USER MOD reduce.3.24.130724 H: found=0, std=0, add=323, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 323 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 11 GLN : amide:sc= -2.13 K(o=-3.4,f=-6.3!) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -143:sc= -1.22 (180deg=-2.36!) USER MOD Single : A 1 VAL N :NH3+ 155:sc= -0.166 (180deg=-0.844) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.57 USER MOD Single : A 7 THR OG1 : rot -44:sc= 0.591 USER MOD Single : A 9 SER OG : rot 180:sc= 0.255 USER MOD Single : A 12 ASN : amide:sc= -1.57! C(o=-1.6!,f=-5.6!) USER MOD Single : A 19 SER OG : rot 57:sc= 0.752! USER MOD Single : A 20 ASN : amide:sc= -1.03 K(o=-1,f=-0.097) USER MOD Single : A 24 GLN : amide:sc= -8.09! K(o=-8.1!,f=-1.3) USER MOD Single : A 26 ASN : amide:sc= -8.23! C(o=-8.2!,f=-7.7!) USER MOD Single : A 27 LYS NZ :NH3+ -131:sc= -2.86! (180deg=-6.46!) USER MOD Single : A 32 SER OG : rot 61:sc= 0.208 USER MOD Single : A 36 LYS NZ :NH3+ -158:sc= -0.233 (180deg=-0.69) USER MOD Single : A 37 ASN : amide:sc= -9.43! C(o=-9.4!,f=-5.3!) USER MOD Single : A 38 GLN : amide:sc= -1.98! C(o=-2!,f=-2.2!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 GLN : amide:sc= -0.156 K(o=-0.16,f=-0.85) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.702 6.558 -5.681 1.00 0.00 N ATOM 2 CA VAL A 1 -14.445 5.934 -4.353 1.00 0.00 C ATOM 3 C VAL A 1 -12.938 5.907 -4.080 1.00 0.00 C ATOM 4 O VAL A 1 -12.148 5.669 -4.971 1.00 0.00 O ATOM 5 CB VAL A 1 -14.990 4.501 -4.321 1.00 0.00 C ATOM 6 CG1 VAL A 1 -14.550 3.762 -5.587 1.00 0.00 C ATOM 7 CG2 VAL A 1 -14.436 3.773 -3.093 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.609 6.215 -6.056 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.739 7.592 -5.577 1.00 0.00 H new ATOM 0 H3 VAL A 1 -13.937 6.303 -6.338 1.00 0.00 H new ATOM 0 HA VAL A 1 -14.949 6.524 -3.587 1.00 0.00 H new ATOM 0 HB VAL A 1 -16.079 4.527 -4.271 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -14.936 2.743 -5.566 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -14.938 4.280 -6.464 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -13.461 3.736 -5.634 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -14.823 2.754 -3.069 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -13.348 3.747 -3.146 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -14.743 4.299 -2.189 1.00 0.00 H new ATOM 19 N VAL A 2 -12.576 6.159 -2.845 1.00 0.00 N ATOM 20 CA VAL A 2 -11.128 6.143 -2.471 1.00 0.00 C ATOM 21 C VAL A 2 -10.927 5.262 -1.230 1.00 0.00 C ATOM 22 O VAL A 2 -11.884 4.768 -0.664 1.00 0.00 O ATOM 23 CB VAL A 2 -10.684 7.580 -2.156 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.177 7.605 -1.868 1.00 0.00 C ATOM 25 CG2 VAL A 2 -10.976 8.484 -3.360 1.00 0.00 C ATOM 0 H VAL A 2 -13.219 6.374 -2.083 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.537 5.742 -3.294 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.231 7.938 -1.284 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -8.866 8.626 -1.645 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.959 6.964 -1.013 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.634 7.243 -2.741 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -10.661 9.503 -3.135 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.430 8.119 -4.230 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.045 8.474 -3.572 1.00 0.00 H new ATOM 35 N TYR A 3 -9.689 5.085 -0.835 1.00 0.00 N ATOM 36 CA TYR A 3 -9.399 4.246 0.342 1.00 0.00 C ATOM 37 C TYR A 3 -8.948 5.129 1.505 1.00 0.00 C ATOM 38 O TYR A 3 -9.678 5.980 1.969 1.00 0.00 O ATOM 39 CB TYR A 3 -8.318 3.208 -0.051 1.00 0.00 C ATOM 40 CG TYR A 3 -8.997 1.993 -0.718 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.556 0.987 0.052 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.086 1.899 -2.096 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.199 -0.080 -0.546 1.00 0.00 C ATOM 44 CE2 TYR A 3 -9.730 0.833 -2.688 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.292 -0.163 -1.920 1.00 0.00 C ATOM 46 OH TYR A 3 -10.937 -1.229 -2.517 1.00 0.00 O ATOM 0 H TYR A 3 -8.871 5.493 -1.288 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.291 3.712 0.668 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.597 3.657 -0.734 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.764 2.890 0.832 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.489 1.037 1.129 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.647 2.668 -2.714 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.633 -0.856 0.068 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -9.794 0.778 -3.765 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.908 -1.125 -3.491 1.00 0.00 H new ATOM 56 N THR A 4 -7.770 4.914 1.918 1.00 0.00 N ATOM 57 CA THR A 4 -7.213 5.688 3.074 1.00 0.00 C ATOM 58 C THR A 4 -5.690 5.593 3.077 1.00 0.00 C ATOM 59 O THR A 4 -5.115 4.861 2.298 1.00 0.00 O ATOM 60 CB THR A 4 -7.752 5.098 4.383 1.00 0.00 C ATOM 61 OG1 THR A 4 -7.676 3.696 4.210 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.237 5.391 4.558 1.00 0.00 C ATOM 0 H THR A 4 -7.133 4.227 1.515 1.00 0.00 H new ATOM 0 HA THR A 4 -7.511 6.732 2.983 1.00 0.00 H new ATOM 0 HB THR A 4 -7.194 5.504 5.227 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.006 3.248 5.017 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.585 4.958 5.496 1.00 0.00 H new ATOM 0 HG22 THR A 4 -9.396 6.469 4.575 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.794 4.955 3.729 1.00 0.00 H new ATOM 70 N ASP A 5 -5.063 6.318 3.966 1.00 0.00 N ATOM 71 CA ASP A 5 -3.593 6.298 4.003 1.00 0.00 C ATOM 72 C ASP A 5 -3.066 5.082 4.725 1.00 0.00 C ATOM 73 O ASP A 5 -3.494 4.743 5.810 1.00 0.00 O ATOM 74 CB ASP A 5 -3.115 7.511 4.729 1.00 0.00 C ATOM 75 CG ASP A 5 -4.245 8.539 4.824 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.122 8.305 5.640 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.168 9.501 4.076 1.00 0.00 O ATOM 0 H ASP A 5 -5.512 6.916 4.659 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.232 6.275 2.975 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.775 7.238 5.728 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.260 7.944 4.209 1.00 0.00 H new ATOM 82 N CYS A 6 -2.142 4.460 4.095 1.00 0.00 N ATOM 83 CA CYS A 6 -1.483 3.279 4.707 1.00 0.00 C ATOM 84 C CYS A 6 -1.052 3.576 6.120 1.00 0.00 C ATOM 85 O CYS A 6 -0.892 4.715 6.513 1.00 0.00 O ATOM 86 CB CYS A 6 -0.226 2.945 3.923 1.00 0.00 C ATOM 87 SG CYS A 6 -0.274 3.088 2.127 1.00 0.00 S ATOM 0 H CYS A 6 -1.801 4.713 3.168 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.197 2.455 4.697 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.574 3.591 4.286 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.056 1.921 4.167 1.00 0.00 H new ATOM 92 N THR A 7 -0.876 2.537 6.849 1.00 0.00 N ATOM 93 CA THR A 7 -0.357 2.676 8.218 1.00 0.00 C ATOM 94 C THR A 7 0.504 1.479 8.512 1.00 0.00 C ATOM 95 O THR A 7 0.858 1.208 9.642 1.00 0.00 O ATOM 96 CB THR A 7 -1.522 2.744 9.207 1.00 0.00 C ATOM 97 OG1 THR A 7 -0.939 3.139 10.439 1.00 0.00 O ATOM 98 CG2 THR A 7 -2.104 1.353 9.472 1.00 0.00 C ATOM 0 H THR A 7 -1.071 1.580 6.554 1.00 0.00 H new ATOM 0 HA THR A 7 0.228 3.590 8.314 1.00 0.00 H new ATOM 0 HB THR A 7 -2.298 3.405 8.820 1.00 0.00 H new ATOM 0 HG1 THR A 7 -0.116 2.629 10.590 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.930 1.433 10.178 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.466 0.926 8.537 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.331 0.708 9.890 1.00 0.00 H new ATOM 106 N GLU A 8 0.819 0.784 7.468 1.00 0.00 N ATOM 107 CA GLU A 8 1.630 -0.451 7.636 1.00 0.00 C ATOM 108 C GLU A 8 2.177 -0.965 6.289 1.00 0.00 C ATOM 109 O GLU A 8 1.422 -1.254 5.390 1.00 0.00 O ATOM 110 CB GLU A 8 0.718 -1.512 8.256 1.00 0.00 C ATOM 111 CG GLU A 8 1.275 -2.895 7.966 1.00 0.00 C ATOM 112 CD GLU A 8 0.691 -3.893 8.970 1.00 0.00 C ATOM 113 OE1 GLU A 8 -0.523 -3.877 9.103 1.00 0.00 O ATOM 114 OE2 GLU A 8 1.489 -4.610 9.549 1.00 0.00 O ATOM 0 H GLU A 8 0.555 1.010 6.509 1.00 0.00 H new ATOM 0 HA GLU A 8 2.489 -0.237 8.271 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.643 -1.358 9.332 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -0.290 -1.422 7.850 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.024 -3.195 6.949 1.00 0.00 H new ATOM 0 HG3 GLU A 8 2.363 -2.884 8.036 1.00 0.00 H new ATOM 121 N SER A 9 3.481 -1.071 6.170 1.00 0.00 N ATOM 122 CA SER A 9 4.052 -1.624 4.947 1.00 0.00 C ATOM 123 C SER A 9 3.333 -2.919 4.598 1.00 0.00 C ATOM 124 O SER A 9 2.764 -3.558 5.459 1.00 0.00 O ATOM 125 CB SER A 9 5.516 -1.896 5.241 1.00 0.00 C ATOM 126 OG SER A 9 5.785 -1.119 6.400 1.00 0.00 O ATOM 0 H SER A 9 4.157 -0.792 6.881 1.00 0.00 H new ATOM 0 HA SER A 9 3.946 -0.941 4.104 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.697 -2.956 5.420 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.152 -1.601 4.406 1.00 0.00 H new ATOM 0 HG SER A 9 6.721 -1.238 6.664 1.00 0.00 H new ATOM 132 N GLY A 10 3.369 -3.289 3.354 1.00 0.00 N ATOM 133 CA GLY A 10 2.650 -4.541 2.958 1.00 0.00 C ATOM 134 C GLY A 10 1.205 -4.257 2.490 1.00 0.00 C ATOM 135 O GLY A 10 0.633 -5.045 1.762 1.00 0.00 O ATOM 0 H GLY A 10 3.852 -2.796 2.603 1.00 0.00 H new ATOM 0 HA2 GLY A 10 3.199 -5.036 2.157 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.628 -5.229 3.803 1.00 0.00 H new ATOM 139 N GLN A 11 0.641 -3.151 2.914 1.00 0.00 N ATOM 140 CA GLN A 11 -0.775 -2.848 2.498 1.00 0.00 C ATOM 141 C GLN A 11 -0.909 -2.896 0.983 1.00 0.00 C ATOM 142 O GLN A 11 0.005 -3.297 0.299 1.00 0.00 O ATOM 143 CB GLN A 11 -1.157 -1.450 2.975 1.00 0.00 C ATOM 144 CG GLN A 11 -1.167 -1.431 4.494 1.00 0.00 C ATOM 145 CD GLN A 11 -2.603 -1.512 5.000 1.00 0.00 C ATOM 146 OE1 GLN A 11 -3.464 -2.096 4.374 1.00 0.00 O ATOM 147 NE2 GLN A 11 -2.899 -0.942 6.135 1.00 0.00 N ATOM 0 H GLN A 11 1.083 -2.457 3.516 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.432 -3.595 2.943 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.448 -0.715 2.594 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.139 -1.176 2.589 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -0.587 -2.269 4.881 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -0.694 -0.520 4.859 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -2.177 -0.451 6.663 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -3.852 -0.987 6.495 1.00 0.00 H new ATOM 156 N ASN A 12 -2.048 -2.489 0.472 1.00 0.00 N ATOM 157 CA ASN A 12 -2.172 -2.478 -1.018 1.00 0.00 C ATOM 158 C ASN A 12 -3.463 -1.812 -1.543 1.00 0.00 C ATOM 159 O ASN A 12 -3.762 -1.915 -2.718 1.00 0.00 O ATOM 160 CB ASN A 12 -2.097 -3.899 -1.550 1.00 0.00 C ATOM 161 CG ASN A 12 -2.485 -4.874 -0.457 1.00 0.00 C ATOM 162 OD1 ASN A 12 -3.498 -4.729 0.198 1.00 0.00 O ATOM 163 ND2 ASN A 12 -1.709 -5.880 -0.232 1.00 0.00 N ATOM 0 H ASN A 12 -2.865 -2.176 0.997 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.341 -1.873 -1.380 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -2.763 -4.013 -2.406 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -1.088 -4.114 -1.901 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -1.946 -6.554 0.496 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -0.859 -6.001 -0.782 1.00 0.00 H new ATOM 170 N LEU A 13 -4.191 -1.155 -0.687 1.00 0.00 N ATOM 171 CA LEU A 13 -5.392 -0.430 -1.141 1.00 0.00 C ATOM 172 C LEU A 13 -5.320 0.948 -0.583 1.00 0.00 C ATOM 173 O LEU A 13 -6.264 1.708 -0.623 1.00 0.00 O ATOM 174 CB LEU A 13 -6.656 -1.107 -0.609 1.00 0.00 C ATOM 175 CG LEU A 13 -7.035 -2.259 -1.524 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.166 -3.066 -0.879 1.00 0.00 C ATOM 177 CD2 LEU A 13 -7.502 -1.731 -2.894 1.00 0.00 C ATOM 0 H LEU A 13 -3.999 -1.093 0.313 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.430 -0.421 -2.230 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -6.487 -1.473 0.404 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.472 -0.387 -0.556 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.161 -2.893 -1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.441 -3.894 -1.533 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -7.831 -3.458 0.082 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.032 -2.421 -0.726 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.769 -2.571 -3.536 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -8.371 -1.087 -2.759 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.697 -1.161 -3.358 1.00 0.00 H new ATOM 189 N CYS A 14 -4.183 1.236 -0.077 1.00 0.00 N ATOM 190 CA CYS A 14 -3.970 2.547 0.554 1.00 0.00 C ATOM 191 C CYS A 14 -3.201 3.439 -0.355 1.00 0.00 C ATOM 192 O CYS A 14 -2.752 3.020 -1.386 1.00 0.00 O ATOM 193 CB CYS A 14 -3.146 2.361 1.791 1.00 0.00 C ATOM 194 SG CYS A 14 -1.521 1.615 1.581 1.00 0.00 S ATOM 0 H CYS A 14 -3.375 0.614 -0.070 1.00 0.00 H new ATOM 0 HA CYS A 14 -4.942 2.986 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.014 3.336 2.261 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.715 1.746 2.488 1.00 0.00 H new ATOM 199 N LEU A 15 -2.992 4.629 0.094 1.00 0.00 N ATOM 200 CA LEU A 15 -2.263 5.600 -0.733 1.00 0.00 C ATOM 201 C LEU A 15 -0.829 5.264 -0.658 1.00 0.00 C ATOM 202 O LEU A 15 -0.024 5.928 -0.034 1.00 0.00 O ATOM 203 CB LEU A 15 -2.514 6.995 -0.237 1.00 0.00 C ATOM 204 CG LEU A 15 -3.975 7.107 0.121 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.311 8.564 0.355 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.839 6.568 -1.025 1.00 0.00 C ATOM 0 H LEU A 15 -3.297 4.973 1.005 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.602 5.556 -1.768 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.891 7.208 0.632 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.252 7.725 -1.003 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.173 6.525 1.021 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.366 8.657 0.615 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -3.701 8.952 1.171 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.109 9.134 -0.552 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.892 6.653 -0.758 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.646 7.146 -1.929 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.593 5.521 -1.205 1.00 0.00 H new ATOM 218 N CYS A 16 -0.557 4.229 -1.312 1.00 0.00 N ATOM 219 CA CYS A 16 0.804 3.675 -1.291 1.00 0.00 C ATOM 220 C CYS A 16 1.712 4.478 -2.175 1.00 0.00 C ATOM 221 O CYS A 16 2.507 5.266 -1.707 1.00 0.00 O ATOM 222 CB CYS A 16 0.765 2.257 -1.809 1.00 0.00 C ATOM 223 SG CYS A 16 2.351 1.456 -2.050 1.00 0.00 S ATOM 0 H CYS A 16 -1.225 3.712 -1.884 1.00 0.00 H new ATOM 0 HA CYS A 16 1.179 3.704 -0.268 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.180 1.655 -1.114 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.232 2.255 -2.760 1.00 0.00 H new ATOM 228 N GLU A 17 1.578 4.283 -3.448 1.00 0.00 N ATOM 229 CA GLU A 17 2.460 5.045 -4.360 1.00 0.00 C ATOM 230 C GLU A 17 1.984 6.498 -4.432 1.00 0.00 C ATOM 231 O GLU A 17 0.998 6.802 -5.069 1.00 0.00 O ATOM 232 CB GLU A 17 2.400 4.417 -5.756 1.00 0.00 C ATOM 233 CG GLU A 17 3.791 3.910 -6.142 1.00 0.00 C ATOM 234 CD GLU A 17 4.756 5.095 -6.238 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.255 6.207 -6.186 1.00 0.00 O ATOM 236 OE2 GLU A 17 5.939 4.821 -6.357 1.00 0.00 O ATOM 0 H GLU A 17 0.914 3.646 -3.890 1.00 0.00 H new ATOM 0 HA GLU A 17 3.485 5.019 -3.989 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.685 3.595 -5.767 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.053 5.151 -6.483 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.148 3.195 -5.401 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.747 3.385 -7.096 1.00 0.00 H new ATOM 243 N GLY A 18 2.699 7.368 -3.765 1.00 0.00 N ATOM 244 CA GLY A 18 2.282 8.797 -3.749 1.00 0.00 C ATOM 245 C GLY A 18 0.962 8.937 -2.989 1.00 0.00 C ATOM 246 O GLY A 18 0.848 8.503 -1.859 1.00 0.00 O ATOM 0 H GLY A 18 3.544 7.151 -3.237 1.00 0.00 H new ATOM 0 HA2 GLY A 18 3.052 9.406 -3.276 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.167 9.164 -4.769 1.00 0.00 H new ATOM 250 N SER A 19 -0.005 9.544 -3.626 1.00 0.00 N ATOM 251 CA SER A 19 -1.335 9.697 -2.990 1.00 0.00 C ATOM 252 C SER A 19 -2.289 8.737 -3.634 1.00 0.00 C ATOM 253 O SER A 19 -3.446 8.627 -3.282 1.00 0.00 O ATOM 254 CB SER A 19 -1.815 11.105 -3.217 1.00 0.00 C ATOM 255 OG SER A 19 -3.057 10.950 -3.889 1.00 0.00 O ATOM 0 H SER A 19 0.075 9.940 -4.563 1.00 0.00 H new ATOM 0 HA SER A 19 -1.273 9.494 -1.921 1.00 0.00 H new ATOM 0 HB2 SER A 19 -1.937 11.640 -2.275 1.00 0.00 H new ATOM 0 HB3 SER A 19 -1.106 11.675 -3.818 1.00 0.00 H new ATOM 0 HG SER A 19 -3.659 10.404 -3.342 1.00 0.00 H new ATOM 261 N ASN A 20 -1.751 8.073 -4.563 1.00 0.00 N ATOM 262 CA ASN A 20 -2.534 7.086 -5.350 1.00 0.00 C ATOM 263 C ASN A 20 -2.609 5.753 -4.625 1.00 0.00 C ATOM 264 O ASN A 20 -1.714 5.382 -3.864 1.00 0.00 O ATOM 265 CB ASN A 20 -1.849 6.873 -6.704 1.00 0.00 C ATOM 266 CG ASN A 20 -2.259 7.987 -7.671 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.450 8.503 -8.416 1.00 0.00 O ATOM 268 ND2 ASN A 20 -3.500 8.384 -7.694 1.00 0.00 N ATOM 0 H ASN A 20 -0.772 8.158 -4.838 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.545 7.471 -5.485 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.766 6.868 -6.578 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.127 5.902 -7.114 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -3.787 9.124 -8.335 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -4.184 7.955 -7.071 1.00 0.00 H new ATOM 275 N VAL A 21 -3.661 5.040 -4.874 1.00 0.00 N ATOM 276 CA VAL A 21 -3.800 3.759 -4.202 1.00 0.00 C ATOM 277 C VAL A 21 -2.993 2.683 -4.898 1.00 0.00 C ATOM 278 O VAL A 21 -2.796 2.712 -6.096 1.00 0.00 O ATOM 279 CB VAL A 21 -5.256 3.343 -4.150 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.365 1.876 -3.729 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.950 4.169 -3.109 1.00 0.00 C ATOM 0 H VAL A 21 -4.417 5.296 -5.509 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.420 3.877 -3.187 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.705 3.483 -5.133 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.415 1.585 -3.694 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.839 1.250 -4.450 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.919 1.746 -2.743 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.000 3.883 -3.058 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.481 4.002 -2.139 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.874 5.224 -3.372 1.00 0.00 H new ATOM 291 N CYS A 22 -2.547 1.760 -4.125 1.00 0.00 N ATOM 292 CA CYS A 22 -1.836 0.603 -4.703 1.00 0.00 C ATOM 293 C CYS A 22 -2.881 -0.284 -5.374 1.00 0.00 C ATOM 294 O CYS A 22 -3.777 0.221 -6.016 1.00 0.00 O ATOM 295 CB CYS A 22 -1.129 -0.116 -3.562 1.00 0.00 C ATOM 296 SG CYS A 22 0.642 -0.506 -3.698 1.00 0.00 S ATOM 0 H CYS A 22 -2.642 1.751 -3.109 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.092 0.889 -5.446 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.261 0.489 -2.665 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.656 -1.055 -3.393 1.00 0.00 H new ATOM 301 N GLY A 23 -2.759 -1.555 -5.271 1.00 0.00 N ATOM 302 CA GLY A 23 -3.810 -2.385 -5.863 1.00 0.00 C ATOM 303 C GLY A 23 -3.697 -3.818 -5.401 1.00 0.00 C ATOM 304 O GLY A 23 -2.785 -4.521 -5.760 1.00 0.00 O ATOM 0 H GLY A 23 -1.994 -2.050 -4.813 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -4.788 -1.988 -5.590 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -3.741 -2.344 -6.950 1.00 0.00 H new ATOM 308 N GLN A 24 -4.644 -4.202 -4.609 1.00 0.00 N ATOM 309 CA GLN A 24 -4.699 -5.605 -4.103 1.00 0.00 C ATOM 310 C GLN A 24 -4.148 -6.568 -5.142 1.00 0.00 C ATOM 311 O GLN A 24 -4.307 -6.369 -6.330 1.00 0.00 O ATOM 312 CB GLN A 24 -6.157 -5.954 -3.813 1.00 0.00 C ATOM 313 CG GLN A 24 -6.232 -7.380 -3.282 1.00 0.00 C ATOM 314 CD GLN A 24 -6.781 -8.298 -4.375 1.00 0.00 C ATOM 315 OE1 GLN A 24 -7.920 -8.716 -4.335 1.00 0.00 O ATOM 316 NE2 GLN A 24 -6.003 -8.637 -5.368 1.00 0.00 N ATOM 0 H GLN A 24 -5.399 -3.600 -4.280 1.00 0.00 H new ATOM 0 HA GLN A 24 -4.096 -5.690 -3.199 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.572 -5.259 -3.083 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.754 -5.859 -4.720 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -5.243 -7.717 -2.971 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -6.874 -7.419 -2.402 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -5.045 -8.289 -5.407 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.353 -9.250 -6.104 1.00 0.00 H new ATOM 325 N GLY A 25 -3.507 -7.592 -4.666 1.00 0.00 N ATOM 326 CA GLY A 25 -2.823 -8.519 -5.596 1.00 0.00 C ATOM 327 C GLY A 25 -1.367 -8.085 -5.660 1.00 0.00 C ATOM 328 O GLY A 25 -0.544 -8.693 -6.316 1.00 0.00 O ATOM 0 H GLY A 25 -3.428 -7.826 -3.676 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.904 -9.548 -5.245 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.281 -8.482 -6.584 1.00 0.00 H new ATOM 332 N ASN A 26 -1.100 -7.010 -4.956 1.00 0.00 N ATOM 333 CA ASN A 26 0.276 -6.464 -4.894 1.00 0.00 C ATOM 334 C ASN A 26 0.776 -6.529 -3.457 1.00 0.00 C ATOM 335 O ASN A 26 0.293 -7.303 -2.655 1.00 0.00 O ATOM 336 CB ASN A 26 0.235 -4.981 -5.332 1.00 0.00 C ATOM 337 CG ASN A 26 1.526 -4.523 -5.973 1.00 0.00 C ATOM 338 OD1 ASN A 26 1.966 -5.041 -6.972 1.00 0.00 O ATOM 339 ND2 ASN A 26 2.127 -3.502 -5.453 1.00 0.00 N ATOM 0 H ASN A 26 -1.792 -6.488 -4.418 1.00 0.00 H new ATOM 0 HA ASN A 26 0.935 -7.039 -5.544 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -0.585 -4.837 -6.035 1.00 0.00 H new ATOM 0 HB3 ASN A 26 0.024 -4.356 -4.464 1.00 0.00 H new ATOM 0 HD21 ASN A 26 2.973 -3.133 -5.886 1.00 0.00 H new ATOM 0 HD22 ASN A 26 1.754 -3.066 -4.610 1.00 0.00 H new ATOM 346 N LYS A 27 1.730 -5.716 -3.174 1.00 0.00 N ATOM 347 CA LYS A 27 2.250 -5.634 -1.778 1.00 0.00 C ATOM 348 C LYS A 27 2.987 -4.327 -1.613 1.00 0.00 C ATOM 349 O LYS A 27 4.102 -4.176 -2.070 1.00 0.00 O ATOM 350 CB LYS A 27 3.228 -6.791 -1.494 1.00 0.00 C ATOM 351 CG LYS A 27 3.056 -7.324 -0.058 1.00 0.00 C ATOM 352 CD LYS A 27 4.443 -7.654 0.512 1.00 0.00 C ATOM 353 CE LYS A 27 5.151 -6.351 0.912 1.00 0.00 C ATOM 354 NZ LYS A 27 6.549 -6.341 0.424 1.00 0.00 N ATOM 0 H LYS A 27 2.184 -5.095 -3.844 1.00 0.00 H new ATOM 0 HA LYS A 27 1.413 -5.699 -1.083 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.059 -7.598 -2.207 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.253 -6.448 -1.638 1.00 0.00 H new ATOM 0 HG2 LYS A 27 2.559 -6.580 0.564 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.426 -8.213 -0.058 1.00 0.00 H new ATOM 0 HD2 LYS A 27 4.346 -8.309 1.378 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.035 -8.190 -0.229 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.611 -5.498 0.501 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.139 -6.243 1.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 7.186 -6.072 1.201 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.804 -7.289 0.081 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.641 -5.655 -0.353 1.00 0.00 H new ATOM 368 N CYS A 28 2.368 -3.400 -0.984 1.00 0.00 N ATOM 369 CA CYS A 28 3.056 -2.124 -0.806 1.00 0.00 C ATOM 370 C CYS A 28 4.034 -2.225 0.282 1.00 0.00 C ATOM 371 O CYS A 28 4.025 -3.150 1.041 1.00 0.00 O ATOM 372 CB CYS A 28 2.083 -1.041 -0.436 1.00 0.00 C ATOM 373 SG CYS A 28 2.745 0.624 -0.263 1.00 0.00 S ATOM 0 H CYS A 28 1.429 -3.466 -0.590 1.00 0.00 H new ATOM 0 HA CYS A 28 3.548 -1.883 -1.749 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.298 -1.017 -1.192 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.610 -1.318 0.506 1.00 0.00 H new ATOM 378 N ILE A 29 4.862 -1.270 0.320 1.00 0.00 N ATOM 379 CA ILE A 29 5.879 -1.233 1.416 1.00 0.00 C ATOM 380 C ILE A 29 6.250 0.204 1.785 1.00 0.00 C ATOM 381 O ILE A 29 6.741 0.946 0.962 1.00 0.00 O ATOM 382 CB ILE A 29 7.136 -1.962 0.947 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.936 -3.496 0.980 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.328 -1.576 1.834 1.00 0.00 C ATOM 385 CD1 ILE A 29 6.585 -3.982 2.404 1.00 0.00 C ATOM 0 H ILE A 29 4.903 -0.499 -0.347 1.00 0.00 H new ATOM 0 HA ILE A 29 5.454 -1.715 2.296 1.00 0.00 H new ATOM 0 HB ILE A 29 7.336 -1.664 -0.082 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.140 -3.777 0.290 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.844 -3.991 0.637 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.220 -2.100 1.493 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.494 -0.500 1.773 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.117 -1.853 2.867 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.450 -5.064 2.396 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.394 -3.722 3.087 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.663 -3.504 2.735 1.00 0.00 H new ATOM 397 N LEU A 30 6.022 0.565 3.031 1.00 0.00 N ATOM 398 CA LEU A 30 6.414 1.939 3.476 1.00 0.00 C ATOM 399 C LEU A 30 7.913 1.981 3.728 1.00 0.00 C ATOM 400 O LEU A 30 8.360 1.968 4.862 1.00 0.00 O ATOM 401 CB LEU A 30 5.659 2.269 4.750 1.00 0.00 C ATOM 402 CG LEU A 30 4.153 2.167 4.452 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.380 2.047 5.765 1.00 0.00 C ATOM 404 CD2 LEU A 30 3.676 3.395 3.669 1.00 0.00 C ATOM 0 H LEU A 30 5.590 -0.022 3.744 1.00 0.00 H new ATOM 0 HA LEU A 30 6.168 2.671 2.706 1.00 0.00 H new ATOM 0 HB2 LEU A 30 5.937 1.579 5.547 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.912 3.272 5.094 1.00 0.00 H new ATOM 0 HG LEU A 30 3.971 1.281 3.844 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.313 1.975 5.554 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.706 1.154 6.299 1.00 0.00 H new ATOM 0 HD13 LEU A 30 3.569 2.927 6.380 1.00 0.00 H new ATOM 0 HD21 LEU A 30 2.609 3.306 3.467 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.860 4.295 4.256 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.219 3.459 2.726 1.00 0.00 H new ATOM 416 N GLY A 31 8.654 2.050 2.652 1.00 0.00 N ATOM 417 CA GLY A 31 10.135 2.043 2.767 1.00 0.00 C ATOM 418 C GLY A 31 10.971 2.319 4.001 1.00 0.00 C ATOM 419 O GLY A 31 11.935 1.636 4.279 1.00 0.00 O ATOM 0 H GLY A 31 8.293 2.111 1.700 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.443 1.054 2.429 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.483 2.757 2.021 1.00 0.00 H new ATOM 423 N SER A 32 10.575 3.328 4.713 1.00 0.00 N ATOM 424 CA SER A 32 11.286 3.666 5.970 1.00 0.00 C ATOM 425 C SER A 32 10.528 4.776 6.706 1.00 0.00 C ATOM 426 O SER A 32 10.771 5.948 6.505 1.00 0.00 O ATOM 427 CB SER A 32 12.708 4.131 5.641 1.00 0.00 C ATOM 428 OG SER A 32 13.541 3.124 6.200 1.00 0.00 O ATOM 0 H SER A 32 9.789 3.935 4.480 1.00 0.00 H new ATOM 0 HA SER A 32 11.336 2.786 6.611 1.00 0.00 H new ATOM 0 HB2 SER A 32 12.859 4.221 4.565 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.918 5.108 6.075 1.00 0.00 H new ATOM 0 HG SER A 32 13.343 2.263 5.776 1.00 0.00 H new ATOM 434 N ASP A 33 9.611 4.378 7.538 1.00 0.00 N ATOM 435 CA ASP A 33 8.821 5.389 8.289 1.00 0.00 C ATOM 436 C ASP A 33 8.005 6.251 7.316 1.00 0.00 C ATOM 437 O ASP A 33 7.892 7.451 7.476 1.00 0.00 O ATOM 438 CB ASP A 33 9.791 6.266 9.095 1.00 0.00 C ATOM 439 CG ASP A 33 9.261 6.431 10.523 1.00 0.00 C ATOM 440 OD1 ASP A 33 8.051 6.513 10.645 1.00 0.00 O ATOM 441 OD2 ASP A 33 10.099 6.463 11.410 1.00 0.00 O ATOM 0 H ASP A 33 9.375 3.404 7.730 1.00 0.00 H new ATOM 0 HA ASP A 33 8.126 4.891 8.965 1.00 0.00 H new ATOM 0 HB2 ASP A 33 10.781 5.810 9.113 1.00 0.00 H new ATOM 0 HB3 ASP A 33 9.897 7.241 8.620 1.00 0.00 H new ATOM 446 N GLY A 34 7.442 5.608 6.332 1.00 0.00 N ATOM 447 CA GLY A 34 6.634 6.358 5.325 1.00 0.00 C ATOM 448 C GLY A 34 7.523 6.832 4.173 1.00 0.00 C ATOM 449 O GLY A 34 7.101 7.600 3.333 1.00 0.00 O ATOM 0 H GLY A 34 7.504 4.601 6.180 1.00 0.00 H new ATOM 0 HA2 GLY A 34 5.838 5.720 4.940 1.00 0.00 H new ATOM 0 HA3 GLY A 34 6.155 7.215 5.799 1.00 0.00 H new ATOM 453 N GLU A 35 8.740 6.365 4.164 1.00 0.00 N ATOM 454 CA GLU A 35 9.680 6.785 3.100 1.00 0.00 C ATOM 455 C GLU A 35 9.387 6.127 1.760 1.00 0.00 C ATOM 456 O GLU A 35 8.615 6.616 0.959 1.00 0.00 O ATOM 457 CB GLU A 35 11.108 6.432 3.550 1.00 0.00 C ATOM 458 CG GLU A 35 11.745 7.651 4.228 1.00 0.00 C ATOM 459 CD GLU A 35 13.179 7.306 4.641 1.00 0.00 C ATOM 460 OE1 GLU A 35 13.901 6.858 3.766 1.00 0.00 O ATOM 461 OE2 GLU A 35 13.470 7.513 5.808 1.00 0.00 O ATOM 0 H GLU A 35 9.120 5.711 4.849 1.00 0.00 H new ATOM 0 HA GLU A 35 9.566 7.859 2.952 1.00 0.00 H new ATOM 0 HB2 GLU A 35 11.085 5.589 4.240 1.00 0.00 H new ATOM 0 HB3 GLU A 35 11.706 6.126 2.692 1.00 0.00 H new ATOM 0 HG2 GLU A 35 11.745 8.502 3.547 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.162 7.942 5.102 1.00 0.00 H new ATOM 468 N LYS A 36 10.031 5.055 1.566 1.00 0.00 N ATOM 469 CA LYS A 36 9.971 4.336 0.277 1.00 0.00 C ATOM 470 C LYS A 36 8.632 3.651 -0.017 1.00 0.00 C ATOM 471 O LYS A 36 8.579 2.522 -0.458 1.00 0.00 O ATOM 472 CB LYS A 36 11.103 3.317 0.264 1.00 0.00 C ATOM 473 CG LYS A 36 11.921 3.590 -0.966 1.00 0.00 C ATOM 474 CD LYS A 36 12.982 2.492 -1.154 1.00 0.00 C ATOM 475 CE LYS A 36 13.946 2.476 0.041 1.00 0.00 C ATOM 476 NZ LYS A 36 14.328 3.862 0.438 1.00 0.00 N ATOM 0 H LYS A 36 10.627 4.614 2.267 1.00 0.00 H new ATOM 0 HA LYS A 36 10.077 5.077 -0.515 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.714 3.407 1.162 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.708 2.301 0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.272 3.632 -1.841 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.405 4.563 -0.881 1.00 0.00 H new ATOM 0 HD2 LYS A 36 12.497 1.521 -1.253 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.537 2.666 -2.076 1.00 0.00 H new ATOM 0 HE2 LYS A 36 13.477 1.968 0.884 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.840 1.908 -0.216 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.224 3.838 0.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 14.443 4.448 -0.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 13.584 4.268 1.040 1.00 0.00 H new ATOM 490 N ASN A 37 7.597 4.350 0.226 1.00 0.00 N ATOM 491 CA ASN A 37 6.273 3.857 -0.135 1.00 0.00 C ATOM 492 C ASN A 37 6.280 3.288 -1.548 1.00 0.00 C ATOM 493 O ASN A 37 6.046 3.988 -2.514 1.00 0.00 O ATOM 494 CB ASN A 37 5.302 5.024 -0.050 1.00 0.00 C ATOM 495 CG ASN A 37 3.953 4.485 0.314 1.00 0.00 C ATOM 496 OD1 ASN A 37 3.128 5.153 0.905 1.00 0.00 O ATOM 497 ND2 ASN A 37 3.694 3.280 -0.020 1.00 0.00 N ATOM 0 H ASN A 37 7.609 5.267 0.671 1.00 0.00 H new ATOM 0 HA ASN A 37 5.974 3.059 0.545 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.638 5.744 0.696 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.256 5.551 -1.003 1.00 0.00 H new ATOM 0 HD21 ASN A 37 2.788 2.871 0.209 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.393 2.727 -0.516 1.00 0.00 H new ATOM 504 N GLN A 38 6.556 2.023 -1.630 1.00 0.00 N ATOM 505 CA GLN A 38 6.572 1.354 -2.953 1.00 0.00 C ATOM 506 C GLN A 38 5.329 0.489 -3.092 1.00 0.00 C ATOM 507 O GLN A 38 4.680 0.179 -2.117 1.00 0.00 O ATOM 508 CB GLN A 38 7.827 0.481 -3.054 1.00 0.00 C ATOM 509 CG GLN A 38 8.064 0.095 -4.521 1.00 0.00 C ATOM 510 CD GLN A 38 9.436 -0.573 -4.660 1.00 0.00 C ATOM 511 OE1 GLN A 38 9.643 -1.418 -5.507 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.398 -0.220 -3.852 1.00 0.00 N ATOM 0 H GLN A 38 6.772 1.421 -0.836 1.00 0.00 H new ATOM 0 HA GLN A 38 6.582 2.098 -3.749 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.691 1.020 -2.664 1.00 0.00 H new ATOM 0 HB3 GLN A 38 7.710 -0.415 -2.445 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.281 -0.584 -4.860 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.014 0.981 -5.154 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.230 0.489 -3.138 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.318 -0.653 -3.934 1.00 0.00 H new ATOM 521 N CYS A 39 5.052 0.090 -4.295 1.00 0.00 N ATOM 522 CA CYS A 39 3.830 -0.709 -4.557 1.00 0.00 C ATOM 523 C CYS A 39 4.294 -2.018 -5.165 1.00 0.00 C ATOM 524 O CYS A 39 4.123 -2.267 -6.344 1.00 0.00 O ATOM 525 CB CYS A 39 2.931 0.064 -5.546 1.00 0.00 C ATOM 526 SG CYS A 39 1.465 0.897 -4.882 1.00 0.00 S ATOM 0 H CYS A 39 5.625 0.285 -5.116 1.00 0.00 H new ATOM 0 HA CYS A 39 3.255 -0.894 -3.649 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.547 0.814 -6.042 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.600 -0.635 -6.314 1.00 0.00 H new ATOM 531 N VAL A 40 4.889 -2.834 -4.348 1.00 0.00 N ATOM 532 CA VAL A 40 5.535 -4.055 -4.916 1.00 0.00 C ATOM 533 C VAL A 40 4.671 -5.333 -4.853 1.00 0.00 C ATOM 534 O VAL A 40 4.193 -5.747 -3.825 1.00 0.00 O ATOM 535 CB VAL A 40 6.865 -4.239 -4.197 1.00 0.00 C ATOM 536 CG1 VAL A 40 7.022 -5.650 -3.606 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.992 -3.999 -5.197 1.00 0.00 C ATOM 0 H VAL A 40 4.959 -2.719 -3.337 1.00 0.00 H new ATOM 0 HA VAL A 40 5.677 -3.898 -5.985 1.00 0.00 H new ATOM 0 HB VAL A 40 6.901 -3.528 -3.371 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.986 -5.729 -3.104 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.223 -5.835 -2.888 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.968 -6.388 -4.406 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.953 -4.127 -4.699 1.00 0.00 H new ATOM 0 HG22 VAL A 40 7.910 -4.713 -6.016 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.919 -2.985 -5.591 1.00 0.00 H new ATOM 547 N THR A 41 4.451 -5.840 -6.025 1.00 0.00 N ATOM 548 CA THR A 41 3.803 -7.190 -6.236 1.00 0.00 C ATOM 549 C THR A 41 3.862 -8.103 -5.006 1.00 0.00 C ATOM 550 O THR A 41 4.733 -7.989 -4.168 1.00 0.00 O ATOM 551 CB THR A 41 4.536 -7.886 -7.385 1.00 0.00 C ATOM 552 OG1 THR A 41 3.657 -8.917 -7.809 1.00 0.00 O ATOM 553 CG2 THR A 41 5.788 -8.613 -6.889 1.00 0.00 C ATOM 0 H THR A 41 4.699 -5.365 -6.893 1.00 0.00 H new ATOM 0 HA THR A 41 2.749 -7.014 -6.449 1.00 0.00 H new ATOM 0 HB THR A 41 4.810 -7.155 -8.145 1.00 0.00 H new ATOM 0 HG1 THR A 41 4.064 -9.409 -8.552 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.285 -9.097 -7.730 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.468 -7.895 -6.430 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.504 -9.366 -6.154 1.00 0.00 H new ATOM 561 N GLY A 42 2.923 -9.026 -4.958 1.00 0.00 N ATOM 562 CA GLY A 42 2.875 -9.996 -3.825 1.00 0.00 C ATOM 563 C GLY A 42 1.438 -10.126 -3.302 1.00 0.00 C ATOM 564 O GLY A 42 0.489 -9.944 -4.040 1.00 0.00 O ATOM 0 H GLY A 42 2.191 -9.144 -5.658 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.240 -10.969 -4.154 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.533 -9.663 -3.023 1.00 0.00 H new ATOM 568 N GLU A 43 1.309 -10.429 -2.039 1.00 0.00 N ATOM 569 CA GLU A 43 -0.042 -10.584 -1.454 1.00 0.00 C ATOM 570 C GLU A 43 -0.017 -10.229 0.033 1.00 0.00 C ATOM 571 O GLU A 43 0.733 -10.809 0.792 1.00 0.00 O ATOM 572 CB GLU A 43 -0.488 -12.045 -1.601 1.00 0.00 C ATOM 573 CG GLU A 43 -0.958 -12.300 -3.034 1.00 0.00 C ATOM 574 CD GLU A 43 -1.505 -13.726 -3.134 1.00 0.00 C ATOM 575 OE1 GLU A 43 -2.223 -14.096 -2.218 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.172 -14.366 -4.117 1.00 0.00 O ATOM 0 H GLU A 43 2.084 -10.575 -1.392 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.732 -9.919 -1.974 1.00 0.00 H new ATOM 0 HB2 GLU A 43 0.337 -12.713 -1.354 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -1.294 -12.261 -0.900 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.729 -11.581 -3.311 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -0.131 -12.164 -3.731 1.00 0.00 H new ATOM 583 N GLY A 44 -0.830 -9.281 0.431 1.00 0.00 N ATOM 584 CA GLY A 44 -0.848 -8.914 1.863 1.00 0.00 C ATOM 585 C GLY A 44 -1.983 -8.461 2.777 1.00 0.00 C ATOM 586 O GLY A 44 -2.707 -9.272 3.323 1.00 0.00 O ATOM 0 H GLY A 44 -1.468 -8.759 -0.169 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.433 -9.787 2.367 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.108 -8.118 1.943 1.00 0.00 H new ATOM 590 N THR A 45 -2.110 -7.170 2.917 1.00 0.00 N ATOM 591 CA THR A 45 -3.112 -6.614 3.807 1.00 0.00 C ATOM 592 C THR A 45 -3.995 -5.549 3.082 1.00 0.00 C ATOM 593 O THR A 45 -3.557 -4.445 2.852 1.00 0.00 O ATOM 594 CB THR A 45 -2.344 -5.937 4.893 1.00 0.00 C ATOM 595 OG1 THR A 45 -0.981 -6.205 4.597 1.00 0.00 O ATOM 596 CG2 THR A 45 -2.597 -6.582 6.252 1.00 0.00 C ATOM 0 H THR A 45 -1.538 -6.479 2.431 1.00 0.00 H new ATOM 0 HA THR A 45 -3.778 -7.397 4.171 1.00 0.00 H new ATOM 0 HB THR A 45 -2.620 -4.884 4.938 1.00 0.00 H new ATOM 0 HG1 THR A 45 -0.411 -5.785 5.274 1.00 0.00 H new ATOM 0 HG21 THR A 45 -2.020 -6.060 7.015 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.658 -6.519 6.493 1.00 0.00 H new ATOM 0 HG23 THR A 45 -2.294 -7.629 6.220 1.00 0.00 H new ATOM 604 N PRO A 46 -5.222 -5.898 2.732 1.00 0.00 N ATOM 605 CA PRO A 46 -6.132 -4.933 2.098 1.00 0.00 C ATOM 606 C PRO A 46 -6.577 -3.867 3.112 1.00 0.00 C ATOM 607 O PRO A 46 -7.418 -4.121 3.951 1.00 0.00 O ATOM 608 CB PRO A 46 -7.341 -5.770 1.649 1.00 0.00 C ATOM 609 CG PRO A 46 -7.107 -7.228 2.151 1.00 0.00 C ATOM 610 CD PRO A 46 -5.773 -7.246 2.904 1.00 0.00 C ATOM 0 HA PRO A 46 -5.658 -4.407 1.269 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.264 -5.364 2.063 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.442 -5.749 0.564 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.920 -7.544 2.804 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.083 -7.923 1.312 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -5.918 -7.482 3.958 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -5.101 -8.002 2.498 1.00 0.00 H new ATOM 618 N LYS A 47 -6.002 -2.693 3.012 1.00 0.00 N ATOM 619 CA LYS A 47 -6.359 -1.615 3.970 1.00 0.00 C ATOM 620 C LYS A 47 -7.911 -1.470 4.080 1.00 0.00 C ATOM 621 O LYS A 47 -8.576 -1.310 3.075 1.00 0.00 O ATOM 622 CB LYS A 47 -5.770 -0.289 3.446 1.00 0.00 C ATOM 623 CG LYS A 47 -6.147 0.858 4.419 1.00 0.00 C ATOM 624 CD LYS A 47 -4.898 1.521 5.042 1.00 0.00 C ATOM 625 CE LYS A 47 -5.228 1.920 6.480 1.00 0.00 C ATOM 626 NZ LYS A 47 -5.264 0.716 7.359 1.00 0.00 N ATOM 0 H LYS A 47 -5.306 -2.441 2.311 1.00 0.00 H new ATOM 0 HA LYS A 47 -5.959 -1.859 4.954 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -4.686 -0.368 3.361 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -6.154 -0.076 2.448 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -6.729 1.610 3.886 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -6.784 0.466 5.212 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -4.054 0.831 5.024 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -4.606 2.397 4.463 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -4.483 2.625 6.849 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -6.191 2.429 6.511 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -6.021 0.823 8.064 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -5.446 -0.130 6.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -4.350 0.614 7.845 1.00 0.00 H new ATOM 640 N PRO A 48 -8.471 -1.528 5.302 1.00 0.00 N ATOM 641 CA PRO A 48 -9.899 -1.244 5.481 1.00 0.00 C ATOM 642 C PRO A 48 -10.180 0.244 5.242 1.00 0.00 C ATOM 643 O PRO A 48 -9.422 1.093 5.666 1.00 0.00 O ATOM 644 CB PRO A 48 -10.203 -1.597 6.947 1.00 0.00 C ATOM 645 CG PRO A 48 -8.858 -1.993 7.621 1.00 0.00 C ATOM 646 CD PRO A 48 -7.766 -1.930 6.543 1.00 0.00 C ATOM 0 HA PRO A 48 -10.513 -1.811 4.781 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -10.654 -0.748 7.460 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -10.917 -2.419 7.003 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -8.626 -1.314 8.442 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -8.922 -2.995 8.044 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -6.992 -1.210 6.808 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -7.275 -2.896 6.422 1.00 0.00 H new ATOM 654 N GLN A 49 -11.258 0.531 4.567 1.00 0.00 N ATOM 655 CA GLN A 49 -11.586 1.947 4.298 1.00 0.00 C ATOM 656 C GLN A 49 -12.427 2.531 5.436 1.00 0.00 C ATOM 657 O GLN A 49 -13.044 1.731 6.119 1.00 0.00 O ATOM 658 CB GLN A 49 -12.368 2.038 2.988 1.00 0.00 C ATOM 659 CG GLN A 49 -13.692 1.285 3.145 1.00 0.00 C ATOM 660 CD GLN A 49 -13.987 0.487 1.869 1.00 0.00 C ATOM 661 OE1 GLN A 49 -13.106 -0.091 1.263 1.00 0.00 O ATOM 662 NE2 GLN A 49 -15.215 0.429 1.430 1.00 0.00 N ATOM 0 H GLN A 49 -11.918 -0.152 4.195 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.660 2.517 4.223 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -12.556 3.081 2.733 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -11.786 1.610 2.172 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -13.640 0.613 4.002 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -14.501 1.989 3.340 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -15.960 0.911 1.933 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -15.430 -0.099 0.584 1.00 0.00 H new TER 671 GLN A 49