USER MOD reduce.3.24.130724 H: found=0, std=0, add=355, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 355 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 GLN :FLIP amide:sc= 0.387 F(o=-1.4,f=-0.65) USER MOD Set 1.2: A 44 GLN :FLIP amide:sc= -1.04 F(o=-1.5,f=-0.65) USER MOD Single : A 3 ASN : amide:sc= -0.345 K(o=-0.35,f=-1.4!) USER MOD Single : A 4 GLN : amide:sc= -0.421 K(o=-0.42,f=-3.3!) USER MOD Single : A 5 HIS : no HD1:sc= -0.539 X(o=-0.54,f=-0.83) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 162:sc= -1.65 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0.308 USER MOD Single : A 29 LYS NZ :NH3+ -172:sc= -3.39! (180deg=-3.55!) USER MOD Single : A 37 THR OG1 : rot 180:sc= -0.109 USER MOD Single : A 38 SER OG : rot 180:sc= 0.246 USER MOD Single : A 41 SER OG : rot 180:sc= 0.279 USER MOD Single : A 43 TYR OH : rot 180:sc= 0 USER MOD Single : A 47 ASN : amide:sc= 0 X(o=0,f=0.36) USER MOD Single : A 48 TYR OH : rot 50:sc= -0.512 USER MOD Single : A 50 ASN : amide:sc= -0.137 X(o=-0.14,f=-0.55) USER MOD ----------------------------------------------------------------- ATOM 23 N VAL A 2 9.740 2.849 -2.002 1.00 0.00 N ATOM 24 CA VAL A 2 9.258 4.050 -2.739 1.00 0.00 C ATOM 25 C VAL A 2 9.376 5.281 -1.838 1.00 0.00 C ATOM 26 O VAL A 2 9.686 5.178 -0.667 1.00 0.00 O ATOM 27 CB VAL A 2 7.794 3.848 -3.137 1.00 0.00 C ATOM 28 CG1 VAL A 2 7.710 2.860 -4.302 1.00 0.00 C ATOM 29 CG2 VAL A 2 7.017 3.294 -1.942 1.00 0.00 C ATOM 0 HA VAL A 2 9.862 4.196 -3.634 1.00 0.00 H new ATOM 0 HB VAL A 2 7.365 4.803 -3.442 1.00 0.00 H new ATOM 0 HG11 VAL A 2 6.667 2.718 -4.584 1.00 0.00 H new ATOM 0 HG12 VAL A 2 8.265 3.253 -5.153 1.00 0.00 H new ATOM 0 HG13 VAL A 2 8.138 1.904 -4.000 1.00 0.00 H new ATOM 0 HG21 VAL A 2 5.974 3.149 -2.222 1.00 0.00 H new ATOM 0 HG22 VAL A 2 7.447 2.340 -1.639 1.00 0.00 H new ATOM 0 HG23 VAL A 2 7.075 3.998 -1.112 1.00 0.00 H new ATOM 39 N ASN A 3 9.132 6.447 -2.372 1.00 0.00 N ATOM 40 CA ASN A 3 9.233 7.679 -1.543 1.00 0.00 C ATOM 41 C ASN A 3 8.305 8.758 -2.110 1.00 0.00 C ATOM 42 O ASN A 3 8.690 9.898 -2.271 1.00 0.00 O ATOM 43 CB ASN A 3 10.677 8.185 -1.559 1.00 0.00 C ATOM 44 CG ASN A 3 11.348 7.852 -0.225 1.00 0.00 C ATOM 45 OD1 ASN A 3 10.716 7.887 0.812 1.00 0.00 O ATOM 46 ND2 ASN A 3 12.612 7.528 -0.206 1.00 0.00 N ATOM 0 H ASN A 3 8.867 6.598 -3.345 1.00 0.00 H new ATOM 0 HA ASN A 3 8.938 7.453 -0.518 1.00 0.00 H new ATOM 0 HB2 ASN A 3 11.226 7.724 -2.380 1.00 0.00 H new ATOM 0 HB3 ASN A 3 10.695 9.262 -1.729 1.00 0.00 H new ATOM 0 HD21 ASN A 3 13.068 7.305 0.679 1.00 0.00 H new ATOM 0 HD22 ASN A 3 13.144 7.498 -1.076 1.00 0.00 H new ATOM 53 N GLN A 4 7.086 8.405 -2.412 1.00 0.00 N ATOM 54 CA GLN A 4 6.134 9.410 -2.966 1.00 0.00 C ATOM 55 C GLN A 4 4.699 8.916 -2.769 1.00 0.00 C ATOM 56 O GLN A 4 4.443 8.020 -1.989 1.00 0.00 O ATOM 57 CB GLN A 4 6.405 9.604 -4.459 1.00 0.00 C ATOM 58 CG GLN A 4 6.442 11.099 -4.783 1.00 0.00 C ATOM 59 CD GLN A 4 5.583 11.373 -6.019 1.00 0.00 C ATOM 60 OE1 GLN A 4 4.737 10.576 -6.374 1.00 0.00 O ATOM 61 NE2 GLN A 4 5.769 12.472 -6.696 1.00 0.00 N ATOM 0 H GLN A 4 6.708 7.465 -2.299 1.00 0.00 H new ATOM 0 HA GLN A 4 6.267 10.359 -2.447 1.00 0.00 H new ATOM 0 HB2 GLN A 4 7.353 9.139 -4.730 1.00 0.00 H new ATOM 0 HB3 GLN A 4 5.629 9.113 -5.047 1.00 0.00 H new ATOM 0 HG2 GLN A 4 6.072 11.675 -3.935 1.00 0.00 H new ATOM 0 HG3 GLN A 4 7.469 11.418 -4.962 1.00 0.00 H new ATOM 0 HE21 GLN A 4 6.479 13.141 -6.398 1.00 0.00 H new ATOM 0 HE22 GLN A 4 5.204 12.663 -7.524 1.00 0.00 H new ATOM 70 N HIS A 5 3.761 9.493 -3.468 1.00 0.00 N ATOM 71 CA HIS A 5 2.343 9.055 -3.320 1.00 0.00 C ATOM 72 C HIS A 5 2.060 7.921 -4.308 1.00 0.00 C ATOM 73 O HIS A 5 2.816 7.693 -5.232 1.00 0.00 O ATOM 74 CB HIS A 5 1.408 10.233 -3.612 1.00 0.00 C ATOM 75 CG HIS A 5 2.076 11.519 -3.205 1.00 0.00 C ATOM 76 ND1 HIS A 5 2.713 12.322 -4.128 1.00 0.00 N ATOM 77 CD2 HIS A 5 2.204 12.119 -1.983 1.00 0.00 C ATOM 78 CE1 HIS A 5 3.201 13.372 -3.450 1.00 0.00 C ATOM 79 NE2 HIS A 5 2.915 13.291 -2.135 1.00 0.00 N ATOM 0 H HIS A 5 3.914 10.249 -4.135 1.00 0.00 H new ATOM 0 HA HIS A 5 2.174 8.705 -2.302 1.00 0.00 H new ATOM 0 HB2 HIS A 5 1.160 10.260 -4.673 1.00 0.00 H new ATOM 0 HB3 HIS A 5 0.471 10.110 -3.069 1.00 0.00 H new ATOM 0 HD2 HIS A 5 1.813 11.738 -1.051 1.00 0.00 H new ATOM 0 HE1 HIS A 5 3.754 14.182 -3.902 1.00 0.00 H new ATOM 0 HE2 HIS A 5 3.171 13.957 -1.406 1.00 0.00 H new ATOM 87 N LEU A 6 0.982 7.206 -4.125 1.00 0.00 N ATOM 88 CA LEU A 6 0.669 6.087 -5.063 1.00 0.00 C ATOM 89 C LEU A 6 -0.821 6.101 -5.411 1.00 0.00 C ATOM 90 O LEU A 6 -1.208 5.933 -6.553 1.00 0.00 O ATOM 91 CB LEU A 6 1.031 4.747 -4.410 1.00 0.00 C ATOM 92 CG LEU A 6 2.204 4.935 -3.444 1.00 0.00 C ATOM 93 CD1 LEU A 6 2.325 3.703 -2.545 1.00 0.00 C ATOM 94 CD2 LEU A 6 3.497 5.108 -4.245 1.00 0.00 C ATOM 0 H LEU A 6 0.308 7.346 -3.372 1.00 0.00 H new ATOM 0 HA LEU A 6 1.252 6.214 -5.975 1.00 0.00 H new ATOM 0 HB2 LEU A 6 0.169 4.349 -3.875 1.00 0.00 H new ATOM 0 HB3 LEU A 6 1.294 4.019 -5.177 1.00 0.00 H new ATOM 0 HG LEU A 6 2.033 5.819 -2.830 1.00 0.00 H new ATOM 0 HD11 LEU A 6 3.160 3.835 -1.857 1.00 0.00 H new ATOM 0 HD12 LEU A 6 1.403 3.575 -1.977 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.498 2.820 -3.160 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.334 5.242 -3.560 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.667 4.222 -4.857 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.412 5.983 -4.889 1.00 0.00 H new ATOM 106 N CYS A 7 -1.653 6.305 -4.436 1.00 0.00 N ATOM 107 CA CYS A 7 -3.124 6.343 -4.687 1.00 0.00 C ATOM 108 C CYS A 7 -3.596 5.033 -5.332 1.00 0.00 C ATOM 109 O CYS A 7 -3.149 4.666 -6.399 1.00 0.00 O ATOM 110 CB CYS A 7 -3.450 7.511 -5.620 1.00 0.00 C ATOM 111 SG CYS A 7 -2.406 8.929 -5.205 1.00 0.00 S ATOM 0 H CYS A 7 -1.379 6.449 -3.464 1.00 0.00 H new ATOM 0 HA CYS A 7 -3.638 6.471 -3.734 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.287 7.218 -6.657 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.502 7.781 -5.527 1.00 0.00 H new ATOM 116 N GLY A 8 -4.513 4.352 -4.678 1.00 0.00 N ATOM 117 CA GLY A 8 -5.081 3.060 -5.201 1.00 0.00 C ATOM 118 C GLY A 8 -4.214 2.465 -6.315 1.00 0.00 C ATOM 119 O GLY A 8 -3.285 1.737 -6.055 1.00 0.00 O ATOM 0 H GLY A 8 -4.901 4.645 -3.781 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -5.165 2.343 -4.384 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -6.089 3.233 -5.578 1.00 0.00 H new ATOM 123 N SER A 9 -4.537 2.772 -7.550 1.00 0.00 N ATOM 124 CA SER A 9 -3.766 2.241 -8.723 1.00 0.00 C ATOM 125 C SER A 9 -2.333 1.888 -8.319 1.00 0.00 C ATOM 126 O SER A 9 -1.915 0.752 -8.423 1.00 0.00 O ATOM 127 CB SER A 9 -3.731 3.303 -9.822 1.00 0.00 C ATOM 128 OG SER A 9 -2.897 2.855 -10.882 1.00 0.00 O ATOM 0 H SER A 9 -5.317 3.380 -7.800 1.00 0.00 H new ATOM 0 HA SER A 9 -4.258 1.338 -9.084 1.00 0.00 H new ATOM 0 HB2 SER A 9 -4.738 3.493 -10.192 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.356 4.245 -9.422 1.00 0.00 H new ATOM 0 HG SER A 9 -2.874 3.533 -11.589 1.00 0.00 H new ATOM 134 N ASP A 10 -1.576 2.842 -7.849 1.00 0.00 N ATOM 135 CA ASP A 10 -0.181 2.531 -7.436 1.00 0.00 C ATOM 136 C ASP A 10 -0.207 1.891 -6.046 1.00 0.00 C ATOM 137 O ASP A 10 0.570 1.006 -5.744 1.00 0.00 O ATOM 138 CB ASP A 10 0.648 3.814 -7.406 1.00 0.00 C ATOM 139 CG ASP A 10 0.554 4.517 -8.762 1.00 0.00 C ATOM 140 OD1 ASP A 10 0.316 3.836 -9.745 1.00 0.00 O ATOM 141 OD2 ASP A 10 0.723 5.725 -8.792 1.00 0.00 O ATOM 0 H ASP A 10 -1.861 3.815 -7.734 1.00 0.00 H new ATOM 0 HA ASP A 10 0.270 1.840 -8.148 1.00 0.00 H new ATOM 0 HB2 ASP A 10 0.287 4.474 -6.617 1.00 0.00 H new ATOM 0 HB3 ASP A 10 1.688 3.582 -7.177 1.00 0.00 H new ATOM 146 N LEU A 11 -1.109 2.318 -5.203 1.00 0.00 N ATOM 147 CA LEU A 11 -1.202 1.720 -3.838 1.00 0.00 C ATOM 148 C LEU A 11 -1.501 0.226 -3.976 1.00 0.00 C ATOM 149 O LEU A 11 -1.084 -0.585 -3.173 1.00 0.00 O ATOM 150 CB LEU A 11 -2.357 2.377 -3.068 1.00 0.00 C ATOM 151 CG LEU A 11 -1.864 2.982 -1.747 1.00 0.00 C ATOM 152 CD1 LEU A 11 -0.822 2.069 -1.093 1.00 0.00 C ATOM 153 CD2 LEU A 11 -1.246 4.352 -2.023 1.00 0.00 C ATOM 0 H LEU A 11 -1.786 3.055 -5.400 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.264 1.877 -3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -2.811 3.155 -3.681 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.132 1.637 -2.866 1.00 0.00 H new ATOM 0 HG LEU A 11 -2.709 3.086 -1.066 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.484 2.514 -0.157 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.267 1.095 -0.891 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.028 1.947 -1.765 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.894 4.787 -1.088 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -0.407 4.241 -2.710 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -1.996 5.006 -2.468 1.00 0.00 H new ATOM 165 N VAL A 12 -2.245 -0.129 -4.984 1.00 0.00 N ATOM 166 CA VAL A 12 -2.615 -1.552 -5.195 1.00 0.00 C ATOM 167 C VAL A 12 -1.522 -2.266 -6.011 1.00 0.00 C ATOM 168 O VAL A 12 -0.967 -3.255 -5.578 1.00 0.00 O ATOM 169 CB VAL A 12 -3.985 -1.585 -5.910 1.00 0.00 C ATOM 170 CG1 VAL A 12 -3.929 -2.389 -7.212 1.00 0.00 C ATOM 171 CG2 VAL A 12 -5.023 -2.212 -4.978 1.00 0.00 C ATOM 0 H VAL A 12 -2.617 0.517 -5.680 1.00 0.00 H new ATOM 0 HA VAL A 12 -2.696 -2.080 -4.245 1.00 0.00 H new ATOM 0 HB VAL A 12 -4.259 -0.560 -6.159 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.912 -2.387 -7.683 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.202 -1.938 -7.887 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -3.633 -3.415 -6.994 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.992 -2.238 -5.477 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -4.718 -3.227 -4.724 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -5.100 -1.618 -4.067 1.00 0.00 H new ATOM 181 N GLU A 13 -1.206 -1.778 -7.183 1.00 0.00 N ATOM 182 CA GLU A 13 -0.150 -2.447 -8.000 1.00 0.00 C ATOM 183 C GLU A 13 1.135 -2.548 -7.176 1.00 0.00 C ATOM 184 O GLU A 13 1.940 -3.437 -7.368 1.00 0.00 O ATOM 185 CB GLU A 13 0.114 -1.642 -9.275 1.00 0.00 C ATOM 186 CG GLU A 13 0.764 -0.306 -8.918 1.00 0.00 C ATOM 187 CD GLU A 13 2.219 -0.303 -9.388 1.00 0.00 C ATOM 188 OE1 GLU A 13 3.039 -0.907 -8.716 1.00 0.00 O ATOM 189 OE2 GLU A 13 2.488 0.301 -10.413 1.00 0.00 O ATOM 0 H GLU A 13 -1.629 -0.952 -7.607 1.00 0.00 H new ATOM 0 HA GLU A 13 -0.486 -3.446 -8.278 1.00 0.00 H new ATOM 0 HB2 GLU A 13 0.764 -2.206 -9.944 1.00 0.00 H new ATOM 0 HB3 GLU A 13 -0.821 -1.471 -9.808 1.00 0.00 H new ATOM 0 HG2 GLU A 13 0.218 0.513 -9.387 1.00 0.00 H new ATOM 0 HG3 GLU A 13 0.719 -0.144 -7.841 1.00 0.00 H new ATOM 196 N ALA A 14 1.322 -1.655 -6.244 1.00 0.00 N ATOM 197 CA ALA A 14 2.537 -1.704 -5.389 1.00 0.00 C ATOM 198 C ALA A 14 2.315 -2.775 -4.330 1.00 0.00 C ATOM 199 O ALA A 14 3.007 -3.772 -4.299 1.00 0.00 O ATOM 200 CB ALA A 14 2.759 -0.348 -4.719 1.00 0.00 C ATOM 0 H ALA A 14 0.680 -0.889 -6.038 1.00 0.00 H new ATOM 0 HA ALA A 14 3.416 -1.937 -5.990 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.651 -0.393 -4.094 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.889 0.418 -5.483 1.00 0.00 H new ATOM 0 HB3 ALA A 14 1.895 -0.102 -4.101 1.00 0.00 H new ATOM 206 N LEU A 15 1.327 -2.591 -3.482 1.00 0.00 N ATOM 207 CA LEU A 15 1.022 -3.618 -2.451 1.00 0.00 C ATOM 208 C LEU A 15 1.143 -4.978 -3.130 1.00 0.00 C ATOM 209 O LEU A 15 1.558 -5.958 -2.547 1.00 0.00 O ATOM 210 CB LEU A 15 -0.411 -3.426 -1.948 1.00 0.00 C ATOM 211 CG LEU A 15 -0.519 -3.815 -0.468 1.00 0.00 C ATOM 212 CD1 LEU A 15 -1.959 -4.213 -0.167 1.00 0.00 C ATOM 213 CD2 LEU A 15 0.396 -5.001 -0.160 1.00 0.00 C ATOM 0 H LEU A 15 0.722 -1.770 -3.466 1.00 0.00 H new ATOM 0 HA LEU A 15 1.703 -3.539 -1.604 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -0.712 -2.387 -2.080 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -1.095 -4.034 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 15 -0.219 -2.966 0.146 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -2.048 -4.492 0.883 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -2.620 -3.372 -0.376 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -2.241 -5.060 -0.792 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.308 -5.265 0.894 1.00 0.00 H new ATOM 0 HD22 LEU A 15 0.105 -5.854 -0.773 1.00 0.00 H new ATOM 0 HD23 LEU A 15 1.429 -4.731 -0.381 1.00 0.00 H new ATOM 225 N TYR A 16 0.817 -5.005 -4.396 1.00 0.00 N ATOM 226 CA TYR A 16 0.943 -6.254 -5.181 1.00 0.00 C ATOM 227 C TYR A 16 2.432 -6.597 -5.230 1.00 0.00 C ATOM 228 O TYR A 16 2.856 -7.640 -4.777 1.00 0.00 O ATOM 229 CB TYR A 16 0.383 -6.008 -6.598 1.00 0.00 C ATOM 230 CG TYR A 16 1.247 -6.673 -7.650 1.00 0.00 C ATOM 231 CD1 TYR A 16 1.565 -8.031 -7.534 1.00 0.00 C ATOM 232 CD2 TYR A 16 1.724 -5.930 -8.739 1.00 0.00 C ATOM 233 CE1 TYR A 16 2.361 -8.650 -8.507 1.00 0.00 C ATOM 234 CE2 TYR A 16 2.519 -6.550 -9.714 1.00 0.00 C ATOM 235 CZ TYR A 16 2.836 -7.910 -9.598 1.00 0.00 C ATOM 236 OH TYR A 16 3.617 -8.520 -10.557 1.00 0.00 O ATOM 0 H TYR A 16 0.466 -4.203 -4.919 1.00 0.00 H new ATOM 0 HA TYR A 16 0.386 -7.079 -4.736 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -0.635 -6.394 -6.662 1.00 0.00 H new ATOM 0 HB3 TYR A 16 0.331 -4.936 -6.791 1.00 0.00 H new ATOM 0 HD1 TYR A 16 1.197 -8.602 -6.694 1.00 0.00 H new ATOM 0 HD2 TYR A 16 1.480 -4.882 -8.827 1.00 0.00 H new ATOM 0 HE1 TYR A 16 2.608 -9.697 -8.416 1.00 0.00 H new ATOM 0 HE2 TYR A 16 2.887 -5.979 -10.554 1.00 0.00 H new ATOM 0 HH TYR A 16 3.861 -7.866 -11.245 1.00 0.00 H new ATOM 246 N LEU A 17 3.233 -5.703 -5.747 1.00 0.00 N ATOM 247 CA LEU A 17 4.697 -5.966 -5.788 1.00 0.00 C ATOM 248 C LEU A 17 5.202 -6.049 -4.347 1.00 0.00 C ATOM 249 O LEU A 17 6.263 -6.575 -4.070 1.00 0.00 O ATOM 250 CB LEU A 17 5.412 -4.827 -6.519 1.00 0.00 C ATOM 251 CG LEU A 17 6.907 -5.136 -6.609 1.00 0.00 C ATOM 252 CD1 LEU A 17 7.107 -6.541 -7.179 1.00 0.00 C ATOM 253 CD2 LEU A 17 7.586 -4.116 -7.527 1.00 0.00 C ATOM 0 H LEU A 17 2.938 -4.809 -6.139 1.00 0.00 H new ATOM 0 HA LEU A 17 4.897 -6.898 -6.317 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.995 -4.704 -7.518 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.256 -3.887 -5.990 1.00 0.00 H new ATOM 0 HG LEU A 17 7.347 -5.081 -5.613 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.173 -6.760 -7.242 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.625 -7.270 -6.527 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.665 -6.596 -8.174 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.652 -4.337 -7.591 1.00 0.00 H new ATOM 0 HD22 LEU A 17 7.144 -4.171 -8.522 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.447 -3.113 -7.123 1.00 0.00 H new ATOM 265 N VAL A 18 4.434 -5.528 -3.429 1.00 0.00 N ATOM 266 CA VAL A 18 4.829 -5.558 -1.993 1.00 0.00 C ATOM 267 C VAL A 18 4.607 -6.958 -1.430 1.00 0.00 C ATOM 268 O VAL A 18 5.455 -7.520 -0.766 1.00 0.00 O ATOM 269 CB VAL A 18 3.948 -4.573 -1.232 1.00 0.00 C ATOM 270 CG1 VAL A 18 4.260 -4.638 0.259 1.00 0.00 C ATOM 271 CG2 VAL A 18 4.204 -3.157 -1.744 1.00 0.00 C ATOM 0 H VAL A 18 3.538 -5.077 -3.616 1.00 0.00 H new ATOM 0 HA VAL A 18 5.881 -5.290 -1.891 1.00 0.00 H new ATOM 0 HB VAL A 18 2.902 -4.836 -1.390 1.00 0.00 H new ATOM 0 HG11 VAL A 18 3.626 -3.931 0.795 1.00 0.00 H new ATOM 0 HG12 VAL A 18 4.070 -5.646 0.627 1.00 0.00 H new ATOM 0 HG13 VAL A 18 5.307 -4.383 0.423 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.574 -2.454 -1.200 1.00 0.00 H new ATOM 0 HG22 VAL A 18 5.252 -2.899 -1.591 1.00 0.00 H new ATOM 0 HG23 VAL A 18 3.969 -3.107 -2.807 1.00 0.00 H new ATOM 281 N CYS A 19 3.462 -7.511 -1.690 1.00 0.00 N ATOM 282 CA CYS A 19 3.147 -8.874 -1.174 1.00 0.00 C ATOM 283 C CYS A 19 2.484 -9.700 -2.279 1.00 0.00 C ATOM 284 O CYS A 19 1.489 -10.362 -2.061 1.00 0.00 O ATOM 285 CB CYS A 19 2.187 -8.758 0.013 1.00 0.00 C ATOM 286 SG CYS A 19 3.131 -8.568 1.547 1.00 0.00 S ATOM 0 H CYS A 19 2.722 -7.077 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 19 4.068 -9.363 -0.856 1.00 0.00 H new ATOM 0 HB2 CYS A 19 1.524 -7.904 -0.125 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.556 -9.645 0.071 1.00 0.00 H new ATOM 291 N GLY A 20 3.025 -9.660 -3.466 1.00 0.00 N ATOM 292 CA GLY A 20 2.424 -10.436 -4.587 1.00 0.00 C ATOM 293 C GLY A 20 2.326 -11.914 -4.202 1.00 0.00 C ATOM 294 O GLY A 20 1.553 -12.662 -4.766 1.00 0.00 O ATOM 0 H GLY A 20 3.858 -9.123 -3.708 1.00 0.00 H new ATOM 0 HA2 GLY A 20 1.434 -10.046 -4.821 1.00 0.00 H new ATOM 0 HA3 GLY A 20 3.031 -10.324 -5.485 1.00 0.00 H new ATOM 298 N GLU A 21 3.105 -12.341 -3.247 1.00 0.00 N ATOM 299 CA GLU A 21 3.054 -13.771 -2.831 1.00 0.00 C ATOM 300 C GLU A 21 1.598 -14.197 -2.629 1.00 0.00 C ATOM 301 O GLU A 21 1.182 -15.247 -3.077 1.00 0.00 O ATOM 302 CB GLU A 21 3.822 -13.950 -1.520 1.00 0.00 C ATOM 303 CG GLU A 21 5.327 -13.863 -1.788 1.00 0.00 C ATOM 304 CD GLU A 21 6.023 -13.222 -0.588 1.00 0.00 C ATOM 305 OE1 GLU A 21 5.839 -13.717 0.512 1.00 0.00 O ATOM 306 OE2 GLU A 21 6.729 -12.246 -0.787 1.00 0.00 O ATOM 0 H GLU A 21 3.773 -11.763 -2.737 1.00 0.00 H new ATOM 0 HA GLU A 21 3.508 -14.388 -3.607 1.00 0.00 H new ATOM 0 HB2 GLU A 21 3.525 -13.182 -0.806 1.00 0.00 H new ATOM 0 HB3 GLU A 21 3.578 -14.913 -1.073 1.00 0.00 H new ATOM 0 HG2 GLU A 21 5.733 -14.858 -1.968 1.00 0.00 H new ATOM 0 HG3 GLU A 21 5.514 -13.275 -2.687 1.00 0.00 H new ATOM 313 N ARG A 22 0.819 -13.391 -1.962 1.00 0.00 N ATOM 314 CA ARG A 22 -0.612 -13.753 -1.737 1.00 0.00 C ATOM 315 C ARG A 22 -1.504 -12.653 -2.308 1.00 0.00 C ATOM 316 O ARG A 22 -2.689 -12.601 -2.045 1.00 0.00 O ATOM 317 CB ARG A 22 -0.905 -13.911 -0.236 1.00 0.00 C ATOM 318 CG ARG A 22 0.291 -13.444 0.599 1.00 0.00 C ATOM 319 CD ARG A 22 1.361 -14.537 0.606 1.00 0.00 C ATOM 320 NE ARG A 22 2.321 -14.287 1.715 1.00 0.00 N ATOM 321 CZ ARG A 22 3.012 -15.276 2.210 1.00 0.00 C ATOM 322 NH1 ARG A 22 3.962 -15.823 1.505 1.00 0.00 N ATOM 323 NH2 ARG A 22 2.747 -15.724 3.407 1.00 0.00 N ATOM 0 H ARG A 22 1.109 -12.498 -1.563 1.00 0.00 H new ATOM 0 HA ARG A 22 -0.814 -14.701 -2.235 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -1.789 -13.332 0.030 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -1.127 -14.954 -0.011 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.700 -12.522 0.186 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.026 -13.223 1.618 1.00 0.00 H new ATOM 0 HD2 ARG A 22 0.896 -15.515 0.728 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.887 -14.551 -0.348 1.00 0.00 H new ATOM 0 HE ARG A 22 2.438 -13.345 2.087 1.00 0.00 H new ATOM 0 HH11 ARG A 22 4.164 -15.477 0.567 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.503 -16.597 1.891 1.00 0.00 H new ATOM 0 HH21 ARG A 22 1.999 -15.301 3.956 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.288 -16.498 3.793 1.00 0.00 H new ATOM 337 N GLY A 23 -0.945 -11.773 -3.090 1.00 0.00 N ATOM 338 CA GLY A 23 -1.763 -10.676 -3.680 1.00 0.00 C ATOM 339 C GLY A 23 -2.418 -9.863 -2.562 1.00 0.00 C ATOM 340 O GLY A 23 -3.552 -9.451 -2.677 1.00 0.00 O ATOM 0 H GLY A 23 0.042 -11.765 -3.346 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -1.134 -10.030 -4.293 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -2.528 -11.092 -4.336 1.00 0.00 H new ATOM 344 N PHE A 24 -1.708 -9.628 -1.488 1.00 0.00 N ATOM 345 CA PHE A 24 -2.273 -8.835 -0.352 1.00 0.00 C ATOM 346 C PHE A 24 -3.744 -9.202 -0.120 1.00 0.00 C ATOM 347 O PHE A 24 -4.241 -10.191 -0.620 1.00 0.00 O ATOM 348 CB PHE A 24 -2.158 -7.337 -0.661 1.00 0.00 C ATOM 349 CG PHE A 24 -2.737 -7.044 -2.024 1.00 0.00 C ATOM 350 CD1 PHE A 24 -4.128 -7.036 -2.212 1.00 0.00 C ATOM 351 CD2 PHE A 24 -1.885 -6.777 -3.104 1.00 0.00 C ATOM 352 CE1 PHE A 24 -4.661 -6.762 -3.477 1.00 0.00 C ATOM 353 CE2 PHE A 24 -2.420 -6.503 -4.369 1.00 0.00 C ATOM 354 CZ PHE A 24 -3.807 -6.495 -4.556 1.00 0.00 C ATOM 0 H PHE A 24 -0.752 -9.954 -1.348 1.00 0.00 H new ATOM 0 HA PHE A 24 -1.708 -9.066 0.551 1.00 0.00 H new ATOM 0 HB2 PHE A 24 -2.685 -6.759 0.099 1.00 0.00 H new ATOM 0 HB3 PHE A 24 -1.113 -7.030 -0.627 1.00 0.00 H new ATOM 0 HD1 PHE A 24 -4.787 -7.241 -1.381 1.00 0.00 H new ATOM 0 HD2 PHE A 24 -0.815 -6.783 -2.961 1.00 0.00 H new ATOM 0 HE1 PHE A 24 -5.731 -6.756 -3.622 1.00 0.00 H new ATOM 0 HE2 PHE A 24 -1.762 -6.298 -5.200 1.00 0.00 H new ATOM 0 HZ PHE A 24 -4.219 -6.283 -5.531 1.00 0.00 H new ATOM 364 N PHE A 25 -4.438 -8.412 0.653 1.00 0.00 N ATOM 365 CA PHE A 25 -5.870 -8.706 0.934 1.00 0.00 C ATOM 366 C PHE A 25 -6.729 -7.516 0.505 1.00 0.00 C ATOM 367 O PHE A 25 -7.830 -7.672 0.016 1.00 0.00 O ATOM 368 CB PHE A 25 -6.053 -8.952 2.434 1.00 0.00 C ATOM 369 CG PHE A 25 -6.852 -10.215 2.645 1.00 0.00 C ATOM 370 CD1 PHE A 25 -8.140 -10.327 2.107 1.00 0.00 C ATOM 371 CD2 PHE A 25 -6.304 -11.276 3.379 1.00 0.00 C ATOM 372 CE1 PHE A 25 -8.882 -11.500 2.304 1.00 0.00 C ATOM 373 CE2 PHE A 25 -7.045 -12.448 3.575 1.00 0.00 C ATOM 374 CZ PHE A 25 -8.334 -12.560 3.038 1.00 0.00 C ATOM 0 H PHE A 25 -4.073 -7.573 1.103 1.00 0.00 H new ATOM 0 HA PHE A 25 -6.175 -9.593 0.379 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -5.081 -9.039 2.920 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -6.564 -8.105 2.892 1.00 0.00 H new ATOM 0 HD1 PHE A 25 -8.562 -9.510 1.540 1.00 0.00 H new ATOM 0 HD2 PHE A 25 -5.310 -11.190 3.793 1.00 0.00 H new ATOM 0 HE1 PHE A 25 -9.876 -11.586 1.890 1.00 0.00 H new ATOM 0 HE2 PHE A 25 -6.623 -13.266 4.140 1.00 0.00 H new ATOM 0 HZ PHE A 25 -8.905 -13.464 3.190 1.00 0.00 H new ATOM 384 N TYR A 26 -6.224 -6.330 0.688 1.00 0.00 N ATOM 385 CA TYR A 26 -6.990 -5.108 0.300 1.00 0.00 C ATOM 386 C TYR A 26 -8.466 -5.281 0.662 1.00 0.00 C ATOM 387 O TYR A 26 -9.258 -5.758 -0.128 1.00 0.00 O ATOM 388 CB TYR A 26 -6.862 -4.873 -1.208 1.00 0.00 C ATOM 389 CG TYR A 26 -5.972 -3.677 -1.453 1.00 0.00 C ATOM 390 CD1 TYR A 26 -6.522 -2.389 -1.515 1.00 0.00 C ATOM 391 CD2 TYR A 26 -4.595 -3.857 -1.617 1.00 0.00 C ATOM 392 CE1 TYR A 26 -5.687 -1.284 -1.741 1.00 0.00 C ATOM 393 CE2 TYR A 26 -3.762 -2.755 -1.842 1.00 0.00 C ATOM 394 CZ TYR A 26 -4.309 -1.467 -1.904 1.00 0.00 C ATOM 395 OH TYR A 26 -3.490 -0.379 -2.124 1.00 0.00 O ATOM 0 H TYR A 26 -5.305 -6.150 1.093 1.00 0.00 H new ATOM 0 HA TYR A 26 -6.584 -4.251 0.838 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -6.445 -5.756 -1.691 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -7.846 -4.705 -1.646 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -7.585 -2.248 -1.389 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -4.173 -4.850 -1.570 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -6.108 -0.291 -1.789 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -2.699 -2.898 -1.968 1.00 0.00 H new ATOM 0 HH TYR A 26 -2.561 -0.624 -1.931 1.00 0.00 H new ATOM 405 N THR A 27 -8.844 -4.892 1.847 1.00 0.00 N ATOM 406 CA THR A 27 -10.270 -5.026 2.257 1.00 0.00 C ATOM 407 C THR A 27 -10.845 -3.633 2.516 1.00 0.00 C ATOM 408 O THR A 27 -10.360 -2.647 1.997 1.00 0.00 O ATOM 409 CB THR A 27 -10.360 -5.865 3.535 1.00 0.00 C ATOM 410 OG1 THR A 27 -11.700 -5.861 4.011 1.00 0.00 O ATOM 411 CG2 THR A 27 -9.437 -5.274 4.601 1.00 0.00 C ATOM 0 H THR A 27 -8.227 -4.487 2.550 1.00 0.00 H new ATOM 0 HA THR A 27 -10.837 -5.518 1.466 1.00 0.00 H new ATOM 0 HB THR A 27 -10.054 -6.889 3.319 1.00 0.00 H new ATOM 0 HG1 THR A 27 -11.759 -6.399 4.828 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.502 -5.872 5.510 1.00 0.00 H new ATOM 0 HG22 THR A 27 -8.410 -5.279 4.236 1.00 0.00 H new ATOM 0 HG23 THR A 27 -9.740 -4.250 4.818 1.00 0.00 H new ATOM 419 N ASP A 28 -11.869 -3.540 3.316 1.00 0.00 N ATOM 420 CA ASP A 28 -12.462 -2.206 3.609 1.00 0.00 C ATOM 421 C ASP A 28 -11.784 -1.622 4.850 1.00 0.00 C ATOM 422 O ASP A 28 -12.427 -1.314 5.835 1.00 0.00 O ATOM 423 CB ASP A 28 -13.963 -2.357 3.868 1.00 0.00 C ATOM 424 CG ASP A 28 -14.719 -2.296 2.540 1.00 0.00 C ATOM 425 OD1 ASP A 28 -14.299 -1.547 1.674 1.00 0.00 O ATOM 426 OD2 ASP A 28 -15.708 -2.999 2.411 1.00 0.00 O ATOM 0 H ASP A 28 -12.321 -4.329 3.779 1.00 0.00 H new ATOM 0 HA ASP A 28 -12.311 -1.541 2.759 1.00 0.00 H new ATOM 0 HB2 ASP A 28 -14.163 -3.304 4.369 1.00 0.00 H new ATOM 0 HB3 ASP A 28 -14.310 -1.566 4.533 1.00 0.00 H new ATOM 431 N LYS A 29 -10.489 -1.472 4.812 1.00 0.00 N ATOM 432 CA LYS A 29 -9.766 -0.916 5.989 1.00 0.00 C ATOM 433 C LYS A 29 -9.920 0.606 6.013 1.00 0.00 C ATOM 434 O LYS A 29 -10.672 1.176 5.248 1.00 0.00 O ATOM 435 CB LYS A 29 -8.284 -1.286 5.894 1.00 0.00 C ATOM 436 CG LYS A 29 -7.640 -0.549 4.715 1.00 0.00 C ATOM 437 CD LYS A 29 -7.464 -1.516 3.541 1.00 0.00 C ATOM 438 CE LYS A 29 -7.927 -0.842 2.249 1.00 0.00 C ATOM 439 NZ LYS A 29 -7.102 -1.336 1.111 1.00 0.00 N ATOM 0 H LYS A 29 -9.899 -1.711 4.015 1.00 0.00 H new ATOM 0 HA LYS A 29 -10.185 -1.332 6.906 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -7.774 -1.024 6.821 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -8.176 -2.363 5.764 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -8.263 0.294 4.415 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -6.674 -0.141 5.012 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -6.419 -1.812 3.454 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -8.040 -2.425 3.716 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -8.980 -1.058 2.070 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -7.834 0.240 2.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -7.321 -0.783 0.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -6.093 -1.231 1.342 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -7.315 -2.339 0.938 1.00 0.00 H new ATOM 453 N GLY A 30 -9.215 1.268 6.890 1.00 0.00 N ATOM 454 CA GLY A 30 -9.326 2.752 6.966 1.00 0.00 C ATOM 455 C GLY A 30 -8.056 3.402 6.409 1.00 0.00 C ATOM 456 O GLY A 30 -7.756 4.541 6.703 1.00 0.00 O ATOM 0 H GLY A 30 -8.568 0.846 7.556 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -10.195 3.089 6.401 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -9.479 3.061 8.000 1.00 0.00 H new ATOM 460 N ILE A 31 -7.307 2.694 5.607 1.00 0.00 N ATOM 461 CA ILE A 31 -6.064 3.291 5.044 1.00 0.00 C ATOM 462 C ILE A 31 -6.186 3.393 3.519 1.00 0.00 C ATOM 463 O ILE A 31 -7.219 3.099 2.956 1.00 0.00 O ATOM 464 CB ILE A 31 -4.856 2.424 5.428 1.00 0.00 C ATOM 465 CG1 ILE A 31 -3.598 3.295 5.451 1.00 0.00 C ATOM 466 CG2 ILE A 31 -4.673 1.286 4.416 1.00 0.00 C ATOM 467 CD1 ILE A 31 -2.967 3.246 6.844 1.00 0.00 C ATOM 0 H ILE A 31 -7.501 1.735 5.319 1.00 0.00 H new ATOM 0 HA ILE A 31 -5.922 4.292 5.452 1.00 0.00 H new ATOM 0 HB ILE A 31 -5.027 1.992 6.414 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -2.886 2.943 4.705 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -3.850 4.323 5.191 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -3.813 0.680 4.701 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -5.567 0.663 4.403 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -4.508 1.705 3.423 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.071 3.867 6.860 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -3.680 3.619 7.580 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -2.700 2.217 7.087 1.00 0.00 H new ATOM 479 N VAL A 32 -5.134 3.825 2.866 1.00 0.00 N ATOM 480 CA VAL A 32 -5.141 3.981 1.379 1.00 0.00 C ATOM 481 C VAL A 32 -5.626 5.382 1.041 1.00 0.00 C ATOM 482 O VAL A 32 -5.387 5.894 -0.035 1.00 0.00 O ATOM 483 CB VAL A 32 -6.049 2.943 0.718 1.00 0.00 C ATOM 484 CG1 VAL A 32 -5.818 2.957 -0.793 1.00 0.00 C ATOM 485 CG2 VAL A 32 -5.710 1.560 1.274 1.00 0.00 C ATOM 0 H VAL A 32 -4.253 4.081 3.312 1.00 0.00 H new ATOM 0 HA VAL A 32 -4.130 3.827 1.001 1.00 0.00 H new ATOM 0 HB VAL A 32 -7.093 3.177 0.926 1.00 0.00 H new ATOM 0 HG11 VAL A 32 -6.464 2.218 -1.267 1.00 0.00 H new ATOM 0 HG12 VAL A 32 -6.049 3.947 -1.187 1.00 0.00 H new ATOM 0 HG13 VAL A 32 -4.776 2.716 -1.004 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -6.353 0.813 0.808 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -4.667 1.327 1.058 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -5.868 1.553 2.352 1.00 0.00 H new ATOM 495 N GLU A 33 -6.284 6.018 1.966 1.00 0.00 N ATOM 496 CA GLU A 33 -6.757 7.398 1.713 1.00 0.00 C ATOM 497 C GLU A 33 -5.679 8.374 2.187 1.00 0.00 C ATOM 498 O GLU A 33 -5.831 9.576 2.095 1.00 0.00 O ATOM 499 CB GLU A 33 -8.056 7.649 2.480 1.00 0.00 C ATOM 500 CG GLU A 33 -8.831 8.785 1.810 1.00 0.00 C ATOM 501 CD GLU A 33 -9.954 8.200 0.952 1.00 0.00 C ATOM 502 OE1 GLU A 33 -10.721 7.408 1.475 1.00 0.00 O ATOM 503 OE2 GLU A 33 -10.028 8.552 -0.213 1.00 0.00 O ATOM 0 H GLU A 33 -6.513 5.640 2.885 1.00 0.00 H new ATOM 0 HA GLU A 33 -6.946 7.539 0.649 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -8.661 6.743 2.498 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -7.836 7.906 3.516 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -9.246 9.452 2.566 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -8.160 9.382 1.192 1.00 0.00 H new ATOM 510 N GLN A 34 -4.587 7.861 2.693 1.00 0.00 N ATOM 511 CA GLN A 34 -3.498 8.751 3.171 1.00 0.00 C ATOM 512 C GLN A 34 -2.216 8.447 2.397 1.00 0.00 C ATOM 513 O GLN A 34 -1.348 9.287 2.264 1.00 0.00 O ATOM 514 CB GLN A 34 -3.261 8.517 4.665 1.00 0.00 C ATOM 515 CG GLN A 34 -2.961 7.036 4.909 1.00 0.00 C ATOM 516 CD GLN A 34 -1.603 6.897 5.597 1.00 0.00 C ATOM 517 OE1 GLN A 34 -1.551 6.798 6.897 1.00 0.00 O flip ATOM 518 NE2 GLN A 34 -0.578 6.877 4.945 1.00 0.00 N flip ATOM 0 H GLN A 34 -4.406 6.862 2.794 1.00 0.00 H new ATOM 0 HA GLN A 34 -3.783 9.791 3.009 1.00 0.00 H new ATOM 0 HB2 GLN A 34 -2.429 9.129 5.012 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -4.139 8.820 5.235 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -3.741 6.593 5.528 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -2.959 6.494 3.963 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -0.618 6.954 3.929 1.00 0.00 H new ATOM 0 HE22 GLN A 34 0.323 6.783 5.414 1.00 0.00 H new ATOM 527 N CYS A 35 -2.089 7.257 1.877 1.00 0.00 N ATOM 528 CA CYS A 35 -0.857 6.919 1.108 1.00 0.00 C ATOM 529 C CYS A 35 -0.864 7.687 -0.216 1.00 0.00 C ATOM 530 O CYS A 35 0.117 7.716 -0.935 1.00 0.00 O ATOM 531 CB CYS A 35 -0.811 5.417 0.831 1.00 0.00 C ATOM 532 SG CYS A 35 0.086 4.586 2.166 1.00 0.00 S ATOM 0 H CYS A 35 -2.779 6.509 1.950 1.00 0.00 H new ATOM 0 HA CYS A 35 0.021 7.198 1.690 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -1.823 5.019 0.755 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -0.321 5.227 -0.124 1.00 0.00 H new ATOM 537 N CYS A 36 -1.960 8.318 -0.539 1.00 0.00 N ATOM 538 CA CYS A 36 -2.026 9.096 -1.807 1.00 0.00 C ATOM 539 C CYS A 36 -1.642 10.547 -1.511 1.00 0.00 C ATOM 540 O CYS A 36 -1.346 11.318 -2.402 1.00 0.00 O ATOM 541 CB CYS A 36 -3.449 9.047 -2.368 1.00 0.00 C ATOM 542 SG CYS A 36 -3.521 10.000 -3.906 1.00 0.00 S ATOM 0 H CYS A 36 -2.812 8.328 0.021 1.00 0.00 H new ATOM 0 HA CYS A 36 -1.341 8.670 -2.540 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -3.744 8.014 -2.553 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -4.153 9.454 -1.642 1.00 0.00 H new ATOM 547 N THR A 37 -1.639 10.917 -0.259 1.00 0.00 N ATOM 548 CA THR A 37 -1.268 12.310 0.114 1.00 0.00 C ATOM 549 C THR A 37 -0.003 12.273 0.973 1.00 0.00 C ATOM 550 O THR A 37 0.864 13.115 0.857 1.00 0.00 O ATOM 551 CB THR A 37 -2.411 12.947 0.910 1.00 0.00 C ATOM 552 OG1 THR A 37 -2.267 12.623 2.286 1.00 0.00 O ATOM 553 CG2 THR A 37 -3.751 12.417 0.396 1.00 0.00 C ATOM 0 H THR A 37 -1.879 10.310 0.525 1.00 0.00 H new ATOM 0 HA THR A 37 -1.086 12.899 -0.785 1.00 0.00 H new ATOM 0 HB THR A 37 -2.380 14.030 0.787 1.00 0.00 H new ATOM 0 HG1 THR A 37 -2.997 13.032 2.796 1.00 0.00 H new ATOM 0 HG21 THR A 37 -4.564 12.871 0.963 1.00 0.00 H new ATOM 0 HG22 THR A 37 -3.861 12.668 -0.659 1.00 0.00 H new ATOM 0 HG23 THR A 37 -3.785 11.334 0.517 1.00 0.00 H new ATOM 561 N SER A 38 0.112 11.293 1.829 1.00 0.00 N ATOM 562 CA SER A 38 1.326 11.194 2.689 1.00 0.00 C ATOM 563 C SER A 38 2.461 10.563 1.879 1.00 0.00 C ATOM 564 O SER A 38 2.494 10.658 0.669 1.00 0.00 O ATOM 565 CB SER A 38 1.020 10.322 3.908 1.00 0.00 C ATOM 566 OG SER A 38 2.029 10.516 4.890 1.00 0.00 O ATOM 0 H SER A 38 -0.581 10.558 1.970 1.00 0.00 H new ATOM 0 HA SER A 38 1.622 12.188 3.024 1.00 0.00 H new ATOM 0 HB2 SER A 38 0.043 10.580 4.318 1.00 0.00 H new ATOM 0 HB3 SER A 38 0.977 9.272 3.617 1.00 0.00 H new ATOM 0 HG SER A 38 1.835 9.960 5.673 1.00 0.00 H new ATOM 572 N ILE A 39 3.392 9.918 2.529 1.00 0.00 N ATOM 573 CA ILE A 39 4.514 9.288 1.778 1.00 0.00 C ATOM 574 C ILE A 39 4.859 7.929 2.396 1.00 0.00 C ATOM 575 O ILE A 39 5.943 7.729 2.907 1.00 0.00 O ATOM 576 CB ILE A 39 5.742 10.197 1.831 1.00 0.00 C ATOM 577 CG1 ILE A 39 5.392 11.559 1.225 1.00 0.00 C ATOM 578 CG2 ILE A 39 6.882 9.561 1.033 1.00 0.00 C ATOM 579 CD1 ILE A 39 5.252 11.421 -0.293 1.00 0.00 C ATOM 0 H ILE A 39 3.424 9.801 3.542 1.00 0.00 H new ATOM 0 HA ILE A 39 4.211 9.144 0.741 1.00 0.00 H new ATOM 0 HB ILE A 39 6.054 10.329 2.867 1.00 0.00 H new ATOM 0 HG12 ILE A 39 4.462 11.932 1.654 1.00 0.00 H new ATOM 0 HG13 ILE A 39 6.168 12.286 1.465 1.00 0.00 H new ATOM 0 HG21 ILE A 39 7.758 10.209 1.070 1.00 0.00 H new ATOM 0 HG22 ILE A 39 7.130 8.590 1.463 1.00 0.00 H new ATOM 0 HG23 ILE A 39 6.572 9.430 -0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 39 5.003 12.390 -0.725 1.00 0.00 H new ATOM 0 HD12 ILE A 39 6.193 11.067 -0.714 1.00 0.00 H new ATOM 0 HD13 ILE A 39 4.461 10.707 -0.522 1.00 0.00 H new ATOM 591 N CYS A 40 3.952 6.992 2.343 1.00 0.00 N ATOM 592 CA CYS A 40 4.238 5.645 2.918 1.00 0.00 C ATOM 593 C CYS A 40 5.081 4.852 1.918 1.00 0.00 C ATOM 594 O CYS A 40 5.369 5.323 0.836 1.00 0.00 O ATOM 595 CB CYS A 40 2.922 4.910 3.172 1.00 0.00 C ATOM 596 SG CYS A 40 2.023 4.727 1.613 1.00 0.00 S ATOM 0 H CYS A 40 3.027 7.100 1.927 1.00 0.00 H new ATOM 0 HA CYS A 40 4.778 5.749 3.859 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.118 3.931 3.608 1.00 0.00 H new ATOM 0 HB3 CYS A 40 2.317 5.463 3.890 1.00 0.00 H new ATOM 601 N SER A 41 5.486 3.658 2.260 1.00 0.00 N ATOM 602 CA SER A 41 6.310 2.872 1.304 1.00 0.00 C ATOM 603 C SER A 41 6.138 1.367 1.557 1.00 0.00 C ATOM 604 O SER A 41 5.132 0.783 1.206 1.00 0.00 O ATOM 605 CB SER A 41 7.778 3.267 1.464 1.00 0.00 C ATOM 606 OG SER A 41 8.192 3.016 2.801 1.00 0.00 O ATOM 0 H SER A 41 5.284 3.200 3.149 1.00 0.00 H new ATOM 0 HA SER A 41 5.982 3.087 0.287 1.00 0.00 H new ATOM 0 HB2 SER A 41 8.396 2.700 0.768 1.00 0.00 H new ATOM 0 HB3 SER A 41 7.911 4.322 1.223 1.00 0.00 H new ATOM 0 HG SER A 41 9.134 3.267 2.905 1.00 0.00 H new ATOM 612 N LEU A 42 7.115 0.728 2.140 1.00 0.00 N ATOM 613 CA LEU A 42 7.012 -0.740 2.382 1.00 0.00 C ATOM 614 C LEU A 42 6.240 -1.027 3.671 1.00 0.00 C ATOM 615 O LEU A 42 5.148 -1.558 3.642 1.00 0.00 O ATOM 616 CB LEU A 42 8.419 -1.327 2.496 1.00 0.00 C ATOM 617 CG LEU A 42 8.353 -2.848 2.352 1.00 0.00 C ATOM 618 CD1 LEU A 42 9.287 -3.293 1.226 1.00 0.00 C ATOM 619 CD2 LEU A 42 8.789 -3.502 3.664 1.00 0.00 C ATOM 0 H LEU A 42 7.982 1.160 2.460 1.00 0.00 H new ATOM 0 HA LEU A 42 6.477 -1.196 1.549 1.00 0.00 H new ATOM 0 HB2 LEU A 42 9.063 -0.906 1.724 1.00 0.00 H new ATOM 0 HB3 LEU A 42 8.858 -1.061 3.458 1.00 0.00 H new ATOM 0 HG LEU A 42 7.332 -3.148 2.117 1.00 0.00 H new ATOM 0 HD11 LEU A 42 9.241 -4.377 1.122 1.00 0.00 H new ATOM 0 HD12 LEU A 42 8.978 -2.826 0.291 1.00 0.00 H new ATOM 0 HD13 LEU A 42 10.309 -2.994 1.461 1.00 0.00 H new ATOM 0 HD21 LEU A 42 8.743 -4.586 3.563 1.00 0.00 H new ATOM 0 HD22 LEU A 42 9.811 -3.203 3.898 1.00 0.00 H new ATOM 0 HD23 LEU A 42 8.125 -3.184 4.468 1.00 0.00 H new ATOM 631 N TYR A 43 6.813 -0.702 4.799 1.00 0.00 N ATOM 632 CA TYR A 43 6.135 -0.973 6.101 1.00 0.00 C ATOM 633 C TYR A 43 4.626 -0.735 5.980 1.00 0.00 C ATOM 634 O TYR A 43 3.829 -1.594 6.303 1.00 0.00 O ATOM 635 CB TYR A 43 6.714 -0.052 7.177 1.00 0.00 C ATOM 636 CG TYR A 43 8.075 -0.557 7.594 1.00 0.00 C ATOM 637 CD1 TYR A 43 8.181 -1.674 8.434 1.00 0.00 C ATOM 638 CD2 TYR A 43 9.232 0.090 7.140 1.00 0.00 C ATOM 639 CE1 TYR A 43 9.444 -2.144 8.819 1.00 0.00 C ATOM 640 CE2 TYR A 43 10.495 -0.379 7.525 1.00 0.00 C ATOM 641 CZ TYR A 43 10.601 -1.496 8.365 1.00 0.00 C ATOM 642 OH TYR A 43 11.844 -1.958 8.743 1.00 0.00 O ATOM 0 H TYR A 43 7.728 -0.257 4.875 1.00 0.00 H new ATOM 0 HA TYR A 43 6.304 -2.014 6.376 1.00 0.00 H new ATOM 0 HB2 TYR A 43 6.793 0.966 6.795 1.00 0.00 H new ATOM 0 HB3 TYR A 43 6.047 -0.018 8.039 1.00 0.00 H new ATOM 0 HD1 TYR A 43 7.289 -2.173 8.785 1.00 0.00 H new ATOM 0 HD2 TYR A 43 9.150 0.951 6.493 1.00 0.00 H new ATOM 0 HE1 TYR A 43 9.526 -3.005 9.465 1.00 0.00 H new ATOM 0 HE2 TYR A 43 11.386 0.120 7.175 1.00 0.00 H new ATOM 0 HH TYR A 43 12.538 -1.396 8.340 1.00 0.00 H new ATOM 652 N GLN A 44 4.222 0.418 5.521 1.00 0.00 N ATOM 653 CA GLN A 44 2.763 0.690 5.392 1.00 0.00 C ATOM 654 C GLN A 44 2.151 -0.272 4.374 1.00 0.00 C ATOM 655 O GLN A 44 1.117 -0.862 4.610 1.00 0.00 O ATOM 656 CB GLN A 44 2.545 2.132 4.931 1.00 0.00 C ATOM 657 CG GLN A 44 1.490 2.798 5.816 1.00 0.00 C ATOM 658 CD GLN A 44 1.975 4.187 6.238 1.00 0.00 C ATOM 659 OE1 GLN A 44 1.126 5.177 6.280 1.00 0.00 O flip ATOM 660 NE2 GLN A 44 3.140 4.372 6.533 1.00 0.00 N flip ATOM 0 H GLN A 44 4.836 1.179 5.231 1.00 0.00 H new ATOM 0 HA GLN A 44 2.283 0.546 6.360 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.482 2.687 4.983 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.223 2.147 3.890 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.547 2.880 5.276 1.00 0.00 H new ATOM 0 HG3 GLN A 44 1.300 2.185 6.697 1.00 0.00 H new ATOM 0 HE21 GLN A 44 3.804 3.598 6.500 1.00 0.00 H new ATOM 0 HE22 GLN A 44 3.454 5.301 6.813 1.00 0.00 H new ATOM 669 N LEU A 45 2.781 -0.437 3.244 1.00 0.00 N ATOM 670 CA LEU A 45 2.227 -1.365 2.215 1.00 0.00 C ATOM 671 C LEU A 45 2.239 -2.798 2.758 1.00 0.00 C ATOM 672 O LEU A 45 1.377 -3.598 2.445 1.00 0.00 O ATOM 673 CB LEU A 45 3.088 -1.297 0.942 1.00 0.00 C ATOM 674 CG LEU A 45 2.693 -0.111 0.031 1.00 0.00 C ATOM 675 CD1 LEU A 45 2.209 -0.651 -1.315 1.00 0.00 C ATOM 676 CD2 LEU A 45 1.578 0.743 0.655 1.00 0.00 C ATOM 0 H LEU A 45 3.652 0.028 2.988 1.00 0.00 H new ATOM 0 HA LEU A 45 1.204 -1.072 1.979 1.00 0.00 H new ATOM 0 HB2 LEU A 45 4.138 -1.205 1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 45 2.986 -2.229 0.386 1.00 0.00 H new ATOM 0 HG LEU A 45 3.573 0.520 -0.097 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.929 0.181 -1.961 1.00 0.00 H new ATOM 0 HD12 LEU A 45 3.008 -1.224 -1.786 1.00 0.00 H new ATOM 0 HD13 LEU A 45 1.344 -1.296 -1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 45 1.330 1.565 -0.017 1.00 0.00 H new ATOM 0 HD22 LEU A 45 0.694 0.126 0.815 1.00 0.00 H new ATOM 0 HD23 LEU A 45 1.918 1.144 1.610 1.00 0.00 H new ATOM 688 N GLU A 46 3.205 -3.129 3.571 1.00 0.00 N ATOM 689 CA GLU A 46 3.267 -4.511 4.128 1.00 0.00 C ATOM 690 C GLU A 46 2.218 -4.672 5.229 1.00 0.00 C ATOM 691 O GLU A 46 2.103 -5.716 5.841 1.00 0.00 O ATOM 692 CB GLU A 46 4.659 -4.760 4.712 1.00 0.00 C ATOM 693 CG GLU A 46 5.692 -4.761 3.584 1.00 0.00 C ATOM 694 CD GLU A 46 6.132 -6.198 3.298 1.00 0.00 C ATOM 695 OE1 GLU A 46 5.313 -6.964 2.817 1.00 0.00 O ATOM 696 OE2 GLU A 46 7.282 -6.508 3.563 1.00 0.00 O ATOM 0 H GLU A 46 3.952 -2.504 3.873 1.00 0.00 H new ATOM 0 HA GLU A 46 3.068 -5.230 3.333 1.00 0.00 H new ATOM 0 HB2 GLU A 46 4.902 -3.988 5.442 1.00 0.00 H new ATOM 0 HB3 GLU A 46 4.679 -5.714 5.239 1.00 0.00 H new ATOM 0 HG2 GLU A 46 5.266 -4.314 2.686 1.00 0.00 H new ATOM 0 HG3 GLU A 46 6.553 -4.154 3.864 1.00 0.00 H new ATOM 703 N ASN A 47 1.450 -3.650 5.488 1.00 0.00 N ATOM 704 CA ASN A 47 0.413 -3.751 6.550 1.00 0.00 C ATOM 705 C ASN A 47 -0.914 -4.188 5.931 1.00 0.00 C ATOM 706 O ASN A 47 -1.948 -4.137 6.566 1.00 0.00 O ATOM 707 CB ASN A 47 0.238 -2.387 7.219 1.00 0.00 C ATOM 708 CG ASN A 47 1.013 -2.364 8.538 1.00 0.00 C ATOM 709 OD1 ASN A 47 2.217 -2.524 8.550 1.00 0.00 O ATOM 710 ND2 ASN A 47 0.368 -2.172 9.654 1.00 0.00 N ATOM 0 H ASN A 47 1.496 -2.750 5.010 1.00 0.00 H new ATOM 0 HA ASN A 47 0.725 -4.485 7.293 1.00 0.00 H new ATOM 0 HB2 ASN A 47 0.598 -1.597 6.559 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -0.819 -2.192 7.402 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.874 -2.156 10.539 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -0.643 -2.038 9.642 1.00 0.00 H new ATOM 717 N TYR A 48 -0.899 -4.619 4.698 1.00 0.00 N ATOM 718 CA TYR A 48 -2.172 -5.056 4.057 1.00 0.00 C ATOM 719 C TYR A 48 -1.927 -6.338 3.259 1.00 0.00 C ATOM 720 O TYR A 48 -2.374 -6.477 2.138 1.00 0.00 O ATOM 721 CB TYR A 48 -2.686 -3.959 3.119 1.00 0.00 C ATOM 722 CG TYR A 48 -2.234 -2.607 3.616 1.00 0.00 C ATOM 723 CD1 TYR A 48 -2.595 -2.174 4.898 1.00 0.00 C ATOM 724 CD2 TYR A 48 -1.453 -1.786 2.792 1.00 0.00 C ATOM 725 CE1 TYR A 48 -2.173 -0.919 5.357 1.00 0.00 C ATOM 726 CE2 TYR A 48 -1.032 -0.531 3.251 1.00 0.00 C ATOM 727 CZ TYR A 48 -1.391 -0.098 4.533 1.00 0.00 C ATOM 728 OH TYR A 48 -0.975 1.138 4.985 1.00 0.00 O ATOM 0 H TYR A 48 -0.067 -4.687 4.111 1.00 0.00 H new ATOM 0 HA TYR A 48 -2.917 -5.244 4.830 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.314 -4.128 2.109 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -3.774 -3.992 3.068 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -3.198 -2.807 5.532 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -1.176 -2.120 1.803 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -2.450 -0.584 6.346 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -0.431 0.102 2.616 1.00 0.00 H new ATOM 0 HH TYR A 48 -0.569 1.042 5.872 1.00 0.00 H new ATOM 738 N CYS A 49 -1.224 -7.277 3.829 1.00 0.00 N ATOM 739 CA CYS A 49 -0.954 -8.552 3.106 1.00 0.00 C ATOM 740 C CYS A 49 -0.530 -9.628 4.107 1.00 0.00 C ATOM 741 O CYS A 49 -0.435 -9.385 5.294 1.00 0.00 O ATOM 742 CB CYS A 49 0.162 -8.334 2.079 1.00 0.00 C ATOM 743 SG CYS A 49 1.739 -8.093 2.934 1.00 0.00 S ATOM 0 H CYS A 49 -0.824 -7.217 4.765 1.00 0.00 H new ATOM 0 HA CYS A 49 -1.859 -8.875 2.591 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.227 -9.193 1.411 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.064 -7.465 1.461 1.00 0.00 H new ATOM 748 N ASN A 50 -0.276 -10.819 3.638 1.00 0.00 N ATOM 749 CA ASN A 50 0.139 -11.910 4.564 1.00 0.00 C ATOM 750 C ASN A 50 1.652 -12.111 4.468 1.00 0.00 C ATOM 751 O ASN A 50 2.227 -11.675 3.484 1.00 0.00 O ATOM 752 CB ASN A 50 -0.575 -13.207 4.173 1.00 0.00 C ATOM 753 CG ASN A 50 -1.083 -13.913 5.430 1.00 0.00 C ATOM 754 OD1 ASN A 50 -1.643 -13.287 6.310 1.00 0.00 O ATOM 755 ND2 ASN A 50 -0.911 -15.200 5.554 1.00 0.00 N ATOM 756 OXT ASN A 50 2.212 -12.695 5.382 1.00 0.00 O ATOM 0 H ASN A 50 -0.338 -11.083 2.655 1.00 0.00 H new ATOM 0 HA ASN A 50 -0.127 -11.642 5.587 1.00 0.00 H new ATOM 0 HB2 ASN A 50 -1.408 -12.988 3.505 1.00 0.00 H new ATOM 0 HB3 ASN A 50 0.107 -13.859 3.628 1.00 0.00 H new ATOM 0 HD21 ASN A 50 -1.246 -15.681 6.389 1.00 0.00 H new ATOM 0 HD22 ASN A 50 -0.442 -15.725 4.816 1.00 0.00 H new