.920 2.714 1.00 0.00 C ATOM 80 CD1 LEU A 16 2.558 0.342 1.293 1.00 0.00 C ATOM 81 CD2 LEU A 16 2.320 2.432 2.653 1.00 0.00 C ATOM 0 H LEU A 16 0.591 -1.399 5.437 1.00 0.00 H new ATOM 0 HA LEU A 16 1.469 -1.645 2.564 1.00 0.00 H new ATOM 0 HB2 LEU A 16 0.482 0.525 3.149 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.493 0.650 4.575 1.00 0.00 H new ATOM 0 HG LEU A 16 3.535 0.720 3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.345 0.813 0.704 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.731 -0.733 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.592 0.535 0.827 1.00 0.00 H new ATOM 0 HD21 LEU A 16 3.101 2.904 2.057 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.349 2.625 2.196 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.334 2.844 3.662 1.00 0.00 H new ATOM 93 N TYR A 17 3.890 -2.024 3.136 1.00 0.00 N ATOM 94 CA TYR A 17 5.279 -2.426 3.525 1.00 0.00 C ATOM 95 C TYR A 17 6.300 -1.756 2.621 1.00 0.00 C ATOM 96 O TYR A 17 5.970 -1.011 1.719 1.00 0.00 O ATOM 97 CB TYR A 17 5.431 -3.935 3.360 1.00 0.00 C ATOM 98 CG TYR A 17 4.301 -4.629 4.060 1.00 0.00 C ATOM 99 CD1 TYR A 17 3.074 -4.794 3.413 1.00 0.00 C ATOM 100 CD2 TYR A 17 4.486 -5.106 5.355 1.00 0.00 C ATOM 101 CE1 TYR A 17 2.023 -5.443 4.065 1.00 0.00 C ATOM 102 CE2 TYR A 17 3.437 -5.759 6.015 1.00 0.00 C ATOM 103 CZ TYR A 17 2.203 -5.928 5.368 1.00 0.00 C ATOM 104 OH TYR A 17 1.167 -6.571 6.014 1.00 0.00 O ATOM 0 H TYR A 17 3.690 -2.080 2.137 1.00 0.00 H new ATOM 0 HA TYR A 17 5.447 -2.126 4.559 1.00 0.00 H new ATOM 0 HB2 TYR A 17 5.434 -4.198 2.302 1.00 0.00 H new ATOM 0 HB3 TYR A 17 6.385 -4.263 3.773 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.938 -4.420 2.409 1.00 0.00 H new ATOM 0 HD2 TYR A 17 5.437 -4.973 5.850 1.00 0.00 H new ATOM 0 HE1 TYR A 17 1.074 -5.571 3.566 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.577 -6.131 7.019 1.00 0.00 H new ATOM 0 HH TYR A 17 1.459 -6.845 6.908 1.00 0.00 H new ATOM 114 N ILE A 18 7.548 -2.056 2.846 1.00 0.00 N ATOM 115 CA ILE A 18 8.630 -1.485 1.989 1.00 0.00 C ATOM 116 C ILE A 18 9.716 -2.542 1.788 1.00 0.00 C ATOM 117 O ILE A 18 10.012 -3.322 2.673 1.00 0.00 O ATOM 118 CB ILE A 18 9.221 -0.219 2.632 1.00 0.00 C ATOM 119 CG1 ILE A 18 10.015 0.557 1.567 1.00 0.00 C ATOM 120 CG2 ILE A 18 10.154 -0.594 3.788 1.00 0.00 C ATOM 121 CD1 ILE A 18 10.537 1.883 2.136 1.00 0.00 C ATOM 0 H ILE A 18 7.869 -2.675 3.590 1.00 0.00 H new ATOM 0 HA ILE A 18 8.214 -1.203 1.022 1.00 0.00 H new ATOM 0 HB ILE A 18 8.411 0.397 3.021 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.851 -0.048 1.217 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.379 0.752 0.703 1.00 0.00 H new ATOM 0 HG21 ILE A 18 10.564 0.312 4.233 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.595 -1.147 4.542 1.00 0.00 H new ATOM 0 HG23 ILE A 18 10.968 -1.214 3.412 1.00 0.00 H new ATOM 0 HD11 ILE A 18 11.095 2.415 1.366 1.00 0.00 H new ATOM 0 HD12 ILE A 18 9.696 2.495 2.462 1.00 0.00 H new ATOM 0 HD13 ILE A 18 11.191 1.682 2.985 1.00 0.00 H new ATOM 133 N ARG A 19 10.301 -2.582 0.623 1.00 0.00 N ATOM 134 CA ARG A 19 11.363 -3.596 0.348 1.00 0.00 C ATOM 135 C ARG A 19 12.732 -3.032 0.733 1.00 0.00 C ATOM 136 O ARG A 19 12.876 -1.858 1.011 1.00 0.00 O ATOM 137 CB ARG A 19 11.345 -3.944 -1.141 1.00 0.00 C ATOM 138 CG ARG A 19 9.920 -4.321 -1.550 1.00 0.00 C ATOM 139 CD ARG A 19 9.912 -4.829 -2.993 1.00 0.00 C ATOM 140 NE ARG A 19 10.871 -4.032 -3.809 1.00 0.00 N ATOM 141 CZ ARG A 19 11.237 -4.461 -4.985 1.00 0.00 C ATOM 142 NH1 ARG A 19 10.752 -5.580 -5.450 1.00 0.00 N ATOM 143 NH2 ARG A 19 12.085 -3.771 -5.698 1.00 0.00 N ATOM 0 H ARG A 19 10.090 -1.955 -0.154 1.00 0.00 H new ATOM 0 HA ARG A 19 11.174 -4.494 0.937 1.00 0.00 H new ATOM 0 HB2 ARG A 19 11.693 -3.095 -1.730 1.00 0.00 H new ATOM 0 HB3 ARG A 19 12.025 -4.772 -1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 19 9.532 -5.090 -0.882 1.00 0.00 H new ATOM 0 HG3 ARG A 19 9.264 -3.456 -1.456 1.00 0.00 H new ATOM 0 HD2 ARG A 19 10.186 -5.884 -3.019 1.00 0.00 H new ATOM 0 HD3 ARG A 19 8.909 -4.749 -3.412 1.00 0.00 H new ATOM 0 HE ARG A 19 11.241 -3.152 -3.448 1.00 0.00 H new ATOM 0 HH11 ARG A 19 10.087 -6.118 -4.894 1.00 0.00 H new ATOM 0 HH12 ARG A 19 11.038 -5.916 -6.370 1.00 0.00 H new ATOM 0 HH21 ARG A 19 12.462 -2.895 -5.336 1.00 0.00 H new ATOM 0 HH22 ARG A 19 12.371 -4.107 -6.618 1.00 0.00 H new ATOM 157 N ASN A 20 13.738 -3.865 0.759 1.00 0.00 N ATOM 158 CA ASN A 20 15.099 -3.384 1.134 1.00 0.00 C ATOM 159 C ASN A 20 15.618 -2.426 0.060 1.00 0.00 C ATOM 160 O ASN A 20 16.599 -1.736 0.255 1.00 0.00 O ATOM 161 CB ASN A 20 16.045 -4.582 1.265 1.00 0.00 C ATOM 162 CG ASN A 20 15.752 -5.588 0.149 1.00 0.00 C ATOM 163 OD1 ASN A 20 16.410 -5.588 -0.871 1.00 0.00 O ATOM 164 ND2 ASN A 20 14.784 -6.450 0.301 1.00 0.00 N ATOM 0 H ASN A 20 13.676 -4.858 0.537 1.00 0.00 H new ATOM 0 HA ASN A 20 15.050 -2.858 2.088 1.00 0.00 H new ATOM 0 HB2 ASN A 20 17.081 -4.249 1.206 1.00 0.00 H new ATOM 0 HB3 ASN A 20 15.917 -5.055 2.239 1.00 0.00 H new ATOM 0 HD21 ASN A 20 14.580 -7.124 -0.437 1.00 0.00 H new ATOM 0 HD22 ASN A 20 14.231 -6.450 1.158 1.00 0.00 H new ATOM 171 N ASN A 21 14.970 -2.372 -1.072 1.00 0.00 N ATOM 172 CA ASN A 21 15.426 -1.455 -2.152 1.00 0.00 C ATOM 173 C ASN A 21 14.769 -0.089 -1.955 1.00 0.00 C ATOM 174 O ASN A 21 15.013 0.844 -2.694 1.00 0.00 O ATOM 175 CB ASN A 21 15.017 -2.033 -3.506 1.00 0.00 C ATOM 176 CG ASN A 21 15.707 -3.381 -3.717 1.00 0.00 C ATOM 177 OD1 ASN A 21 16.726 -3.460 -4.373 1.00 0.00 O ATOM 178 ND2 ASN A 21 15.186 -4.450 -3.184 1.00 0.00 N ATOM 0 H ASN A 21 14.143 -2.925 -1.295 1.00 0.00 H new ATOM 0 HA ASN A 21 16.510 -1.346 -2.118 1.00 0.00 H new ATOM 0 HB2 ASN A 21 13.935 -2.156 -3.548 1.00 0.00 H new ATOM 0 HB3 ASN A 21 15.291 -1.344 -4.305 1.00 0.00 H new ATOM 0 HD21 ASN A 21 15.634 -5.357 -3.317 1.00 0.00 H new ATOM 0 HD22 ASN A 21 14.330 -4.380 -2.634 1.00 0.00 H new ATOM 185 N GLY A 22 13.940 0.033 -0.952 1.00 0.00 N ATOM 186 CA GLY A 22 13.265 1.338 -0.684 1.00 0.00 C ATOM 187 C GLY A 22 11.997 1.458 -1.532 1.00 0.00 C ATOM 188 O GLY A 22 11.389 2.509 -1.606 1.00 0.00 O ATOM 0 H GLY A 22 13.700 -0.718 -0.304 1.00 0.00 H new ATOM 0 HA2 GLY A 22 13.013 1.416 0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 22 13.943 2.161 -0.911 1.00 0.00 H new ATOM 192 N TYR A 23 11.586 0.395 -2.171 1.00 0.00 N ATOM 193 CA TYR A 23 10.348 0.454 -3.008 1.00 0.00 C ATOM 194 C TYR A 23 9.139 0.133 -2.122 1.00 0.00 C ATOM 195 O TYR A 23 9.133 -0.836 -1.389 1.00 0.00 O ATOM 196 CB TYR A 23 10.458 -0.571 -4.157 1.00 0.00 C ATOM 197 CG TYR A 23 11.026 0.091 -5.394 1.00 0.00 C ATOM 198 CD1 TYR A 23 10.170 0.723 -6.303 1.00 0.00 C ATOM 199 CD2 TYR A 23 12.406 0.075 -5.626 1.00 0.00 C ATOM 200 CE1 TYR A 23 10.694 1.338 -7.447 1.00 0.00 C ATOM 201 CE2 TYR A 23 12.931 0.689 -6.770 1.00 0.00 C ATOM 202 CZ TYR A 23 12.075 1.322 -7.680 1.00 0.00 C ATOM 203 OH TYR A 23 12.590 1.928 -8.808 1.00 0.00 O ATOM 0 H TYR A 23 12.052 -0.512 -2.151 1.00 0.00 H new ATOM 0 HA TYR A 23 10.228 1.449 -3.437 1.00 0.00 H new ATOM 0 HB2 TYR A 23 11.096 -1.401 -3.854 1.00 0.00 H new ATOM 0 HB3 TYR A 23 9.475 -0.988 -4.377 1.00 0.00 H new ATOM 0 HD1 TYR A 23 9.105 0.736 -6.122 1.00 0.00 H new ATOM 0 HD2 TYR A 23 13.066 -0.411 -4.923 1.00 0.00 H new ATOM 0 HE1 TYR A 23 10.033 1.824 -8.149 1.00 0.00 H new ATOM 0 HE2 TYR A 23 13.996 0.674 -6.950 1.00 0.00 H new ATOM 0 HH TYR A 23 13.565 1.827 -8.818 1.00 0.00 H new ATOM 213 N TYR A 24 8.117 0.947 -2.180 1.00 0.00 N ATOM 214 CA TYR A 24 6.913 0.699 -1.338 1.00 0.00 C ATOM 215 C TYR A 24 5.974 -0.279 -2.051 1.00 0.00 C ATOM 216 O TYR A 24 5.897 -0.309 -3.263 1.00 0.00 O ATOM 217 CB TYR A 24 6.183 2.023 -1.102 1.00 0.00 C ATOM 218 CG TYR A 24 6.969 2.858 -0.120 1.00 0.00 C ATOM 219 CD1 TYR A 24 7.016 2.488 1.229 1.00 0.00 C ATOM 220 CD2 TYR A 24 7.653 3.999 -0.556 1.00 0.00 C ATOM 221 CE1 TYR A 24 7.744 3.259 2.142 1.00 0.00 C ATOM 222 CE2 TYR A 24 8.382 4.770 0.356 1.00 0.00 C ATOM 223 CZ TYR A 24 8.427 4.401 1.706 1.00 0.00 C ATOM 224 OH TYR A 24 9.148 5.161 2.606 1.00 0.00 O ATOM 0 H TYR A 24 8.066 1.773 -2.776 1.00 0.00 H new ATOM 0 HA TYR A 24 7.220 0.271 -0.384 1.00 0.00 H new ATOM 0 HB2 TYR A 24 6.067 2.561 -2.043 1.00 0.00 H new ATOM 0 HB3 TYR A 24 5.181 1.835 -0.717 1.00 0.00 H new ATOM 0 HD1 TYR A 24 6.490 1.607 1.566 1.00 0.00 H new ATOM 0 HD2 TYR A 24 7.618 4.284 -1.597 1.00 0.00 H new ATOM 0 HE1 TYR A 24 7.779 2.973 3.183 1.00 0.00 H new ATOM 0 HE2 TYR A 24 8.910 5.650 0.019 1.00 0.00 H new ATOM 0 HH TYR A 24 9.561 5.917 2.139 1.00 0.00 H new ATOM 234 N CYS A 25 5.257 -1.081 -1.306 1.00 0.00 N ATOM 235 CA CYS A 25 4.320 -2.058 -1.937 1.00 0.00 C ATOM 236 C CYS A 25 3.153 -2.336 -0.986 1.00 0.00 C ATOM 237 O CYS A 25 3.343 -2.633 0.176 1.00 0.00 O ATOM 238 CB CYS A 25 5.065 -3.364 -2.226 1.00 0.00 C ATOM 239 SG CYS A 25 5.456 -4.195 -0.667 1.00 0.00 S ATOM 0 H CYS A 25 5.280 -1.101 -0.286 1.00 0.00 H new ATOM 0 HA CYS A 25 3.937 -1.643 -2.869 1.00 0.00 H new ATOM 0 HB2 CYS A 25 4.453 -4.013 -2.853 1.00 0.00 H new ATOM 0 HB3 CYS A 25 5.981 -3.158 -2.780 1.00 0.00 H new ATOM 0 HG CYS A 25 4.761 -3.663 0.294 1.00 0.00 H new ATOM 245 N TYR A 26 1.943 -2.244 -1.474 1.00 0.00 N ATOM 246 CA TYR A 26 0.750 -2.497 -0.609 1.00 0.00 C ATOM 247 C TYR A 26 0.309 -3.951 -0.773 1.00 0.00 C ATOM 248 O TYR A 26 0.674 -4.604 -1.726 1.00 0.00 O ATOM 249 CB TYR A 26 -0.384 -1.570 -1.052 1.00 0.00 C ATOM 250 CG TYR A 26 -1.538 -1.659 -0.083 1.00 0.00 C ATOM 251 CD1 TYR A 26 -2.514 -2.648 -0.250 1.00 0.00 C ATOM 252 CD2 TYR A 26 -1.638 -0.747 0.974 1.00 0.00 C ATOM 253 CE1 TYR A 26 -3.590 -2.727 0.642 1.00 0.00 C ATOM 254 CE2 TYR A 26 -2.715 -0.824 1.866 1.00 0.00 C ATOM 255 CZ TYR A 26 -3.691 -1.815 1.700 1.00 0.00 C ATOM 256 OH TYR A 26 -4.754 -1.891 2.577 1.00 0.00 O ATOM 0 H TYR A 26 1.728 -2.003 -2.441 1.00 0.00 H new ATOM 0 HA TYR A 26 0.998 -2.308 0.435 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.024 -0.543 -1.106 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.718 -1.844 -2.053 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.437 -3.350 -1.067 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -0.885 0.016 1.102 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -4.342 -3.491 0.514 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.793 -0.120 2.681 1.00 0.00 H new ATOM 0 HH TYR A 26 -4.672 -1.186 3.253 1.00 0.00 H new ATOM 266 N ARG A 27 -0.474 -4.461 0.149 1.00 0.00 N ATOM 267 CA ARG A 27 -0.950 -5.886 0.048 1.00 0.00 C ATOM 268 C ARG A 27 -2.474 -5.920 0.135 1.00 0.00 C ATOM 269 O ARG A 27 -3.058 -5.532 1.129 1.00 0.00 O ATOM 270 CB ARG A 27 -0.359 -6.715 1.195 1.00 0.00 C ATOM 271 CG ARG A 27 -0.912 -8.153 1.135 1.00 0.00 C ATOM 272 CD ARG A 27 0.074 -9.126 1.795 1.00 0.00 C ATOM 273 NE ARG A 27 1.228 -9.357 0.878 1.00 0.00 N ATOM 274 CZ ARG A 27 2.316 -9.927 1.322 1.00 0.00 C ATOM 275 NH1 ARG A 27 2.390 -10.314 2.566 1.00 0.00 N ATOM 276 NH2 ARG A 27 3.328 -10.116 0.519 1.00 0.00 N ATOM 0 H ARG A 27 -0.806 -3.954 0.969 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.626 -6.305 -0.905 1.00 0.00 H new ATOM 0 HB2 ARG A 27 0.729 -6.730 1.123 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.609 -6.259 2.153 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.876 -8.201 1.641 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.081 -8.443 0.098 1.00 0.00 H new ATOM 0 HD2 ARG A 27 0.424 -8.719 2.744 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.423 -10.070 2.017 1.00 0.00 H new ATOM 0 HE ARG A 27 1.167 -9.069 -0.099 1.00 0.00 H new ATOM 0 HH11 ARG A 27 1.598 -10.171 3.192 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.240 -10.759 2.912 1.00 0.00 H new ATOM 0 HH21 ARG A 27 3.269 -9.818 -0.455 1.00 0.00 H new ATOM 0 HH22 ARG A 27 4.178 -10.561 0.866 1.00 0.00 H new ATOM 290 N ASP A 28 -3.124 -6.377 -0.900 1.00 0.00 N ATOM 291 CA ASP A 28 -4.616 -6.429 -0.873 1.00 0.00 C ATOM 292 C ASP A 28 -5.078 -7.567 0.054 1.00 0.00 C ATOM 293 O ASP A 28 -4.411 -8.576 0.170 1.00 0.00 O ATOM 294 CB ASP A 28 -5.144 -6.687 -2.284 1.00 0.00 C ATOM 295 CG ASP A 28 -4.827 -5.487 -3.177 1.00 0.00 C ATOM 296 OD1 ASP A 28 -4.685 -4.399 -2.646 1.00 0.00 O ATOM 297 OD2 ASP A 28 -4.730 -5.679 -4.379 1.00 0.00 O ATOM 0 H ASP A 28 -2.691 -6.715 -1.759 1.00 0.00 H new ATOM 0 HA ASP A 28 -5.001 -5.478 -0.504 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -4.689 -7.589 -2.694 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -6.220 -6.858 -2.255 1.00 0.00 H new ATOM 302 N PRO A 29 -6.217 -7.427 0.705 1.00 0.00 N ATOM 303 CA PRO A 29 -6.755 -8.484 1.614 1.00 0.00 C ATOM 304 C PRO A 29 -7.550 -9.552 0.852 1.00 0.00 C ATOM 305 O PRO A 29 -7.822 -10.621 1.361 1.00 0.00 O ATOM 306 CB PRO A 29 -7.689 -7.690 2.525 1.00 0.00 C ATOM 307 CG PRO A 29 -8.259 -6.646 1.621 1.00 0.00 C ATOM 308 CD PRO A 29 -7.121 -6.256 0.667 1.00 0.00 C ATOM 0 HA PRO A 29 -5.967 -9.028 2.135 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -8.469 -8.323 2.949 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -7.150 -7.245 3.362 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -9.117 -7.031 1.070 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -8.606 -5.783 2.189 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -7.490 -6.067 -0.341 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -6.615 -5.348 0.996 1.00 0.00 H new ATOM 316 N ARG A 30 -7.939 -9.258 -0.361 1.00 0.00 N ATOM 317 CA ARG A 30 -8.736 -10.236 -1.163 1.00 0.00 C ATOM 318 C ARG A 30 -7.801 -11.106 -2.014 1.00 0.00 C ATOM 319 O ARG A 30 -8.009 -12.295 -2.150 1.00 0.00 O ATOM 320 CB ARG A 30 -9.713 -9.464 -2.073 1.00 0.00 C ATOM 321 CG ARG A 30 -9.111 -8.102 -2.438 1.00 0.00 C ATOM 322 CD ARG A 30 -9.881 -7.498 -3.614 1.00 0.00 C ATOM 323 NE ARG A 30 -9.414 -6.102 -3.844 1.00 0.00 N ATOM 324 CZ ARG A 30 -9.702 -5.493 -4.960 1.00 0.00 C ATOM 325 NH1 ARG A 30 -10.395 -6.107 -5.878 1.00 0.00 N ATOM 326 NH2 ARG A 30 -9.298 -4.268 -5.157 1.00 0.00 N ATOM 0 H ARG A 30 -7.738 -8.377 -0.834 1.00 0.00 H new ATOM 0 HA ARG A 30 -9.298 -10.885 -0.492 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -9.914 -10.038 -2.978 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -10.667 -9.326 -1.565 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -9.155 -7.432 -1.579 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.059 -8.217 -2.700 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.727 -8.098 -4.511 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -10.951 -7.506 -3.406 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.869 -5.622 -3.128 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -10.712 -7.064 -5.723 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.620 -5.630 -6.751 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -8.757 -3.788 -4.438 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -9.523 -3.791 -6.030 1.00 0.00 H new ATOM 340 N THR A 31 -6.780 -10.526 -2.594 1.00 0.00 N ATOM 341 CA THR A 31 -5.844 -11.322 -3.445 1.00 0.00 C ATOM 342 C THR A 31 -4.584 -11.649 -2.643 1.00 0.00 C ATOM 343 O THR A 31 -3.790 -12.484 -3.029 1.00 0.00 O ATOM 344 CB THR A 31 -5.458 -10.492 -4.681 1.00 0.00 C ATOM 345 OG1 THR A 31 -4.269 -9.762 -4.412 1.00 0.00 O ATOM 346 CG2 THR A 31 -6.584 -9.514 -5.036 1.00 0.00 C ATOM 0 H THR A 31 -6.554 -9.534 -2.515 1.00 0.00 H new ATOM 0 HA THR A 31 -6.328 -12.247 -3.758 1.00 0.00 H new ATOM 0 HB THR A 31 -5.294 -11.167 -5.521 1.00 0.00 H new ATOM 0 HG1 THR A 31 -4.023 -9.235 -5.201 1.00 0.00 H new ATOM 0 HG21 THR A 31 -6.298 -8.933 -5.913 1.00 0.00 H new ATOM 0 HG22 THR A 31 -7.495 -10.071 -5.252 1.00 0.00 H new ATOM 0 HG23 THR A 31 -6.760 -8.842 -4.196 1.00 0.00 H new ATOM 354 N GLY A 32 -4.395 -11.001 -1.526 1.00 0.00 N ATOM 355 CA GLY A 32 -3.188 -11.276 -0.695 1.00 0.00 C ATOM 356 C GLY A 32 -1.915 -10.970 -1.494 1.00 0.00 C ATOM 357 O GLY A 32 -0.823 -11.000 -0.962 1.00 0.00 O ATOM 0 H GLY A 32 -5.025 -10.292 -1.152 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.214 -10.668 0.209 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -3.185 -12.319 -0.378 1.00 0.00 H new ATOM 361 N LYS A 33 -2.036 -10.675 -2.763 1.00 0.00 N ATOM 362 CA LYS A 33 -0.820 -10.371 -3.567 1.00 0.00 C ATOM 363 C LYS A 33 -0.330 -8.963 -3.206 1.00 0.00 C ATOM 364 O LYS A 33 -0.748 -8.392 -2.217 1.00 0.00 O ATOM 365 CB LYS A 33 -1.166 -10.467 -5.077 1.00 0.00 C ATOM 366 CG LYS A 33 -0.281 -11.516 -5.775 1.00 0.00 C ATOM 367 CD LYS A 33 1.155 -10.992 -5.891 1.00 0.00 C ATOM 368 CE LYS A 33 1.947 -11.883 -6.850 1.00 0.00 C ATOM 369 NZ LYS A 33 1.946 -13.286 -6.344 1.00 0.00 N ATOM 0 H LYS A 33 -2.919 -10.632 -3.272 1.00 0.00 H new ATOM 0 HA LYS A 33 -0.028 -11.088 -3.350 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -2.216 -10.732 -5.198 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -1.026 -9.495 -5.549 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.293 -12.448 -5.210 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.678 -11.738 -6.766 1.00 0.00 H new ATOM 0 HD2 LYS A 33 1.150 -9.964 -6.253 1.00 0.00 H new ATOM 0 HD3 LYS A 33 1.630 -10.982 -4.910 1.00 0.00 H new ATOM 0 HE2 LYS A 33 1.506 -11.845 -7.846 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.970 -11.519 -6.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.678 -13.834 -6.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 2.144 -13.287 -5.323 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 1.015 -13.717 -6.517 1.00 0.00 H new ATOM 383 N GLU A 34 0.555 -8.403 -3.997 1.00 0.00 N ATOM 384 CA GLU A 34 1.085 -7.034 -3.695 1.00 0.00 C ATOM 385 C GLU A 34 0.985 -6.138 -4.927 1.00 0.00 C ATOM 386 O GLU A 34 0.698 -6.586 -6.020 1.00 0.00 O ATOM 387 CB GLU A 34 2.550 -7.142 -3.274 1.00 0.00 C ATOM 388 CG GLU A 34 2.662 -8.043 -2.043 1.00 0.00 C ATOM 389 CD GLU A 34 4.104 -8.036 -1.534 1.00 0.00 C ATOM 390 OE1 GLU A 34 5.003 -8.054 -2.358 1.00 0.00 O ATOM 391 OE2 GLU A 34 4.285 -8.012 -0.328 1.00 0.00 O ATOM 0 H GLU A 34 0.934 -8.835 -4.840 1.00 0.00 H new ATOM 0 HA GLU A 34 0.493 -6.598 -2.890 1.00 0.00 H new ATOM 0 HB2 GLU A 34 3.145 -7.549 -4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 34 2.949 -6.153 -3.051 1.00 0.00 H new ATOM 0 HG2 GLU A 34 1.988 -7.694 -1.261 1.00 0.00 H new ATOM 0 HG3 GLU A 34 2.359 -9.059 -2.295 1.00 0.00 H new ATOM 398 N PHE A 35 1.224 -4.864 -4.746 1.00 0.00 N ATOM 399 CA PHE A 35 1.155 -3.898 -5.884 1.00 0.00 C ATOM 400 C PHE A 35 2.353 -2.945 -5.799 1.00 0.00 C ATOM 401 O PHE A 35 2.547 -2.262 -4.813 1.00 0.00 O ATOM 402 CB PHE A 35 -0.155 -3.093 -5.790 1.00 0.00 C ATOM 403 CG PHE A 35 -1.270 -3.838 -6.492 1.00 0.00 C ATOM 404 CD1 PHE A 35 -1.847 -4.963 -5.892 1.00 0.00 C ATOM 405 CD2 PHE A 35 -1.721 -3.403 -7.743 1.00 0.00 C ATOM 406 CE1 PHE A 35 -2.876 -5.654 -6.544 1.00 0.00 C ATOM 407 CE2 PHE A 35 -2.750 -4.092 -8.395 1.00 0.00 C ATOM 408 CZ PHE A 35 -3.327 -5.218 -7.796 1.00 0.00 C ATOM 0 H PHE A 35 1.467 -4.447 -3.847 1.00 0.00 H new ATOM 0 HA PHE A 35 1.180 -4.435 -6.832 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.417 -2.930 -4.745 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.021 -2.110 -6.243 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -1.499 -5.298 -4.926 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -1.275 -2.535 -8.206 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -3.321 -6.522 -6.082 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -3.099 -3.755 -9.360 1.00 0.00 H new ATOM 0 HZ PHE A 35 -4.120 -5.751 -8.300 1.00 0.00 H new ATOM 418 N GLY A 36 3.156 -2.899 -6.828 1.00 0.00 N ATOM 419 CA GLY A 36 4.342 -1.995 -6.816 1.00 0.00 C ATOM 420 C GLY A 36 3.879 -0.547 -6.979 1.00 0.00 C ATOM 421 O GLY A 36 3.220 -0.203 -7.940 1.00 0.00 O ATOM 0 H GLY A 36 3.041 -3.450 -7.679 1.00 0.00 H new ATOM 0 HA2 GLY A 36 4.891 -2.110 -5.881 1.00 0.00 H new ATOM 0 HA3 GLY A 36 5.025 -2.263 -7.622 1.00 0.00 H new ATOM 425 N LEU A 37 4.218 0.306 -6.043 1.00 0.00 N ATOM 426 CA LEU A 37 3.800 1.742 -6.131 1.00 0.00 C ATOM 427 C LEU A 37 4.998 2.602 -6.537 1.00 0.00 C ATOM 428 O LEU A 37 4.951 3.323 -7.514 1.00 0.00 O ATOM 429 CB LEU A 37 3.279 2.201 -4.765 1.00 0.00 C ATOM 430 CG LEU A 37 2.291 1.165 -4.214 1.00 0.00 C ATOM 431 CD1 LEU A 37 1.647 1.700 -2.931 1.00 0.00 C ATOM 432 CD2 LEU A 37 1.197 0.884 -5.256 1.00 0.00 C ATOM 0 H LEU A 37 4.769 0.069 -5.218 1.00 0.00 H new ATOM 0 HA LEU A 37 3.013 1.847 -6.877 1.00 0.00 H new ATOM 0 HB2 LEU A 37 4.111 2.329 -4.072 1.00 0.00 H new ATOM 0 HB3 LEU A 37 2.790 3.171 -4.859 1.00 0.00 H new ATOM 0 HG LEU A 37 2.827 0.241 -3.995 1.00 0.00 H new ATOM 0 HD11 LEU A 37 0.945 0.963 -2.541 1.00 0.00 H new ATOM 0 HD12 LEU A 37 2.421 1.892 -2.188 1.00 0.00 H new ATOM 0 HD13 LEU A 37 1.116 2.626 -3.150 1.00 0.00 H new ATOM 0 HD21 LEU A 37 0.498 0.148 -4.860 1.00 0.00 H new ATOM 0 HD22 LEU A 37 0.663 1.807 -5.481 1.00 0.00 H new ATOM 0 HD23 LEU A 37 1.653 0.498 -6.167 1.00 0.00 H new ATOM 444 N GLY A 38 6.074 2.530 -5.801 1.00 0.00 N ATOM 445 CA GLY A 38 7.280 3.343 -6.152 1.00 0.00 C ATOM 446 C GLY A 38 8.064 3.692 -4.884 1.00 0.00 C ATOM 447 O GLY A 38 7.690 3.323 -3.788 1.00 0.00 O ATOM 0 H GLY A 38 6.173 1.944 -4.972 1.00 0.00 H new ATOM 0 HA2 GLY A 38 7.916 2.787 -6.841 1.00 0.00 H new ATOM 0 HA3 GLY A 38 6.977 4.256 -6.665 1.00 0.00 H new ATOM 451 N ARG A 39 9.157 4.395 -5.031 1.00 0.00 N ATOM 452 CA ARG A 39 9.988 4.768 -3.851 1.00 0.00 C ATOM 453 C ARG A 39 9.479 6.090 -3.264 1.00 0.00 C ATOM 454 O ARG A 39 10.061 6.647 -2.354 1.00 0.00 O ATOM 455 CB ARG A 39 11.444 4.937 -4.321 1.00 0.00 C ATOM 456 CG ARG A 39 11.704 4.015 -5.524 1.00 0.00 C ATOM 457 CD ARG A 39 13.193 3.714 -5.650 1.00 0.00 C ATOM 458 NE ARG A 39 13.998 4.941 -5.341 1.00 0.00 N ATOM 459 CZ ARG A 39 13.811 6.061 -5.987 1.00 0.00 C ATOM 460 NH1 ARG A 39 13.040 6.095 -7.038 1.00 0.00 N ATOM 461 NH2 ARG A 39 14.443 7.139 -5.609 1.00 0.00 N ATOM 0 H ARG A 39 9.511 4.729 -5.927 1.00 0.00 H new ATOM 0 HA ARG A 39 9.927 3.994 -3.086 1.00 0.00 H new ATOM 0 HB2 ARG A 39 11.630 5.975 -4.598 1.00 0.00 H new ATOM 0 HB3 ARG A 39 12.130 4.696 -3.509 1.00 0.00 H new ATOM 0 HG2 ARG A 39 11.147 3.085 -5.405 1.00 0.00 H new ATOM 0 HG3 ARG A 39 11.343 4.488 -6.437 1.00 0.00 H new ATOM 0 HD2 ARG A 39 13.468 2.909 -4.968 1.00 0.00 H new ATOM 0 HD3 ARG A 39 13.417 3.368 -6.659 1.00 0.00 H new ATOM 0 HE ARG A 39 14.708 4.900 -4.610 1.00 0.00 H new ATOM 0 HH11 ARG A 39 12.579 5.244 -7.360 1.00 0.00 H new ATOM 0 HH12 ARG A 39 12.898 6.973 -7.538 1.00 0.00 H new ATOM 0 HH21 ARG A 39 15.079 7.104 -4.813 1.00 0.00 H new ATOM 0 HH22 ARG A 39 14.300 8.016 -6.110 1.00 0.00 H new ATOM 475 N ASP A 40 8.401 6.597 -3.793 1.00 0.00 N ATOM 476 CA ASP A 40 7.840 7.885 -3.290 1.00 0.00 C ATOM 477 C ASP A 40 6.764 7.600 -2.245 1.00 0.00 C ATOM 478 O ASP A 40 5.633 7.310 -2.576 1.00 0.00 O ATOM 479 CB ASP A 40 7.198 8.637 -4.458 1.00 0.00 C ATOM 480 CG ASP A 40 8.284 9.128 -5.419 1.00 0.00 C ATOM 481 OD1 ASP A 40 9.362 8.555 -5.407 1.00 0.00 O ATOM 482 OD2 ASP A 40 8.017 10.066 -6.152 1.00 0.00 O ATOM 0 H ASP A 40 7.879 6.172 -4.559 1.00 0.00 H new ATOM 0 HA ASP A 40 8.638 8.480 -2.847 1.00 0.00 H new ATOM 0 HB2 ASP A 40 6.502 7.984 -4.984 1.00 0.00 H new ATOM 0 HB3 ASP A 40 6.621 9.483 -4.084 1.00 0.00 H new ATOM 487 N ARG A 41 7.093 7.690 -0.984 1.00 0.00 N ATOM 488 CA ARG A 41 6.057 7.429 0.054 1.00 0.00 C ATOM 489 C ARG A 41 4.949 8.475 -0.110 1.00 0.00 C ATOM 490 O ARG A 41 3.902 8.386 0.492 1.00 0.00 O ATOM 491 CB ARG A 41 6.641 7.456 1.498 1.00 0.00 C ATOM 492 CG ARG A 41 7.986 8.194 1.570 1.00 0.00 C ATOM 493 CD ARG A 41 7.774 9.690 1.353 1.00 0.00 C ATOM 494 NE ARG A 41 9.080 10.390 1.534 1.00 0.00 N ATOM 495 CZ ARG A 41 9.217 11.632 1.162 1.00 0.00 C ATOM 496 NH1 ARG A 41 8.195 12.288 0.687 1.00 0.00 N ATOM 497 NH2 ARG A 41 10.374 12.225 1.284 1.00 0.00 N ATOM 0 H ARG A 41 8.020 7.929 -0.632 1.00 0.00 H new ATOM 0 HA ARG A 41 5.658 6.424 -0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 41 5.928 7.939 2.167 1.00 0.00 H new ATOM 0 HB3 ARG A 41 6.771 6.434 1.854 1.00 0.00 H new ATOM 0 HG2 ARG A 41 8.453 8.022 2.540 1.00 0.00 H new ATOM 0 HG3 ARG A 41 8.666 7.801 0.814 1.00 0.00 H new ATOM 0 HD2 ARG A 41 7.382 9.875 0.353 1.00 0.00 H new ATOM 0 HD3 ARG A 41 7.038 10.074 2.060 1.00 0.00 H new ATOM 0 HE ARG A 41 9.868 9.895 1.950 1.00 0.00 H new ATOM 0 HH11 ARG A 41 7.287 11.829 0.606 1.00 0.00 H new ATOM 0 HH12 ARG A 41 8.303 13.260 0.396 1.00 0.00 H new ATOM 0 HH21 ARG A 41 11.170 11.717 1.670 1.00 0.00 H new ATOM 0 HH22 ARG A 41 10.482 13.197 0.993 1.00 0.00 H new ATOM 511 N ARG A 42 5.170 9.453 -0.945 1.00 0.00 N ATOM 512 CA ARG A 42 4.130 10.491 -1.178 1.00 0.00 C ATOM 513 C ARG A 42 3.017 9.868 -2.002 1.00 0.00 C ATOM 514 O ARG A 42 1.862 9.856 -1.622 1.00 0.00 O ATOM 515 CB ARG A 42 4.723 11.664 -1.968 1.00 0.00 C ATOM 516 CG ARG A 42 5.871 12.305 -1.185 1.00 0.00 C ATOM 517 CD ARG A 42 5.363 12.845 0.159 1.00 0.00 C ATOM 518 NE ARG A 42 6.232 13.974 0.597 1.00 0.00 N ATOM 519 CZ ARG A 42 5.826 14.780 1.539 1.00 0.00 C ATOM 520 NH1 ARG A 42 4.661 14.597 2.096 1.00 0.00 N ATOM 521 NH2 ARG A 42 6.586 15.770 1.923 1.00 0.00 N ATOM 0 H ARG A 42 6.031 9.577 -1.478 1.00 0.00 H new ATOM 0 HA ARG A 42 3.755 10.855 -0.221 1.00 0.00 H new ATOM 0 HB2 ARG A 42 5.084 11.314 -2.935 1.00 0.00 H new ATOM 0 HB3 ARG A 42 3.950 12.406 -2.166 1.00 0.00 H new ATOM 0 HG2 ARG A 42 6.659 11.571 -1.015 1.00 0.00 H new ATOM 0 HG3 ARG A 42 6.310 13.115 -1.768 1.00 0.00 H new ATOM 0 HD2 ARG A 42 4.331 13.182 0.062 1.00 0.00 H new ATOM 0 HD3 ARG A 42 5.371 12.053 0.908 1.00 0.00 H new ATOM 0 HE ARG A 42 7.143 14.116 0.161 1.00 0.00 H new ATOM 0 HH11 ARG A 42 4.068 13.824 1.795 1.00 0.00 H new ATOM 0 HH12 ARG A 42 4.343 15.227 2.833 1.00 0.00 H new ATOM 0 HH21 ARG A 42 7.497 15.913 1.486 1.00 0.00 H new ATOM 0 HH22 ARG A 42 6.269 16.400 2.659 1.00 0.00 H new ATOM 535 N ILE A 43 3.371 9.353 -3.144 1.00 0.00 N ATOM 536 CA ILE A 43 2.364 8.727 -4.029 1.00 0.00 C ATOM 537 C ILE A 43 2.009 7.340 -3.499 1.00 0.00 C ATOM 538 O ILE A 43 0.889 6.888 -3.615 1.00 0.00 O ATOM 539 CB ILE A 43 2.943 8.613 -5.440 1.00 0.00 C ATOM 540 CG1 ILE A 43 3.196 10.019 -5.996 1.00 0.00 C ATOM 541 CG2 ILE A 43 1.954 7.873 -6.343 1.00 0.00 C ATOM 542 CD1 ILE A 43 4.052 9.937 -7.264 1.00 0.00 C ATOM 0 H ILE A 43 4.326 9.341 -3.502 1.00 0.00 H new ATOM 0 HA ILE A 43 1.462 9.338 -4.054 1.00 0.00 H new ATOM 0 HB ILE A 43 3.881 8.059 -5.407 1.00 0.00 H new ATOM 0 HG12 ILE A 43 2.247 10.506 -6.219 1.00 0.00 H new ATOM 0 HG13 ILE A 43 3.700 10.630 -5.247 1.00 0.00 H new ATOM 0 HG21 ILE A 43 2.369 7.793 -7.348 1.00 0.00 H new ATOM 0 HG22 ILE A 43 1.774 6.875 -5.944 1.00 0.00 H new ATOM 0 HG23 ILE A 43 1.014 8.424 -6.381 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.226 10.941 -7.651 1.00 0.00 H new ATOM 0 HD12 ILE A 43 5.007 9.468 -7.028 1.00 0.00 H new ATOM 0 HD13 ILE A 43 3.532 9.343 -8.016 1.00 0.00 H new ATOM 554 N ALA A 44 2.957 6.657 -2.920 1.00 0.00 N ATOM 555 CA ALA A 44 2.672 5.296 -2.387 1.00 0.00 C ATOM 556 C ALA A 44 1.643 5.391 -1.252 1.00 0.00 C ATOM 557 O ALA A 44 0.598 4.773 -1.296 1.00 0.00 O ATOM 558 CB ALA A 44 3.981 4.670 -1.873 1.00 0.00 C ATOM 0 H ALA A 44 3.915 6.982 -2.793 1.00 0.00 H new ATOM 0 HA ALA A 44 2.262 4.667 -3.177 1.00 0.00 H new ATOM 0 HB1 ALA A 44 3.778 3.673 -1.481 1.00 0.00 H new ATOM 0 HB2 ALA A 44 4.697 4.600 -2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 44 4.396 5.293 -1.081 1.00 0.00 H new ATOM 564 N ILE A 45 1.933 6.157 -0.239 1.00 0.00 N ATOM 565 CA ILE A 45 0.974 6.288 0.896 1.00 0.00 C ATOM 566 C ILE A 45 -0.384 6.753 0.363 1.00 0.00 C ATOM 567 O ILE A 45 -1.422 6.332 0.832 1.00 0.00 O ATOM 568 CB ILE A 45 1.516 7.303 1.907 1.00 0.00 C ATOM 569 CG1 ILE A 45 2.777 6.729 2.568 1.00 0.00 C ATOM 570 CG2 ILE A 45 0.455 7.583 2.975 1.00 0.00 C ATOM 571 CD1 ILE A 45 3.446 7.796 3.437 1.00 0.00 C ATOM 0 H ILE A 45 2.792 6.699 -0.146 1.00 0.00 H new ATOM 0 HA ILE A 45 0.853 5.323 1.389 1.00 0.00 H new ATOM 0 HB ILE A 45 1.762 8.234 1.397 1.00 0.00 H new ATOM 0 HG12 ILE A 45 2.516 5.864 3.177 1.00 0.00 H new ATOM 0 HG13 ILE A 45 3.472 6.383 1.803 1.00 0.00 H new ATOM 0 HG21 ILE A 45 0.843 8.305 3.693 1.00 0.00 H new ATOM 0 HG22 ILE A 45 -0.440 7.987 2.502 1.00 0.00 H new ATOM 0 HG23 ILE A 45 0.205 6.656 3.492 1.00 0.00 H new ATOM 0 HD11 ILE A 45 4.340 7.379 3.902 1.00 0.00 H new ATOM 0 HD12 ILE A 45 3.723 8.649 2.817 1.00 0.00 H new ATOM 0 HD13 ILE A 45 2.752 8.121 4.212 1.00 0.00 H new ATOM 583 N THR A 46 -0.384 7.615 -0.617 1.00 0.00 N ATOM 584 CA THR A 46 -1.674 8.101 -1.185 1.00 0.00 C ATOM 585 C THR A 46 -2.513 6.893 -1.626 1.00 0.00 C ATOM 586 O THR A 46 -3.662 6.754 -1.262 1.00 0.00 O ATOM 587 CB THR A 46 -1.369 9.026 -2.385 1.00 0.00 C ATOM 588 OG1 THR A 46 -1.268 10.367 -1.926 1.00 0.00 O ATOM 589 CG2 THR A 46 -2.473 8.941 -3.449 1.00 0.00 C ATOM 0 H THR A 46 0.454 8.004 -1.049 1.00 0.00 H new ATOM 0 HA THR A 46 -2.237 8.662 -0.440 1.00 0.00 H new ATOM 0 HB THR A 46 -0.431 8.704 -2.836 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.329 10.581 -1.746 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.229 9.603 -4.280 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.550 7.916 -3.812 1.00 0.00 H new ATOM 0 HG23 THR A 46 -3.424 9.243 -3.011 1.00 0.00 H new ATOM 597 N GLU A 47 -1.942 6.035 -2.418 1.00 0.00 N ATOM 598 CA GLU A 47 -2.690 4.842 -2.911 1.00 0.00 C ATOM 599 C GLU A 47 -3.072 3.950 -1.733 1.00 0.00 C ATOM 600 O GLU A 47 -4.187 3.480 -1.628 1.00 0.00 O ATOM 601 CB GLU A 47 -1.797 4.043 -3.860 1.00 0.00 C ATOM 602 CG GLU A 47 -1.279 4.945 -4.982 1.00 0.00 C ATOM 603 CD GLU A 47 -2.369 5.132 -6.041 1.00 0.00 C ATOM 604 OE1 GLU A 47 -2.987 4.145 -6.406 1.00 0.00 O ATOM 605 OE2 GLU A 47 -2.567 6.257 -6.468 1.00 0.00 O ATOM 0 H GLU A 47 -0.980 6.107 -2.750 1.00 0.00 H new ATOM 0 HA GLU A 47 -3.590 5.173 -3.430 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -0.958 3.617 -3.310 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.357 3.209 -4.283 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -0.983 5.912 -4.576 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -0.391 4.504 -5.435 1.00 0.00 H new ATOM 612 N ALA A 48 -2.146 3.709 -0.854 1.00 0.00 N ATOM 613 CA ALA A 48 -2.440 2.834 0.320 1.00 0.00 C ATOM 614 C ALA A 48 -3.673 3.359 1.063 1.00 0.00 C ATOM 615 O ALA A 48 -4.497 2.599 1.528 1.00 0.00 O ATOM 616 CB ALA A 48 -1.238 2.831 1.267 1.00 0.00 C ATOM 0 H ALA A 48 -1.196 4.078 -0.893 1.00 0.00 H new ATOM 0 HA ALA A 48 -2.635 1.819 -0.028 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -1.452 2.193 2.124 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -0.362 2.452 0.741 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -1.043 3.847 1.611 1.00 0.00 H new ATOM 622 N ILE A 49 -3.805 4.651 1.184 1.00 0.00 N ATOM 623 CA ILE A 49 -4.986 5.211 1.904 1.00 0.00 C ATOM 624 C ILE A 49 -6.278 4.813 1.182 1.00 0.00 C ATOM 625 O ILE A 49 -7.254 4.450 1.804 1.00 0.00 O ATOM 626 CB ILE A 49 -4.866 6.739 1.975 1.00 0.00 C ATOM 627 CG1 ILE A 49 -3.772 7.098 2.982 1.00 0.00 C ATOM 628 CG2 ILE A 49 -6.194 7.354 2.434 1.00 0.00 C ATOM 629 CD1 ILE A 49 -3.410 8.578 2.842 1.00 0.00 C ATOM 0 H ILE A 49 -3.150 5.342 0.818 1.00 0.00 H new ATOM 0 HA ILE A 49 -5.016 4.808 2.916 1.00 0.00 H new ATOM 0 HB ILE A 49 -4.618 7.129 0.988 1.00 0.00 H new ATOM 0 HG12 ILE A 49 -4.115 6.892 3.996 1.00 0.00 H new ATOM 0 HG13 ILE A 49 -2.890 6.480 2.812 1.00 0.00 H new ATOM 0 HG21 ILE A 49 -6.096 8.439 2.480 1.00 0.00 H new ATOM 0 HG22 ILE A 49 -6.981 7.091 1.727 1.00 0.00 H new ATOM 0 HG23 ILE A 49 -6.451 6.970 3.421 1.00 0.00 H new ATOM 0 HD11 ILE A 49 -2.630 8.831 3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 49 -3.049 8.770 1.832 1.00 0.00 H new ATOM 0 HD13 ILE A 49 -4.293 9.188 3.034 1.00 0.00 H new ATOM 641 N GLN A 50 -6.299 4.876 -0.119 1.00 0.00 N ATOM 642 CA GLN A 50 -7.543 4.500 -0.851 1.00 0.00 C ATOM 643 C GLN A 50 -7.888 3.047 -0.532 1.00 0.00 C ATOM 644 O GLN A 50 -9.041 2.679 -0.427 1.00 0.00 O ATOM 645 CB GLN A 50 -7.327 4.654 -2.359 1.00 0.00 C ATOM 646 CG GLN A 50 -6.540 5.932 -2.632 1.00 0.00 C ATOM 647 CD GLN A 50 -6.557 6.228 -4.132 1.00 0.00 C ATOM 648 OE1 GLN A 50 -6.186 5.393 -4.932 1.00 0.00 O ATOM 649 NE2 GLN A 50 -6.977 7.391 -4.551 1.00 0.00 N ATOM 0 H GLN A 50 -5.517 5.169 -0.705 1.00 0.00 H new ATOM 0 HA GLN A 50 -8.359 5.152 -0.540 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.787 3.791 -2.750 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -8.288 4.689 -2.873 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -6.976 6.765 -2.081 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -5.513 5.821 -2.284 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -7.289 8.093 -3.880 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -6.993 7.598 -5.550 1.00 0.00 H new ATOM 658 N ALA A 51 -6.893 2.222 -0.366 1.00 0.00 N ATOM 659 CA ALA A 51 -7.163 0.796 -0.041 1.00 0.00 C ATOM 660 C ALA A 51 -7.856 0.729 1.318 1.00 0.00 C ATOM 661 O ALA A 51 -8.701 -0.110 1.555 1.00 0.00 O ATOM 662 CB ALA A 51 -5.844 0.016 0.012 1.00 0.00 C ATOM 0 H ALA A 51 -5.907 2.473 -0.441 1.00 0.00 H new ATOM 0 HA ALA A 51 -7.801 0.355 -0.807 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -6.048 -1.028 0.250 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.346 0.077 -0.956 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.199 0.444 0.779 1.00 0.00 H new ATOM 668 N ASN A 52 -7.505 1.615 2.212 1.00 0.00 N ATOM 669 CA ASN A 52 -8.144 1.611 3.554 1.00 0.00 C ATOM 670 C ASN A 52 -9.610 2.047 3.428 1.00 0.00 C ATOM 671 O ASN A 52 -10.473 1.552 4.123 1.00 0.00 O ATOM 672 CB ASN A 52 -7.383 2.573 4.477 1.00 0.00 C ATOM 673 CG ASN A 52 -6.167 1.860 5.081 1.00 0.00 C ATOM 674 OD1 ASN A 52 -6.264 0.724 5.502 1.00 0.00 O ATOM 675 ND2 ASN A 52 -5.023 2.483 5.145 1.00 0.00 N ATOM 0 H ASN A 52 -6.803 2.340 2.068 1.00 0.00 H new ATOM 0 HA ASN A 52 -8.111 0.607 3.976 1.00 0.00 H new ATOM 0 HB2 ASN A 52 -7.060 3.450 3.917 1.00 0.00 H new ATOM 0 HB3 ASN A 52 -8.041 2.926 5.271 1.00 0.00 H new ATOM 0 HD21 ASN A 52 -4.210 2.017 5.548 1.00 0.00 H new ATOM 0 HD22 ASN A 52 -4.941 3.436 4.792 1.00 0.00 H new ATOM 682 N ILE A 53 -9.903 2.960 2.540 1.00 0.00 N ATOM 683 CA ILE A 53 -11.319 3.401 2.376 1.00 0.00 C ATOM 684 C ILE A 53 -12.100 2.252 1.753 1.00 0.00 C ATOM 685 O ILE A 53 -13.260 2.035 2.045 1.00 0.00 O ATOM 686 CB ILE A 53 -11.392 4.625 1.456 1.00 0.00 C ATOM 687 CG1 ILE A 53 -10.424 5.701 1.948 1.00 0.00 C ATOM 688 CG2 ILE A 53 -12.817 5.189 1.464 1.00 0.00 C ATOM 689 CD1 ILE A 53 -10.506 6.920 1.026 1.00 0.00 C ATOM 0 H ILE A 53 -9.229 3.416 1.926 1.00 0.00 H new ATOM 0 HA ILE A 53 -11.738 3.672 3.345 1.00 0.00 H new ATOM 0 HB ILE A 53 -11.120 4.326 0.444 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -10.671 5.987 2.970 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -9.406 5.311 1.963 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -12.868 6.059 0.810 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -13.512 4.428 1.110 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -13.087 5.482 2.479 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -9.816 7.688 1.376 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -10.238 6.627 0.011 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -11.522 7.314 1.034 1.00 0.00 H new