USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 300 hydrogens (4 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 SIN HO2 : A 1 SIN O2 : A 1 SIN C1 :(short bond) USER MOD Set 1.1: A 27 GLN : amide:sc= -0.268 K(o=-1,f=0.65) USER MOD Set 1.2: A 31 ASN : amide:sc= -0.73 K(o=-1,f=0.65) USER MOD Set 2.1: A 7 HIS : no HD1:sc= -0.911 X(o=0.12,f=0.52) USER MOD Set 2.2: A 11 LYS NZ :NH3+ 163:sc= 1.03 (180deg=0.828) USER MOD Single : A 4 GLN : amide:sc= 0.0845 X(o=0.085,f=-0.16) USER MOD Single : A 6 MET CE :methyl -154:sc= -0.367 (180deg=-0.626) USER MOD Single : A 8 ASN : amide:sc= -0.214 X(o=-0.21,f=-0.33) USER MOD Single : A 12 HIS : no HD1:sc= -1.2 X(o=-1.2,f=-0.82) USER MOD Single : A 14 ASN : amide:sc= 0.0634 X(o=0.063,f=-0.42) USER MOD Single : A 15 SER OG : rot 39:sc= 0.355 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -164:sc= 0.02 (180deg=-0.17) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 HIS : no HD1:sc= -0.169 K(o=-0.17,f=-0.99) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 -18.174 13.990 0.188 1.00 0.00 C HETATM 2 O1 SIN A 1 -19.001 14.207 -0.683 1.00 0.00 O HETATM 3 O2 SIN A 1 -16.980 13.850 -0.026 1.00 0.00 O HETATM 4 C2 SIN A 1 -18.666 13.880 1.639 1.00 0.00 C HETATM 5 C3 SIN A 1 -19.193 12.460 1.920 1.00 0.00 C HETATM 6 C4 SIN A 1 -18.038 11.449 1.844 1.00 0.00 C HETATM 7 O3 SIN A 1 -17.292 11.291 2.794 1.00 0.00 O HETATM 0 H32 SIN A 1 -19.656 12.423 2.906 1.00 0.00 H new HETATM 0 H31 SIN A 1 -19.965 12.199 1.196 1.00 0.00 H new HETATM 0 H22 SIN A 1 -17.852 14.115 2.325 1.00 0.00 H new HETATM 0 H21 SIN A 1 -19.455 14.610 1.819 1.00 0.00 H new ATOM 12 N GLU A 2 -17.894 10.777 0.705 1.00 0.00 N ATOM 13 CA GLU A 2 -16.791 9.762 0.496 1.00 0.00 C ATOM 14 C GLU A 2 -16.785 8.693 1.623 1.00 0.00 C ATOM 15 O GLU A 2 -15.739 8.292 2.111 1.00 0.00 O ATOM 16 CB GLU A 2 -15.436 10.499 0.422 1.00 0.00 C ATOM 17 CG GLU A 2 -15.080 10.775 -1.046 1.00 0.00 C ATOM 18 CD GLU A 2 -14.465 9.519 -1.677 1.00 0.00 C ATOM 19 OE1 GLU A 2 -15.219 8.693 -2.172 1.00 0.00 O ATOM 20 OE2 GLU A 2 -13.253 9.403 -1.651 1.00 0.00 O ATOM 0 HA GLU A 2 -16.966 9.234 -0.441 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -15.489 11.436 0.976 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.657 9.897 0.889 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -15.973 11.070 -1.597 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -14.378 11.606 -1.109 1.00 0.00 H new ATOM 27 N ILE A 3 -17.958 8.225 2.022 1.00 0.00 N ATOM 28 CA ILE A 3 -18.064 7.183 3.109 1.00 0.00 C ATOM 29 C ILE A 3 -17.494 5.834 2.611 1.00 0.00 C ATOM 30 O ILE A 3 -16.795 5.155 3.344 1.00 0.00 O ATOM 31 CB ILE A 3 -19.546 7.013 3.529 1.00 0.00 C ATOM 32 CG1 ILE A 3 -20.089 8.347 4.084 1.00 0.00 C ATOM 33 CG2 ILE A 3 -19.672 5.934 4.617 1.00 0.00 C ATOM 34 CD1 ILE A 3 -21.154 8.913 3.139 1.00 0.00 C ATOM 0 H ILE A 3 -18.853 8.525 1.636 1.00 0.00 H new ATOM 0 HA ILE A 3 -17.484 7.509 3.972 1.00 0.00 H new ATOM 0 HB ILE A 3 -20.121 6.713 2.653 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -20.516 8.191 5.075 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -19.274 9.062 4.197 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -20.718 5.825 4.902 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -19.300 4.984 4.232 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -19.087 6.226 5.489 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -21.532 9.854 3.538 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -20.714 9.086 2.157 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -21.975 8.202 3.048 1.00 0.00 H new ATOM 46 N GLN A 4 -17.796 5.446 1.380 1.00 0.00 N ATOM 47 CA GLN A 4 -17.287 4.136 0.824 1.00 0.00 C ATOM 48 C GLN A 4 -15.746 4.101 0.766 1.00 0.00 C ATOM 49 O GLN A 4 -15.145 3.149 1.230 1.00 0.00 O ATOM 50 CB GLN A 4 -17.854 3.856 -0.592 1.00 0.00 C ATOM 51 CG GLN A 4 -17.770 5.093 -1.517 1.00 0.00 C ATOM 52 CD GLN A 4 -16.788 4.831 -2.671 1.00 0.00 C ATOM 53 OE1 GLN A 4 -16.903 3.847 -3.374 1.00 0.00 O ATOM 54 NE2 GLN A 4 -15.823 5.680 -2.906 1.00 0.00 N ATOM 0 H GLN A 4 -18.376 5.984 0.736 1.00 0.00 H new ATOM 0 HA GLN A 4 -17.634 3.360 1.506 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -17.304 3.030 -1.044 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -18.893 3.539 -0.508 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -18.757 5.325 -1.916 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -17.446 5.962 -0.945 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -15.719 6.509 -2.321 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -15.174 5.514 -3.675 1.00 0.00 H new ATOM 63 N LEU A 5 -15.107 5.116 0.199 1.00 0.00 N ATOM 64 CA LEU A 5 -13.607 5.122 0.093 1.00 0.00 C ATOM 65 C LEU A 5 -12.957 5.243 1.480 1.00 0.00 C ATOM 66 O LEU A 5 -12.010 4.530 1.762 1.00 0.00 O ATOM 67 CB LEU A 5 -13.147 6.268 -0.817 1.00 0.00 C ATOM 68 CG LEU A 5 -12.522 5.687 -2.096 1.00 0.00 C ATOM 69 CD1 LEU A 5 -12.500 6.752 -3.195 1.00 0.00 C ATOM 70 CD2 LEU A 5 -11.089 5.225 -1.809 1.00 0.00 C ATOM 0 H LEU A 5 -15.566 5.938 -0.193 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.291 4.175 -0.345 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -13.993 6.907 -1.071 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -12.421 6.892 -0.296 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.119 4.837 -2.427 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -12.056 6.334 -4.098 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.519 7.076 -3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -11.910 7.606 -2.862 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -10.650 4.814 -2.718 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.494 6.073 -1.470 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -11.102 4.459 -1.034 1.00 0.00 H new ATOM 82 N MET A 6 -13.463 6.105 2.357 1.00 0.00 N ATOM 83 CA MET A 6 -12.865 6.218 3.741 1.00 0.00 C ATOM 84 C MET A 6 -13.080 4.894 4.522 1.00 0.00 C ATOM 85 O MET A 6 -12.306 4.568 5.399 1.00 0.00 O ATOM 86 CB MET A 6 -13.468 7.419 4.509 1.00 0.00 C ATOM 87 CG MET A 6 -14.911 7.134 4.963 1.00 0.00 C ATOM 88 SD MET A 6 -15.429 8.392 6.160 1.00 0.00 S ATOM 89 CE MET A 6 -15.800 9.713 4.980 1.00 0.00 C ATOM 0 H MET A 6 -14.252 6.725 2.174 1.00 0.00 H new ATOM 0 HA MET A 6 -11.794 6.394 3.644 1.00 0.00 H new ATOM 0 HB2 MET A 6 -12.850 7.643 5.378 1.00 0.00 H new ATOM 0 HB3 MET A 6 -13.454 8.303 3.872 1.00 0.00 H new ATOM 0 HG2 MET A 6 -15.581 7.137 4.103 1.00 0.00 H new ATOM 0 HG3 MET A 6 -14.973 6.143 5.412 1.00 0.00 H new ATOM 0 HE1 MET A 6 -15.690 10.680 5.470 1.00 0.00 H new ATOM 0 HE2 MET A 6 -15.111 9.653 4.138 1.00 0.00 H new ATOM 0 HE3 MET A 6 -16.823 9.603 4.620 1.00 0.00 H new ATOM 99 N HIS A 7 -14.109 4.124 4.181 1.00 0.00 N ATOM 100 CA HIS A 7 -14.356 2.807 4.855 1.00 0.00 C ATOM 101 C HIS A 7 -13.357 1.775 4.280 1.00 0.00 C ATOM 102 O HIS A 7 -12.788 0.989 5.016 1.00 0.00 O ATOM 103 CB HIS A 7 -15.807 2.360 4.586 1.00 0.00 C ATOM 104 CG HIS A 7 -16.107 1.051 5.278 1.00 0.00 C ATOM 105 ND1 HIS A 7 -15.840 0.836 6.624 1.00 0.00 N ATOM 106 CD2 HIS A 7 -16.659 -0.116 4.817 1.00 0.00 C ATOM 107 CE1 HIS A 7 -16.229 -0.417 6.919 1.00 0.00 C ATOM 108 NE2 HIS A 7 -16.735 -1.042 5.853 1.00 0.00 N ATOM 0 H HIS A 7 -14.787 4.363 3.458 1.00 0.00 H new ATOM 0 HA HIS A 7 -14.215 2.892 5.932 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -16.498 3.127 4.935 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -15.965 2.253 3.513 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -16.986 -0.291 3.803 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -16.143 -0.863 7.899 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -17.099 -1.994 5.808 1.00 0.00 H new ATOM 116 N ASN A 8 -13.138 1.797 2.969 1.00 0.00 N ATOM 117 CA ASN A 8 -12.170 0.848 2.308 1.00 0.00 C ATOM 118 C ASN A 8 -10.730 1.143 2.776 1.00 0.00 C ATOM 119 O ASN A 8 -9.990 0.236 3.121 1.00 0.00 O ATOM 120 CB ASN A 8 -12.231 1.026 0.776 1.00 0.00 C ATOM 121 CG ASN A 8 -13.588 0.550 0.224 1.00 0.00 C ATOM 122 OD1 ASN A 8 -14.076 -0.502 0.589 1.00 0.00 O ATOM 123 ND2 ASN A 8 -14.221 1.285 -0.655 1.00 0.00 N ATOM 0 H ASN A 8 -13.598 2.443 2.327 1.00 0.00 H new ATOM 0 HA ASN A 8 -12.445 -0.171 2.581 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -12.077 2.074 0.521 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -11.425 0.462 0.307 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.118 0.974 -1.029 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -13.818 2.169 -0.966 1.00 0.00 H new ATOM 130 N LEU A 9 -10.337 2.406 2.776 1.00 0.00 N ATOM 131 CA LEU A 9 -8.946 2.796 3.198 1.00 0.00 C ATOM 132 C LEU A 9 -8.907 3.070 4.706 1.00 0.00 C ATOM 133 O LEU A 9 -9.913 3.383 5.311 1.00 0.00 O ATOM 134 CB LEU A 9 -8.503 4.070 2.459 1.00 0.00 C ATOM 135 CG LEU A 9 -8.842 3.997 0.962 1.00 0.00 C ATOM 136 CD1 LEU A 9 -8.282 5.230 0.265 1.00 0.00 C ATOM 137 CD2 LEU A 9 -8.236 2.736 0.323 1.00 0.00 C ATOM 0 H LEU A 9 -10.930 3.188 2.498 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.274 1.973 2.953 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -8.991 4.938 2.902 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.429 4.210 2.584 1.00 0.00 H new ATOM 0 HG LEU A 9 -9.926 3.956 0.850 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.518 5.186 -0.798 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.726 6.126 0.699 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.200 5.262 0.395 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.490 2.707 -0.737 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.152 2.756 0.436 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.636 1.850 0.816 1.00 0.00 H new ATOM 149 N GLY A 10 -7.743 2.945 5.313 1.00 0.00 N ATOM 150 CA GLY A 10 -7.600 3.183 6.800 1.00 0.00 C ATOM 151 C GLY A 10 -8.128 1.968 7.589 1.00 0.00 C ATOM 152 O GLY A 10 -7.428 1.447 8.427 1.00 0.00 O ATOM 0 H GLY A 10 -6.877 2.686 4.840 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -6.553 3.359 7.048 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -8.151 4.079 7.087 1.00 0.00 H new ATOM 156 N LYS A 11 -9.339 1.482 7.303 1.00 0.00 N ATOM 157 CA LYS A 11 -9.868 0.250 8.000 1.00 0.00 C ATOM 158 C LYS A 11 -8.860 -0.901 7.750 1.00 0.00 C ATOM 159 O LYS A 11 -8.570 -1.687 8.636 1.00 0.00 O ATOM 160 CB LYS A 11 -11.248 -0.115 7.422 1.00 0.00 C ATOM 161 CG LYS A 11 -11.818 -1.358 8.124 1.00 0.00 C ATOM 162 CD LYS A 11 -13.155 -1.747 7.480 1.00 0.00 C ATOM 163 CE LYS A 11 -12.913 -2.564 6.199 1.00 0.00 C ATOM 164 NZ LYS A 11 -13.423 -1.813 5.011 1.00 0.00 N ATOM 0 H LYS A 11 -9.975 1.890 6.618 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.980 0.426 9.070 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -11.933 0.724 7.544 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -11.162 -0.303 6.352 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -11.113 -2.186 8.049 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -11.960 -1.155 9.186 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -13.750 -2.329 8.184 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -13.728 -0.850 7.245 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.848 -2.766 6.082 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -13.415 -3.529 6.273 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -13.012 -2.214 4.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -14.459 -1.889 4.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -13.153 -0.812 5.091 1.00 0.00 H new ATOM 178 N HIS A 12 -8.290 -0.947 6.547 1.00 0.00 N ATOM 179 CA HIS A 12 -7.251 -1.966 6.194 1.00 0.00 C ATOM 180 C HIS A 12 -5.939 -1.622 6.958 1.00 0.00 C ATOM 181 O HIS A 12 -5.298 -2.504 7.502 1.00 0.00 O ATOM 182 CB HIS A 12 -7.044 -1.921 4.663 1.00 0.00 C ATOM 183 CG HIS A 12 -5.933 -2.837 4.204 1.00 0.00 C ATOM 184 ND1 HIS A 12 -5.643 -4.050 4.815 1.00 0.00 N ATOM 185 CD2 HIS A 12 -5.041 -2.716 3.173 1.00 0.00 C ATOM 186 CE1 HIS A 12 -4.614 -4.602 4.147 1.00 0.00 C ATOM 187 NE2 HIS A 12 -4.208 -3.830 3.136 1.00 0.00 N ATOM 0 H HIS A 12 -8.516 -0.302 5.790 1.00 0.00 H new ATOM 0 HA HIS A 12 -7.557 -2.972 6.480 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -7.972 -2.202 4.165 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -6.817 -0.899 4.360 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -4.991 -1.881 2.490 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -4.170 -5.554 4.398 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -3.451 -4.017 2.479 1.00 0.00 H new ATOM 195 N LEU A 13 -5.565 -0.341 7.019 1.00 0.00 N ATOM 196 CA LEU A 13 -4.323 0.078 7.772 1.00 0.00 C ATOM 197 C LEU A 13 -4.657 1.243 8.731 1.00 0.00 C ATOM 198 O LEU A 13 -5.033 0.978 9.859 1.00 0.00 O ATOM 199 CB LEU A 13 -3.166 0.470 6.827 1.00 0.00 C ATOM 200 CG LEU A 13 -3.671 1.088 5.529 1.00 0.00 C ATOM 201 CD1 LEU A 13 -2.720 2.193 5.126 1.00 0.00 C ATOM 202 CD2 LEU A 13 -3.712 0.021 4.439 1.00 0.00 C ATOM 0 H LEU A 13 -6.072 0.425 6.577 1.00 0.00 H new ATOM 0 HA LEU A 13 -3.983 -0.782 8.349 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.509 1.177 7.333 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.569 -0.413 6.599 1.00 0.00 H new ATOM 0 HG LEU A 13 -4.674 1.490 5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.064 2.649 4.198 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.687 2.949 5.911 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.723 1.779 4.979 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.073 0.463 3.510 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -2.710 -0.380 4.284 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.382 -0.784 4.742 1.00 0.00 H new ATOM 214 N ASN A 14 -4.534 2.525 8.309 1.00 0.00 N ATOM 215 CA ASN A 14 -4.852 3.686 9.229 1.00 0.00 C ATOM 216 C ASN A 14 -4.530 5.062 8.545 1.00 0.00 C ATOM 217 O ASN A 14 -5.414 5.672 7.971 1.00 0.00 O ATOM 218 CB ASN A 14 -4.036 3.495 10.524 1.00 0.00 C ATOM 219 CG ASN A 14 -3.962 4.773 11.374 1.00 0.00 C ATOM 220 OD1 ASN A 14 -4.972 5.310 11.780 1.00 0.00 O ATOM 221 ND2 ASN A 14 -2.797 5.284 11.659 1.00 0.00 N ATOM 0 H ASN A 14 -4.229 2.794 7.374 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.917 3.701 9.459 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -4.483 2.696 11.115 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.026 3.175 10.268 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -2.736 6.133 12.222 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -1.946 4.835 11.319 1.00 0.00 H new ATOM 228 N SER A 15 -3.285 5.561 8.632 1.00 0.00 N ATOM 229 CA SER A 15 -2.918 6.905 8.030 1.00 0.00 C ATOM 230 C SER A 15 -1.384 7.006 7.860 1.00 0.00 C ATOM 231 O SER A 15 -0.902 7.108 6.749 1.00 0.00 O ATOM 232 CB SER A 15 -3.411 8.035 8.949 1.00 0.00 C ATOM 233 OG SER A 15 -4.682 8.490 8.498 1.00 0.00 O ATOM 0 H SER A 15 -2.513 5.084 9.098 1.00 0.00 H new ATOM 0 HA SER A 15 -3.392 6.999 7.053 1.00 0.00 H new ATOM 0 HB2 SER A 15 -3.484 7.678 9.976 1.00 0.00 H new ATOM 0 HB3 SER A 15 -2.696 8.858 8.948 1.00 0.00 H new ATOM 0 HG SER A 15 -5.219 7.724 8.205 1.00 0.00 H new ATOM 239 N MET A 16 -0.615 6.917 8.948 1.00 0.00 N ATOM 240 CA MET A 16 0.904 6.932 8.840 1.00 0.00 C ATOM 241 C MET A 16 1.308 5.591 8.208 1.00 0.00 C ATOM 242 O MET A 16 2.141 5.536 7.330 1.00 0.00 O ATOM 243 CB MET A 16 1.542 7.076 10.231 1.00 0.00 C ATOM 244 CG MET A 16 2.949 7.675 10.097 1.00 0.00 C ATOM 245 SD MET A 16 2.833 9.479 9.965 1.00 0.00 S ATOM 246 CE MET A 16 2.890 9.850 11.736 1.00 0.00 C ATOM 0 H MET A 16 -0.974 6.835 9.899 1.00 0.00 H new ATOM 0 HA MET A 16 1.245 7.774 8.237 1.00 0.00 H new ATOM 0 HB2 MET A 16 0.923 7.715 10.861 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.596 6.103 10.719 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.555 7.402 10.961 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.446 7.267 9.217 1.00 0.00 H new ATOM 0 HE1 MET A 16 2.831 10.928 11.884 1.00 0.00 H new ATOM 0 HE2 MET A 16 2.050 9.369 12.236 1.00 0.00 H new ATOM 0 HE3 MET A 16 3.824 9.477 12.156 1.00 0.00 H new ATOM 256 N GLU A 17 0.643 4.519 8.600 1.00 0.00 N ATOM 257 CA GLU A 17 0.892 3.180 7.956 1.00 0.00 C ATOM 258 C GLU A 17 0.519 3.298 6.459 1.00 0.00 C ATOM 259 O GLU A 17 1.077 2.605 5.661 1.00 0.00 O ATOM 260 CB GLU A 17 0.070 2.007 8.584 1.00 0.00 C ATOM 261 CG GLU A 17 -1.097 2.491 9.462 1.00 0.00 C ATOM 262 CD GLU A 17 -0.631 2.660 10.916 1.00 0.00 C ATOM 263 OE1 GLU A 17 -0.679 1.688 11.648 1.00 0.00 O ATOM 264 OE2 GLU A 17 -0.249 3.763 11.272 1.00 0.00 O ATOM 0 H GLU A 17 -0.061 4.515 9.338 1.00 0.00 H new ATOM 0 HA GLU A 17 1.943 2.937 8.112 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.321 1.377 7.785 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.735 1.386 9.184 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.479 3.439 9.082 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.918 1.775 9.416 1.00 0.00 H new ATOM 271 N ARG A 18 -0.401 4.209 6.094 1.00 0.00 N ATOM 272 CA ARG A 18 -0.810 4.432 4.657 1.00 0.00 C ATOM 273 C ARG A 18 0.304 5.143 3.906 1.00 0.00 C ATOM 274 O ARG A 18 0.681 4.752 2.845 1.00 0.00 O ATOM 275 CB ARG A 18 -2.053 5.331 4.614 1.00 0.00 C ATOM 276 CG ARG A 18 -2.907 4.986 3.391 1.00 0.00 C ATOM 277 CD ARG A 18 -4.375 4.858 3.802 1.00 0.00 C ATOM 278 NE ARG A 18 -5.224 4.716 2.579 1.00 0.00 N ATOM 279 CZ ARG A 18 -5.131 3.653 1.804 1.00 0.00 C ATOM 280 NH1 ARG A 18 -5.192 2.444 2.318 1.00 0.00 N ATOM 281 NH2 ARG A 18 -4.991 3.808 0.511 1.00 0.00 N ATOM 0 H ARG A 18 -0.886 4.812 6.758 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.017 3.465 4.199 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.638 5.201 5.525 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.753 6.378 4.575 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.799 5.760 2.631 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.562 4.052 2.947 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.508 3.993 4.452 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.682 5.735 4.371 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.886 5.454 2.340 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -5.312 2.323 3.324 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.119 1.628 1.711 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -4.955 4.745 0.111 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.918 2.991 -0.096 1.00 0.00 H new ATOM 295 N VAL A 19 0.824 6.188 4.463 1.00 0.00 N ATOM 296 CA VAL A 19 1.938 6.955 3.802 1.00 0.00 C ATOM 297 C VAL A 19 3.183 6.085 3.702 1.00 0.00 C ATOM 298 O VAL A 19 3.813 6.011 2.658 1.00 0.00 O ATOM 299 CB VAL A 19 2.167 8.248 4.580 1.00 0.00 C ATOM 300 CG1 VAL A 19 2.290 8.002 6.071 1.00 0.00 C ATOM 301 CG2 VAL A 19 3.424 8.950 4.127 1.00 0.00 C ATOM 0 H VAL A 19 0.529 6.562 5.365 1.00 0.00 H new ATOM 0 HA VAL A 19 1.674 7.226 2.780 1.00 0.00 H new ATOM 0 HB VAL A 19 1.294 8.870 4.382 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.452 8.950 6.584 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.374 7.541 6.441 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.133 7.337 6.262 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.556 9.867 4.702 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.282 8.297 4.284 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.343 9.195 3.068 1.00 0.00 H new ATOM 311 N GLU A 20 3.465 5.365 4.741 1.00 0.00 N ATOM 312 CA GLU A 20 4.586 4.391 4.729 1.00 0.00 C ATOM 313 C GLU A 20 4.191 3.228 3.805 1.00 0.00 C ATOM 314 O GLU A 20 5.030 2.613 3.184 1.00 0.00 O ATOM 315 CB GLU A 20 4.744 3.891 6.135 1.00 0.00 C ATOM 316 CG GLU A 20 5.197 5.064 6.993 1.00 0.00 C ATOM 317 CD GLU A 20 5.367 4.625 8.451 1.00 0.00 C ATOM 318 OE1 GLU A 20 6.454 4.189 8.795 1.00 0.00 O ATOM 319 OE2 GLU A 20 4.406 4.734 9.197 1.00 0.00 O ATOM 0 H GLU A 20 2.954 5.410 5.622 1.00 0.00 H new ATOM 0 HA GLU A 20 5.516 4.836 4.376 1.00 0.00 H new ATOM 0 HB2 GLU A 20 3.802 3.487 6.506 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.475 3.083 6.174 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.140 5.458 6.613 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.467 5.871 6.932 1.00 0.00 H new ATOM 326 N TRP A 21 2.893 2.990 3.678 1.00 0.00 N ATOM 327 CA TRP A 21 2.356 1.937 2.754 1.00 0.00 C ATOM 328 C TRP A 21 2.556 2.415 1.336 1.00 0.00 C ATOM 329 O TRP A 21 2.832 1.631 0.449 1.00 0.00 O ATOM 330 CB TRP A 21 0.836 1.800 2.955 1.00 0.00 C ATOM 331 CG TRP A 21 0.249 0.735 2.106 1.00 0.00 C ATOM 332 CD1 TRP A 21 0.608 -0.549 2.143 1.00 0.00 C ATOM 333 CD2 TRP A 21 -0.793 0.853 1.108 1.00 0.00 C ATOM 334 NE1 TRP A 21 -0.171 -1.254 1.244 1.00 0.00 N ATOM 335 CE2 TRP A 21 -1.046 -0.426 0.572 1.00 0.00 C ATOM 336 CE3 TRP A 21 -1.539 1.935 0.627 1.00 0.00 C ATOM 337 CZ2 TRP A 21 -2.011 -0.625 -0.413 1.00 0.00 C ATOM 338 CZ3 TRP A 21 -2.503 1.747 -0.364 1.00 0.00 C ATOM 339 CH2 TRP A 21 -2.743 0.469 -0.887 1.00 0.00 C ATOM 0 H TRP A 21 2.173 3.498 4.192 1.00 0.00 H new ATOM 0 HA TRP A 21 2.862 0.991 2.950 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.629 1.582 4.003 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.354 2.751 2.726 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.380 -0.969 2.771 1.00 0.00 H new ATOM 0 HE1 TRP A 21 -0.107 -2.261 1.096 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.367 2.924 1.026 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -2.192 -1.614 -0.807 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.068 2.592 -0.730 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.491 0.329 -1.654 1.00 0.00 H new ATOM 350 N LEU A 22 2.379 3.704 1.127 1.00 0.00 N ATOM 351 CA LEU A 22 2.508 4.252 -0.245 1.00 0.00 C ATOM 352 C LEU A 22 3.989 4.244 -0.657 1.00 0.00 C ATOM 353 O LEU A 22 4.327 3.833 -1.753 1.00 0.00 O ATOM 354 CB LEU A 22 1.926 5.680 -0.314 1.00 0.00 C ATOM 355 CG LEU A 22 0.439 5.669 -0.756 1.00 0.00 C ATOM 356 CD1 LEU A 22 0.242 4.798 -2.005 1.00 0.00 C ATOM 357 CD2 LEU A 22 -0.451 5.126 0.365 1.00 0.00 C ATOM 0 H LEU A 22 2.153 4.387 1.850 1.00 0.00 H new ATOM 0 HA LEU A 22 1.943 3.629 -0.938 1.00 0.00 H new ATOM 0 HB2 LEU A 22 2.013 6.157 0.662 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.510 6.278 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 22 0.159 6.697 -0.985 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.809 4.808 -2.293 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.846 5.192 -2.822 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.549 3.775 -1.787 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.490 5.126 0.037 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.148 4.108 0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.350 5.757 1.248 1.00 0.00 H new ATOM 369 N ARG A 23 4.867 4.656 0.244 1.00 0.00 N ATOM 370 CA ARG A 23 6.341 4.645 -0.032 1.00 0.00 C ATOM 371 C ARG A 23 6.830 3.177 -0.128 1.00 0.00 C ATOM 372 O ARG A 23 7.658 2.854 -0.960 1.00 0.00 O ATOM 373 CB ARG A 23 7.057 5.372 1.126 1.00 0.00 C ATOM 374 CG ARG A 23 8.581 5.386 0.912 1.00 0.00 C ATOM 375 CD ARG A 23 9.284 4.743 2.119 1.00 0.00 C ATOM 376 NE ARG A 23 9.047 3.263 2.118 1.00 0.00 N ATOM 377 CZ ARG A 23 8.981 2.601 3.242 1.00 0.00 C ATOM 378 NH1 ARG A 23 7.886 2.644 3.962 1.00 0.00 N ATOM 379 NH2 ARG A 23 10.005 1.883 3.632 1.00 0.00 N ATOM 0 H ARG A 23 4.614 5.003 1.169 1.00 0.00 H new ATOM 0 HA ARG A 23 6.560 5.150 -0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.688 6.395 1.201 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.823 4.878 2.069 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.834 4.844 0.001 1.00 0.00 H new ATOM 0 HG3 ARG A 23 8.929 6.410 0.780 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.354 4.949 2.080 1.00 0.00 H new ATOM 0 HD3 ARG A 23 8.909 5.180 3.045 1.00 0.00 H new ATOM 0 HE ARG A 23 8.936 2.769 1.233 1.00 0.00 H new ATOM 0 HH11 ARG A 23 7.088 3.194 3.644 1.00 0.00 H new ATOM 0 HH12 ARG A 23 7.832 2.128 4.840 1.00 0.00 H new ATOM 0 HH21 ARG A 23 10.848 1.843 3.059 1.00 0.00 H new ATOM 0 HH22 ARG A 23 9.959 1.364 4.509 1.00 0.00 H new ATOM 393 N LYS A 24 6.304 2.295 0.715 1.00 0.00 N ATOM 394 CA LYS A 24 6.711 0.846 0.695 1.00 0.00 C ATOM 395 C LYS A 24 6.102 0.125 -0.526 1.00 0.00 C ATOM 396 O LYS A 24 6.624 -0.878 -0.956 1.00 0.00 O ATOM 397 CB LYS A 24 6.235 0.172 1.991 1.00 0.00 C ATOM 398 CG LYS A 24 6.922 -1.189 2.177 1.00 0.00 C ATOM 399 CD LYS A 24 5.887 -2.242 2.600 1.00 0.00 C ATOM 400 CE LYS A 24 5.205 -2.846 1.361 1.00 0.00 C ATOM 401 NZ LYS A 24 3.874 -2.199 1.132 1.00 0.00 N ATOM 0 H LYS A 24 5.604 2.527 1.420 1.00 0.00 H new ATOM 0 HA LYS A 24 7.797 0.783 0.622 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.454 0.815 2.843 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.154 0.039 1.962 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.404 -1.493 1.248 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.704 -1.111 2.932 1.00 0.00 H new ATOM 0 HD2 LYS A 24 6.373 -3.029 3.176 1.00 0.00 H new ATOM 0 HD3 LYS A 24 5.139 -1.787 3.250 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.839 -2.708 0.485 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.076 -3.920 1.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 3.313 -2.782 0.479 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.370 -2.111 2.038 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.014 -1.254 0.721 1.00 0.00 H new ATOM 415 N LYS A 25 5.012 0.634 -1.085 1.00 0.00 N ATOM 416 CA LYS A 25 4.369 -0.006 -2.287 1.00 0.00 C ATOM 417 C LYS A 25 5.358 -0.067 -3.466 1.00 0.00 C ATOM 418 O LYS A 25 5.405 -1.050 -4.186 1.00 0.00 O ATOM 419 CB LYS A 25 3.152 0.819 -2.701 1.00 0.00 C ATOM 420 CG LYS A 25 1.916 0.298 -1.972 1.00 0.00 C ATOM 421 CD LYS A 25 0.898 -0.187 -3.000 1.00 0.00 C ATOM 422 CE LYS A 25 -0.327 0.733 -2.995 1.00 0.00 C ATOM 423 NZ LYS A 25 -0.151 1.822 -4.006 1.00 0.00 N ATOM 0 H LYS A 25 4.540 1.475 -0.752 1.00 0.00 H new ATOM 0 HA LYS A 25 4.070 -1.021 -2.026 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.313 1.870 -2.462 1.00 0.00 H new ATOM 0 HB3 LYS A 25 3.006 0.756 -3.779 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.190 -0.516 -1.301 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.482 1.086 -1.356 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.349 -0.201 -3.992 1.00 0.00 H new ATOM 0 HD3 LYS A 25 0.597 -1.209 -2.772 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.225 0.158 -3.220 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.465 1.164 -2.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -0.986 2.442 -3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.696 2.378 -3.773 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.041 1.403 -4.952 1.00 0.00 H new ATOM 437 N LEU A 26 6.162 0.969 -3.637 1.00 0.00 N ATOM 438 CA LEU A 26 7.185 0.995 -4.741 1.00 0.00 C ATOM 439 C LEU A 26 8.292 -0.020 -4.408 1.00 0.00 C ATOM 440 O LEU A 26 8.740 -0.764 -5.264 1.00 0.00 O ATOM 441 CB LEU A 26 7.797 2.402 -4.856 1.00 0.00 C ATOM 442 CG LEU A 26 6.798 3.362 -5.523 1.00 0.00 C ATOM 443 CD1 LEU A 26 6.027 4.143 -4.452 1.00 0.00 C ATOM 444 CD2 LEU A 26 7.556 4.346 -6.420 1.00 0.00 C ATOM 0 H LEU A 26 6.150 1.804 -3.051 1.00 0.00 H new ATOM 0 HA LEU A 26 6.711 0.738 -5.688 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.064 2.773 -3.866 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.717 2.360 -5.439 1.00 0.00 H new ATOM 0 HG LEU A 26 6.095 2.784 -6.122 1.00 0.00 H new ATOM 0 HD11 LEU A 26 5.322 4.821 -4.933 1.00 0.00 H new ATOM 0 HD12 LEU A 26 5.483 3.446 -3.814 1.00 0.00 H new ATOM 0 HD13 LEU A 26 6.727 4.718 -3.846 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.848 5.027 -6.893 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.262 4.918 -5.818 1.00 0.00 H new ATOM 0 HD23 LEU A 26 8.098 3.795 -7.188 1.00 0.00 H new ATOM 456 N GLN A 27 8.704 -0.062 -3.152 1.00 0.00 N ATOM 457 CA GLN A 27 9.756 -1.028 -2.699 1.00 0.00 C ATOM 458 C GLN A 27 9.091 -2.209 -1.942 1.00 0.00 C ATOM 459 O GLN A 27 9.563 -2.640 -0.898 1.00 0.00 O ATOM 460 CB GLN A 27 10.773 -0.274 -1.811 1.00 0.00 C ATOM 461 CG GLN A 27 10.104 0.322 -0.555 1.00 0.00 C ATOM 462 CD GLN A 27 10.729 1.686 -0.237 1.00 0.00 C ATOM 463 OE1 GLN A 27 11.400 1.841 0.763 1.00 0.00 O ATOM 464 NE2 GLN A 27 10.529 2.697 -1.040 1.00 0.00 N ATOM 0 H GLN A 27 8.345 0.545 -2.415 1.00 0.00 H new ATOM 0 HA GLN A 27 10.288 -1.446 -3.554 1.00 0.00 H new ATOM 0 HB2 GLN A 27 11.569 -0.956 -1.510 1.00 0.00 H new ATOM 0 HB3 GLN A 27 11.238 0.525 -2.389 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.032 0.431 -0.719 1.00 0.00 H new ATOM 0 HG3 GLN A 27 10.230 -0.353 0.291 1.00 0.00 H new ATOM 0 HE21 GLN A 27 9.967 2.576 -1.882 1.00 0.00 H new ATOM 0 HE22 GLN A 27 10.935 3.607 -0.825 1.00 0.00 H new ATOM 473 N ASP A 28 7.992 -2.739 -2.483 1.00 0.00 N ATOM 474 CA ASP A 28 7.271 -3.891 -1.833 1.00 0.00 C ATOM 475 C ASP A 28 8.188 -5.123 -1.844 1.00 0.00 C ATOM 476 O ASP A 28 8.447 -5.714 -0.806 1.00 0.00 O ATOM 477 CB ASP A 28 5.964 -4.194 -2.597 1.00 0.00 C ATOM 478 CG ASP A 28 4.782 -4.231 -1.624 1.00 0.00 C ATOM 479 OD1 ASP A 28 4.684 -5.187 -0.870 1.00 0.00 O ATOM 480 OD2 ASP A 28 3.992 -3.303 -1.648 1.00 0.00 O ATOM 0 H ASP A 28 7.570 -2.413 -3.352 1.00 0.00 H new ATOM 0 HA ASP A 28 7.019 -3.633 -0.804 1.00 0.00 H new ATOM 0 HB2 ASP A 28 5.794 -3.433 -3.359 1.00 0.00 H new ATOM 0 HB3 ASP A 28 6.049 -5.150 -3.114 1.00 0.00 H new ATOM 485 N VAL A 29 8.723 -5.472 -3.003 1.00 0.00 N ATOM 486 CA VAL A 29 9.679 -6.629 -3.098 1.00 0.00 C ATOM 487 C VAL A 29 11.122 -6.062 -3.131 1.00 0.00 C ATOM 488 O VAL A 29 11.938 -6.426 -3.963 1.00 0.00 O ATOM 489 CB VAL A 29 9.380 -7.497 -4.350 1.00 0.00 C ATOM 490 CG1 VAL A 29 8.051 -8.235 -4.153 1.00 0.00 C ATOM 491 CG2 VAL A 29 9.295 -6.631 -5.622 1.00 0.00 C ATOM 0 H VAL A 29 8.535 -5.001 -3.888 1.00 0.00 H new ATOM 0 HA VAL A 29 9.563 -7.281 -2.232 1.00 0.00 H new ATOM 0 HB VAL A 29 10.194 -8.211 -4.472 1.00 0.00 H new ATOM 0 HG11 VAL A 29 7.840 -8.845 -5.031 1.00 0.00 H new ATOM 0 HG12 VAL A 29 8.118 -8.876 -3.274 1.00 0.00 H new ATOM 0 HG13 VAL A 29 7.249 -7.510 -4.014 1.00 0.00 H new ATOM 0 HG21 VAL A 29 9.085 -7.267 -6.482 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.497 -5.897 -5.510 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.243 -6.116 -5.775 1.00 0.00 H new ATOM 501 N HIS A 30 11.418 -5.165 -2.204 1.00 0.00 N ATOM 502 CA HIS A 30 12.777 -4.525 -2.095 1.00 0.00 C ATOM 503 C HIS A 30 13.116 -4.389 -0.600 1.00 0.00 C ATOM 504 O HIS A 30 14.146 -4.861 -0.148 1.00 0.00 O ATOM 505 CB HIS A 30 12.752 -3.139 -2.761 1.00 0.00 C ATOM 506 CG HIS A 30 12.819 -3.301 -4.255 1.00 0.00 C ATOM 507 ND1 HIS A 30 11.707 -3.631 -5.015 1.00 0.00 N ATOM 508 CD2 HIS A 30 13.865 -3.224 -5.137 1.00 0.00 C ATOM 509 CE1 HIS A 30 12.111 -3.749 -6.292 1.00 0.00 C ATOM 510 NE2 HIS A 30 13.417 -3.508 -6.422 1.00 0.00 N ATOM 0 H HIS A 30 10.753 -4.844 -1.501 1.00 0.00 H new ATOM 0 HA HIS A 30 13.529 -5.133 -2.597 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.843 -2.606 -2.482 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.593 -2.540 -2.411 1.00 0.00 H new ATOM 0 HD2 HIS A 30 14.883 -2.980 -4.874 1.00 0.00 H new ATOM 0 HE1 HIS A 30 11.458 -4.007 -7.113 1.00 0.00 H new ATOM 0 HE2 HIS A 30 13.968 -3.528 -7.280 1.00 0.00 H new ATOM 518 N ASN A 31 12.212 -3.782 0.167 1.00 0.00 N ATOM 519 CA ASN A 31 12.383 -3.626 1.660 1.00 0.00 C ATOM 520 C ASN A 31 12.570 -5.000 2.333 1.00 0.00 C ATOM 521 O ASN A 31 13.257 -5.115 3.334 1.00 0.00 O ATOM 522 CB ASN A 31 11.100 -3.000 2.231 1.00 0.00 C ATOM 523 CG ASN A 31 11.356 -1.555 2.691 1.00 0.00 C ATOM 524 OD1 ASN A 31 10.942 -1.172 3.766 1.00 0.00 O ATOM 525 ND2 ASN A 31 12.010 -0.724 1.922 1.00 0.00 N ATOM 0 H ASN A 31 11.346 -3.382 -0.194 1.00 0.00 H new ATOM 0 HA ASN A 31 13.258 -3.004 1.851 1.00 0.00 H new ATOM 0 HB2 ASN A 31 10.316 -3.012 1.474 1.00 0.00 H new ATOM 0 HB3 ASN A 31 10.742 -3.596 3.071 1.00 0.00 H new ATOM 0 HD21 ASN A 31 12.168 0.236 2.227 1.00 0.00 H new ATOM 0 HD22 ASN A 31 12.362 -1.036 1.017 1.00 0.00 H new ATOM 532 N PHE A 32 11.943 -6.030 1.789 1.00 0.00 N ATOM 533 CA PHE A 32 12.028 -7.416 2.362 1.00 0.00 C ATOM 534 C PHE A 32 13.350 -8.158 1.961 1.00 0.00 C ATOM 535 O PHE A 32 13.393 -9.379 1.987 1.00 0.00 O ATOM 536 CB PHE A 32 10.765 -8.182 1.870 1.00 0.00 C ATOM 537 CG PHE A 32 10.870 -8.700 0.429 1.00 0.00 C ATOM 538 CD1 PHE A 32 11.784 -8.168 -0.508 1.00 0.00 C ATOM 539 CD2 PHE A 32 10.041 -9.755 0.053 1.00 0.00 C ATOM 540 CE1 PHE A 32 11.854 -8.709 -1.794 1.00 0.00 C ATOM 541 CE2 PHE A 32 10.109 -10.286 -1.239 1.00 0.00 C ATOM 542 CZ PHE A 32 11.018 -9.764 -2.161 1.00 0.00 C ATOM 0 H PHE A 32 11.364 -5.960 0.952 1.00 0.00 H new ATOM 0 HA PHE A 32 12.056 -7.367 3.451 1.00 0.00 H new ATOM 0 HB2 PHE A 32 10.582 -9.025 2.536 1.00 0.00 H new ATOM 0 HB3 PHE A 32 9.900 -7.523 1.946 1.00 0.00 H new ATOM 0 HD1 PHE A 32 12.427 -7.345 -0.231 1.00 0.00 H new ATOM 0 HD2 PHE A 32 9.340 -10.166 0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 32 12.559 -8.309 -2.508 1.00 0.00 H new ATOM 0 HE2 PHE A 32 9.458 -11.100 -1.523 1.00 0.00 H new ATOM 0 HZ PHE A 32 11.074 -10.176 -3.158 1.00 0.00 H new ATOM 552 N VAL A 33 14.410 -7.431 1.583 1.00 0.00 N ATOM 553 CA VAL A 33 15.718 -8.054 1.161 1.00 0.00 C ATOM 554 C VAL A 33 15.516 -8.769 -0.194 1.00 0.00 C ATOM 555 O VAL A 33 15.329 -9.977 -0.260 1.00 0.00 O ATOM 556 CB VAL A 33 16.269 -9.029 2.241 1.00 0.00 C ATOM 557 CG1 VAL A 33 17.690 -9.470 1.865 1.00 0.00 C ATOM 558 CG2 VAL A 33 16.315 -8.331 3.608 1.00 0.00 C ATOM 0 H VAL A 33 14.410 -6.411 1.553 1.00 0.00 H new ATOM 0 HA VAL A 33 16.465 -7.268 1.048 1.00 0.00 H new ATOM 0 HB VAL A 33 15.611 -9.897 2.295 1.00 0.00 H new ATOM 0 HG11 VAL A 33 18.072 -10.153 2.624 1.00 0.00 H new ATOM 0 HG12 VAL A 33 17.671 -9.975 0.899 1.00 0.00 H new ATOM 0 HG13 VAL A 33 18.338 -8.596 1.804 1.00 0.00 H new ATOM 0 HG21 VAL A 33 16.702 -9.022 4.357 1.00 0.00 H new ATOM 0 HG22 VAL A 33 16.965 -7.458 3.549 1.00 0.00 H new ATOM 0 HG23 VAL A 33 15.310 -8.016 3.890 1.00 0.00 H new ATOM 568 N ALA A 34 15.547 -8.008 -1.274 1.00 0.00 N ATOM 569 CA ALA A 34 15.361 -8.589 -2.648 1.00 0.00 C ATOM 570 C ALA A 34 16.732 -8.955 -3.245 1.00 0.00 C ATOM 571 O ALA A 34 16.925 -10.065 -3.713 1.00 0.00 O ATOM 572 CB ALA A 34 14.653 -7.565 -3.546 1.00 0.00 C ATOM 0 H ALA A 34 15.695 -6.999 -1.258 1.00 0.00 H new ATOM 0 HA ALA A 34 14.750 -9.490 -2.583 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.518 -7.986 -4.542 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.680 -7.320 -3.121 1.00 0.00 H new ATOM 0 HB3 ALA A 34 15.258 -6.661 -3.613 1.00 0.00 H new ATOM 578 N LEU A 35 17.682 -8.029 -3.222 1.00 0.00 N ATOM 579 CA LEU A 35 19.050 -8.305 -3.775 1.00 0.00 C ATOM 580 C LEU A 35 20.003 -8.718 -2.632 1.00 0.00 C ATOM 581 O LEU A 35 20.060 -8.015 -1.629 1.00 0.00 O ATOM 582 CB LEU A 35 19.585 -7.043 -4.477 1.00 0.00 C ATOM 583 CG LEU A 35 20.625 -7.436 -5.537 1.00 0.00 C ATOM 584 CD1 LEU A 35 19.936 -7.638 -6.891 1.00 0.00 C ATOM 585 CD2 LEU A 35 21.673 -6.326 -5.662 1.00 0.00 C ATOM 586 OXT LEU A 35 20.659 -9.735 -2.782 1.00 0.00 O ATOM 0 H LEU A 35 17.559 -7.091 -2.840 1.00 0.00 H new ATOM 0 HA LEU A 35 18.991 -9.119 -4.497 1.00 0.00 H new ATOM 0 HB2 LEU A 35 18.763 -6.500 -4.945 1.00 0.00 H new ATOM 0 HB3 LEU A 35 20.035 -6.372 -3.745 1.00 0.00 H new ATOM 0 HG LEU A 35 21.109 -8.365 -5.236 1.00 0.00 H new ATOM 0 HD11 LEU A 35 20.678 -7.917 -7.639 1.00 0.00 H new ATOM 0 HD12 LEU A 35 19.192 -8.430 -6.806 1.00 0.00 H new ATOM 0 HD13 LEU A 35 19.447 -6.711 -7.192 1.00 0.00 H new ATOM 0 HD21 LEU A 35 22.411 -6.605 -6.414 1.00 0.00 H new ATOM 0 HD22 LEU A 35 21.186 -5.397 -5.959 1.00 0.00 H new ATOM 0 HD23 LEU A 35 22.169 -6.184 -4.702 1.00 0.00 H new TER 598 LEU A 35