USER MOD reduce.3.24.130724 H: found=0, std=0, add=349, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 348 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 146:sc= 0.0685 USER MOD Set 1.2: A 15 GLN : amide:sc= 0.00306 X(o=0.072,f=-0.039) USER MOD Single : A 5 GLN : amide:sc= -2.2! C(o=-2.2!,f=-6!) USER MOD Single : A 8 HIS : no HD1:sc= -0.0865 X(o=-0.087,f=-0.26) USER MOD Single : A 9 SER OG : rot -13:sc= 0.769 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -2.03! C(o=-2!,f=-5.5!) USER MOD Single : B 1 PHE N :NH3+ 157:sc= 1.16 (180deg=0.554) USER MOD Single : B 3 ASN : amide:sc= -1.19 K(o=-1.2,f=-4.1!) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0.24) USER MOD Single : B 5 HIS : no HD1:sc= -12.1! C(o=-12!,f=-9.3!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.00115 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 35:sc= 1.34 USER MOD ----------------------------------------------------------------- ATOM 10 N LEU A 2 -4.738 2.026 1.509 1.00 0.00 N ATOM 11 CA LEU A 2 -4.114 1.123 0.502 1.00 0.00 C ATOM 12 C LEU A 2 -3.437 1.960 -0.584 1.00 0.00 C ATOM 13 O LEU A 2 -2.312 1.707 -0.966 1.00 0.00 O ATOM 14 CB LEU A 2 -5.196 0.244 -0.131 1.00 0.00 C ATOM 15 CG LEU A 2 -4.542 -0.783 -1.059 1.00 0.00 C ATOM 16 CD1 LEU A 2 -3.834 -1.848 -0.221 1.00 0.00 C ATOM 17 CD2 LEU A 2 -5.619 -1.446 -1.920 1.00 0.00 C ATOM 0 HA LEU A 2 -3.371 0.492 0.989 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.767 -0.264 0.646 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.899 0.861 -0.691 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.816 -0.284 -1.702 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.368 -2.580 -0.881 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -3.069 -1.376 0.396 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -4.560 -2.348 0.420 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.156 -2.178 -2.582 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.343 -1.946 -1.276 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.126 -0.687 -2.516 1.00 0.00 H new ATOM 29 N LEU A 3 -4.112 2.958 -1.085 1.00 0.00 N ATOM 30 CA LEU A 3 -3.506 3.812 -2.146 1.00 0.00 C ATOM 31 C LEU A 3 -3.129 5.164 -1.548 1.00 0.00 C ATOM 32 O LEU A 3 -2.205 5.817 -1.985 1.00 0.00 O ATOM 33 CB LEU A 3 -4.511 4.024 -3.283 1.00 0.00 C ATOM 34 CG LEU A 3 -5.495 2.853 -3.334 1.00 0.00 C ATOM 35 CD1 LEU A 3 -6.650 3.196 -4.275 1.00 0.00 C ATOM 36 CD2 LEU A 3 -4.774 1.604 -3.846 1.00 0.00 C ATOM 0 H LEU A 3 -5.058 3.219 -0.805 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.617 3.320 -2.540 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.052 4.958 -3.132 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -3.985 4.110 -4.234 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.886 2.664 -2.334 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.350 2.361 -4.311 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.164 4.086 -3.911 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.260 3.386 -5.275 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.474 0.769 -3.883 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.383 1.794 -4.846 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -3.951 1.358 -3.175 1.00 0.00 H new ATOM 48 N GLU A 4 -3.840 5.586 -0.547 1.00 0.00 N ATOM 49 CA GLU A 4 -3.527 6.896 0.088 1.00 0.00 C ATOM 50 C GLU A 4 -2.129 6.841 0.706 1.00 0.00 C ATOM 51 O GLU A 4 -1.560 7.850 1.072 1.00 0.00 O ATOM 52 CB GLU A 4 -4.557 7.193 1.180 1.00 0.00 C ATOM 53 CG GLU A 4 -5.330 8.464 0.821 1.00 0.00 C ATOM 54 CD GLU A 4 -6.201 8.885 2.005 1.00 0.00 C ATOM 55 OE1 GLU A 4 -5.694 8.890 3.116 1.00 0.00 O ATOM 56 OE2 GLU A 4 -7.359 9.197 1.782 1.00 0.00 O ATOM 0 H GLU A 4 -4.627 5.082 -0.138 1.00 0.00 H new ATOM 0 HA GLU A 4 -3.560 7.683 -0.666 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.245 6.354 1.284 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.058 7.317 2.141 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -4.636 9.264 0.565 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.952 8.288 -0.057 1.00 0.00 H new ATOM 63 N GLN A 5 -1.570 5.667 0.828 1.00 0.00 N ATOM 64 CA GLN A 5 -0.210 5.547 1.425 1.00 0.00 C ATOM 65 C GLN A 5 0.815 5.265 0.327 1.00 0.00 C ATOM 66 O GLN A 5 1.933 5.740 0.371 1.00 0.00 O ATOM 67 CB GLN A 5 -0.202 4.399 2.437 1.00 0.00 C ATOM 68 CG GLN A 5 0.955 4.588 3.420 1.00 0.00 C ATOM 69 CD GLN A 5 1.294 3.245 4.069 1.00 0.00 C ATOM 70 OE1 GLN A 5 1.660 2.306 3.390 1.00 0.00 O ATOM 71 NE2 GLN A 5 1.186 3.113 5.362 1.00 0.00 N ATOM 0 H GLN A 5 -1.997 4.787 0.540 1.00 0.00 H new ATOM 0 HA GLN A 5 0.049 6.480 1.925 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.149 4.370 2.976 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -0.100 3.445 1.919 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.827 4.984 2.900 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.682 5.315 4.185 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.879 3.902 5.931 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.409 2.221 5.804 1.00 0.00 H new ATOM 80 N CYS A 6 0.445 4.493 -0.648 1.00 0.00 N ATOM 81 CA CYS A 6 1.398 4.170 -1.750 1.00 0.00 C ATOM 82 C CYS A 6 1.022 4.952 -3.012 1.00 0.00 C ATOM 83 O CYS A 6 1.875 5.360 -3.775 1.00 0.00 O ATOM 84 CB CYS A 6 1.348 2.669 -2.044 1.00 0.00 C ATOM 85 SG CYS A 6 1.410 1.745 -0.490 1.00 0.00 S ATOM 0 H CYS A 6 -0.478 4.068 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 6 2.406 4.449 -1.445 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.436 2.425 -2.588 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.185 2.385 -2.682 1.00 0.00 H new ATOM 90 N CYS A 7 -0.245 5.168 -3.238 1.00 0.00 N ATOM 91 CA CYS A 7 -0.668 5.926 -4.450 1.00 0.00 C ATOM 92 C CYS A 7 -0.656 7.420 -4.133 1.00 0.00 C ATOM 93 O CYS A 7 -0.370 8.243 -4.979 1.00 0.00 O ATOM 94 CB CYS A 7 -2.081 5.498 -4.856 1.00 0.00 C ATOM 95 SG CYS A 7 -2.700 6.602 -6.150 1.00 0.00 S ATOM 0 H CYS A 7 -1.006 4.852 -2.636 1.00 0.00 H new ATOM 0 HA CYS A 7 0.018 5.719 -5.271 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.071 4.469 -5.215 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -2.744 5.527 -3.991 1.00 0.00 H new ATOM 100 N HIS A 8 -0.960 7.774 -2.916 1.00 0.00 N ATOM 101 CA HIS A 8 -0.959 9.212 -2.537 1.00 0.00 C ATOM 102 C HIS A 8 0.370 9.555 -1.859 1.00 0.00 C ATOM 103 O HIS A 8 0.658 10.700 -1.575 1.00 0.00 O ATOM 104 CB HIS A 8 -2.112 9.488 -1.572 1.00 0.00 C ATOM 105 CG HIS A 8 -2.392 10.965 -1.538 1.00 0.00 C ATOM 106 ND1 HIS A 8 -2.744 11.657 -2.677 1.00 0.00 N ATOM 107 CD2 HIS A 8 -2.368 11.861 -0.506 1.00 0.00 C ATOM 108 CE1 HIS A 8 -2.919 12.935 -2.312 1.00 0.00 C ATOM 109 NE2 HIS A 8 -2.700 13.108 -0.993 1.00 0.00 N ATOM 0 H HIS A 8 -1.209 7.128 -2.167 1.00 0.00 H new ATOM 0 HA HIS A 8 -1.082 9.825 -3.430 1.00 0.00 H new ATOM 0 HB2 HIS A 8 -3.003 8.945 -1.888 1.00 0.00 H new ATOM 0 HB3 HIS A 8 -1.858 9.132 -0.574 1.00 0.00 H new ATOM 0 HD2 HIS A 8 -2.129 11.630 0.522 1.00 0.00 H new ATOM 0 HE1 HIS A 8 -3.200 13.727 -2.990 1.00 0.00 H new ATOM 0 HE2 HIS A 8 -2.766 13.979 -0.466 1.00 0.00 H new ATOM 117 N SER A 9 1.181 8.565 -1.597 1.00 0.00 N ATOM 118 CA SER A 9 2.491 8.823 -0.938 1.00 0.00 C ATOM 119 C SER A 9 3.405 7.615 -1.150 1.00 0.00 C ATOM 120 O SER A 9 3.166 6.788 -2.008 1.00 0.00 O ATOM 121 CB SER A 9 2.272 9.043 0.560 1.00 0.00 C ATOM 122 OG SER A 9 1.460 10.194 0.751 1.00 0.00 O ATOM 0 H SER A 9 0.991 7.586 -1.812 1.00 0.00 H new ATOM 0 HA SER A 9 2.952 9.711 -1.370 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.794 8.169 1.002 1.00 0.00 H new ATOM 0 HB3 SER A 9 3.230 9.171 1.064 1.00 0.00 H new ATOM 0 HG SER A 9 1.407 10.699 -0.087 1.00 0.00 H new ATOM 128 N ILE A 10 4.449 7.500 -0.376 1.00 0.00 N ATOM 129 CA ILE A 10 5.369 6.341 -0.539 1.00 0.00 C ATOM 130 C ILE A 10 5.168 5.368 0.624 1.00 0.00 C ATOM 131 O ILE A 10 4.957 5.767 1.753 1.00 0.00 O ATOM 132 CB ILE A 10 6.818 6.835 -0.552 1.00 0.00 C ATOM 133 CG1 ILE A 10 7.110 7.513 -1.892 1.00 0.00 C ATOM 134 CG2 ILE A 10 7.769 5.650 -0.366 1.00 0.00 C ATOM 135 CD1 ILE A 10 6.707 8.985 -1.819 1.00 0.00 C ATOM 0 H ILE A 10 4.704 8.158 0.361 1.00 0.00 H new ATOM 0 HA ILE A 10 5.154 5.833 -1.479 1.00 0.00 H new ATOM 0 HB ILE A 10 6.964 7.547 0.260 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.170 7.427 -2.131 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.561 7.014 -2.691 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.799 6.005 -0.376 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.562 5.163 0.587 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.624 4.936 -1.177 1.00 0.00 H new ATOM 0 HD11 ILE A 10 6.915 9.467 -2.774 1.00 0.00 H new ATOM 0 HD12 ILE A 10 5.642 9.060 -1.599 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.276 9.479 -1.031 1.00 0.00 H new ATOM 147 N CYS A 11 5.234 4.092 0.360 1.00 0.00 N ATOM 148 CA CYS A 11 5.047 3.096 1.452 1.00 0.00 C ATOM 149 C CYS A 11 6.039 1.946 1.271 1.00 0.00 C ATOM 150 O CYS A 11 6.644 1.794 0.229 1.00 0.00 O ATOM 151 CB CYS A 11 3.617 2.553 1.410 1.00 0.00 C ATOM 152 SG CYS A 11 3.385 1.576 -0.096 1.00 0.00 S ATOM 0 H CYS A 11 5.409 3.697 -0.564 1.00 0.00 H new ATOM 0 HA CYS A 11 5.223 3.576 2.415 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.425 1.937 2.289 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.903 3.376 1.435 1.00 0.00 H new ATOM 157 N SER A 12 6.213 1.136 2.280 1.00 0.00 N ATOM 158 CA SER A 12 7.168 -0.002 2.165 1.00 0.00 C ATOM 159 C SER A 12 6.415 -1.260 1.726 1.00 0.00 C ATOM 160 O SER A 12 5.447 -1.661 2.339 1.00 0.00 O ATOM 161 CB SER A 12 7.825 -0.253 3.523 1.00 0.00 C ATOM 162 OG SER A 12 6.954 0.192 4.555 1.00 0.00 O ATOM 0 H SER A 12 5.735 1.213 3.178 1.00 0.00 H new ATOM 0 HA SER A 12 7.933 0.240 1.427 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.040 -1.315 3.645 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.777 0.274 3.582 1.00 0.00 H new ATOM 0 HG SER A 12 7.043 -0.395 5.334 1.00 0.00 H new ATOM 168 N LEU A 13 6.853 -1.884 0.667 1.00 0.00 N ATOM 169 CA LEU A 13 6.163 -3.115 0.191 1.00 0.00 C ATOM 170 C LEU A 13 5.905 -4.047 1.377 1.00 0.00 C ATOM 171 O LEU A 13 4.927 -4.768 1.411 1.00 0.00 O ATOM 172 CB LEU A 13 7.043 -3.831 -0.836 1.00 0.00 C ATOM 173 CG LEU A 13 6.302 -3.921 -2.170 1.00 0.00 C ATOM 174 CD1 LEU A 13 6.098 -2.516 -2.740 1.00 0.00 C ATOM 175 CD2 LEU A 13 7.127 -4.755 -3.152 1.00 0.00 C ATOM 0 H LEU A 13 7.658 -1.595 0.112 1.00 0.00 H new ATOM 0 HA LEU A 13 5.214 -2.842 -0.271 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.981 -3.292 -0.965 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.296 -4.830 -0.480 1.00 0.00 H new ATOM 0 HG LEU A 13 5.331 -4.392 -2.015 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.570 -2.582 -3.691 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.512 -1.921 -2.040 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.067 -2.042 -2.896 1.00 0.00 H new ATOM 0 HD21 LEU A 13 6.601 -4.821 -4.104 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.097 -4.282 -3.305 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.271 -5.757 -2.747 1.00 0.00 H new ATOM 187 N TYR A 14 6.774 -4.038 2.351 1.00 0.00 N ATOM 188 CA TYR A 14 6.575 -4.924 3.532 1.00 0.00 C ATOM 189 C TYR A 14 5.238 -4.598 4.192 1.00 0.00 C ATOM 190 O TYR A 14 4.462 -5.473 4.521 1.00 0.00 O ATOM 191 CB TYR A 14 7.709 -4.705 4.534 1.00 0.00 C ATOM 192 CG TYR A 14 7.628 -5.751 5.621 1.00 0.00 C ATOM 193 CD1 TYR A 14 7.976 -7.079 5.340 1.00 0.00 C ATOM 194 CD2 TYR A 14 7.206 -5.394 6.908 1.00 0.00 C ATOM 195 CE1 TYR A 14 7.900 -8.051 6.347 1.00 0.00 C ATOM 196 CE2 TYR A 14 7.130 -6.366 7.916 1.00 0.00 C ATOM 197 CZ TYR A 14 7.478 -7.694 7.635 1.00 0.00 C ATOM 198 OH TYR A 14 7.402 -8.651 8.626 1.00 0.00 O ATOM 0 H TYR A 14 7.611 -3.456 2.380 1.00 0.00 H new ATOM 0 HA TYR A 14 6.576 -5.965 3.209 1.00 0.00 H new ATOM 0 HB2 TYR A 14 8.673 -4.765 4.028 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.638 -3.708 4.968 1.00 0.00 H new ATOM 0 HD1 TYR A 14 8.303 -7.353 4.348 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.939 -4.370 7.124 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.167 -9.075 6.130 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.804 -6.091 8.908 1.00 0.00 H new ATOM 0 HH TYR A 14 7.093 -8.236 9.458 1.00 0.00 H new ATOM 208 N GLN A 15 4.969 -3.343 4.385 1.00 0.00 N ATOM 209 CA GLN A 15 3.682 -2.943 5.023 1.00 0.00 C ATOM 210 C GLN A 15 2.544 -3.120 4.019 1.00 0.00 C ATOM 211 O GLN A 15 1.414 -3.381 4.381 1.00 0.00 O ATOM 212 CB GLN A 15 3.757 -1.477 5.457 1.00 0.00 C ATOM 213 CG GLN A 15 3.876 -1.400 6.980 1.00 0.00 C ATOM 214 CD GLN A 15 4.656 -0.144 7.369 1.00 0.00 C ATOM 215 OE1 GLN A 15 5.872 -0.150 7.384 1.00 0.00 O ATOM 216 NE2 GLN A 15 4.006 0.941 7.687 1.00 0.00 N ATOM 0 H GLN A 15 5.584 -2.571 4.129 1.00 0.00 H new ATOM 0 HA GLN A 15 3.500 -3.568 5.897 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.614 -0.992 4.990 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.868 -0.942 5.124 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.884 -1.379 7.432 1.00 0.00 H new ATOM 0 HG3 GLN A 15 4.382 -2.287 7.361 1.00 0.00 H new ATOM 0 HE21 GLN A 15 2.986 0.947 7.675 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.518 1.784 7.948 1.00 0.00 H new ATOM 225 N LEU A 16 2.839 -2.986 2.759 1.00 0.00 N ATOM 226 CA LEU A 16 1.785 -3.151 1.723 1.00 0.00 C ATOM 227 C LEU A 16 1.509 -4.641 1.533 1.00 0.00 C ATOM 228 O LEU A 16 0.468 -5.037 1.047 1.00 0.00 O ATOM 229 CB LEU A 16 2.268 -2.543 0.404 1.00 0.00 C ATOM 230 CG LEU A 16 1.318 -2.941 -0.726 1.00 0.00 C ATOM 231 CD1 LEU A 16 0.869 -1.688 -1.481 1.00 0.00 C ATOM 232 CD2 LEU A 16 2.041 -3.884 -1.690 1.00 0.00 C ATOM 0 H LEU A 16 3.769 -2.768 2.400 1.00 0.00 H new ATOM 0 HA LEU A 16 0.872 -2.645 2.036 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.314 -1.457 0.488 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.278 -2.888 0.182 1.00 0.00 H new ATOM 0 HG LEU A 16 0.447 -3.445 -0.308 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.192 -1.972 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.355 -1.015 -0.795 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.740 -1.184 -1.900 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.365 -4.169 -2.496 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.912 -3.379 -2.108 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.362 -4.777 -1.153 1.00 0.00 H new ATOM 244 N GLU A 17 2.437 -5.471 1.923 1.00 0.00 N ATOM 245 CA GLU A 17 2.236 -6.937 1.775 1.00 0.00 C ATOM 246 C GLU A 17 1.145 -7.402 2.743 1.00 0.00 C ATOM 247 O GLU A 17 0.728 -8.543 2.718 1.00 0.00 O ATOM 248 CB GLU A 17 3.544 -7.666 2.091 1.00 0.00 C ATOM 249 CG GLU A 17 3.318 -9.178 2.015 1.00 0.00 C ATOM 250 CD GLU A 17 3.343 -9.769 3.426 1.00 0.00 C ATOM 251 OE1 GLU A 17 2.555 -9.326 4.246 1.00 0.00 O ATOM 252 OE2 GLU A 17 4.149 -10.654 3.662 1.00 0.00 O ATOM 0 H GLU A 17 3.327 -5.195 2.338 1.00 0.00 H new ATOM 0 HA GLU A 17 1.934 -7.161 0.752 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.319 -7.368 1.385 1.00 0.00 H new ATOM 0 HB3 GLU A 17 3.896 -7.390 3.085 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.361 -9.390 1.537 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.090 -9.642 1.401 1.00 0.00 H new ATOM 259 N ASN A 18 0.680 -6.529 3.595 1.00 0.00 N ATOM 260 CA ASN A 18 -0.381 -6.927 4.561 1.00 0.00 C ATOM 261 C ASN A 18 -1.701 -7.135 3.813 1.00 0.00 C ATOM 262 O ASN A 18 -2.658 -7.652 4.354 1.00 0.00 O ATOM 263 CB ASN A 18 -0.552 -5.829 5.613 1.00 0.00 C ATOM 264 CG ASN A 18 0.076 -6.286 6.932 1.00 0.00 C ATOM 265 OD1 ASN A 18 1.284 -6.361 7.048 1.00 0.00 O ATOM 266 ND2 ASN A 18 -0.696 -6.596 7.937 1.00 0.00 N ATOM 0 H ASN A 18 0.989 -5.559 3.663 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.095 -7.856 5.053 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.080 -4.907 5.273 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.610 -5.610 5.758 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -0.286 -6.901 8.820 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.709 -6.533 7.840 1.00 0.00 H new ATOM 273 N TYR A 19 -1.758 -6.742 2.569 1.00 0.00 N ATOM 274 CA TYR A 19 -3.014 -6.924 1.786 1.00 0.00 C ATOM 275 C TYR A 19 -2.937 -8.241 1.013 1.00 0.00 C ATOM 276 O TYR A 19 -3.673 -8.466 0.073 1.00 0.00 O ATOM 277 CB TYR A 19 -3.176 -5.760 0.805 1.00 0.00 C ATOM 278 CG TYR A 19 -2.795 -4.473 1.494 1.00 0.00 C ATOM 279 CD1 TYR A 19 -3.338 -4.164 2.748 1.00 0.00 C ATOM 280 CD2 TYR A 19 -1.899 -3.587 0.881 1.00 0.00 C ATOM 281 CE1 TYR A 19 -2.982 -2.971 3.391 1.00 0.00 C ATOM 282 CE2 TYR A 19 -1.543 -2.394 1.525 1.00 0.00 C ATOM 283 CZ TYR A 19 -2.085 -2.087 2.779 1.00 0.00 C ATOM 284 OH TYR A 19 -1.735 -0.911 3.413 1.00 0.00 O ATOM 0 H TYR A 19 -0.990 -6.303 2.061 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.869 -6.947 2.461 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.547 -5.917 -0.071 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.206 -5.707 0.453 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.031 -4.845 3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.483 -3.823 -0.087 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.399 -2.733 4.358 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.851 -1.712 1.054 1.00 0.00 H new ATOM 0 HH TYR A 19 -1.103 -0.413 2.853 1.00 0.00 H new ATOM 294 N CYS A 20 -2.050 -9.114 1.406 1.00 0.00 N ATOM 295 CA CYS A 20 -1.920 -10.419 0.700 1.00 0.00 C ATOM 296 C CYS A 20 -2.862 -11.438 1.343 1.00 0.00 C ATOM 297 O CYS A 20 -2.803 -11.692 2.531 1.00 0.00 O ATOM 298 CB CYS A 20 -0.472 -10.909 0.809 1.00 0.00 C ATOM 299 SG CYS A 20 -0.367 -12.642 0.292 1.00 0.00 S ATOM 0 H CYS A 20 -1.409 -8.979 2.187 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.183 -10.299 -0.351 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.177 -10.294 0.185 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.120 -10.805 1.835 1.00 0.00 H new ATOM 304 N ASN A 21 -3.731 -12.027 0.568 1.00 0.00 N ATOM 305 CA ASN A 21 -4.676 -13.030 1.132 1.00 0.00 C ATOM 306 C ASN A 21 -5.242 -12.511 2.455 1.00 0.00 C ATOM 307 O ASN A 21 -4.943 -13.105 3.478 1.00 0.00 O ATOM 308 CB ASN A 21 -3.937 -14.346 1.374 1.00 0.00 C ATOM 309 CG ASN A 21 -4.856 -15.319 2.114 1.00 0.00 C ATOM 310 OD1 ASN A 21 -6.026 -15.048 2.297 1.00 0.00 O ATOM 311 ND2 ASN A 21 -4.373 -16.450 2.552 1.00 0.00 N ATOM 312 OXT ASN A 21 -5.965 -11.529 2.423 1.00 0.00 O ATOM 0 H ASN A 21 -3.827 -11.856 -0.433 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.492 -13.196 0.429 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.622 -14.778 0.424 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.034 -14.166 1.958 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -4.978 -17.105 3.047 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -3.391 -16.679 2.399 1.00 0.00 H new ATOM 320 N PHE B 1 10.583 -2.147 -0.908 1.00 0.00 N ATOM 321 CA PHE B 1 11.233 -0.856 -1.272 1.00 0.00 C ATOM 322 C PHE B 1 10.768 0.239 -0.309 1.00 0.00 C ATOM 323 O PHE B 1 9.776 0.096 0.376 1.00 0.00 O ATOM 324 CB PHE B 1 10.846 -0.477 -2.704 1.00 0.00 C ATOM 325 CG PHE B 1 10.851 -1.712 -3.572 1.00 0.00 C ATOM 326 CD1 PHE B 1 11.954 -2.577 -3.552 1.00 0.00 C ATOM 327 CD2 PHE B 1 9.755 -1.994 -4.398 1.00 0.00 C ATOM 328 CE1 PHE B 1 11.960 -3.723 -4.359 1.00 0.00 C ATOM 329 CE2 PHE B 1 9.762 -3.140 -5.204 1.00 0.00 C ATOM 330 CZ PHE B 1 10.864 -4.005 -5.185 1.00 0.00 C ATOM 0 H1 PHE B 1 10.569 -2.775 -1.737 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.117 -2.600 -0.140 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.608 -1.968 -0.593 1.00 0.00 H new ATOM 0 HA PHE B 1 12.316 -0.962 -1.204 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.858 -0.016 -2.715 1.00 0.00 H new ATOM 0 HB3 PHE B 1 11.546 0.260 -3.098 1.00 0.00 H new ATOM 0 HD1 PHE B 1 12.799 -2.360 -2.915 1.00 0.00 H new ATOM 0 HD2 PHE B 1 8.905 -1.328 -4.413 1.00 0.00 H new ATOM 0 HE1 PHE B 1 12.810 -4.389 -4.344 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.917 -3.357 -5.841 1.00 0.00 H new ATOM 0 HZ PHE B 1 10.869 -4.888 -5.806 1.00 0.00 H new ATOM 342 N VAL B 2 11.477 1.334 -0.253 1.00 0.00 N ATOM 343 CA VAL B 2 11.075 2.438 0.664 1.00 0.00 C ATOM 344 C VAL B 2 10.763 3.692 -0.153 1.00 0.00 C ATOM 345 O VAL B 2 10.166 4.631 0.333 1.00 0.00 O ATOM 346 CB VAL B 2 12.215 2.734 1.640 1.00 0.00 C ATOM 347 CG1 VAL B 2 13.528 2.863 0.868 1.00 0.00 C ATOM 348 CG2 VAL B 2 11.928 4.045 2.376 1.00 0.00 C ATOM 0 H VAL B 2 12.317 1.511 -0.803 1.00 0.00 H new ATOM 0 HA VAL B 2 10.188 2.140 1.223 1.00 0.00 H new ATOM 0 HB VAL B 2 12.295 1.920 2.361 1.00 0.00 H new ATOM 0 HG11 VAL B 2 14.340 3.074 1.564 1.00 0.00 H new ATOM 0 HG12 VAL B 2 13.734 1.931 0.342 1.00 0.00 H new ATOM 0 HG13 VAL B 2 13.448 3.676 0.147 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.740 4.257 3.072 1.00 0.00 H new ATOM 0 HG22 VAL B 2 11.848 4.858 1.654 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.992 3.955 2.927 1.00 0.00 H new ATOM 358 N ASN B 3 11.164 3.714 -1.395 1.00 0.00 N ATOM 359 CA ASN B 3 10.890 4.908 -2.243 1.00 0.00 C ATOM 360 C ASN B 3 10.077 4.486 -3.468 1.00 0.00 C ATOM 361 O ASN B 3 10.584 4.431 -4.572 1.00 0.00 O ATOM 362 CB ASN B 3 12.215 5.526 -2.697 1.00 0.00 C ATOM 363 CG ASN B 3 13.146 4.426 -3.207 1.00 0.00 C ATOM 364 OD1 ASN B 3 12.695 3.429 -3.737 1.00 0.00 O ATOM 365 ND2 ASN B 3 14.437 4.565 -3.071 1.00 0.00 N ATOM 0 H ASN B 3 11.669 2.958 -1.858 1.00 0.00 H new ATOM 0 HA ASN B 3 10.326 5.642 -1.667 1.00 0.00 H new ATOM 0 HB2 ASN B 3 12.035 6.258 -3.484 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.683 6.057 -1.868 1.00 0.00 H new ATOM 0 HD21 ASN B 3 15.067 3.837 -3.409 1.00 0.00 H new ATOM 0 HD22 ASN B 3 14.816 5.401 -2.626 1.00 0.00 H new ATOM 372 N GLN B 4 8.820 4.187 -3.284 1.00 0.00 N ATOM 373 CA GLN B 4 7.979 3.768 -4.441 1.00 0.00 C ATOM 374 C GLN B 4 6.513 4.121 -4.171 1.00 0.00 C ATOM 375 O GLN B 4 5.974 3.825 -3.123 1.00 0.00 O ATOM 376 CB GLN B 4 8.108 2.257 -4.646 1.00 0.00 C ATOM 377 CG GLN B 4 7.984 1.933 -6.135 1.00 0.00 C ATOM 378 CD GLN B 4 9.356 1.552 -6.693 1.00 0.00 C ATOM 379 OE1 GLN B 4 9.772 0.416 -6.591 1.00 0.00 O ATOM 380 NE2 GLN B 4 10.081 2.462 -7.285 1.00 0.00 N ATOM 0 H GLN B 4 8.340 4.215 -2.385 1.00 0.00 H new ATOM 0 HA GLN B 4 8.317 4.289 -5.337 1.00 0.00 H new ATOM 0 HB2 GLN B 4 9.068 1.908 -4.266 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.334 1.735 -4.084 1.00 0.00 H new ATOM 0 HG2 GLN B 4 7.280 1.114 -6.282 1.00 0.00 H new ATOM 0 HG3 GLN B 4 7.588 2.794 -6.673 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.731 3.416 -7.371 1.00 0.00 H new ATOM 0 HE22 GLN B 4 10.997 2.219 -7.662 1.00 0.00 H new ATOM 389 N HIS B 5 5.864 4.746 -5.117 1.00 0.00 N ATOM 390 CA HIS B 5 4.432 5.116 -4.928 1.00 0.00 C ATOM 391 C HIS B 5 3.555 4.167 -5.751 1.00 0.00 C ATOM 392 O HIS B 5 3.425 4.316 -6.951 1.00 0.00 O ATOM 393 CB HIS B 5 4.190 6.556 -5.399 1.00 0.00 C ATOM 394 CG HIS B 5 5.469 7.349 -5.343 1.00 0.00 C ATOM 395 ND1 HIS B 5 5.642 8.367 -4.431 1.00 0.00 N ATOM 396 CD2 HIS B 5 6.610 7.273 -6.093 1.00 0.00 C ATOM 397 CE1 HIS B 5 6.864 8.874 -4.648 1.00 0.00 C ATOM 398 NE2 HIS B 5 7.494 8.236 -5.655 1.00 0.00 N ATOM 0 H HIS B 5 6.265 5.017 -6.015 1.00 0.00 H new ATOM 0 HA HIS B 5 4.181 5.039 -3.870 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.802 6.552 -6.417 1.00 0.00 H new ATOM 0 HB3 HIS B 5 3.434 7.028 -4.772 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.789 6.574 -6.896 1.00 0.00 H new ATOM 0 HE1 HIS B 5 7.291 9.692 -4.086 1.00 0.00 H new ATOM 0 HE2 HIS B 5 8.429 8.426 -6.017 1.00 0.00 H new ATOM 406 N LEU B 6 2.954 3.194 -5.123 1.00 0.00 N ATOM 407 CA LEU B 6 2.093 2.243 -5.869 1.00 0.00 C ATOM 408 C LEU B 6 0.721 2.877 -6.113 1.00 0.00 C ATOM 409 O LEU B 6 0.226 3.635 -5.302 1.00 0.00 O ATOM 410 CB LEU B 6 1.929 0.974 -5.035 1.00 0.00 C ATOM 411 CG LEU B 6 3.228 0.168 -5.065 1.00 0.00 C ATOM 412 CD1 LEU B 6 3.646 -0.074 -6.516 1.00 0.00 C ATOM 413 CD2 LEU B 6 4.327 0.946 -4.340 1.00 0.00 C ATOM 0 H LEU B 6 3.025 3.019 -4.121 1.00 0.00 H new ATOM 0 HA LEU B 6 2.550 2.001 -6.829 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.674 1.233 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.108 0.374 -5.426 1.00 0.00 H new ATOM 0 HG LEU B 6 3.073 -0.790 -4.568 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.572 -0.649 -6.537 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.863 -0.629 -7.033 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.801 0.883 -7.014 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.253 0.372 -4.361 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.482 1.904 -4.836 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.030 1.117 -3.305 1.00 0.00 H new ATOM 425 N CYS B 7 0.100 2.576 -7.223 1.00 0.00 N ATOM 426 CA CYS B 7 -1.239 3.168 -7.510 1.00 0.00 C ATOM 427 C CYS B 7 -1.861 2.469 -8.723 1.00 0.00 C ATOM 428 O CYS B 7 -1.470 2.698 -9.850 1.00 0.00 O ATOM 429 CB CYS B 7 -1.082 4.660 -7.806 1.00 0.00 C ATOM 430 SG CYS B 7 -2.709 5.453 -7.811 1.00 0.00 S ATOM 0 H CYS B 7 0.461 1.948 -7.941 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.888 3.034 -6.644 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.442 5.124 -7.056 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.595 4.800 -8.771 1.00 0.00 H new ATOM 435 N GLY B 8 -2.830 1.621 -8.503 1.00 0.00 N ATOM 436 CA GLY B 8 -3.476 0.910 -9.645 1.00 0.00 C ATOM 437 C GLY B 8 -2.964 -0.531 -9.705 1.00 0.00 C ATOM 438 O GLY B 8 -2.586 -1.106 -8.704 1.00 0.00 O ATOM 0 H GLY B 8 -3.202 1.390 -7.582 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.559 0.917 -9.526 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -3.255 1.425 -10.580 1.00 0.00 H new ATOM 442 N SER B 9 -2.949 -1.119 -10.871 1.00 0.00 N ATOM 443 CA SER B 9 -2.456 -2.521 -10.990 1.00 0.00 C ATOM 444 C SER B 9 -1.081 -2.631 -10.336 1.00 0.00 C ATOM 445 O SER B 9 -0.648 -3.696 -9.949 1.00 0.00 O ATOM 446 CB SER B 9 -2.352 -2.904 -12.467 1.00 0.00 C ATOM 447 OG SER B 9 -1.814 -1.809 -13.198 1.00 0.00 O ATOM 0 H SER B 9 -3.256 -0.690 -11.744 1.00 0.00 H new ATOM 0 HA SER B 9 -3.152 -3.195 -10.491 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.716 -3.782 -12.583 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.335 -3.169 -12.856 1.00 0.00 H new ATOM 0 HG SER B 9 -1.744 -2.051 -14.145 1.00 0.00 H new ATOM 453 N ASP B 10 -0.393 -1.534 -10.199 1.00 0.00 N ATOM 454 CA ASP B 10 0.944 -1.575 -9.562 1.00 0.00 C ATOM 455 C ASP B 10 0.798 -2.167 -8.162 1.00 0.00 C ATOM 456 O ASP B 10 1.728 -2.711 -7.602 1.00 0.00 O ATOM 457 CB ASP B 10 1.502 -0.156 -9.468 1.00 0.00 C ATOM 458 CG ASP B 10 1.133 0.628 -10.728 1.00 0.00 C ATOM 459 OD1 ASP B 10 0.046 1.180 -10.761 1.00 0.00 O ATOM 460 OD2 ASP B 10 1.942 0.660 -11.640 1.00 0.00 O ATOM 0 H ASP B 10 -0.702 -0.610 -10.502 1.00 0.00 H new ATOM 0 HA ASP B 10 1.625 -2.188 -10.152 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.102 0.345 -8.586 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.585 -0.188 -9.352 1.00 0.00 H new ATOM 465 N LEU B 11 -0.375 -2.070 -7.599 1.00 0.00 N ATOM 466 CA LEU B 11 -0.601 -2.629 -6.243 1.00 0.00 C ATOM 467 C LEU B 11 -0.468 -4.150 -6.298 1.00 0.00 C ATOM 468 O LEU B 11 0.316 -4.739 -5.581 1.00 0.00 O ATOM 469 CB LEU B 11 -2.007 -2.256 -5.772 1.00 0.00 C ATOM 470 CG LEU B 11 -1.935 -1.065 -4.814 1.00 0.00 C ATOM 471 CD1 LEU B 11 -1.197 -1.476 -3.540 1.00 0.00 C ATOM 472 CD2 LEU B 11 -1.187 0.090 -5.486 1.00 0.00 C ATOM 0 H LEU B 11 -1.188 -1.625 -8.025 1.00 0.00 H new ATOM 0 HA LEU B 11 0.135 -2.223 -5.549 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.633 -2.008 -6.629 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.471 -3.107 -5.274 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.946 -0.745 -4.561 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.147 -0.627 -2.859 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.730 -2.296 -3.059 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.187 -1.799 -3.793 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.137 0.937 -4.802 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.177 -0.230 -5.742 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.714 0.386 -6.393 1.00 0.00 H new ATOM 484 N VAL B 12 -1.224 -4.794 -7.145 1.00 0.00 N ATOM 485 CA VAL B 12 -1.124 -6.273 -7.238 1.00 0.00 C ATOM 486 C VAL B 12 0.280 -6.647 -7.692 1.00 0.00 C ATOM 487 O VAL B 12 0.715 -7.761 -7.509 1.00 0.00 O ATOM 488 CB VAL B 12 -2.157 -6.806 -8.233 1.00 0.00 C ATOM 489 CG1 VAL B 12 -3.469 -6.063 -8.028 1.00 0.00 C ATOM 490 CG2 VAL B 12 -1.672 -6.586 -9.670 1.00 0.00 C ATOM 0 H VAL B 12 -1.902 -4.361 -7.772 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.322 -6.716 -6.262 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.298 -7.874 -8.067 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -4.212 -6.436 -8.733 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.822 -6.223 -7.009 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -3.313 -4.997 -8.195 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.416 -6.970 -10.368 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.525 -5.520 -9.845 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.729 -7.111 -9.820 1.00 0.00 H new ATOM 500 N GLU B 13 0.997 -5.718 -8.267 1.00 0.00 N ATOM 501 CA GLU B 13 2.384 -6.021 -8.714 1.00 0.00 C ATOM 502 C GLU B 13 3.257 -6.109 -7.472 1.00 0.00 C ATOM 503 O GLU B 13 4.026 -7.034 -7.298 1.00 0.00 O ATOM 504 CB GLU B 13 2.892 -4.901 -9.625 1.00 0.00 C ATOM 505 CG GLU B 13 3.518 -5.507 -10.882 1.00 0.00 C ATOM 506 CD GLU B 13 4.951 -4.994 -11.038 1.00 0.00 C ATOM 507 OE1 GLU B 13 5.170 -3.821 -10.782 1.00 0.00 O ATOM 508 OE2 GLU B 13 5.804 -5.782 -11.412 1.00 0.00 O ATOM 0 H GLU B 13 0.681 -4.765 -8.445 1.00 0.00 H new ATOM 0 HA GLU B 13 2.412 -6.958 -9.271 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.070 -4.240 -9.898 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.627 -4.294 -9.097 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.516 -6.595 -10.814 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.928 -5.241 -11.759 1.00 0.00 H new ATOM 515 N ALA B 14 3.116 -5.162 -6.589 1.00 0.00 N ATOM 516 CA ALA B 14 3.903 -5.195 -5.335 1.00 0.00 C ATOM 517 C ALA B 14 3.563 -6.496 -4.610 1.00 0.00 C ATOM 518 O ALA B 14 4.417 -7.168 -4.065 1.00 0.00 O ATOM 519 CB ALA B 14 3.510 -4.000 -4.467 1.00 0.00 C ATOM 0 H ALA B 14 2.486 -4.365 -6.686 1.00 0.00 H new ATOM 0 HA ALA B 14 4.972 -5.145 -5.542 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.086 -4.018 -3.542 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.717 -3.075 -5.006 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.447 -4.054 -4.234 1.00 0.00 H new ATOM 525 N LEU B 15 2.309 -6.860 -4.626 1.00 0.00 N ATOM 526 CA LEU B 15 1.888 -8.121 -3.967 1.00 0.00 C ATOM 527 C LEU B 15 2.313 -9.295 -4.843 1.00 0.00 C ATOM 528 O LEU B 15 2.852 -10.278 -4.375 1.00 0.00 O ATOM 529 CB LEU B 15 0.367 -8.121 -3.797 1.00 0.00 C ATOM 530 CG LEU B 15 -0.075 -6.783 -3.199 1.00 0.00 C ATOM 531 CD1 LEU B 15 -1.486 -6.446 -3.685 1.00 0.00 C ATOM 532 CD2 LEU B 15 -0.072 -6.884 -1.673 1.00 0.00 C ATOM 0 H LEU B 15 1.557 -6.333 -5.070 1.00 0.00 H new ATOM 0 HA LEU B 15 2.355 -8.208 -2.986 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.118 -8.280 -4.760 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.062 -8.941 -3.147 1.00 0.00 H new ATOM 0 HG LEU B 15 0.613 -5.999 -3.514 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.800 -5.493 -3.259 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.489 -6.375 -4.773 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.176 -7.229 -3.370 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.386 -5.932 -1.245 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.761 -7.668 -1.359 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.933 -7.123 -1.326 1.00 0.00 H new ATOM 544 N TYR B 16 2.073 -9.182 -6.118 1.00 0.00 N ATOM 545 CA TYR B 16 2.455 -10.264 -7.075 1.00 0.00 C ATOM 546 C TYR B 16 3.775 -10.912 -6.665 1.00 0.00 C ATOM 547 O TYR B 16 3.918 -12.119 -6.667 1.00 0.00 O ATOM 548 CB TYR B 16 2.664 -9.656 -8.465 1.00 0.00 C ATOM 549 CG TYR B 16 2.112 -10.584 -9.516 1.00 0.00 C ATOM 550 CD1 TYR B 16 2.891 -11.647 -9.991 1.00 0.00 C ATOM 551 CD2 TYR B 16 0.823 -10.379 -10.018 1.00 0.00 C ATOM 552 CE1 TYR B 16 2.376 -12.508 -10.971 1.00 0.00 C ATOM 553 CE2 TYR B 16 0.307 -11.238 -10.997 1.00 0.00 C ATOM 554 CZ TYR B 16 1.083 -12.304 -11.473 1.00 0.00 C ATOM 555 OH TYR B 16 0.576 -13.151 -12.438 1.00 0.00 O ATOM 0 H TYR B 16 1.621 -8.374 -6.547 1.00 0.00 H new ATOM 0 HA TYR B 16 1.659 -11.008 -7.077 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.169 -8.687 -8.526 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.726 -9.483 -8.641 1.00 0.00 H new ATOM 0 HD1 TYR B 16 3.887 -11.803 -9.603 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.225 -9.558 -9.651 1.00 0.00 H new ATOM 0 HE1 TYR B 16 2.975 -13.328 -11.339 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -0.688 -11.079 -11.385 1.00 0.00 H new ATOM 0 HH TYR B 16 -0.332 -12.870 -12.675 1.00 0.00 H new ATOM 565 N LEU B 17 4.757 -10.113 -6.371 1.00 0.00 N ATOM 566 CA LEU B 17 6.096 -10.661 -6.027 1.00 0.00 C ATOM 567 C LEU B 17 6.196 -11.038 -4.543 1.00 0.00 C ATOM 568 O LEU B 17 6.608 -12.132 -4.211 1.00 0.00 O ATOM 569 CB LEU B 17 7.145 -9.603 -6.372 1.00 0.00 C ATOM 570 CG LEU B 17 8.524 -10.245 -6.549 1.00 0.00 C ATOM 571 CD1 LEU B 17 8.412 -11.512 -7.399 1.00 0.00 C ATOM 572 CD2 LEU B 17 9.442 -9.249 -7.257 1.00 0.00 C ATOM 0 H LEU B 17 4.690 -9.095 -6.354 1.00 0.00 H new ATOM 0 HA LEU B 17 6.263 -11.574 -6.599 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.859 -9.085 -7.288 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.186 -8.853 -5.582 1.00 0.00 H new ATOM 0 HG LEU B 17 8.928 -10.508 -5.571 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.399 -11.959 -7.518 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.748 -12.223 -6.907 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.009 -11.258 -8.379 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.428 -9.694 -7.389 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.023 -8.998 -8.232 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.530 -8.344 -6.656 1.00 0.00 H new ATOM 584 N VAL B 18 5.848 -10.159 -3.642 1.00 0.00 N ATOM 585 CA VAL B 18 5.964 -10.522 -2.198 1.00 0.00 C ATOM 586 C VAL B 18 5.219 -11.826 -1.939 1.00 0.00 C ATOM 587 O VAL B 18 5.726 -12.738 -1.316 1.00 0.00 O ATOM 588 CB VAL B 18 5.369 -9.418 -1.331 1.00 0.00 C ATOM 589 CG1 VAL B 18 6.109 -8.108 -1.589 1.00 0.00 C ATOM 590 CG2 VAL B 18 3.895 -9.241 -1.672 1.00 0.00 C ATOM 0 H VAL B 18 5.495 -9.222 -3.836 1.00 0.00 H new ATOM 0 HA VAL B 18 7.017 -10.645 -1.947 1.00 0.00 H new ATOM 0 HB VAL B 18 5.470 -9.691 -0.281 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.682 -7.320 -0.968 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.164 -8.232 -1.344 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.010 -7.835 -2.640 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.470 -8.452 -1.052 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.795 -8.970 -2.723 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.364 -10.174 -1.485 1.00 0.00 H new ATOM 600 N CYS B 19 4.021 -11.915 -2.420 1.00 0.00 N ATOM 601 CA CYS B 19 3.216 -13.148 -2.224 1.00 0.00 C ATOM 602 C CYS B 19 3.169 -13.918 -3.540 1.00 0.00 C ATOM 603 O CYS B 19 3.723 -14.991 -3.669 1.00 0.00 O ATOM 604 CB CYS B 19 1.796 -12.762 -1.813 1.00 0.00 C ATOM 605 SG CYS B 19 1.606 -12.943 -0.023 1.00 0.00 S ATOM 0 H CYS B 19 3.555 -11.178 -2.949 1.00 0.00 H new ATOM 0 HA CYS B 19 3.664 -13.767 -1.447 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.589 -11.733 -2.108 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.073 -13.393 -2.330 1.00 0.00 H new ATOM 610 N GLY B 20 2.515 -13.368 -4.525 1.00 0.00 N ATOM 611 CA GLY B 20 2.433 -14.051 -5.843 1.00 0.00 C ATOM 612 C GLY B 20 1.710 -15.390 -5.689 1.00 0.00 C ATOM 613 O GLY B 20 0.504 -15.474 -5.812 1.00 0.00 O ATOM 0 H GLY B 20 2.032 -12.471 -4.472 1.00 0.00 H new ATOM 0 HA2 GLY B 20 1.902 -13.421 -6.557 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.434 -14.212 -6.242 1.00 0.00 H new ATOM 617 N GLU B 21 2.440 -16.441 -5.428 1.00 0.00 N ATOM 618 CA GLU B 21 1.805 -17.774 -5.274 1.00 0.00 C ATOM 619 C GLU B 21 0.912 -17.784 -4.032 1.00 0.00 C ATOM 620 O GLU B 21 0.141 -18.700 -3.818 1.00 0.00 O ATOM 621 CB GLU B 21 2.900 -18.827 -5.123 1.00 0.00 C ATOM 622 CG GLU B 21 4.003 -18.298 -4.204 1.00 0.00 C ATOM 623 CD GLU B 21 5.258 -18.003 -5.026 1.00 0.00 C ATOM 624 OE1 GLU B 21 5.283 -16.977 -5.686 1.00 0.00 O ATOM 625 OE2 GLU B 21 6.174 -18.808 -4.984 1.00 0.00 O ATOM 0 H GLU B 21 3.454 -16.430 -5.315 1.00 0.00 H new ATOM 0 HA GLU B 21 1.195 -17.993 -6.151 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.480 -19.745 -4.712 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.315 -19.076 -6.100 1.00 0.00 H new ATOM 0 HG2 GLU B 21 3.666 -17.393 -3.698 1.00 0.00 H new ATOM 0 HG3 GLU B 21 4.227 -19.031 -3.429 1.00 0.00 H new ATOM 632 N ARG B 22 1.010 -16.778 -3.208 1.00 0.00 N ATOM 633 CA ARG B 22 0.167 -16.739 -1.979 1.00 0.00 C ATOM 634 C ARG B 22 -1.169 -16.058 -2.291 1.00 0.00 C ATOM 635 O ARG B 22 -1.932 -15.735 -1.403 1.00 0.00 O ATOM 636 CB ARG B 22 0.894 -15.955 -0.885 1.00 0.00 C ATOM 637 CG ARG B 22 0.912 -16.778 0.405 1.00 0.00 C ATOM 638 CD ARG B 22 -0.509 -17.238 0.739 1.00 0.00 C ATOM 639 NE ARG B 22 -0.551 -17.755 2.136 1.00 0.00 N ATOM 640 CZ ARG B 22 -0.589 -19.041 2.356 1.00 0.00 C ATOM 641 NH1 ARG B 22 -1.631 -19.735 1.987 1.00 0.00 N ATOM 642 NH2 ARG B 22 0.413 -19.632 2.946 1.00 0.00 N ATOM 0 H ARG B 22 1.636 -15.982 -3.332 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.017 -17.757 -1.637 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.913 -15.730 -1.200 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.395 -15.001 -0.714 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.567 -17.642 0.289 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.314 -16.181 1.224 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -1.207 -16.408 0.626 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.824 -18.016 0.043 1.00 0.00 H new ATOM 0 HE ARG B 22 -0.550 -17.103 2.921 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.415 -19.272 1.527 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -1.661 -20.740 2.159 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.227 -19.089 3.236 1.00 0.00 H new ATOM 0 HH22 ARG B 22 0.383 -20.637 3.118 1.00 0.00 H new ATOM 656 N GLY B 23 -1.459 -15.839 -3.543 1.00 0.00 N ATOM 657 CA GLY B 23 -2.747 -15.181 -3.903 1.00 0.00 C ATOM 658 C GLY B 23 -2.951 -13.943 -3.026 1.00 0.00 C ATOM 659 O GLY B 23 -3.535 -14.014 -1.964 1.00 0.00 O ATOM 0 H GLY B 23 -0.861 -16.086 -4.332 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.741 -14.897 -4.955 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.574 -15.877 -3.766 1.00 0.00 H new ATOM 663 N PHE B 24 -2.475 -12.809 -3.463 1.00 0.00 N ATOM 664 CA PHE B 24 -2.640 -11.572 -2.661 1.00 0.00 C ATOM 665 C PHE B 24 -4.113 -11.159 -2.661 1.00 0.00 C ATOM 666 O PHE B 24 -4.911 -11.672 -3.420 1.00 0.00 O ATOM 667 CB PHE B 24 -1.796 -10.463 -3.285 1.00 0.00 C ATOM 668 CG PHE B 24 -1.958 -10.486 -4.787 1.00 0.00 C ATOM 669 CD1 PHE B 24 -3.194 -10.162 -5.362 1.00 0.00 C ATOM 670 CD2 PHE B 24 -0.874 -10.832 -5.605 1.00 0.00 C ATOM 671 CE1 PHE B 24 -3.347 -10.186 -6.755 1.00 0.00 C ATOM 672 CE2 PHE B 24 -1.026 -10.856 -6.998 1.00 0.00 C ATOM 673 CZ PHE B 24 -2.262 -10.533 -7.572 1.00 0.00 C ATOM 0 H PHE B 24 -1.977 -12.690 -4.345 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.317 -11.748 -1.635 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.102 -9.494 -2.891 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.747 -10.598 -3.020 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.029 -9.894 -4.732 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.079 -11.080 -5.162 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.300 -9.937 -7.199 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -0.191 -11.123 -7.628 1.00 0.00 H new ATOM 0 HZ PHE B 24 -2.379 -10.551 -8.645 1.00 0.00 H new ATOM 683 N PHE B 25 -4.483 -10.231 -1.819 1.00 0.00 N ATOM 684 CA PHE B 25 -5.905 -9.790 -1.781 1.00 0.00 C ATOM 685 C PHE B 25 -6.066 -8.522 -2.613 1.00 0.00 C ATOM 686 O PHE B 25 -6.636 -8.537 -3.686 1.00 0.00 O ATOM 687 CB PHE B 25 -6.324 -9.511 -0.336 1.00 0.00 C ATOM 688 CG PHE B 25 -7.828 -9.399 -0.266 1.00 0.00 C ATOM 689 CD1 PHE B 25 -8.633 -10.370 -0.879 1.00 0.00 C ATOM 690 CD2 PHE B 25 -8.420 -8.325 0.411 1.00 0.00 C ATOM 691 CE1 PHE B 25 -10.029 -10.265 -0.814 1.00 0.00 C ATOM 692 CE2 PHE B 25 -9.817 -8.220 0.476 1.00 0.00 C ATOM 693 CZ PHE B 25 -10.621 -9.190 -0.137 1.00 0.00 C ATOM 0 H PHE B 25 -3.863 -9.762 -1.159 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.537 -10.578 -2.191 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.977 -10.312 0.317 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.862 -8.589 0.017 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.177 -11.198 -1.401 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.800 -7.577 0.883 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.649 -11.013 -1.286 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -10.273 -7.392 0.998 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.697 -9.109 -0.088 1.00 0.00 H new ATOM 703 N TYR B 26 -5.570 -7.427 -2.124 1.00 0.00 N ATOM 704 CA TYR B 26 -5.692 -6.151 -2.880 1.00 0.00 C ATOM 705 C TYR B 26 -7.157 -5.930 -3.245 1.00 0.00 C ATOM 706 O TYR B 26 -8.003 -6.772 -3.013 1.00 0.00 O ATOM 707 CB TYR B 26 -4.838 -6.237 -4.150 1.00 0.00 C ATOM 708 CG TYR B 26 -5.138 -5.096 -5.092 1.00 0.00 C ATOM 709 CD1 TYR B 26 -4.626 -3.817 -4.831 1.00 0.00 C ATOM 710 CD2 TYR B 26 -5.923 -5.316 -6.230 1.00 0.00 C ATOM 711 CE1 TYR B 26 -4.900 -2.760 -5.708 1.00 0.00 C ATOM 712 CE2 TYR B 26 -6.200 -4.259 -7.107 1.00 0.00 C ATOM 713 CZ TYR B 26 -5.688 -2.981 -6.846 1.00 0.00 C ATOM 714 OH TYR B 26 -5.956 -1.940 -7.712 1.00 0.00 O ATOM 0 H TYR B 26 -5.083 -7.357 -1.230 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.343 -5.316 -2.272 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.782 -6.222 -3.882 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.026 -7.186 -4.653 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.020 -3.647 -3.953 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.316 -6.302 -6.432 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -4.504 -1.775 -5.508 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.808 -4.429 -7.983 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.515 -2.263 -8.449 1.00 0.00 H new ATOM 724 N THR B 27 -7.461 -4.802 -3.800 1.00 0.00 N ATOM 725 CA THR B 27 -8.865 -4.503 -4.174 1.00 0.00 C ATOM 726 C THR B 27 -9.213 -5.211 -5.487 1.00 0.00 C ATOM 727 O THR B 27 -8.404 -5.921 -6.051 1.00 0.00 O ATOM 728 CB THR B 27 -9.008 -2.992 -4.343 1.00 0.00 C ATOM 729 OG1 THR B 27 -7.832 -2.473 -4.949 1.00 0.00 O ATOM 730 CG2 THR B 27 -9.205 -2.342 -2.973 1.00 0.00 C ATOM 0 H THR B 27 -6.791 -4.063 -4.015 1.00 0.00 H new ATOM 0 HA THR B 27 -9.544 -4.856 -3.398 1.00 0.00 H new ATOM 0 HB THR B 27 -9.870 -2.775 -4.974 1.00 0.00 H new ATOM 0 HG1 THR B 27 -7.480 -3.125 -5.591 1.00 0.00 H new ATOM 0 HG21 THR B 27 -9.307 -1.263 -3.093 1.00 0.00 H new ATOM 0 HG22 THR B 27 -10.105 -2.742 -2.507 1.00 0.00 H new ATOM 0 HG23 THR B 27 -8.343 -2.557 -2.341 1.00 0.00 H new