USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 355 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 3 ASN :FLIP amide:sc= -1.91 F(o=-2.8,f=-1.9) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.0098) USER MOD Single : A 9 SER OG : rot 180:sc= 0.071 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= -2.58! USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.0171 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 37 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= -1.38 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= -0.12 X(o=-0.12,f=-0.0012) USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 TYR OH : rot 30:sc= -1.83! USER MOD Single : A 50 ASN : amide:sc= -0.129 K(o=-0.13,f=-2.4!) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 8.584 4.378 -2.975 1.00 0.00 N ATOM 24 CA VAL A 2 8.299 5.746 -3.493 1.00 0.00 C ATOM 25 C VAL A 2 8.110 6.707 -2.316 1.00 0.00 C ATOM 26 O VAL A 2 8.268 6.338 -1.170 1.00 0.00 O ATOM 27 CB VAL A 2 7.020 5.714 -4.327 1.00 0.00 C ATOM 28 CG1 VAL A 2 7.239 4.859 -5.575 1.00 0.00 C ATOM 29 CG2 VAL A 2 5.891 5.110 -3.489 1.00 0.00 C ATOM 0 HA VAL A 2 9.132 6.083 -4.110 1.00 0.00 H new ATOM 0 HB VAL A 2 6.756 6.728 -4.628 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.324 4.839 -6.167 1.00 0.00 H new ATOM 0 HG12 VAL A 2 8.047 5.284 -6.170 1.00 0.00 H new ATOM 0 HG13 VAL A 2 7.502 3.844 -5.279 1.00 0.00 H new ATOM 0 HG21 VAL A 2 4.974 5.084 -4.078 1.00 0.00 H new ATOM 0 HG22 VAL A 2 6.160 4.096 -3.192 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.733 5.719 -2.599 1.00 0.00 H new ATOM 39 N ASN A 3 7.765 7.936 -2.591 1.00 0.00 N ATOM 40 CA ASN A 3 7.559 8.920 -1.491 1.00 0.00 C ATOM 41 C ASN A 3 6.679 10.067 -1.993 1.00 0.00 C ATOM 42 O ASN A 3 6.812 11.197 -1.567 1.00 0.00 O ATOM 43 CB ASN A 3 8.911 9.471 -1.035 1.00 0.00 C ATOM 44 CG ASN A 3 9.582 8.465 -0.096 1.00 0.00 C ATOM 45 OD1 ASN A 3 8.889 7.932 0.873 1.00 0.00 O flip ATOM 46 ND2 ASN A 3 10.749 8.163 -0.247 1.00 0.00 N flip ATOM 0 H ASN A 3 7.617 8.301 -3.532 1.00 0.00 H new ATOM 0 HA ASN A 3 7.070 8.428 -0.650 1.00 0.00 H new ATOM 0 HB2 ASN A 3 9.549 9.660 -1.899 1.00 0.00 H new ATOM 0 HB3 ASN A 3 8.774 10.425 -0.525 1.00 0.00 H new ATOM 0 HD21 ASN A 3 11.290 8.580 -1.005 1.00 0.00 H new ATOM 0 HD22 ASN A 3 11.188 7.492 0.384 1.00 0.00 H new ATOM 53 N GLN A 4 5.781 9.785 -2.897 1.00 0.00 N ATOM 54 CA GLN A 4 4.891 10.856 -3.429 1.00 0.00 C ATOM 55 C GLN A 4 3.441 10.355 -3.434 1.00 0.00 C ATOM 56 O GLN A 4 2.994 9.730 -2.494 1.00 0.00 O ATOM 57 CB GLN A 4 5.326 11.208 -4.855 1.00 0.00 C ATOM 58 CG GLN A 4 6.817 11.549 -4.866 1.00 0.00 C ATOM 59 CD GLN A 4 7.172 12.242 -6.182 1.00 0.00 C ATOM 60 OE1 GLN A 4 7.165 11.624 -7.229 1.00 0.00 O ATOM 61 NE2 GLN A 4 7.486 13.510 -6.176 1.00 0.00 N ATOM 0 H GLN A 4 5.625 8.857 -3.291 1.00 0.00 H new ATOM 0 HA GLN A 4 4.961 11.744 -2.800 1.00 0.00 H new ATOM 0 HB2 GLN A 4 5.129 10.370 -5.524 1.00 0.00 H new ATOM 0 HB3 GLN A 4 4.746 12.054 -5.225 1.00 0.00 H new ATOM 0 HG2 GLN A 4 7.059 12.198 -4.024 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.409 10.641 -4.749 1.00 0.00 H new ATOM 0 HE21 GLN A 4 7.492 14.030 -5.298 1.00 0.00 H new ATOM 0 HE22 GLN A 4 7.725 13.980 -7.049 1.00 0.00 H new ATOM 70 N HIS A 5 2.701 10.620 -4.480 1.00 0.00 N ATOM 71 CA HIS A 5 1.287 10.151 -4.528 1.00 0.00 C ATOM 72 C HIS A 5 1.259 8.696 -4.998 1.00 0.00 C ATOM 73 O HIS A 5 2.135 8.250 -5.711 1.00 0.00 O ATOM 74 CB HIS A 5 0.492 11.027 -5.498 1.00 0.00 C ATOM 75 CG HIS A 5 0.584 12.460 -5.053 1.00 0.00 C ATOM 76 ND1 HIS A 5 1.148 13.430 -5.855 1.00 0.00 N ATOM 77 CD2 HIS A 5 0.194 13.066 -3.890 1.00 0.00 C ATOM 78 CE1 HIS A 5 1.087 14.579 -5.169 1.00 0.00 C ATOM 79 NE2 HIS A 5 0.512 14.406 -3.961 1.00 0.00 N ATOM 0 H HIS A 5 3.015 11.139 -5.300 1.00 0.00 H new ATOM 0 HA HIS A 5 0.839 10.221 -3.537 1.00 0.00 H new ATOM 0 HB2 HIS A 5 0.885 10.921 -6.509 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -0.550 10.708 -5.526 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -0.284 12.576 -3.055 1.00 0.00 H new ATOM 0 HE1 HIS A 5 1.453 15.526 -5.537 1.00 0.00 H new ATOM 0 HE2 HIS A 5 0.347 15.118 -3.249 1.00 0.00 H new ATOM 87 N LEU A 6 0.270 7.947 -4.595 1.00 0.00 N ATOM 88 CA LEU A 6 0.209 6.520 -5.013 1.00 0.00 C ATOM 89 C LEU A 6 -1.193 6.183 -5.521 1.00 0.00 C ATOM 90 O LEU A 6 -1.399 5.911 -6.687 1.00 0.00 O ATOM 91 CB LEU A 6 0.541 5.624 -3.815 1.00 0.00 C ATOM 92 CG LEU A 6 1.992 5.839 -3.371 1.00 0.00 C ATOM 93 CD1 LEU A 6 2.927 5.704 -4.575 1.00 0.00 C ATOM 94 CD2 LEU A 6 2.143 7.232 -2.753 1.00 0.00 C ATOM 0 H LEU A 6 -0.495 8.260 -3.997 1.00 0.00 H new ATOM 0 HA LEU A 6 0.931 6.352 -5.812 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -0.135 5.845 -2.989 1.00 0.00 H new ATOM 0 HB3 LEU A 6 0.387 4.578 -4.081 1.00 0.00 H new ATOM 0 HG LEU A 6 2.254 5.086 -2.627 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.957 5.858 -4.255 1.00 0.00 H new ATOM 0 HD12 LEU A 6 2.825 4.707 -5.005 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.665 6.451 -5.325 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.176 7.381 -2.439 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.876 7.988 -3.491 1.00 0.00 H new ATOM 0 HD23 LEU A 6 1.485 7.320 -1.889 1.00 0.00 H new ATOM 106 N CYS A 7 -2.151 6.188 -4.647 1.00 0.00 N ATOM 107 CA CYS A 7 -3.545 5.860 -5.061 1.00 0.00 C ATOM 108 C CYS A 7 -3.615 4.403 -5.533 1.00 0.00 C ATOM 109 O CYS A 7 -2.630 3.844 -5.972 1.00 0.00 O ATOM 110 CB CYS A 7 -3.970 6.793 -6.197 1.00 0.00 C ATOM 111 SG CYS A 7 -5.637 7.417 -5.868 1.00 0.00 S ATOM 0 H CYS A 7 -2.033 6.406 -3.657 1.00 0.00 H new ATOM 0 HA CYS A 7 -4.217 5.992 -4.213 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.269 7.623 -6.282 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.950 6.260 -7.147 1.00 0.00 H new ATOM 116 N GLY A 8 -4.779 3.797 -5.422 1.00 0.00 N ATOM 117 CA GLY A 8 -4.974 2.365 -5.840 1.00 0.00 C ATOM 118 C GLY A 8 -3.911 1.934 -6.851 1.00 0.00 C ATOM 119 O GLY A 8 -2.952 1.286 -6.497 1.00 0.00 O ATOM 0 H GLY A 8 -5.618 4.244 -5.052 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.929 1.718 -4.964 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -5.965 2.243 -6.276 1.00 0.00 H new ATOM 123 N SER A 9 -4.084 2.280 -8.101 1.00 0.00 N ATOM 124 CA SER A 9 -3.091 1.896 -9.156 1.00 0.00 C ATOM 125 C SER A 9 -1.690 1.771 -8.548 1.00 0.00 C ATOM 126 O SER A 9 -1.026 0.770 -8.708 1.00 0.00 O ATOM 127 CB SER A 9 -3.077 2.962 -10.249 1.00 0.00 C ATOM 128 OG SER A 9 -4.386 3.491 -10.404 1.00 0.00 O ATOM 0 H SER A 9 -4.880 2.819 -8.442 1.00 0.00 H new ATOM 0 HA SER A 9 -3.379 0.934 -9.580 1.00 0.00 H new ATOM 0 HB2 SER A 9 -2.379 3.758 -9.988 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.733 2.531 -11.189 1.00 0.00 H new ATOM 0 HG SER A 9 -4.381 4.177 -11.104 1.00 0.00 H new ATOM 134 N ASP A 10 -1.238 2.764 -7.829 1.00 0.00 N ATOM 135 CA ASP A 10 0.111 2.656 -7.204 1.00 0.00 C ATOM 136 C ASP A 10 -0.023 1.893 -5.883 1.00 0.00 C ATOM 137 O ASP A 10 0.836 1.118 -5.510 1.00 0.00 O ATOM 138 CB ASP A 10 0.681 4.050 -6.948 1.00 0.00 C ATOM 139 CG ASP A 10 2.157 4.070 -7.346 1.00 0.00 C ATOM 140 OD1 ASP A 10 2.909 3.281 -6.798 1.00 0.00 O ATOM 141 OD2 ASP A 10 2.512 4.876 -8.190 1.00 0.00 O ATOM 0 H ASP A 10 -1.738 3.635 -7.649 1.00 0.00 H new ATOM 0 HA ASP A 10 0.788 2.124 -7.872 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.127 4.793 -7.521 1.00 0.00 H new ATOM 0 HB3 ASP A 10 0.572 4.313 -5.896 1.00 0.00 H new ATOM 146 N LEU A 11 -1.110 2.091 -5.185 1.00 0.00 N ATOM 147 CA LEU A 11 -1.330 1.363 -3.899 1.00 0.00 C ATOM 148 C LEU A 11 -1.392 -0.135 -4.191 1.00 0.00 C ATOM 149 O LEU A 11 -0.671 -0.932 -3.625 1.00 0.00 O ATOM 150 CB LEU A 11 -2.677 1.791 -3.302 1.00 0.00 C ATOM 151 CG LEU A 11 -2.489 2.945 -2.319 1.00 0.00 C ATOM 152 CD1 LEU A 11 -1.921 2.411 -1.008 1.00 0.00 C ATOM 153 CD2 LEU A 11 -1.526 3.969 -2.914 1.00 0.00 C ATOM 0 H LEU A 11 -1.860 2.729 -5.451 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.521 1.588 -3.204 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.355 2.093 -4.100 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.140 0.945 -2.794 1.00 0.00 H new ATOM 0 HG LEU A 11 -3.451 3.420 -2.129 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.787 3.235 -0.307 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -2.611 1.682 -0.583 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -0.959 1.934 -1.196 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -1.392 4.793 -2.213 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.563 3.495 -3.105 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.934 4.352 -3.849 1.00 0.00 H new ATOM 165 N VAL A 12 -2.275 -0.506 -5.072 1.00 0.00 N ATOM 166 CA VAL A 12 -2.452 -1.933 -5.438 1.00 0.00 C ATOM 167 C VAL A 12 -1.240 -2.423 -6.251 1.00 0.00 C ATOM 168 O VAL A 12 -0.564 -3.357 -5.867 1.00 0.00 O ATOM 169 CB VAL A 12 -3.761 -2.041 -6.248 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.602 -2.973 -7.447 1.00 0.00 C ATOM 171 CG2 VAL A 12 -4.873 -2.573 -5.343 1.00 0.00 C ATOM 0 H VAL A 12 -2.895 0.137 -5.564 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.516 -2.564 -4.551 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.013 -1.047 -6.619 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.543 -3.025 -7.994 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.821 -2.591 -8.104 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.329 -3.969 -7.100 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.799 -2.651 -5.912 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.595 -3.557 -4.966 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.018 -1.891 -4.505 1.00 0.00 H new ATOM 181 N GLU A 13 -0.966 -1.810 -7.373 1.00 0.00 N ATOM 182 CA GLU A 13 0.195 -2.259 -8.201 1.00 0.00 C ATOM 183 C GLU A 13 1.427 -2.446 -7.309 1.00 0.00 C ATOM 184 O GLU A 13 2.307 -3.231 -7.607 1.00 0.00 O ATOM 185 CB GLU A 13 0.492 -1.219 -9.284 1.00 0.00 C ATOM 186 CG GLU A 13 1.398 -1.834 -10.351 1.00 0.00 C ATOM 187 CD GLU A 13 0.577 -2.117 -11.612 1.00 0.00 C ATOM 188 OE1 GLU A 13 -0.351 -1.368 -11.870 1.00 0.00 O ATOM 189 OE2 GLU A 13 0.890 -3.078 -12.295 1.00 0.00 O ATOM 0 H GLU A 13 -1.492 -1.022 -7.751 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.050 -3.209 -8.675 1.00 0.00 H new ATOM 0 HB2 GLU A 13 -0.438 -0.875 -9.737 1.00 0.00 H new ATOM 0 HB3 GLU A 13 0.974 -0.347 -8.842 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.219 -1.155 -10.583 1.00 0.00 H new ATOM 0 HG3 GLU A 13 1.843 -2.757 -9.978 1.00 0.00 H new ATOM 196 N ALA A 14 1.491 -1.747 -6.208 1.00 0.00 N ATOM 197 CA ALA A 14 2.658 -1.902 -5.297 1.00 0.00 C ATOM 198 C ALA A 14 2.339 -3.006 -4.297 1.00 0.00 C ATOM 199 O ALA A 14 3.017 -4.004 -4.255 1.00 0.00 O ATOM 200 CB ALA A 14 2.932 -0.589 -4.560 1.00 0.00 C ATOM 0 H ALA A 14 0.786 -1.077 -5.901 1.00 0.00 H new ATOM 0 HA ALA A 14 3.547 -2.161 -5.871 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.788 -0.716 -3.897 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.147 0.197 -5.284 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.056 -0.312 -3.973 1.00 0.00 H new ATOM 206 N LEU A 15 1.292 -2.849 -3.517 1.00 0.00 N ATOM 207 CA LEU A 15 0.903 -3.921 -2.547 1.00 0.00 C ATOM 208 C LEU A 15 1.145 -5.267 -3.224 1.00 0.00 C ATOM 209 O LEU A 15 1.509 -6.246 -2.604 1.00 0.00 O ATOM 210 CB LEU A 15 -0.586 -3.781 -2.206 1.00 0.00 C ATOM 211 CG LEU A 15 -0.750 -3.045 -0.877 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.142 -1.593 -1.146 1.00 0.00 C ATOM 213 CD2 LEU A 15 -1.852 -3.718 -0.056 1.00 0.00 C ATOM 0 H LEU A 15 0.692 -2.024 -3.512 1.00 0.00 H new ATOM 0 HA LEU A 15 1.486 -3.842 -1.629 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.100 -3.237 -2.999 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.048 -4.766 -2.145 1.00 0.00 H new ATOM 0 HG LEU A 15 0.190 -3.076 -0.326 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.259 -1.066 -0.199 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.364 -1.109 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.083 -1.566 -1.695 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.970 -3.194 0.893 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.791 -3.683 -0.609 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -1.581 -4.757 0.134 1.00 0.00 H new ATOM 225 N TYR A 16 0.977 -5.290 -4.518 1.00 0.00 N ATOM 226 CA TYR A 16 1.227 -6.523 -5.296 1.00 0.00 C ATOM 227 C TYR A 16 2.743 -6.754 -5.326 1.00 0.00 C ATOM 228 O TYR A 16 3.234 -7.784 -4.910 1.00 0.00 O ATOM 229 CB TYR A 16 0.677 -6.319 -6.720 1.00 0.00 C ATOM 230 CG TYR A 16 1.582 -6.967 -7.743 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.676 -8.360 -7.804 1.00 0.00 C ATOM 232 CD2 TYR A 16 2.326 -6.172 -8.625 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.514 -8.966 -8.749 1.00 0.00 C ATOM 234 CE2 TYR A 16 3.165 -6.776 -9.570 1.00 0.00 C ATOM 235 CZ TYR A 16 3.258 -8.173 -9.633 1.00 0.00 C ATOM 236 OH TYR A 16 4.084 -8.769 -10.563 1.00 0.00 O ATOM 0 H TYR A 16 0.672 -4.490 -5.072 1.00 0.00 H new ATOM 0 HA TYR A 16 0.736 -7.389 -4.852 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.324 -6.744 -6.792 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.587 -5.253 -6.931 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.102 -8.970 -7.122 1.00 0.00 H new ATOM 0 HD2 TYR A 16 2.253 -5.096 -8.576 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.587 -10.043 -8.796 1.00 0.00 H new ATOM 0 HE2 TYR A 16 3.740 -6.165 -10.250 1.00 0.00 H new ATOM 0 HH TYR A 16 4.527 -8.078 -11.098 1.00 0.00 H new ATOM 246 N LEU A 17 3.487 -5.789 -5.805 1.00 0.00 N ATOM 247 CA LEU A 17 4.971 -5.951 -5.847 1.00 0.00 C ATOM 248 C LEU A 17 5.508 -5.928 -4.414 1.00 0.00 C ATOM 249 O LEU A 17 6.614 -6.346 -4.144 1.00 0.00 O ATOM 250 CB LEU A 17 5.595 -4.808 -6.653 1.00 0.00 C ATOM 251 CG LEU A 17 7.099 -4.732 -6.369 1.00 0.00 C ATOM 252 CD1 LEU A 17 7.790 -5.980 -6.924 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.684 -3.487 -7.039 1.00 0.00 C ATOM 0 H LEU A 17 3.134 -4.903 -6.166 1.00 0.00 H new ATOM 0 HA LEU A 17 5.227 -6.897 -6.324 1.00 0.00 H new ATOM 0 HB2 LEU A 17 5.424 -4.967 -7.718 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.118 -3.864 -6.391 1.00 0.00 H new ATOM 0 HG LEU A 17 7.260 -4.676 -5.292 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.860 -5.924 -6.721 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.376 -6.868 -6.446 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.627 -6.038 -8.000 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.754 -3.434 -6.837 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.521 -3.542 -8.115 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.195 -2.597 -6.643 1.00 0.00 H new ATOM 265 N VAL A 18 4.722 -5.438 -3.501 1.00 0.00 N ATOM 266 CA VAL A 18 5.158 -5.377 -2.085 1.00 0.00 C ATOM 267 C VAL A 18 5.139 -6.782 -1.498 1.00 0.00 C ATOM 268 O VAL A 18 6.036 -7.191 -0.788 1.00 0.00 O ATOM 269 CB VAL A 18 4.187 -4.484 -1.320 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.616 -4.385 0.138 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.181 -3.092 -1.947 1.00 0.00 C ATOM 0 H VAL A 18 3.786 -5.074 -3.679 1.00 0.00 H new ATOM 0 HA VAL A 18 6.167 -4.972 -2.012 1.00 0.00 H new ATOM 0 HB VAL A 18 3.186 -4.912 -1.369 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.919 -3.746 0.680 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.619 -5.379 0.585 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.618 -3.959 0.194 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.488 -2.451 -1.403 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.183 -2.667 -1.898 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.867 -3.163 -2.988 1.00 0.00 H new ATOM 281 N CYS A 19 4.118 -7.520 -1.799 1.00 0.00 N ATOM 282 CA CYS A 19 4.013 -8.910 -1.276 1.00 0.00 C ATOM 283 C CYS A 19 4.343 -9.897 -2.396 1.00 0.00 C ATOM 284 O CYS A 19 5.171 -10.773 -2.241 1.00 0.00 O ATOM 285 CB CYS A 19 2.589 -9.154 -0.777 1.00 0.00 C ATOM 286 SG CYS A 19 2.130 -7.840 0.380 1.00 0.00 S ATOM 0 H CYS A 19 3.342 -7.222 -2.390 1.00 0.00 H new ATOM 0 HA CYS A 19 4.714 -9.050 -0.453 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.895 -9.174 -1.617 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.524 -10.125 -0.287 1.00 0.00 H new ATOM 291 N GLY A 20 3.705 -9.760 -3.527 1.00 0.00 N ATOM 292 CA GLY A 20 3.985 -10.687 -4.660 1.00 0.00 C ATOM 293 C GLY A 20 2.667 -11.175 -5.259 1.00 0.00 C ATOM 294 O GLY A 20 2.304 -10.810 -6.360 1.00 0.00 O ATOM 0 H GLY A 20 3.002 -9.046 -3.715 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.576 -10.179 -5.422 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.574 -11.535 -4.312 1.00 0.00 H new ATOM 298 N GLU A 21 1.944 -12.000 -4.550 1.00 0.00 N ATOM 299 CA GLU A 21 0.652 -12.505 -5.093 1.00 0.00 C ATOM 300 C GLU A 21 0.093 -13.595 -4.176 1.00 0.00 C ATOM 301 O GLU A 21 -0.272 -14.665 -4.621 1.00 0.00 O ATOM 302 CB GLU A 21 0.887 -13.090 -6.488 1.00 0.00 C ATOM 303 CG GLU A 21 2.180 -13.909 -6.488 1.00 0.00 C ATOM 304 CD GLU A 21 3.122 -13.379 -7.571 1.00 0.00 C ATOM 305 OE1 GLU A 21 2.658 -13.162 -8.678 1.00 0.00 O ATOM 306 OE2 GLU A 21 4.293 -13.200 -7.274 1.00 0.00 O ATOM 0 H GLU A 21 2.192 -12.344 -3.622 1.00 0.00 H new ATOM 0 HA GLU A 21 -0.061 -11.683 -5.150 1.00 0.00 H new ATOM 0 HB2 GLU A 21 0.045 -13.720 -6.776 1.00 0.00 H new ATOM 0 HB3 GLU A 21 0.952 -12.288 -7.224 1.00 0.00 H new ATOM 0 HG2 GLU A 21 2.661 -13.848 -5.512 1.00 0.00 H new ATOM 0 HG3 GLU A 21 1.957 -14.960 -6.669 1.00 0.00 H new ATOM 313 N ARG A 22 0.019 -13.336 -2.899 1.00 0.00 N ATOM 314 CA ARG A 22 -0.523 -14.362 -1.969 1.00 0.00 C ATOM 315 C ARG A 22 -1.951 -13.984 -1.574 1.00 0.00 C ATOM 316 O ARG A 22 -2.637 -14.729 -0.901 1.00 0.00 O ATOM 317 CB ARG A 22 0.352 -14.431 -0.719 1.00 0.00 C ATOM 318 CG ARG A 22 0.976 -15.825 -0.615 1.00 0.00 C ATOM 319 CD ARG A 22 2.481 -15.733 -0.866 1.00 0.00 C ATOM 320 NE ARG A 22 3.169 -15.318 0.385 1.00 0.00 N ATOM 321 CZ ARG A 22 4.453 -15.082 0.377 1.00 0.00 C ATOM 322 NH1 ARG A 22 5.243 -15.792 -0.381 1.00 0.00 N ATOM 323 NH2 ARG A 22 4.945 -14.135 1.126 1.00 0.00 N ATOM 0 H ARG A 22 0.310 -12.461 -2.462 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.527 -15.335 -2.461 1.00 0.00 H new ATOM 0 HB2 ARG A 22 1.134 -13.673 -0.766 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.244 -14.220 0.169 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.787 -16.246 0.372 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.516 -16.495 -1.341 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.864 -16.697 -1.201 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.685 -15.015 -1.661 1.00 0.00 H new ATOM 0 HE ARG A 22 2.638 -15.218 1.250 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.857 -16.532 -0.968 1.00 0.00 H new ATOM 0 HH12 ARG A 22 6.246 -15.607 -0.387 1.00 0.00 H new ATOM 0 HH21 ARG A 22 4.327 -13.579 1.717 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.948 -13.950 1.121 1.00 0.00 H new ATOM 337 N GLY A 23 -2.409 -12.836 -1.992 1.00 0.00 N ATOM 338 CA GLY A 23 -3.796 -12.417 -1.645 1.00 0.00 C ATOM 339 C GLY A 23 -3.758 -11.278 -0.625 1.00 0.00 C ATOM 340 O GLY A 23 -4.095 -11.457 0.529 1.00 0.00 O ATOM 0 H GLY A 23 -1.883 -12.171 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.323 -12.095 -2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.349 -13.263 -1.237 1.00 0.00 H new ATOM 344 N PHE A 24 -3.356 -10.103 -1.038 1.00 0.00 N ATOM 345 CA PHE A 24 -3.309 -8.960 -0.082 1.00 0.00 C ATOM 346 C PHE A 24 -4.720 -8.393 0.100 1.00 0.00 C ATOM 347 O PHE A 24 -5.582 -8.571 -0.736 1.00 0.00 O ATOM 348 CB PHE A 24 -2.378 -7.866 -0.622 1.00 0.00 C ATOM 349 CG PHE A 24 -2.814 -7.460 -2.011 1.00 0.00 C ATOM 350 CD1 PHE A 24 -3.836 -6.514 -2.177 1.00 0.00 C ATOM 351 CD2 PHE A 24 -2.197 -8.027 -3.135 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.241 -6.139 -3.464 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.602 -7.651 -4.422 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.624 -6.707 -4.586 1.00 0.00 C ATOM 0 H PHE A 24 -3.060 -9.888 -1.990 1.00 0.00 H new ATOM 0 HA PHE A 24 -2.929 -9.308 0.879 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.395 -7.001 0.041 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.351 -8.229 -0.645 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.311 -6.075 -1.312 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -1.409 -8.754 -3.008 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.029 -5.412 -3.592 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -2.127 -8.089 -5.287 1.00 0.00 H new ATOM 0 HZ PHE A 24 -3.936 -6.417 -5.578 1.00 0.00 H new ATOM 364 N PHE A 25 -4.964 -7.714 1.189 1.00 0.00 N ATOM 365 CA PHE A 25 -6.321 -7.139 1.422 1.00 0.00 C ATOM 366 C PHE A 25 -6.468 -5.840 0.630 1.00 0.00 C ATOM 367 O PHE A 25 -6.876 -5.840 -0.514 1.00 0.00 O ATOM 368 CB PHE A 25 -6.512 -6.855 2.915 1.00 0.00 C ATOM 369 CG PHE A 25 -6.499 -8.154 3.687 1.00 0.00 C ATOM 370 CD1 PHE A 25 -7.571 -9.050 3.577 1.00 0.00 C ATOM 371 CD2 PHE A 25 -5.412 -8.460 4.516 1.00 0.00 C ATOM 372 CE1 PHE A 25 -7.554 -10.253 4.298 1.00 0.00 C ATOM 373 CE2 PHE A 25 -5.396 -9.661 5.236 1.00 0.00 C ATOM 374 CZ PHE A 25 -6.466 -10.557 5.128 1.00 0.00 C ATOM 0 H PHE A 25 -4.283 -7.533 1.927 1.00 0.00 H new ATOM 0 HA PHE A 25 -7.077 -7.852 1.092 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.719 -6.199 3.275 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -7.455 -6.333 3.078 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -8.409 -8.814 2.938 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -4.586 -7.769 4.600 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -8.379 -10.945 4.214 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -4.558 -9.896 5.875 1.00 0.00 H new ATOM 0 HZ PHE A 25 -6.453 -11.483 5.684 1.00 0.00 H new ATOM 384 N TYR A 26 -6.138 -4.732 1.230 1.00 0.00 N ATOM 385 CA TYR A 26 -6.252 -3.429 0.514 1.00 0.00 C ATOM 386 C TYR A 26 -7.719 -3.181 0.141 1.00 0.00 C ATOM 387 O TYR A 26 -8.035 -2.319 -0.655 1.00 0.00 O ATOM 388 CB TYR A 26 -5.384 -3.473 -0.752 1.00 0.00 C ATOM 389 CG TYR A 26 -5.698 -2.287 -1.629 1.00 0.00 C ATOM 390 CD1 TYR A 26 -5.158 -1.030 -1.331 1.00 0.00 C ATOM 391 CD2 TYR A 26 -6.539 -2.444 -2.738 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.460 0.071 -2.140 1.00 0.00 C ATOM 393 CE2 TYR A 26 -6.844 -1.343 -3.545 1.00 0.00 C ATOM 394 CZ TYR A 26 -6.306 -0.084 -3.249 1.00 0.00 C ATOM 395 OH TYR A 26 -6.614 1.001 -4.042 1.00 0.00 O ATOM 0 H TYR A 26 -5.793 -4.671 2.188 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.908 -2.619 1.157 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.328 -3.467 -0.480 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.567 -4.399 -1.297 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -4.508 -0.910 -0.477 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -6.952 -3.415 -2.970 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -5.042 1.040 -1.911 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -7.495 -1.464 -4.398 1.00 0.00 H new ATOM 0 HH TYR A 26 -7.210 0.718 -4.766 1.00 0.00 H new ATOM 405 N THR A 27 -8.620 -3.929 0.715 1.00 0.00 N ATOM 406 CA THR A 27 -10.061 -3.734 0.392 1.00 0.00 C ATOM 407 C THR A 27 -10.816 -3.288 1.644 1.00 0.00 C ATOM 408 O THR A 27 -11.251 -4.098 2.438 1.00 0.00 O ATOM 409 CB THR A 27 -10.646 -5.054 -0.109 1.00 0.00 C ATOM 410 OG1 THR A 27 -12.064 -5.009 -0.005 1.00 0.00 O ATOM 411 CG2 THR A 27 -10.104 -6.203 0.742 1.00 0.00 C ATOM 0 H THR A 27 -8.421 -4.665 1.392 1.00 0.00 H new ATOM 0 HA THR A 27 -10.160 -2.969 -0.378 1.00 0.00 H new ATOM 0 HB THR A 27 -10.364 -5.211 -1.150 1.00 0.00 H new ATOM 0 HG1 THR A 27 -12.443 -5.854 -0.327 1.00 0.00 H new ATOM 0 HG21 THR A 27 -10.520 -7.146 0.387 1.00 0.00 H new ATOM 0 HG22 THR A 27 -9.017 -6.233 0.663 1.00 0.00 H new ATOM 0 HG23 THR A 27 -10.388 -6.050 1.783 1.00 0.00 H new ATOM 419 N ASP A 28 -10.976 -2.006 1.826 1.00 0.00 N ATOM 420 CA ASP A 28 -11.705 -1.506 3.025 1.00 0.00 C ATOM 421 C ASP A 28 -11.627 0.019 3.068 1.00 0.00 C ATOM 422 O ASP A 28 -12.511 0.687 3.565 1.00 0.00 O ATOM 423 CB ASP A 28 -11.068 -2.086 4.291 1.00 0.00 C ATOM 424 CG ASP A 28 -9.573 -1.767 4.302 1.00 0.00 C ATOM 425 OD1 ASP A 28 -8.912 -2.087 3.328 1.00 0.00 O ATOM 426 OD2 ASP A 28 -9.114 -1.208 5.285 1.00 0.00 O ATOM 0 H ASP A 28 -10.633 -1.282 1.195 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.749 -1.816 2.970 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -11.547 -1.667 5.176 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -11.221 -3.165 4.326 1.00 0.00 H new ATOM 431 N LYS A 29 -10.566 0.570 2.556 1.00 0.00 N ATOM 432 CA LYS A 29 -10.408 2.050 2.565 1.00 0.00 C ATOM 433 C LYS A 29 -9.987 2.508 3.950 1.00 0.00 C ATOM 434 O LYS A 29 -9.360 1.784 4.697 1.00 0.00 O ATOM 435 CB LYS A 29 -11.721 2.734 2.203 1.00 0.00 C ATOM 436 CG LYS A 29 -12.455 1.917 1.139 1.00 0.00 C ATOM 437 CD LYS A 29 -13.026 2.860 0.077 1.00 0.00 C ATOM 438 CE LYS A 29 -12.277 2.661 -1.243 1.00 0.00 C ATOM 439 NZ LYS A 29 -12.470 3.859 -2.109 1.00 0.00 N ATOM 0 H LYS A 29 -9.795 0.056 2.128 1.00 0.00 H new ATOM 0 HA LYS A 29 -9.649 2.318 1.830 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -12.345 2.836 3.091 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -11.527 3.740 1.832 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -11.772 1.203 0.678 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -13.258 1.340 1.598 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -14.089 2.665 -0.063 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -12.933 3.895 0.407 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.215 2.505 -1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.644 1.769 -1.751 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.961 3.724 -3.006 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -13.484 3.988 -2.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -12.100 4.701 -1.624 1.00 0.00 H new ATOM 453 N GLY A 30 -10.303 3.723 4.281 1.00 0.00 N ATOM 454 CA GLY A 30 -9.897 4.257 5.606 1.00 0.00 C ATOM 455 C GLY A 30 -8.373 4.286 5.645 1.00 0.00 C ATOM 456 O GLY A 30 -7.762 4.413 6.687 1.00 0.00 O ATOM 0 H GLY A 30 -10.825 4.371 3.692 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.303 5.257 5.756 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -10.289 3.631 6.407 1.00 0.00 H new ATOM 460 N ILE A 31 -7.759 4.159 4.498 1.00 0.00 N ATOM 461 CA ILE A 31 -6.271 4.168 4.437 1.00 0.00 C ATOM 462 C ILE A 31 -5.831 4.656 3.049 1.00 0.00 C ATOM 463 O ILE A 31 -4.849 5.360 2.914 1.00 0.00 O ATOM 464 CB ILE A 31 -5.750 2.744 4.729 1.00 0.00 C ATOM 465 CG1 ILE A 31 -5.160 2.716 6.140 1.00 0.00 C ATOM 466 CG2 ILE A 31 -4.666 2.323 3.726 1.00 0.00 C ATOM 467 CD1 ILE A 31 -5.927 1.707 6.997 1.00 0.00 C ATOM 0 H ILE A 31 -8.227 4.049 3.599 1.00 0.00 H new ATOM 0 HA ILE A 31 -5.855 4.844 5.184 1.00 0.00 H new ATOM 0 HB ILE A 31 -6.584 2.048 4.640 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -4.105 2.445 6.099 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -5.217 3.708 6.589 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -4.323 1.316 3.962 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.078 2.339 2.717 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -3.826 3.016 3.786 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -5.505 1.688 8.002 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -6.976 1.997 7.049 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -5.847 0.716 6.551 1.00 0.00 H new ATOM 479 N VAL A 32 -6.556 4.305 2.020 1.00 0.00 N ATOM 480 CA VAL A 32 -6.181 4.767 0.658 1.00 0.00 C ATOM 481 C VAL A 32 -6.460 6.265 0.559 1.00 0.00 C ATOM 482 O VAL A 32 -6.019 6.934 -0.354 1.00 0.00 O ATOM 483 CB VAL A 32 -7.018 4.024 -0.386 1.00 0.00 C ATOM 484 CG1 VAL A 32 -6.760 4.623 -1.770 1.00 0.00 C ATOM 485 CG2 VAL A 32 -6.631 2.544 -0.393 1.00 0.00 C ATOM 0 H VAL A 32 -7.390 3.719 2.067 1.00 0.00 H new ATOM 0 HA VAL A 32 -5.125 4.568 0.476 1.00 0.00 H new ATOM 0 HB VAL A 32 -8.075 4.123 -0.138 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -7.356 4.093 -2.513 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -7.037 5.677 -1.767 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -5.703 4.526 -2.017 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -7.227 2.015 -1.137 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -5.574 2.446 -0.639 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -6.816 2.115 0.592 1.00 0.00 H new ATOM 495 N GLU A 33 -7.195 6.796 1.499 1.00 0.00 N ATOM 496 CA GLU A 33 -7.507 8.247 1.467 1.00 0.00 C ATOM 497 C GLU A 33 -6.296 9.038 1.961 1.00 0.00 C ATOM 498 O GLU A 33 -6.222 10.241 1.806 1.00 0.00 O ATOM 499 CB GLU A 33 -8.706 8.533 2.373 1.00 0.00 C ATOM 500 CG GLU A 33 -9.528 9.681 1.786 1.00 0.00 C ATOM 501 CD GLU A 33 -10.693 10.009 2.722 1.00 0.00 C ATOM 502 OE1 GLU A 33 -10.956 9.213 3.609 1.00 0.00 O ATOM 503 OE2 GLU A 33 -11.301 11.050 2.537 1.00 0.00 O ATOM 0 H GLU A 33 -7.592 6.284 2.287 1.00 0.00 H new ATOM 0 HA GLU A 33 -7.745 8.544 0.446 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -9.324 7.640 2.468 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -8.364 8.792 3.375 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -8.898 10.560 1.651 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -9.906 9.405 0.802 1.00 0.00 H new ATOM 510 N GLN A 34 -5.346 8.373 2.558 1.00 0.00 N ATOM 511 CA GLN A 34 -4.141 9.089 3.064 1.00 0.00 C ATOM 512 C GLN A 34 -2.917 8.677 2.245 1.00 0.00 C ATOM 513 O GLN A 34 -1.843 9.222 2.403 1.00 0.00 O ATOM 514 CB GLN A 34 -3.913 8.729 4.534 1.00 0.00 C ATOM 515 CG GLN A 34 -3.615 7.233 4.654 1.00 0.00 C ATOM 516 CD GLN A 34 -3.005 6.941 6.026 1.00 0.00 C ATOM 517 OE1 GLN A 34 -3.412 7.508 7.020 1.00 0.00 O ATOM 518 NE2 GLN A 34 -2.036 6.071 6.121 1.00 0.00 N ATOM 0 H GLN A 34 -5.352 7.366 2.717 1.00 0.00 H new ATOM 0 HA GLN A 34 -4.295 10.164 2.971 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -3.083 9.309 4.937 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.795 8.983 5.122 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -4.531 6.657 4.522 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.928 6.924 3.866 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -1.694 5.595 5.286 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -1.621 5.867 7.030 1.00 0.00 H new ATOM 527 N CYS A 35 -3.065 7.719 1.372 1.00 0.00 N ATOM 528 CA CYS A 35 -1.903 7.279 0.549 1.00 0.00 C ATOM 529 C CYS A 35 -2.101 7.734 -0.898 1.00 0.00 C ATOM 530 O CYS A 35 -1.186 7.710 -1.697 1.00 0.00 O ATOM 531 CB CYS A 35 -1.791 5.755 0.597 1.00 0.00 C ATOM 532 SG CYS A 35 -1.077 5.252 2.184 1.00 0.00 S ATOM 0 H CYS A 35 -3.938 7.223 1.193 1.00 0.00 H new ATOM 0 HA CYS A 35 -0.989 7.721 0.945 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.775 5.303 0.469 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -1.168 5.399 -0.223 1.00 0.00 H new ATOM 537 N CYS A 36 -3.287 8.155 -1.241 1.00 0.00 N ATOM 538 CA CYS A 36 -3.542 8.617 -2.634 1.00 0.00 C ATOM 539 C CYS A 36 -3.352 10.133 -2.701 1.00 0.00 C ATOM 540 O CYS A 36 -2.563 10.639 -3.475 1.00 0.00 O ATOM 541 CB CYS A 36 -4.975 8.265 -3.037 1.00 0.00 C ATOM 542 SG CYS A 36 -5.345 9.001 -4.649 1.00 0.00 S ATOM 0 H CYS A 36 -4.092 8.199 -0.616 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.846 8.128 -3.315 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -5.096 7.183 -3.083 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -5.676 8.633 -2.288 1.00 0.00 H new ATOM 547 N THR A 37 -4.066 10.861 -1.887 1.00 0.00 N ATOM 548 CA THR A 37 -3.929 12.344 -1.891 1.00 0.00 C ATOM 549 C THR A 37 -2.620 12.733 -1.205 1.00 0.00 C ATOM 550 O THR A 37 -2.096 13.810 -1.407 1.00 0.00 O ATOM 551 CB THR A 37 -5.101 12.963 -1.128 1.00 0.00 C ATOM 552 OG1 THR A 37 -4.927 14.371 -1.059 1.00 0.00 O ATOM 553 CG2 THR A 37 -5.152 12.380 0.286 1.00 0.00 C ATOM 0 H THR A 37 -4.740 10.491 -1.217 1.00 0.00 H new ATOM 0 HA THR A 37 -3.927 12.708 -2.919 1.00 0.00 H new ATOM 0 HB THR A 37 -6.034 12.739 -1.645 1.00 0.00 H new ATOM 0 HG1 THR A 37 -5.678 14.770 -0.572 1.00 0.00 H new ATOM 0 HG21 THR A 37 -5.987 12.820 0.831 1.00 0.00 H new ATOM 0 HG22 THR A 37 -5.285 11.300 0.230 1.00 0.00 H new ATOM 0 HG23 THR A 37 -4.221 12.604 0.806 1.00 0.00 H new ATOM 561 N SER A 38 -2.089 11.862 -0.389 1.00 0.00 N ATOM 562 CA SER A 38 -0.816 12.179 0.314 1.00 0.00 C ATOM 563 C SER A 38 0.212 11.081 0.029 1.00 0.00 C ATOM 564 O SER A 38 0.164 10.423 -0.991 1.00 0.00 O ATOM 565 CB SER A 38 -1.070 12.262 1.821 1.00 0.00 C ATOM 566 OG SER A 38 -2.471 12.326 2.059 1.00 0.00 O ATOM 0 H SER A 38 -2.483 10.945 -0.180 1.00 0.00 H new ATOM 0 HA SER A 38 -0.434 13.136 -0.042 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.644 11.393 2.322 1.00 0.00 H new ATOM 0 HB3 SER A 38 -0.578 13.142 2.236 1.00 0.00 H new ATOM 0 HG SER A 38 -2.637 12.377 3.023 1.00 0.00 H new ATOM 572 N ILE A 39 1.142 10.879 0.923 1.00 0.00 N ATOM 573 CA ILE A 39 2.174 9.823 0.705 1.00 0.00 C ATOM 574 C ILE A 39 1.827 8.593 1.549 1.00 0.00 C ATOM 575 O ILE A 39 1.138 8.688 2.545 1.00 0.00 O ATOM 576 CB ILE A 39 3.553 10.354 1.116 1.00 0.00 C ATOM 577 CG1 ILE A 39 3.583 11.880 0.980 1.00 0.00 C ATOM 578 CG2 ILE A 39 4.627 9.747 0.211 1.00 0.00 C ATOM 579 CD1 ILE A 39 3.355 12.268 -0.482 1.00 0.00 C ATOM 0 H ILE A 39 1.232 11.400 1.796 1.00 0.00 H new ATOM 0 HA ILE A 39 2.195 9.549 -0.350 1.00 0.00 H new ATOM 0 HB ILE A 39 3.747 10.078 2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.814 12.327 1.610 1.00 0.00 H new ATOM 0 HG13 ILE A 39 4.542 12.267 1.325 1.00 0.00 H new ATOM 0 HG21 ILE A 39 5.606 10.125 0.504 1.00 0.00 H new ATOM 0 HG22 ILE A 39 4.613 8.661 0.308 1.00 0.00 H new ATOM 0 HG23 ILE A 39 4.427 10.021 -0.825 1.00 0.00 H new ATOM 0 HD11 ILE A 39 3.376 13.354 -0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 39 4.140 11.833 -1.100 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.385 11.894 -0.811 1.00 0.00 H new ATOM 591 N CYS A 40 2.298 7.440 1.160 1.00 0.00 N ATOM 592 CA CYS A 40 1.993 6.205 1.939 1.00 0.00 C ATOM 593 C CYS A 40 3.197 5.836 2.809 1.00 0.00 C ATOM 594 O CYS A 40 4.066 6.650 3.058 1.00 0.00 O ATOM 595 CB CYS A 40 1.692 5.056 0.975 1.00 0.00 C ATOM 596 SG CYS A 40 0.415 3.987 1.684 1.00 0.00 S ATOM 0 H CYS A 40 2.882 7.299 0.335 1.00 0.00 H new ATOM 0 HA CYS A 40 1.127 6.384 2.576 1.00 0.00 H new ATOM 0 HB2 CYS A 40 1.358 5.451 0.015 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.598 4.480 0.785 1.00 0.00 H new ATOM 601 N SER A 41 3.262 4.615 3.271 1.00 0.00 N ATOM 602 CA SER A 41 4.408 4.196 4.116 1.00 0.00 C ATOM 603 C SER A 41 4.777 2.756 3.769 1.00 0.00 C ATOM 604 O SER A 41 4.322 1.823 4.400 1.00 0.00 O ATOM 605 CB SER A 41 4.014 4.279 5.591 1.00 0.00 C ATOM 606 OG SER A 41 5.135 3.942 6.397 1.00 0.00 O ATOM 0 H SER A 41 2.566 3.890 3.096 1.00 0.00 H new ATOM 0 HA SER A 41 5.260 4.852 3.934 1.00 0.00 H new ATOM 0 HB2 SER A 41 3.669 5.285 5.831 1.00 0.00 H new ATOM 0 HB3 SER A 41 3.186 3.600 5.797 1.00 0.00 H new ATOM 0 HG SER A 41 4.886 3.996 7.343 1.00 0.00 H new ATOM 612 N LEU A 42 5.590 2.581 2.756 1.00 0.00 N ATOM 613 CA LEU A 42 6.011 1.207 2.328 1.00 0.00 C ATOM 614 C LEU A 42 6.092 0.290 3.548 1.00 0.00 C ATOM 615 O LEU A 42 5.760 -0.878 3.487 1.00 0.00 O ATOM 616 CB LEU A 42 7.385 1.289 1.648 1.00 0.00 C ATOM 617 CG LEU A 42 7.910 -0.117 1.326 1.00 0.00 C ATOM 618 CD1 LEU A 42 8.502 -0.749 2.588 1.00 0.00 C ATOM 619 CD2 LEU A 42 6.769 -0.992 0.796 1.00 0.00 C ATOM 0 H LEU A 42 5.985 3.339 2.200 1.00 0.00 H new ATOM 0 HA LEU A 42 5.281 0.802 1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 42 7.309 1.874 0.731 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.089 1.806 2.299 1.00 0.00 H new ATOM 0 HG LEU A 42 8.685 -0.042 0.563 1.00 0.00 H new ATOM 0 HD11 LEU A 42 8.874 -1.747 2.355 1.00 0.00 H new ATOM 0 HD12 LEU A 42 9.323 -0.132 2.953 1.00 0.00 H new ATOM 0 HD13 LEU A 42 7.731 -0.819 3.356 1.00 0.00 H new ATOM 0 HD21 LEU A 42 7.149 -1.988 0.570 1.00 0.00 H new ATOM 0 HD22 LEU A 42 5.986 -1.065 1.551 1.00 0.00 H new ATOM 0 HD23 LEU A 42 6.359 -0.546 -0.110 1.00 0.00 H new ATOM 631 N TYR A 43 6.512 0.819 4.664 1.00 0.00 N ATOM 632 CA TYR A 43 6.593 -0.009 5.896 1.00 0.00 C ATOM 633 C TYR A 43 5.186 -0.490 6.252 1.00 0.00 C ATOM 634 O TYR A 43 4.900 -1.671 6.246 1.00 0.00 O ATOM 635 CB TYR A 43 7.152 0.840 7.040 1.00 0.00 C ATOM 636 CG TYR A 43 8.140 0.025 7.836 1.00 0.00 C ATOM 637 CD1 TYR A 43 9.408 -0.246 7.307 1.00 0.00 C ATOM 638 CD2 TYR A 43 7.789 -0.461 9.102 1.00 0.00 C ATOM 639 CE1 TYR A 43 10.327 -1.003 8.044 1.00 0.00 C ATOM 640 CE2 TYR A 43 8.707 -1.218 9.840 1.00 0.00 C ATOM 641 CZ TYR A 43 9.977 -1.489 9.311 1.00 0.00 C ATOM 642 OH TYR A 43 10.882 -2.234 10.039 1.00 0.00 O ATOM 0 H TYR A 43 6.803 1.790 4.774 1.00 0.00 H new ATOM 0 HA TYR A 43 7.248 -0.865 5.733 1.00 0.00 H new ATOM 0 HB2 TYR A 43 7.637 1.731 6.642 1.00 0.00 H new ATOM 0 HB3 TYR A 43 6.341 1.179 7.685 1.00 0.00 H new ATOM 0 HD1 TYR A 43 9.677 0.129 6.331 1.00 0.00 H new ATOM 0 HD2 TYR A 43 6.811 -0.252 9.509 1.00 0.00 H new ATOM 0 HE1 TYR A 43 11.305 -1.212 7.636 1.00 0.00 H new ATOM 0 HE2 TYR A 43 8.437 -1.593 10.816 1.00 0.00 H new ATOM 0 HH TYR A 43 10.480 -2.491 10.895 1.00 0.00 H new ATOM 652 N GLN A 44 4.303 0.422 6.549 1.00 0.00 N ATOM 653 CA GLN A 44 2.909 0.031 6.891 1.00 0.00 C ATOM 654 C GLN A 44 2.255 -0.611 5.667 1.00 0.00 C ATOM 655 O GLN A 44 1.688 -1.684 5.738 1.00 0.00 O ATOM 656 CB GLN A 44 2.119 1.280 7.290 1.00 0.00 C ATOM 657 CG GLN A 44 1.561 1.099 8.704 1.00 0.00 C ATOM 658 CD GLN A 44 1.168 2.461 9.279 1.00 0.00 C ATOM 659 OE1 GLN A 44 0.030 2.674 9.645 1.00 0.00 O ATOM 660 NE2 GLN A 44 2.070 3.401 9.375 1.00 0.00 N ATOM 0 H GLN A 44 4.488 1.425 6.569 1.00 0.00 H new ATOM 0 HA GLN A 44 2.916 -0.678 7.719 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.763 2.159 7.251 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.305 1.450 6.585 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.694 0.439 8.682 1.00 0.00 H new ATOM 0 HG3 GLN A 44 2.307 0.625 9.342 1.00 0.00 H new ATOM 0 HE21 GLN A 44 3.026 3.223 9.068 1.00 0.00 H new ATOM 0 HE22 GLN A 44 1.818 4.313 9.757 1.00 0.00 H new ATOM 669 N LEU A 45 2.336 0.043 4.544 1.00 0.00 N ATOM 670 CA LEU A 45 1.729 -0.509 3.303 1.00 0.00 C ATOM 671 C LEU A 45 2.073 -1.998 3.186 1.00 0.00 C ATOM 672 O LEU A 45 1.251 -2.810 2.805 1.00 0.00 O ATOM 673 CB LEU A 45 2.286 0.264 2.097 1.00 0.00 C ATOM 674 CG LEU A 45 2.139 -0.564 0.817 1.00 0.00 C ATOM 675 CD1 LEU A 45 2.127 0.367 -0.399 1.00 0.00 C ATOM 676 CD2 LEU A 45 3.320 -1.529 0.705 1.00 0.00 C ATOM 0 H LEU A 45 2.801 0.944 4.432 1.00 0.00 H new ATOM 0 HA LEU A 45 0.645 -0.403 3.332 1.00 0.00 H new ATOM 0 HB2 LEU A 45 1.757 1.211 1.988 1.00 0.00 H new ATOM 0 HB3 LEU A 45 3.336 0.503 2.264 1.00 0.00 H new ATOM 0 HG LEU A 45 1.205 -1.126 0.851 1.00 0.00 H new ATOM 0 HD11 LEU A 45 2.022 -0.224 -1.309 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.290 1.060 -0.318 1.00 0.00 H new ATOM 0 HD13 LEU A 45 3.060 0.929 -0.437 1.00 0.00 H new ATOM 0 HD21 LEU A 45 3.221 -2.121 -0.205 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.251 -0.963 0.669 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.332 -2.192 1.570 1.00 0.00 H new ATOM 688 N GLU A 46 3.285 -2.365 3.503 1.00 0.00 N ATOM 689 CA GLU A 46 3.679 -3.796 3.397 1.00 0.00 C ATOM 690 C GLU A 46 2.855 -4.646 4.368 1.00 0.00 C ATOM 691 O GLU A 46 2.862 -5.859 4.300 1.00 0.00 O ATOM 692 CB GLU A 46 5.166 -3.944 3.722 1.00 0.00 C ATOM 693 CG GLU A 46 5.749 -5.099 2.906 1.00 0.00 C ATOM 694 CD GLU A 46 6.576 -6.006 3.819 1.00 0.00 C ATOM 695 OE1 GLU A 46 7.602 -5.555 4.299 1.00 0.00 O ATOM 696 OE2 GLU A 46 6.168 -7.138 4.022 1.00 0.00 O ATOM 0 H GLU A 46 4.018 -1.735 3.830 1.00 0.00 H new ATOM 0 HA GLU A 46 3.491 -4.139 2.380 1.00 0.00 H new ATOM 0 HB2 GLU A 46 5.694 -3.018 3.493 1.00 0.00 H new ATOM 0 HB3 GLU A 46 5.300 -4.132 4.787 1.00 0.00 H new ATOM 0 HG2 GLU A 46 4.946 -5.670 2.440 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.373 -4.710 2.101 1.00 0.00 H new ATOM 703 N ASN A 47 2.143 -4.026 5.267 1.00 0.00 N ATOM 704 CA ASN A 47 1.325 -4.813 6.232 1.00 0.00 C ATOM 705 C ASN A 47 -0.115 -4.909 5.723 1.00 0.00 C ATOM 706 O ASN A 47 -1.057 -4.835 6.487 1.00 0.00 O ATOM 707 CB ASN A 47 1.338 -4.122 7.598 1.00 0.00 C ATOM 708 CG ASN A 47 1.839 -5.101 8.662 1.00 0.00 C ATOM 709 OD1 ASN A 47 2.997 -5.470 8.669 1.00 0.00 O ATOM 710 ND2 ASN A 47 1.008 -5.539 9.568 1.00 0.00 N ATOM 0 H ASN A 47 2.092 -3.013 5.375 1.00 0.00 H new ATOM 0 HA ASN A 47 1.744 -5.815 6.328 1.00 0.00 H new ATOM 0 HB2 ASN A 47 1.981 -3.243 7.566 1.00 0.00 H new ATOM 0 HB3 ASN A 47 0.336 -3.775 7.851 1.00 0.00 H new ATOM 0 HD21 ASN A 47 1.330 -6.192 10.283 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.036 -5.229 9.561 1.00 0.00 H new ATOM 717 N TYR A 48 -0.297 -5.073 4.439 1.00 0.00 N ATOM 718 CA TYR A 48 -1.679 -5.173 3.897 1.00 0.00 C ATOM 719 C TYR A 48 -1.819 -6.468 3.095 1.00 0.00 C ATOM 720 O TYR A 48 -2.456 -6.502 2.063 1.00 0.00 O ATOM 721 CB TYR A 48 -1.959 -3.973 2.988 1.00 0.00 C ATOM 722 CG TYR A 48 -2.269 -2.763 3.835 1.00 0.00 C ATOM 723 CD1 TYR A 48 -1.305 -2.264 4.720 1.00 0.00 C ATOM 724 CD2 TYR A 48 -3.522 -2.142 3.739 1.00 0.00 C ATOM 725 CE1 TYR A 48 -1.593 -1.143 5.509 1.00 0.00 C ATOM 726 CE2 TYR A 48 -3.809 -1.020 4.528 1.00 0.00 C ATOM 727 CZ TYR A 48 -2.845 -0.521 5.414 1.00 0.00 C ATOM 728 OH TYR A 48 -3.129 0.583 6.191 1.00 0.00 O ATOM 0 H TYR A 48 0.449 -5.141 3.747 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.394 -5.178 4.720 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -1.095 -3.774 2.353 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.797 -4.192 2.327 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -0.340 -2.743 4.794 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -4.266 -2.528 3.057 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -0.849 -0.758 6.191 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -4.773 -0.540 4.453 1.00 0.00 H new ATOM 0 HH TYR A 48 -2.303 1.080 6.367 1.00 0.00 H new ATOM 738 N CYS A 49 -1.228 -7.536 3.565 1.00 0.00 N ATOM 739 CA CYS A 49 -1.333 -8.826 2.825 1.00 0.00 C ATOM 740 C CYS A 49 -0.808 -9.973 3.694 1.00 0.00 C ATOM 741 O CYS A 49 -0.533 -9.804 4.864 1.00 0.00 O ATOM 742 CB CYS A 49 -0.514 -8.740 1.534 1.00 0.00 C ATOM 743 SG CYS A 49 1.253 -8.811 1.918 1.00 0.00 S ATOM 0 H CYS A 49 -0.680 -7.570 4.425 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.378 -9.016 2.582 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.783 -9.559 0.867 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.744 -7.813 1.009 1.00 0.00 H new ATOM 748 N ASN A 50 -0.671 -11.141 3.126 1.00 0.00 N ATOM 749 CA ASN A 50 -0.169 -12.302 3.915 1.00 0.00 C ATOM 750 C ASN A 50 -1.121 -12.573 5.081 1.00 0.00 C ATOM 751 O ASN A 50 -1.846 -13.552 5.014 1.00 0.00 O ATOM 752 CB ASN A 50 1.227 -11.990 4.459 1.00 0.00 C ATOM 753 CG ASN A 50 1.912 -13.290 4.886 1.00 0.00 C ATOM 754 OD1 ASN A 50 1.471 -14.368 4.536 1.00 0.00 O ATOM 755 ND2 ASN A 50 2.978 -13.235 5.636 1.00 0.00 N ATOM 756 OXT ASN A 50 -1.113 -11.794 6.021 1.00 0.00 O ATOM 0 H ASN A 50 -0.885 -11.341 2.149 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.118 -13.181 3.273 1.00 0.00 H new ATOM 0 HB2 ASN A 50 1.822 -11.487 3.697 1.00 0.00 H new ATOM 0 HB3 ASN A 50 1.154 -11.309 5.307 1.00 0.00 H new ATOM 0 HD21 ASN A 50 3.441 -14.096 5.928 1.00 0.00 H new ATOM 0 HD22 ASN A 50 3.349 -12.331 5.930 1.00 0.00 H new