USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 316 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 VAL N :NH3+ -170:sc= -0.63 (180deg=-0.894) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 126:sc= 1.09 USER MOD Single : A 7 THR OG1 : rot -59:sc= 0.866 USER MOD Single : A 9 SER OG : rot 180:sc= 0.151 USER MOD Single : A 11 GLN : amide:sc= -0.0278 X(o=-0.028,f=-0.074) USER MOD Single : A 12 ASN : amide:sc= -5.06! C(o=-5.1!,f=-7!) USER MOD Single : A 19 SER OG : rot 59:sc= 0.866! USER MOD Single : A 20 ASN : amide:sc= -0.107 X(o=-0.11,f=-0.0042) USER MOD Single : A 24 GLN :FLIP amide:sc= -0.224 F(o=-1.7!,f=-0.22) USER MOD Single : A 26 ASN :FLIP amide:sc= -5.18! C(o=-5.7!,f=-5.2!) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN :FLIP amide:sc= -8.47! C(o=-16!,f=-8.5!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.522 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -14.836 5.718 -6.187 1.00 0.00 N ATOM 2 CA VAL A 1 -14.757 5.856 -4.706 1.00 0.00 C ATOM 3 C VAL A 1 -13.288 5.970 -4.281 1.00 0.00 C ATOM 4 O VAL A 1 -12.407 5.442 -4.933 1.00 0.00 O ATOM 5 CB VAL A 1 -15.401 4.646 -4.024 1.00 0.00 C ATOM 6 CG1 VAL A 1 -16.181 5.117 -2.795 1.00 0.00 C ATOM 7 CG2 VAL A 1 -16.369 3.973 -5.003 1.00 0.00 C ATOM 0 H1 VAL A 1 -15.826 5.811 -6.492 1.00 0.00 H new ATOM 0 H2 VAL A 1 -14.264 6.462 -6.636 1.00 0.00 H new ATOM 0 H3 VAL A 1 -14.473 4.785 -6.469 1.00 0.00 H new ATOM 0 HA VAL A 1 -15.295 6.755 -4.404 1.00 0.00 H new ATOM 0 HB VAL A 1 -14.628 3.939 -3.723 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -16.642 4.259 -2.306 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -15.501 5.610 -2.100 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -16.956 5.818 -3.103 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -16.831 3.110 -4.523 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -17.143 4.683 -5.296 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -15.823 3.646 -5.888 1.00 0.00 H new ATOM 19 N VAL A 2 -13.059 6.657 -3.190 1.00 0.00 N ATOM 20 CA VAL A 2 -11.653 6.861 -2.720 1.00 0.00 C ATOM 21 C VAL A 2 -11.324 5.936 -1.539 1.00 0.00 C ATOM 22 O VAL A 2 -12.195 5.273 -1.008 1.00 0.00 O ATOM 23 CB VAL A 2 -11.511 8.323 -2.272 1.00 0.00 C ATOM 24 CG1 VAL A 2 -10.024 8.725 -2.245 1.00 0.00 C ATOM 25 CG2 VAL A 2 -12.263 9.218 -3.264 1.00 0.00 C ATOM 0 H VAL A 2 -13.779 7.083 -2.607 1.00 0.00 H new ATOM 0 HA VAL A 2 -10.964 6.629 -3.532 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.926 8.440 -1.271 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.934 9.763 -1.926 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -9.486 8.083 -1.547 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -9.599 8.613 -3.242 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.170 10.260 -2.957 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -11.838 9.094 -4.260 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -13.316 8.937 -3.281 1.00 0.00 H new ATOM 35 N TYR A 3 -10.060 5.905 -1.167 1.00 0.00 N ATOM 36 CA TYR A 3 -9.639 5.037 -0.019 1.00 0.00 C ATOM 37 C TYR A 3 -8.934 5.864 1.050 1.00 0.00 C ATOM 38 O TYR A 3 -8.880 7.076 0.977 1.00 0.00 O ATOM 39 CB TYR A 3 -8.660 3.964 -0.515 1.00 0.00 C ATOM 40 CG TYR A 3 -9.438 2.874 -1.252 1.00 0.00 C ATOM 41 CD1 TYR A 3 -10.158 1.929 -0.547 1.00 0.00 C ATOM 42 CD2 TYR A 3 -9.430 2.816 -2.629 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.865 0.948 -1.209 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.139 1.835 -3.292 1.00 0.00 C ATOM 45 CZ TYR A 3 -10.859 0.892 -2.587 1.00 0.00 C ATOM 46 OH TYR A 3 -11.575 -0.083 -3.249 1.00 0.00 O ATOM 0 H TYR A 3 -9.310 6.439 -1.606 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.532 4.577 0.403 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.919 4.410 -1.178 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.117 3.534 0.326 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -10.167 1.959 0.533 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -8.865 3.543 -3.193 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -11.427 0.219 -0.645 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -10.130 1.805 -4.372 1.00 0.00 H new ATOM 0 HH TYR A 3 -11.460 0.026 -4.216 1.00 0.00 H new ATOM 56 N THR A 4 -8.418 5.180 2.027 1.00 0.00 N ATOM 57 CA THR A 4 -7.674 5.871 3.105 1.00 0.00 C ATOM 58 C THR A 4 -6.191 5.700 2.853 1.00 0.00 C ATOM 59 O THR A 4 -5.805 4.997 1.956 1.00 0.00 O ATOM 60 CB THR A 4 -8.021 5.219 4.436 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.737 4.044 4.090 1.00 0.00 O ATOM 62 CG2 THR A 4 -9.007 6.063 5.232 1.00 0.00 C ATOM 0 H THR A 4 -8.481 4.167 2.124 1.00 0.00 H new ATOM 0 HA THR A 4 -7.936 6.929 3.126 1.00 0.00 H new ATOM 0 HB THR A 4 -7.114 5.067 5.021 1.00 0.00 H new ATOM 0 HG1 THR A 4 -8.317 3.268 4.515 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.232 5.567 6.176 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.570 7.041 5.432 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.926 6.186 4.659 1.00 0.00 H new ATOM 70 N ASP A 5 -5.382 6.357 3.620 1.00 0.00 N ATOM 71 CA ASP A 5 -3.937 6.156 3.450 1.00 0.00 C ATOM 72 C ASP A 5 -3.484 5.031 4.372 1.00 0.00 C ATOM 73 O ASP A 5 -4.072 4.799 5.410 1.00 0.00 O ATOM 74 CB ASP A 5 -3.204 7.427 3.836 1.00 0.00 C ATOM 75 CG ASP A 5 -4.106 8.645 3.607 1.00 0.00 C ATOM 76 OD1 ASP A 5 -4.931 8.550 2.715 1.00 0.00 O ATOM 77 OD2 ASP A 5 -3.914 9.603 4.337 1.00 0.00 O ATOM 0 H ASP A 5 -5.658 7.016 4.348 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.721 5.905 2.412 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.903 7.379 4.883 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.292 7.524 3.246 1.00 0.00 H new ATOM 82 N CYS A 6 -2.450 4.364 3.986 1.00 0.00 N ATOM 83 CA CYS A 6 -1.937 3.265 4.840 1.00 0.00 C ATOM 84 C CYS A 6 -1.197 3.809 6.034 1.00 0.00 C ATOM 85 O CYS A 6 -1.059 5.000 6.218 1.00 0.00 O ATOM 86 CB CYS A 6 -0.926 2.434 4.045 1.00 0.00 C ATOM 87 SG CYS A 6 -1.506 0.950 3.233 1.00 0.00 S ATOM 0 H CYS A 6 -1.935 4.526 3.121 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.793 2.671 5.161 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -0.488 3.080 3.284 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.122 2.150 4.723 1.00 0.00 H new ATOM 92 N THR A 7 -0.734 2.900 6.808 1.00 0.00 N ATOM 93 CA THR A 7 0.064 3.271 8.007 1.00 0.00 C ATOM 94 C THR A 7 1.051 2.168 8.314 1.00 0.00 C ATOM 95 O THR A 7 1.614 2.106 9.386 1.00 0.00 O ATOM 96 CB THR A 7 -0.866 3.480 9.205 1.00 0.00 C ATOM 97 OG1 THR A 7 0.000 3.594 10.328 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.708 2.231 9.477 1.00 0.00 C ATOM 0 H THR A 7 -0.868 1.898 6.671 1.00 0.00 H new ATOM 0 HA THR A 7 0.604 4.197 7.810 1.00 0.00 H new ATOM 0 HB THR A 7 -1.518 4.334 9.024 1.00 0.00 H new ATOM 0 HG1 THR A 7 0.537 2.778 10.411 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.358 2.410 10.333 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.316 2.004 8.601 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.050 1.388 9.691 1.00 0.00 H new ATOM 106 N GLU A 8 1.249 1.343 7.342 1.00 0.00 N ATOM 107 CA GLU A 8 2.171 0.191 7.504 1.00 0.00 C ATOM 108 C GLU A 8 2.631 -0.320 6.152 1.00 0.00 C ATOM 109 O GLU A 8 2.178 0.134 5.118 1.00 0.00 O ATOM 110 CB GLU A 8 1.423 -0.940 8.221 1.00 0.00 C ATOM 111 CG GLU A 8 1.881 -1.026 9.672 1.00 0.00 C ATOM 112 CD GLU A 8 3.295 -1.602 9.727 1.00 0.00 C ATOM 113 OE1 GLU A 8 3.405 -2.793 9.484 1.00 0.00 O ATOM 114 OE2 GLU A 8 4.187 -0.820 10.009 1.00 0.00 O ATOM 0 H GLU A 8 0.807 1.414 6.425 1.00 0.00 H new ATOM 0 HA GLU A 8 3.040 0.513 8.079 1.00 0.00 H new ATOM 0 HB2 GLU A 8 0.349 -0.761 8.180 1.00 0.00 H new ATOM 0 HB3 GLU A 8 1.608 -1.888 7.715 1.00 0.00 H new ATOM 0 HG2 GLU A 8 1.862 -0.037 10.130 1.00 0.00 H new ATOM 0 HG3 GLU A 8 1.198 -1.655 10.243 1.00 0.00 H new ATOM 121 N SER A 9 3.520 -1.265 6.189 1.00 0.00 N ATOM 122 CA SER A 9 4.027 -1.840 4.952 1.00 0.00 C ATOM 123 C SER A 9 2.992 -2.795 4.382 1.00 0.00 C ATOM 124 O SER A 9 1.857 -2.834 4.831 1.00 0.00 O ATOM 125 CB SER A 9 5.299 -2.601 5.295 1.00 0.00 C ATOM 126 OG SER A 9 5.614 -2.168 6.610 1.00 0.00 O ATOM 0 H SER A 9 3.914 -1.659 7.043 1.00 0.00 H new ATOM 0 HA SER A 9 4.231 -1.065 4.213 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.142 -3.679 5.257 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.103 -2.371 4.596 1.00 0.00 H new ATOM 0 HG SER A 9 6.431 -2.616 6.915 1.00 0.00 H new ATOM 132 N GLY A 10 3.409 -3.513 3.392 1.00 0.00 N ATOM 133 CA GLY A 10 2.507 -4.521 2.737 1.00 0.00 C ATOM 134 C GLY A 10 0.986 -4.581 2.631 1.00 0.00 C ATOM 135 O GLY A 10 0.411 -5.616 2.355 1.00 0.00 O ATOM 0 H GLY A 10 4.346 -3.455 2.993 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.851 -4.558 1.703 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.782 -5.469 3.199 1.00 0.00 H new ATOM 139 N GLN A 11 0.372 -3.456 2.856 1.00 0.00 N ATOM 140 CA GLN A 11 -1.121 -3.373 2.701 1.00 0.00 C ATOM 141 C GLN A 11 -1.431 -3.033 1.245 1.00 0.00 C ATOM 142 O GLN A 11 -0.550 -3.126 0.413 1.00 0.00 O ATOM 143 CB GLN A 11 -1.662 -2.295 3.637 1.00 0.00 C ATOM 144 CG GLN A 11 -2.085 -2.948 4.958 1.00 0.00 C ATOM 145 CD GLN A 11 -2.661 -1.883 5.889 1.00 0.00 C ATOM 146 OE1 GLN A 11 -3.770 -2.002 6.370 1.00 0.00 O ATOM 147 NE2 GLN A 11 -1.945 -0.830 6.169 1.00 0.00 N ATOM 0 H GLN A 11 0.829 -2.589 3.140 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.594 -4.321 2.959 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -0.900 -1.537 3.819 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.512 -1.789 3.178 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -2.828 -3.724 4.771 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.229 -3.433 5.427 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -1.013 -0.725 5.768 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -2.317 -0.111 6.789 1.00 0.00 H new ATOM 156 N ASN A 12 -2.658 -2.652 0.930 1.00 0.00 N ATOM 157 CA ASN A 12 -2.923 -2.365 -0.521 1.00 0.00 C ATOM 158 C ASN A 12 -4.014 -1.339 -0.828 1.00 0.00 C ATOM 159 O ASN A 12 -3.753 -0.380 -1.525 1.00 0.00 O ATOM 160 CB ASN A 12 -3.276 -3.664 -1.224 1.00 0.00 C ATOM 161 CG ASN A 12 -2.072 -4.607 -1.174 1.00 0.00 C ATOM 162 OD1 ASN A 12 -1.785 -5.210 -0.161 1.00 0.00 O ATOM 163 ND2 ASN A 12 -1.340 -4.763 -2.245 1.00 0.00 N ATOM 0 H ASN A 12 -3.441 -2.534 1.573 1.00 0.00 H new ATOM 0 HA ASN A 12 -1.999 -1.915 -0.883 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -4.137 -4.129 -0.744 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -3.556 -3.467 -2.259 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -0.534 -5.388 -2.225 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -1.574 -4.260 -3.101 1.00 0.00 H new ATOM 170 N LEU A 13 -5.192 -1.535 -0.339 1.00 0.00 N ATOM 171 CA LEU A 13 -6.289 -0.599 -0.743 1.00 0.00 C ATOM 172 C LEU A 13 -6.152 0.734 -0.022 1.00 0.00 C ATOM 173 O LEU A 13 -7.118 1.314 0.433 1.00 0.00 O ATOM 174 CB LEU A 13 -7.664 -1.213 -0.405 1.00 0.00 C ATOM 175 CG LEU A 13 -8.085 -2.223 -1.488 1.00 0.00 C ATOM 176 CD1 LEU A 13 -9.428 -2.862 -1.078 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.259 -1.515 -2.848 1.00 0.00 C ATOM 0 H LEU A 13 -5.453 -2.279 0.308 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.213 -0.435 -1.818 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.619 -1.709 0.565 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.412 -0.424 -0.325 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.312 -2.986 -1.584 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.737 -3.580 -1.838 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -9.311 -3.373 -0.122 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -10.187 -2.085 -0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.557 -2.244 -3.602 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.027 -0.747 -2.763 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.316 -1.054 -3.141 1.00 0.00 H new ATOM 189 N CYS A 14 -4.947 1.182 0.062 1.00 0.00 N ATOM 190 CA CYS A 14 -4.682 2.488 0.672 1.00 0.00 C ATOM 191 C CYS A 14 -3.932 3.327 -0.319 1.00 0.00 C ATOM 192 O CYS A 14 -4.112 3.197 -1.503 1.00 0.00 O ATOM 193 CB CYS A 14 -3.763 2.283 1.852 1.00 0.00 C ATOM 194 SG CYS A 14 -2.131 1.636 1.467 1.00 0.00 S ATOM 0 H CYS A 14 -4.121 0.687 -0.273 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.618 2.960 0.970 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.643 3.237 2.366 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -4.247 1.602 2.552 1.00 0.00 H new ATOM 199 N LEU A 15 -3.102 4.168 0.198 1.00 0.00 N ATOM 200 CA LEU A 15 -2.238 4.992 -0.674 1.00 0.00 C ATOM 201 C LEU A 15 -0.815 4.671 -0.359 1.00 0.00 C ATOM 202 O LEU A 15 -0.308 4.999 0.697 1.00 0.00 O ATOM 203 CB LEU A 15 -2.533 6.440 -0.436 1.00 0.00 C ATOM 204 CG LEU A 15 -3.946 6.675 -0.928 1.00 0.00 C ATOM 205 CD1 LEU A 15 -4.622 7.710 -0.061 1.00 0.00 C ATOM 206 CD2 LEU A 15 -3.903 7.125 -2.383 1.00 0.00 C ATOM 0 H LEU A 15 -2.981 4.324 1.199 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.427 4.778 -1.726 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.444 6.686 0.622 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.825 7.074 -0.971 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.521 5.751 -0.865 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -5.638 7.876 -0.418 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.653 7.357 0.970 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.063 8.645 -0.108 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -4.918 7.295 -2.741 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.331 8.049 -2.461 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.429 6.353 -2.989 1.00 0.00 H new ATOM 218 N CYS A 16 -0.204 4.041 -1.292 1.00 0.00 N ATOM 219 CA CYS A 16 1.155 3.519 -1.050 1.00 0.00 C ATOM 220 C CYS A 16 2.231 4.370 -1.738 1.00 0.00 C ATOM 221 O CYS A 16 3.084 4.928 -1.074 1.00 0.00 O ATOM 222 CB CYS A 16 1.154 2.092 -1.574 1.00 0.00 C ATOM 223 SG CYS A 16 0.308 0.855 -0.549 1.00 0.00 S ATOM 0 H CYS A 16 -0.583 3.860 -2.221 1.00 0.00 H new ATOM 0 HA CYS A 16 1.400 3.553 0.012 1.00 0.00 H new ATOM 0 HB2 CYS A 16 0.692 2.091 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.189 1.776 -1.706 1.00 0.00 H new ATOM 228 N GLU A 17 2.185 4.458 -3.042 1.00 0.00 N ATOM 229 CA GLU A 17 3.214 5.289 -3.745 1.00 0.00 C ATOM 230 C GLU A 17 2.667 6.689 -4.026 1.00 0.00 C ATOM 231 O GLU A 17 2.010 6.915 -5.024 1.00 0.00 O ATOM 232 CB GLU A 17 3.590 4.623 -5.069 1.00 0.00 C ATOM 233 CG GLU A 17 4.654 5.476 -5.772 1.00 0.00 C ATOM 234 CD GLU A 17 5.775 4.569 -6.287 1.00 0.00 C ATOM 235 OE1 GLU A 17 5.519 3.899 -7.273 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.826 4.601 -5.667 1.00 0.00 O ATOM 0 H GLU A 17 1.497 4.003 -3.642 1.00 0.00 H new ATOM 0 HA GLU A 17 4.093 5.371 -3.106 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.971 3.618 -4.890 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.709 4.522 -5.703 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.206 6.025 -6.600 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.058 6.215 -5.081 1.00 0.00 H new ATOM 243 N GLY A 18 2.951 7.604 -3.139 1.00 0.00 N ATOM 244 CA GLY A 18 2.467 9.000 -3.344 1.00 0.00 C ATOM 245 C GLY A 18 0.961 9.094 -3.097 1.00 0.00 C ATOM 246 O GLY A 18 0.509 8.996 -1.973 1.00 0.00 O ATOM 0 H GLY A 18 3.492 7.448 -2.289 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.994 9.675 -2.669 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.694 9.323 -4.360 1.00 0.00 H new ATOM 250 N SER A 19 0.221 9.279 -4.162 1.00 0.00 N ATOM 251 CA SER A 19 -1.250 9.399 -4.038 1.00 0.00 C ATOM 252 C SER A 19 -1.915 8.309 -4.809 1.00 0.00 C ATOM 253 O SER A 19 -3.123 8.215 -4.891 1.00 0.00 O ATOM 254 CB SER A 19 -1.663 10.724 -4.610 1.00 0.00 C ATOM 255 OG SER A 19 -2.572 10.391 -5.650 1.00 0.00 O ATOM 0 H SER A 19 0.582 9.351 -5.113 1.00 0.00 H new ATOM 0 HA SER A 19 -1.541 9.323 -2.990 1.00 0.00 H new ATOM 0 HB2 SER A 19 -2.135 11.353 -3.855 1.00 0.00 H new ATOM 0 HB3 SER A 19 -0.805 11.276 -4.994 1.00 0.00 H new ATOM 0 HG SER A 19 -3.327 9.890 -5.277 1.00 0.00 H new ATOM 261 N ASN A 20 -1.102 7.521 -5.354 1.00 0.00 N ATOM 262 CA ASN A 20 -1.604 6.376 -6.152 1.00 0.00 C ATOM 263 C ASN A 20 -2.051 5.256 -5.221 1.00 0.00 C ATOM 264 O ASN A 20 -1.311 4.831 -4.335 1.00 0.00 O ATOM 265 CB ASN A 20 -0.487 5.860 -7.060 1.00 0.00 C ATOM 266 CG ASN A 20 0.162 7.035 -7.796 1.00 0.00 C ATOM 267 OD1 ASN A 20 1.369 7.126 -7.903 1.00 0.00 O ATOM 268 ND2 ASN A 20 -0.603 7.952 -8.322 1.00 0.00 N ATOM 0 H ASN A 20 -0.087 7.599 -5.296 1.00 0.00 H new ATOM 0 HA ASN A 20 -2.449 6.704 -6.757 1.00 0.00 H new ATOM 0 HB2 ASN A 20 0.260 5.331 -6.469 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -0.889 5.146 -7.778 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.187 8.739 -8.819 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -1.617 7.881 -8.236 1.00 0.00 H new ATOM 275 N VAL A 21 -3.254 4.801 -5.422 1.00 0.00 N ATOM 276 CA VAL A 21 -3.755 3.718 -4.570 1.00 0.00 C ATOM 277 C VAL A 21 -3.182 2.400 -5.018 1.00 0.00 C ATOM 278 O VAL A 21 -3.099 2.118 -6.198 1.00 0.00 O ATOM 279 CB VAL A 21 -5.308 3.648 -4.639 1.00 0.00 C ATOM 280 CG1 VAL A 21 -5.777 2.177 -4.737 1.00 0.00 C ATOM 281 CG2 VAL A 21 -5.941 4.245 -3.367 1.00 0.00 C ATOM 0 H VAL A 21 -3.900 5.136 -6.137 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.448 3.920 -3.544 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.618 4.213 -5.518 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.865 2.145 -4.784 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -5.361 1.722 -5.636 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.436 1.627 -3.860 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -7.027 4.185 -3.438 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.603 3.685 -2.495 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -5.641 5.288 -3.267 1.00 0.00 H new ATOM 291 N CYS A 22 -2.805 1.619 -4.072 1.00 0.00 N ATOM 292 CA CYS A 22 -2.370 0.233 -4.428 1.00 0.00 C ATOM 293 C CYS A 22 -3.577 -0.682 -4.475 1.00 0.00 C ATOM 294 O CYS A 22 -4.514 -0.530 -3.723 1.00 0.00 O ATOM 295 CB CYS A 22 -1.314 -0.277 -3.469 1.00 0.00 C ATOM 296 SG CYS A 22 0.227 -0.944 -4.189 1.00 0.00 S ATOM 0 H CYS A 22 -2.773 1.857 -3.081 1.00 0.00 H new ATOM 0 HA CYS A 22 -1.911 0.249 -5.416 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.046 0.539 -2.798 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.765 -1.058 -2.856 1.00 0.00 H new ATOM 301 N GLY A 23 -3.513 -1.625 -5.362 1.00 0.00 N ATOM 302 CA GLY A 23 -4.656 -2.491 -5.595 1.00 0.00 C ATOM 303 C GLY A 23 -4.286 -3.886 -5.222 1.00 0.00 C ATOM 304 O GLY A 23 -3.559 -4.568 -5.920 1.00 0.00 O ATOM 0 H GLY A 23 -2.695 -1.824 -5.939 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -5.509 -2.156 -5.005 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -4.955 -2.447 -6.642 1.00 0.00 H new ATOM 308 N GLN A 24 -4.787 -4.243 -4.122 1.00 0.00 N ATOM 309 CA GLN A 24 -4.555 -5.613 -3.572 1.00 0.00 C ATOM 310 C GLN A 24 -4.406 -6.631 -4.693 1.00 0.00 C ATOM 311 O GLN A 24 -5.253 -6.783 -5.553 1.00 0.00 O ATOM 312 CB GLN A 24 -5.752 -5.992 -2.698 1.00 0.00 C ATOM 313 CG GLN A 24 -5.478 -7.329 -2.015 1.00 0.00 C ATOM 314 CD GLN A 24 -6.431 -8.385 -2.574 1.00 0.00 C ATOM 315 OE1 GLN A 24 -6.620 -8.450 -3.865 1.00 0.00 O flip ATOM 316 NE2 GLN A 24 -7.015 -9.159 -1.844 1.00 0.00 N flip ATOM 0 H GLN A 24 -5.372 -3.645 -3.538 1.00 0.00 H new ATOM 0 HA GLN A 24 -3.635 -5.613 -2.988 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -5.930 -5.219 -1.950 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.654 -6.060 -3.307 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -4.444 -7.631 -2.182 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -5.613 -7.235 -0.937 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.873 -9.114 -0.835 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.648 -9.854 -2.240 1.00 0.00 H new ATOM 325 N GLY A 25 -3.304 -7.299 -4.624 1.00 0.00 N ATOM 326 CA GLY A 25 -2.891 -8.244 -5.683 1.00 0.00 C ATOM 327 C GLY A 25 -1.393 -8.051 -5.824 1.00 0.00 C ATOM 328 O GLY A 25 -0.665 -8.909 -6.283 1.00 0.00 O ATOM 0 H GLY A 25 -2.646 -7.227 -3.848 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.132 -9.271 -5.410 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.405 -8.034 -6.621 1.00 0.00 H new ATOM 332 N ASN A 26 -0.989 -6.879 -5.406 1.00 0.00 N ATOM 333 CA ASN A 26 0.415 -6.515 -5.361 1.00 0.00 C ATOM 334 C ASN A 26 0.809 -6.402 -3.884 1.00 0.00 C ATOM 335 O ASN A 26 0.116 -6.911 -3.027 1.00 0.00 O ATOM 336 CB ASN A 26 0.525 -5.152 -6.017 1.00 0.00 C ATOM 337 CG ASN A 26 -0.859 -4.703 -6.490 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.322 -3.552 -6.083 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 -1.529 -5.391 -7.234 1.00 0.00 N flip ATOM 0 H ASN A 26 -1.620 -6.145 -5.085 1.00 0.00 H new ATOM 0 HA ASN A 26 1.056 -7.240 -5.863 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.933 -4.428 -5.311 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.213 -5.197 -6.861 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -1.173 -6.291 -7.555 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -2.448 -5.069 -7.537 1.00 0.00 H new ATOM 346 N LYS A 27 1.899 -5.755 -3.610 1.00 0.00 N ATOM 347 CA LYS A 27 2.259 -5.533 -2.179 1.00 0.00 C ATOM 348 C LYS A 27 2.925 -4.175 -2.016 1.00 0.00 C ATOM 349 O LYS A 27 3.589 -3.701 -2.909 1.00 0.00 O ATOM 350 CB LYS A 27 3.217 -6.628 -1.694 1.00 0.00 C ATOM 351 CG LYS A 27 3.601 -6.325 -0.241 1.00 0.00 C ATOM 352 CD LYS A 27 4.253 -7.557 0.393 1.00 0.00 C ATOM 353 CE LYS A 27 4.649 -7.229 1.838 1.00 0.00 C ATOM 354 NZ LYS A 27 3.832 -8.032 2.793 1.00 0.00 N ATOM 0 H LYS A 27 2.550 -5.374 -4.297 1.00 0.00 H new ATOM 0 HA LYS A 27 1.346 -5.566 -1.584 1.00 0.00 H new ATOM 0 HB2 LYS A 27 2.742 -7.606 -1.765 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.107 -6.660 -2.323 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.289 -5.480 -0.206 1.00 0.00 H new ATOM 0 HG3 LYS A 27 2.715 -6.039 0.326 1.00 0.00 H new ATOM 0 HD2 LYS A 27 3.562 -8.399 0.375 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.132 -7.854 -0.179 1.00 0.00 H new ATOM 0 HE2 LYS A 27 5.708 -7.439 1.989 1.00 0.00 H new ATOM 0 HE3 LYS A 27 4.504 -6.166 2.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 4.110 -7.800 3.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 2.825 -7.811 2.659 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.991 -9.045 2.619 1.00 0.00 H new ATOM 368 N CYS A 28 2.714 -3.562 -0.889 1.00 0.00 N ATOM 369 CA CYS A 28 3.384 -2.267 -0.649 1.00 0.00 C ATOM 370 C CYS A 28 4.393 -2.416 0.428 1.00 0.00 C ATOM 371 O CYS A 28 4.353 -3.338 1.206 1.00 0.00 O ATOM 372 CB CYS A 28 2.404 -1.225 -0.214 1.00 0.00 C ATOM 373 SG CYS A 28 0.963 -0.922 -1.237 1.00 0.00 S ATOM 0 H CYS A 28 2.115 -3.898 -0.135 1.00 0.00 H new ATOM 0 HA CYS A 28 3.853 -1.961 -1.584 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.052 -1.496 0.781 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.944 -0.283 -0.115 1.00 0.00 H new ATOM 378 N ILE A 29 5.315 -1.537 0.417 1.00 0.00 N ATOM 379 CA ILE A 29 6.326 -1.541 1.506 1.00 0.00 C ATOM 380 C ILE A 29 6.642 -0.116 1.925 1.00 0.00 C ATOM 381 O ILE A 29 6.974 0.708 1.105 1.00 0.00 O ATOM 382 CB ILE A 29 7.608 -2.199 1.018 1.00 0.00 C ATOM 383 CG1 ILE A 29 7.336 -3.574 0.365 1.00 0.00 C ATOM 384 CG2 ILE A 29 8.562 -2.389 2.201 1.00 0.00 C ATOM 385 CD1 ILE A 29 7.013 -4.628 1.443 1.00 0.00 C ATOM 0 H ILE A 29 5.428 -0.810 -0.289 1.00 0.00 H new ATOM 0 HA ILE A 29 5.922 -2.095 2.353 1.00 0.00 H new ATOM 0 HB ILE A 29 8.052 -1.547 0.265 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.504 -3.493 -0.334 1.00 0.00 H new ATOM 0 HG13 ILE A 29 8.206 -3.889 -0.211 1.00 0.00 H new ATOM 0 HG21 ILE A 29 9.482 -2.860 1.855 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.795 -1.419 2.640 1.00 0.00 H new ATOM 0 HG23 ILE A 29 8.090 -3.023 2.951 1.00 0.00 H new ATOM 0 HD11 ILE A 29 6.824 -5.590 0.966 1.00 0.00 H new ATOM 0 HD12 ILE A 29 7.858 -4.721 2.126 1.00 0.00 H new ATOM 0 HD13 ILE A 29 6.128 -4.319 2.000 1.00 0.00 H new ATOM 397 N LEU A 30 6.533 0.148 3.199 1.00 0.00 N ATOM 398 CA LEU A 30 6.855 1.529 3.676 1.00 0.00 C ATOM 399 C LEU A 30 8.369 1.727 3.727 1.00 0.00 C ATOM 400 O LEU A 30 9.046 1.098 4.526 1.00 0.00 O ATOM 401 CB LEU A 30 6.310 1.723 5.106 1.00 0.00 C ATOM 402 CG LEU A 30 4.805 2.050 5.114 1.00 0.00 C ATOM 403 CD1 LEU A 30 4.395 2.383 6.545 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.489 3.268 4.231 1.00 0.00 C ATOM 0 H LEU A 30 6.242 -0.514 3.918 1.00 0.00 H new ATOM 0 HA LEU A 30 6.403 2.244 2.989 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.487 0.818 5.687 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.858 2.528 5.596 1.00 0.00 H new ATOM 0 HG LEU A 30 4.262 1.188 4.727 1.00 0.00 H new ATOM 0 HD11 LEU A 30 3.331 2.618 6.573 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.595 1.527 7.189 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.966 3.242 6.896 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.418 3.470 4.260 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.033 4.137 4.602 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.792 3.061 3.204 1.00 0.00 H new ATOM 416 N GLY A 31 8.856 2.635 2.883 1.00 0.00 N ATOM 417 CA GLY A 31 10.321 2.918 2.820 1.00 0.00 C ATOM 418 C GLY A 31 11.348 2.895 3.943 1.00 0.00 C ATOM 419 O GLY A 31 12.215 2.043 3.985 1.00 0.00 O ATOM 0 H GLY A 31 8.287 3.185 2.240 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.708 2.225 2.073 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.394 3.919 2.394 1.00 0.00 H new ATOM 423 N SER A 32 11.223 3.840 4.835 1.00 0.00 N ATOM 424 CA SER A 32 12.127 3.890 5.977 1.00 0.00 C ATOM 425 C SER A 32 11.318 4.256 7.206 1.00 0.00 C ATOM 426 O SER A 32 10.189 3.863 7.345 1.00 0.00 O ATOM 427 CB SER A 32 13.238 4.923 5.696 1.00 0.00 C ATOM 428 OG SER A 32 14.371 4.404 6.379 1.00 0.00 O ATOM 0 H SER A 32 10.520 4.579 4.805 1.00 0.00 H new ATOM 0 HA SER A 32 12.604 2.925 6.148 1.00 0.00 H new ATOM 0 HB2 SER A 32 13.428 5.024 4.627 1.00 0.00 H new ATOM 0 HB3 SER A 32 12.967 5.912 6.067 1.00 0.00 H new ATOM 0 HG SER A 32 15.134 5.005 6.251 1.00 0.00 H new ATOM 434 N ASP A 33 11.862 5.084 7.973 1.00 0.00 N ATOM 435 CA ASP A 33 11.244 5.421 9.287 1.00 0.00 C ATOM 436 C ASP A 33 10.041 6.313 9.063 1.00 0.00 C ATOM 437 O ASP A 33 10.018 7.479 9.406 1.00 0.00 O ATOM 438 CB ASP A 33 12.288 6.135 10.156 1.00 0.00 C ATOM 439 CG ASP A 33 12.051 5.782 11.626 1.00 0.00 C ATOM 440 OD1 ASP A 33 12.400 4.667 11.979 1.00 0.00 O ATOM 441 OD2 ASP A 33 11.534 6.647 12.316 1.00 0.00 O ATOM 0 H ASP A 33 12.734 5.573 7.770 1.00 0.00 H new ATOM 0 HA ASP A 33 10.915 4.514 9.794 1.00 0.00 H new ATOM 0 HB2 ASP A 33 13.293 5.837 9.856 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.220 7.214 10.014 1.00 0.00 H new ATOM 446 N GLY A 34 9.061 5.715 8.485 1.00 0.00 N ATOM 447 CA GLY A 34 7.829 6.454 8.165 1.00 0.00 C ATOM 448 C GLY A 34 8.113 7.348 6.983 1.00 0.00 C ATOM 449 O GLY A 34 7.490 8.377 6.813 1.00 0.00 O ATOM 0 H GLY A 34 9.058 4.731 8.216 1.00 0.00 H new ATOM 0 HA2 GLY A 34 7.019 5.762 7.933 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.507 7.046 9.022 1.00 0.00 H new ATOM 453 N GLU A 35 9.060 6.927 6.174 1.00 0.00 N ATOM 454 CA GLU A 35 9.451 7.760 5.028 1.00 0.00 C ATOM 455 C GLU A 35 8.934 7.194 3.723 1.00 0.00 C ATOM 456 O GLU A 35 7.745 7.093 3.493 1.00 0.00 O ATOM 457 CB GLU A 35 10.974 7.842 4.990 1.00 0.00 C ATOM 458 CG GLU A 35 11.478 8.367 6.338 1.00 0.00 C ATOM 459 CD GLU A 35 12.891 8.927 6.172 1.00 0.00 C ATOM 460 OE1 GLU A 35 13.795 8.109 6.103 1.00 0.00 O ATOM 461 OE2 GLU A 35 12.990 10.142 6.124 1.00 0.00 O ATOM 0 H GLU A 35 9.566 6.047 6.270 1.00 0.00 H new ATOM 0 HA GLU A 35 9.014 8.751 5.148 1.00 0.00 H new ATOM 0 HB2 GLU A 35 11.399 6.859 4.786 1.00 0.00 H new ATOM 0 HB3 GLU A 35 11.296 8.502 4.185 1.00 0.00 H new ATOM 0 HG2 GLU A 35 10.809 9.143 6.711 1.00 0.00 H new ATOM 0 HG3 GLU A 35 11.478 7.565 7.076 1.00 0.00 H new ATOM 468 N LYS A 36 9.847 6.857 2.916 1.00 0.00 N ATOM 469 CA LYS A 36 9.519 6.330 1.559 1.00 0.00 C ATOM 470 C LYS A 36 8.397 5.282 1.603 1.00 0.00 C ATOM 471 O LYS A 36 7.929 4.898 2.656 1.00 0.00 O ATOM 472 CB LYS A 36 10.786 5.705 0.958 1.00 0.00 C ATOM 473 CG LYS A 36 11.761 6.825 0.537 1.00 0.00 C ATOM 474 CD LYS A 36 13.142 6.570 1.160 1.00 0.00 C ATOM 475 CE LYS A 36 14.068 7.746 0.828 1.00 0.00 C ATOM 476 NZ LYS A 36 15.250 7.278 0.053 1.00 0.00 N ATOM 0 H LYS A 36 10.845 6.916 3.120 1.00 0.00 H new ATOM 0 HA LYS A 36 9.165 7.158 0.944 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.262 5.049 1.687 1.00 0.00 H new ATOM 0 HB3 LYS A 36 10.528 5.090 0.096 1.00 0.00 H new ATOM 0 HG2 LYS A 36 11.842 6.860 -0.549 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.379 7.793 0.860 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.052 6.456 2.240 1.00 0.00 H new ATOM 0 HD3 LYS A 36 13.562 5.641 0.775 1.00 0.00 H new ATOM 0 HE2 LYS A 36 13.523 8.495 0.253 1.00 0.00 H new ATOM 0 HE3 LYS A 36 14.397 8.228 1.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 15.866 8.088 -0.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 15.779 6.580 0.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 14.932 6.839 -0.834 1.00 0.00 H new ATOM 490 N ASN A 37 7.997 4.847 0.432 1.00 0.00 N ATOM 491 CA ASN A 37 6.913 3.875 0.312 1.00 0.00 C ATOM 492 C ASN A 37 6.792 3.484 -1.175 1.00 0.00 C ATOM 493 O ASN A 37 6.795 4.343 -2.036 1.00 0.00 O ATOM 494 CB ASN A 37 5.610 4.524 0.774 1.00 0.00 C ATOM 495 CG ASN A 37 4.518 3.490 0.679 1.00 0.00 C ATOM 496 OD1 ASN A 37 4.804 2.382 0.093 1.00 0.00 O flip ATOM 497 ND2 ASN A 37 3.409 3.680 1.131 1.00 0.00 N flip ATOM 0 H ASN A 37 8.400 5.145 -0.457 1.00 0.00 H new ATOM 0 HA ASN A 37 7.113 2.994 0.922 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.706 4.885 1.798 1.00 0.00 H new ATOM 0 HB3 ASN A 37 5.373 5.388 0.153 1.00 0.00 H new ATOM 0 HD21 ASN A 37 3.191 4.562 1.594 1.00 0.00 H new ATOM 0 HD22 ASN A 37 2.694 2.958 1.048 1.00 0.00 H new ATOM 504 N GLN A 38 6.696 2.206 -1.445 1.00 0.00 N ATOM 505 CA GLN A 38 6.585 1.765 -2.858 1.00 0.00 C ATOM 506 C GLN A 38 5.592 0.606 -2.989 1.00 0.00 C ATOM 507 O GLN A 38 5.350 -0.116 -2.041 1.00 0.00 O ATOM 508 CB GLN A 38 7.963 1.317 -3.354 1.00 0.00 C ATOM 509 CG GLN A 38 7.806 0.626 -4.712 1.00 0.00 C ATOM 510 CD GLN A 38 9.138 0.668 -5.459 1.00 0.00 C ATOM 511 OE1 GLN A 38 9.595 1.713 -5.879 1.00 0.00 O ATOM 512 NE2 GLN A 38 9.797 -0.444 -5.645 1.00 0.00 N ATOM 0 H GLN A 38 6.690 1.459 -0.751 1.00 0.00 H new ATOM 0 HA GLN A 38 6.223 2.599 -3.460 1.00 0.00 H new ATOM 0 HB2 GLN A 38 8.628 2.176 -3.444 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.418 0.635 -2.635 1.00 0.00 H new ATOM 0 HG2 GLN A 38 7.487 -0.407 -4.572 1.00 0.00 H new ATOM 0 HG3 GLN A 38 7.032 1.122 -5.298 1.00 0.00 H new ATOM 0 HE21 GLN A 38 9.420 -1.325 -5.295 1.00 0.00 H new ATOM 0 HE22 GLN A 38 10.689 -0.432 -6.140 1.00 0.00 H new ATOM 521 N CYS A 39 5.042 0.458 -4.165 1.00 0.00 N ATOM 522 CA CYS A 39 4.049 -0.632 -4.383 1.00 0.00 C ATOM 523 C CYS A 39 4.692 -1.818 -5.109 1.00 0.00 C ATOM 524 O CYS A 39 4.673 -1.875 -6.323 1.00 0.00 O ATOM 525 CB CYS A 39 2.921 -0.095 -5.267 1.00 0.00 C ATOM 526 SG CYS A 39 1.468 0.620 -4.462 1.00 0.00 S ATOM 0 H CYS A 39 5.236 1.041 -4.979 1.00 0.00 H new ATOM 0 HA CYS A 39 3.675 -0.962 -3.414 1.00 0.00 H new ATOM 0 HB2 CYS A 39 3.346 0.665 -5.923 1.00 0.00 H new ATOM 0 HB3 CYS A 39 2.580 -0.911 -5.904 1.00 0.00 H new ATOM 531 N VAL A 40 5.252 -2.743 -4.367 1.00 0.00 N ATOM 532 CA VAL A 40 5.891 -3.927 -5.058 1.00 0.00 C ATOM 533 C VAL A 40 4.945 -5.108 -5.154 1.00 0.00 C ATOM 534 O VAL A 40 4.215 -5.412 -4.251 1.00 0.00 O ATOM 535 CB VAL A 40 7.133 -4.352 -4.304 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.899 -4.135 -2.817 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.439 -5.836 -4.555 1.00 0.00 C ATOM 0 H VAL A 40 5.299 -2.741 -3.348 1.00 0.00 H new ATOM 0 HA VAL A 40 6.147 -3.613 -6.070 1.00 0.00 H new ATOM 0 HB VAL A 40 7.980 -3.759 -4.650 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.787 -4.437 -2.261 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.696 -3.080 -2.631 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.047 -4.732 -2.492 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.335 -6.121 -4.004 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.598 -6.443 -4.219 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.601 -5.999 -5.621 1.00 0.00 H new ATOM 547 N THR A 41 5.020 -5.763 -6.247 1.00 0.00 N ATOM 548 CA THR A 41 4.140 -6.936 -6.472 1.00 0.00 C ATOM 549 C THR A 41 4.279 -7.945 -5.323 1.00 0.00 C ATOM 550 O THR A 41 5.347 -8.110 -4.771 1.00 0.00 O ATOM 551 CB THR A 41 4.543 -7.610 -7.782 1.00 0.00 C ATOM 552 OG1 THR A 41 3.414 -8.382 -8.157 1.00 0.00 O ATOM 553 CG2 THR A 41 5.665 -8.627 -7.561 1.00 0.00 C ATOM 0 H THR A 41 5.657 -5.545 -7.013 1.00 0.00 H new ATOM 0 HA THR A 41 3.104 -6.600 -6.518 1.00 0.00 H new ATOM 0 HB THR A 41 4.863 -6.859 -8.504 1.00 0.00 H new ATOM 0 HG1 THR A 41 3.601 -8.847 -8.999 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.929 -9.090 -8.512 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.538 -8.122 -7.148 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.328 -9.395 -6.865 1.00 0.00 H new ATOM 561 N GLY A 42 3.200 -8.599 -4.985 1.00 0.00 N ATOM 562 CA GLY A 42 3.273 -9.603 -3.881 1.00 0.00 C ATOM 563 C GLY A 42 1.889 -9.845 -3.275 1.00 0.00 C ATOM 564 O GLY A 42 0.897 -9.348 -3.774 1.00 0.00 O ATOM 0 H GLY A 42 2.283 -8.485 -5.417 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.677 -10.541 -4.262 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.957 -9.252 -3.108 1.00 0.00 H new ATOM 568 N GLU A 43 1.860 -10.609 -2.209 1.00 0.00 N ATOM 569 CA GLU A 43 0.558 -10.914 -1.541 1.00 0.00 C ATOM 570 C GLU A 43 0.489 -10.232 -0.172 1.00 0.00 C ATOM 571 O GLU A 43 1.330 -10.453 0.678 1.00 0.00 O ATOM 572 CB GLU A 43 0.444 -12.431 -1.346 1.00 0.00 C ATOM 573 CG GLU A 43 1.843 -13.052 -1.376 1.00 0.00 C ATOM 574 CD GLU A 43 1.785 -14.460 -0.777 1.00 0.00 C ATOM 575 OE1 GLU A 43 0.678 -14.966 -0.690 1.00 0.00 O ATOM 576 OE2 GLU A 43 2.851 -14.949 -0.438 1.00 0.00 O ATOM 0 H GLU A 43 2.680 -11.033 -1.775 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.257 -10.546 -2.164 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -0.044 -12.651 -0.397 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.176 -12.865 -2.131 1.00 0.00 H new ATOM 0 HG2 GLU A 43 2.212 -13.095 -2.401 1.00 0.00 H new ATOM 0 HG3 GLU A 43 2.540 -12.433 -0.812 1.00 0.00 H new ATOM 583 N GLY A 44 -0.513 -9.412 0.007 1.00 0.00 N ATOM 584 CA GLY A 44 -0.674 -8.705 1.313 1.00 0.00 C ATOM 585 C GLY A 44 -2.148 -8.694 1.724 1.00 0.00 C ATOM 586 O GLY A 44 -2.871 -9.640 1.466 1.00 0.00 O ATOM 0 H GLY A 44 -1.225 -9.201 -0.692 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -0.078 -9.200 2.080 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -0.303 -7.683 1.231 1.00 0.00 H new ATOM 590 N THR A 45 -2.562 -7.627 2.359 1.00 0.00 N ATOM 591 CA THR A 45 -3.988 -7.530 2.784 1.00 0.00 C ATOM 592 C THR A 45 -4.513 -6.088 2.555 1.00 0.00 C ATOM 593 O THR A 45 -3.746 -5.143 2.568 1.00 0.00 O ATOM 594 CB THR A 45 -4.064 -7.904 4.267 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.065 -8.908 4.340 1.00 0.00 O ATOM 596 CG2 THR A 45 -4.587 -6.761 5.150 1.00 0.00 C ATOM 0 H THR A 45 -1.978 -6.826 2.599 1.00 0.00 H new ATOM 0 HA THR A 45 -4.609 -8.208 2.198 1.00 0.00 H new ATOM 0 HB THR A 45 -3.068 -8.185 4.609 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.168 -9.200 5.270 1.00 0.00 H new ATOM 0 HG21 THR A 45 -4.617 -7.089 6.189 1.00 0.00 H new ATOM 0 HG22 THR A 45 -3.925 -5.900 5.060 1.00 0.00 H new ATOM 0 HG23 THR A 45 -5.590 -6.482 4.828 1.00 0.00 H new ATOM 604 N PRO A 46 -5.818 -5.948 2.351 1.00 0.00 N ATOM 605 CA PRO A 46 -6.425 -4.626 2.163 1.00 0.00 C ATOM 606 C PRO A 46 -6.208 -3.729 3.386 1.00 0.00 C ATOM 607 O PRO A 46 -5.442 -4.057 4.271 1.00 0.00 O ATOM 608 CB PRO A 46 -7.926 -4.905 1.992 1.00 0.00 C ATOM 609 CG PRO A 46 -8.144 -6.428 2.195 1.00 0.00 C ATOM 610 CD PRO A 46 -6.765 -7.075 2.283 1.00 0.00 C ATOM 0 HA PRO A 46 -5.985 -4.107 1.312 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.507 -4.335 2.717 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.263 -4.598 1.002 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.716 -6.617 3.104 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -8.714 -6.849 1.366 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -6.684 -7.712 3.163 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.568 -7.704 1.415 1.00 0.00 H new ATOM 618 N GLU A 47 -6.898 -2.613 3.401 1.00 0.00 N ATOM 619 CA GLU A 47 -6.791 -1.679 4.530 1.00 0.00 C ATOM 620 C GLU A 47 -8.196 -1.355 5.084 1.00 0.00 C ATOM 621 O GLU A 47 -8.734 -0.297 4.820 1.00 0.00 O ATOM 622 CB GLU A 47 -6.149 -0.389 4.021 1.00 0.00 C ATOM 623 CG GLU A 47 -5.781 0.483 5.210 1.00 0.00 C ATOM 624 CD GLU A 47 -6.038 1.953 4.861 1.00 0.00 C ATOM 625 OE1 GLU A 47 -7.161 2.229 4.470 1.00 0.00 O ATOM 626 OE2 GLU A 47 -5.098 2.713 5.003 1.00 0.00 O ATOM 0 H GLU A 47 -7.536 -2.319 2.661 1.00 0.00 H new ATOM 0 HA GLU A 47 -6.191 -2.125 5.323 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.261 -0.617 3.432 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.839 0.141 3.364 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.370 0.196 6.081 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.733 0.338 5.471 1.00 0.00 H new ATOM 633 N PRO A 48 -8.769 -2.278 5.846 1.00 0.00 N ATOM 634 CA PRO A 48 -10.133 -2.104 6.359 1.00 0.00 C ATOM 635 C PRO A 48 -10.246 -0.852 7.233 1.00 0.00 C ATOM 636 O PRO A 48 -9.525 -0.697 8.197 1.00 0.00 O ATOM 637 CB PRO A 48 -10.409 -3.364 7.198 1.00 0.00 C ATOM 638 CG PRO A 48 -9.166 -4.292 7.067 1.00 0.00 C ATOM 639 CD PRO A 48 -8.106 -3.529 6.253 1.00 0.00 C ATOM 0 HA PRO A 48 -10.849 -1.977 5.547 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -10.583 -3.100 8.241 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -11.306 -3.872 6.844 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -8.778 -4.555 8.051 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -9.434 -5.224 6.570 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -7.217 -3.329 6.851 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -7.783 -4.105 5.386 1.00 0.00 H new ATOM 647 N GLN A 49 -11.153 0.016 6.872 1.00 0.00 N ATOM 648 CA GLN A 49 -11.329 1.264 7.667 1.00 0.00 C ATOM 649 C GLN A 49 -11.904 0.936 9.045 1.00 0.00 C ATOM 650 O GLN A 49 -12.934 0.285 9.062 1.00 0.00 O ATOM 651 CB GLN A 49 -12.289 2.205 6.931 1.00 0.00 C ATOM 652 CG GLN A 49 -12.872 1.490 5.708 1.00 0.00 C ATOM 653 CD GLN A 49 -13.890 2.408 5.025 1.00 0.00 C ATOM 654 OE1 GLN A 49 -13.881 3.609 5.211 1.00 0.00 O ATOM 655 NE2 GLN A 49 -14.779 1.885 4.226 1.00 0.00 N ATOM 656 OXT GLN A 49 -11.278 1.356 10.006 1.00 0.00 O ATOM 0 H GLN A 49 -11.774 -0.084 6.069 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.359 1.745 7.790 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -13.092 2.518 7.599 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -11.763 3.108 6.621 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -12.076 1.228 5.011 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.350 0.558 6.010 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -14.791 0.878 4.066 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -15.462 2.483 3.761 1.00 0.00 H new TER 665 GLN A 49