USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=13 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+ 177:sc= -1.08 (180deg=-1.09) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 THR OG1 : rot 77:sc= 0.134 USER MOD Single : A 7 THR OG1 : rot 19:sc= 0.703 USER MOD Single : A 9 SER OG : rot 180:sc= 0.112 USER MOD Single : A 11 GLN :FLIP amide:sc= -2.2 F(o=-5.2!,f=-2.2) USER MOD Single : A 12 ASN : amide:sc= -8.18! C(o=-8.2!,f=-21!) USER MOD Single : A 19 SER OG : rot 55:sc= 0.786 USER MOD Single : A 20 ASN :FLIP amide:sc= -0.545 F(o=-4.1!,f=-0.55) USER MOD Single : A 24 GLN : amide:sc= -1.29 X(o=-1.3,f=-1.3) USER MOD Single : A 26 ASN :FLIP amide:sc= -0.752 F(o=-3.5!,f=-0.75) USER MOD Single : A 27 LYS NZ :NH3+ -158:sc= -4.53! (180deg=-6.1!) USER MOD Single : A 32 SER OG : rot 180:sc= -0.945! USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.28! C(o=-1.3!,f=-6.4!) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.406 USER MOD Single : A 49 GLN : amide:sc= -0.115 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -13.710 6.234 -6.365 1.00 0.00 N ATOM 2 CA VAL A 1 -13.319 4.930 -5.753 1.00 0.00 C ATOM 3 C VAL A 1 -11.994 5.091 -5.007 1.00 0.00 C ATOM 4 O VAL A 1 -11.001 4.487 -5.365 1.00 0.00 O ATOM 5 CB VAL A 1 -13.155 3.859 -6.834 1.00 0.00 C ATOM 6 CG1 VAL A 1 -14.481 3.682 -7.573 1.00 0.00 C ATOM 7 CG2 VAL A 1 -12.080 4.308 -7.826 1.00 0.00 C ATOM 0 H1 VAL A 1 -14.585 6.111 -6.914 1.00 0.00 H new ATOM 0 H2 VAL A 1 -13.868 6.936 -5.614 1.00 0.00 H new ATOM 0 H3 VAL A 1 -12.950 6.564 -6.993 1.00 0.00 H new ATOM 0 HA VAL A 1 -14.103 4.623 -5.061 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.862 2.914 -6.376 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -14.369 2.920 -8.344 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -15.252 3.374 -6.867 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -14.769 4.626 -8.035 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -11.958 3.549 -8.599 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -12.380 5.250 -8.286 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -11.135 4.446 -7.301 1.00 0.00 H new ATOM 19 N VAL A 2 -12.004 5.903 -3.985 1.00 0.00 N ATOM 20 CA VAL A 2 -10.753 6.113 -3.206 1.00 0.00 C ATOM 21 C VAL A 2 -10.728 5.194 -1.985 1.00 0.00 C ATOM 22 O VAL A 2 -11.730 4.610 -1.624 1.00 0.00 O ATOM 23 CB VAL A 2 -10.701 7.573 -2.740 1.00 0.00 C ATOM 24 CG1 VAL A 2 -9.263 7.945 -2.362 1.00 0.00 C ATOM 25 CG2 VAL A 2 -11.172 8.482 -3.877 1.00 0.00 C ATOM 0 H VAL A 2 -12.817 6.425 -3.659 1.00 0.00 H new ATOM 0 HA VAL A 2 -9.894 5.885 -3.836 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.348 7.698 -1.872 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -9.231 8.983 -2.032 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -8.919 7.297 -1.556 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -8.615 7.820 -3.229 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -11.137 9.521 -3.550 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.521 8.351 -4.741 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.195 8.222 -4.151 1.00 0.00 H new ATOM 35 N TYR A 3 -9.576 5.086 -1.380 1.00 0.00 N ATOM 36 CA TYR A 3 -9.446 4.223 -0.169 1.00 0.00 C ATOM 37 C TYR A 3 -8.762 5.003 0.950 1.00 0.00 C ATOM 38 O TYR A 3 -8.658 6.212 0.895 1.00 0.00 O ATOM 39 CB TYR A 3 -8.603 2.990 -0.521 1.00 0.00 C ATOM 40 CG TYR A 3 -9.477 1.972 -1.256 1.00 0.00 C ATOM 41 CD1 TYR A 3 -9.680 2.068 -2.618 1.00 0.00 C ATOM 42 CD2 TYR A 3 -10.073 0.937 -0.563 1.00 0.00 C ATOM 43 CE1 TYR A 3 -10.467 1.144 -3.276 1.00 0.00 C ATOM 44 CE2 TYR A 3 -10.859 0.013 -1.221 1.00 0.00 C ATOM 45 CZ TYR A 3 -11.064 0.111 -2.581 1.00 0.00 C ATOM 46 OH TYR A 3 -11.854 -0.809 -3.237 1.00 0.00 O ATOM 0 H TYR A 3 -8.719 5.557 -1.671 1.00 0.00 H new ATOM 0 HA TYR A 3 -10.436 3.912 0.165 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -7.758 3.279 -1.146 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -8.192 2.546 0.385 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -9.220 2.872 -3.173 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -9.923 0.850 0.503 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -10.617 1.230 -4.342 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -11.317 -0.793 -0.667 1.00 0.00 H new ATOM 0 HH TYR A 3 -12.192 -1.467 -2.594 1.00 0.00 H new ATOM 56 N THR A 4 -8.308 4.297 1.940 1.00 0.00 N ATOM 57 CA THR A 4 -7.614 4.974 3.054 1.00 0.00 C ATOM 58 C THR A 4 -6.129 4.977 2.766 1.00 0.00 C ATOM 59 O THR A 4 -5.702 4.434 1.775 1.00 0.00 O ATOM 60 CB THR A 4 -7.874 4.209 4.346 1.00 0.00 C ATOM 61 OG1 THR A 4 -8.454 2.981 3.936 1.00 0.00 O ATOM 62 CG2 THR A 4 -8.945 4.894 5.189 1.00 0.00 C ATOM 0 H THR A 4 -8.388 3.284 2.024 1.00 0.00 H new ATOM 0 HA THR A 4 -7.978 5.996 3.157 1.00 0.00 H new ATOM 0 HB THR A 4 -6.951 4.125 4.920 1.00 0.00 H new ATOM 0 HG1 THR A 4 -7.755 2.389 3.588 1.00 0.00 H new ATOM 0 HG21 THR A 4 -9.108 4.324 6.104 1.00 0.00 H new ATOM 0 HG22 THR A 4 -8.618 5.902 5.443 1.00 0.00 H new ATOM 0 HG23 THR A 4 -9.875 4.946 4.623 1.00 0.00 H new ATOM 70 N ASP A 5 -5.370 5.592 3.615 1.00 0.00 N ATOM 71 CA ASP A 5 -3.913 5.585 3.402 1.00 0.00 C ATOM 72 C ASP A 5 -3.284 4.491 4.238 1.00 0.00 C ATOM 73 O ASP A 5 -3.794 4.123 5.279 1.00 0.00 O ATOM 74 CB ASP A 5 -3.339 6.919 3.835 1.00 0.00 C ATOM 75 CG ASP A 5 -4.379 8.023 3.623 1.00 0.00 C ATOM 76 OD1 ASP A 5 -5.415 7.921 4.258 1.00 0.00 O ATOM 77 OD2 ASP A 5 -4.075 8.908 2.840 1.00 0.00 O ATOM 0 H ASP A 5 -5.694 6.095 4.441 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.703 5.411 2.347 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -3.048 6.877 4.885 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -2.438 7.141 3.263 1.00 0.00 H new ATOM 82 N CYS A 6 -2.193 3.996 3.773 1.00 0.00 N ATOM 83 CA CYS A 6 -1.485 2.955 4.548 1.00 0.00 C ATOM 84 C CYS A 6 -0.876 3.555 5.788 1.00 0.00 C ATOM 85 O CYS A 6 -0.939 4.747 6.019 1.00 0.00 O ATOM 86 CB CYS A 6 -0.324 2.401 3.717 1.00 0.00 C ATOM 87 SG CYS A 6 -0.610 0.946 2.700 1.00 0.00 S ATOM 0 H CYS A 6 -1.755 4.262 2.891 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.203 2.176 4.804 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.024 3.199 3.062 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.493 2.171 4.401 1.00 0.00 H new ATOM 92 N THR A 7 -0.301 2.709 6.547 1.00 0.00 N ATOM 93 CA THR A 7 0.388 3.169 7.785 1.00 0.00 C ATOM 94 C THR A 7 1.490 2.199 8.171 1.00 0.00 C ATOM 95 O THR A 7 2.100 2.316 9.210 1.00 0.00 O ATOM 96 CB THR A 7 -0.636 3.282 8.919 1.00 0.00 C ATOM 97 OG1 THR A 7 0.129 3.262 10.114 1.00 0.00 O ATOM 98 CG2 THR A 7 -1.517 2.036 8.993 1.00 0.00 C ATOM 0 H THR A 7 -0.267 1.704 6.379 1.00 0.00 H new ATOM 0 HA THR A 7 0.840 4.144 7.603 1.00 0.00 H new ATOM 0 HB THR A 7 -1.254 4.167 8.772 1.00 0.00 H new ATOM 0 HG1 THR A 7 1.061 3.485 9.909 1.00 0.00 H new ATOM 0 HG21 THR A 7 -2.234 2.145 9.807 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.053 1.913 8.052 1.00 0.00 H new ATOM 0 HG23 THR A 7 -0.894 1.160 9.173 1.00 0.00 H new ATOM 106 N GLU A 8 1.721 1.282 7.302 1.00 0.00 N ATOM 107 CA GLU A 8 2.764 0.259 7.537 1.00 0.00 C ATOM 108 C GLU A 8 3.058 -0.480 6.245 1.00 0.00 C ATOM 109 O GLU A 8 2.374 -0.301 5.258 1.00 0.00 O ATOM 110 CB GLU A 8 2.266 -0.728 8.596 1.00 0.00 C ATOM 111 CG GLU A 8 3.097 -0.563 9.863 1.00 0.00 C ATOM 112 CD GLU A 8 2.449 -1.352 11.003 1.00 0.00 C ATOM 113 OE1 GLU A 8 2.174 -2.517 10.767 1.00 0.00 O ATOM 114 OE2 GLU A 8 2.264 -0.745 12.046 1.00 0.00 O ATOM 0 H GLU A 8 1.224 1.190 6.416 1.00 0.00 H new ATOM 0 HA GLU A 8 3.678 0.740 7.885 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.213 -0.548 8.811 1.00 0.00 H new ATOM 0 HB3 GLU A 8 2.346 -1.750 8.225 1.00 0.00 H new ATOM 0 HG2 GLU A 8 4.114 -0.917 9.693 1.00 0.00 H new ATOM 0 HG3 GLU A 8 3.167 0.491 10.130 1.00 0.00 H new ATOM 121 N SER A 9 4.056 -1.312 6.275 1.00 0.00 N ATOM 122 CA SER A 9 4.413 -2.038 5.072 1.00 0.00 C ATOM 123 C SER A 9 3.570 -3.278 4.977 1.00 0.00 C ATOM 124 O SER A 9 3.400 -4.000 5.947 1.00 0.00 O ATOM 125 CB SER A 9 5.860 -2.423 5.159 1.00 0.00 C ATOM 126 OG SER A 9 6.346 -1.715 6.290 1.00 0.00 O ATOM 0 H SER A 9 4.632 -1.509 7.094 1.00 0.00 H new ATOM 0 HA SER A 9 4.245 -1.418 4.192 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.978 -3.499 5.283 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.400 -2.145 4.254 1.00 0.00 H new ATOM 0 HG SER A 9 7.297 -1.916 6.418 1.00 0.00 H new ATOM 132 N GLY A 10 3.096 -3.511 3.807 1.00 0.00 N ATOM 133 CA GLY A 10 2.166 -4.659 3.590 1.00 0.00 C ATOM 134 C GLY A 10 0.685 -4.656 3.235 1.00 0.00 C ATOM 135 O GLY A 10 0.189 -5.561 2.597 1.00 0.00 O ATOM 0 H GLY A 10 3.305 -2.960 2.975 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.637 -5.251 2.805 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.228 -5.242 4.509 1.00 0.00 H new ATOM 139 N GLN A 11 0.004 -3.631 3.678 1.00 0.00 N ATOM 140 CA GLN A 11 -1.454 -3.524 3.355 1.00 0.00 C ATOM 141 C GLN A 11 -1.650 -3.568 1.839 1.00 0.00 C ATOM 142 O GLN A 11 -0.735 -3.906 1.114 1.00 0.00 O ATOM 143 CB GLN A 11 -1.998 -2.211 3.918 1.00 0.00 C ATOM 144 CG GLN A 11 -2.095 -2.307 5.451 1.00 0.00 C ATOM 145 CD GLN A 11 -1.205 -1.238 6.083 1.00 0.00 C ATOM 146 OE1 GLN A 11 -1.290 -0.010 5.658 1.00 0.00 O flip ATOM 147 NE2 GLN A 11 -0.422 -1.513 6.973 1.00 0.00 N flip ATOM 0 H GLN A 11 0.386 -2.872 4.242 1.00 0.00 H new ATOM 0 HA GLN A 11 -1.993 -4.359 3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -1.346 -1.385 3.636 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -2.980 -2.001 3.494 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -3.128 -2.171 5.770 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -1.786 -3.297 5.785 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -0.350 -2.473 7.311 1.00 0.00 H new ATOM 0 HE22 GLN A 11 0.163 -0.784 7.381 1.00 0.00 H new ATOM 156 N ASN A 12 -2.835 -3.228 1.379 1.00 0.00 N ATOM 157 CA ASN A 12 -3.088 -3.339 -0.091 1.00 0.00 C ATOM 158 C ASN A 12 -3.938 -2.225 -0.647 1.00 0.00 C ATOM 159 O ASN A 12 -3.470 -1.413 -1.404 1.00 0.00 O ATOM 160 CB ASN A 12 -3.787 -4.683 -0.327 1.00 0.00 C ATOM 161 CG ASN A 12 -3.985 -4.925 -1.817 1.00 0.00 C ATOM 162 OD1 ASN A 12 -4.707 -4.210 -2.483 1.00 0.00 O ATOM 163 ND2 ASN A 12 -3.376 -5.933 -2.375 1.00 0.00 N ATOM 0 H ASN A 12 -3.615 -2.888 1.941 1.00 0.00 H new ATOM 0 HA ASN A 12 -2.131 -3.268 -0.608 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -3.193 -5.489 0.103 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -4.752 -4.692 0.181 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -3.506 -6.120 -3.369 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -2.769 -6.534 -1.818 1.00 0.00 H new ATOM 170 N LEU A 13 -5.150 -2.210 -0.299 1.00 0.00 N ATOM 171 CA LEU A 13 -6.021 -1.186 -0.872 1.00 0.00 C ATOM 172 C LEU A 13 -5.811 0.153 -0.182 1.00 0.00 C ATOM 173 O LEU A 13 -6.757 0.771 0.245 1.00 0.00 O ATOM 174 CB LEU A 13 -7.486 -1.621 -0.703 1.00 0.00 C ATOM 175 CG LEU A 13 -7.811 -2.723 -1.722 1.00 0.00 C ATOM 176 CD1 LEU A 13 -8.941 -3.615 -1.202 1.00 0.00 C ATOM 177 CD2 LEU A 13 -8.268 -2.083 -3.037 1.00 0.00 C ATOM 0 H LEU A 13 -5.589 -2.856 0.357 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.779 -1.072 -1.929 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.654 -1.986 0.310 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.149 -0.768 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 13 -6.915 -3.323 -1.880 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.159 -4.391 -1.936 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.636 -4.078 -0.264 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.833 -3.012 -1.036 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.499 -2.864 -3.761 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.158 -1.480 -2.858 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.473 -1.449 -3.429 1.00 0.00 H new ATOM 189 N CYS A 14 -4.568 0.573 -0.072 1.00 0.00 N ATOM 190 CA CYS A 14 -4.310 1.921 0.549 1.00 0.00 C ATOM 191 C CYS A 14 -3.733 2.875 -0.467 1.00 0.00 C ATOM 192 O CYS A 14 -3.953 2.752 -1.648 1.00 0.00 O ATOM 193 CB CYS A 14 -3.265 1.812 1.642 1.00 0.00 C ATOM 194 SG CYS A 14 -1.557 1.668 1.092 1.00 0.00 S ATOM 0 H CYS A 14 -3.741 0.059 -0.375 1.00 0.00 H new ATOM 0 HA CYS A 14 -5.265 2.276 0.936 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -3.346 2.690 2.283 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -3.502 0.944 2.258 1.00 0.00 H new ATOM 199 N LEU A 15 -2.991 3.818 0.049 1.00 0.00 N ATOM 200 CA LEU A 15 -2.327 4.821 -0.820 1.00 0.00 C ATOM 201 C LEU A 15 -0.847 4.877 -0.499 1.00 0.00 C ATOM 202 O LEU A 15 -0.465 4.860 0.654 1.00 0.00 O ATOM 203 CB LEU A 15 -2.930 6.194 -0.550 1.00 0.00 C ATOM 204 CG LEU A 15 -4.418 6.164 -0.862 1.00 0.00 C ATOM 205 CD1 LEU A 15 -5.141 7.145 0.048 1.00 0.00 C ATOM 206 CD2 LEU A 15 -4.620 6.565 -2.310 1.00 0.00 C ATOM 0 H LEU A 15 -2.817 3.934 1.047 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.470 4.540 -1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.771 6.474 0.491 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.434 6.948 -1.162 1.00 0.00 H new ATOM 0 HG LEU A 15 -4.817 5.163 -0.699 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -6.208 7.127 -0.172 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.980 6.862 1.088 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -4.753 8.150 -0.119 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -5.684 6.548 -2.547 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -4.230 7.570 -2.467 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.092 5.866 -2.958 1.00 0.00 H new ATOM 218 N CYS A 16 -0.043 4.938 -1.523 1.00 0.00 N ATOM 219 CA CYS A 16 1.449 5.008 -1.281 1.00 0.00 C ATOM 220 C CYS A 16 2.072 6.215 -1.973 1.00 0.00 C ATOM 221 O CYS A 16 2.361 7.210 -1.335 1.00 0.00 O ATOM 222 CB CYS A 16 2.110 3.729 -1.788 1.00 0.00 C ATOM 223 SG CYS A 16 1.667 2.201 -0.925 1.00 0.00 S ATOM 0 H CYS A 16 -0.333 4.943 -2.501 1.00 0.00 H new ATOM 0 HA CYS A 16 1.613 5.113 -0.208 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.862 3.611 -2.843 1.00 0.00 H new ATOM 0 HB3 CYS A 16 3.191 3.855 -1.727 1.00 0.00 H new ATOM 228 N GLU A 17 2.274 6.123 -3.253 1.00 0.00 N ATOM 229 CA GLU A 17 2.917 7.264 -3.948 1.00 0.00 C ATOM 230 C GLU A 17 1.889 8.365 -4.224 1.00 0.00 C ATOM 231 O GLU A 17 0.980 8.186 -5.011 1.00 0.00 O ATOM 232 CB GLU A 17 3.511 6.775 -5.268 1.00 0.00 C ATOM 233 CG GLU A 17 4.721 5.890 -4.967 1.00 0.00 C ATOM 234 CD GLU A 17 5.322 5.388 -6.281 1.00 0.00 C ATOM 235 OE1 GLU A 17 4.822 4.384 -6.756 1.00 0.00 O ATOM 236 OE2 GLU A 17 6.251 6.039 -6.734 1.00 0.00 O ATOM 0 H GLU A 17 2.028 5.325 -3.838 1.00 0.00 H new ATOM 0 HA GLU A 17 3.705 7.672 -3.315 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.765 6.215 -5.833 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.808 7.623 -5.885 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.466 6.453 -4.405 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.423 5.046 -4.345 1.00 0.00 H new ATOM 243 N GLY A 18 2.049 9.481 -3.562 1.00 0.00 N ATOM 244 CA GLY A 18 1.084 10.599 -3.764 1.00 0.00 C ATOM 245 C GLY A 18 -0.304 10.205 -3.248 1.00 0.00 C ATOM 246 O GLY A 18 -0.530 10.133 -2.056 1.00 0.00 O ATOM 0 H GLY A 18 2.799 9.665 -2.896 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.434 11.489 -3.242 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.027 10.852 -4.823 1.00 0.00 H new ATOM 250 N SER A 19 -1.201 9.963 -4.166 1.00 0.00 N ATOM 251 CA SER A 19 -2.579 9.572 -3.784 1.00 0.00 C ATOM 252 C SER A 19 -3.010 8.415 -4.637 1.00 0.00 C ATOM 253 O SER A 19 -4.159 8.018 -4.683 1.00 0.00 O ATOM 254 CB SER A 19 -3.466 10.754 -4.021 1.00 0.00 C ATOM 255 OG SER A 19 -4.464 10.293 -4.916 1.00 0.00 O ATOM 0 H SER A 19 -1.032 10.021 -5.170 1.00 0.00 H new ATOM 0 HA SER A 19 -2.632 9.272 -2.738 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.906 11.110 -3.089 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.907 11.587 -4.448 1.00 0.00 H new ATOM 0 HG SER A 19 -4.899 9.500 -4.540 1.00 0.00 H new ATOM 261 N ASN A 20 -2.061 7.912 -5.287 1.00 0.00 N ATOM 262 CA ASN A 20 -2.290 6.735 -6.158 1.00 0.00 C ATOM 263 C ASN A 20 -2.403 5.483 -5.300 1.00 0.00 C ATOM 264 O ASN A 20 -1.548 5.213 -4.474 1.00 0.00 O ATOM 265 CB ASN A 20 -1.105 6.584 -7.106 1.00 0.00 C ATOM 266 CG ASN A 20 -1.083 7.763 -8.080 1.00 0.00 C ATOM 267 OD1 ASN A 20 -1.604 8.901 -7.706 1.00 0.00 O flip ATOM 268 ND2 ASN A 20 -0.593 7.661 -9.186 1.00 0.00 N flip ATOM 0 H ASN A 20 -1.101 8.256 -5.270 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.210 6.872 -6.727 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -0.174 6.548 -6.540 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -1.181 5.645 -7.655 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -0.185 6.775 -9.483 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -0.589 8.462 -9.818 1.00 0.00 H new ATOM 275 N VAL A 21 -3.454 4.743 -5.501 1.00 0.00 N ATOM 276 CA VAL A 21 -3.634 3.527 -4.686 1.00 0.00 C ATOM 277 C VAL A 21 -2.517 2.550 -4.962 1.00 0.00 C ATOM 278 O VAL A 21 -2.019 2.467 -6.067 1.00 0.00 O ATOM 279 CB VAL A 21 -4.995 2.885 -5.007 1.00 0.00 C ATOM 280 CG1 VAL A 21 -4.900 1.345 -4.977 1.00 0.00 C ATOM 281 CG2 VAL A 21 -6.019 3.322 -3.962 1.00 0.00 C ATOM 0 H VAL A 21 -4.185 4.929 -6.187 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.609 3.796 -3.630 1.00 0.00 H new ATOM 0 HB VAL A 21 -5.296 3.207 -6.004 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -5.875 0.916 -5.207 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.173 1.011 -5.717 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.585 1.019 -3.986 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -6.984 2.869 -4.187 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -5.689 3.002 -2.974 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -6.115 4.408 -3.979 1.00 0.00 H new ATOM 291 N CYS A 22 -2.145 1.827 -3.949 1.00 0.00 N ATOM 292 CA CYS A 22 -1.057 0.830 -4.131 1.00 0.00 C ATOM 293 C CYS A 22 -1.439 -0.471 -3.464 1.00 0.00 C ATOM 294 O CYS A 22 -1.538 -0.540 -2.260 1.00 0.00 O ATOM 295 CB CYS A 22 0.202 1.354 -3.494 1.00 0.00 C ATOM 296 SG CYS A 22 1.634 1.621 -4.568 1.00 0.00 S ATOM 0 H CYS A 22 -2.541 1.880 -3.011 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.897 0.660 -5.196 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.036 2.301 -3.009 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.496 0.658 -2.708 1.00 0.00 H new ATOM 301 N GLY A 23 -1.609 -1.490 -4.251 1.00 0.00 N ATOM 302 CA GLY A 23 -2.049 -2.774 -3.679 1.00 0.00 C ATOM 303 C GLY A 23 -2.884 -3.879 -4.305 1.00 0.00 C ATOM 304 O GLY A 23 -2.464 -5.007 -4.353 1.00 0.00 O ATOM 0 H GLY A 23 -1.462 -1.485 -5.260 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.128 -3.267 -3.367 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.588 -2.502 -2.772 1.00 0.00 H new ATOM 308 N GLN A 24 -4.048 -3.544 -4.787 1.00 0.00 N ATOM 309 CA GLN A 24 -4.877 -4.592 -5.400 1.00 0.00 C ATOM 310 C GLN A 24 -4.068 -5.352 -6.435 1.00 0.00 C ATOM 311 O GLN A 24 -3.559 -4.782 -7.379 1.00 0.00 O ATOM 312 CB GLN A 24 -6.100 -3.944 -6.059 1.00 0.00 C ATOM 313 CG GLN A 24 -7.133 -5.021 -6.415 1.00 0.00 C ATOM 314 CD GLN A 24 -6.780 -5.639 -7.769 1.00 0.00 C ATOM 315 OE1 GLN A 24 -6.528 -6.824 -7.876 1.00 0.00 O ATOM 316 NE2 GLN A 24 -6.756 -4.877 -8.825 1.00 0.00 N ATOM 0 H GLN A 24 -4.447 -2.605 -4.780 1.00 0.00 H new ATOM 0 HA GLN A 24 -5.207 -5.293 -4.633 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.543 -3.212 -5.384 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -5.798 -3.406 -6.958 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.150 -5.792 -5.645 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.131 -4.585 -6.452 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.967 -3.882 -8.741 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -6.527 -5.275 -9.736 1.00 0.00 H new ATOM 325 N GLY A 25 -3.969 -6.630 -6.235 1.00 0.00 N ATOM 326 CA GLY A 25 -3.158 -7.450 -7.161 1.00 0.00 C ATOM 327 C GLY A 25 -1.693 -7.431 -6.717 1.00 0.00 C ATOM 328 O GLY A 25 -0.950 -8.352 -6.997 1.00 0.00 O ATOM 0 H GLY A 25 -4.414 -7.140 -5.472 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -3.530 -8.474 -7.177 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.246 -7.064 -8.176 1.00 0.00 H new ATOM 332 N ASN A 26 -1.308 -6.369 -6.032 1.00 0.00 N ATOM 333 CA ASN A 26 0.092 -6.257 -5.567 1.00 0.00 C ATOM 334 C ASN A 26 0.158 -6.003 -4.046 1.00 0.00 C ATOM 335 O ASN A 26 -0.790 -6.252 -3.331 1.00 0.00 O ATOM 336 CB ASN A 26 0.700 -5.082 -6.293 1.00 0.00 C ATOM 337 CG ASN A 26 -0.269 -4.598 -7.376 1.00 0.00 C ATOM 338 OD1 ASN A 26 -1.259 -3.818 -7.042 1.00 0.00 O flip ATOM 339 ND2 ASN A 26 -0.131 -4.928 -8.538 1.00 0.00 N flip ATOM 0 H ASN A 26 -1.912 -5.586 -5.783 1.00 0.00 H new ATOM 0 HA ASN A 26 0.627 -7.185 -5.770 1.00 0.00 H new ATOM 0 HB2 ASN A 26 0.910 -4.275 -5.591 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.651 -5.370 -6.742 1.00 0.00 H new ATOM 0 HD21 ASN A 26 0.641 -5.538 -8.807 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.787 -4.595 -9.244 1.00 0.00 H new ATOM 346 N LYS A 27 1.295 -5.532 -3.578 1.00 0.00 N ATOM 347 CA LYS A 27 1.409 -5.215 -2.119 1.00 0.00 C ATOM 348 C LYS A 27 2.466 -4.135 -1.882 1.00 0.00 C ATOM 349 O LYS A 27 3.601 -4.280 -2.274 1.00 0.00 O ATOM 350 CB LYS A 27 1.814 -6.478 -1.357 1.00 0.00 C ATOM 351 CG LYS A 27 1.045 -6.524 -0.036 1.00 0.00 C ATOM 352 CD LYS A 27 1.676 -7.584 0.889 1.00 0.00 C ATOM 353 CE LYS A 27 2.979 -7.054 1.527 1.00 0.00 C ATOM 354 NZ LYS A 27 2.931 -7.230 3.008 1.00 0.00 N ATOM 0 H LYS A 27 2.132 -5.357 -4.133 1.00 0.00 H new ATOM 0 HA LYS A 27 0.444 -4.851 -1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 27 1.595 -7.364 -1.952 1.00 0.00 H new ATOM 0 HB3 LYS A 27 2.888 -6.477 -1.169 1.00 0.00 H new ATOM 0 HG2 LYS A 27 1.068 -5.546 0.445 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -0.002 -6.764 -0.221 1.00 0.00 H new ATOM 0 HD2 LYS A 27 0.968 -7.857 1.672 1.00 0.00 H new ATOM 0 HD3 LYS A 27 1.887 -8.489 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 27 3.837 -7.587 1.117 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.111 -6.000 1.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 3.594 -6.567 3.458 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 1.967 -7.040 3.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 3.198 -8.205 3.251 1.00 0.00 H new ATOM 368 N CYS A 28 2.082 -3.073 -1.238 1.00 0.00 N ATOM 369 CA CYS A 28 3.083 -2.007 -0.977 1.00 0.00 C ATOM 370 C CYS A 28 3.921 -2.314 0.207 1.00 0.00 C ATOM 371 O CYS A 28 3.544 -3.037 1.103 1.00 0.00 O ATOM 372 CB CYS A 28 2.414 -0.688 -0.697 1.00 0.00 C ATOM 373 SG CYS A 28 2.887 0.766 -1.669 1.00 0.00 S ATOM 0 H CYS A 28 1.140 -2.898 -0.888 1.00 0.00 H new ATOM 0 HA CYS A 28 3.698 -1.953 -1.876 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.341 -0.831 -0.822 1.00 0.00 H new ATOM 0 HB3 CYS A 28 2.584 -0.450 0.353 1.00 0.00 H new ATOM 378 N ILE A 29 5.031 -1.727 0.168 1.00 0.00 N ATOM 379 CA ILE A 29 5.993 -1.852 1.293 1.00 0.00 C ATOM 380 C ILE A 29 6.526 -0.457 1.660 1.00 0.00 C ATOM 381 O ILE A 29 7.162 0.193 0.854 1.00 0.00 O ATOM 382 CB ILE A 29 7.159 -2.739 0.862 1.00 0.00 C ATOM 383 CG1 ILE A 29 6.684 -3.918 -0.028 1.00 0.00 C ATOM 384 CG2 ILE A 29 7.872 -3.303 2.101 1.00 0.00 C ATOM 385 CD1 ILE A 29 5.947 -4.968 0.814 1.00 0.00 C ATOM 0 H ILE A 29 5.348 -1.142 -0.605 1.00 0.00 H new ATOM 0 HA ILE A 29 5.495 -2.294 2.156 1.00 0.00 H new ATOM 0 HB ILE A 29 7.844 -2.122 0.280 1.00 0.00 H new ATOM 0 HG12 ILE A 29 6.025 -3.546 -0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 29 7.541 -4.376 -0.522 1.00 0.00 H new ATOM 0 HG21 ILE A 29 8.703 -3.935 1.787 1.00 0.00 H new ATOM 0 HG22 ILE A 29 8.251 -2.481 2.708 1.00 0.00 H new ATOM 0 HG23 ILE A 29 7.169 -3.894 2.688 1.00 0.00 H new ATOM 0 HD11 ILE A 29 5.622 -5.787 0.172 1.00 0.00 H new ATOM 0 HD12 ILE A 29 6.617 -5.354 1.582 1.00 0.00 H new ATOM 0 HD13 ILE A 29 5.078 -4.511 1.287 1.00 0.00 H new ATOM 397 N LEU A 30 6.260 -0.017 2.872 1.00 0.00 N ATOM 398 CA LEU A 30 6.741 1.354 3.263 1.00 0.00 C ATOM 399 C LEU A 30 8.219 1.345 3.576 1.00 0.00 C ATOM 400 O LEU A 30 8.694 0.503 4.318 1.00 0.00 O ATOM 401 CB LEU A 30 6.009 1.853 4.518 1.00 0.00 C ATOM 402 CG LEU A 30 4.498 1.879 4.309 1.00 0.00 C ATOM 403 CD1 LEU A 30 3.853 2.672 5.446 1.00 0.00 C ATOM 404 CD2 LEU A 30 4.134 2.547 2.977 1.00 0.00 C ATOM 0 H LEU A 30 5.746 -0.529 3.589 1.00 0.00 H new ATOM 0 HA LEU A 30 6.539 2.010 2.416 1.00 0.00 H new ATOM 0 HB2 LEU A 30 6.250 1.207 5.362 1.00 0.00 H new ATOM 0 HB3 LEU A 30 6.360 2.853 4.772 1.00 0.00 H new ATOM 0 HG LEU A 30 4.135 0.851 4.296 1.00 0.00 H new ATOM 0 HD11 LEU A 30 2.772 2.696 5.305 1.00 0.00 H new ATOM 0 HD12 LEU A 30 4.084 2.196 6.399 1.00 0.00 H new ATOM 0 HD13 LEU A 30 4.242 3.690 5.446 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.051 2.551 2.856 1.00 0.00 H new ATOM 0 HD22 LEU A 30 4.503 3.573 2.971 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.589 1.993 2.156 1.00 0.00 H new ATOM 416 N GLY A 31 8.931 2.280 2.988 1.00 0.00 N ATOM 417 CA GLY A 31 10.373 2.388 3.304 1.00 0.00 C ATOM 418 C GLY A 31 11.208 3.524 3.886 1.00 0.00 C ATOM 419 O GLY A 31 11.099 3.850 5.050 1.00 0.00 O ATOM 0 H GLY A 31 8.574 2.958 2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 31 10.558 1.552 3.978 1.00 0.00 H new ATOM 0 HA3 GLY A 31 10.868 2.153 2.362 1.00 0.00 H new ATOM 423 N SER A 32 12.025 4.104 3.058 1.00 0.00 N ATOM 424 CA SER A 32 12.878 5.174 3.511 1.00 0.00 C ATOM 425 C SER A 32 13.500 5.889 2.319 1.00 0.00 C ATOM 426 O SER A 32 12.962 5.924 1.234 1.00 0.00 O ATOM 427 CB SER A 32 13.985 4.558 4.357 1.00 0.00 C ATOM 428 OG SER A 32 14.964 4.148 3.411 1.00 0.00 O ATOM 0 H SER A 32 12.123 3.861 2.072 1.00 0.00 H new ATOM 0 HA SER A 32 12.299 5.895 4.088 1.00 0.00 H new ATOM 0 HB2 SER A 32 14.393 5.280 5.064 1.00 0.00 H new ATOM 0 HB3 SER A 32 13.617 3.714 4.940 1.00 0.00 H new ATOM 0 HG SER A 32 15.720 3.738 3.880 1.00 0.00 H new ATOM 434 N ASP A 33 14.640 6.368 2.566 1.00 0.00 N ATOM 435 CA ASP A 33 15.391 7.175 1.546 1.00 0.00 C ATOM 436 C ASP A 33 16.087 6.249 0.566 1.00 0.00 C ATOM 437 O ASP A 33 17.291 6.275 0.407 1.00 0.00 O ATOM 438 CB ASP A 33 16.434 8.036 2.258 1.00 0.00 C ATOM 439 CG ASP A 33 16.901 9.148 1.315 1.00 0.00 C ATOM 440 OD1 ASP A 33 16.945 8.868 0.128 1.00 0.00 O ATOM 441 OD2 ASP A 33 17.187 10.214 1.834 1.00 0.00 O ATOM 0 H ASP A 33 15.129 6.249 3.453 1.00 0.00 H new ATOM 0 HA ASP A 33 14.693 7.811 1.002 1.00 0.00 H new ATOM 0 HB2 ASP A 33 16.009 8.467 3.165 1.00 0.00 H new ATOM 0 HB3 ASP A 33 17.282 7.423 2.563 1.00 0.00 H new ATOM 446 N GLY A 34 15.301 5.459 -0.063 1.00 0.00 N ATOM 447 CA GLY A 34 15.842 4.469 -1.029 1.00 0.00 C ATOM 448 C GLY A 34 14.989 3.220 -0.941 1.00 0.00 C ATOM 449 O GLY A 34 15.041 2.348 -1.786 1.00 0.00 O ATOM 0 H GLY A 34 14.287 5.446 0.044 1.00 0.00 H new ATOM 0 HA2 GLY A 34 15.823 4.874 -2.041 1.00 0.00 H new ATOM 0 HA3 GLY A 34 16.882 4.238 -0.797 1.00 0.00 H new ATOM 453 N GLU A 35 14.220 3.176 0.110 1.00 0.00 N ATOM 454 CA GLU A 35 13.316 2.052 0.337 1.00 0.00 C ATOM 455 C GLU A 35 11.926 2.570 0.515 1.00 0.00 C ATOM 456 O GLU A 35 11.019 1.848 0.840 1.00 0.00 O ATOM 457 CB GLU A 35 13.720 1.407 1.606 1.00 0.00 C ATOM 458 CG GLU A 35 14.671 0.256 1.309 1.00 0.00 C ATOM 459 CD GLU A 35 13.897 -0.898 0.668 1.00 0.00 C ATOM 460 OE1 GLU A 35 12.790 -1.128 1.127 1.00 0.00 O ATOM 461 OE2 GLU A 35 14.456 -1.483 -0.244 1.00 0.00 O ATOM 0 H GLU A 35 14.191 3.898 0.830 1.00 0.00 H new ATOM 0 HA GLU A 35 13.355 1.357 -0.502 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.204 2.134 2.258 1.00 0.00 H new ATOM 0 HB3 GLU A 35 12.841 1.039 2.136 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.465 0.590 0.641 1.00 0.00 H new ATOM 0 HG3 GLU A 35 15.149 -0.080 2.229 1.00 0.00 H new ATOM 468 N LYS A 36 11.861 3.817 0.280 1.00 0.00 N ATOM 469 CA LYS A 36 10.602 4.653 0.428 1.00 0.00 C ATOM 470 C LYS A 36 9.310 3.880 0.131 1.00 0.00 C ATOM 471 O LYS A 36 9.307 2.701 -0.091 1.00 0.00 O ATOM 472 CB LYS A 36 10.704 5.812 -0.565 1.00 0.00 C ATOM 473 CG LYS A 36 11.558 5.362 -1.744 1.00 0.00 C ATOM 474 CD LYS A 36 11.404 6.362 -2.897 1.00 0.00 C ATOM 475 CE LYS A 36 12.147 5.834 -4.132 1.00 0.00 C ATOM 476 NZ LYS A 36 11.214 5.712 -5.286 1.00 0.00 N ATOM 0 H LYS A 36 12.667 4.359 -0.032 1.00 0.00 H new ATOM 0 HA LYS A 36 10.543 4.980 1.466 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.712 6.107 -0.906 1.00 0.00 H new ATOM 0 HB3 LYS A 36 11.149 6.684 -0.086 1.00 0.00 H new ATOM 0 HG2 LYS A 36 12.604 5.294 -1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.254 4.367 -2.068 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.349 6.508 -3.128 1.00 0.00 H new ATOM 0 HD3 LYS A 36 11.804 7.334 -2.606 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.965 6.507 -4.387 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.590 4.863 -3.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.731 5.354 -6.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.447 5.052 -5.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.811 6.645 -5.507 1.00 0.00 H new ATOM 490 N ASN A 37 8.214 4.571 0.156 1.00 0.00 N ATOM 491 CA ASN A 37 6.949 3.874 -0.143 1.00 0.00 C ATOM 492 C ASN A 37 7.006 3.323 -1.561 1.00 0.00 C ATOM 493 O ASN A 37 6.911 4.070 -2.515 1.00 0.00 O ATOM 494 CB ASN A 37 5.774 4.840 -0.025 1.00 0.00 C ATOM 495 CG ASN A 37 6.116 6.003 0.909 1.00 0.00 C ATOM 496 OD1 ASN A 37 7.021 5.931 1.715 1.00 0.00 O ATOM 497 ND2 ASN A 37 5.401 7.093 0.833 1.00 0.00 N ATOM 0 H ASN A 37 8.140 5.566 0.366 1.00 0.00 H new ATOM 0 HA ASN A 37 6.812 3.060 0.569 1.00 0.00 H new ATOM 0 HB2 ASN A 37 5.514 5.225 -1.011 1.00 0.00 H new ATOM 0 HB3 ASN A 37 4.899 4.311 0.352 1.00 0.00 H new ATOM 0 HD21 ASN A 37 5.604 7.880 1.449 1.00 0.00 H new ATOM 0 HD22 ASN A 37 4.640 7.157 0.157 1.00 0.00 H new ATOM 504 N GLN A 38 7.165 2.024 -1.671 1.00 0.00 N ATOM 505 CA GLN A 38 7.270 1.411 -3.011 1.00 0.00 C ATOM 506 C GLN A 38 6.187 0.363 -3.215 1.00 0.00 C ATOM 507 O GLN A 38 5.731 -0.258 -2.276 1.00 0.00 O ATOM 508 CB GLN A 38 8.638 0.752 -3.157 1.00 0.00 C ATOM 509 CG GLN A 38 8.822 0.314 -4.611 1.00 0.00 C ATOM 510 CD GLN A 38 10.221 -0.287 -4.782 1.00 0.00 C ATOM 511 OE1 GLN A 38 10.657 -1.102 -3.994 1.00 0.00 O ATOM 512 NE2 GLN A 38 10.954 0.086 -5.796 1.00 0.00 N ATOM 0 H GLN A 38 7.225 1.374 -0.887 1.00 0.00 H new ATOM 0 HA GLN A 38 7.144 2.192 -3.760 1.00 0.00 H new ATOM 0 HB2 GLN A 38 9.425 1.449 -2.870 1.00 0.00 H new ATOM 0 HB3 GLN A 38 8.716 -0.108 -2.491 1.00 0.00 H new ATOM 0 HG2 GLN A 38 8.062 -0.419 -4.881 1.00 0.00 H new ATOM 0 HG3 GLN A 38 8.695 1.166 -5.279 1.00 0.00 H new ATOM 0 HE21 GLN A 38 10.594 0.770 -6.461 1.00 0.00 H new ATOM 0 HE22 GLN A 38 11.887 -0.307 -5.923 1.00 0.00 H new ATOM 521 N CYS A 39 5.807 0.192 -4.447 1.00 0.00 N ATOM 522 CA CYS A 39 4.756 -0.801 -4.767 1.00 0.00 C ATOM 523 C CYS A 39 5.336 -2.048 -5.406 1.00 0.00 C ATOM 524 O CYS A 39 5.792 -2.012 -6.534 1.00 0.00 O ATOM 525 CB CYS A 39 3.778 -0.179 -5.739 1.00 0.00 C ATOM 526 SG CYS A 39 2.024 -0.212 -5.292 1.00 0.00 S ATOM 0 H CYS A 39 6.182 0.700 -5.248 1.00 0.00 H new ATOM 0 HA CYS A 39 4.267 -1.086 -3.836 1.00 0.00 H new ATOM 0 HB2 CYS A 39 4.068 0.861 -5.889 1.00 0.00 H new ATOM 0 HB3 CYS A 39 3.890 -0.683 -6.699 1.00 0.00 H new ATOM 531 N VAL A 40 5.323 -3.127 -4.669 1.00 0.00 N ATOM 532 CA VAL A 40 5.779 -4.424 -5.274 1.00 0.00 C ATOM 533 C VAL A 40 4.708 -5.478 -5.109 1.00 0.00 C ATOM 534 O VAL A 40 3.843 -5.371 -4.278 1.00 0.00 O ATOM 535 CB VAL A 40 7.049 -4.892 -4.597 1.00 0.00 C ATOM 536 CG1 VAL A 40 6.861 -4.786 -3.092 1.00 0.00 C ATOM 537 CG2 VAL A 40 7.350 -6.346 -4.974 1.00 0.00 C ATOM 0 H VAL A 40 5.024 -3.173 -3.695 1.00 0.00 H new ATOM 0 HA VAL A 40 5.970 -4.266 -6.335 1.00 0.00 H new ATOM 0 HB VAL A 40 7.884 -4.271 -4.920 1.00 0.00 H new ATOM 0 HG11 VAL A 40 7.768 -5.120 -2.588 1.00 0.00 H new ATOM 0 HG12 VAL A 40 6.657 -3.750 -2.823 1.00 0.00 H new ATOM 0 HG13 VAL A 40 6.024 -5.413 -2.785 1.00 0.00 H new ATOM 0 HG21 VAL A 40 8.266 -6.668 -4.479 1.00 0.00 H new ATOM 0 HG22 VAL A 40 6.524 -6.983 -4.657 1.00 0.00 H new ATOM 0 HG23 VAL A 40 7.474 -6.424 -6.054 1.00 0.00 H new ATOM 547 N THR A 41 4.795 -6.468 -5.908 1.00 0.00 N ATOM 548 CA THR A 41 3.789 -7.549 -5.841 1.00 0.00 C ATOM 549 C THR A 41 3.940 -8.366 -4.556 1.00 0.00 C ATOM 550 O THR A 41 5.028 -8.556 -4.060 1.00 0.00 O ATOM 551 CB THR A 41 3.946 -8.471 -7.054 1.00 0.00 C ATOM 552 OG1 THR A 41 2.697 -9.137 -7.168 1.00 0.00 O ATOM 553 CG2 THR A 41 4.960 -9.584 -6.784 1.00 0.00 C ATOM 0 H THR A 41 5.520 -6.588 -6.615 1.00 0.00 H new ATOM 0 HA THR A 41 2.798 -7.094 -5.844 1.00 0.00 H new ATOM 0 HB THR A 41 4.258 -7.890 -7.922 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.722 -9.750 -7.932 1.00 0.00 H new ATOM 0 HG21 THR A 41 5.046 -10.219 -7.666 1.00 0.00 H new ATOM 0 HG22 THR A 41 5.931 -9.144 -6.557 1.00 0.00 H new ATOM 0 HG23 THR A 41 4.626 -10.183 -5.937 1.00 0.00 H new ATOM 561 N GLY A 42 2.838 -8.844 -4.049 1.00 0.00 N ATOM 562 CA GLY A 42 2.901 -9.648 -2.797 1.00 0.00 C ATOM 563 C GLY A 42 1.495 -10.017 -2.327 1.00 0.00 C ATOM 564 O GLY A 42 0.522 -9.404 -2.723 1.00 0.00 O ATOM 0 H GLY A 42 1.906 -8.715 -4.442 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.483 -10.554 -2.968 1.00 0.00 H new ATOM 0 HA3 GLY A 42 3.414 -9.082 -2.020 1.00 0.00 H new ATOM 568 N GLU A 43 1.416 -11.014 -1.491 1.00 0.00 N ATOM 569 CA GLU A 43 0.084 -11.438 -0.982 1.00 0.00 C ATOM 570 C GLU A 43 -0.357 -10.532 0.168 1.00 0.00 C ATOM 571 O GLU A 43 0.142 -10.638 1.272 1.00 0.00 O ATOM 572 CB GLU A 43 0.184 -12.881 -0.480 1.00 0.00 C ATOM 573 CG GLU A 43 -1.138 -13.605 -0.748 1.00 0.00 C ATOM 574 CD GLU A 43 -1.140 -14.143 -2.180 1.00 0.00 C ATOM 575 OE1 GLU A 43 -0.934 -13.330 -3.065 1.00 0.00 O ATOM 576 OE2 GLU A 43 -1.351 -15.338 -2.307 1.00 0.00 O ATOM 0 H GLU A 43 2.210 -11.550 -1.141 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.649 -11.367 -1.786 1.00 0.00 H new ATOM 0 HB2 GLU A 43 1.002 -13.397 -0.983 1.00 0.00 H new ATOM 0 HB3 GLU A 43 0.408 -12.892 0.587 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.267 -14.423 -0.040 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -1.975 -12.922 -0.603 1.00 0.00 H new ATOM 583 N GLY A 44 -1.282 -9.656 -0.120 1.00 0.00 N ATOM 584 CA GLY A 44 -1.786 -8.735 0.940 1.00 0.00 C ATOM 585 C GLY A 44 -3.207 -8.503 1.455 1.00 0.00 C ATOM 586 O GLY A 44 -4.166 -8.906 0.825 1.00 0.00 O ATOM 0 H GLY A 44 -1.709 -9.538 -1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -1.215 -9.004 1.829 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -1.445 -7.748 0.628 1.00 0.00 H new ATOM 590 N THR A 45 -3.316 -7.856 2.588 1.00 0.00 N ATOM 591 CA THR A 45 -4.670 -7.615 3.162 1.00 0.00 C ATOM 592 C THR A 45 -5.142 -6.159 2.860 1.00 0.00 C ATOM 593 O THR A 45 -4.344 -5.244 2.878 1.00 0.00 O ATOM 594 CB THR A 45 -4.585 -7.816 4.678 1.00 0.00 C ATOM 595 OG1 THR A 45 -5.930 -7.800 5.127 1.00 0.00 O ATOM 596 CG2 THR A 45 -3.917 -6.623 5.365 1.00 0.00 C ATOM 0 H THR A 45 -2.536 -7.489 3.133 1.00 0.00 H new ATOM 0 HA THR A 45 -5.385 -8.307 2.718 1.00 0.00 H new ATOM 0 HB THR A 45 -4.026 -8.725 4.899 1.00 0.00 H new ATOM 0 HG1 THR A 45 -5.952 -7.926 6.099 1.00 0.00 H new ATOM 0 HG21 THR A 45 -3.873 -6.800 6.440 1.00 0.00 H new ATOM 0 HG22 THR A 45 -2.906 -6.499 4.976 1.00 0.00 H new ATOM 0 HG23 THR A 45 -4.495 -5.720 5.169 1.00 0.00 H new ATOM 604 N PRO A 46 -6.440 -5.970 2.586 1.00 0.00 N ATOM 605 CA PRO A 46 -6.991 -4.618 2.393 1.00 0.00 C ATOM 606 C PRO A 46 -6.656 -3.710 3.578 1.00 0.00 C ATOM 607 O PRO A 46 -6.142 -4.161 4.582 1.00 0.00 O ATOM 608 CB PRO A 46 -8.514 -4.825 2.322 1.00 0.00 C ATOM 609 CG PRO A 46 -8.768 -6.355 2.211 1.00 0.00 C ATOM 610 CD PRO A 46 -7.429 -7.059 2.442 1.00 0.00 C ATOM 0 HA PRO A 46 -6.580 -4.142 1.503 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.999 -4.418 3.210 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -8.933 -4.302 1.462 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -9.503 -6.677 2.949 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -9.170 -6.607 1.230 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.461 -7.683 3.335 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.178 -7.712 1.606 1.00 0.00 H new ATOM 618 N GLU A 47 -6.956 -2.446 3.433 1.00 0.00 N ATOM 619 CA GLU A 47 -6.698 -1.492 4.522 1.00 0.00 C ATOM 620 C GLU A 47 -8.030 -1.176 5.272 1.00 0.00 C ATOM 621 O GLU A 47 -8.866 -0.471 4.742 1.00 0.00 O ATOM 622 CB GLU A 47 -6.166 -0.207 3.889 1.00 0.00 C ATOM 623 CG GLU A 47 -5.671 0.739 4.984 1.00 0.00 C ATOM 624 CD GLU A 47 -4.229 0.384 5.367 1.00 0.00 C ATOM 625 OE1 GLU A 47 -3.469 0.125 4.449 1.00 0.00 O ATOM 626 OE2 GLU A 47 -3.969 0.396 6.558 1.00 0.00 O ATOM 0 H GLU A 47 -7.372 -2.042 2.594 1.00 0.00 H new ATOM 0 HA GLU A 47 -5.982 -1.907 5.231 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.354 -0.439 3.200 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -6.951 0.275 3.306 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -5.721 1.771 4.635 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -6.317 0.667 5.859 1.00 0.00 H new ATOM 633 N PRO A 48 -8.215 -1.699 6.492 1.00 0.00 N ATOM 634 CA PRO A 48 -9.471 -1.476 7.223 1.00 0.00 C ATOM 635 C PRO A 48 -9.682 0.009 7.524 1.00 0.00 C ATOM 636 O PRO A 48 -8.741 0.777 7.567 1.00 0.00 O ATOM 637 CB PRO A 48 -9.320 -2.260 8.537 1.00 0.00 C ATOM 638 CG PRO A 48 -7.913 -2.921 8.528 1.00 0.00 C ATOM 639 CD PRO A 48 -7.222 -2.518 7.215 1.00 0.00 C ATOM 0 HA PRO A 48 -10.331 -1.802 6.638 1.00 0.00 H new ATOM 0 HB2 PRO A 48 -9.426 -1.595 9.394 1.00 0.00 H new ATOM 0 HB3 PRO A 48 -10.099 -3.018 8.623 1.00 0.00 H new ATOM 0 HG2 PRO A 48 -7.328 -2.590 9.386 1.00 0.00 H new ATOM 0 HG3 PRO A 48 -7.998 -4.005 8.599 1.00 0.00 H new ATOM 0 HD2 PRO A 48 -6.310 -1.953 7.407 1.00 0.00 H new ATOM 0 HD3 PRO A 48 -6.937 -3.395 6.634 1.00 0.00 H new ATOM 647 N GLN A 49 -10.918 0.382 7.726 1.00 0.00 N ATOM 648 CA GLN A 49 -11.213 1.811 8.028 1.00 0.00 C ATOM 649 C GLN A 49 -11.007 2.092 9.517 1.00 0.00 C ATOM 650 O GLN A 49 -11.072 3.261 9.861 1.00 0.00 O ATOM 651 CB GLN A 49 -12.669 2.107 7.657 1.00 0.00 C ATOM 652 CG GLN A 49 -12.877 1.811 6.171 1.00 0.00 C ATOM 653 CD GLN A 49 -13.614 2.984 5.520 1.00 0.00 C ATOM 654 OE1 GLN A 49 -13.235 3.462 4.468 1.00 0.00 O ATOM 655 NE2 GLN A 49 -14.668 3.475 6.109 1.00 0.00 N ATOM 656 OXT GLN A 49 -10.796 1.123 10.228 1.00 0.00 O ATOM 0 H GLN A 49 -11.729 -0.236 7.695 1.00 0.00 H new ATOM 0 HA GLN A 49 -10.539 2.445 7.452 1.00 0.00 H new ATOM 0 HB2 GLN A 49 -13.342 1.497 8.260 1.00 0.00 H new ATOM 0 HB3 GLN A 49 -12.907 3.149 7.870 1.00 0.00 H new ATOM 0 HG2 GLN A 49 -11.916 1.654 5.682 1.00 0.00 H new ATOM 0 HG3 GLN A 49 -13.451 0.893 6.048 1.00 0.00 H new ATOM 0 HE21 GLN A 49 -14.990 3.078 6.992 1.00 0.00 H new ATOM 0 HE22 GLN A 49 -15.170 4.256 5.687 1.00 0.00 H new TER 665 GLN A 49