USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 357 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 44 TYR OH : rot 165:sc= -1.33! USER MOD Set 1.2: A 48 LYS NZ :NH3+ -118:sc= -0.0159 (180deg=-0.0416) USER MOD Set 2.1: A 7 ASN : amide:sc= -1.83 X(o=-2.4,f=-2.8!) USER MOD Set 2.2: A 40 LYS NZ :NH3+ -174:sc= -0.591 (180deg=-0.328) USER MOD Set 3.1: A 33 TYR OH : rot 165:sc= 0 USER MOD Set 3.2: A 38 TYR OH : rot 161:sc= 0.016 USER MOD Set 4.1: A 20 TYR OH : rot -116:sc= -0.409! USER MOD Set 4.2: A 29 GLN : amide:sc= -4.17! C(o=-4.6!,f=-13!) USER MOD Single : A 9 TYR OH : rot -2:sc= 1.66 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -67:sc= -1.84! USER MOD Single : A 21 ASN : amide:sc= -6.85! C(o=-6.9!,f=-11!) USER MOD Single : A 22 THR OG1 : rot -150:sc= -1.45 USER MOD Single : A 24 ASN : amide:sc= 0.00341 K(o=0.0034,f=-0.64) USER MOD Single : A 26 CYS SG : rot 52:sc= 0.906 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -3.76! C(o=-3.8!,f=-3.3!) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 ASN : amide:sc= -1.15! C(o=-1.1!,f=-1!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 K(o=0,f=-0.77) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 6 -9.027 11.993 0.928 1.00 0.00 N ATOM 2 CA GLY A 6 -8.152 10.843 0.569 1.00 0.00 C ATOM 3 C GLY A 6 -8.777 9.554 1.100 1.00 0.00 C ATOM 4 O GLY A 6 -9.976 9.465 1.273 1.00 0.00 O ATOM 0 HA2 GLY A 6 -8.032 10.785 -0.513 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -7.157 10.981 0.993 1.00 0.00 H new ATOM 8 N ASN A 7 -7.984 8.548 1.367 1.00 0.00 N ATOM 9 CA ASN A 7 -8.565 7.287 1.890 1.00 0.00 C ATOM 10 C ASN A 7 -7.492 6.416 2.522 1.00 0.00 C ATOM 11 O ASN A 7 -6.352 6.798 2.646 1.00 0.00 O ATOM 12 CB ASN A 7 -9.193 6.496 0.755 1.00 0.00 C ATOM 13 CG ASN A 7 -10.713 6.665 0.778 1.00 0.00 C ATOM 14 OD1 ASN A 7 -11.235 7.638 0.272 1.00 0.00 O ATOM 15 ND2 ASN A 7 -11.450 5.752 1.348 1.00 0.00 N ATOM 0 H ASN A 7 -6.971 8.549 1.246 1.00 0.00 H new ATOM 0 HA ASN A 7 -9.313 7.553 2.637 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -8.795 6.837 -0.201 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -8.935 5.441 0.849 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -12.465 5.855 1.369 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -11.012 4.935 1.773 1.00 0.00 H new ATOM 22 N PHE A 8 -7.857 5.219 2.880 1.00 0.00 N ATOM 23 CA PHE A 8 -6.871 4.276 3.473 1.00 0.00 C ATOM 24 C PHE A 8 -6.599 3.192 2.437 1.00 0.00 C ATOM 25 O PHE A 8 -7.466 2.853 1.657 1.00 0.00 O ATOM 26 CB PHE A 8 -7.450 3.645 4.744 1.00 0.00 C ATOM 27 CG PHE A 8 -7.582 4.697 5.819 1.00 0.00 C ATOM 28 CD1 PHE A 8 -8.545 5.705 5.700 1.00 0.00 C ATOM 29 CD2 PHE A 8 -6.742 4.660 6.939 1.00 0.00 C ATOM 30 CE1 PHE A 8 -8.668 6.678 6.700 1.00 0.00 C ATOM 31 CE2 PHE A 8 -6.864 5.634 7.939 1.00 0.00 C ATOM 32 CZ PHE A 8 -7.827 6.642 7.819 1.00 0.00 C ATOM 0 H PHE A 8 -8.803 4.850 2.787 1.00 0.00 H new ATOM 0 HA PHE A 8 -5.952 4.798 3.739 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.424 3.204 4.532 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.803 2.838 5.088 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -9.194 5.733 4.837 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.000 3.881 7.032 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -9.411 7.456 6.608 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -6.215 5.607 8.802 1.00 0.00 H new ATOM 0 HZ PHE A 8 -7.922 7.393 8.590 1.00 0.00 H new ATOM 42 N TYR A 9 -5.415 2.651 2.384 1.00 0.00 N ATOM 43 CA TYR A 9 -5.171 1.614 1.340 1.00 0.00 C ATOM 44 C TYR A 9 -4.251 0.502 1.826 1.00 0.00 C ATOM 45 O TYR A 9 -3.072 0.707 2.012 1.00 0.00 O ATOM 46 CB TYR A 9 -4.539 2.262 0.114 1.00 0.00 C ATOM 47 CG TYR A 9 -5.345 1.880 -1.091 1.00 0.00 C ATOM 48 CD1 TYR A 9 -5.471 0.533 -1.421 1.00 0.00 C ATOM 49 CD2 TYR A 9 -5.973 2.860 -1.867 1.00 0.00 C ATOM 50 CE1 TYR A 9 -6.225 0.156 -2.530 1.00 0.00 C ATOM 51 CE2 TYR A 9 -6.732 2.484 -2.982 1.00 0.00 C ATOM 52 CZ TYR A 9 -6.859 1.129 -3.313 1.00 0.00 C ATOM 53 OH TYR A 9 -7.605 0.752 -4.412 1.00 0.00 O ATOM 0 H TYR A 9 -4.628 2.870 2.995 1.00 0.00 H new ATOM 0 HA TYR A 9 -6.138 1.173 1.097 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -4.516 3.346 0.227 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -3.507 1.932 0.000 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -4.984 -0.219 -0.817 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -5.873 3.903 -1.607 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -6.321 -0.889 -2.787 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -7.218 3.237 -3.585 1.00 0.00 H new ATOM 0 HH TYR A 9 -7.560 -0.221 -4.520 1.00 0.00 H new ATOM 63 N ALA A 10 -4.770 -0.696 1.959 1.00 0.00 N ATOM 64 CA ALA A 10 -3.902 -1.837 2.366 1.00 0.00 C ATOM 65 C ALA A 10 -3.153 -2.264 1.109 1.00 0.00 C ATOM 66 O ALA A 10 -3.685 -2.939 0.257 1.00 0.00 O ATOM 67 CB ALA A 10 -4.768 -2.997 2.869 1.00 0.00 C ATOM 0 H ALA A 10 -5.751 -0.928 1.804 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.219 -1.554 3.167 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -4.127 -3.828 3.165 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -5.355 -2.668 3.727 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -5.439 -3.322 2.074 1.00 0.00 H new ATOM 73 N VAL A 11 -1.946 -1.804 0.950 1.00 0.00 N ATOM 74 CA VAL A 11 -1.204 -2.108 -0.304 1.00 0.00 C ATOM 75 C VAL A 11 0.135 -2.790 -0.055 1.00 0.00 C ATOM 76 O VAL A 11 0.739 -2.645 0.983 1.00 0.00 O ATOM 77 CB VAL A 11 -0.933 -0.784 -0.992 1.00 0.00 C ATOM 78 CG1 VAL A 11 -0.399 -1.048 -2.383 1.00 0.00 C ATOM 79 CG2 VAL A 11 -2.229 0.013 -1.069 1.00 0.00 C ATOM 0 H VAL A 11 -1.442 -1.234 1.629 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.809 -2.789 -0.902 1.00 0.00 H new ATOM 0 HB VAL A 11 -0.195 -0.212 -0.429 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -0.202 -0.100 -2.883 1.00 0.00 H new ATOM 0 HG12 VAL A 11 0.526 -1.621 -2.315 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -1.135 -1.613 -2.954 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.041 0.966 -1.563 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.969 -0.550 -1.637 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -2.605 0.194 -0.062 1.00 0.00 H new ATOM 89 N ARG A 12 0.628 -3.502 -1.035 1.00 0.00 N ATOM 90 CA ARG A 12 1.950 -4.157 -0.876 1.00 0.00 C ATOM 91 C ARG A 12 2.484 -4.576 -2.244 1.00 0.00 C ATOM 92 O ARG A 12 3.397 -3.972 -2.770 1.00 0.00 O ATOM 93 CB ARG A 12 1.822 -5.388 0.026 1.00 0.00 C ATOM 94 CG ARG A 12 3.160 -6.131 0.076 1.00 0.00 C ATOM 95 CD ARG A 12 3.931 -5.714 1.330 1.00 0.00 C ATOM 96 NE ARG A 12 5.377 -6.018 1.145 1.00 0.00 N ATOM 97 CZ ARG A 12 6.017 -5.538 0.115 1.00 0.00 C ATOM 98 NH1 ARG A 12 5.868 -4.286 -0.221 1.00 0.00 N ATOM 99 NH2 ARG A 12 6.804 -6.311 -0.584 1.00 0.00 N ATOM 0 H ARG A 12 0.170 -3.655 -1.934 1.00 0.00 H new ATOM 0 HA ARG A 12 2.642 -3.451 -0.417 1.00 0.00 H new ATOM 0 HB2 ARG A 12 1.525 -5.086 1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.042 -6.049 -0.352 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.990 -7.208 0.083 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.746 -5.906 -0.815 1.00 0.00 H new ATOM 0 HD2 ARG A 12 3.793 -4.649 1.518 1.00 0.00 H new ATOM 0 HD3 ARG A 12 3.545 -6.244 2.201 1.00 0.00 H new ATOM 0 HE ARG A 12 5.867 -6.601 1.823 1.00 0.00 H new ATOM 0 HH11 ARG A 12 5.251 -3.682 0.322 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.369 -3.911 -1.027 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.918 -7.291 -0.325 1.00 0.00 H new ATOM 0 HH22 ARG A 12 7.304 -5.935 -1.389 1.00 0.00 H new ATOM 113 N LYS A 13 1.921 -5.603 -2.821 1.00 0.00 N ATOM 114 CA LYS A 13 2.398 -6.071 -4.159 1.00 0.00 C ATOM 115 C LYS A 13 1.695 -7.381 -4.514 1.00 0.00 C ATOM 116 O LYS A 13 1.420 -7.660 -5.664 1.00 0.00 O ATOM 117 CB LYS A 13 3.909 -6.326 -4.120 1.00 0.00 C ATOM 118 CG LYS A 13 4.436 -6.476 -5.548 1.00 0.00 C ATOM 119 CD LYS A 13 4.742 -5.092 -6.125 1.00 0.00 C ATOM 120 CE LYS A 13 4.783 -5.172 -7.651 1.00 0.00 C ATOM 121 NZ LYS A 13 6.094 -4.658 -8.139 1.00 0.00 N ATOM 0 H LYS A 13 1.150 -6.140 -2.425 1.00 0.00 H new ATOM 0 HA LYS A 13 2.175 -5.304 -4.901 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.415 -5.501 -3.619 1.00 0.00 H new ATOM 0 HB3 LYS A 13 4.122 -7.227 -3.545 1.00 0.00 H new ATOM 0 HG2 LYS A 13 5.336 -7.091 -5.553 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.698 -6.986 -6.168 1.00 0.00 H new ATOM 0 HD2 LYS A 13 3.982 -4.378 -5.808 1.00 0.00 H new ATOM 0 HD3 LYS A 13 5.697 -4.731 -5.744 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.640 -6.203 -7.976 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.969 -4.587 -8.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.123 -4.712 -9.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.212 -3.669 -7.840 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.863 -5.234 -7.741 1.00 0.00 H new ATOM 135 N GLY A 14 1.404 -8.189 -3.529 1.00 0.00 N ATOM 136 CA GLY A 14 0.720 -9.483 -3.808 1.00 0.00 C ATOM 137 C GLY A 14 -0.086 -9.927 -2.582 1.00 0.00 C ATOM 138 O GLY A 14 -1.145 -10.507 -2.708 1.00 0.00 O ATOM 0 H GLY A 14 1.610 -8.009 -2.546 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.059 -9.376 -4.668 1.00 0.00 H new ATOM 0 HA3 GLY A 14 1.456 -10.245 -4.064 1.00 0.00 H new ATOM 142 N ARG A 15 0.404 -9.670 -1.397 1.00 0.00 N ATOM 143 CA ARG A 15 -0.349 -10.097 -0.182 1.00 0.00 C ATOM 144 C ARG A 15 -0.889 -8.874 0.567 1.00 0.00 C ATOM 145 O ARG A 15 -1.615 -9.004 1.532 1.00 0.00 O ATOM 146 CB ARG A 15 0.577 -10.896 0.737 1.00 0.00 C ATOM 147 CG ARG A 15 0.377 -12.390 0.477 1.00 0.00 C ATOM 148 CD ARG A 15 1.609 -13.161 0.947 1.00 0.00 C ATOM 149 NE ARG A 15 1.715 -14.438 0.187 1.00 0.00 N ATOM 150 CZ ARG A 15 2.827 -15.121 0.210 1.00 0.00 C ATOM 151 NH1 ARG A 15 3.839 -14.705 0.922 1.00 0.00 N ATOM 152 NH2 ARG A 15 2.927 -16.224 -0.481 1.00 0.00 N ATOM 0 H ARG A 15 1.285 -9.187 -1.219 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.189 -10.720 -0.487 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.616 -10.619 0.556 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.362 -10.664 1.780 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.509 -12.745 1.003 1.00 0.00 H new ATOM 0 HG3 ARG A 15 0.209 -12.565 -0.586 1.00 0.00 H new ATOM 0 HD2 ARG A 15 2.506 -12.560 0.797 1.00 0.00 H new ATOM 0 HD3 ARG A 15 1.537 -13.366 2.015 1.00 0.00 H new ATOM 0 HE ARG A 15 0.918 -14.779 -0.351 1.00 0.00 H new ATOM 0 HH11 ARG A 15 3.762 -13.844 1.463 1.00 0.00 H new ATOM 0 HH12 ARG A 15 4.706 -15.241 0.938 1.00 0.00 H new ATOM 0 HH21 ARG A 15 2.137 -16.551 -1.038 1.00 0.00 H new ATOM 0 HH22 ARG A 15 3.795 -16.759 -0.464 1.00 0.00 H new ATOM 166 N GLU A 16 -0.552 -7.688 0.136 1.00 0.00 N ATOM 167 CA GLU A 16 -1.066 -6.477 0.838 1.00 0.00 C ATOM 168 C GLU A 16 -0.471 -6.427 2.252 1.00 0.00 C ATOM 169 O GLU A 16 -0.512 -7.397 2.984 1.00 0.00 O ATOM 170 CB GLU A 16 -2.609 -6.552 0.878 1.00 0.00 C ATOM 171 CG GLU A 16 -3.165 -6.125 2.247 1.00 0.00 C ATOM 172 CD GLU A 16 -4.651 -6.482 2.328 1.00 0.00 C ATOM 173 OE1 GLU A 16 -5.006 -7.558 1.876 1.00 0.00 O ATOM 174 OE2 GLU A 16 -5.408 -5.676 2.843 1.00 0.00 O ATOM 0 H GLU A 16 0.052 -7.506 -0.665 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.773 -5.567 0.314 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.025 -5.911 0.101 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.930 -7.570 0.657 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.616 -6.624 3.046 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.029 -5.053 2.388 1.00 0.00 H new ATOM 181 N THR A 17 0.083 -5.310 2.644 1.00 0.00 N ATOM 182 CA THR A 17 0.676 -5.224 4.013 1.00 0.00 C ATOM 183 C THR A 17 1.062 -3.780 4.380 1.00 0.00 C ATOM 184 O THR A 17 1.616 -3.544 5.436 1.00 0.00 O ATOM 185 CB THR A 17 1.926 -6.110 4.081 1.00 0.00 C ATOM 186 OG1 THR A 17 1.847 -7.120 3.085 1.00 0.00 O ATOM 187 CG2 THR A 17 2.023 -6.762 5.461 1.00 0.00 C ATOM 0 H THR A 17 0.151 -4.461 2.083 1.00 0.00 H new ATOM 0 HA THR A 17 -0.076 -5.565 4.725 1.00 0.00 H new ATOM 0 HB THR A 17 2.811 -5.497 3.909 1.00 0.00 H new ATOM 0 HG1 THR A 17 1.113 -7.733 3.298 1.00 0.00 H new ATOM 0 HG21 THR A 17 2.912 -7.391 5.505 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.088 -5.988 6.225 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.138 -7.373 5.638 1.00 0.00 H new ATOM 195 N GLY A 18 0.784 -2.805 3.550 1.00 0.00 N ATOM 196 CA GLY A 18 1.154 -1.412 3.920 1.00 0.00 C ATOM 197 C GLY A 18 -0.071 -0.526 3.752 1.00 0.00 C ATOM 198 O GLY A 18 -0.500 -0.252 2.650 1.00 0.00 O ATOM 0 H GLY A 18 0.324 -2.914 2.646 1.00 0.00 H new ATOM 0 HA2 GLY A 18 1.509 -1.375 4.950 1.00 0.00 H new ATOM 0 HA3 GLY A 18 1.968 -1.056 3.289 1.00 0.00 H new ATOM 202 N ILE A 19 -0.666 -0.103 4.830 1.00 0.00 N ATOM 203 CA ILE A 19 -1.886 0.719 4.704 1.00 0.00 C ATOM 204 C ILE A 19 -1.583 2.208 4.671 1.00 0.00 C ATOM 205 O ILE A 19 -0.927 2.746 5.542 1.00 0.00 O ATOM 206 CB ILE A 19 -2.820 0.454 5.872 1.00 0.00 C ATOM 207 CG1 ILE A 19 -2.729 -1.022 6.255 1.00 0.00 C ATOM 208 CG2 ILE A 19 -4.249 0.807 5.447 1.00 0.00 C ATOM 209 CD1 ILE A 19 -3.948 -1.427 7.076 1.00 0.00 C ATOM 0 H ILE A 19 -0.359 -0.292 5.784 1.00 0.00 H new ATOM 0 HA ILE A 19 -2.352 0.437 3.760 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.541 1.061 6.733 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -2.666 -1.636 5.356 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -1.819 -1.202 6.828 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -4.932 0.622 6.276 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -4.296 1.859 5.167 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -4.538 0.192 4.595 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.873 -2.481 7.344 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -3.992 -0.825 7.983 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -4.852 -1.265 6.489 1.00 0.00 H new ATOM 221 N TYR A 20 -2.121 2.889 3.701 1.00 0.00 N ATOM 222 CA TYR A 20 -1.940 4.358 3.641 1.00 0.00 C ATOM 223 C TYR A 20 -3.209 4.981 4.178 1.00 0.00 C ATOM 224 O TYR A 20 -4.137 4.292 4.555 1.00 0.00 O ATOM 225 CB TYR A 20 -1.778 4.842 2.211 1.00 0.00 C ATOM 226 CG TYR A 20 -0.687 4.063 1.510 1.00 0.00 C ATOM 227 CD1 TYR A 20 0.658 4.329 1.800 1.00 0.00 C ATOM 228 CD2 TYR A 20 -1.018 3.084 0.569 1.00 0.00 C ATOM 229 CE1 TYR A 20 1.669 3.612 1.149 1.00 0.00 C ATOM 230 CE2 TYR A 20 -0.007 2.368 -0.084 1.00 0.00 C ATOM 231 CZ TYR A 20 1.336 2.631 0.207 1.00 0.00 C ATOM 232 OH TYR A 20 2.332 1.925 -0.437 1.00 0.00 O ATOM 0 H TYR A 20 -2.679 2.488 2.947 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.051 4.630 4.209 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.719 4.727 1.673 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -1.536 5.905 2.205 1.00 0.00 H new ATOM 0 HD1 TYR A 20 0.915 5.087 2.525 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.055 2.879 0.345 1.00 0.00 H new ATOM 0 HE1 TYR A 20 2.706 3.816 1.373 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -0.264 1.613 -0.812 1.00 0.00 H new ATOM 0 HH TYR A 20 2.305 2.122 -1.397 1.00 0.00 H new ATOM 242 N ASN A 21 -3.263 6.272 4.210 1.00 0.00 N ATOM 243 CA ASN A 21 -4.458 6.948 4.721 1.00 0.00 C ATOM 244 C ASN A 21 -4.425 8.371 4.189 1.00 0.00 C ATOM 245 O ASN A 21 -4.327 9.330 4.928 1.00 0.00 O ATOM 246 CB ASN A 21 -4.343 6.924 6.220 1.00 0.00 C ATOM 247 CG ASN A 21 -5.291 7.947 6.849 1.00 0.00 C ATOM 248 OD1 ASN A 21 -6.146 8.492 6.180 1.00 0.00 O ATOM 249 ND2 ASN A 21 -5.175 8.233 8.118 1.00 0.00 N ATOM 0 H ASN A 21 -2.516 6.892 3.898 1.00 0.00 H new ATOM 0 HA ASN A 21 -5.393 6.478 4.416 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.577 5.927 6.592 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -3.317 7.142 6.515 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.802 8.914 8.547 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -4.457 7.776 8.680 1.00 0.00 H new ATOM 256 N THR A 22 -4.469 8.504 2.897 1.00 0.00 N ATOM 257 CA THR A 22 -4.402 9.841 2.290 1.00 0.00 C ATOM 258 C THR A 22 -4.958 9.789 0.878 1.00 0.00 C ATOM 259 O THR A 22 -5.149 8.732 0.312 1.00 0.00 O ATOM 260 CB THR A 22 -2.941 10.279 2.224 1.00 0.00 C ATOM 261 OG1 THR A 22 -2.236 9.740 3.333 1.00 0.00 O ATOM 262 CG2 THR A 22 -2.859 11.798 2.255 1.00 0.00 C ATOM 0 H THR A 22 -4.549 7.732 2.236 1.00 0.00 H new ATOM 0 HA THR A 22 -4.984 10.542 2.888 1.00 0.00 H new ATOM 0 HB THR A 22 -2.495 9.915 1.298 1.00 0.00 H new ATOM 0 HG1 THR A 22 -1.503 10.342 3.578 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.815 12.107 2.208 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.398 12.209 1.401 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.305 12.168 3.178 1.00 0.00 H new ATOM 270 N TRP A 23 -5.178 10.924 0.288 1.00 0.00 N ATOM 271 CA TRP A 23 -5.662 10.935 -1.109 1.00 0.00 C ATOM 272 C TRP A 23 -4.452 10.667 -1.992 1.00 0.00 C ATOM 273 O TRP A 23 -4.466 9.832 -2.874 1.00 0.00 O ATOM 274 CB TRP A 23 -6.255 12.298 -1.449 1.00 0.00 C ATOM 275 CG TRP A 23 -6.606 12.328 -2.899 1.00 0.00 C ATOM 276 CD1 TRP A 23 -6.341 13.347 -3.748 1.00 0.00 C ATOM 277 CD2 TRP A 23 -7.280 11.307 -3.682 1.00 0.00 C ATOM 278 NE1 TRP A 23 -6.808 13.011 -5.007 1.00 0.00 N ATOM 279 CE2 TRP A 23 -7.395 11.760 -5.016 1.00 0.00 C ATOM 280 CE3 TRP A 23 -7.795 10.040 -3.363 1.00 0.00 C ATOM 281 CZ2 TRP A 23 -8.001 10.981 -6.003 1.00 0.00 C ATOM 282 CZ3 TRP A 23 -8.406 9.252 -4.352 1.00 0.00 C ATOM 283 CH2 TRP A 23 -8.508 9.722 -5.670 1.00 0.00 C ATOM 0 H TRP A 23 -5.044 11.842 0.713 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.438 10.184 -1.259 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.142 12.484 -0.843 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -5.540 13.088 -1.218 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -5.846 14.271 -3.487 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -6.729 13.613 -5.827 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -7.721 9.669 -2.351 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -8.077 11.348 -7.016 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -8.799 8.279 -4.097 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -8.978 9.111 -6.427 1.00 0.00 H new ATOM 294 N ASN A 24 -3.396 11.384 -1.730 1.00 0.00 N ATOM 295 CA ASN A 24 -2.147 11.215 -2.501 1.00 0.00 C ATOM 296 C ASN A 24 -1.602 9.810 -2.268 1.00 0.00 C ATOM 297 O ASN A 24 -1.479 9.024 -3.185 1.00 0.00 O ATOM 298 CB ASN A 24 -1.120 12.245 -2.033 1.00 0.00 C ATOM 299 CG ASN A 24 -1.634 13.654 -2.328 1.00 0.00 C ATOM 300 OD1 ASN A 24 -2.422 14.196 -1.580 1.00 0.00 O ATOM 301 ND2 ASN A 24 -1.219 14.275 -3.398 1.00 0.00 N ATOM 0 H ASN A 24 -3.351 12.093 -0.998 1.00 0.00 H new ATOM 0 HA ASN A 24 -2.346 11.359 -3.563 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -0.936 12.131 -0.965 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -0.169 12.081 -2.539 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -1.557 15.215 -3.605 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -0.557 13.821 -4.027 1.00 0.00 H new ATOM 308 N GLU A 25 -1.287 9.481 -1.041 1.00 0.00 N ATOM 309 CA GLU A 25 -0.764 8.125 -0.745 1.00 0.00 C ATOM 310 C GLU A 25 -1.603 7.104 -1.505 1.00 0.00 C ATOM 311 O GLU A 25 -1.109 6.117 -2.008 1.00 0.00 O ATOM 312 CB GLU A 25 -0.893 7.861 0.749 1.00 0.00 C ATOM 313 CG GLU A 25 0.005 8.820 1.530 1.00 0.00 C ATOM 314 CD GLU A 25 0.500 8.130 2.802 1.00 0.00 C ATOM 315 OE1 GLU A 25 -0.275 7.398 3.395 1.00 0.00 O ATOM 316 OE2 GLU A 25 1.645 8.345 3.161 1.00 0.00 O ATOM 0 H GLU A 25 -1.372 10.099 -0.234 1.00 0.00 H new ATOM 0 HA GLU A 25 0.281 8.050 -1.045 1.00 0.00 H new ATOM 0 HB2 GLU A 25 -1.930 7.986 1.060 1.00 0.00 H new ATOM 0 HB3 GLU A 25 -0.616 6.830 0.969 1.00 0.00 H new ATOM 0 HG2 GLU A 25 0.852 9.125 0.915 1.00 0.00 H new ATOM 0 HG3 GLU A 25 -0.546 9.725 1.785 1.00 0.00 H new ATOM 323 N CYS A 26 -2.876 7.345 -1.591 1.00 0.00 N ATOM 324 CA CYS A 26 -3.764 6.406 -2.316 1.00 0.00 C ATOM 325 C CYS A 26 -3.413 6.417 -3.794 1.00 0.00 C ATOM 326 O CYS A 26 -2.628 5.624 -4.272 1.00 0.00 O ATOM 327 CB CYS A 26 -5.216 6.840 -2.114 1.00 0.00 C ATOM 328 SG CYS A 26 -6.293 5.891 -3.216 1.00 0.00 S ATOM 0 H CYS A 26 -3.342 8.158 -1.187 1.00 0.00 H new ATOM 0 HA CYS A 26 -3.633 5.394 -1.931 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -5.512 6.684 -1.077 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -5.319 7.906 -2.318 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.049 4.622 -3.074 1.00 0.00 H new ATOM 334 N LYS A 27 -3.987 7.318 -4.510 1.00 0.00 N ATOM 335 CA LYS A 27 -3.718 7.430 -5.954 1.00 0.00 C ATOM 336 C LYS A 27 -2.213 7.341 -6.226 1.00 0.00 C ATOM 337 O LYS A 27 -1.780 6.650 -7.127 1.00 0.00 O ATOM 338 CB LYS A 27 -4.245 8.786 -6.368 1.00 0.00 C ATOM 339 CG LYS A 27 -5.624 8.636 -7.011 1.00 0.00 C ATOM 340 CD LYS A 27 -5.493 8.737 -8.533 1.00 0.00 C ATOM 341 CE LYS A 27 -6.885 8.795 -9.163 1.00 0.00 C ATOM 342 NZ LYS A 27 -7.449 7.419 -9.246 1.00 0.00 N ATOM 0 H LYS A 27 -4.651 8.002 -4.147 1.00 0.00 H new ATOM 0 HA LYS A 27 -4.195 6.625 -6.513 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -4.309 9.441 -5.499 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -3.556 9.254 -7.071 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.062 7.677 -6.736 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -6.295 9.411 -6.641 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -4.924 9.627 -8.801 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -4.943 7.879 -8.919 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -7.539 9.433 -8.568 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -6.828 9.237 -10.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.396 7.457 -9.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -6.828 6.824 -9.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.517 7.014 -8.291 1.00 0.00 H new ATOM 356 N ASN A 28 -1.409 8.030 -5.459 1.00 0.00 N ATOM 357 CA ASN A 28 0.063 7.973 -5.689 1.00 0.00 C ATOM 358 C ASN A 28 0.528 6.520 -5.627 1.00 0.00 C ATOM 359 O ASN A 28 1.135 6.013 -6.549 1.00 0.00 O ATOM 360 CB ASN A 28 0.789 8.784 -4.613 1.00 0.00 C ATOM 361 CG ASN A 28 0.491 10.278 -4.786 1.00 0.00 C ATOM 362 OD1 ASN A 28 1.024 11.098 -4.064 1.00 0.00 O ATOM 363 ND2 ASN A 28 -0.338 10.676 -5.717 1.00 0.00 N ATOM 0 H ASN A 28 -1.707 8.627 -4.687 1.00 0.00 H new ATOM 0 HA ASN A 28 0.291 8.392 -6.669 1.00 0.00 H new ATOM 0 HB2 ASN A 28 0.472 8.455 -3.623 1.00 0.00 H new ATOM 0 HB3 ASN A 28 1.863 8.610 -4.679 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -0.534 11.670 -5.834 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -0.788 9.992 -6.326 1.00 0.00 H new ATOM 370 N GLN A 29 0.245 5.840 -4.550 1.00 0.00 N ATOM 371 CA GLN A 29 0.671 4.420 -4.443 1.00 0.00 C ATOM 372 C GLN A 29 -0.003 3.616 -5.555 1.00 0.00 C ATOM 373 O GLN A 29 0.477 2.579 -5.966 1.00 0.00 O ATOM 374 CB GLN A 29 0.262 3.865 -3.076 1.00 0.00 C ATOM 375 CG GLN A 29 0.976 4.651 -1.971 1.00 0.00 C ATOM 376 CD GLN A 29 2.438 4.207 -1.891 1.00 0.00 C ATOM 377 OE1 GLN A 29 2.796 3.163 -2.398 1.00 0.00 O ATOM 378 NE2 GLN A 29 3.304 4.959 -1.268 1.00 0.00 N ATOM 0 H GLN A 29 -0.261 6.206 -3.744 1.00 0.00 H new ATOM 0 HA GLN A 29 1.754 4.347 -4.545 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -0.818 3.939 -2.950 1.00 0.00 H new ATOM 0 HB3 GLN A 29 0.519 2.808 -3.009 1.00 0.00 H new ATOM 0 HG2 GLN A 29 0.920 5.720 -2.177 1.00 0.00 H new ATOM 0 HG3 GLN A 29 0.481 4.484 -1.014 1.00 0.00 H new ATOM 0 HE21 GLN A 29 3.005 5.836 -0.842 1.00 0.00 H new ATOM 0 HE22 GLN A 29 4.280 4.670 -1.207 1.00 0.00 H new ATOM 387 N VAL A 30 -1.114 4.096 -6.050 1.00 0.00 N ATOM 388 CA VAL A 30 -1.820 3.369 -7.140 1.00 0.00 C ATOM 389 C VAL A 30 -2.718 4.344 -7.908 1.00 0.00 C ATOM 390 O VAL A 30 -3.846 4.593 -7.532 1.00 0.00 O ATOM 391 CB VAL A 30 -2.673 2.253 -6.532 1.00 0.00 C ATOM 392 CG1 VAL A 30 -1.763 1.198 -5.901 1.00 0.00 C ATOM 393 CG2 VAL A 30 -3.577 2.840 -5.451 1.00 0.00 C ATOM 0 H VAL A 30 -1.561 4.960 -5.745 1.00 0.00 H new ATOM 0 HA VAL A 30 -1.090 2.937 -7.825 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.278 1.795 -7.314 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.372 0.404 -5.468 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -1.109 0.778 -6.665 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -1.159 1.659 -5.119 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -4.186 2.047 -5.016 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -2.965 3.296 -4.673 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -4.227 3.596 -5.891 1.00 0.00 H new ATOM 403 N ASP A 31 -2.226 4.898 -8.987 1.00 0.00 N ATOM 404 CA ASP A 31 -3.048 5.855 -9.780 1.00 0.00 C ATOM 405 C ASP A 31 -3.161 5.356 -11.219 1.00 0.00 C ATOM 406 O ASP A 31 -4.215 5.379 -11.821 1.00 0.00 O ATOM 407 CB ASP A 31 -2.380 7.233 -9.757 1.00 0.00 C ATOM 408 CG ASP A 31 -2.962 8.115 -10.866 1.00 0.00 C ATOM 409 OD1 ASP A 31 -4.071 8.592 -10.695 1.00 0.00 O ATOM 410 OD2 ASP A 31 -2.288 8.295 -11.867 1.00 0.00 O ATOM 0 H ASP A 31 -1.289 4.727 -9.352 1.00 0.00 H new ATOM 0 HA ASP A 31 -4.046 5.931 -9.349 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -2.534 7.705 -8.787 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -1.304 7.127 -9.892 1.00 0.00 H new ATOM 415 N GLY A 32 -2.077 4.906 -11.765 1.00 0.00 N ATOM 416 CA GLY A 32 -2.092 4.396 -13.167 1.00 0.00 C ATOM 417 C GLY A 32 -1.683 2.923 -13.176 1.00 0.00 C ATOM 418 O GLY A 32 -2.103 2.171 -14.030 1.00 0.00 O ATOM 0 H GLY A 32 -1.169 4.866 -11.302 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -3.087 4.511 -13.597 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -1.408 4.978 -13.785 1.00 0.00 H new ATOM 422 N TYR A 33 -0.871 2.532 -12.218 1.00 0.00 N ATOM 423 CA TYR A 33 -0.388 1.112 -12.091 1.00 0.00 C ATOM 424 C TYR A 33 -0.988 0.202 -13.167 1.00 0.00 C ATOM 425 O TYR A 33 -2.184 -0.006 -13.223 1.00 0.00 O ATOM 426 CB TYR A 33 -0.796 0.582 -10.719 1.00 0.00 C ATOM 427 CG TYR A 33 -2.235 0.957 -10.453 1.00 0.00 C ATOM 428 CD1 TYR A 33 -2.562 2.275 -10.113 1.00 0.00 C ATOM 429 CD2 TYR A 33 -3.243 -0.009 -10.554 1.00 0.00 C ATOM 430 CE1 TYR A 33 -3.896 2.627 -9.871 1.00 0.00 C ATOM 431 CE2 TYR A 33 -4.576 0.343 -10.314 1.00 0.00 C ATOM 432 CZ TYR A 33 -4.903 1.660 -9.973 1.00 0.00 C ATOM 433 OH TYR A 33 -6.218 2.006 -9.737 1.00 0.00 O ATOM 0 H TYR A 33 -0.512 3.157 -11.496 1.00 0.00 H new ATOM 0 HA TYR A 33 0.695 1.110 -12.215 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -0.677 -0.501 -10.683 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -0.150 0.999 -9.947 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.785 3.021 -10.037 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -2.992 -1.026 -10.817 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -4.147 3.643 -9.606 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -5.353 -0.403 -10.392 1.00 0.00 H new ATOM 0 HH TYR A 33 -6.808 1.301 -10.076 1.00 0.00 H new ATOM 443 N GLY A 34 -0.164 -0.350 -14.017 1.00 0.00 N ATOM 444 CA GLY A 34 -0.688 -1.250 -15.083 1.00 0.00 C ATOM 445 C GLY A 34 -1.271 -2.513 -14.446 1.00 0.00 C ATOM 446 O GLY A 34 -2.090 -3.194 -15.030 1.00 0.00 O ATOM 0 H GLY A 34 0.847 -0.217 -14.019 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -1.454 -0.736 -15.663 1.00 0.00 H new ATOM 0 HA3 GLY A 34 0.111 -1.515 -15.775 1.00 0.00 H new ATOM 450 N GLY A 35 -0.856 -2.831 -13.249 1.00 0.00 N ATOM 451 CA GLY A 35 -1.388 -4.051 -12.574 1.00 0.00 C ATOM 452 C GLY A 35 -0.899 -4.091 -11.122 1.00 0.00 C ATOM 453 O GLY A 35 -0.309 -5.058 -10.684 1.00 0.00 O ATOM 0 H GLY A 35 -0.172 -2.300 -12.710 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -2.478 -4.048 -12.601 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -1.059 -4.945 -13.104 1.00 0.00 H new ATOM 457 N ALA A 36 -1.136 -3.046 -10.376 1.00 0.00 N ATOM 458 CA ALA A 36 -0.680 -3.022 -8.954 1.00 0.00 C ATOM 459 C ALA A 36 -1.580 -3.896 -8.092 1.00 0.00 C ATOM 460 O ALA A 36 -2.697 -4.209 -8.452 1.00 0.00 O ATOM 461 CB ALA A 36 -0.771 -1.600 -8.400 1.00 0.00 C ATOM 0 H ALA A 36 -1.625 -2.207 -10.689 1.00 0.00 H new ATOM 0 HA ALA A 36 0.347 -3.387 -8.929 1.00 0.00 H new ATOM 0 HB1 ALA A 36 -0.437 -1.592 -7.363 1.00 0.00 H new ATOM 0 HB2 ALA A 36 -0.138 -0.938 -8.991 1.00 0.00 H new ATOM 0 HB3 ALA A 36 -1.804 -1.255 -8.451 1.00 0.00 H new ATOM 467 N ILE A 37 -1.120 -4.240 -6.924 1.00 0.00 N ATOM 468 CA ILE A 37 -1.968 -5.033 -6.006 1.00 0.00 C ATOM 469 C ILE A 37 -2.384 -4.122 -4.874 1.00 0.00 C ATOM 470 O ILE A 37 -1.582 -3.382 -4.340 1.00 0.00 O ATOM 471 CB ILE A 37 -1.202 -6.238 -5.422 1.00 0.00 C ATOM 472 CG1 ILE A 37 -2.163 -7.420 -5.341 1.00 0.00 C ATOM 473 CG2 ILE A 37 -0.681 -5.934 -4.001 1.00 0.00 C ATOM 474 CD1 ILE A 37 -3.396 -6.997 -4.535 1.00 0.00 C ATOM 0 H ILE A 37 -0.193 -4.005 -6.569 1.00 0.00 H new ATOM 0 HA ILE A 37 -2.827 -5.420 -6.555 1.00 0.00 H new ATOM 0 HB ILE A 37 -0.350 -6.458 -6.065 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -2.456 -7.738 -6.342 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -1.675 -8.272 -4.866 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -0.146 -6.802 -3.616 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -0.007 -5.078 -4.036 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -1.522 -5.707 -3.346 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -4.092 -7.833 -4.469 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -3.090 -6.699 -3.532 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -3.884 -6.157 -5.030 1.00 0.00 H new ATOM 486 N TYR A 38 -3.598 -4.181 -4.465 1.00 0.00 N ATOM 487 CA TYR A 38 -3.975 -3.324 -3.337 1.00 0.00 C ATOM 488 C TYR A 38 -5.368 -3.664 -2.814 1.00 0.00 C ATOM 489 O TYR A 38 -6.234 -4.122 -3.534 1.00 0.00 O ATOM 490 CB TYR A 38 -3.924 -1.876 -3.783 1.00 0.00 C ATOM 491 CG TYR A 38 -4.815 -1.655 -4.990 1.00 0.00 C ATOM 492 CD1 TYR A 38 -6.207 -1.811 -4.891 1.00 0.00 C ATOM 493 CD2 TYR A 38 -4.245 -1.275 -6.211 1.00 0.00 C ATOM 494 CE1 TYR A 38 -7.021 -1.586 -6.006 1.00 0.00 C ATOM 495 CE2 TYR A 38 -5.061 -1.049 -7.326 1.00 0.00 C ATOM 496 CZ TYR A 38 -6.449 -1.203 -7.224 1.00 0.00 C ATOM 497 OH TYR A 38 -7.252 -0.979 -8.323 1.00 0.00 O ATOM 0 H TYR A 38 -4.334 -4.772 -4.852 1.00 0.00 H new ATOM 0 HA TYR A 38 -3.272 -3.491 -2.521 1.00 0.00 H new ATOM 0 HB2 TYR A 38 -4.242 -1.227 -2.967 1.00 0.00 H new ATOM 0 HB3 TYR A 38 -2.898 -1.601 -4.027 1.00 0.00 H new ATOM 0 HD1 TYR A 38 -6.650 -2.106 -3.951 1.00 0.00 H new ATOM 0 HD2 TYR A 38 -3.175 -1.156 -6.293 1.00 0.00 H new ATOM 0 HE1 TYR A 38 -8.091 -1.708 -5.927 1.00 0.00 H new ATOM 0 HE2 TYR A 38 -4.619 -0.755 -8.267 1.00 0.00 H new ATOM 0 HH TYR A 38 -6.763 -0.443 -8.982 1.00 0.00 H new ATOM 507 N LYS A 39 -5.580 -3.414 -1.553 1.00 0.00 N ATOM 508 CA LYS A 39 -6.900 -3.676 -0.926 1.00 0.00 C ATOM 509 C LYS A 39 -7.405 -2.356 -0.348 1.00 0.00 C ATOM 510 O LYS A 39 -7.134 -2.013 0.788 1.00 0.00 O ATOM 511 CB LYS A 39 -6.744 -4.710 0.194 1.00 0.00 C ATOM 512 CG LYS A 39 -6.147 -6.006 -0.365 1.00 0.00 C ATOM 513 CD LYS A 39 -6.903 -6.437 -1.627 1.00 0.00 C ATOM 514 CE LYS A 39 -7.339 -7.898 -1.492 1.00 0.00 C ATOM 515 NZ LYS A 39 -8.762 -7.952 -1.049 1.00 0.00 N ATOM 0 H LYS A 39 -4.878 -3.031 -0.920 1.00 0.00 H new ATOM 0 HA LYS A 39 -7.605 -4.067 -1.660 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -6.100 -4.313 0.979 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -7.713 -4.914 0.649 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -5.092 -5.858 -0.597 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -6.201 -6.794 0.387 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.774 -5.799 -1.776 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.266 -6.317 -2.503 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.224 -8.413 -2.446 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -6.703 -8.414 -0.773 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.059 -8.944 -0.957 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -8.858 -7.475 -0.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -9.363 -7.474 -1.751 1.00 0.00 H new ATOM 529 N LYS A 40 -8.112 -1.599 -1.137 1.00 0.00 N ATOM 530 CA LYS A 40 -8.615 -0.281 -0.666 1.00 0.00 C ATOM 531 C LYS A 40 -9.267 -0.417 0.708 1.00 0.00 C ATOM 532 O LYS A 40 -9.791 -1.453 1.065 1.00 0.00 O ATOM 533 CB LYS A 40 -9.638 0.258 -1.662 1.00 0.00 C ATOM 534 CG LYS A 40 -9.306 1.713 -1.979 1.00 0.00 C ATOM 535 CD LYS A 40 -10.493 2.597 -1.590 1.00 0.00 C ATOM 536 CE LYS A 40 -10.623 3.755 -2.583 1.00 0.00 C ATOM 537 NZ LYS A 40 -10.678 5.044 -1.836 1.00 0.00 N ATOM 0 H LYS A 40 -8.365 -1.839 -2.096 1.00 0.00 H new ATOM 0 HA LYS A 40 -7.774 0.408 -0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.625 -0.338 -2.574 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.643 0.183 -1.247 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -8.414 2.022 -1.434 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -9.086 1.825 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -11.410 2.008 -1.582 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -10.354 2.985 -0.581 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -9.777 3.756 -3.270 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.523 3.633 -3.186 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -10.868 5.822 -2.500 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.437 5.002 -1.126 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -9.768 5.209 -1.361 1.00 0.00 H new ATOM 551 N PHE A 41 -9.235 0.634 1.479 1.00 0.00 N ATOM 552 CA PHE A 41 -9.845 0.590 2.832 1.00 0.00 C ATOM 553 C PHE A 41 -10.168 2.005 3.301 1.00 0.00 C ATOM 554 O PHE A 41 -9.620 2.986 2.821 1.00 0.00 O ATOM 555 CB PHE A 41 -8.872 -0.041 3.807 1.00 0.00 C ATOM 556 CG PHE A 41 -9.342 -1.439 4.132 1.00 0.00 C ATOM 557 CD1 PHE A 41 -10.478 -1.625 4.926 1.00 0.00 C ATOM 558 CD2 PHE A 41 -8.646 -2.549 3.635 1.00 0.00 C ATOM 559 CE1 PHE A 41 -10.921 -2.918 5.226 1.00 0.00 C ATOM 560 CE2 PHE A 41 -9.088 -3.843 3.935 1.00 0.00 C ATOM 561 CZ PHE A 41 -10.225 -4.027 4.731 1.00 0.00 C ATOM 0 H PHE A 41 -8.809 1.526 1.226 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.761 0.001 2.789 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -7.872 -0.071 3.375 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.809 0.556 4.717 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -11.014 -0.769 5.308 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -7.769 -2.406 3.021 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -11.799 -3.060 5.839 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -8.552 -4.699 3.553 1.00 0.00 H new ATOM 0 HZ PHE A 41 -10.565 -5.025 4.963 1.00 0.00 H new ATOM 571 N ASN A 42 -11.048 2.112 4.246 1.00 0.00 N ATOM 572 CA ASN A 42 -11.425 3.440 4.776 1.00 0.00 C ATOM 573 C ASN A 42 -11.348 3.371 6.295 1.00 0.00 C ATOM 574 O ASN A 42 -11.999 4.112 7.005 1.00 0.00 O ATOM 575 CB ASN A 42 -12.848 3.737 4.341 1.00 0.00 C ATOM 576 CG ASN A 42 -13.322 5.049 4.966 1.00 0.00 C ATOM 577 OD1 ASN A 42 -14.393 5.111 5.539 1.00 0.00 O ATOM 578 ND2 ASN A 42 -12.567 6.108 4.878 1.00 0.00 N ATOM 0 H ASN A 42 -11.529 1.324 4.680 1.00 0.00 H new ATOM 0 HA ASN A 42 -10.763 4.223 4.407 1.00 0.00 H new ATOM 0 HB2 ASN A 42 -12.899 3.803 3.254 1.00 0.00 H new ATOM 0 HB3 ASN A 42 -13.507 2.922 4.642 1.00 0.00 H new ATOM 0 HD21 ASN A 42 -12.874 6.989 5.290 1.00 0.00 H new ATOM 0 HD22 ASN A 42 -11.669 6.056 4.397 1.00 0.00 H new ATOM 585 N SER A 43 -10.555 2.467 6.789 1.00 0.00 N ATOM 586 CA SER A 43 -10.416 2.304 8.252 1.00 0.00 C ATOM 587 C SER A 43 -9.114 1.557 8.533 1.00 0.00 C ATOM 588 O SER A 43 -9.088 0.347 8.613 1.00 0.00 O ATOM 589 CB SER A 43 -11.598 1.495 8.785 1.00 0.00 C ATOM 590 OG SER A 43 -11.292 1.021 10.089 1.00 0.00 O ATOM 0 H SER A 43 -9.991 1.827 6.230 1.00 0.00 H new ATOM 0 HA SER A 43 -10.400 3.278 8.742 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.495 2.114 8.812 1.00 0.00 H new ATOM 0 HB3 SER A 43 -11.809 0.657 8.121 1.00 0.00 H new ATOM 0 HG SER A 43 -12.049 0.503 10.435 1.00 0.00 H new ATOM 596 N TYR A 44 -8.039 2.279 8.672 1.00 0.00 N ATOM 597 CA TYR A 44 -6.716 1.641 8.945 1.00 0.00 C ATOM 598 C TYR A 44 -6.895 0.446 9.890 1.00 0.00 C ATOM 599 O TYR A 44 -6.127 -0.490 9.869 1.00 0.00 O ATOM 600 CB TYR A 44 -5.795 2.677 9.596 1.00 0.00 C ATOM 601 CG TYR A 44 -4.423 2.085 9.819 1.00 0.00 C ATOM 602 CD1 TYR A 44 -3.489 2.066 8.777 1.00 0.00 C ATOM 603 CD2 TYR A 44 -4.082 1.563 11.074 1.00 0.00 C ATOM 604 CE1 TYR A 44 -2.215 1.525 8.988 1.00 0.00 C ATOM 605 CE2 TYR A 44 -2.809 1.022 11.285 1.00 0.00 C ATOM 606 CZ TYR A 44 -1.875 1.003 10.242 1.00 0.00 C ATOM 607 OH TYR A 44 -0.619 0.471 10.450 1.00 0.00 O ATOM 0 H TYR A 44 -8.017 3.297 8.608 1.00 0.00 H new ATOM 0 HA TYR A 44 -6.280 1.288 8.011 1.00 0.00 H new ATOM 0 HB2 TYR A 44 -5.720 3.559 8.960 1.00 0.00 H new ATOM 0 HB3 TYR A 44 -6.217 3.004 10.546 1.00 0.00 H new ATOM 0 HD1 TYR A 44 -3.751 2.469 7.810 1.00 0.00 H new ATOM 0 HD2 TYR A 44 -4.802 1.578 11.879 1.00 0.00 H new ATOM 0 HE1 TYR A 44 -1.495 1.510 8.184 1.00 0.00 H new ATOM 0 HE2 TYR A 44 -2.547 0.619 12.252 1.00 0.00 H new ATOM 0 HH TYR A 44 -0.460 0.375 11.412 1.00 0.00 H new ATOM 617 N GLU A 45 -7.902 0.472 10.718 1.00 0.00 N ATOM 618 CA GLU A 45 -8.126 -0.660 11.663 1.00 0.00 C ATOM 619 C GLU A 45 -8.632 -1.888 10.901 1.00 0.00 C ATOM 620 O GLU A 45 -8.312 -3.010 11.238 1.00 0.00 O ATOM 621 CB GLU A 45 -9.161 -0.252 12.713 1.00 0.00 C ATOM 622 CG GLU A 45 -8.502 0.652 13.755 1.00 0.00 C ATOM 623 CD GLU A 45 -9.309 1.945 13.895 1.00 0.00 C ATOM 624 OE1 GLU A 45 -9.954 2.325 12.932 1.00 0.00 O ATOM 625 OE2 GLU A 45 -9.266 2.534 14.963 1.00 0.00 O ATOM 0 H GLU A 45 -8.582 1.230 10.782 1.00 0.00 H new ATOM 0 HA GLU A 45 -7.184 -0.906 12.152 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -9.991 0.269 12.237 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -9.575 -1.138 13.194 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -8.449 0.139 14.715 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -7.478 0.880 13.458 1.00 0.00 H new ATOM 632 N GLN A 46 -9.409 -1.691 9.870 1.00 0.00 N ATOM 633 CA GLN A 46 -9.912 -2.843 9.096 1.00 0.00 C ATOM 634 C GLN A 46 -8.801 -3.315 8.183 1.00 0.00 C ATOM 635 O GLN A 46 -8.356 -4.447 8.242 1.00 0.00 O ATOM 636 CB GLN A 46 -11.127 -2.420 8.275 1.00 0.00 C ATOM 637 CG GLN A 46 -12.244 -2.001 9.229 1.00 0.00 C ATOM 638 CD GLN A 46 -13.251 -3.143 9.368 1.00 0.00 C ATOM 639 OE1 GLN A 46 -12.874 -4.297 9.412 1.00 0.00 O ATOM 640 NE2 GLN A 46 -14.523 -2.868 9.444 1.00 0.00 N ATOM 0 H GLN A 46 -9.713 -0.777 9.536 1.00 0.00 H new ATOM 0 HA GLN A 46 -10.214 -3.650 9.764 1.00 0.00 H new ATOM 0 HB2 GLN A 46 -10.866 -1.594 7.613 1.00 0.00 H new ATOM 0 HB3 GLN A 46 -11.460 -3.243 7.642 1.00 0.00 H new ATOM 0 HG2 GLN A 46 -11.828 -1.748 10.204 1.00 0.00 H new ATOM 0 HG3 GLN A 46 -12.742 -1.107 8.853 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -14.838 -1.899 9.407 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -15.203 -3.622 9.541 1.00 0.00 H new ATOM 649 N ALA A 47 -8.326 -2.436 7.363 1.00 0.00 N ATOM 650 CA ALA A 47 -7.215 -2.793 6.461 1.00 0.00 C ATOM 651 C ALA A 47 -6.155 -3.519 7.284 1.00 0.00 C ATOM 652 O ALA A 47 -5.732 -4.612 6.969 1.00 0.00 O ATOM 653 CB ALA A 47 -6.618 -1.509 5.882 1.00 0.00 C ATOM 0 H ALA A 47 -8.663 -1.477 7.278 1.00 0.00 H new ATOM 0 HA ALA A 47 -7.564 -3.430 5.648 1.00 0.00 H new ATOM 0 HB1 ALA A 47 -5.795 -1.760 5.213 1.00 0.00 H new ATOM 0 HB2 ALA A 47 -7.385 -0.969 5.327 1.00 0.00 H new ATOM 0 HB3 ALA A 47 -6.248 -0.882 6.693 1.00 0.00 H new ATOM 659 N LYS A 48 -5.732 -2.891 8.343 1.00 0.00 N ATOM 660 CA LYS A 48 -4.694 -3.500 9.226 1.00 0.00 C ATOM 661 C LYS A 48 -5.200 -4.847 9.734 1.00 0.00 C ATOM 662 O LYS A 48 -4.555 -5.864 9.566 1.00 0.00 O ATOM 663 CB LYS A 48 -4.411 -2.572 10.412 1.00 0.00 C ATOM 664 CG LYS A 48 -3.051 -2.918 11.025 1.00 0.00 C ATOM 665 CD LYS A 48 -1.949 -2.152 10.289 1.00 0.00 C ATOM 666 CE LYS A 48 -0.772 -3.086 10.010 1.00 0.00 C ATOM 667 NZ LYS A 48 0.275 -2.348 9.250 1.00 0.00 N ATOM 0 H LYS A 48 -6.063 -1.973 8.640 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.772 -3.643 8.662 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -4.419 -1.533 10.083 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -5.195 -2.675 11.162 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -3.042 -2.661 12.084 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.871 -3.991 10.956 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.336 -1.749 9.353 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -1.619 -1.304 10.889 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -0.361 -3.461 10.947 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -1.108 -3.952 9.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 0.412 -2.797 8.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -0.024 -1.361 9.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 1.169 -2.370 9.780 1.00 0.00 H new ATOM 681 N SER A 49 -6.356 -4.867 10.344 1.00 0.00 N ATOM 682 CA SER A 49 -6.907 -6.152 10.847 1.00 0.00 C ATOM 683 C SER A 49 -6.704 -7.224 9.779 1.00 0.00 C ATOM 684 O SER A 49 -6.510 -8.388 10.073 1.00 0.00 O ATOM 685 CB SER A 49 -8.402 -5.991 11.133 1.00 0.00 C ATOM 686 OG SER A 49 -8.971 -7.268 11.394 1.00 0.00 O ATOM 0 H SER A 49 -6.939 -4.048 10.514 1.00 0.00 H new ATOM 0 HA SER A 49 -6.397 -6.441 11.766 1.00 0.00 H new ATOM 0 HB2 SER A 49 -8.551 -5.332 11.988 1.00 0.00 H new ATOM 0 HB3 SER A 49 -8.899 -5.526 10.282 1.00 0.00 H new ATOM 0 HG SER A 49 -9.928 -7.168 11.579 1.00 0.00 H new ATOM 692 N PHE A 50 -6.738 -6.828 8.536 1.00 0.00 N ATOM 693 CA PHE A 50 -6.538 -7.799 7.430 1.00 0.00 C ATOM 694 C PHE A 50 -5.050 -8.120 7.314 1.00 0.00 C ATOM 695 O PHE A 50 -4.650 -9.266 7.262 1.00 0.00 O ATOM 696 CB PHE A 50 -7.026 -7.177 6.121 1.00 0.00 C ATOM 697 CG PHE A 50 -8.251 -7.915 5.635 1.00 0.00 C ATOM 698 CD1 PHE A 50 -8.110 -9.050 4.828 1.00 0.00 C ATOM 699 CD2 PHE A 50 -9.526 -7.460 5.988 1.00 0.00 C ATOM 700 CE1 PHE A 50 -9.245 -9.731 4.375 1.00 0.00 C ATOM 701 CE2 PHE A 50 -10.663 -8.141 5.535 1.00 0.00 C ATOM 702 CZ PHE A 50 -10.522 -9.277 4.728 1.00 0.00 C ATOM 0 H PHE A 50 -6.897 -5.865 8.240 1.00 0.00 H new ATOM 0 HA PHE A 50 -7.098 -8.712 7.631 1.00 0.00 H new ATOM 0 HB2 PHE A 50 -7.260 -6.123 6.272 1.00 0.00 H new ATOM 0 HB3 PHE A 50 -6.239 -7.224 5.369 1.00 0.00 H new ATOM 0 HD1 PHE A 50 -7.125 -9.400 4.555 1.00 0.00 H new ATOM 0 HD2 PHE A 50 -9.634 -6.584 6.610 1.00 0.00 H new ATOM 0 HE1 PHE A 50 -9.136 -10.607 3.753 1.00 0.00 H new ATOM 0 HE2 PHE A 50 -11.647 -7.790 5.808 1.00 0.00 H new ATOM 0 HZ PHE A 50 -11.398 -9.803 4.378 1.00 0.00 H new ATOM 712 N LEU A 51 -4.230 -7.107 7.261 1.00 0.00 N ATOM 713 CA LEU A 51 -2.778 -7.326 7.135 1.00 0.00 C ATOM 714 C LEU A 51 -2.325 -8.422 8.105 1.00 0.00 C ATOM 715 O LEU A 51 -1.960 -9.512 7.710 1.00 0.00 O ATOM 716 CB LEU A 51 -2.034 -6.035 7.478 1.00 0.00 C ATOM 717 CG LEU A 51 -2.662 -4.816 6.794 1.00 0.00 C ATOM 718 CD1 LEU A 51 -1.779 -3.597 7.051 1.00 0.00 C ATOM 719 CD2 LEU A 51 -2.758 -5.035 5.290 1.00 0.00 C ATOM 0 H LEU A 51 -4.516 -6.129 7.301 1.00 0.00 H new ATOM 0 HA LEU A 51 -2.558 -7.627 6.111 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -2.040 -5.888 8.558 1.00 0.00 H new ATOM 0 HB3 LEU A 51 -0.991 -6.125 7.174 1.00 0.00 H new ATOM 0 HG LEU A 51 -3.663 -4.663 7.198 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.216 -2.723 6.569 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -1.706 -3.421 8.124 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -0.784 -3.776 6.644 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -3.207 -4.158 4.823 1.00 0.00 H new ATOM 0 HD22 LEU A 51 -1.760 -5.194 4.881 1.00 0.00 H new ATOM 0 HD23 LEU A 51 -3.376 -5.910 5.088 1.00 0.00 H new ATOM 731 N GLY A 52 -2.332 -8.123 9.376 1.00 0.00 N ATOM 732 CA GLY A 52 -1.888 -9.110 10.397 1.00 0.00 C ATOM 733 C GLY A 52 -1.176 -8.350 11.516 1.00 0.00 C ATOM 734 O GLY A 52 -0.039 -8.622 11.846 1.00 0.00 O ATOM 0 H GLY A 52 -2.631 -7.224 9.753 1.00 0.00 H new ATOM 0 HA2 GLY A 52 -2.743 -9.658 10.793 1.00 0.00 H new ATOM 0 HA3 GLY A 52 -1.218 -9.845 9.950 1.00 0.00 H new TER 738 GLY A 52