USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 228 hydrogens (6 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 NoAdj-H: A 1 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Set 1.1: A 21 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 25 HIS : no HD1:sc= -3.44! C(o=-3.4!,f=-7!) USER MOD Set 2.1: A 10 ASN :FLIP amide:sc= -0.228 F(o=-1.9,f=-0.2) USER MOD Set 2.2: A 17 THR OG1 : rot 171:sc= 0.0281 USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=-0.15) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 165:sc= -0.246 USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 28 ASN : amide:sc= -0.0261 K(o=-0.026,f=-1.9!) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 6.907 -3.045 5.265 1.00 0.00 N HETATM 2 CA PCA A 1 6.574 -2.751 3.855 1.00 0.00 C HETATM 3 CB PCA A 1 6.061 -4.068 3.273 1.00 0.00 C HETATM 4 CG PCA A 1 6.214 -5.084 4.395 1.00 0.00 C HETATM 5 CD PCA A 1 6.715 -4.343 5.452 1.00 0.00 C HETATM 6 OE PCA A 1 6.979 -4.864 6.534 1.00 0.00 O HETATM 7 C PCA A 1 5.591 -1.769 3.767 1.00 0.00 C HETATM 8 O PCA A 1 4.401 -2.107 3.941 1.00 0.00 O HETATM 0 H2 PCA A 1 7.642 -3.780 5.302 1.00 0.00 H new HETATM 0 HA PCA A 1 7.441 -2.374 3.313 1.00 0.00 H new HETATM 0 HB2 PCA A 1 5.021 -3.981 2.959 1.00 0.00 H new HETATM 0 HB3 PCA A 1 6.636 -4.361 2.395 1.00 0.00 H new HETATM 0 HG2 PCA A 1 5.260 -5.546 4.648 1.00 0.00 H new HETATM 0 HG3 PCA A 1 6.893 -5.889 4.115 1.00 0.00 H new ATOM 15 N TRP A 2 5.987 -0.525 3.503 1.00 0.00 N ATOM 16 CA TRP A 2 5.024 0.567 3.394 1.00 0.00 C ATOM 17 C TRP A 2 4.142 0.377 2.166 1.00 0.00 C ATOM 18 O TRP A 2 4.640 0.117 1.071 1.00 0.00 O ATOM 19 CB TRP A 2 5.758 1.905 3.296 1.00 0.00 C ATOM 20 CG TRP A 2 4.762 3.019 3.300 1.00 0.00 C ATOM 21 CD1 TRP A 2 4.295 3.638 4.407 1.00 0.00 C ATOM 22 CD2 TRP A 2 4.104 3.655 2.166 1.00 0.00 C ATOM 23 NE1 TRP A 2 3.393 4.616 4.027 1.00 0.00 N ATOM 24 CE2 TRP A 2 3.241 4.665 2.655 1.00 0.00 C ATOM 25 CE3 TRP A 2 4.172 3.458 0.775 1.00 0.00 C ATOM 26 CZ2 TRP A 2 2.473 5.451 1.795 1.00 0.00 C ATOM 27 CZ3 TRP A 2 3.400 4.246 -0.094 1.00 0.00 C ATOM 28 CH2 TRP A 2 2.553 5.240 0.415 1.00 0.00 C ATOM 0 H TRP A 2 6.959 -0.250 3.362 1.00 0.00 H new ATOM 0 HA TRP A 2 4.396 0.564 4.285 1.00 0.00 H new ATOM 0 HB2 TRP A 2 6.448 2.016 4.133 1.00 0.00 H new ATOM 0 HB3 TRP A 2 6.355 1.939 2.384 1.00 0.00 H new ATOM 0 HD1 TRP A 2 4.580 3.407 5.423 1.00 0.00 H new ATOM 0 HE1 TRP A 2 2.901 5.226 4.680 1.00 0.00 H new ATOM 0 HE3 TRP A 2 4.822 2.696 0.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 1.822 6.216 2.192 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 3.459 4.085 -1.160 1.00 0.00 H new ATOM 0 HH2 TRP A 2 1.962 5.843 -0.259 1.00 0.00 H new ATOM 39 N CYS A 3 2.830 0.509 2.357 1.00 0.00 N ATOM 40 CA CYS A 3 1.884 0.347 1.258 1.00 0.00 C ATOM 41 C CYS A 3 1.072 1.621 1.050 1.00 0.00 C ATOM 42 O CYS A 3 0.828 2.387 1.982 1.00 0.00 O ATOM 43 CB CYS A 3 0.931 -0.811 1.559 1.00 0.00 C ATOM 44 SG CYS A 3 1.875 -2.349 1.710 1.00 0.00 S ATOM 0 H CYS A 3 2.402 0.726 3.257 1.00 0.00 H new ATOM 0 HA CYS A 3 2.450 0.136 0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 3 0.385 -0.615 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 3 0.191 -0.903 0.764 1.00 0.00 H new ATOM 49 N GLN A 4 0.661 1.838 -0.196 1.00 0.00 N ATOM 50 CA GLN A 4 -0.113 3.019 -0.540 1.00 0.00 C ATOM 51 C GLN A 4 -1.603 2.786 -0.266 1.00 0.00 C ATOM 52 O GLN A 4 -2.026 1.655 -0.028 1.00 0.00 O ATOM 53 CB GLN A 4 0.087 3.376 -2.018 1.00 0.00 C ATOM 54 CG GLN A 4 1.120 2.435 -2.646 1.00 0.00 C ATOM 55 CD GLN A 4 1.421 2.867 -4.078 1.00 0.00 C ATOM 56 OE1 GLN A 4 1.740 4.030 -4.324 1.00 0.00 O ATOM 57 NE2 GLN A 4 1.342 1.991 -5.043 1.00 0.00 N ATOM 0 H GLN A 4 0.852 1.213 -0.979 1.00 0.00 H new ATOM 0 HA GLN A 4 0.236 3.845 0.079 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -0.860 3.298 -2.551 1.00 0.00 H new ATOM 0 HB3 GLN A 4 0.421 4.410 -2.110 1.00 0.00 H new ATOM 0 HG2 GLN A 4 2.036 2.442 -2.056 1.00 0.00 H new ATOM 0 HG3 GLN A 4 0.744 1.412 -2.638 1.00 0.00 H new ATOM 0 HE21 GLN A 4 1.077 1.028 -4.837 1.00 0.00 H new ATOM 0 HE22 GLN A 4 1.545 2.270 -6.003 1.00 0.00 H new ATOM 66 N PRO A 5 -2.402 3.831 -0.298 1.00 0.00 N ATOM 67 CA PRO A 5 -3.870 3.726 -0.052 1.00 0.00 C ATOM 68 C PRO A 5 -4.546 2.789 -1.047 1.00 0.00 C ATOM 69 O PRO A 5 -4.258 2.822 -2.244 1.00 0.00 O ATOM 70 CB PRO A 5 -4.396 5.148 -0.253 1.00 0.00 C ATOM 71 CG PRO A 5 -3.210 6.043 -0.164 1.00 0.00 C ATOM 72 CD PRO A 5 -1.995 5.219 -0.570 1.00 0.00 C ATOM 0 HA PRO A 5 -4.075 3.323 0.940 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -4.888 5.248 -1.220 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -5.134 5.402 0.508 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -3.328 6.905 -0.821 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -3.093 6.428 0.849 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -1.747 5.364 -1.622 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -1.113 5.497 0.007 1.00 0.00 H new ATOM 80 N GLY A 6 -5.453 1.970 -0.546 1.00 0.00 N ATOM 81 CA GLY A 6 -6.180 1.033 -1.398 1.00 0.00 C ATOM 82 C GLY A 6 -5.358 -0.225 -1.675 1.00 0.00 C ATOM 83 O GLY A 6 -5.804 -1.119 -2.395 1.00 0.00 O ATOM 0 H GLY A 6 -5.706 1.931 0.441 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.119 0.757 -0.919 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -6.434 1.518 -2.341 1.00 0.00 H new ATOM 87 N TYR A 7 -4.159 -0.290 -1.098 1.00 0.00 N ATOM 88 CA TYR A 7 -3.280 -1.446 -1.281 1.00 0.00 C ATOM 89 C TYR A 7 -2.944 -2.077 0.058 1.00 0.00 C ATOM 90 O TYR A 7 -3.165 -1.484 1.114 1.00 0.00 O ATOM 91 CB TYR A 7 -1.984 -1.031 -1.978 1.00 0.00 C ATOM 92 CG TYR A 7 -2.229 -0.896 -3.459 1.00 0.00 C ATOM 93 CD1 TYR A 7 -3.075 0.108 -3.943 1.00 0.00 C ATOM 94 CD2 TYR A 7 -1.613 -1.782 -4.352 1.00 0.00 C ATOM 95 CE1 TYR A 7 -3.306 0.226 -5.320 1.00 0.00 C ATOM 96 CE2 TYR A 7 -1.843 -1.663 -5.727 1.00 0.00 C ATOM 97 CZ TYR A 7 -2.690 -0.659 -6.211 1.00 0.00 C ATOM 98 OH TYR A 7 -2.917 -0.543 -7.568 1.00 0.00 O ATOM 0 H TYR A 7 -3.774 0.442 -0.501 1.00 0.00 H new ATOM 0 HA TYR A 7 -3.807 -2.172 -1.901 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.626 -0.085 -1.570 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -1.206 -1.772 -1.794 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -3.550 0.792 -3.255 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.960 -2.557 -3.979 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -3.960 1.000 -5.693 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -1.367 -2.346 -6.415 1.00 0.00 H new ATOM 0 HH TYR A 7 -2.412 -1.235 -8.044 1.00 0.00 H new ATOM 108 N ALA A 8 -2.406 -3.284 0.005 1.00 0.00 N ATOM 109 CA ALA A 8 -2.028 -3.994 1.217 1.00 0.00 C ATOM 110 C ALA A 8 -0.752 -4.793 0.981 1.00 0.00 C ATOM 111 O ALA A 8 -0.602 -5.460 -0.042 1.00 0.00 O ATOM 112 CB ALA A 8 -3.154 -4.934 1.654 1.00 0.00 C ATOM 0 H ALA A 8 -2.221 -3.792 -0.860 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.850 -3.263 2.006 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.858 -5.459 2.562 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -4.057 -4.355 1.848 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -3.350 -5.659 0.864 1.00 0.00 H new ATOM 118 N TYR A 9 0.165 -4.724 1.935 1.00 0.00 N ATOM 119 CA TYR A 9 1.425 -5.441 1.815 1.00 0.00 C ATOM 120 C TYR A 9 1.186 -6.885 1.406 1.00 0.00 C ATOM 121 O TYR A 9 0.305 -7.554 1.947 1.00 0.00 O ATOM 122 CB TYR A 9 2.182 -5.407 3.139 1.00 0.00 C ATOM 123 CG TYR A 9 3.340 -6.384 3.093 1.00 0.00 C ATOM 124 CD1 TYR A 9 4.170 -6.451 1.968 1.00 0.00 C ATOM 125 CD2 TYR A 9 3.577 -7.224 4.187 1.00 0.00 C ATOM 126 CE1 TYR A 9 5.237 -7.356 1.936 1.00 0.00 C ATOM 127 CE2 TYR A 9 4.643 -8.130 4.156 1.00 0.00 C ATOM 128 CZ TYR A 9 5.473 -8.197 3.031 1.00 0.00 C ATOM 129 OH TYR A 9 6.526 -9.088 3.002 1.00 0.00 O ATOM 0 H TYR A 9 0.062 -4.183 2.794 1.00 0.00 H new ATOM 0 HA TYR A 9 2.020 -4.950 1.046 1.00 0.00 H new ATOM 0 HB2 TYR A 9 2.551 -4.400 3.332 1.00 0.00 H new ATOM 0 HB3 TYR A 9 1.511 -5.663 3.959 1.00 0.00 H new ATOM 0 HD1 TYR A 9 3.987 -5.803 1.123 1.00 0.00 H new ATOM 0 HD2 TYR A 9 2.937 -7.173 5.055 1.00 0.00 H new ATOM 0 HE1 TYR A 9 5.878 -7.406 1.068 1.00 0.00 H new ATOM 0 HE2 TYR A 9 4.825 -8.778 5.001 1.00 0.00 H new ATOM 0 HH TYR A 9 6.700 -9.419 3.908 1.00 0.00 H new ATOM 139 N ASN A 10 1.974 -7.355 0.441 1.00 0.00 N ATOM 140 CA ASN A 10 1.838 -8.721 -0.043 1.00 0.00 C ATOM 141 C ASN A 10 3.135 -9.524 0.201 1.00 0.00 C ATOM 142 O ASN A 10 4.062 -9.471 -0.608 1.00 0.00 O ATOM 143 CB ASN A 10 1.509 -8.711 -1.532 1.00 0.00 C ATOM 144 CG ASN A 10 0.553 -9.852 -1.853 1.00 0.00 C ATOM 145 OD1 ASN A 10 1.033 -11.009 -2.220 1.00 0.00 O flip ATOM 146 ND2 ASN A 10 -0.663 -9.687 -1.767 1.00 0.00 N flip ATOM 0 H ASN A 10 2.707 -6.813 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 10 1.028 -9.201 0.506 1.00 0.00 H new ATOM 0 HB2 ASN A 10 1.059 -7.758 -1.809 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.423 -8.814 -2.117 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -1.036 -8.782 -1.480 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -1.298 -10.455 -1.983 1.00 0.00 H new ATOM 153 N PRO A 11 3.221 -10.256 1.296 1.00 0.00 N ATOM 154 CA PRO A 11 4.427 -11.064 1.636 1.00 0.00 C ATOM 155 C PRO A 11 4.544 -12.318 0.780 1.00 0.00 C ATOM 156 O PRO A 11 5.490 -13.093 0.921 1.00 0.00 O ATOM 157 CB PRO A 11 4.237 -11.421 3.118 1.00 0.00 C ATOM 158 CG PRO A 11 2.770 -11.335 3.370 1.00 0.00 C ATOM 159 CD PRO A 11 2.179 -10.387 2.329 1.00 0.00 C ATOM 0 HA PRO A 11 5.347 -10.511 1.448 1.00 0.00 H new ATOM 0 HB2 PRO A 11 4.613 -12.422 3.331 1.00 0.00 H new ATOM 0 HB3 PRO A 11 4.785 -10.732 3.760 1.00 0.00 H new ATOM 0 HG2 PRO A 11 2.310 -12.320 3.296 1.00 0.00 H new ATOM 0 HG3 PRO A 11 2.575 -10.967 4.377 1.00 0.00 H new ATOM 0 HD2 PRO A 11 1.256 -10.787 1.910 1.00 0.00 H new ATOM 0 HD3 PRO A 11 1.936 -9.420 2.769 1.00 0.00 H new ATOM 167 N VAL A 12 3.577 -12.510 -0.109 1.00 0.00 N ATOM 168 CA VAL A 12 3.580 -13.674 -0.982 1.00 0.00 C ATOM 169 C VAL A 12 4.073 -13.284 -2.363 1.00 0.00 C ATOM 170 O VAL A 12 4.469 -14.138 -3.157 1.00 0.00 O ATOM 171 CB VAL A 12 2.171 -14.264 -1.085 1.00 0.00 C ATOM 172 CG1 VAL A 12 2.231 -15.593 -1.841 1.00 0.00 C ATOM 173 CG2 VAL A 12 1.612 -14.500 0.319 1.00 0.00 C ATOM 0 H VAL A 12 2.787 -11.879 -0.243 1.00 0.00 H new ATOM 0 HA VAL A 12 4.248 -14.425 -0.560 1.00 0.00 H new ATOM 0 HB VAL A 12 1.524 -13.569 -1.620 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.229 -16.015 -1.915 1.00 0.00 H new ATOM 0 HG12 VAL A 12 2.629 -15.425 -2.842 1.00 0.00 H new ATOM 0 HG13 VAL A 12 2.878 -16.288 -1.305 1.00 0.00 H new ATOM 0 HG21 VAL A 12 0.609 -14.920 0.245 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.258 -15.195 0.856 1.00 0.00 H new ATOM 0 HG23 VAL A 12 1.570 -13.553 0.858 1.00 0.00 H new ATOM 183 N LEU A 13 4.045 -11.985 -2.640 1.00 0.00 N ATOM 184 CA LEU A 13 4.498 -11.477 -3.920 1.00 0.00 C ATOM 185 C LEU A 13 5.808 -10.709 -3.727 1.00 0.00 C ATOM 186 O LEU A 13 6.746 -10.859 -4.511 1.00 0.00 O ATOM 187 CB LEU A 13 3.403 -10.591 -4.557 1.00 0.00 C ATOM 188 CG LEU A 13 4.021 -9.359 -5.230 1.00 0.00 C ATOM 189 CD1 LEU A 13 4.980 -9.799 -6.346 1.00 0.00 C ATOM 190 CD2 LEU A 13 2.922 -8.496 -5.841 1.00 0.00 C ATOM 0 H LEU A 13 3.713 -11.269 -1.993 1.00 0.00 H new ATOM 0 HA LEU A 13 4.687 -12.305 -4.603 1.00 0.00 H new ATOM 0 HB2 LEU A 13 2.843 -11.169 -5.292 1.00 0.00 H new ATOM 0 HB3 LEU A 13 2.694 -10.275 -3.792 1.00 0.00 H new ATOM 0 HG LEU A 13 4.566 -8.787 -4.479 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.415 -8.919 -6.820 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.774 -10.413 -5.922 1.00 0.00 H new ATOM 0 HD13 LEU A 13 4.432 -10.378 -7.090 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.368 -7.623 -6.317 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.375 -9.076 -6.585 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.236 -8.172 -5.058 1.00 0.00 H new ATOM 202 N GLY A 14 5.860 -9.889 -2.670 1.00 0.00 N ATOM 203 CA GLY A 14 7.060 -9.101 -2.373 1.00 0.00 C ATOM 204 C GLY A 14 6.778 -7.596 -2.304 1.00 0.00 C ATOM 205 O GLY A 14 7.690 -6.804 -2.066 1.00 0.00 O ATOM 0 H GLY A 14 5.092 -9.755 -2.012 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.481 -9.431 -1.423 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.813 -9.291 -3.138 1.00 0.00 H new ATOM 209 N ILE A 15 5.522 -7.204 -2.511 1.00 0.00 N ATOM 210 CA ILE A 15 5.150 -5.793 -2.463 1.00 0.00 C ATOM 211 C ILE A 15 3.689 -5.647 -2.060 1.00 0.00 C ATOM 212 O ILE A 15 3.056 -6.614 -1.657 1.00 0.00 O ATOM 213 CB ILE A 15 5.369 -5.131 -3.828 1.00 0.00 C ATOM 214 CG1 ILE A 15 4.608 -5.912 -4.912 1.00 0.00 C ATOM 215 CG2 ILE A 15 6.861 -5.130 -4.163 1.00 0.00 C ATOM 216 CD1 ILE A 15 4.175 -4.959 -6.021 1.00 0.00 C ATOM 0 H ILE A 15 4.750 -7.840 -2.712 1.00 0.00 H new ATOM 0 HA ILE A 15 5.781 -5.300 -1.723 1.00 0.00 H new ATOM 0 HB ILE A 15 5.000 -4.106 -3.791 1.00 0.00 H new ATOM 0 HG12 ILE A 15 5.243 -6.698 -5.321 1.00 0.00 H new ATOM 0 HG13 ILE A 15 3.736 -6.401 -4.478 1.00 0.00 H new ATOM 0 HG21 ILE A 15 7.016 -4.659 -5.134 1.00 0.00 H new ATOM 0 HG22 ILE A 15 7.405 -4.574 -3.399 1.00 0.00 H new ATOM 0 HG23 ILE A 15 7.227 -6.156 -4.195 1.00 0.00 H new ATOM 0 HD11 ILE A 15 3.636 -5.515 -6.788 1.00 0.00 H new ATOM 0 HD12 ILE A 15 3.525 -4.189 -5.606 1.00 0.00 H new ATOM 0 HD13 ILE A 15 5.055 -4.491 -6.463 1.00 0.00 H new ATOM 228 N CYS A 16 3.161 -4.434 -2.178 1.00 0.00 N ATOM 229 CA CYS A 16 1.773 -4.183 -1.830 1.00 0.00 C ATOM 230 C CYS A 16 0.885 -4.355 -3.053 1.00 0.00 C ATOM 231 O CYS A 16 1.264 -3.989 -4.166 1.00 0.00 O ATOM 232 CB CYS A 16 1.626 -2.767 -1.279 1.00 0.00 C ATOM 233 SG CYS A 16 2.899 -2.477 -0.027 1.00 0.00 S ATOM 0 H CYS A 16 3.671 -3.616 -2.510 1.00 0.00 H new ATOM 0 HA CYS A 16 1.466 -4.899 -1.068 1.00 0.00 H new ATOM 0 HB2 CYS A 16 1.720 -2.039 -2.085 1.00 0.00 H new ATOM 0 HB3 CYS A 16 0.635 -2.635 -0.844 1.00 0.00 H new ATOM 238 N THR A 17 -0.297 -4.917 -2.831 1.00 0.00 N ATOM 239 CA THR A 17 -1.245 -5.145 -3.920 1.00 0.00 C ATOM 240 C THR A 17 -2.602 -4.550 -3.582 1.00 0.00 C ATOM 241 O THR A 17 -2.951 -4.400 -2.413 1.00 0.00 O ATOM 242 CB THR A 17 -1.405 -6.645 -4.176 1.00 0.00 C ATOM 243 OG1 THR A 17 -1.901 -7.278 -3.006 1.00 0.00 O ATOM 244 CG2 THR A 17 -0.054 -7.239 -4.546 1.00 0.00 C ATOM 0 H THR A 17 -0.623 -5.222 -1.914 1.00 0.00 H new ATOM 0 HA THR A 17 -0.855 -4.661 -4.815 1.00 0.00 H new ATOM 0 HB THR A 17 -2.108 -6.802 -4.994 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.140 -8.206 -3.212 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.164 -8.308 -4.729 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.323 -6.754 -5.446 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.649 -7.082 -3.728 1.00 0.00 H new ATOM 252 N ILE A 18 -3.364 -4.216 -4.611 1.00 0.00 N ATOM 253 CA ILE A 18 -4.673 -3.640 -4.408 1.00 0.00 C ATOM 254 C ILE A 18 -5.535 -4.567 -3.558 1.00 0.00 C ATOM 255 O ILE A 18 -5.604 -5.770 -3.808 1.00 0.00 O ATOM 256 CB ILE A 18 -5.338 -3.392 -5.757 1.00 0.00 C ATOM 257 CG1 ILE A 18 -6.498 -2.411 -5.580 1.00 0.00 C ATOM 258 CG2 ILE A 18 -5.875 -4.712 -6.305 1.00 0.00 C ATOM 259 CD1 ILE A 18 -6.835 -1.779 -6.923 1.00 0.00 C ATOM 0 H ILE A 18 -3.096 -4.335 -5.588 1.00 0.00 H new ATOM 0 HA ILE A 18 -4.566 -2.691 -3.882 1.00 0.00 H new ATOM 0 HB ILE A 18 -4.609 -2.975 -6.451 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -7.370 -2.930 -5.181 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -6.229 -1.639 -4.859 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -6.351 -4.538 -7.270 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -5.052 -5.416 -6.428 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -6.605 -5.125 -5.609 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -7.662 -1.079 -6.799 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -5.963 -1.247 -7.304 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -7.122 -2.558 -7.630 1.00 0.00 H new ATOM 271 N THR A 19 -6.190 -3.999 -2.551 1.00 0.00 N ATOM 272 CA THR A 19 -7.041 -4.785 -1.667 1.00 0.00 C ATOM 273 C THR A 19 -8.482 -4.785 -2.166 1.00 0.00 C ATOM 274 O THR A 19 -8.879 -3.917 -2.942 1.00 0.00 O ATOM 275 CB THR A 19 -6.994 -4.216 -0.246 1.00 0.00 C ATOM 276 OG1 THR A 19 -8.133 -4.659 0.480 1.00 0.00 O ATOM 277 CG2 THR A 19 -6.987 -2.690 -0.309 1.00 0.00 C ATOM 0 H THR A 19 -6.148 -3.005 -2.328 1.00 0.00 H new ATOM 0 HA THR A 19 -6.669 -5.810 -1.660 1.00 0.00 H new ATOM 0 HB THR A 19 -6.090 -4.561 0.255 1.00 0.00 H new ATOM 0 HG1 THR A 19 -8.102 -4.296 1.390 1.00 0.00 H new ATOM 0 HG21 THR A 19 -6.954 -2.284 0.702 1.00 0.00 H new ATOM 0 HG22 THR A 19 -6.112 -2.353 -0.864 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.891 -2.342 -0.810 1.00 0.00 H new ATOM 285 N LEU A 20 -9.259 -5.762 -1.712 1.00 0.00 N ATOM 286 CA LEU A 20 -10.656 -5.868 -2.112 1.00 0.00 C ATOM 287 C LEU A 20 -11.433 -4.635 -1.663 1.00 0.00 C ATOM 288 O LEU A 20 -12.440 -4.271 -2.266 1.00 0.00 O ATOM 289 CB LEU A 20 -11.288 -7.119 -1.518 1.00 0.00 C ATOM 290 CG LEU A 20 -12.701 -7.300 -2.095 1.00 0.00 C ATOM 291 CD1 LEU A 20 -12.638 -7.519 -3.613 1.00 0.00 C ATOM 292 CD2 LEU A 20 -13.338 -8.511 -1.453 1.00 0.00 C ATOM 0 H LEU A 20 -8.946 -6.489 -1.069 1.00 0.00 H new ATOM 0 HA LEU A 20 -10.695 -5.935 -3.199 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -10.676 -7.992 -1.745 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.334 -7.036 -0.432 1.00 0.00 H new ATOM 0 HG LEU A 20 -13.286 -6.403 -1.890 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -13.647 -7.645 -4.005 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -12.171 -6.655 -4.086 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -12.051 -8.412 -3.828 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -14.342 -8.650 -1.855 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.736 -9.395 -1.666 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -13.396 -8.363 -0.375 1.00 0.00 H new ATOM 304 N SER A 21 -10.960 -4.002 -0.597 1.00 0.00 N ATOM 305 CA SER A 21 -11.624 -2.817 -0.062 1.00 0.00 C ATOM 306 C SER A 21 -11.812 -1.773 -1.155 1.00 0.00 C ATOM 307 O SER A 21 -12.829 -1.083 -1.183 1.00 0.00 O ATOM 308 CB SER A 21 -10.795 -2.220 1.074 1.00 0.00 C ATOM 309 OG SER A 21 -11.480 -1.095 1.612 1.00 0.00 O ATOM 0 H SER A 21 -10.124 -4.286 -0.087 1.00 0.00 H new ATOM 0 HA SER A 21 -12.602 -3.113 0.319 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.630 -2.966 1.851 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.813 -1.921 0.706 1.00 0.00 H new ATOM 0 HG SER A 21 -10.953 -0.709 2.342 1.00 0.00 H new ATOM 315 N ARG A 22 -10.830 -1.666 -2.051 1.00 0.00 N ATOM 316 CA ARG A 22 -10.902 -0.695 -3.137 1.00 0.00 C ATOM 317 C ARG A 22 -12.325 -0.599 -3.669 1.00 0.00 C ATOM 318 O ARG A 22 -12.747 0.455 -4.145 1.00 0.00 O ATOM 319 CB ARG A 22 -9.957 -1.106 -4.277 1.00 0.00 C ATOM 320 CG ARG A 22 -9.805 0.053 -5.275 1.00 0.00 C ATOM 321 CD ARG A 22 -8.671 0.982 -4.829 1.00 0.00 C ATOM 322 NE ARG A 22 -8.514 2.080 -5.777 1.00 0.00 N ATOM 323 CZ ARG A 22 -7.608 3.031 -5.578 1.00 0.00 C ATOM 324 NH1 ARG A 22 -6.839 2.993 -4.523 1.00 0.00 N ATOM 325 NH2 ARG A 22 -7.485 4.006 -6.437 1.00 0.00 N ATOM 0 H ARG A 22 -9.984 -2.235 -2.045 1.00 0.00 H new ATOM 0 HA ARG A 22 -10.600 0.278 -2.749 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -8.982 -1.379 -3.872 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -10.349 -1.987 -4.786 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -9.596 -0.338 -6.271 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -10.739 0.611 -5.342 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -8.885 1.378 -3.836 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -7.740 0.421 -4.755 1.00 0.00 H new ATOM 0 HE ARG A 22 -9.109 2.118 -6.605 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.933 2.232 -3.850 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -6.144 3.724 -4.372 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -8.085 4.038 -7.261 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -6.789 4.736 -6.284 1.00 0.00 H new ATOM 339 N ILE A 23 -13.059 -1.704 -3.585 1.00 0.00 N ATOM 340 CA ILE A 23 -14.434 -1.726 -4.066 1.00 0.00 C ATOM 341 C ILE A 23 -15.370 -2.295 -3.004 1.00 0.00 C ATOM 342 O ILE A 23 -15.941 -3.372 -3.176 1.00 0.00 O ATOM 343 CB ILE A 23 -14.521 -2.581 -5.326 1.00 0.00 C ATOM 344 CG1 ILE A 23 -13.429 -2.151 -6.314 1.00 0.00 C ATOM 345 CG2 ILE A 23 -15.894 -2.385 -5.965 1.00 0.00 C ATOM 346 CD1 ILE A 23 -13.363 -3.149 -7.467 1.00 0.00 C ATOM 0 H ILE A 23 -12.729 -2.586 -3.193 1.00 0.00 H new ATOM 0 HA ILE A 23 -14.738 -0.703 -4.289 1.00 0.00 H new ATOM 0 HB ILE A 23 -14.380 -3.631 -5.070 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -13.642 -1.152 -6.695 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -12.465 -2.100 -5.808 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -15.966 -2.993 -6.867 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -16.669 -2.688 -5.261 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -16.028 -1.335 -6.224 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -12.587 -2.843 -8.169 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -13.130 -4.140 -7.078 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -14.325 -3.177 -7.979 1.00 0.00 H new ATOM 358 N GLU A 24 -15.518 -1.565 -1.908 1.00 0.00 N ATOM 359 CA GLU A 24 -16.388 -1.998 -0.813 1.00 0.00 C ATOM 360 C GLU A 24 -17.004 -0.795 -0.110 1.00 0.00 C ATOM 361 O GLU A 24 -17.049 -0.740 1.119 1.00 0.00 O ATOM 362 CB GLU A 24 -15.596 -2.821 0.201 1.00 0.00 C ATOM 363 CG GLU A 24 -15.179 -4.147 -0.435 1.00 0.00 C ATOM 364 CD GLU A 24 -14.478 -5.028 0.595 1.00 0.00 C ATOM 365 OE1 GLU A 24 -14.192 -4.534 1.673 1.00 0.00 O ATOM 366 OE2 GLU A 24 -14.241 -6.185 0.290 1.00 0.00 O ATOM 0 H GLU A 24 -15.051 -0.672 -1.749 1.00 0.00 H new ATOM 0 HA GLU A 24 -17.183 -2.611 -1.237 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -14.715 -2.268 0.526 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -16.201 -3.005 1.088 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -16.056 -4.662 -0.828 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -14.514 -3.961 -1.278 1.00 0.00 H new ATOM 373 N HIS A 25 -17.470 0.167 -0.893 1.00 0.00 N ATOM 374 CA HIS A 25 -18.075 1.367 -0.334 1.00 0.00 C ATOM 375 C HIS A 25 -18.717 2.208 -1.446 1.00 0.00 C ATOM 376 O HIS A 25 -18.421 3.395 -1.608 1.00 0.00 O ATOM 377 CB HIS A 25 -17.000 2.177 0.408 1.00 0.00 C ATOM 378 CG HIS A 25 -15.644 1.829 -0.144 1.00 0.00 C ATOM 379 ND1 HIS A 25 -15.197 2.315 -1.362 1.00 0.00 N ATOM 380 CD2 HIS A 25 -14.625 1.050 0.345 1.00 0.00 C ATOM 381 CE1 HIS A 25 -13.959 1.828 -1.564 1.00 0.00 C ATOM 382 NE2 HIS A 25 -13.562 1.050 -0.553 1.00 0.00 N ATOM 0 H HIS A 25 -17.441 0.141 -1.912 1.00 0.00 H new ATOM 0 HA HIS A 25 -18.858 1.085 0.370 1.00 0.00 H new ATOM 0 HB2 HIS A 25 -17.189 3.244 0.293 1.00 0.00 H new ATOM 0 HB3 HIS A 25 -17.037 1.960 1.476 1.00 0.00 H new ATOM 0 HD2 HIS A 25 -14.645 0.518 1.284 1.00 0.00 H new ATOM 0 HE1 HIS A 25 -13.359 2.040 -2.437 1.00 0.00 H new ATOM 0 HE2 HIS A 25 -12.672 0.561 -0.460 1.00 0.00 H new ATOM 390 N PRO A 26 -19.588 1.613 -2.216 1.00 0.00 N ATOM 391 CA PRO A 26 -20.282 2.316 -3.333 1.00 0.00 C ATOM 392 C PRO A 26 -21.199 3.422 -2.825 1.00 0.00 C ATOM 393 O PRO A 26 -21.391 4.438 -3.494 1.00 0.00 O ATOM 394 CB PRO A 26 -21.086 1.208 -4.024 1.00 0.00 C ATOM 395 CG PRO A 26 -21.243 0.131 -3.005 1.00 0.00 C ATOM 396 CD PRO A 26 -20.011 0.204 -2.110 1.00 0.00 C ATOM 0 HA PRO A 26 -19.581 2.813 -4.004 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -22.056 1.577 -4.357 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -20.565 0.839 -4.908 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -22.154 0.275 -2.424 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -21.320 -0.846 -3.481 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -20.246 -0.068 -1.081 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -19.229 -0.476 -2.448 1.00 0.00 H new ATOM 404 N GLY A 27 -21.762 3.219 -1.638 1.00 0.00 N ATOM 405 CA GLY A 27 -22.655 4.209 -1.052 1.00 0.00 C ATOM 406 C GLY A 27 -21.920 5.519 -0.791 1.00 0.00 C ATOM 407 O GLY A 27 -22.441 6.599 -1.069 1.00 0.00 O ATOM 0 H GLY A 27 -21.617 2.385 -1.068 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -23.497 4.387 -1.722 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -23.066 3.826 -0.118 1.00 0.00 H new ATOM 411 N ASN A 28 -20.706 5.415 -0.255 1.00 0.00 N ATOM 412 CA ASN A 28 -19.906 6.596 0.036 1.00 0.00 C ATOM 413 C ASN A 28 -19.450 7.271 -1.251 1.00 0.00 C ATOM 414 O ASN A 28 -19.407 8.499 -1.336 1.00 0.00 O ATOM 415 CB ASN A 28 -18.688 6.212 0.877 1.00 0.00 C ATOM 416 CG ASN A 28 -19.125 5.852 2.293 1.00 0.00 C ATOM 417 OD1 ASN A 28 -20.223 6.213 2.715 1.00 0.00 O ATOM 418 ND2 ASN A 28 -18.325 5.158 3.056 1.00 0.00 N ATOM 0 H ASN A 28 -20.259 4.530 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 28 -20.525 7.297 0.596 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -18.172 5.367 0.421 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -17.980 7.040 0.906 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -18.610 4.914 4.005 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -17.415 4.860 2.704 1.00 0.00 H new ATOM 425 N TYR A 29 -19.107 6.457 -2.246 1.00 0.00 N ATOM 426 CA TYR A 29 -18.646 6.981 -3.529 1.00 0.00 C ATOM 427 C TYR A 29 -19.631 6.635 -4.639 1.00 0.00 C ATOM 428 O TYR A 29 -19.296 5.912 -5.577 1.00 0.00 O ATOM 429 CB TYR A 29 -17.274 6.398 -3.866 1.00 0.00 C ATOM 430 CG TYR A 29 -16.296 6.752 -2.772 1.00 0.00 C ATOM 431 CD1 TYR A 29 -15.552 7.935 -2.849 1.00 0.00 C ATOM 432 CD2 TYR A 29 -16.132 5.892 -1.679 1.00 0.00 C ATOM 433 CE1 TYR A 29 -14.646 8.260 -1.833 1.00 0.00 C ATOM 434 CE2 TYR A 29 -15.226 6.218 -0.662 1.00 0.00 C ATOM 435 CZ TYR A 29 -14.483 7.401 -0.739 1.00 0.00 C ATOM 436 OH TYR A 29 -13.589 7.722 0.262 1.00 0.00 O ATOM 0 H TYR A 29 -19.139 5.439 -2.190 1.00 0.00 H new ATOM 0 HA TYR A 29 -18.574 8.066 -3.450 1.00 0.00 H new ATOM 0 HB2 TYR A 29 -17.343 5.315 -3.971 1.00 0.00 H new ATOM 0 HB3 TYR A 29 -16.925 6.790 -4.822 1.00 0.00 H new ATOM 0 HD1 TYR A 29 -15.677 8.597 -3.693 1.00 0.00 H new ATOM 0 HD2 TYR A 29 -16.704 4.978 -1.620 1.00 0.00 H new ATOM 0 HE1 TYR A 29 -14.073 9.173 -1.893 1.00 0.00 H new ATOM 0 HE2 TYR A 29 -15.101 5.556 0.182 1.00 0.00 H new ATOM 0 HH TYR A 29 -13.599 7.021 0.947 1.00 0.00 H new ATOM 446 N ASP A 30 -20.848 7.154 -4.526 1.00 0.00 N ATOM 447 CA ASP A 30 -21.875 6.891 -5.526 1.00 0.00 C ATOM 448 C ASP A 30 -21.439 7.414 -6.890 1.00 0.00 C ATOM 449 O ASP A 30 -21.667 6.770 -7.915 1.00 0.00 O ATOM 450 CB ASP A 30 -23.184 7.566 -5.114 1.00 0.00 C ATOM 451 CG ASP A 30 -23.789 6.843 -3.917 1.00 0.00 C ATOM 452 OD1 ASP A 30 -23.369 5.729 -3.648 1.00 0.00 O ATOM 453 OD2 ASP A 30 -24.663 7.413 -3.285 1.00 0.00 O ATOM 0 H ASP A 30 -21.146 7.755 -3.758 1.00 0.00 H new ATOM 0 HA ASP A 30 -22.025 5.814 -5.594 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -23.001 8.611 -4.864 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -23.886 7.556 -5.948 1.00 0.00 H new ATOM 458 N TYR A 31 -20.810 8.585 -6.897 1.00 0.00 N ATOM 459 CA TYR A 31 -20.345 9.184 -8.142 1.00 0.00 C ATOM 460 C TYR A 31 -21.435 9.120 -9.208 1.00 0.00 C ATOM 461 O TYR A 31 -22.240 10.036 -9.259 1.00 0.00 O ATOM 462 CB TYR A 31 -19.097 8.452 -8.642 1.00 0.00 C ATOM 463 CG TYR A 31 -18.772 8.909 -10.042 1.00 0.00 C ATOM 464 CD1 TYR A 31 -18.146 10.145 -10.248 1.00 0.00 C ATOM 465 CD2 TYR A 31 -19.095 8.098 -11.138 1.00 0.00 C ATOM 466 CE1 TYR A 31 -17.844 10.569 -11.548 1.00 0.00 C ATOM 467 CE2 TYR A 31 -18.792 8.522 -12.437 1.00 0.00 C ATOM 468 CZ TYR A 31 -18.167 9.758 -12.642 1.00 0.00 C ATOM 469 OH TYR A 31 -17.869 10.175 -13.923 1.00 0.00 O ATOM 470 OXT TYR A 31 -21.450 8.156 -9.955 1.00 0.00 O ATOM 0 H TYR A 31 -20.612 9.134 -6.061 1.00 0.00 H new ATOM 0 HA TYR A 31 -20.100 10.229 -7.950 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -18.255 8.651 -7.979 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -19.265 7.375 -8.629 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -17.896 10.771 -9.404 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -19.578 7.145 -10.980 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -17.362 11.522 -11.706 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -19.040 7.896 -13.281 1.00 0.00 H new ATOM 0 HH TYR A 31 -18.159 9.493 -14.565 1.00 0.00 H new TER 480 TYR A 31