USER MOD reduce.3.24.130724 H: found=0, std=0, add=334, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 333 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 12 SER OG : rot 170:sc= 0 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -1.15 K(o=-1.2,f=-2.1) USER MOD Single : A 8 THR OG1 : rot -78:sc= 0.319 USER MOD Single : A 9 SER OG : rot -103:sc= 0.783 USER MOD Single : A 15 GLN : amide:sc= 0.778 K(o=0.78,f=-5.2!) USER MOD Single : A 18 ASN :FLIP amide:sc= -0.189 F(o=-1.1,f=-0.19) USER MOD Single : A 19 TYR OH : rot -51:sc= -0.866 USER MOD Single : A 21 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 1 PHE N :NH3+ 148:sc= 0.0434 (180deg=0) USER MOD Single : B 3 ASN : amide:sc= -0.0832 K(o=-0.083,f=-0.92) USER MOD Single : B 4 GLN : amide:sc= -0.177 X(o=-0.18,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.2 K(o=-0.2,f=-0.89) USER MOD Single : B 9 SER OG : rot 180:sc= 0.068 USER MOD Single : B 10 HIS : no HE2:sc= 0.328 K(o=0.33,f=-1.4) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 2.577 -0.802 -4.475 1.00 25.00 N ATOM 11 CA ILE A 2 1.743 -1.238 -5.608 1.00 25.00 C ATOM 12 C ILE A 2 1.300 -2.683 -5.428 1.00 25.00 C ATOM 13 O ILE A 2 0.173 -3.038 -5.742 1.00 25.00 O ATOM 14 CB ILE A 2 2.515 -1.129 -6.967 1.00 25.00 C ATOM 15 CG1 ILE A 2 2.981 0.320 -7.191 1.00 25.00 C ATOM 16 CG2 ILE A 2 1.616 -1.595 -8.149 1.00 25.00 C ATOM 17 CD1 ILE A 2 3.804 0.521 -8.462 1.00 25.00 C ATOM 0 HA ILE A 2 0.875 -0.578 -5.631 1.00 25.00 H new ATOM 0 HB ILE A 2 3.388 -1.781 -6.924 1.00 25.00 H new ATOM 0 HG12 ILE A 2 2.107 0.969 -7.231 1.00 25.00 H new ATOM 0 HG13 ILE A 2 3.574 0.636 -6.333 1.00 25.00 H new ATOM 0 HG21 ILE A 2 2.171 -1.511 -9.083 1.00 25.00 H new ATOM 0 HG22 ILE A 2 1.320 -2.633 -7.994 1.00 25.00 H new ATOM 0 HG23 ILE A 2 0.726 -0.968 -8.198 1.00 25.00 H new ATOM 0 HD11 ILE A 2 4.093 1.569 -8.546 1.00 25.00 H new ATOM 0 HD12 ILE A 2 4.699 -0.100 -8.418 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.208 0.238 -9.330 1.00 25.00 H new ATOM 29 N VAL A 3 2.200 -3.520 -4.930 1.00 25.00 N ATOM 30 CA VAL A 3 1.979 -4.969 -4.866 1.00 25.00 C ATOM 31 C VAL A 3 0.640 -5.424 -4.300 1.00 25.00 C ATOM 32 O VAL A 3 -0.069 -6.158 -4.962 1.00 25.00 O ATOM 33 CB VAL A 3 3.134 -5.689 -4.113 1.00 25.00 C ATOM 34 CG1 VAL A 3 4.254 -6.033 -5.096 1.00 25.00 C ATOM 35 CG2 VAL A 3 3.699 -4.802 -2.970 1.00 25.00 C ATOM 0 H VAL A 3 3.102 -3.221 -4.559 1.00 25.00 H new ATOM 0 HA VAL A 3 1.961 -5.261 -5.916 1.00 25.00 H new ATOM 0 HB VAL A 3 2.735 -6.602 -3.672 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.062 -6.537 -4.565 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.866 -6.690 -5.875 1.00 25.00 H new ATOM 0 HG13 VAL A 3 4.634 -5.118 -5.550 1.00 25.00 H new ATOM 0 HG21 VAL A 3 4.505 -5.332 -2.462 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.084 -3.872 -3.388 1.00 25.00 H new ATOM 0 HG23 VAL A 3 2.906 -4.579 -2.257 1.00 25.00 H new ATOM 45 N GLU A 4 0.279 -4.994 -3.103 1.00 25.00 N ATOM 46 CA GLU A 4 -0.978 -5.417 -2.488 1.00 25.00 C ATOM 47 C GLU A 4 -2.169 -4.907 -3.299 1.00 25.00 C ATOM 48 O GLU A 4 -3.121 -5.633 -3.557 1.00 25.00 O ATOM 49 CB GLU A 4 -1.036 -4.874 -1.060 1.00 25.00 C ATOM 50 CG GLU A 4 -2.284 -5.250 -0.283 1.00 25.00 C ATOM 51 CD GLU A 4 -2.317 -4.557 1.066 1.00 25.00 C ATOM 52 OE1 GLU A 4 -1.397 -4.793 1.879 1.00 25.00 O ATOM 53 OE2 GLU A 4 -3.205 -3.701 1.278 1.00 25.00 O ATOM 0 H GLU A 4 0.834 -4.354 -2.535 1.00 25.00 H new ATOM 0 HA GLU A 4 -1.026 -6.506 -2.469 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.164 -5.234 -0.514 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.962 -3.787 -1.097 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -3.170 -4.977 -0.857 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.316 -6.330 -0.141 1.00 25.00 H new ATOM 60 N GLN A 5 -2.082 -3.655 -3.716 1.00 25.00 N ATOM 61 CA GLN A 5 -3.152 -2.986 -4.452 1.00 25.00 C ATOM 62 C GLN A 5 -3.425 -3.662 -5.799 1.00 25.00 C ATOM 63 O GLN A 5 -4.569 -3.776 -6.232 1.00 25.00 O ATOM 64 CB GLN A 5 -2.760 -1.510 -4.659 1.00 25.00 C ATOM 65 CG GLN A 5 -2.854 -0.651 -3.367 1.00 25.00 C ATOM 66 CD GLN A 5 -1.989 -1.169 -2.215 1.00 25.00 C ATOM 67 OE1 GLN A 5 -0.772 -1.322 -2.347 1.00 25.00 O ATOM 68 NE2 GLN A 5 -2.614 -1.471 -1.112 1.00 25.00 N ATOM 0 H GLN A 5 -1.264 -3.067 -3.555 1.00 25.00 H new ATOM 0 HA GLN A 5 -4.072 -3.053 -3.872 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.740 -1.464 -5.042 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -3.406 -1.075 -5.422 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.558 0.372 -3.600 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -3.893 -0.615 -3.041 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -3.622 -1.330 -1.042 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.095 -1.848 -0.319 1.00 25.00 H new ATOM 77 N CYS A 6 -2.369 -4.121 -6.445 1.00 25.00 N ATOM 78 CA CYS A 6 -2.481 -4.822 -7.719 1.00 25.00 C ATOM 79 C CYS A 6 -2.938 -6.265 -7.487 1.00 25.00 C ATOM 80 O CYS A 6 -3.698 -6.813 -8.273 1.00 25.00 O ATOM 81 CB CYS A 6 -1.122 -4.791 -8.419 1.00 25.00 C ATOM 82 SG CYS A 6 -1.113 -5.387 -10.140 1.00 25.00 S ATOM 0 H CYS A 6 -1.412 -4.021 -6.107 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.223 -4.331 -8.349 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -0.749 -3.767 -8.406 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -0.421 -5.393 -7.841 1.00 25.00 H new ATOM 87 N CYS A 7 -2.495 -6.862 -6.389 1.00 25.00 N ATOM 88 CA CYS A 7 -2.871 -8.237 -6.049 1.00 25.00 C ATOM 89 C CYS A 7 -4.372 -8.364 -5.806 1.00 25.00 C ATOM 90 O CYS A 7 -5.035 -9.214 -6.392 1.00 25.00 O ATOM 91 CB CYS A 7 -2.139 -8.689 -4.774 1.00 25.00 C ATOM 92 SG CYS A 7 -0.965 -10.060 -5.030 1.00 25.00 S ATOM 0 H CYS A 7 -1.873 -6.418 -5.714 1.00 25.00 H new ATOM 0 HA CYS A 7 -2.590 -8.865 -6.895 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -1.601 -7.838 -4.357 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -2.878 -8.993 -4.033 1.00 25.00 H new ATOM 97 N THR A 8 -4.906 -7.521 -4.934 1.00 25.00 N ATOM 98 CA THR A 8 -6.315 -7.601 -4.535 1.00 25.00 C ATOM 99 C THR A 8 -7.258 -7.018 -5.589 1.00 25.00 C ATOM 100 O THR A 8 -8.329 -6.500 -5.257 1.00 25.00 O ATOM 101 CB THR A 8 -6.549 -6.845 -3.202 1.00 25.00 C ATOM 102 OG1 THR A 8 -6.159 -5.477 -3.358 1.00 25.00 O ATOM 103 CG2 THR A 8 -5.721 -7.451 -2.070 1.00 25.00 C ATOM 0 H THR A 8 -4.386 -6.768 -4.484 1.00 25.00 H new ATOM 0 HA THR A 8 -6.537 -8.662 -4.419 1.00 25.00 H new ATOM 0 HB THR A 8 -7.607 -6.924 -2.952 1.00 25.00 H new ATOM 0 HG1 THR A 8 -5.183 -5.407 -3.302 1.00 25.00 H new ATOM 0 HG21 THR A 8 -5.906 -6.900 -1.148 1.00 25.00 H new ATOM 0 HG22 THR A 8 -6.003 -8.495 -1.931 1.00 25.00 H new ATOM 0 HG23 THR A 8 -4.662 -7.392 -2.322 1.00 25.00 H new ATOM 111 N SER A 9 -6.861 -7.077 -6.851 1.00 25.00 N ATOM 112 CA SER A 9 -7.674 -6.541 -7.930 1.00 25.00 C ATOM 113 C SER A 9 -7.297 -7.160 -9.271 1.00 25.00 C ATOM 114 O SER A 9 -6.376 -7.969 -9.376 1.00 25.00 O ATOM 115 CB SER A 9 -7.515 -5.015 -8.002 1.00 25.00 C ATOM 116 OG SER A 9 -6.216 -4.651 -8.438 1.00 25.00 O ATOM 0 H SER A 9 -5.979 -7.492 -7.153 1.00 25.00 H new ATOM 0 HA SER A 9 -8.714 -6.791 -7.720 1.00 25.00 H new ATOM 0 HB2 SER A 9 -8.258 -4.602 -8.684 1.00 25.00 H new ATOM 0 HB3 SER A 9 -7.706 -4.581 -7.021 1.00 25.00 H new ATOM 0 HG SER A 9 -5.683 -4.358 -7.669 1.00 25.00 H new ATOM 122 N ILE A 10 -8.008 -6.736 -10.303 1.00 25.00 N ATOM 123 CA ILE A 10 -7.720 -7.131 -11.681 1.00 25.00 C ATOM 124 C ILE A 10 -6.439 -6.417 -12.127 1.00 25.00 C ATOM 125 O ILE A 10 -5.708 -6.919 -12.975 1.00 25.00 O ATOM 126 CB ILE A 10 -8.917 -6.734 -12.611 1.00 25.00 C ATOM 127 CG1 ILE A 10 -10.209 -7.465 -12.184 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.610 -7.026 -14.084 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.202 -9.005 -12.376 1.00 25.00 C ATOM 0 H ILE A 10 -8.805 -6.106 -10.213 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.583 -8.211 -11.744 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.067 -5.660 -12.504 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -10.397 -7.249 -11.132 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -11.044 -7.050 -12.749 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -9.463 -6.737 -14.698 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.733 -6.458 -14.392 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.415 -8.091 -14.211 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.155 -9.417 -12.045 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.051 -9.240 -13.430 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -9.395 -9.441 -11.788 1.00 25.00 H new ATOM 141 N CYS A 11 -6.197 -5.252 -11.523 1.00 25.00 N ATOM 142 CA CYS A 11 -5.047 -4.379 -11.807 1.00 25.00 C ATOM 143 C CYS A 11 -5.119 -3.753 -13.213 1.00 25.00 C ATOM 144 O CYS A 11 -5.081 -4.434 -14.239 1.00 25.00 O ATOM 145 CB CYS A 11 -3.733 -5.138 -11.588 1.00 25.00 C ATOM 146 SG CYS A 11 -2.307 -4.097 -11.155 1.00 25.00 S ATOM 0 H CYS A 11 -6.811 -4.875 -10.801 1.00 25.00 H new ATOM 0 HA CYS A 11 -5.082 -3.547 -11.104 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.882 -5.871 -10.795 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -3.496 -5.693 -12.496 1.00 25.00 H new ATOM 151 N SER A 12 -5.293 -2.442 -13.259 1.00 25.00 N ATOM 152 CA SER A 12 -5.427 -1.738 -14.533 1.00 25.00 C ATOM 153 C SER A 12 -4.100 -1.745 -15.280 1.00 25.00 C ATOM 154 O SER A 12 -3.040 -1.861 -14.670 1.00 25.00 O ATOM 155 CB SER A 12 -5.874 -0.298 -14.295 1.00 25.00 C ATOM 156 OG SER A 12 -7.040 -0.255 -13.494 1.00 25.00 O ATOM 0 H SER A 12 -5.345 -1.842 -12.435 1.00 25.00 H new ATOM 0 HA SER A 12 -6.178 -2.250 -15.135 1.00 25.00 H new ATOM 0 HB2 SER A 12 -5.074 0.259 -13.809 1.00 25.00 H new ATOM 0 HB3 SER A 12 -6.067 0.189 -15.251 1.00 25.00 H new ATOM 0 HG SER A 12 -7.215 0.670 -13.221 1.00 25.00 H new ATOM 162 N LEU A 13 -4.157 -1.588 -16.594 1.00 25.00 N ATOM 163 CA LEU A 13 -2.950 -1.634 -17.420 1.00 25.00 C ATOM 164 C LEU A 13 -1.897 -0.626 -16.971 1.00 25.00 C ATOM 165 O LEU A 13 -0.743 -0.964 -16.861 1.00 25.00 O ATOM 166 CB LEU A 13 -3.309 -1.383 -18.889 1.00 25.00 C ATOM 167 CG LEU A 13 -2.147 -1.499 -19.895 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.566 -2.914 -19.938 1.00 25.00 C ATOM 169 CD2 LEU A 13 -2.639 -1.113 -21.283 1.00 25.00 C ATOM 0 H LEU A 13 -5.020 -1.428 -17.114 1.00 25.00 H new ATOM 0 HA LEU A 13 -2.521 -2.629 -17.304 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -4.087 -2.090 -19.179 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -3.738 -0.385 -18.973 1.00 25.00 H new ATOM 0 HG LEU A 13 -1.356 -0.823 -19.569 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -0.750 -2.950 -20.660 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.190 -3.183 -18.951 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -2.344 -3.618 -20.234 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.818 -1.195 -21.996 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -3.447 -1.781 -21.582 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -3.005 -0.086 -21.267 1.00 25.00 H new ATOM 181 N TYR A 14 -2.299 0.591 -16.652 1.00 25.00 N ATOM 182 CA TYR A 14 -1.332 1.599 -16.223 1.00 25.00 C ATOM 183 C TYR A 14 -0.753 1.304 -14.836 1.00 25.00 C ATOM 184 O TYR A 14 0.378 1.668 -14.542 1.00 25.00 O ATOM 185 CB TYR A 14 -1.973 2.987 -16.260 1.00 25.00 C ATOM 186 CG TYR A 14 -3.374 3.034 -15.683 1.00 25.00 C ATOM 187 CD1 TYR A 14 -3.583 3.232 -14.300 1.00 25.00 C ATOM 188 CD2 TYR A 14 -4.504 2.904 -16.519 1.00 25.00 C ATOM 189 CE1 TYR A 14 -4.898 3.290 -13.767 1.00 25.00 C ATOM 190 CE2 TYR A 14 -5.814 2.960 -15.986 1.00 25.00 C ATOM 191 CZ TYR A 14 -5.998 3.153 -14.616 1.00 25.00 C ATOM 192 OH TYR A 14 -7.270 3.192 -14.108 1.00 25.00 O ATOM 0 H TYR A 14 -3.269 0.907 -16.679 1.00 25.00 H new ATOM 0 HA TYR A 14 -0.496 1.569 -16.922 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -1.341 3.683 -15.709 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -2.004 3.334 -17.293 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -2.734 3.340 -13.641 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -4.367 2.760 -17.581 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -5.047 3.440 -12.708 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -6.669 2.854 -16.638 1.00 25.00 H new ATOM 0 HH TYR A 14 -7.917 3.082 -14.836 1.00 25.00 H new ATOM 202 N GLN A 15 -1.502 0.606 -13.989 1.00 25.00 N ATOM 203 CA GLN A 15 -0.999 0.231 -12.666 1.00 25.00 C ATOM 204 C GLN A 15 0.050 -0.856 -12.842 1.00 25.00 C ATOM 205 O GLN A 15 1.056 -0.886 -12.147 1.00 25.00 O ATOM 206 CB GLN A 15 -2.129 -0.292 -11.779 1.00 25.00 C ATOM 207 CG GLN A 15 -3.190 0.753 -11.466 1.00 25.00 C ATOM 208 CD GLN A 15 -4.302 0.202 -10.598 1.00 25.00 C ATOM 209 OE1 GLN A 15 -4.944 -0.777 -10.942 1.00 25.00 O ATOM 210 NE2 GLN A 15 -4.538 0.831 -9.480 1.00 25.00 N ATOM 0 H GLN A 15 -2.451 0.290 -14.189 1.00 25.00 H new ATOM 0 HA GLN A 15 -0.568 1.109 -12.185 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -2.602 -1.142 -12.271 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -1.706 -0.659 -10.844 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -2.725 1.600 -10.962 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -3.612 1.129 -12.398 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -3.980 1.646 -9.226 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -5.280 0.508 -8.860 1.00 25.00 H new ATOM 219 N LEU A 16 -0.192 -1.727 -13.811 1.00 25.00 N ATOM 220 CA LEU A 16 0.746 -2.781 -14.164 1.00 25.00 C ATOM 221 C LEU A 16 2.013 -2.164 -14.774 1.00 25.00 C ATOM 222 O LEU A 16 3.125 -2.491 -14.381 1.00 25.00 O ATOM 223 CB LEU A 16 0.058 -3.717 -15.161 1.00 25.00 C ATOM 224 CG LEU A 16 0.665 -5.073 -15.538 1.00 25.00 C ATOM 225 CD1 LEU A 16 -0.348 -5.734 -16.467 1.00 25.00 C ATOM 226 CD2 LEU A 16 2.010 -4.981 -16.233 1.00 25.00 C ATOM 0 H LEU A 16 -1.043 -1.723 -14.373 1.00 25.00 H new ATOM 0 HA LEU A 16 1.041 -3.346 -13.280 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -0.941 -3.914 -14.772 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -0.066 -3.157 -16.088 1.00 25.00 H new ATOM 0 HG LEU A 16 0.857 -5.641 -14.627 1.00 25.00 H new ATOM 0 HD11 LEU A 16 0.024 -6.711 -16.775 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -1.296 -5.856 -15.944 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.497 -5.108 -17.347 1.00 25.00 H new ATOM 0 HD21 LEU A 16 2.369 -5.984 -16.465 1.00 25.00 H new ATOM 0 HD22 LEU A 16 1.904 -4.411 -17.156 1.00 25.00 H new ATOM 0 HD23 LEU A 16 2.725 -4.482 -15.578 1.00 25.00 H new ATOM 238 N GLU A 17 1.838 -1.241 -15.706 1.00 25.00 N ATOM 239 CA GLU A 17 2.973 -0.576 -16.354 1.00 25.00 C ATOM 240 C GLU A 17 3.796 0.211 -15.337 1.00 25.00 C ATOM 241 O GLU A 17 5.012 0.291 -15.448 1.00 25.00 O ATOM 242 CB GLU A 17 2.472 0.357 -17.460 1.00 25.00 C ATOM 243 CG GLU A 17 1.933 -0.393 -18.683 1.00 25.00 C ATOM 244 CD GLU A 17 1.232 0.517 -19.694 1.00 25.00 C ATOM 245 OE1 GLU A 17 0.421 1.381 -19.275 1.00 25.00 O ATOM 246 OE2 GLU A 17 1.439 0.325 -20.916 1.00 25.00 O ATOM 0 H GLU A 17 0.924 -0.931 -16.035 1.00 25.00 H new ATOM 0 HA GLU A 17 3.613 -1.341 -16.793 1.00 25.00 H new ATOM 0 HB2 GLU A 17 1.686 0.997 -17.059 1.00 25.00 H new ATOM 0 HB3 GLU A 17 3.287 1.010 -17.772 1.00 25.00 H new ATOM 0 HG2 GLU A 17 2.758 -0.906 -19.178 1.00 25.00 H new ATOM 0 HG3 GLU A 17 1.234 -1.160 -18.350 1.00 25.00 H new ATOM 253 N ASN A 18 3.146 0.721 -14.296 1.00 25.00 N ATOM 254 CA ASN A 18 3.853 1.432 -13.223 1.00 25.00 C ATOM 255 C ASN A 18 4.866 0.558 -12.447 1.00 25.00 C ATOM 256 O ASN A 18 5.673 1.086 -11.688 1.00 25.00 O ATOM 257 CB ASN A 18 2.835 2.039 -12.247 1.00 25.00 C ATOM 258 CG ASN A 18 3.429 3.112 -11.350 1.00 25.00 C ATOM 259 OD1 ASN A 18 4.340 3.893 -11.874 1.00 25.00 O flip ATOM 260 ND2 ASN A 18 3.026 3.257 -10.202 1.00 25.00 N flip ATOM 0 H ASN A 18 2.136 0.659 -14.168 1.00 25.00 H new ATOM 0 HA ASN A 18 4.438 2.213 -13.709 1.00 25.00 H new ATOM 0 HB2 ASN A 18 2.008 2.466 -12.814 1.00 25.00 H new ATOM 0 HB3 ASN A 18 2.419 1.245 -11.626 1.00 25.00 H new ATOM 0 HD21 ASN A 18 2.315 2.629 -9.828 1.00 25.00 H new ATOM 0 HD22 ASN A 18 3.402 4.006 -9.620 1.00 25.00 H new ATOM 267 N TYR A 19 4.866 -0.753 -12.659 1.00 25.00 N ATOM 268 CA TYR A 19 5.901 -1.610 -12.058 1.00 25.00 C ATOM 269 C TYR A 19 7.242 -1.494 -12.793 1.00 25.00 C ATOM 270 O TYR A 19 8.288 -1.795 -12.211 1.00 25.00 O ATOM 271 CB TYR A 19 5.531 -3.091 -12.143 1.00 25.00 C ATOM 272 CG TYR A 19 4.608 -3.611 -11.073 1.00 25.00 C ATOM 273 CD1 TYR A 19 5.093 -3.902 -9.783 1.00 25.00 C ATOM 274 CD2 TYR A 19 3.261 -3.875 -11.353 1.00 25.00 C ATOM 275 CE1 TYR A 19 4.239 -4.461 -8.796 1.00 25.00 C ATOM 276 CE2 TYR A 19 2.410 -4.430 -10.374 1.00 25.00 C ATOM 277 CZ TYR A 19 2.906 -4.723 -9.109 1.00 25.00 C ATOM 278 OH TYR A 19 2.085 -5.274 -8.173 1.00 25.00 O ATOM 0 H TYR A 19 4.179 -1.246 -13.230 1.00 25.00 H new ATOM 0 HA TYR A 19 5.978 -1.270 -11.025 1.00 25.00 H new ATOM 0 HB2 TYR A 19 5.067 -3.273 -13.113 1.00 25.00 H new ATOM 0 HB3 TYR A 19 6.451 -3.675 -12.115 1.00 25.00 H new ATOM 0 HD1 TYR A 19 6.126 -3.698 -9.542 1.00 25.00 H new ATOM 0 HD2 TYR A 19 2.868 -3.650 -12.333 1.00 25.00 H new ATOM 0 HE1 TYR A 19 4.619 -4.682 -7.810 1.00 25.00 H new ATOM 0 HE2 TYR A 19 1.374 -4.627 -10.607 1.00 25.00 H new ATOM 0 HH TYR A 19 2.509 -6.073 -7.795 1.00 25.00 H new ATOM 288 N CYS A 20 7.199 -1.196 -14.088 1.00 25.00 N ATOM 289 CA CYS A 20 8.375 -1.335 -14.942 1.00 25.00 C ATOM 290 C CYS A 20 8.942 -0.009 -15.455 1.00 25.00 C ATOM 291 O CYS A 20 8.445 1.068 -15.138 1.00 25.00 O ATOM 292 CB CYS A 20 8.063 -2.309 -16.089 1.00 25.00 C ATOM 293 SG CYS A 20 6.716 -1.875 -17.232 1.00 25.00 S ATOM 0 H CYS A 20 6.365 -0.858 -14.568 1.00 25.00 H new ATOM 0 HA CYS A 20 9.172 -1.744 -14.322 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.972 -2.436 -16.677 1.00 25.00 H new ATOM 0 HB3 CYS A 20 7.829 -3.279 -15.650 1.00 25.00 H new ATOM 298 N ASN A 21 10.056 -0.120 -16.170 1.00 25.00 N ATOM 299 CA ASN A 21 10.842 1.030 -16.632 1.00 25.00 C ATOM 300 C ASN A 21 10.748 1.128 -18.145 1.00 25.00 C ATOM 301 O ASN A 21 10.938 2.228 -18.693 1.00 25.00 O ATOM 302 CB ASN A 21 12.323 0.845 -16.253 1.00 25.00 C ATOM 303 CG ASN A 21 12.529 0.632 -14.774 1.00 25.00 C ATOM 304 OD1 ASN A 21 12.667 1.567 -14.010 1.00 25.00 O ATOM 305 ND2 ASN A 21 12.599 -0.610 -14.375 1.00 25.00 N ATOM 306 OXT ASN A 21 10.627 0.047 -18.761 1.00 25.00 O ATOM 0 H ASN A 21 10.447 -1.019 -16.451 1.00 25.00 H new ATOM 0 HA ASN A 21 10.450 1.933 -16.164 1.00 25.00 H new ATOM 0 HB2 ASN A 21 12.728 -0.008 -16.798 1.00 25.00 H new ATOM 0 HB3 ASN A 21 12.886 1.723 -16.570 1.00 25.00 H new ATOM 0 HD21 ASN A 21 12.775 -0.821 -13.393 1.00 25.00 H new ATOM 0 HD22 ASN A 21 12.478 -1.369 -15.046 1.00 25.00 H new ATOM 314 N PHE B 1 -2.204 -7.636 -23.079 1.00 25.00 N ATOM 315 CA PHE B 1 -2.731 -7.892 -21.706 1.00 25.00 C ATOM 316 C PHE B 1 -4.171 -8.374 -21.770 1.00 25.00 C ATOM 317 O PHE B 1 -4.900 -7.972 -22.664 1.00 25.00 O ATOM 318 CB PHE B 1 -2.665 -6.609 -20.881 1.00 25.00 C ATOM 319 CG PHE B 1 -2.956 -6.820 -19.425 1.00 25.00 C ATOM 320 CD1 PHE B 1 -2.374 -7.902 -18.731 1.00 25.00 C ATOM 321 CD2 PHE B 1 -3.811 -5.947 -18.730 1.00 25.00 C ATOM 322 CE1 PHE B 1 -2.651 -8.119 -17.379 1.00 25.00 C ATOM 323 CE2 PHE B 1 -4.082 -6.151 -17.359 1.00 25.00 C ATOM 324 CZ PHE B 1 -3.501 -7.247 -16.687 1.00 25.00 C ATOM 0 H1 PHE B 1 -1.516 -6.857 -23.047 1.00 25.00 H new ATOM 0 H2 PHE B 1 -1.739 -8.494 -23.438 1.00 25.00 H new ATOM 0 H3 PHE B 1 -2.990 -7.379 -23.710 1.00 25.00 H new ATOM 0 HA PHE B 1 -2.119 -8.663 -21.238 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -1.673 -6.170 -20.985 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -3.377 -5.889 -21.285 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -1.705 -8.571 -19.252 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.264 -5.115 -19.248 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -2.209 -8.961 -16.867 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -4.731 -5.471 -16.827 1.00 25.00 H new ATOM 0 HZ PHE B 1 -3.711 -7.413 -15.641 1.00 25.00 H new ATOM 336 N VAL B 2 -4.584 -9.218 -20.827 1.00 25.00 N ATOM 337 CA VAL B 2 -5.965 -9.698 -20.741 1.00 25.00 C ATOM 338 C VAL B 2 -6.334 -9.573 -19.266 1.00 25.00 C ATOM 339 O VAL B 2 -5.495 -9.821 -18.408 1.00 25.00 O ATOM 340 CB VAL B 2 -6.097 -11.187 -21.216 1.00 25.00 C ATOM 341 CG1 VAL B 2 -7.552 -11.686 -21.084 1.00 25.00 C ATOM 342 CG2 VAL B 2 -5.647 -11.323 -22.684 1.00 25.00 C ATOM 0 H VAL B 2 -3.972 -9.589 -20.100 1.00 25.00 H new ATOM 0 HA VAL B 2 -6.625 -9.121 -21.389 1.00 25.00 H new ATOM 0 HB VAL B 2 -5.456 -11.796 -20.578 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -7.614 -12.721 -21.420 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -7.865 -11.624 -20.042 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -8.206 -11.066 -21.697 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -5.744 -12.362 -23.000 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -6.272 -10.692 -23.316 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -4.606 -11.012 -22.776 1.00 25.00 H new ATOM 352 N ASN B 3 -7.553 -9.142 -18.975 1.00 25.00 N ATOM 353 CA ASN B 3 -7.999 -8.940 -17.592 1.00 25.00 C ATOM 354 C ASN B 3 -7.999 -10.271 -16.810 1.00 25.00 C ATOM 355 O ASN B 3 -8.551 -11.269 -17.271 1.00 25.00 O ATOM 356 CB ASN B 3 -9.394 -8.275 -17.596 1.00 25.00 C ATOM 357 CG ASN B 3 -10.491 -9.187 -17.085 1.00 25.00 C ATOM 358 OD1 ASN B 3 -10.749 -9.248 -15.903 1.00 25.00 O ATOM 359 ND2 ASN B 3 -11.173 -9.848 -17.983 1.00 25.00 N ATOM 0 H ASN B 3 -8.259 -8.923 -19.678 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.301 -8.276 -17.081 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -9.362 -7.375 -16.981 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -9.636 -7.959 -18.611 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -11.953 -10.440 -17.697 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -10.926 -9.771 -18.970 1.00 25.00 H new ATOM 366 N GLN B 4 -7.346 -10.270 -15.653 1.00 25.00 N ATOM 367 CA GLN B 4 -7.228 -11.455 -14.801 1.00 25.00 C ATOM 368 C GLN B 4 -6.827 -10.933 -13.421 1.00 25.00 C ATOM 369 O GLN B 4 -6.183 -9.899 -13.345 1.00 25.00 O ATOM 370 CB GLN B 4 -6.140 -12.386 -15.375 1.00 25.00 C ATOM 371 CG GLN B 4 -5.974 -13.712 -14.647 1.00 25.00 C ATOM 372 CD GLN B 4 -5.347 -14.777 -15.524 1.00 25.00 C ATOM 373 OE1 GLN B 4 -6.034 -15.629 -16.057 1.00 25.00 O ATOM 374 NE2 GLN B 4 -4.052 -14.725 -15.688 1.00 25.00 N ATOM 0 H GLN B 4 -6.880 -9.445 -15.275 1.00 25.00 H new ATOM 0 HA GLN B 4 -8.155 -12.027 -14.747 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -6.373 -12.590 -16.420 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -5.186 -11.858 -15.358 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -5.355 -13.563 -13.762 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -6.948 -14.058 -14.300 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -3.508 -13.996 -15.225 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -3.585 -15.413 -16.279 1.00 25.00 H new ATOM 383 N HIS B 5 -7.189 -11.618 -12.343 1.00 25.00 N ATOM 384 CA HIS B 5 -6.720 -11.215 -11.013 1.00 25.00 C ATOM 385 C HIS B 5 -5.257 -11.610 -10.951 1.00 25.00 C ATOM 386 O HIS B 5 -4.920 -12.772 -11.187 1.00 25.00 O ATOM 387 CB HIS B 5 -7.508 -11.914 -9.901 1.00 25.00 C ATOM 388 CG HIS B 5 -8.375 -10.984 -9.111 1.00 25.00 C ATOM 389 ND1 HIS B 5 -9.628 -10.580 -9.494 1.00 25.00 N ATOM 390 CD2 HIS B 5 -8.145 -10.342 -7.926 1.00 25.00 C ATOM 391 CE1 HIS B 5 -10.091 -9.736 -8.582 1.00 25.00 C ATOM 392 NE2 HIS B 5 -9.234 -9.562 -7.596 1.00 25.00 N ATOM 0 H HIS B 5 -7.793 -12.440 -12.356 1.00 25.00 H new ATOM 0 HA HIS B 5 -6.861 -10.145 -10.862 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -8.131 -12.693 -10.342 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -6.809 -12.408 -9.226 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -7.245 -10.432 -7.336 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -11.054 -9.250 -8.640 1.00 25.00 H new ATOM 0 HE2 HIS B 5 -9.351 -8.977 -6.768 1.00 25.00 H new ATOM 400 N LEU B 6 -4.379 -10.641 -10.742 1.00 25.00 N ATOM 401 CA LEU B 6 -2.949 -10.893 -10.908 1.00 25.00 C ATOM 402 C LEU B 6 -2.242 -11.531 -9.723 1.00 25.00 C ATOM 403 O LEU B 6 -1.130 -12.012 -9.871 1.00 25.00 O ATOM 404 CB LEU B 6 -2.216 -9.607 -11.299 1.00 25.00 C ATOM 405 CG LEU B 6 -2.636 -8.968 -12.639 1.00 25.00 C ATOM 406 CD1 LEU B 6 -1.626 -7.883 -13.001 1.00 25.00 C ATOM 407 CD2 LEU B 6 -2.707 -9.994 -13.787 1.00 25.00 C ATOM 0 H LEU B 6 -4.620 -9.690 -10.463 1.00 25.00 H new ATOM 0 HA LEU B 6 -2.906 -11.635 -11.706 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -2.365 -8.873 -10.507 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -1.148 -9.820 -11.340 1.00 25.00 H new ATOM 0 HG LEU B 6 -3.636 -8.553 -12.511 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -1.910 -7.422 -13.947 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -1.610 -7.125 -12.218 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -0.635 -8.326 -13.097 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -3.007 -9.491 -14.706 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -1.728 -10.452 -13.927 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -3.437 -10.766 -13.541 1.00 25.00 H new ATOM 419 N CYS B 7 -2.863 -11.561 -8.554 1.00 25.00 N ATOM 420 CA CYS B 7 -2.194 -12.144 -7.394 1.00 25.00 C ATOM 421 C CYS B 7 -1.862 -13.622 -7.622 1.00 25.00 C ATOM 422 O CYS B 7 -2.754 -14.443 -7.847 1.00 25.00 O ATOM 423 CB CYS B 7 -3.052 -11.985 -6.142 1.00 25.00 C ATOM 424 SG CYS B 7 -2.062 -11.728 -4.630 1.00 25.00 S ATOM 0 H CYS B 7 -3.802 -11.201 -8.381 1.00 25.00 H new ATOM 0 HA CYS B 7 -1.257 -11.606 -7.251 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -3.728 -11.140 -6.276 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -3.672 -12.873 -6.018 1.00 25.00 H new ATOM 429 N GLY B 8 -0.572 -13.935 -7.599 1.00 25.00 N ATOM 430 CA GLY B 8 -0.101 -15.278 -7.892 1.00 25.00 C ATOM 431 C GLY B 8 0.823 -15.234 -9.095 1.00 25.00 C ATOM 432 O GLY B 8 1.377 -14.183 -9.413 1.00 25.00 O ATOM 0 H GLY B 8 0.169 -13.270 -7.379 1.00 25.00 H new ATOM 0 HA2 GLY B 8 0.425 -15.687 -7.030 1.00 25.00 H new ATOM 0 HA3 GLY B 8 -0.946 -15.937 -8.092 1.00 25.00 H new ATOM 436 N SER B 9 0.974 -16.360 -9.776 1.00 25.00 N ATOM 437 CA SER B 9 1.838 -16.459 -10.956 1.00 25.00 C ATOM 438 C SER B 9 1.419 -15.514 -12.078 1.00 25.00 C ATOM 439 O SER B 9 2.240 -15.090 -12.889 1.00 25.00 O ATOM 440 CB SER B 9 1.783 -17.888 -11.480 1.00 25.00 C ATOM 441 OG SER B 9 1.606 -18.787 -10.395 1.00 25.00 O ATOM 0 H SER B 9 0.505 -17.232 -9.532 1.00 25.00 H new ATOM 0 HA SER B 9 2.845 -16.178 -10.649 1.00 25.00 H new ATOM 0 HB2 SER B 9 0.963 -17.994 -12.191 1.00 25.00 H new ATOM 0 HB3 SER B 9 2.702 -18.125 -12.016 1.00 25.00 H new ATOM 0 HG SER B 9 1.569 -19.706 -10.734 1.00 25.00 H new ATOM 447 N HIS B 10 0.142 -15.161 -12.094 1.00 25.00 N ATOM 448 CA HIS B 10 -0.419 -14.290 -13.125 1.00 25.00 C ATOM 449 C HIS B 10 0.266 -12.928 -13.189 1.00 25.00 C ATOM 450 O HIS B 10 0.296 -12.308 -14.238 1.00 25.00 O ATOM 451 CB HIS B 10 -1.903 -14.066 -12.851 1.00 25.00 C ATOM 452 CG HIS B 10 -2.688 -15.329 -12.692 1.00 25.00 C ATOM 453 ND1 HIS B 10 -3.802 -15.441 -11.902 1.00 25.00 N ATOM 454 CD2 HIS B 10 -2.518 -16.569 -13.239 1.00 25.00 C ATOM 455 CE1 HIS B 10 -4.250 -16.688 -11.980 1.00 25.00 C ATOM 456 NE2 HIS B 10 -3.500 -17.423 -12.776 1.00 25.00 N ATOM 0 H HIS B 10 -0.536 -15.468 -11.396 1.00 25.00 H new ATOM 0 HA HIS B 10 -0.261 -14.792 -14.079 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -2.009 -13.468 -11.946 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -2.330 -13.485 -13.669 1.00 25.00 H new ATOM 0 HD1 HIS B 10 -4.217 -14.692 -11.347 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -1.734 -16.841 -13.930 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.121 -17.054 -11.456 1.00 25.00 H new ATOM 464 N LEU B 11 0.815 -12.463 -12.072 1.00 25.00 N ATOM 465 CA LEU B 11 1.500 -11.171 -12.057 1.00 25.00 C ATOM 466 C LEU B 11 2.744 -11.225 -12.921 1.00 25.00 C ATOM 467 O LEU B 11 3.058 -10.277 -13.631 1.00 25.00 O ATOM 468 CB LEU B 11 1.899 -10.790 -10.630 1.00 25.00 C ATOM 469 CG LEU B 11 2.299 -9.317 -10.460 1.00 25.00 C ATOM 470 CD1 LEU B 11 1.579 -8.720 -9.249 1.00 25.00 C ATOM 471 CD2 LEU B 11 3.811 -9.169 -10.295 1.00 25.00 C ATOM 0 H LEU B 11 0.801 -12.951 -11.176 1.00 25.00 H new ATOM 0 HA LEU B 11 0.814 -10.421 -12.451 1.00 25.00 H new ATOM 0 HB2 LEU B 11 1.066 -11.008 -9.961 1.00 25.00 H new ATOM 0 HB3 LEU B 11 2.732 -11.419 -10.317 1.00 25.00 H new ATOM 0 HG LEU B 11 2.004 -8.778 -11.360 1.00 25.00 H new ATOM 0 HD11 LEU B 11 1.867 -7.675 -9.133 1.00 25.00 H new ATOM 0 HD12 LEU B 11 0.501 -8.785 -9.398 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.856 -9.274 -8.352 1.00 25.00 H new ATOM 0 HD21 LEU B 11 4.063 -8.115 -10.177 1.00 25.00 H new ATOM 0 HD22 LEU B 11 4.137 -9.721 -9.413 1.00 25.00 H new ATOM 0 HD23 LEU B 11 4.314 -9.565 -11.177 1.00 25.00 H new ATOM 483 N VAL B 12 3.451 -12.344 -12.869 1.00 25.00 N ATOM 484 CA VAL B 12 4.690 -12.498 -13.617 1.00 25.00 C ATOM 485 C VAL B 12 4.350 -12.552 -15.100 1.00 25.00 C ATOM 486 O VAL B 12 5.010 -11.923 -15.924 1.00 25.00 O ATOM 487 CB VAL B 12 5.454 -13.793 -13.191 1.00 25.00 C ATOM 488 CG1 VAL B 12 6.795 -13.903 -13.925 1.00 25.00 C ATOM 489 CG2 VAL B 12 5.685 -13.801 -11.666 1.00 25.00 C ATOM 0 H VAL B 12 3.188 -13.160 -12.316 1.00 25.00 H new ATOM 0 HA VAL B 12 5.344 -11.651 -13.408 1.00 25.00 H new ATOM 0 HB VAL B 12 4.841 -14.653 -13.462 1.00 25.00 H new ATOM 0 HG11 VAL B 12 7.308 -14.812 -13.612 1.00 25.00 H new ATOM 0 HG12 VAL B 12 6.619 -13.938 -15.000 1.00 25.00 H new ATOM 0 HG13 VAL B 12 7.413 -13.037 -13.686 1.00 25.00 H new ATOM 0 HG21 VAL B 12 6.218 -14.709 -11.384 1.00 25.00 H new ATOM 0 HG22 VAL B 12 6.276 -12.930 -11.383 1.00 25.00 H new ATOM 0 HG23 VAL B 12 4.724 -13.770 -11.152 1.00 25.00 H new ATOM 499 N GLU B 13 3.284 -13.272 -15.422 1.00 25.00 N ATOM 500 CA GLU B 13 2.825 -13.385 -16.802 1.00 25.00 C ATOM 501 C GLU B 13 2.396 -12.022 -17.331 1.00 25.00 C ATOM 502 O GLU B 13 2.734 -11.652 -18.440 1.00 25.00 O ATOM 503 CB GLU B 13 1.644 -14.348 -16.887 1.00 25.00 C ATOM 504 CG GLU B 13 1.982 -15.773 -16.483 1.00 25.00 C ATOM 505 CD GLU B 13 0.765 -16.677 -16.542 1.00 25.00 C ATOM 506 OE1 GLU B 13 -0.138 -16.523 -15.686 1.00 25.00 O ATOM 507 OE2 GLU B 13 0.695 -17.526 -17.453 1.00 25.00 O ATOM 0 H GLU B 13 2.720 -13.787 -14.747 1.00 25.00 H new ATOM 0 HA GLU B 13 3.649 -13.764 -17.406 1.00 25.00 H new ATOM 0 HB2 GLU B 13 0.841 -13.980 -16.248 1.00 25.00 H new ATOM 0 HB3 GLU B 13 1.263 -14.351 -17.908 1.00 25.00 H new ATOM 0 HG2 GLU B 13 2.758 -16.164 -17.142 1.00 25.00 H new ATOM 0 HG3 GLU B 13 2.390 -15.778 -15.472 1.00 25.00 H new ATOM 514 N ALA B 14 1.671 -11.264 -16.522 1.00 25.00 N ATOM 515 CA ALA B 14 1.208 -9.945 -16.916 1.00 25.00 C ATOM 516 C ALA B 14 2.393 -9.017 -17.186 1.00 25.00 C ATOM 517 O ALA B 14 2.445 -8.347 -18.213 1.00 25.00 O ATOM 518 CB ALA B 14 0.329 -9.381 -15.829 1.00 25.00 C ATOM 0 H ALA B 14 1.390 -11.544 -15.582 1.00 25.00 H new ATOM 0 HA ALA B 14 0.631 -10.027 -17.837 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -0.021 -8.391 -16.121 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -0.527 -10.038 -15.676 1.00 25.00 H new ATOM 0 HB3 ALA B 14 0.899 -9.306 -14.903 1.00 25.00 H new ATOM 524 N LEU B 15 3.350 -8.999 -16.273 1.00 25.00 N ATOM 525 CA LEU B 15 4.527 -8.157 -16.425 1.00 25.00 C ATOM 526 C LEU B 15 5.262 -8.513 -17.708 1.00 25.00 C ATOM 527 O LEU B 15 5.658 -7.631 -18.461 1.00 25.00 O ATOM 528 CB LEU B 15 5.460 -8.352 -15.229 1.00 25.00 C ATOM 529 CG LEU B 15 5.491 -7.265 -14.146 1.00 25.00 C ATOM 530 CD1 LEU B 15 6.082 -5.969 -14.716 1.00 25.00 C ATOM 531 CD2 LEU B 15 4.124 -6.993 -13.527 1.00 25.00 C ATOM 0 H LEU B 15 3.336 -9.557 -15.419 1.00 25.00 H new ATOM 0 HA LEU B 15 4.212 -7.115 -16.473 1.00 25.00 H new ATOM 0 HB2 LEU B 15 5.192 -9.293 -14.748 1.00 25.00 H new ATOM 0 HB3 LEU B 15 6.473 -8.468 -15.613 1.00 25.00 H new ATOM 0 HG LEU B 15 6.126 -7.641 -13.344 1.00 25.00 H new ATOM 0 HD11 LEU B 15 6.099 -5.205 -13.939 1.00 25.00 H new ATOM 0 HD12 LEU B 15 7.098 -6.155 -15.065 1.00 25.00 H new ATOM 0 HD13 LEU B 15 5.469 -5.625 -15.550 1.00 25.00 H new ATOM 0 HD21 LEU B 15 4.216 -6.215 -12.769 1.00 25.00 H new ATOM 0 HD22 LEU B 15 3.432 -6.664 -14.303 1.00 25.00 H new ATOM 0 HD23 LEU B 15 3.745 -7.905 -13.066 1.00 25.00 H new ATOM 543 N TYR B 16 5.391 -9.803 -17.976 1.00 25.00 N ATOM 544 CA TYR B 16 6.044 -10.275 -19.193 1.00 25.00 C ATOM 545 C TYR B 16 5.265 -9.900 -20.461 1.00 25.00 C ATOM 546 O TYR B 16 5.846 -9.510 -21.468 1.00 25.00 O ATOM 547 CB TYR B 16 6.203 -11.793 -19.126 1.00 25.00 C ATOM 548 CG TYR B 16 6.999 -12.357 -20.274 1.00 25.00 C ATOM 549 CD1 TYR B 16 8.406 -12.419 -20.215 1.00 25.00 C ATOM 550 CD2 TYR B 16 6.353 -12.849 -21.428 1.00 25.00 C ATOM 551 CE1 TYR B 16 9.155 -12.964 -21.293 1.00 25.00 C ATOM 552 CE2 TYR B 16 7.102 -13.386 -22.513 1.00 25.00 C ATOM 553 CZ TYR B 16 8.497 -13.439 -22.428 1.00 25.00 C ATOM 554 OH TYR B 16 9.226 -13.966 -23.463 1.00 25.00 O ATOM 0 H TYR B 16 5.051 -10.547 -17.366 1.00 25.00 H new ATOM 0 HA TYR B 16 7.017 -9.788 -19.252 1.00 25.00 H new ATOM 0 HB2 TYR B 16 6.691 -12.060 -18.188 1.00 25.00 H new ATOM 0 HB3 TYR B 16 5.216 -12.255 -19.115 1.00 25.00 H new ATOM 0 HD1 TYR B 16 8.921 -12.048 -19.341 1.00 25.00 H new ATOM 0 HD2 TYR B 16 5.275 -12.818 -21.489 1.00 25.00 H new ATOM 0 HE1 TYR B 16 10.232 -13.010 -21.234 1.00 25.00 H new ATOM 0 HE2 TYR B 16 6.597 -13.750 -23.395 1.00 25.00 H new ATOM 0 HH TYR B 16 8.620 -14.253 -24.177 1.00 25.00 H new ATOM 564 N LEU B 17 3.947 -10.026 -20.420 1.00 25.00 N ATOM 565 CA LEU B 17 3.111 -9.740 -21.588 1.00 25.00 C ATOM 566 C LEU B 17 3.012 -8.252 -21.880 1.00 25.00 C ATOM 567 O LEU B 17 2.697 -7.867 -23.006 1.00 25.00 O ATOM 568 CB LEU B 17 1.696 -10.297 -21.383 1.00 25.00 C ATOM 569 CG LEU B 17 1.582 -11.827 -21.442 1.00 25.00 C ATOM 570 CD1 LEU B 17 0.211 -12.257 -20.913 1.00 25.00 C ATOM 571 CD2 LEU B 17 1.776 -12.354 -22.872 1.00 25.00 C ATOM 0 H LEU B 17 3.429 -10.324 -19.594 1.00 25.00 H new ATOM 0 HA LEU B 17 3.590 -10.225 -22.439 1.00 25.00 H new ATOM 0 HB2 LEU B 17 1.326 -9.958 -20.416 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.041 -9.870 -22.142 1.00 25.00 H new ATOM 0 HG LEU B 17 2.371 -12.250 -20.821 1.00 25.00 H new ATOM 0 HD11 LEU B 17 0.129 -13.343 -20.955 1.00 25.00 H new ATOM 0 HD12 LEU B 17 0.098 -11.924 -19.881 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -0.572 -11.811 -21.526 1.00 25.00 H new ATOM 0 HD21 LEU B 17 1.689 -13.440 -22.874 1.00 25.00 H new ATOM 0 HD22 LEU B 17 1.014 -11.927 -23.524 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.764 -12.069 -23.234 1.00 25.00 H new ATOM 583 N VAL B 18 3.218 -7.422 -20.868 1.00 25.00 N ATOM 584 CA VAL B 18 3.096 -5.972 -21.039 1.00 25.00 C ATOM 585 C VAL B 18 4.444 -5.245 -21.171 1.00 25.00 C ATOM 586 O VAL B 18 4.638 -4.511 -22.134 1.00 25.00 O ATOM 587 CB VAL B 18 2.260 -5.372 -19.889 1.00 25.00 C ATOM 588 CG1 VAL B 18 2.089 -3.866 -20.049 1.00 25.00 C ATOM 589 CG2 VAL B 18 0.872 -6.050 -19.860 1.00 25.00 C ATOM 0 H VAL B 18 3.469 -7.719 -19.925 1.00 25.00 H new ATOM 0 HA VAL B 18 2.584 -5.815 -21.988 1.00 25.00 H new ATOM 0 HB VAL B 18 2.788 -5.553 -18.953 1.00 25.00 H new ATOM 0 HG11 VAL B 18 1.495 -3.477 -19.222 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.068 -3.387 -20.050 1.00 25.00 H new ATOM 0 HG13 VAL B 18 1.581 -3.655 -20.990 1.00 25.00 H new ATOM 0 HG21 VAL B 18 0.278 -5.629 -19.049 1.00 25.00 H new ATOM 0 HG22 VAL B 18 0.363 -5.879 -20.809 1.00 25.00 H new ATOM 0 HG23 VAL B 18 0.994 -7.122 -19.702 1.00 25.00 H new ATOM 599 N CYS B 19 5.375 -5.438 -20.241 1.00 25.00 N ATOM 600 CA CYS B 19 6.672 -4.733 -20.311 1.00 25.00 C ATOM 601 C CYS B 19 7.709 -5.544 -21.107 1.00 25.00 C ATOM 602 O CYS B 19 8.798 -5.053 -21.418 1.00 25.00 O ATOM 603 CB CYS B 19 7.211 -4.417 -18.900 1.00 25.00 C ATOM 604 SG CYS B 19 5.960 -3.691 -17.781 1.00 25.00 S ATOM 0 H CYS B 19 5.269 -6.062 -19.441 1.00 25.00 H new ATOM 0 HA CYS B 19 6.500 -3.792 -20.834 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.596 -5.334 -18.454 1.00 25.00 H new ATOM 0 HB3 CYS B 19 8.051 -3.728 -18.987 1.00 25.00 H new ATOM 609 N GLY B 20 7.353 -6.771 -21.460 1.00 25.00 N ATOM 610 CA GLY B 20 8.232 -7.616 -22.249 1.00 25.00 C ATOM 611 C GLY B 20 9.140 -8.473 -21.393 1.00 25.00 C ATOM 612 O GLY B 20 8.858 -8.742 -20.235 1.00 25.00 O ATOM 0 H GLY B 20 6.462 -7.201 -21.212 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.631 -8.260 -22.891 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.840 -6.991 -22.903 1.00 25.00 H new ATOM 616 N GLU B 21 10.260 -8.883 -21.972 1.00 25.00 N ATOM 617 CA GLU B 21 11.264 -9.720 -21.293 1.00 25.00 C ATOM 618 C GLU B 21 12.036 -8.930 -20.211 1.00 25.00 C ATOM 619 O GLU B 21 13.043 -9.384 -19.672 1.00 25.00 O ATOM 620 CB GLU B 21 12.235 -10.250 -22.358 1.00 25.00 C ATOM 621 CG GLU B 21 12.949 -11.554 -21.993 1.00 25.00 C ATOM 622 CD GLU B 21 13.867 -12.044 -23.107 1.00 25.00 C ATOM 623 OE1 GLU B 21 14.529 -11.200 -23.757 1.00 25.00 O ATOM 624 OE2 GLU B 21 13.934 -13.270 -23.333 1.00 25.00 O ATOM 0 H GLU B 21 10.508 -8.647 -22.933 1.00 25.00 H new ATOM 0 HA GLU B 21 10.760 -10.542 -20.784 1.00 25.00 H new ATOM 0 HB2 GLU B 21 11.684 -10.403 -23.286 1.00 25.00 H new ATOM 0 HB3 GLU B 21 12.986 -9.485 -22.555 1.00 25.00 H new ATOM 0 HG2 GLU B 21 13.532 -11.404 -21.085 1.00 25.00 H new ATOM 0 HG3 GLU B 21 12.208 -12.322 -21.772 1.00 25.00 H new ATOM 631 N ARG B 22 11.567 -7.727 -19.907 1.00 25.00 N ATOM 632 CA ARG B 22 12.192 -6.864 -18.915 1.00 25.00 C ATOM 633 C ARG B 22 11.090 -6.107 -18.198 1.00 25.00 C ATOM 634 O ARG B 22 9.992 -6.009 -18.691 1.00 25.00 O ATOM 635 CB ARG B 22 13.162 -5.894 -19.595 1.00 25.00 C ATOM 636 CG ARG B 22 12.528 -5.023 -20.686 1.00 25.00 C ATOM 637 CD ARG B 22 13.527 -4.016 -21.210 1.00 25.00 C ATOM 638 NE ARG B 22 14.686 -4.672 -21.847 1.00 25.00 N ATOM 639 CZ ARG B 22 15.757 -4.039 -22.315 1.00 25.00 C ATOM 640 NH1 ARG B 22 15.879 -2.736 -22.263 1.00 25.00 N ATOM 641 NH2 ARG B 22 16.727 -4.739 -22.835 1.00 25.00 N ATOM 0 H ARG B 22 10.739 -7.321 -20.344 1.00 25.00 H new ATOM 0 HA ARG B 22 12.764 -7.455 -18.200 1.00 25.00 H new ATOM 0 HB2 ARG B 22 13.598 -5.244 -18.836 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.980 -6.465 -20.033 1.00 25.00 H new ATOM 0 HG2 ARG B 22 12.176 -5.653 -21.503 1.00 25.00 H new ATOM 0 HG3 ARG B 22 11.657 -4.505 -20.285 1.00 25.00 H new ATOM 0 HD2 ARG B 22 13.038 -3.361 -21.932 1.00 25.00 H new ATOM 0 HD3 ARG B 22 13.872 -3.386 -20.390 1.00 25.00 H new ATOM 0 HE ARG B 22 14.663 -5.688 -21.935 1.00 25.00 H new ATOM 0 HH11 ARG B 22 15.136 -2.170 -21.852 1.00 25.00 H new ATOM 0 HH12 ARG B 22 16.717 -2.287 -22.633 1.00 25.00 H new ATOM 0 HH21 ARG B 22 16.656 -5.756 -22.878 1.00 25.00 H new ATOM 0 HH22 ARG B 22 17.556 -4.270 -23.199 1.00 25.00 H new ATOM 655 N GLY B 23 11.425 -5.551 -17.041 1.00 25.00 N ATOM 656 CA GLY B 23 10.487 -4.743 -16.281 1.00 25.00 C ATOM 657 C GLY B 23 10.253 -5.249 -14.872 1.00 25.00 C ATOM 658 O GLY B 23 9.662 -4.562 -14.058 1.00 25.00 O ATOM 0 H GLY B 23 12.344 -5.647 -16.609 1.00 25.00 H new ATOM 0 HA2 GLY B 23 10.858 -3.719 -16.233 1.00 25.00 H new ATOM 0 HA3 GLY B 23 9.535 -4.713 -16.810 1.00 25.00 H new ATOM 662 N PHE B 24 10.735 -6.444 -14.577 1.00 25.00 N ATOM 663 CA PHE B 24 10.547 -7.054 -13.266 1.00 25.00 C ATOM 664 C PHE B 24 11.717 -7.979 -12.997 1.00 25.00 C ATOM 665 O PHE B 24 12.508 -8.255 -13.896 1.00 25.00 O ATOM 666 CB PHE B 24 9.245 -7.859 -13.251 1.00 25.00 C ATOM 667 CG PHE B 24 9.249 -9.034 -14.195 1.00 25.00 C ATOM 668 CD1 PHE B 24 8.991 -8.856 -15.570 1.00 25.00 C ATOM 669 CD2 PHE B 24 9.514 -10.331 -13.716 1.00 25.00 C ATOM 670 CE1 PHE B 24 8.985 -9.954 -16.454 1.00 25.00 C ATOM 671 CE2 PHE B 24 9.518 -11.442 -14.594 1.00 25.00 C ATOM 672 CZ PHE B 24 9.242 -11.254 -15.966 1.00 25.00 C ATOM 0 H PHE B 24 11.265 -7.018 -15.233 1.00 25.00 H new ATOM 0 HA PHE B 24 10.493 -6.281 -12.499 1.00 25.00 H new ATOM 0 HB2 PHE B 24 9.062 -8.218 -12.238 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.417 -7.199 -13.510 1.00 25.00 H new ATOM 0 HD1 PHE B 24 8.795 -7.865 -15.951 1.00 25.00 H new ATOM 0 HD2 PHE B 24 9.717 -10.481 -12.666 1.00 25.00 H new ATOM 0 HE1 PHE B 24 8.784 -9.801 -17.504 1.00 25.00 H new ATOM 0 HE2 PHE B 24 9.732 -12.431 -14.215 1.00 25.00 H new ATOM 0 HZ PHE B 24 9.228 -12.099 -16.638 1.00 25.00 H new ATOM 682 N PHE B 25 11.806 -8.480 -11.775 1.00 25.00 N ATOM 683 CA PHE B 25 12.828 -9.451 -11.416 1.00 25.00 C ATOM 684 C PHE B 25 12.212 -10.504 -10.498 1.00 25.00 C ATOM 685 O PHE B 25 11.987 -10.268 -9.310 1.00 25.00 O ATOM 686 CB PHE B 25 14.001 -8.759 -10.722 1.00 25.00 C ATOM 687 CG PHE B 25 15.217 -9.632 -10.590 1.00 25.00 C ATOM 688 CD1 PHE B 25 15.350 -10.524 -9.508 1.00 25.00 C ATOM 689 CD2 PHE B 25 16.240 -9.569 -11.554 1.00 25.00 C ATOM 690 CE1 PHE B 25 16.500 -11.343 -9.386 1.00 25.00 C ATOM 691 CE2 PHE B 25 17.395 -10.382 -11.438 1.00 25.00 C ATOM 692 CZ PHE B 25 17.525 -11.271 -10.351 1.00 25.00 C ATOM 0 H PHE B 25 11.179 -8.228 -11.011 1.00 25.00 H new ATOM 0 HA PHE B 25 13.206 -9.932 -12.318 1.00 25.00 H new ATOM 0 HB2 PHE B 25 14.266 -7.862 -11.281 1.00 25.00 H new ATOM 0 HB3 PHE B 25 13.686 -8.435 -9.730 1.00 25.00 H new ATOM 0 HD1 PHE B 25 14.569 -10.584 -8.765 1.00 25.00 H new ATOM 0 HD2 PHE B 25 16.144 -8.894 -12.391 1.00 25.00 H new ATOM 0 HE1 PHE B 25 16.591 -12.023 -8.552 1.00 25.00 H new ATOM 0 HE2 PHE B 25 18.176 -10.321 -12.182 1.00 25.00 H new ATOM 0 HZ PHE B 25 18.404 -11.892 -10.259 1.00 25.00 H new