USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 338 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0205 USER MOD Single : A 12 SER OG : rot -170:sc= -0.597 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.464 X(o=-0.46,f=0) USER MOD Single : A 19 TYR OH : rot 153:sc= 1.37 USER MOD Single : A 21 ASN : amide:sc= -0.247 X(o=-0.25,f=-0.04) USER MOD Single : B 24 ASN : amide:sc= -2.17 K(o=-2.2,f=-2.8) USER MOD Single : B 25 GLN : amide:sc=-0.00977 K(o=-0.0098,f=-1.3!) USER MOD Single : B 26 HIS : no HD1:sc= -4.33! C(o=-4.3!,f=-11!) USER MOD Single : B 30 SER OG : rot 180:sc= 0.0847 USER MOD Single : B 37 TYR OH : rot 180:sc= 0 USER MOD Single : B 47 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.866 3.365 0.780 1.00 0.00 N ATOM 2 CA GLY A 1 -9.574 3.874 2.192 1.00 0.00 C ATOM 3 C GLY A 1 -8.167 4.167 2.587 1.00 0.00 C ATOM 4 O GLY A 1 -7.905 5.045 3.386 1.00 0.00 O ATOM 0 H1 GLY A 1 -10.889 3.212 0.671 1.00 0.00 H new ATOM 0 H2 GLY A 1 -9.545 4.068 0.084 1.00 0.00 H new ATOM 0 H3 GLY A 1 -9.363 2.468 0.623 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -10.151 4.787 2.337 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.964 3.136 2.893 1.00 0.00 H new ATOM 10 N ILE A 2 -7.227 3.444 2.043 1.00 0.00 N ATOM 11 CA ILE A 2 -5.800 3.684 2.394 1.00 0.00 C ATOM 12 C ILE A 2 -5.213 4.735 1.447 1.00 0.00 C ATOM 13 O ILE A 2 -4.343 5.500 1.815 1.00 0.00 O ATOM 14 CB ILE A 2 -5.025 2.368 2.264 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.258 1.521 3.515 1.00 0.00 C ATOM 16 CG2 ILE A 2 -3.526 2.646 2.118 1.00 0.00 C ATOM 17 CD1 ILE A 2 -4.639 0.138 3.316 1.00 0.00 C ATOM 0 H ILE A 2 -7.387 2.695 1.369 1.00 0.00 H new ATOM 0 HA ILE A 2 -5.724 4.048 3.419 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.376 1.836 1.380 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -4.816 2.008 4.384 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -6.326 1.428 3.711 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.988 1.702 2.027 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.353 3.250 1.227 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -3.168 3.184 2.996 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -4.805 -0.467 4.208 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -5.102 -0.348 2.457 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.568 0.240 3.141 1.00 0.00 H new ATOM 29 N VAL A 3 -5.680 4.777 0.232 1.00 0.00 N ATOM 30 CA VAL A 3 -5.145 5.777 -0.735 1.00 0.00 C ATOM 31 C VAL A 3 -5.093 7.149 -0.063 1.00 0.00 C ATOM 32 O VAL A 3 -4.160 7.909 -0.235 1.00 0.00 O ATOM 33 CB VAL A 3 -6.051 5.834 -1.976 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.522 4.424 -2.329 1.00 0.00 C ATOM 35 CG2 VAL A 3 -7.277 6.711 -1.698 1.00 0.00 C ATOM 0 H VAL A 3 -6.408 4.164 -0.134 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.141 5.487 -1.044 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.484 6.258 -2.804 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.164 4.465 -3.209 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.658 3.794 -2.539 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.080 4.006 -1.491 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.910 6.743 -2.585 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.841 6.294 -0.864 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.953 7.721 -1.447 1.00 0.00 H new ATOM 45 N GLU A 4 -6.094 7.462 0.701 1.00 0.00 N ATOM 46 CA GLU A 4 -6.135 8.780 1.394 1.00 0.00 C ATOM 47 C GLU A 4 -4.883 8.961 2.254 1.00 0.00 C ATOM 48 O GLU A 4 -4.563 10.054 2.675 1.00 0.00 O ATOM 49 CB GLU A 4 -7.377 8.837 2.286 1.00 0.00 C ATOM 50 CG GLU A 4 -8.568 8.229 1.541 1.00 0.00 C ATOM 51 CD GLU A 4 -9.868 8.817 2.095 1.00 0.00 C ATOM 52 OE1 GLU A 4 -10.159 8.573 3.255 1.00 0.00 O ATOM 53 OE2 GLU A 4 -10.550 9.503 1.351 1.00 0.00 O ATOM 0 H GLU A 4 -6.896 6.857 0.879 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.173 9.577 0.651 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.198 8.292 3.213 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.594 9.869 2.560 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -8.488 8.436 0.474 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.568 7.145 1.656 1.00 0.00 H new ATOM 60 N GLN A 5 -4.174 7.900 2.526 1.00 0.00 N ATOM 61 CA GLN A 5 -2.950 8.023 3.369 1.00 0.00 C ATOM 62 C GLN A 5 -1.692 7.910 2.500 1.00 0.00 C ATOM 63 O GLN A 5 -0.669 8.491 2.803 1.00 0.00 O ATOM 64 CB GLN A 5 -2.943 6.907 4.415 1.00 0.00 C ATOM 65 CG GLN A 5 -2.119 7.348 5.627 1.00 0.00 C ATOM 66 CD GLN A 5 -2.699 6.721 6.897 1.00 0.00 C ATOM 67 OE1 GLN A 5 -2.139 5.789 7.439 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.806 7.198 7.398 1.00 0.00 N ATOM 0 H GLN A 5 -4.388 6.956 2.203 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.955 8.996 3.861 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.963 6.674 4.721 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.523 5.997 3.988 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.079 7.046 5.502 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -2.127 8.435 5.709 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.276 7.980 6.943 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.201 6.788 8.245 1.00 0.00 H new ATOM 77 N CYS A 6 -1.750 7.161 1.431 1.00 0.00 N ATOM 78 CA CYS A 6 -0.544 7.013 0.562 1.00 0.00 C ATOM 79 C CYS A 6 -0.692 7.872 -0.694 1.00 0.00 C ATOM 80 O CYS A 6 0.277 8.360 -1.240 1.00 0.00 O ATOM 81 CB CYS A 6 -0.381 5.546 0.155 1.00 0.00 C ATOM 82 SG CYS A 6 0.514 4.654 1.451 1.00 0.00 S ATOM 0 H CYS A 6 -2.575 6.647 1.122 1.00 0.00 H new ATOM 0 HA CYS A 6 0.334 7.340 1.119 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.359 5.091 -0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.161 5.478 -0.788 1.00 0.00 H new ATOM 87 N CYS A 7 -1.893 8.061 -1.159 1.00 0.00 N ATOM 88 CA CYS A 7 -2.096 8.889 -2.380 1.00 0.00 C ATOM 89 C CYS A 7 -2.169 10.366 -1.984 1.00 0.00 C ATOM 90 O CYS A 7 -2.085 11.246 -2.816 1.00 0.00 O ATOM 91 CB CYS A 7 -3.407 8.482 -3.053 1.00 0.00 C ATOM 92 SG CYS A 7 -3.087 7.204 -4.288 1.00 0.00 S ATOM 0 H CYS A 7 -2.744 7.678 -0.747 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.266 8.735 -3.069 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.110 8.112 -2.307 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.869 9.349 -3.525 1.00 0.00 H new ATOM 97 N THR A 8 -2.328 10.644 -0.719 1.00 0.00 N ATOM 98 CA THR A 8 -2.405 12.064 -0.277 1.00 0.00 C ATOM 99 C THR A 8 -1.089 12.445 0.415 1.00 0.00 C ATOM 100 O THR A 8 -0.810 13.603 0.650 1.00 0.00 O ATOM 101 CB THR A 8 -3.610 12.243 0.675 1.00 0.00 C ATOM 102 OG1 THR A 8 -4.310 13.435 0.335 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.154 12.328 2.138 1.00 0.00 C ATOM 0 H THR A 8 -2.408 9.951 0.025 1.00 0.00 H new ATOM 0 HA THR A 8 -2.550 12.721 -1.135 1.00 0.00 H new ATOM 0 HB THR A 8 -4.262 11.377 0.565 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.075 13.548 0.937 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.023 12.454 2.783 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.630 11.412 2.410 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.484 13.179 2.262 1.00 0.00 H new ATOM 111 N SER A 9 -0.281 11.472 0.740 1.00 0.00 N ATOM 112 CA SER A 9 1.015 11.767 1.413 1.00 0.00 C ATOM 113 C SER A 9 2.031 10.685 1.038 1.00 0.00 C ATOM 114 O SER A 9 1.670 9.596 0.640 1.00 0.00 O ATOM 115 CB SER A 9 0.815 11.780 2.930 1.00 0.00 C ATOM 116 OG SER A 9 -0.093 12.818 3.275 1.00 0.00 O ATOM 0 H SER A 9 -0.464 10.483 0.568 1.00 0.00 H new ATOM 0 HA SER A 9 1.382 12.742 1.092 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.429 10.817 3.266 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.770 11.934 3.433 1.00 0.00 H new ATOM 0 HG SER A 9 -0.225 12.828 4.246 1.00 0.00 H new ATOM 122 N ILE A 10 3.297 10.974 1.157 1.00 0.00 N ATOM 123 CA ILE A 10 4.327 9.956 0.800 1.00 0.00 C ATOM 124 C ILE A 10 4.501 8.973 1.959 1.00 0.00 C ATOM 125 O ILE A 10 5.208 9.240 2.909 1.00 0.00 O ATOM 126 CB ILE A 10 5.658 10.653 0.518 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.412 11.863 -0.385 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.609 9.679 -0.181 1.00 0.00 C ATOM 129 CD1 ILE A 10 4.834 11.390 -1.720 1.00 0.00 C ATOM 0 H ILE A 10 3.663 11.868 1.485 1.00 0.00 H new ATOM 0 HA ILE A 10 4.005 9.413 -0.089 1.00 0.00 H new ATOM 0 HB ILE A 10 6.104 10.981 1.457 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.723 12.557 0.097 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.344 12.403 -0.550 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.557 10.177 -0.381 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.781 8.815 0.461 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.166 9.350 -1.121 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.658 12.250 -2.365 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.539 10.713 -2.202 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.893 10.869 -1.545 1.00 0.00 H new ATOM 141 N CYS A 11 3.864 7.836 1.885 1.00 0.00 N ATOM 142 CA CYS A 11 4.002 6.838 2.985 1.00 0.00 C ATOM 143 C CYS A 11 5.292 6.038 2.786 1.00 0.00 C ATOM 144 O CYS A 11 5.953 6.151 1.773 1.00 0.00 O ATOM 145 CB CYS A 11 2.797 5.889 2.995 1.00 0.00 C ATOM 146 SG CYS A 11 2.410 5.340 1.313 1.00 0.00 S ATOM 0 H CYS A 11 3.257 7.555 1.115 1.00 0.00 H new ATOM 0 HA CYS A 11 4.041 7.362 3.940 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.011 5.026 3.626 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.933 6.393 3.427 1.00 0.00 H new ATOM 151 N SER A 12 5.660 5.236 3.749 1.00 0.00 N ATOM 152 CA SER A 12 6.914 4.437 3.618 1.00 0.00 C ATOM 153 C SER A 12 6.571 2.953 3.472 1.00 0.00 C ATOM 154 O SER A 12 5.591 2.477 4.009 1.00 0.00 O ATOM 155 CB SER A 12 7.778 4.636 4.864 1.00 0.00 C ATOM 156 OG SER A 12 7.192 3.944 5.959 1.00 0.00 O ATOM 0 H SER A 12 5.147 5.099 4.620 1.00 0.00 H new ATOM 0 HA SER A 12 7.460 4.770 2.735 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.787 4.266 4.683 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.864 5.698 5.095 1.00 0.00 H new ATOM 0 HG SER A 12 7.650 4.196 6.788 1.00 0.00 H new ATOM 162 N LEU A 13 7.375 2.215 2.755 1.00 0.00 N ATOM 163 CA LEU A 13 7.095 0.761 2.584 1.00 0.00 C ATOM 164 C LEU A 13 6.731 0.160 3.941 1.00 0.00 C ATOM 165 O LEU A 13 5.987 -0.798 4.028 1.00 0.00 O ATOM 166 CB LEU A 13 8.339 0.060 2.035 1.00 0.00 C ATOM 167 CG LEU A 13 7.977 -1.362 1.605 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.304 -1.545 0.123 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.785 -2.364 2.432 1.00 0.00 C ATOM 0 H LEU A 13 8.212 2.555 2.281 1.00 0.00 H new ATOM 0 HA LEU A 13 6.268 0.627 1.886 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.739 0.617 1.187 1.00 0.00 H new ATOM 0 HB3 LEU A 13 9.120 0.034 2.795 1.00 0.00 H new ATOM 0 HG LEU A 13 6.912 -1.531 1.766 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.046 -2.559 -0.184 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.731 -0.830 -0.467 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.369 -1.377 -0.038 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.528 -3.378 2.127 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.850 -2.195 2.270 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.554 -2.234 3.489 1.00 0.00 H new ATOM 181 N TYR A 14 7.247 0.718 5.002 1.00 0.00 N ATOM 182 CA TYR A 14 6.927 0.181 6.354 1.00 0.00 C ATOM 183 C TYR A 14 5.416 0.244 6.570 1.00 0.00 C ATOM 184 O TYR A 14 4.783 -0.741 6.894 1.00 0.00 O ATOM 185 CB TYR A 14 7.633 1.019 7.424 1.00 0.00 C ATOM 186 CG TYR A 14 9.161 0.811 7.298 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.695 -0.477 7.029 1.00 0.00 C ATOM 188 CD2 TYR A 14 10.057 1.896 7.438 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.078 -0.658 6.909 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.439 1.697 7.316 1.00 0.00 C ATOM 191 CZ TYR A 14 11.946 0.424 7.052 1.00 0.00 C ATOM 192 OH TYR A 14 13.308 0.234 6.929 1.00 0.00 O ATOM 0 H TYR A 14 7.875 1.521 4.991 1.00 0.00 H new ATOM 0 HA TYR A 14 7.268 -0.852 6.428 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.385 2.073 7.301 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.293 0.725 8.417 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.031 -1.321 6.916 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.674 2.885 7.640 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.475 -1.641 6.704 1.00 0.00 H new ATOM 0 HE2 TYR A 14 12.114 2.532 7.427 1.00 0.00 H new ATOM 0 HH TYR A 14 13.770 1.089 7.055 1.00 0.00 H new ATOM 202 N GLN A 15 4.830 1.396 6.385 1.00 0.00 N ATOM 203 CA GLN A 15 3.359 1.517 6.571 1.00 0.00 C ATOM 204 C GLN A 15 2.653 0.600 5.573 1.00 0.00 C ATOM 205 O GLN A 15 1.575 0.101 5.827 1.00 0.00 O ATOM 206 CB GLN A 15 2.932 2.968 6.335 1.00 0.00 C ATOM 207 CG GLN A 15 3.747 3.893 7.242 1.00 0.00 C ATOM 208 CD GLN A 15 3.123 3.915 8.639 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.167 4.624 8.878 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.628 3.163 9.578 1.00 0.00 N ATOM 0 H GLN A 15 5.307 2.256 6.114 1.00 0.00 H new ATOM 0 HA GLN A 15 3.089 1.227 7.586 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.085 3.238 5.290 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.868 3.083 6.541 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.779 3.548 7.298 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.770 4.900 6.826 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.431 2.567 9.377 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.220 3.171 10.513 1.00 0.00 H new ATOM 219 N LEU A 16 3.260 0.362 4.442 1.00 0.00 N ATOM 220 CA LEU A 16 2.628 -0.537 3.438 1.00 0.00 C ATOM 221 C LEU A 16 2.689 -1.971 3.958 1.00 0.00 C ATOM 222 O LEU A 16 1.758 -2.738 3.810 1.00 0.00 O ATOM 223 CB LEU A 16 3.382 -0.436 2.111 1.00 0.00 C ATOM 224 CG LEU A 16 2.889 0.788 1.337 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.544 2.048 1.905 1.00 0.00 C ATOM 226 CD2 LEU A 16 3.259 0.641 -0.141 1.00 0.00 C ATOM 0 H LEU A 16 4.163 0.750 4.171 1.00 0.00 H new ATOM 0 HA LEU A 16 1.590 -0.245 3.278 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.454 -0.356 2.294 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.226 -1.340 1.522 1.00 0.00 H new ATOM 0 HG LEU A 16 1.806 0.867 1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.193 2.920 1.354 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.279 2.153 2.957 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.627 1.970 1.809 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.908 1.513 -0.692 1.00 0.00 H new ATOM 0 HD22 LEU A 16 4.342 0.562 -0.239 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.791 -0.257 -0.546 1.00 0.00 H new ATOM 238 N GLU A 17 3.776 -2.337 4.584 1.00 0.00 N ATOM 239 CA GLU A 17 3.889 -3.712 5.129 1.00 0.00 C ATOM 240 C GLU A 17 2.703 -3.963 6.059 1.00 0.00 C ATOM 241 O GLU A 17 2.205 -5.066 6.167 1.00 0.00 O ATOM 242 CB GLU A 17 5.195 -3.840 5.914 1.00 0.00 C ATOM 243 CG GLU A 17 6.249 -4.539 5.051 1.00 0.00 C ATOM 244 CD GLU A 17 5.805 -5.973 4.756 1.00 0.00 C ATOM 245 OE1 GLU A 17 5.890 -6.796 5.653 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.390 -6.225 3.637 1.00 0.00 O ATOM 0 H GLU A 17 4.588 -1.740 4.739 1.00 0.00 H new ATOM 0 HA GLU A 17 3.887 -4.441 4.319 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.550 -2.853 6.211 1.00 0.00 H new ATOM 0 HB3 GLU A 17 5.026 -4.407 6.830 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.390 -3.993 4.118 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.210 -4.544 5.566 1.00 0.00 H new ATOM 253 N ASN A 18 2.242 -2.938 6.728 1.00 0.00 N ATOM 254 CA ASN A 18 1.082 -3.108 7.646 1.00 0.00 C ATOM 255 C ASN A 18 -0.194 -3.277 6.821 1.00 0.00 C ATOM 256 O ASN A 18 -1.148 -3.891 7.256 1.00 0.00 O ATOM 257 CB ASN A 18 0.949 -1.871 8.538 1.00 0.00 C ATOM 258 CG ASN A 18 -0.181 -2.086 9.548 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.990 -1.206 9.769 1.00 0.00 O ATOM 260 ND2 ASN A 18 -0.272 -3.227 10.175 1.00 0.00 N ATOM 0 H ASN A 18 2.620 -1.992 6.677 1.00 0.00 H new ATOM 0 HA ASN A 18 1.237 -3.989 8.269 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.887 -1.684 9.061 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.743 -0.991 7.929 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.021 -3.380 10.850 1.00 0.00 H new ATOM 0 HD22 ASN A 18 0.406 -3.966 9.990 1.00 0.00 H new ATOM 267 N TYR A 19 -0.221 -2.741 5.630 1.00 0.00 N ATOM 268 CA TYR A 19 -1.440 -2.880 4.786 1.00 0.00 C ATOM 269 C TYR A 19 -1.723 -4.366 4.570 1.00 0.00 C ATOM 270 O TYR A 19 -2.823 -4.759 4.235 1.00 0.00 O ATOM 271 CB TYR A 19 -1.218 -2.204 3.430 1.00 0.00 C ATOM 272 CG TYR A 19 -1.026 -0.669 3.643 1.00 0.00 C ATOM 273 CD1 TYR A 19 -0.938 -0.106 4.953 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.930 0.212 2.538 1.00 0.00 C ATOM 275 CE1 TYR A 19 -0.762 1.274 5.121 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.755 1.587 2.729 1.00 0.00 C ATOM 277 CZ TYR A 19 -0.670 2.116 4.014 1.00 0.00 C ATOM 278 OH TYR A 19 -0.498 3.474 4.191 1.00 0.00 O ATOM 0 H TYR A 19 0.545 -2.216 5.208 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.285 -2.405 5.285 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.341 -2.627 2.939 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.070 -2.388 2.775 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -1.008 -0.748 5.819 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.993 -0.183 1.535 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.697 1.689 6.116 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.685 2.243 1.874 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.039 3.850 3.411 1.00 0.00 H new ATOM 288 N CYS A 20 -0.734 -5.194 4.764 1.00 0.00 N ATOM 289 CA CYS A 20 -0.932 -6.658 4.576 1.00 0.00 C ATOM 290 C CYS A 20 -1.619 -7.237 5.814 1.00 0.00 C ATOM 291 O CYS A 20 -1.163 -8.200 6.397 1.00 0.00 O ATOM 292 CB CYS A 20 0.427 -7.333 4.385 1.00 0.00 C ATOM 293 SG CYS A 20 0.817 -7.417 2.620 1.00 0.00 S ATOM 0 H CYS A 20 0.207 -4.918 5.046 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.552 -6.835 3.697 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.200 -6.774 4.913 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.410 -8.335 4.813 1.00 0.00 H new ATOM 298 N ASN A 21 -2.711 -6.653 6.219 1.00 0.00 N ATOM 299 CA ASN A 21 -3.432 -7.161 7.419 1.00 0.00 C ATOM 300 C ASN A 21 -4.754 -6.406 7.573 1.00 0.00 C ATOM 301 O ASN A 21 -5.049 -5.589 6.716 1.00 0.00 O ATOM 302 CB ASN A 21 -2.571 -6.939 8.665 1.00 0.00 C ATOM 303 CG ASN A 21 -2.424 -8.259 9.424 1.00 0.00 C ATOM 304 OD1 ASN A 21 -1.346 -8.603 9.864 1.00 0.00 O ATOM 305 ND2 ASN A 21 -3.472 -9.017 9.599 1.00 0.00 N ATOM 306 OXT ASN A 21 -5.447 -6.657 8.544 1.00 0.00 O ATOM 0 H ASN A 21 -3.137 -5.843 5.769 1.00 0.00 H new ATOM 0 HA ASN A 21 -3.631 -8.226 7.301 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -1.590 -6.560 8.379 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.029 -6.187 9.307 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -3.385 -9.898 10.105 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.378 -8.728 9.229 1.00 0.00 H new ATOM 314 N PHE B 22 13.767 1.915 -1.105 1.00 0.00 N ATOM 315 CA PHE B 22 12.758 1.803 -2.199 1.00 0.00 C ATOM 316 C PHE B 22 11.484 2.543 -1.794 1.00 0.00 C ATOM 317 O PHE B 22 10.474 1.942 -1.484 1.00 0.00 O ATOM 318 CB PHE B 22 12.429 0.328 -2.472 1.00 0.00 C ATOM 319 CG PHE B 22 12.838 -0.523 -1.292 1.00 0.00 C ATOM 320 CD1 PHE B 22 12.034 -0.561 -0.146 1.00 0.00 C ATOM 321 CD2 PHE B 22 14.022 -1.271 -1.344 1.00 0.00 C ATOM 322 CE1 PHE B 22 12.414 -1.348 0.949 1.00 0.00 C ATOM 323 CE2 PHE B 22 14.402 -2.058 -0.249 1.00 0.00 C ATOM 324 CZ PHE B 22 13.598 -2.096 0.898 1.00 0.00 C ATOM 0 HA PHE B 22 13.169 2.246 -3.106 1.00 0.00 H new ATOM 0 HB2 PHE B 22 11.361 0.214 -2.659 1.00 0.00 H new ATOM 0 HB3 PHE B 22 12.948 -0.008 -3.370 1.00 0.00 H new ATOM 0 HD1 PHE B 22 11.122 0.016 -0.106 1.00 0.00 H new ATOM 0 HD2 PHE B 22 14.641 -1.241 -2.228 1.00 0.00 H new ATOM 0 HE1 PHE B 22 11.794 -1.378 1.833 1.00 0.00 H new ATOM 0 HE2 PHE B 22 15.314 -2.635 -0.289 1.00 0.00 H new ATOM 0 HZ PHE B 22 13.891 -2.702 1.743 1.00 0.00 H new ATOM 336 N VAL B 23 11.525 3.846 -1.795 1.00 0.00 N ATOM 337 CA VAL B 23 10.319 4.626 -1.412 1.00 0.00 C ATOM 338 C VAL B 23 10.401 6.034 -2.004 1.00 0.00 C ATOM 339 O VAL B 23 11.103 6.283 -2.963 1.00 0.00 O ATOM 340 CB VAL B 23 10.219 4.687 0.121 1.00 0.00 C ATOM 341 CG1 VAL B 23 10.961 5.912 0.669 1.00 0.00 C ATOM 342 CG2 VAL B 23 8.747 4.754 0.528 1.00 0.00 C ATOM 0 H VAL B 23 12.342 4.403 -2.045 1.00 0.00 H new ATOM 0 HA VAL B 23 9.426 4.140 -1.805 1.00 0.00 H new ATOM 0 HB VAL B 23 10.681 3.792 0.537 1.00 0.00 H new ATOM 0 HG11 VAL B 23 10.876 5.933 1.755 1.00 0.00 H new ATOM 0 HG12 VAL B 23 12.013 5.856 0.389 1.00 0.00 H new ATOM 0 HG13 VAL B 23 10.523 6.819 0.253 1.00 0.00 H new ATOM 0 HG21 VAL B 23 8.672 4.797 1.615 1.00 0.00 H new ATOM 0 HG22 VAL B 23 8.290 5.645 0.097 1.00 0.00 H new ATOM 0 HG23 VAL B 23 8.228 3.868 0.163 1.00 0.00 H new ATOM 352 N ASN B 24 9.673 6.945 -1.435 1.00 0.00 N ATOM 353 CA ASN B 24 9.675 8.347 -1.946 1.00 0.00 C ATOM 354 C ASN B 24 8.881 8.403 -3.252 1.00 0.00 C ATOM 355 O ASN B 24 9.152 9.205 -4.124 1.00 0.00 O ATOM 356 CB ASN B 24 11.113 8.811 -2.202 1.00 0.00 C ATOM 357 CG ASN B 24 12.001 8.428 -1.016 1.00 0.00 C ATOM 358 OD1 ASN B 24 11.719 8.786 0.110 1.00 0.00 O ATOM 359 ND2 ASN B 24 13.073 7.711 -1.223 1.00 0.00 N ATOM 0 H ASN B 24 9.069 6.782 -0.629 1.00 0.00 H new ATOM 0 HA ASN B 24 9.218 9.003 -1.205 1.00 0.00 H new ATOM 0 HB2 ASN B 24 11.495 8.355 -3.116 1.00 0.00 H new ATOM 0 HB3 ASN B 24 11.135 9.891 -2.351 1.00 0.00 H new ATOM 0 HD21 ASN B 24 13.673 7.452 -0.439 1.00 0.00 H new ATOM 0 HD22 ASN B 24 13.311 7.410 -2.168 1.00 0.00 H new ATOM 366 N GLN B 25 7.901 7.551 -3.393 1.00 0.00 N ATOM 367 CA GLN B 25 7.087 7.546 -4.640 1.00 0.00 C ATOM 368 C GLN B 25 5.603 7.628 -4.278 1.00 0.00 C ATOM 369 O GLN B 25 5.194 7.227 -3.207 1.00 0.00 O ATOM 370 CB GLN B 25 7.350 6.251 -5.412 1.00 0.00 C ATOM 371 CG GLN B 25 7.456 6.561 -6.906 1.00 0.00 C ATOM 372 CD GLN B 25 7.810 5.285 -7.672 1.00 0.00 C ATOM 373 OE1 GLN B 25 8.389 4.371 -7.120 1.00 0.00 O ATOM 374 NE2 GLN B 25 7.483 5.186 -8.931 1.00 0.00 N ATOM 0 H GLN B 25 7.630 6.857 -2.696 1.00 0.00 H new ATOM 0 HA GLN B 25 7.360 8.402 -5.258 1.00 0.00 H new ATOM 0 HB2 GLN B 25 8.271 5.786 -5.060 1.00 0.00 H new ATOM 0 HB3 GLN B 25 6.544 5.539 -5.234 1.00 0.00 H new ATOM 0 HG2 GLN B 25 6.512 6.966 -7.271 1.00 0.00 H new ATOM 0 HG3 GLN B 25 8.217 7.322 -7.076 1.00 0.00 H new ATOM 0 HE21 GLN B 25 6.997 5.954 -9.394 1.00 0.00 H new ATOM 0 HE22 GLN B 25 7.714 4.340 -9.453 1.00 0.00 H new ATOM 383 N HIS B 26 4.790 8.139 -5.163 1.00 0.00 N ATOM 384 CA HIS B 26 3.336 8.233 -4.859 1.00 0.00 C ATOM 385 C HIS B 26 2.627 7.077 -5.570 1.00 0.00 C ATOM 386 O HIS B 26 3.258 6.259 -6.209 1.00 0.00 O ATOM 387 CB HIS B 26 2.789 9.567 -5.370 1.00 0.00 C ATOM 388 CG HIS B 26 1.883 10.170 -4.334 1.00 0.00 C ATOM 389 ND1 HIS B 26 2.143 10.032 -2.986 1.00 0.00 N ATOM 390 CD2 HIS B 26 0.750 10.925 -4.458 1.00 0.00 C ATOM 391 CE1 HIS B 26 1.178 10.699 -2.339 1.00 0.00 C ATOM 392 NE2 HIS B 26 0.303 11.262 -3.198 1.00 0.00 N ATOM 0 H HIS B 26 5.069 8.493 -6.078 1.00 0.00 H new ATOM 0 HA HIS B 26 3.168 8.175 -3.784 1.00 0.00 H new ATOM 0 HB2 HIS B 26 3.611 10.248 -5.590 1.00 0.00 H new ATOM 0 HB3 HIS B 26 2.243 9.415 -6.301 1.00 0.00 H new ATOM 0 HD2 HIS B 26 0.282 11.210 -5.389 1.00 0.00 H new ATOM 0 HE1 HIS B 26 1.109 10.776 -1.264 1.00 0.00 H new ATOM 0 HE2 HIS B 26 -0.518 11.820 -2.964 1.00 0.00 H new ATOM 400 N LEU B 27 1.331 6.986 -5.465 1.00 0.00 N ATOM 401 CA LEU B 27 0.620 5.860 -6.143 1.00 0.00 C ATOM 402 C LEU B 27 -0.868 6.189 -6.296 1.00 0.00 C ATOM 403 O LEU B 27 -1.259 7.336 -6.250 1.00 0.00 O ATOM 404 CB LEU B 27 0.784 4.569 -5.321 1.00 0.00 C ATOM 405 CG LEU B 27 1.290 4.892 -3.915 1.00 0.00 C ATOM 406 CD1 LEU B 27 0.356 5.903 -3.249 1.00 0.00 C ATOM 407 CD2 LEU B 27 1.313 3.609 -3.092 1.00 0.00 C ATOM 0 H LEU B 27 0.737 7.633 -4.946 1.00 0.00 H new ATOM 0 HA LEU B 27 1.054 5.716 -7.132 1.00 0.00 H new ATOM 0 HB2 LEU B 27 -0.170 4.046 -5.260 1.00 0.00 H new ATOM 0 HB3 LEU B 27 1.483 3.899 -5.821 1.00 0.00 H new ATOM 0 HG LEU B 27 2.292 5.316 -3.975 1.00 0.00 H new ATOM 0 HD11 LEU B 27 0.721 6.130 -2.247 1.00 0.00 H new ATOM 0 HD12 LEU B 27 0.328 6.818 -3.841 1.00 0.00 H new ATOM 0 HD13 LEU B 27 -0.648 5.483 -3.183 1.00 0.00 H new ATOM 0 HD21 LEU B 27 1.673 3.828 -2.087 1.00 0.00 H new ATOM 0 HD22 LEU B 27 0.306 3.195 -3.035 1.00 0.00 H new ATOM 0 HD23 LEU B 27 1.977 2.885 -3.565 1.00 0.00 H new ATOM 419 N CYS B 28 -1.683 5.174 -6.483 1.00 0.00 N ATOM 420 CA CYS B 28 -3.157 5.359 -6.648 1.00 0.00 C ATOM 421 C CYS B 28 -3.683 4.248 -7.555 1.00 0.00 C ATOM 422 O CYS B 28 -2.977 3.743 -8.405 1.00 0.00 O ATOM 423 CB CYS B 28 -3.473 6.719 -7.279 1.00 0.00 C ATOM 424 SG CYS B 28 -3.938 7.908 -5.985 1.00 0.00 S ATOM 0 H CYS B 28 -1.376 4.202 -6.529 1.00 0.00 H new ATOM 0 HA CYS B 28 -3.634 5.319 -5.669 1.00 0.00 H new ATOM 0 HB2 CYS B 28 -2.605 7.086 -7.827 1.00 0.00 H new ATOM 0 HB3 CYS B 28 -4.285 6.616 -7.999 1.00 0.00 H new ATOM 429 N GLY B 29 -4.915 3.856 -7.379 1.00 0.00 N ATOM 430 CA GLY B 29 -5.483 2.773 -8.231 1.00 0.00 C ATOM 431 C GLY B 29 -4.539 1.570 -8.241 1.00 0.00 C ATOM 432 O GLY B 29 -4.139 1.070 -7.206 1.00 0.00 O ATOM 0 H GLY B 29 -5.553 4.239 -6.682 1.00 0.00 H new ATOM 0 HA2 GLY B 29 -6.461 2.476 -7.853 1.00 0.00 H new ATOM 0 HA3 GLY B 29 -5.632 3.138 -9.247 1.00 0.00 H new ATOM 436 N SER B 30 -4.183 1.097 -9.404 1.00 0.00 N ATOM 437 CA SER B 30 -3.270 -0.076 -9.486 1.00 0.00 C ATOM 438 C SER B 30 -1.955 0.239 -8.771 1.00 0.00 C ATOM 439 O SER B 30 -1.500 -0.517 -7.936 1.00 0.00 O ATOM 440 CB SER B 30 -2.987 -0.401 -10.953 1.00 0.00 C ATOM 441 OG SER B 30 -4.026 0.135 -11.762 1.00 0.00 O ATOM 0 H SER B 30 -4.486 1.474 -10.302 1.00 0.00 H new ATOM 0 HA SER B 30 -3.743 -0.933 -9.007 1.00 0.00 H new ATOM 0 HB2 SER B 30 -2.026 0.017 -11.251 1.00 0.00 H new ATOM 0 HB3 SER B 30 -2.922 -1.480 -11.092 1.00 0.00 H new ATOM 0 HG SER B 30 -3.847 -0.070 -12.703 1.00 0.00 H new ATOM 447 N ASP B 31 -1.338 1.347 -9.090 1.00 0.00 N ATOM 448 CA ASP B 31 -0.052 1.699 -8.421 1.00 0.00 C ATOM 449 C ASP B 31 -0.169 1.417 -6.924 1.00 0.00 C ATOM 450 O ASP B 31 0.732 0.880 -6.312 1.00 0.00 O ATOM 451 CB ASP B 31 0.256 3.183 -8.633 1.00 0.00 C ATOM 452 CG ASP B 31 0.075 3.542 -10.109 1.00 0.00 C ATOM 453 OD1 ASP B 31 -1.062 3.702 -10.525 1.00 0.00 O ATOM 454 OD2 ASP B 31 1.074 3.654 -10.799 1.00 0.00 O ATOM 0 H ASP B 31 -1.668 2.020 -9.782 1.00 0.00 H new ATOM 0 HA ASP B 31 0.752 1.100 -8.849 1.00 0.00 H new ATOM 0 HB2 ASP B 31 -0.405 3.793 -8.017 1.00 0.00 H new ATOM 0 HB3 ASP B 31 1.277 3.401 -8.318 1.00 0.00 H new ATOM 459 N LEU B 32 -1.274 1.772 -6.328 1.00 0.00 N ATOM 460 CA LEU B 32 -1.440 1.518 -4.871 1.00 0.00 C ATOM 461 C LEU B 32 -1.412 0.012 -4.609 1.00 0.00 C ATOM 462 O LEU B 32 -0.426 -0.522 -4.143 1.00 0.00 O ATOM 463 CB LEU B 32 -2.769 2.101 -4.391 1.00 0.00 C ATOM 464 CG LEU B 32 -2.534 2.905 -3.113 1.00 0.00 C ATOM 465 CD1 LEU B 32 -2.793 4.385 -3.389 1.00 0.00 C ATOM 466 CD2 LEU B 32 -3.486 2.415 -2.019 1.00 0.00 C ATOM 0 H LEU B 32 -2.065 2.225 -6.785 1.00 0.00 H new ATOM 0 HA LEU B 32 -0.625 1.995 -4.327 1.00 0.00 H new ATOM 0 HB2 LEU B 32 -3.199 2.740 -5.162 1.00 0.00 H new ATOM 0 HB3 LEU B 32 -3.485 1.300 -4.204 1.00 0.00 H new ATOM 0 HG LEU B 32 -1.504 2.771 -2.783 1.00 0.00 H new ATOM 0 HD11 LEU B 32 -2.626 4.960 -2.478 1.00 0.00 H new ATOM 0 HD12 LEU B 32 -2.115 4.734 -4.168 1.00 0.00 H new ATOM 0 HD13 LEU B 32 -3.823 4.519 -3.718 1.00 0.00 H new ATOM 0 HD21 LEU B 32 -3.318 2.988 -1.107 1.00 0.00 H new ATOM 0 HD22 LEU B 32 -4.517 2.548 -2.347 1.00 0.00 H new ATOM 0 HD23 LEU B 32 -3.302 1.359 -1.822 1.00 0.00 H new ATOM 478 N VAL B 33 -2.481 -0.680 -4.903 1.00 0.00 N ATOM 479 CA VAL B 33 -2.495 -2.152 -4.666 1.00 0.00 C ATOM 480 C VAL B 33 -1.180 -2.748 -5.160 1.00 0.00 C ATOM 481 O VAL B 33 -0.662 -3.693 -4.599 1.00 0.00 O ATOM 482 CB VAL B 33 -3.652 -2.793 -5.431 1.00 0.00 C ATOM 483 CG1 VAL B 33 -4.957 -2.089 -5.069 1.00 0.00 C ATOM 484 CG2 VAL B 33 -3.402 -2.661 -6.934 1.00 0.00 C ATOM 0 H VAL B 33 -3.339 -0.292 -5.294 1.00 0.00 H new ATOM 0 HA VAL B 33 -2.619 -2.344 -3.600 1.00 0.00 H new ATOM 0 HB VAL B 33 -3.724 -3.847 -5.164 1.00 0.00 H new ATOM 0 HG11 VAL B 33 -5.781 -2.547 -5.615 1.00 0.00 H new ATOM 0 HG12 VAL B 33 -5.136 -2.182 -3.998 1.00 0.00 H new ATOM 0 HG13 VAL B 33 -4.887 -1.034 -5.335 1.00 0.00 H new ATOM 0 HG21 VAL B 33 -4.226 -3.118 -7.481 1.00 0.00 H new ATOM 0 HG22 VAL B 33 -3.330 -1.606 -7.200 1.00 0.00 H new ATOM 0 HG23 VAL B 33 -2.471 -3.165 -7.194 1.00 0.00 H new ATOM 494 N GLU B 34 -0.634 -2.195 -6.208 1.00 0.00 N ATOM 495 CA GLU B 34 0.646 -2.717 -6.740 1.00 0.00 C ATOM 496 C GLU B 34 1.736 -2.541 -5.685 1.00 0.00 C ATOM 497 O GLU B 34 2.425 -3.475 -5.334 1.00 0.00 O ATOM 498 CB GLU B 34 1.020 -1.935 -7.998 1.00 0.00 C ATOM 499 CG GLU B 34 0.446 -2.635 -9.231 1.00 0.00 C ATOM 500 CD GLU B 34 1.530 -3.495 -9.884 1.00 0.00 C ATOM 501 OE1 GLU B 34 2.497 -2.928 -10.366 1.00 0.00 O ATOM 502 OE2 GLU B 34 1.374 -4.704 -9.890 1.00 0.00 O ATOM 0 H GLU B 34 -1.024 -1.402 -6.717 1.00 0.00 H new ATOM 0 HA GLU B 34 0.544 -3.774 -6.985 1.00 0.00 H new ATOM 0 HB2 GLU B 34 0.634 -0.918 -7.933 1.00 0.00 H new ATOM 0 HB3 GLU B 34 2.104 -1.860 -8.082 1.00 0.00 H new ATOM 0 HG2 GLU B 34 -0.403 -3.256 -8.947 1.00 0.00 H new ATOM 0 HG3 GLU B 34 0.076 -1.896 -9.942 1.00 0.00 H new ATOM 509 N ALA B 35 1.898 -1.348 -5.173 1.00 0.00 N ATOM 510 CA ALA B 35 2.947 -1.117 -4.141 1.00 0.00 C ATOM 511 C ALA B 35 2.733 -2.078 -2.970 1.00 0.00 C ATOM 512 O ALA B 35 3.628 -2.798 -2.574 1.00 0.00 O ATOM 513 CB ALA B 35 2.872 0.327 -3.645 1.00 0.00 C ATOM 0 H ALA B 35 1.349 -0.526 -5.426 1.00 0.00 H new ATOM 0 HA ALA B 35 3.930 -1.295 -4.578 1.00 0.00 H new ATOM 0 HB1 ALA B 35 3.641 0.493 -2.890 1.00 0.00 H new ATOM 0 HB2 ALA B 35 3.032 1.008 -4.481 1.00 0.00 H new ATOM 0 HB3 ALA B 35 1.890 0.512 -3.209 1.00 0.00 H new ATOM 519 N LEU B 36 1.552 -2.109 -2.414 1.00 0.00 N ATOM 520 CA LEU B 36 1.304 -3.045 -1.286 1.00 0.00 C ATOM 521 C LEU B 36 1.613 -4.456 -1.770 1.00 0.00 C ATOM 522 O LEU B 36 2.026 -5.319 -1.016 1.00 0.00 O ATOM 523 CB LEU B 36 -0.165 -2.964 -0.846 1.00 0.00 C ATOM 524 CG LEU B 36 -0.540 -1.526 -0.455 1.00 0.00 C ATOM 525 CD1 LEU B 36 0.685 -0.772 0.075 1.00 0.00 C ATOM 526 CD2 LEU B 36 -1.097 -0.797 -1.679 1.00 0.00 C ATOM 0 H LEU B 36 0.757 -1.532 -2.690 1.00 0.00 H new ATOM 0 HA LEU B 36 1.935 -2.783 -0.437 1.00 0.00 H new ATOM 0 HB2 LEU B 36 -0.811 -3.306 -1.655 1.00 0.00 H new ATOM 0 HB3 LEU B 36 -0.333 -3.631 -0.000 1.00 0.00 H new ATOM 0 HG LEU B 36 -1.294 -1.562 0.332 1.00 0.00 H new ATOM 0 HD11 LEU B 36 0.398 0.244 0.346 1.00 0.00 H new ATOM 0 HD12 LEU B 36 1.076 -1.285 0.954 1.00 0.00 H new ATOM 0 HD13 LEU B 36 1.453 -0.738 -0.697 1.00 0.00 H new ATOM 0 HD21 LEU B 36 -1.364 0.224 -1.404 1.00 0.00 H new ATOM 0 HD22 LEU B 36 -0.342 -0.776 -2.465 1.00 0.00 H new ATOM 0 HD23 LEU B 36 -1.983 -1.319 -2.041 1.00 0.00 H new ATOM 538 N TYR B 37 1.420 -4.684 -3.037 1.00 0.00 N ATOM 539 CA TYR B 37 1.699 -6.025 -3.611 1.00 0.00 C ATOM 540 C TYR B 37 3.215 -6.230 -3.698 1.00 0.00 C ATOM 541 O TYR B 37 3.691 -7.327 -3.914 1.00 0.00 O ATOM 542 CB TYR B 37 1.076 -6.116 -5.007 1.00 0.00 C ATOM 543 CG TYR B 37 1.448 -7.476 -5.638 1.00 0.00 C ATOM 544 CD1 TYR B 37 0.831 -8.671 -5.193 1.00 0.00 C ATOM 545 CD2 TYR B 37 2.420 -7.559 -6.665 1.00 0.00 C ATOM 546 CE1 TYR B 37 1.177 -9.901 -5.764 1.00 0.00 C ATOM 547 CE2 TYR B 37 2.754 -8.798 -7.226 1.00 0.00 C ATOM 548 CZ TYR B 37 2.133 -9.964 -6.777 1.00 0.00 C ATOM 549 OH TYR B 37 2.468 -11.181 -7.334 1.00 0.00 O ATOM 0 H TYR B 37 1.078 -3.992 -3.704 1.00 0.00 H new ATOM 0 HA TYR B 37 1.268 -6.799 -2.976 1.00 0.00 H new ATOM 0 HB2 TYR B 37 -0.007 -6.015 -4.943 1.00 0.00 H new ATOM 0 HB3 TYR B 37 1.436 -5.300 -5.633 1.00 0.00 H new ATOM 0 HD1 TYR B 37 0.089 -8.633 -4.409 1.00 0.00 H new ATOM 0 HD2 TYR B 37 2.906 -6.661 -7.018 1.00 0.00 H new ATOM 0 HE1 TYR B 37 0.701 -10.807 -5.418 1.00 0.00 H new ATOM 0 HE2 TYR B 37 3.495 -8.851 -8.010 1.00 0.00 H new ATOM 0 HH TYR B 37 3.148 -11.048 -8.027 1.00 0.00 H new ATOM 559 N LEU B 38 3.982 -5.183 -3.511 1.00 0.00 N ATOM 560 CA LEU B 38 5.467 -5.333 -3.562 1.00 0.00 C ATOM 561 C LEU B 38 5.995 -5.476 -2.136 1.00 0.00 C ATOM 562 O LEU B 38 6.733 -6.390 -1.825 1.00 0.00 O ATOM 563 CB LEU B 38 6.125 -4.111 -4.217 1.00 0.00 C ATOM 564 CG LEU B 38 5.123 -3.378 -5.102 1.00 0.00 C ATOM 565 CD1 LEU B 38 5.777 -2.119 -5.674 1.00 0.00 C ATOM 566 CD2 LEU B 38 4.684 -4.285 -6.250 1.00 0.00 C ATOM 0 H LEU B 38 3.645 -4.238 -3.327 1.00 0.00 H new ATOM 0 HA LEU B 38 5.708 -6.215 -4.156 1.00 0.00 H new ATOM 0 HB2 LEU B 38 6.502 -3.437 -3.448 1.00 0.00 H new ATOM 0 HB3 LEU B 38 6.982 -4.427 -4.812 1.00 0.00 H new ATOM 0 HG LEU B 38 4.252 -3.103 -4.507 1.00 0.00 H new ATOM 0 HD11 LEU B 38 5.062 -1.593 -6.307 1.00 0.00 H new ATOM 0 HD12 LEU B 38 6.087 -1.467 -4.857 1.00 0.00 H new ATOM 0 HD13 LEU B 38 6.649 -2.399 -6.266 1.00 0.00 H new ATOM 0 HD21 LEU B 38 3.968 -3.756 -6.879 1.00 0.00 H new ATOM 0 HD22 LEU B 38 5.553 -4.564 -6.846 1.00 0.00 H new ATOM 0 HD23 LEU B 38 4.217 -5.183 -5.846 1.00 0.00 H new ATOM 578 N VAL B 39 5.618 -4.581 -1.261 1.00 0.00 N ATOM 579 CA VAL B 39 6.094 -4.673 0.146 1.00 0.00 C ATOM 580 C VAL B 39 5.887 -6.106 0.636 1.00 0.00 C ATOM 581 O VAL B 39 6.693 -6.648 1.367 1.00 0.00 O ATOM 582 CB VAL B 39 5.306 -3.691 1.024 1.00 0.00 C ATOM 583 CG1 VAL B 39 5.132 -2.369 0.275 1.00 0.00 C ATOM 584 CG2 VAL B 39 3.925 -4.271 1.352 1.00 0.00 C ATOM 0 H VAL B 39 5.002 -3.793 -1.461 1.00 0.00 H new ATOM 0 HA VAL B 39 7.152 -4.415 0.204 1.00 0.00 H new ATOM 0 HB VAL B 39 5.854 -3.523 1.951 1.00 0.00 H new ATOM 0 HG11 VAL B 39 4.573 -1.670 0.896 1.00 0.00 H new ATOM 0 HG12 VAL B 39 6.111 -1.948 0.047 1.00 0.00 H new ATOM 0 HG13 VAL B 39 4.588 -2.545 -0.653 1.00 0.00 H new ATOM 0 HG21 VAL B 39 3.373 -3.567 1.975 1.00 0.00 H new ATOM 0 HG22 VAL B 39 3.375 -4.445 0.427 1.00 0.00 H new ATOM 0 HG23 VAL B 39 4.044 -5.213 1.887 1.00 0.00 H new ATOM 594 N CYS B 40 4.816 -6.729 0.224 1.00 0.00 N ATOM 595 CA CYS B 40 4.561 -8.133 0.647 1.00 0.00 C ATOM 596 C CYS B 40 5.116 -9.083 -0.410 1.00 0.00 C ATOM 597 O CYS B 40 5.897 -9.968 -0.122 1.00 0.00 O ATOM 598 CB CYS B 40 3.058 -8.357 0.810 1.00 0.00 C ATOM 599 SG CYS B 40 2.637 -8.289 2.568 1.00 0.00 S ATOM 0 H CYS B 40 4.107 -6.325 -0.388 1.00 0.00 H new ATOM 0 HA CYS B 40 5.052 -8.324 1.601 1.00 0.00 H new ATOM 0 HB2 CYS B 40 2.503 -7.597 0.261 1.00 0.00 H new ATOM 0 HB3 CYS B 40 2.774 -9.323 0.392 1.00 0.00 H new ATOM 604 N GLY B 41 4.725 -8.893 -1.634 1.00 0.00 N ATOM 605 CA GLY B 41 5.229 -9.768 -2.729 1.00 0.00 C ATOM 606 C GLY B 41 4.482 -11.102 -2.722 1.00 0.00 C ATOM 607 O GLY B 41 3.988 -11.551 -3.737 1.00 0.00 O ATOM 0 H GLY B 41 4.074 -8.165 -1.928 1.00 0.00 H new ATOM 0 HA2 GLY B 41 5.096 -9.273 -3.691 1.00 0.00 H new ATOM 0 HA3 GLY B 41 6.298 -9.940 -2.604 1.00 0.00 H new ATOM 611 N GLU B 42 4.400 -11.744 -1.590 1.00 0.00 N ATOM 612 CA GLU B 42 3.690 -13.053 -1.532 1.00 0.00 C ATOM 613 C GLU B 42 2.472 -12.949 -0.612 1.00 0.00 C ATOM 614 O GLU B 42 1.984 -13.937 -0.101 1.00 0.00 O ATOM 615 CB GLU B 42 4.641 -14.126 -0.999 1.00 0.00 C ATOM 616 CG GLU B 42 5.322 -13.624 0.275 1.00 0.00 C ATOM 617 CD GLU B 42 5.496 -14.788 1.253 1.00 0.00 C ATOM 618 OE1 GLU B 42 5.077 -15.884 0.919 1.00 0.00 O ATOM 619 OE2 GLU B 42 6.045 -14.563 2.319 1.00 0.00 O ATOM 0 H GLU B 42 4.792 -11.421 -0.706 1.00 0.00 H new ATOM 0 HA GLU B 42 3.358 -13.322 -2.534 1.00 0.00 H new ATOM 0 HB2 GLU B 42 4.090 -15.043 -0.791 1.00 0.00 H new ATOM 0 HB3 GLU B 42 5.391 -14.368 -1.752 1.00 0.00 H new ATOM 0 HG2 GLU B 42 6.292 -13.189 0.034 1.00 0.00 H new ATOM 0 HG3 GLU B 42 4.724 -12.836 0.733 1.00 0.00 H new ATOM 626 N ARG B 43 1.972 -11.764 -0.399 1.00 0.00 N ATOM 627 CA ARG B 43 0.782 -11.609 0.483 1.00 0.00 C ATOM 628 C ARG B 43 -0.355 -12.483 -0.050 1.00 0.00 C ATOM 629 O ARG B 43 -0.193 -13.207 -1.012 1.00 0.00 O ATOM 630 CB ARG B 43 0.336 -10.146 0.492 1.00 0.00 C ATOM 631 CG ARG B 43 0.245 -9.632 -0.945 1.00 0.00 C ATOM 632 CD ARG B 43 -0.552 -8.327 -0.969 1.00 0.00 C ATOM 633 NE ARG B 43 -1.936 -8.599 -1.446 1.00 0.00 N ATOM 634 CZ ARG B 43 -2.359 -8.064 -2.558 1.00 0.00 C ATOM 635 NH1 ARG B 43 -2.644 -6.791 -2.602 1.00 0.00 N ATOM 636 NH2 ARG B 43 -2.494 -8.800 -3.626 1.00 0.00 N ATOM 0 H ARG B 43 2.335 -10.898 -0.797 1.00 0.00 H new ATOM 0 HA ARG B 43 1.038 -11.914 1.498 1.00 0.00 H new ATOM 0 HB2 ARG B 43 -0.632 -10.053 0.985 1.00 0.00 H new ATOM 0 HB3 ARG B 43 1.043 -9.543 1.061 1.00 0.00 H new ATOM 0 HG2 ARG B 43 1.244 -9.468 -1.348 1.00 0.00 H new ATOM 0 HG3 ARG B 43 -0.236 -10.376 -1.579 1.00 0.00 H new ATOM 0 HD2 ARG B 43 -0.579 -7.887 0.028 1.00 0.00 H new ATOM 0 HD3 ARG B 43 -0.066 -7.604 -1.624 1.00 0.00 H new ATOM 0 HE ARG B 43 -2.553 -9.203 -0.904 1.00 0.00 H new ATOM 0 HH11 ARG B 43 -2.536 -6.215 -1.767 1.00 0.00 H new ATOM 0 HH12 ARG B 43 -2.975 -6.372 -3.471 1.00 0.00 H new ATOM 0 HH21 ARG B 43 -2.269 -9.794 -3.592 1.00 0.00 H new ATOM 0 HH22 ARG B 43 -2.825 -8.381 -4.495 1.00 0.00 H new ATOM 650 N GLY B 44 -1.505 -12.422 0.563 1.00 0.00 N ATOM 651 CA GLY B 44 -2.648 -13.250 0.084 1.00 0.00 C ATOM 652 C GLY B 44 -3.199 -12.657 -1.214 1.00 0.00 C ATOM 653 O GLY B 44 -3.052 -11.480 -1.481 1.00 0.00 O ATOM 0 H GLY B 44 -1.703 -11.836 1.374 1.00 0.00 H new ATOM 0 HA2 GLY B 44 -2.322 -14.277 -0.082 1.00 0.00 H new ATOM 0 HA3 GLY B 44 -3.430 -13.282 0.842 1.00 0.00 H new ATOM 657 N GLY B 45 -3.832 -13.459 -2.023 1.00 0.00 N ATOM 658 CA GLY B 45 -4.392 -12.936 -3.301 1.00 0.00 C ATOM 659 C GLY B 45 -5.708 -12.210 -3.019 1.00 0.00 C ATOM 660 O GLY B 45 -6.738 -12.537 -3.571 1.00 0.00 O ATOM 0 H GLY B 45 -3.986 -14.453 -1.855 1.00 0.00 H new ATOM 0 HA2 GLY B 45 -3.682 -12.255 -3.771 1.00 0.00 H new ATOM 0 HA3 GLY B 45 -4.558 -13.755 -4.000 1.00 0.00 H new ATOM 664 N PHE B 46 -5.682 -11.229 -2.159 1.00 0.00 N ATOM 665 CA PHE B 46 -6.935 -10.487 -1.841 1.00 0.00 C ATOM 666 C PHE B 46 -6.601 -9.024 -1.541 1.00 0.00 C ATOM 667 O PHE B 46 -5.613 -8.721 -0.901 1.00 0.00 O ATOM 668 CB PHE B 46 -7.604 -11.123 -0.620 1.00 0.00 C ATOM 669 CG PHE B 46 -8.865 -10.286 -0.240 1.00 0.00 C ATOM 670 CD1 PHE B 46 -10.000 -10.235 -1.100 1.00 0.00 C ATOM 671 CD2 PHE B 46 -8.915 -9.543 0.970 1.00 0.00 C ATOM 672 CE1 PHE B 46 -11.126 -9.480 -0.748 1.00 0.00 C ATOM 673 CE2 PHE B 46 -10.051 -8.794 1.301 1.00 0.00 C ATOM 674 CZ PHE B 46 -11.151 -8.764 0.446 1.00 0.00 C ATOM 0 H PHE B 46 -4.849 -10.910 -1.664 1.00 0.00 H new ATOM 0 HA PHE B 46 -7.614 -10.534 -2.693 1.00 0.00 H new ATOM 0 HB2 PHE B 46 -7.887 -12.153 -0.839 1.00 0.00 H new ATOM 0 HB3 PHE B 46 -6.907 -11.155 0.217 1.00 0.00 H new ATOM 0 HD1 PHE B 46 -9.992 -10.783 -2.031 1.00 0.00 H new ATOM 0 HD2 PHE B 46 -8.069 -9.556 1.641 1.00 0.00 H new ATOM 0 HE1 PHE B 46 -11.981 -9.453 -1.407 1.00 0.00 H new ATOM 0 HE2 PHE B 46 -10.075 -8.236 2.225 1.00 0.00 H new ATOM 0 HZ PHE B 46 -12.024 -8.185 0.710 1.00 0.00 H new ATOM 684 N TYR B 47 -7.416 -8.113 -2.001 1.00 0.00 N ATOM 685 CA TYR B 47 -7.144 -6.670 -1.745 1.00 0.00 C ATOM 686 C TYR B 47 -8.303 -5.830 -2.285 1.00 0.00 C ATOM 687 O TYR B 47 -8.284 -5.382 -3.415 1.00 0.00 O ATOM 688 CB TYR B 47 -5.847 -6.265 -2.450 1.00 0.00 C ATOM 689 CG TYR B 47 -5.372 -4.889 -1.885 1.00 0.00 C ATOM 690 CD1 TYR B 47 -5.832 -3.666 -2.447 1.00 0.00 C ATOM 691 CD2 TYR B 47 -4.468 -4.818 -0.787 1.00 0.00 C ATOM 692 CE1 TYR B 47 -5.399 -2.437 -1.931 1.00 0.00 C ATOM 693 CE2 TYR B 47 -4.051 -3.578 -0.288 1.00 0.00 C ATOM 694 CZ TYR B 47 -4.512 -2.395 -0.859 1.00 0.00 C ATOM 695 OH TYR B 47 -4.092 -1.179 -0.359 1.00 0.00 O ATOM 0 H TYR B 47 -8.258 -8.306 -2.543 1.00 0.00 H new ATOM 0 HA TYR B 47 -7.043 -6.502 -0.673 1.00 0.00 H new ATOM 0 HB2 TYR B 47 -5.080 -7.023 -2.292 1.00 0.00 H new ATOM 0 HB3 TYR B 47 -6.009 -6.195 -3.526 1.00 0.00 H new ATOM 0 HD1 TYR B 47 -6.521 -3.685 -3.279 1.00 0.00 H new ATOM 0 HD2 TYR B 47 -4.101 -5.728 -0.336 1.00 0.00 H new ATOM 0 HE1 TYR B 47 -5.756 -1.516 -2.368 1.00 0.00 H new ATOM 0 HE2 TYR B 47 -3.366 -3.539 0.546 1.00 0.00 H new ATOM 0 HH TYR B 47 -3.476 -1.328 0.388 1.00 0.00 H new