USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 444 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 42 CYS SG : rot 146:sc= -68.6! USER MOD Set 1.2: A 47 CYS SG : rot -112:sc= -45.8! USER MOD Set 1.3: A 69 CYS SG : rot 144:sc= -62.7! USER MOD Set 1.4: A 73 CYS SG : rot -148:sc= -46.2! USER MOD Set 2.1: A 29 CYS SG : rot 115:sc= -41.9! USER MOD Set 2.2: A 31 CYS SG : rot 38:sc= -36.4! USER MOD Set 2.3: A 33 ASN : amide:sc= -8.07! K(o=-1.6e+02!,f=-1.7e+02) USER MOD Set 2.4: A 36 TYR OH : rot 40:sc= -1.16 USER MOD Set 2.5: A 39 MET CE :methyl -162:sc= -4.07 (180deg=-4.26!) USER MOD Set 2.6: A 53 HIS : no HE2:sc= -23.1! C(o=-1.6e+02!,f=-2e+02!) USER MOD Set 2.7: A 56 CYS SG : rot 132:sc= -45.4! USER MOD Single : A 24 GLN : amide:sc= -0.0608 K(o=-0.061,f=-0.71) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.864 USER MOD Single : A 44 ASN : amide:sc= -20.6! C(o=-21!,f=-26!) USER MOD Single : A 54 TYR OH : rot 41:sc= -0.504! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -0.211 X(o=-0.21,f=-0.34) USER MOD Single : A 64 LYS NZ :NH3+ 162:sc= -0.0547 (180deg=-0.667) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -6:sc= 0.898 USER MOD Single : A 71 LYS NZ :NH3+ 162:sc= -0.14 (180deg=-0.841) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.0533 K(o=-0.053,f=-1.7!) USER MOD Single : A 79 GLN : amide:sc= 0 K(o=0,f=-1.3!) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -13.286 8.356 2.335 1.00 25.00 N ATOM 2 CA GLN A 24 -12.782 9.335 1.383 1.00 25.00 C ATOM 3 C GLN A 24 -13.111 8.899 -0.034 1.00 25.00 C ATOM 4 O GLN A 24 -13.434 7.735 -0.276 1.00 25.00 O ATOM 5 CB GLN A 24 -11.275 9.500 1.559 1.00 50.00 C ATOM 6 CG GLN A 24 -10.965 9.725 3.044 1.00 50.00 C ATOM 7 CD GLN A 24 -11.539 11.064 3.500 1.00 50.00 C ATOM 8 OE1 GLN A 24 -11.461 12.053 2.772 1.00 50.00 O ATOM 9 NE2 GLN A 24 -12.113 11.156 4.668 1.00 50.00 N ATOM 0 HA GLN A 24 -13.261 10.296 1.568 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -10.755 8.613 1.196 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -10.917 10.343 0.968 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -11.389 8.916 3.639 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -9.887 9.708 3.206 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -12.177 10.336 5.271 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -12.498 12.048 4.978 1.00 50.00 H new ATOM 18 N GLU A 25 -13.044 9.844 -0.964 1.00 50.00 N ATOM 19 CA GLU A 25 -13.362 9.553 -2.357 1.00 50.00 C ATOM 20 C GLU A 25 -12.389 10.259 -3.295 1.00 50.00 C ATOM 21 O GLU A 25 -12.629 11.396 -3.706 1.00 50.00 O ATOM 22 CB GLU A 25 -14.796 10.012 -2.648 1.00 50.00 C ATOM 23 CG GLU A 25 -15.243 9.485 -4.017 1.00 50.00 C ATOM 24 CD GLU A 25 -16.654 9.981 -4.356 1.00 50.00 C ATOM 25 OE1 GLU A 25 -17.264 10.621 -3.512 1.00 50.00 O ATOM 26 OE2 GLU A 25 -17.103 9.714 -5.460 1.00 50.00 O ATOM 0 H GLU A 25 -12.775 10.811 -0.782 1.00 50.00 H new ATOM 0 HA GLU A 25 -13.274 8.480 -2.525 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -15.469 9.649 -1.871 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -14.849 11.101 -2.632 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -14.543 9.814 -4.785 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -15.226 8.395 -4.016 1.00 50.00 H new ATOM 33 N GLU A 26 -11.289 9.583 -3.629 1.00 12.50 N ATOM 34 CA GLU A 26 -10.283 10.161 -4.520 1.00 12.50 C ATOM 35 C GLU A 26 -9.712 9.087 -5.458 1.00 12.50 C ATOM 36 O GLU A 26 -10.463 8.404 -6.147 1.00 12.50 O ATOM 37 CB GLU A 26 -9.166 10.799 -3.685 1.00 12.50 C ATOM 38 CG GLU A 26 -9.747 11.927 -2.818 1.00 12.50 C ATOM 39 CD GLU A 26 -10.126 13.132 -3.679 1.00 50.00 C ATOM 40 OE1 GLU A 26 -9.307 13.546 -4.484 1.00 50.00 O ATOM 41 OE2 GLU A 26 -11.228 13.629 -3.516 1.00 50.00 O ATOM 0 H GLU A 26 -11.073 8.642 -3.299 1.00 12.50 H new ATOM 0 HA GLU A 26 -10.750 10.930 -5.135 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -8.697 10.046 -3.052 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -8.389 11.194 -4.340 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -10.625 11.565 -2.283 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -9.017 12.227 -2.066 1.00 12.50 H new ATOM 48 N VAL A 27 -8.390 8.943 -5.465 1.00 12.50 N ATOM 49 CA VAL A 27 -7.708 7.947 -6.300 1.00 12.50 C ATOM 50 C VAL A 27 -6.280 7.786 -5.787 1.00 12.50 C ATOM 51 O VAL A 27 -5.458 8.697 -5.920 1.00 12.50 O ATOM 52 CB VAL A 27 -7.693 8.387 -7.775 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.576 7.659 -8.525 1.00 16.66 C ATOM 54 CG2 VAL A 27 -9.031 8.046 -8.436 1.00 16.66 C ATOM 0 H VAL A 27 -7.760 9.508 -4.896 1.00 12.50 H new ATOM 0 HA VAL A 27 -8.240 6.997 -6.241 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.525 9.463 -7.815 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.572 7.976 -9.568 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.615 7.899 -8.069 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.744 6.583 -8.473 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -9.012 8.361 -9.479 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.199 6.970 -8.384 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.836 8.564 -7.915 1.00 16.66 H new ATOM 64 N TYR A 28 -6.000 6.647 -5.155 1.00 12.50 N ATOM 65 CA TYR A 28 -4.679 6.416 -4.572 1.00 12.50 C ATOM 66 C TYR A 28 -3.799 5.476 -5.417 1.00 12.50 C ATOM 67 O TYR A 28 -3.018 5.943 -6.249 1.00 12.50 O ATOM 68 CB TYR A 28 -4.836 5.846 -3.158 1.00 12.50 C ATOM 69 CG TYR A 28 -5.529 6.841 -2.234 1.00 12.50 C ATOM 70 CD1 TYR A 28 -5.707 8.184 -2.606 1.00 12.50 C ATOM 71 CD2 TYR A 28 -5.986 6.405 -0.983 1.00 12.50 C ATOM 72 CE1 TYR A 28 -6.339 9.077 -1.730 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.615 7.299 -0.108 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.792 8.635 -0.482 1.00 12.50 C ATOM 75 OH TYR A 28 -7.408 9.515 0.383 1.00 12.50 O ATOM 0 H TYR A 28 -6.660 5.879 -5.034 1.00 12.50 H new ATOM 0 HA TYR A 28 -4.171 7.380 -4.543 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.412 4.921 -3.198 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.855 5.593 -2.754 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -5.357 8.529 -3.568 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -5.852 5.374 -0.692 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -6.477 10.109 -2.019 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -6.963 6.957 0.855 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.661 9.043 1.204 1.00 12.50 H new ATOM 85 N CYS A 29 -3.897 4.161 -5.166 1.00 12.50 N ATOM 86 CA CYS A 29 -3.069 3.177 -5.885 1.00 12.50 C ATOM 87 C CYS A 29 -3.066 3.429 -7.391 1.00 12.50 C ATOM 88 O CYS A 29 -3.985 4.043 -7.930 1.00 12.50 O ATOM 89 CB CYS A 29 -3.534 1.738 -5.573 1.00 12.50 C ATOM 90 SG CYS A 29 -4.505 1.029 -6.966 1.00 12.50 S ATOM 0 H CYS A 29 -4.533 3.757 -4.479 1.00 12.50 H new ATOM 0 HA CYS A 29 -2.044 3.295 -5.533 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.666 1.109 -5.375 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -4.141 1.738 -4.668 1.00 12.50 H new ATOM 0 HG CYS A 29 -3.862 0.020 -7.474 1.00 12.50 H new ATOM 95 N PHE A 30 -2.012 2.953 -8.059 1.00 12.50 N ATOM 96 CA PHE A 30 -1.873 3.138 -9.505 1.00 12.50 C ATOM 97 C PHE A 30 -2.913 2.322 -10.276 1.00 12.50 C ATOM 98 O PHE A 30 -2.722 2.013 -11.453 1.00 12.50 O ATOM 99 CB PHE A 30 -0.471 2.717 -9.949 1.00 16.66 C ATOM 100 CG PHE A 30 0.556 3.657 -9.361 1.00 16.66 C ATOM 101 CD1 PHE A 30 0.882 4.846 -10.028 1.00 16.66 C ATOM 102 CD2 PHE A 30 1.187 3.339 -8.152 1.00 16.66 C ATOM 103 CE1 PHE A 30 1.837 5.714 -9.486 1.00 50.00 C ATOM 104 CE2 PHE A 30 2.141 4.209 -7.610 1.00 50.00 C ATOM 105 CZ PHE A 30 2.466 5.396 -8.277 1.00 50.00 C ATOM 0 H PHE A 30 -1.246 2.439 -7.624 1.00 12.50 H new ATOM 0 HA PHE A 30 -2.033 4.194 -9.723 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.269 1.695 -9.627 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -0.406 2.727 -11.037 1.00 16.66 H new ATOM 0 HD1 PHE A 30 0.396 5.092 -10.961 1.00 16.66 H new ATOM 0 HD2 PHE A 30 0.938 2.423 -7.638 1.00 16.66 H new ATOM 0 HE1 PHE A 30 2.089 6.629 -10.001 1.00 50.00 H new ATOM 0 HE2 PHE A 30 2.626 3.964 -6.677 1.00 50.00 H new ATOM 0 HZ PHE A 30 3.202 6.066 -7.859 1.00 50.00 H new ATOM 115 N CYS A 31 -4.007 1.983 -9.609 1.00 12.50 N ATOM 116 CA CYS A 31 -5.073 1.209 -10.233 1.00 12.50 C ATOM 117 C CYS A 31 -6.212 2.141 -10.641 1.00 12.50 C ATOM 118 O CYS A 31 -7.285 1.703 -11.058 1.00 12.50 O ATOM 119 CB CYS A 31 -5.562 0.140 -9.255 1.00 12.50 C ATOM 120 SG CYS A 31 -4.903 0.503 -7.580 1.00 12.50 S ATOM 0 H CYS A 31 -4.181 2.231 -8.635 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.699 0.714 -11.129 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.652 0.122 -9.234 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.233 -0.846 -9.582 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.909 1.788 -7.380 1.00 12.50 H new ATOM 125 N ARG A 32 -5.930 3.440 -10.535 1.00 12.50 N ATOM 126 CA ARG A 32 -6.873 4.502 -10.906 1.00 12.50 C ATOM 127 C ARG A 32 -8.121 4.530 -10.024 1.00 12.50 C ATOM 128 O ARG A 32 -9.150 5.072 -10.423 1.00 12.50 O ATOM 129 CB ARG A 32 -7.293 4.367 -12.373 1.00 12.50 C ATOM 130 CG ARG A 32 -6.078 4.541 -13.296 1.00 12.50 C ATOM 131 CD ARG A 32 -5.445 5.921 -13.083 1.00 50.00 C ATOM 132 NE ARG A 32 -6.425 6.979 -13.307 1.00 50.00 N ATOM 133 CZ ARG A 32 -6.172 8.238 -12.957 1.00 50.00 C ATOM 134 NH1 ARG A 32 -5.042 8.546 -12.371 1.00 50.00 N ATOM 135 NH2 ARG A 32 -7.057 9.167 -13.194 1.00 50.00 N ATOM 0 H ARG A 32 -5.037 3.789 -10.188 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.342 5.442 -10.755 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.747 3.390 -12.539 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -8.049 5.115 -12.612 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -5.344 3.761 -13.094 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -6.383 4.430 -14.336 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -5.050 5.993 -12.070 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -4.603 6.049 -13.763 1.00 50.00 H new ATOM 0 HE ARG A 32 -7.320 6.750 -13.740 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -4.351 7.820 -12.181 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -4.852 9.512 -12.105 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -7.939 8.927 -13.646 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -6.866 10.133 -12.927 1.00 50.00 H new ATOM 149 N ASN A 33 -8.025 3.990 -8.819 1.00 12.50 N ATOM 150 CA ASN A 33 -9.158 4.018 -7.900 1.00 12.50 C ATOM 151 C ASN A 33 -8.667 4.442 -6.520 1.00 12.50 C ATOM 152 O ASN A 33 -7.492 4.777 -6.360 1.00 12.50 O ATOM 153 CB ASN A 33 -9.884 2.661 -7.843 1.00 12.50 C ATOM 154 CG ASN A 33 -8.917 1.502 -8.031 1.00 12.50 C ATOM 155 OD1 ASN A 33 -9.287 0.473 -8.594 1.00 50.00 O ATOM 156 ND2 ASN A 33 -7.702 1.606 -7.596 1.00 50.00 N ATOM 0 H ASN A 33 -7.189 3.533 -8.456 1.00 12.50 H new ATOM 0 HA ASN A 33 -9.887 4.742 -8.263 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.393 2.560 -6.884 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.651 2.625 -8.616 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -7.048 0.833 -7.720 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -7.399 2.461 -7.130 1.00 50.00 H new ATOM 163 N VAL A 34 -9.563 4.462 -5.533 1.00 12.50 N ATOM 164 CA VAL A 34 -9.171 4.893 -4.192 1.00 12.50 C ATOM 165 C VAL A 34 -9.532 3.867 -3.125 1.00 12.50 C ATOM 166 O VAL A 34 -9.841 2.709 -3.414 1.00 12.50 O ATOM 167 CB VAL A 34 -9.828 6.239 -3.850 1.00 12.50 C ATOM 168 CG1 VAL A 34 -11.192 6.015 -3.189 1.00 12.50 C ATOM 169 CG2 VAL A 34 -8.929 7.023 -2.884 1.00 12.50 C ATOM 0 H VAL A 34 -10.542 4.192 -5.632 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.086 5.000 -4.199 1.00 12.50 H new ATOM 0 HB VAL A 34 -9.964 6.802 -4.773 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -11.644 6.978 -2.953 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.841 5.467 -3.871 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -11.062 5.441 -2.272 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -9.398 7.977 -2.644 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -8.788 6.447 -1.969 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -7.961 7.202 -3.352 1.00 12.50 H new ATOM 179 N SER A 35 -9.467 4.341 -1.887 1.00 12.50 N ATOM 180 CA SER A 35 -9.749 3.546 -0.704 1.00 12.50 C ATOM 181 C SER A 35 -11.206 3.084 -0.635 1.00 12.50 C ATOM 182 O SER A 35 -12.066 3.826 -0.152 1.00 12.50 O ATOM 183 CB SER A 35 -9.446 4.416 0.530 1.00 12.50 C ATOM 184 OG SER A 35 -10.060 3.846 1.681 1.00 12.50 O ATOM 0 H SER A 35 -9.212 5.306 -1.676 1.00 12.50 H new ATOM 0 HA SER A 35 -9.129 2.651 -0.740 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.369 4.490 0.679 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.816 5.429 0.373 1.00 12.50 H new ATOM 0 HG SER A 35 -9.864 4.401 2.465 1.00 12.50 H new ATOM 190 N TYR A 36 -11.485 1.846 -1.064 1.00 12.50 N ATOM 191 CA TYR A 36 -12.853 1.336 -0.964 1.00 12.50 C ATOM 192 C TYR A 36 -13.126 0.936 0.485 1.00 12.50 C ATOM 193 O TYR A 36 -14.217 1.162 1.011 1.00 12.50 O ATOM 194 CB TYR A 36 -13.116 0.123 -1.877 1.00 12.50 C ATOM 195 CG TYR A 36 -11.917 -0.205 -2.741 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.654 0.539 -3.898 1.00 12.50 C ATOM 197 CD2 TYR A 36 -11.083 -1.277 -2.396 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.557 0.216 -4.705 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.989 -1.604 -3.208 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.726 -0.856 -4.362 1.00 12.50 C ATOM 201 OH TYR A 36 -8.649 -1.180 -5.165 1.00 12.50 O ATOM 0 H TYR A 36 -10.807 1.201 -1.469 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.520 2.134 -1.291 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -13.370 -0.743 -1.266 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.977 0.328 -2.514 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.298 1.363 -4.168 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -11.284 -1.851 -1.504 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.352 0.795 -5.593 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.349 -2.433 -2.944 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.217 -0.359 -5.480 1.00 12.50 H new ATOM 211 N GLY A 37 -12.112 0.354 1.122 1.00 16.66 N ATOM 212 CA GLY A 37 -12.219 -0.070 2.515 1.00 16.66 C ATOM 213 C GLY A 37 -10.842 -0.409 3.074 1.00 16.66 C ATOM 214 O GLY A 37 -10.168 0.449 3.647 1.00 16.66 O ATOM 0 H GLY A 37 -11.206 0.165 0.694 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.675 0.722 3.109 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.872 -0.939 2.588 1.00 16.66 H new ATOM 218 N PRO A 38 -10.411 -1.634 2.902 1.00 12.50 N ATOM 219 CA PRO A 38 -9.074 -2.097 3.385 1.00 12.50 C ATOM 220 C PRO A 38 -7.950 -1.376 2.640 1.00 12.50 C ATOM 221 O PRO A 38 -7.810 -1.523 1.426 1.00 12.50 O ATOM 222 CB PRO A 38 -9.074 -3.596 3.083 1.00 50.00 C ATOM 223 CG PRO A 38 -10.112 -3.805 2.032 1.00 50.00 C ATOM 224 CD PRO A 38 -11.151 -2.706 2.221 1.00 50.00 C ATOM 0 HA PRO A 38 -8.907 -1.888 4.442 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.095 -3.924 2.734 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -9.303 -4.174 3.978 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.671 -3.754 1.036 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.568 -4.790 2.129 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.554 -2.369 1.266 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.994 -3.052 2.819 1.00 50.00 H new ATOM 232 N MET A 39 -7.184 -0.558 3.364 1.00 12.50 N ATOM 233 CA MET A 39 -6.119 0.220 2.736 1.00 12.50 C ATOM 234 C MET A 39 -4.794 0.145 3.490 1.00 12.50 C ATOM 235 O MET A 39 -4.694 -0.458 4.559 1.00 12.50 O ATOM 236 CB MET A 39 -6.565 1.676 2.673 1.00 12.50 C ATOM 237 CG MET A 39 -7.697 1.819 1.653 1.00 12.50 C ATOM 238 SD MET A 39 -7.051 1.525 -0.007 1.00 12.50 S ATOM 239 CE MET A 39 -5.975 2.974 -0.086 1.00 12.50 C ATOM 0 H MET A 39 -7.280 -0.419 4.370 1.00 12.50 H new ATOM 0 HA MET A 39 -5.946 -0.200 1.745 1.00 12.50 H new ATOM 0 HB2 MET A 39 -6.902 2.007 3.655 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.726 2.313 2.393 1.00 12.50 H new ATOM 0 HG2 MET A 39 -8.494 1.109 1.876 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.132 2.816 1.714 1.00 12.50 H new ATOM 0 HE1 MET A 39 -5.716 3.179 -1.125 1.00 12.50 H new ATOM 0 HE2 MET A 39 -6.493 3.835 0.336 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.065 2.783 0.484 1.00 12.50 H new ATOM 249 N VAL A 40 -3.780 0.787 2.907 1.00 12.50 N ATOM 250 CA VAL A 40 -2.444 0.828 3.495 1.00 12.50 C ATOM 251 C VAL A 40 -1.572 1.830 2.740 1.00 12.50 C ATOM 252 O VAL A 40 -1.724 2.007 1.530 1.00 12.50 O ATOM 253 CB VAL A 40 -1.790 -0.556 3.420 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.590 -0.939 1.950 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.429 -0.526 4.135 1.00 12.50 C ATOM 0 H VAL A 40 -3.862 1.288 2.022 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.535 1.132 4.538 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.433 -1.290 3.906 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.125 -1.923 1.890 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.556 -0.963 1.446 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.947 -0.204 1.467 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.033 -1.512 4.080 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.219 0.206 3.653 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.573 -0.251 5.180 1.00 12.50 H new ATOM 265 N ALA A 41 -0.652 2.469 3.454 1.00 12.50 N ATOM 266 CA ALA A 41 0.249 3.435 2.833 1.00 12.50 C ATOM 267 C ALA A 41 1.615 2.799 2.590 1.00 12.50 C ATOM 268 O ALA A 41 2.037 1.924 3.348 1.00 12.50 O ATOM 269 CB ALA A 41 0.403 4.662 3.737 1.00 50.00 C ATOM 0 H ALA A 41 -0.510 2.338 4.456 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.173 3.745 1.877 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.077 5.378 3.267 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.571 5.126 3.889 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.813 4.356 4.699 1.00 50.00 H new ATOM 275 N CYS A 42 2.301 3.240 1.531 1.00 12.50 N ATOM 276 CA CYS A 42 3.624 2.700 1.206 1.00 12.50 C ATOM 277 C CYS A 42 4.567 2.885 2.395 1.00 12.50 C ATOM 278 O CYS A 42 5.241 3.910 2.513 1.00 12.50 O ATOM 279 CB CYS A 42 4.201 3.403 -0.041 1.00 12.50 C ATOM 280 SG CYS A 42 5.194 2.183 -1.057 1.00 12.50 S ATOM 0 H CYS A 42 1.967 3.961 0.891 1.00 12.50 H new ATOM 0 HA CYS A 42 3.525 1.636 0.990 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.392 3.817 -0.643 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.833 4.238 0.261 1.00 12.50 H new ATOM 0 HG CYS A 42 5.074 2.470 -2.319 1.00 12.50 H new ATOM 285 N ASP A 43 4.598 1.884 3.280 1.00 12.50 N ATOM 286 CA ASP A 43 5.451 1.938 4.465 1.00 12.50 C ATOM 287 C ASP A 43 6.911 1.769 4.068 1.00 12.50 C ATOM 288 O ASP A 43 7.648 0.986 4.671 1.00 12.50 O ATOM 289 CB ASP A 43 5.062 0.825 5.443 1.00 12.50 C ATOM 290 CG ASP A 43 3.647 1.047 5.973 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.337 2.170 6.338 1.00 12.50 O ATOM 292 OD2 ASP A 43 2.896 0.086 6.013 1.00 12.50 O ATOM 0 H ASP A 43 4.044 1.032 3.197 1.00 12.50 H new ATOM 0 HA ASP A 43 5.317 2.907 4.945 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.122 -0.142 4.944 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.768 0.800 6.273 1.00 12.50 H new ATOM 297 N ASN A 44 7.311 2.507 3.041 1.00 12.50 N ATOM 298 CA ASN A 44 8.680 2.443 2.540 1.00 12.50 C ATOM 299 C ASN A 44 9.202 3.857 2.259 1.00 12.50 C ATOM 300 O ASN A 44 8.479 4.694 1.716 1.00 12.50 O ATOM 301 CB ASN A 44 8.700 1.564 1.273 1.00 12.50 C ATOM 302 CG ASN A 44 9.473 2.215 0.126 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.231 3.364 -0.209 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.368 1.525 -0.527 1.00 12.50 N ATOM 0 H ASN A 44 6.708 3.157 2.538 1.00 12.50 H new ATOM 0 HA ASN A 44 9.339 1.997 3.285 1.00 12.50 H new ATOM 0 HB2 ASN A 44 9.150 0.600 1.510 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.676 1.368 0.953 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.862 1.946 -1.314 1.00 12.50 H new ATOM 0 HD22 ASN A 44 10.573 0.565 -0.251 1.00 12.50 H new ATOM 311 N PRO A 45 10.435 4.130 2.622 1.00 12.50 N ATOM 312 CA PRO A 45 11.068 5.472 2.413 1.00 12.50 C ATOM 313 C PRO A 45 10.884 5.980 0.983 1.00 12.50 C ATOM 314 O PRO A 45 10.560 7.150 0.771 1.00 12.50 O ATOM 315 CB PRO A 45 12.543 5.231 2.742 1.00 25.00 C ATOM 316 CG PRO A 45 12.547 4.066 3.674 1.00 25.00 C ATOM 317 CD PRO A 45 11.364 3.190 3.268 1.00 25.00 C ATOM 0 HA PRO A 45 10.617 6.244 3.036 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.118 5.017 1.841 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.992 6.109 3.206 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.484 3.513 3.602 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.450 4.395 4.709 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.669 2.397 2.585 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.908 2.708 4.133 1.00 25.00 H new ATOM 325 N ALA A 46 11.070 5.093 0.005 1.00 12.50 N ATOM 326 CA ALA A 46 10.892 5.468 -1.398 1.00 12.50 C ATOM 327 C ALA A 46 9.394 5.536 -1.713 1.00 12.50 C ATOM 328 O ALA A 46 8.746 6.526 -1.378 1.00 12.50 O ATOM 329 CB ALA A 46 11.605 4.458 -2.308 1.00 50.00 C ATOM 0 H ALA A 46 11.341 4.121 0.155 1.00 12.50 H new ATOM 0 HA ALA A 46 11.333 6.448 -1.579 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.466 4.746 -3.350 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.669 4.445 -2.074 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.186 3.465 -2.147 1.00 50.00 H new ATOM 335 N CYS A 47 8.842 4.467 -2.304 1.00 12.50 N ATOM 336 CA CYS A 47 7.408 4.400 -2.609 1.00 12.50 C ATOM 337 C CYS A 47 6.899 5.718 -3.226 1.00 12.50 C ATOM 338 O CYS A 47 6.676 6.697 -2.514 1.00 12.50 O ATOM 339 CB CYS A 47 6.629 4.110 -1.315 1.00 12.50 C ATOM 340 SG CYS A 47 6.076 2.349 -1.236 1.00 12.50 S ATOM 0 H CYS A 47 9.368 3.638 -2.580 1.00 12.50 H new ATOM 0 HA CYS A 47 7.251 3.603 -3.336 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.258 4.334 -0.453 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.762 4.768 -1.256 1.00 12.50 H new ATOM 0 HG CYS A 47 4.781 2.296 -1.335 1.00 12.50 H new ATOM 345 N PRO A 48 6.708 5.761 -4.525 1.00 12.50 N ATOM 346 CA PRO A 48 6.223 6.990 -5.236 1.00 12.50 C ATOM 347 C PRO A 48 4.945 7.583 -4.626 1.00 12.50 C ATOM 348 O PRO A 48 4.656 8.764 -4.816 1.00 12.50 O ATOM 349 CB PRO A 48 5.976 6.521 -6.679 1.00 25.00 C ATOM 350 CG PRO A 48 6.070 5.028 -6.660 1.00 25.00 C ATOM 351 CD PRO A 48 6.935 4.656 -5.462 1.00 25.00 C ATOM 0 HA PRO A 48 6.954 7.795 -5.162 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.996 6.844 -7.030 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.714 6.948 -7.358 1.00 25.00 H new ATOM 0 HG2 PRO A 48 5.080 4.579 -6.576 1.00 25.00 H new ATOM 0 HG3 PRO A 48 6.511 4.657 -7.585 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.639 3.698 -5.034 1.00 25.00 H new ATOM 0 HD3 PRO A 48 7.987 4.571 -5.736 1.00 25.00 H new ATOM 359 N PHE A 49 4.192 6.764 -3.896 1.00 12.50 N ATOM 360 CA PHE A 49 2.957 7.227 -3.263 1.00 12.50 C ATOM 361 C PHE A 49 2.884 6.697 -1.829 1.00 12.50 C ATOM 362 O PHE A 49 3.776 5.977 -1.387 1.00 12.50 O ATOM 363 CB PHE A 49 1.741 6.745 -4.068 1.00 50.00 C ATOM 364 CG PHE A 49 1.196 7.881 -4.905 1.00 50.00 C ATOM 365 CD1 PHE A 49 1.804 8.205 -6.126 1.00 50.00 C ATOM 366 CD2 PHE A 49 0.081 8.603 -4.465 1.00 50.00 C ATOM 367 CE1 PHE A 49 1.293 9.251 -6.905 1.00 50.00 C ATOM 368 CE2 PHE A 49 -0.427 9.649 -5.242 1.00 50.00 C ATOM 369 CZ PHE A 49 0.179 9.973 -6.463 1.00 50.00 C ATOM 0 H PHE A 49 4.412 5.782 -3.728 1.00 12.50 H new ATOM 0 HA PHE A 49 2.952 8.317 -3.241 1.00 12.50 H new ATOM 0 HB2 PHE A 49 2.026 5.912 -4.711 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.969 6.376 -3.392 1.00 50.00 H new ATOM 0 HD1 PHE A 49 2.665 7.649 -6.466 1.00 50.00 H new ATOM 0 HD2 PHE A 49 -0.388 8.352 -3.525 1.00 50.00 H new ATOM 0 HE1 PHE A 49 1.759 9.500 -7.847 1.00 50.00 H new ATOM 0 HE2 PHE A 49 -1.286 10.207 -4.901 1.00 50.00 H new ATOM 0 HZ PHE A 49 -0.214 10.780 -7.063 1.00 50.00 H new ATOM 379 N GLU A 50 1.825 7.062 -1.107 1.00 12.50 N ATOM 380 CA GLU A 50 1.665 6.610 0.278 1.00 12.50 C ATOM 381 C GLU A 50 0.218 6.196 0.542 1.00 12.50 C ATOM 382 O GLU A 50 -0.308 6.399 1.635 1.00 12.50 O ATOM 383 CB GLU A 50 2.080 7.723 1.253 1.00 12.50 C ATOM 384 CG GLU A 50 3.599 7.687 1.462 1.00 12.50 C ATOM 385 CD GLU A 50 3.995 8.514 2.689 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.268 9.437 3.026 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.025 8.214 3.272 1.00 12.50 O ATOM 0 H GLU A 50 1.074 7.661 -1.450 1.00 12.50 H new ATOM 0 HA GLU A 50 2.310 5.745 0.434 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.780 8.694 0.860 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.569 7.593 2.207 1.00 12.50 H new ATOM 0 HG2 GLU A 50 3.929 6.656 1.590 1.00 12.50 H new ATOM 0 HG3 GLU A 50 4.102 8.076 0.577 1.00 12.50 H new ATOM 394 N TRP A 51 -0.413 5.610 -0.471 1.00 12.50 N ATOM 395 CA TRP A 51 -1.799 5.158 -0.357 1.00 12.50 C ATOM 396 C TRP A 51 -2.103 4.133 -1.453 1.00 12.50 C ATOM 397 O TRP A 51 -2.041 4.451 -2.641 1.00 12.50 O ATOM 398 CB TRP A 51 -2.756 6.347 -0.510 1.00 12.50 C ATOM 399 CG TRP A 51 -2.835 7.148 0.757 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.357 8.407 0.908 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.435 6.786 2.038 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.620 8.836 2.196 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.283 7.875 2.931 1.00 12.50 C ATOM 404 CE3 TRP A 51 -4.091 5.632 2.509 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.760 7.821 4.242 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.571 5.576 3.828 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.406 6.668 4.692 1.00 12.50 C ATOM 0 H TRP A 51 0.012 5.436 -1.382 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.937 4.703 0.624 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.419 6.986 -1.326 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.749 5.986 -0.777 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.852 8.982 0.146 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.356 9.752 2.559 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.226 4.785 1.852 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.630 8.665 4.903 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -5.071 4.685 4.179 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.778 6.617 5.705 1.00 12.50 H new ATOM 418 N PHE A 52 -2.422 2.903 -1.053 1.00 12.50 N ATOM 419 CA PHE A 52 -2.723 1.848 -2.021 1.00 12.50 C ATOM 420 C PHE A 52 -3.830 0.943 -1.488 1.00 12.50 C ATOM 421 O PHE A 52 -3.915 0.692 -0.284 1.00 12.50 O ATOM 422 CB PHE A 52 -1.466 1.017 -2.317 1.00 12.50 C ATOM 423 CG PHE A 52 -0.351 1.927 -2.779 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.244 2.812 -1.877 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.085 1.888 -4.111 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.271 3.659 -2.298 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.117 2.736 -4.531 1.00 12.50 C ATOM 428 CZ PHE A 52 1.710 3.620 -3.623 1.00 12.50 C ATOM 0 H PHE A 52 -2.479 2.614 -0.077 1.00 12.50 H new ATOM 0 HA PHE A 52 -3.061 2.315 -2.946 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.159 0.474 -1.423 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.682 0.273 -3.084 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.091 2.841 -0.851 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.374 1.206 -4.811 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.726 4.345 -1.599 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.455 2.708 -5.556 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.507 4.272 -3.947 1.00 12.50 H new ATOM 438 N HIS A 53 -4.676 0.464 -2.394 1.00 12.50 N ATOM 439 CA HIS A 53 -5.787 -0.408 -2.016 1.00 12.50 C ATOM 440 C HIS A 53 -5.382 -1.865 -2.112 1.00 12.50 C ATOM 441 O HIS A 53 -4.410 -2.209 -2.786 1.00 12.50 O ATOM 442 CB HIS A 53 -6.999 -0.158 -2.922 1.00 12.50 C ATOM 443 CG HIS A 53 -6.829 1.152 -3.640 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.490 1.226 -4.980 1.00 12.50 N ATOM 445 CD2 HIS A 53 -6.905 2.447 -3.201 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.367 2.530 -5.290 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.609 3.313 -4.242 1.00 12.50 N ATOM 0 H HIS A 53 -4.616 0.663 -3.393 1.00 12.50 H new ATOM 0 HA HIS A 53 -6.055 -0.180 -0.984 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.100 -0.969 -3.643 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.913 -0.143 -2.328 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -6.358 0.439 -5.615 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -7.158 2.748 -2.195 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -6.104 2.896 -6.271 1.00 12.50 H new ATOM 456 N TYR A 54 -6.134 -2.717 -1.431 1.00 12.50 N ATOM 457 CA TYR A 54 -5.849 -4.143 -1.440 1.00 12.50 C ATOM 458 C TYR A 54 -6.268 -4.743 -2.776 1.00 12.50 C ATOM 459 O TYR A 54 -5.666 -5.709 -3.248 1.00 12.50 O ATOM 460 CB TYR A 54 -6.569 -4.827 -0.276 1.00 12.50 C ATOM 461 CG TYR A 54 -5.987 -4.351 1.045 1.00 12.50 C ATOM 462 CD1 TYR A 54 -5.098 -3.260 1.094 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.352 -4.997 2.227 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.587 -2.828 2.323 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.838 -4.560 3.453 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.960 -3.478 3.503 1.00 50.00 C ATOM 467 OH TYR A 54 -4.462 -3.051 4.717 1.00 50.00 O ATOM 0 H TYR A 54 -6.941 -2.448 -0.869 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.778 -4.302 -1.315 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.635 -4.604 -0.315 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.467 -5.909 -0.359 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.810 -2.757 0.183 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.032 -5.835 2.195 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.904 -1.992 2.360 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.123 -5.063 4.365 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.459 -2.071 4.743 1.00 50.00 H new ATOM 477 N GLY A 55 -7.272 -4.127 -3.404 1.00 12.50 N ATOM 478 CA GLY A 55 -7.731 -4.569 -4.716 1.00 12.50 C ATOM 479 C GLY A 55 -6.701 -4.142 -5.752 1.00 12.50 C ATOM 480 O GLY A 55 -6.549 -4.763 -6.808 1.00 12.50 O ATOM 0 H GLY A 55 -7.778 -3.326 -3.026 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.857 -5.652 -4.729 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.703 -4.133 -4.945 1.00 12.50 H new ATOM 484 N CYS A 56 -5.984 -3.076 -5.405 1.00 12.50 N ATOM 485 CA CYS A 56 -4.927 -2.532 -6.246 1.00 12.50 C ATOM 486 C CYS A 56 -3.717 -3.457 -6.207 1.00 12.50 C ATOM 487 O CYS A 56 -3.183 -3.851 -7.244 1.00 12.50 O ATOM 488 CB CYS A 56 -4.521 -1.151 -5.709 1.00 12.50 C ATOM 489 SG CYS A 56 -4.684 0.129 -7.006 1.00 12.50 S ATOM 0 H CYS A 56 -6.121 -2.567 -4.532 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.285 -2.444 -7.272 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.146 -0.890 -4.855 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.492 -1.184 -5.352 1.00 12.50 H new ATOM 0 HG CYS A 56 -5.319 1.156 -6.524 1.00 12.50 H new ATOM 494 N VAL A 57 -3.290 -3.787 -4.991 1.00 12.50 N ATOM 495 CA VAL A 57 -2.135 -4.650 -4.792 1.00 12.50 C ATOM 496 C VAL A 57 -2.562 -6.086 -4.480 1.00 12.50 C ATOM 497 O VAL A 57 -3.509 -6.608 -5.071 1.00 12.50 O ATOM 498 CB VAL A 57 -1.302 -4.105 -3.633 1.00 12.50 C ATOM 499 CG1 VAL A 57 -0.852 -2.676 -3.941 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.150 -4.109 -2.359 1.00 12.50 C ATOM 0 H VAL A 57 -3.730 -3.467 -4.128 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.548 -4.663 -5.711 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.422 -4.733 -3.494 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.259 -2.294 -3.110 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.249 -2.672 -4.849 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.727 -2.042 -4.084 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.560 -3.721 -1.528 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.029 -3.481 -2.505 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.466 -5.128 -2.135 1.00 12.50 H new ATOM 510 N GLY A 58 -1.844 -6.711 -3.546 1.00 12.50 N ATOM 511 CA GLY A 58 -2.134 -8.086 -3.143 1.00 12.50 C ATOM 512 C GLY A 58 -1.871 -8.297 -1.651 1.00 12.50 C ATOM 513 O GLY A 58 -0.718 -8.352 -1.226 1.00 12.50 O ATOM 0 H GLY A 58 -1.057 -6.286 -3.055 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.174 -8.321 -3.367 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.519 -8.774 -3.723 1.00 12.50 H new ATOM 517 N LEU A 59 -2.946 -8.433 -0.867 1.00 12.50 N ATOM 518 CA LEU A 59 -2.829 -8.663 0.580 1.00 12.50 C ATOM 519 C LEU A 59 -4.193 -8.588 1.269 1.00 12.50 C ATOM 520 O LEU A 59 -5.223 -8.404 0.618 1.00 12.50 O ATOM 521 CB LEU A 59 -1.862 -7.670 1.261 1.00 12.50 C ATOM 522 CG LEU A 59 -1.952 -6.239 0.687 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.326 -5.934 0.088 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.697 -5.237 1.814 1.00 12.50 C ATOM 0 H LEU A 59 -3.906 -8.388 -1.208 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.421 -9.668 0.690 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.076 -7.640 2.329 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.841 -8.035 1.151 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.208 -6.159 -0.105 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.335 -4.916 -0.301 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.533 -6.634 -0.722 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.090 -6.035 0.859 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.758 -4.223 1.420 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.446 -5.369 2.594 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.704 -5.405 2.232 1.00 12.50 H new ATOM 536 N LYS A 60 -4.178 -8.737 2.596 1.00 12.50 N ATOM 537 CA LYS A 60 -5.401 -8.691 3.392 1.00 12.50 C ATOM 538 C LYS A 60 -5.105 -8.121 4.778 1.00 12.50 C ATOM 539 O LYS A 60 -4.261 -8.645 5.506 1.00 12.50 O ATOM 540 CB LYS A 60 -5.987 -10.100 3.524 1.00 50.00 C ATOM 541 CG LYS A 60 -6.364 -10.628 2.135 1.00 50.00 C ATOM 542 CD LYS A 60 -6.918 -12.050 2.246 1.00 50.00 C ATOM 543 CE LYS A 60 -7.136 -12.618 0.842 1.00 50.00 C ATOM 544 NZ LYS A 60 -7.482 -14.062 0.936 1.00 50.00 N ATOM 0 H LYS A 60 -3.329 -8.891 3.140 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.124 -8.046 2.892 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.262 -10.765 3.993 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.866 -10.081 4.169 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.107 -9.974 1.678 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -5.489 -10.620 1.484 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -6.224 -12.681 2.802 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.857 -12.045 2.799 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -7.935 -12.074 0.339 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -6.235 -12.488 0.242 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -7.630 -14.446 -0.019 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -6.706 -14.576 1.400 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -8.353 -14.175 1.493 1.00 50.00 H new ATOM 558 N GLN A 61 -5.803 -7.043 5.129 1.00 12.50 N ATOM 559 CA GLN A 61 -5.617 -6.387 6.427 1.00 12.50 C ATOM 560 C GLN A 61 -4.161 -5.957 6.620 1.00 12.50 C ATOM 561 O GLN A 61 -3.708 -5.738 7.746 1.00 12.50 O ATOM 562 CB GLN A 61 -6.041 -7.332 7.559 1.00 25.00 C ATOM 563 CG GLN A 61 -6.990 -6.598 8.514 1.00 25.00 C ATOM 564 CD GLN A 61 -6.245 -5.491 9.257 1.00 50.00 C ATOM 565 OE1 GLN A 61 -5.353 -5.771 10.058 1.00 50.00 O ATOM 566 NE2 GLN A 61 -6.560 -4.243 9.039 1.00 50.00 N ATOM 0 H GLN A 61 -6.504 -6.603 4.533 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.242 -5.495 6.451 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -6.534 -8.212 7.146 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.163 -7.683 8.101 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -7.823 -6.172 7.954 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.414 -7.303 9.229 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -7.299 -4.012 8.375 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -6.067 -3.499 9.532 1.00 50.00 H new ATOM 575 N ALA A 62 -3.442 -5.832 5.508 1.00 12.50 N ATOM 576 CA ALA A 62 -2.038 -5.425 5.537 1.00 12.50 C ATOM 577 C ALA A 62 -1.222 -6.352 6.442 1.00 12.50 C ATOM 578 O ALA A 62 -1.033 -6.068 7.626 1.00 12.50 O ATOM 579 CB ALA A 62 -1.913 -3.974 6.025 1.00 50.00 C ATOM 0 H ALA A 62 -3.809 -6.007 4.572 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.644 -5.494 4.523 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.862 -3.685 6.041 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.460 -3.315 5.351 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.328 -3.891 7.030 1.00 50.00 H new ATOM 585 N PRO A 63 -0.742 -7.448 5.906 1.00 16.66 N ATOM 586 CA PRO A 63 0.075 -8.437 6.670 1.00 16.66 C ATOM 587 C PRO A 63 1.146 -7.769 7.538 1.00 16.66 C ATOM 588 O PRO A 63 1.755 -6.777 7.133 1.00 16.66 O ATOM 589 CB PRO A 63 0.720 -9.289 5.575 1.00 16.66 C ATOM 590 CG PRO A 63 -0.216 -9.219 4.415 1.00 16.66 C ATOM 591 CD PRO A 63 -0.934 -7.870 4.507 1.00 16.66 C ATOM 0 HA PRO A 63 -0.533 -9.011 7.370 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.705 -8.906 5.308 1.00 16.66 H new ATOM 0 HB3 PRO A 63 0.857 -10.318 5.908 1.00 16.66 H new ATOM 0 HG2 PRO A 63 0.327 -9.304 3.474 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -0.932 -10.041 4.445 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.510 -7.146 3.812 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.992 -7.965 4.262 1.00 16.66 H new ATOM 599 N LYS A 64 1.365 -8.328 8.730 1.00 25.00 N ATOM 600 CA LYS A 64 2.364 -7.799 9.661 1.00 25.00 C ATOM 601 C LYS A 64 2.063 -6.343 10.019 1.00 25.00 C ATOM 602 O LYS A 64 2.952 -5.602 10.440 1.00 25.00 O ATOM 603 CB LYS A 64 3.767 -7.901 9.048 1.00 25.00 C ATOM 604 CG LYS A 64 4.116 -9.370 8.792 1.00 25.00 C ATOM 605 CD LYS A 64 5.554 -9.465 8.274 1.00 25.00 C ATOM 606 CE LYS A 64 5.927 -10.934 8.066 1.00 25.00 C ATOM 607 NZ LYS A 64 4.991 -11.546 7.082 1.00 25.00 N ATOM 0 H LYS A 64 0.864 -9.147 9.073 1.00 25.00 H new ATOM 0 HA LYS A 64 2.324 -8.396 10.572 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.807 -7.340 8.114 1.00 25.00 H new ATOM 0 HB3 LYS A 64 4.501 -7.455 9.720 1.00 25.00 H new ATOM 0 HG2 LYS A 64 4.009 -9.947 9.711 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.426 -9.798 8.065 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.650 -8.918 7.336 1.00 25.00 H new ATOM 0 HD3 LYS A 64 6.239 -9.002 8.985 1.00 25.00 H new ATOM 0 HE2 LYS A 64 6.953 -11.013 7.707 1.00 25.00 H new ATOM 0 HE3 LYS A 64 5.879 -11.471 9.013 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 5.405 -12.424 6.709 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 4.087 -11.761 7.550 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 4.826 -10.881 6.300 1.00 25.00 H new ATOM 621 N GLY A 65 0.805 -5.943 9.849 1.00 25.00 N ATOM 622 CA GLY A 65 0.396 -4.576 10.157 1.00 25.00 C ATOM 623 C GLY A 65 0.848 -3.614 9.067 1.00 25.00 C ATOM 624 O GLY A 65 0.035 -2.905 8.474 1.00 25.00 O ATOM 0 H GLY A 65 0.056 -6.542 9.502 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -0.688 -4.531 10.260 1.00 25.00 H new ATOM 0 HA3 GLY A 65 0.820 -4.272 11.114 1.00 25.00 H new ATOM 628 N LYS A 66 2.151 -3.596 8.808 1.00 12.50 N ATOM 629 CA LYS A 66 2.710 -2.719 7.787 1.00 12.50 C ATOM 630 C LYS A 66 2.859 -3.459 6.459 1.00 12.50 C ATOM 631 O LYS A 66 3.447 -4.541 6.404 1.00 12.50 O ATOM 632 CB LYS A 66 4.088 -2.207 8.227 1.00 12.50 C ATOM 633 CG LYS A 66 3.943 -1.238 9.406 1.00 12.50 C ATOM 634 CD LYS A 66 5.304 -0.594 9.697 1.00 12.50 C ATOM 635 CE LYS A 66 5.228 0.240 10.981 1.00 12.50 C ATOM 636 NZ LYS A 66 5.833 1.579 10.734 1.00 12.50 N ATOM 0 H LYS A 66 2.837 -4.177 9.289 1.00 12.50 H new ATOM 0 HA LYS A 66 2.027 -1.880 7.655 1.00 12.50 H new ATOM 0 HB2 LYS A 66 4.721 -3.047 8.513 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.581 -1.706 7.394 1.00 12.50 H new ATOM 0 HG2 LYS A 66 3.206 -0.470 9.173 1.00 12.50 H new ATOM 0 HG3 LYS A 66 3.582 -1.769 10.287 1.00 12.50 H new ATOM 0 HD2 LYS A 66 6.066 -1.367 9.800 1.00 12.50 H new ATOM 0 HD3 LYS A 66 5.602 0.038 8.861 1.00 12.50 H new ATOM 0 HE2 LYS A 66 4.190 0.349 11.296 1.00 12.50 H new ATOM 0 HE3 LYS A 66 5.755 -0.267 11.789 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 5.783 2.148 11.603 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 6.827 1.464 10.452 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 5.311 2.061 9.974 1.00 12.50 H new ATOM 650 N TRP A 67 2.339 -2.857 5.392 1.00 99.99 N ATOM 651 CA TRP A 67 2.436 -3.444 4.060 1.00 99.99 C ATOM 652 C TRP A 67 3.158 -2.477 3.132 1.00 99.99 C ATOM 653 O TRP A 67 3.112 -1.263 3.334 1.00 99.99 O ATOM 654 CB TRP A 67 1.036 -3.756 3.513 1.00 99.99 C ATOM 655 CG TRP A 67 1.062 -3.856 2.014 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.868 -2.820 1.165 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.280 -5.030 1.179 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.935 -3.286 -0.134 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.195 -4.638 -0.180 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.536 -6.383 1.461 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.361 -5.554 -1.218 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.703 -7.308 0.417 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.617 -6.893 -0.919 1.00 99.99 C ATOM 0 H TRP A 67 1.847 -1.964 5.425 1.00 99.99 H new ATOM 0 HA TRP A 67 2.999 -4.376 4.119 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.674 -4.692 3.939 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.339 -2.976 3.818 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.690 -1.795 1.456 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.807 -2.700 -0.959 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.605 -6.714 2.487 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.292 -5.230 -2.246 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.899 -8.345 0.645 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.749 -7.609 -1.717 1.00 99.99 H new ATOM 674 N TYR A 68 3.823 -3.021 2.118 1.00 99.99 N ATOM 675 CA TYR A 68 4.545 -2.191 1.169 1.00 99.99 C ATOM 676 C TYR A 68 3.659 -1.880 -0.024 1.00 99.99 C ATOM 677 O TYR A 68 3.215 -2.777 -0.734 1.00 99.99 O ATOM 678 CB TYR A 68 5.824 -2.888 0.724 1.00 99.99 C ATOM 679 CG TYR A 68 6.825 -2.801 1.851 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.506 -1.599 2.088 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.058 -3.910 2.670 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.422 -1.511 3.142 1.00 99.99 C ATOM 683 CE2 TYR A 68 7.973 -3.821 3.726 1.00 99.99 C ATOM 684 CZ TYR A 68 8.654 -2.621 3.961 1.00 99.99 C ATOM 685 OH TYR A 68 9.555 -2.532 5.002 1.00 99.99 O ATOM 0 H TYR A 68 3.875 -4.023 1.936 1.00 99.99 H new ATOM 0 HA TYR A 68 4.819 -1.253 1.652 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.622 -3.930 0.474 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.221 -2.416 -0.175 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.324 -0.741 1.457 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.532 -4.836 2.488 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.950 -0.586 3.323 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.153 -4.678 4.359 1.00 99.99 H new ATOM 0 HH TYR A 68 9.597 -3.391 5.472 1.00 99.99 H new ATOM 695 N CYS A 69 3.399 -0.594 -0.197 1.00 99.99 N ATOM 696 CA CYS A 69 2.542 -0.078 -1.266 1.00 99.99 C ATOM 697 C CYS A 69 2.425 -1.007 -2.481 1.00 99.99 C ATOM 698 O CYS A 69 1.356 -1.112 -3.076 1.00 99.99 O ATOM 699 CB CYS A 69 3.054 1.291 -1.714 1.00 99.99 C ATOM 700 SG CYS A 69 4.814 1.545 -1.226 1.00 99.99 S ATOM 0 H CYS A 69 3.780 0.135 0.406 1.00 99.99 H new ATOM 0 HA CYS A 69 1.540 -0.004 -0.844 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.959 1.380 -2.796 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.436 2.074 -1.274 1.00 99.99 H new ATOM 0 HG CYS A 69 5.430 2.213 -2.156 1.00 99.99 H new ATOM 705 N SER A 70 3.513 -1.664 -2.852 1.00 99.99 N ATOM 706 CA SER A 70 3.503 -2.565 -4.001 1.00 99.99 C ATOM 707 C SER A 70 4.652 -3.558 -3.901 1.00 99.99 C ATOM 708 O SER A 70 5.594 -3.345 -3.135 1.00 99.99 O ATOM 709 CB SER A 70 3.645 -1.762 -5.299 1.00 99.99 C ATOM 710 OG SER A 70 2.510 -0.923 -5.464 1.00 99.99 O ATOM 0 H SER A 70 4.413 -1.593 -2.378 1.00 99.99 H new ATOM 0 HA SER A 70 2.557 -3.106 -4.007 1.00 99.99 H new ATOM 0 HB2 SER A 70 4.554 -1.161 -5.270 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.737 -2.438 -6.149 1.00 99.99 H new ATOM 0 HG SER A 70 1.850 -1.124 -4.768 1.00 99.99 H new ATOM 716 N LYS A 71 4.581 -4.634 -4.683 1.00 99.99 N ATOM 717 CA LYS A 71 5.641 -5.638 -4.674 1.00 99.99 C ATOM 718 C LYS A 71 6.991 -4.951 -4.855 1.00 99.99 C ATOM 719 O LYS A 71 8.033 -5.481 -4.470 1.00 99.99 O ATOM 720 CB LYS A 71 5.404 -6.660 -5.788 1.00 99.99 C ATOM 721 CG LYS A 71 4.115 -7.435 -5.495 1.00 99.99 C ATOM 722 CD LYS A 71 3.983 -8.606 -6.472 1.00 99.99 C ATOM 723 CE LYS A 71 2.716 -9.406 -6.153 1.00 99.99 C ATOM 724 NZ LYS A 71 1.552 -8.481 -6.049 1.00 99.99 N ATOM 0 H LYS A 71 3.811 -4.831 -5.322 1.00 99.99 H new ATOM 0 HA LYS A 71 5.636 -6.164 -3.719 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.328 -6.155 -6.751 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.248 -7.346 -5.854 1.00 99.99 H new ATOM 0 HG2 LYS A 71 4.126 -7.804 -4.469 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.253 -6.774 -5.586 1.00 99.99 H new ATOM 0 HD2 LYS A 71 3.942 -8.235 -7.496 1.00 99.99 H new ATOM 0 HD3 LYS A 71 4.859 -9.251 -6.402 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.536 -10.147 -6.932 1.00 99.99 H new ATOM 0 HE3 LYS A 71 2.844 -9.952 -5.218 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 0.669 -9.023 -6.138 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.572 -8.000 -5.127 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 1.602 -7.773 -6.809 1.00 99.99 H new ATOM 738 N ASP A 72 6.944 -3.743 -5.419 1.00 99.99 N ATOM 739 CA ASP A 72 8.143 -2.943 -5.626 1.00 99.99 C ATOM 740 C ASP A 72 8.337 -2.002 -4.438 1.00 99.99 C ATOM 741 O ASP A 72 9.429 -1.914 -3.884 1.00 99.99 O ATOM 742 CB ASP A 72 8.021 -2.125 -6.914 1.00 99.99 C ATOM 743 CG ASP A 72 7.898 -3.045 -8.129 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.385 -4.163 -8.060 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.323 -2.614 -9.115 1.00 99.99 O ATOM 0 H ASP A 72 6.083 -3.300 -5.740 1.00 99.99 H new ATOM 0 HA ASP A 72 9.002 -3.608 -5.713 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.149 -1.473 -6.855 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.893 -1.481 -7.026 1.00 99.99 H new ATOM 750 N CYS A 73 7.254 -1.322 -4.035 1.00 12.50 N ATOM 751 CA CYS A 73 7.293 -0.403 -2.885 1.00 12.50 C ATOM 752 C CYS A 73 8.059 -1.061 -1.728 1.00 12.50 C ATOM 753 O CYS A 73 8.536 -0.382 -0.821 1.00 12.50 O ATOM 754 CB CYS A 73 5.852 -0.083 -2.454 1.00 12.50 C ATOM 755 SG CYS A 73 5.682 1.591 -1.655 1.00 12.50 S ATOM 0 H CYS A 73 6.342 -1.390 -4.486 1.00 12.50 H new ATOM 0 HA CYS A 73 7.801 0.521 -3.161 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.199 -0.131 -3.326 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.509 -0.848 -1.757 1.00 12.50 H new ATOM 0 HG CYS A 73 4.743 1.550 -0.757 1.00 12.50 H new ATOM 760 N LYS A 74 8.193 -2.392 -1.793 1.00 12.50 N ATOM 761 CA LYS A 74 8.929 -3.148 -0.780 1.00 12.50 C ATOM 762 C LYS A 74 10.385 -3.276 -1.211 1.00 12.50 C ATOM 763 O LYS A 74 11.303 -2.950 -0.461 1.00 12.50 O ATOM 764 CB LYS A 74 8.334 -4.554 -0.618 1.00 16.66 C ATOM 765 CG LYS A 74 9.051 -5.292 0.526 1.00 16.66 C ATOM 766 CD LYS A 74 9.529 -6.668 0.046 1.00 50.00 C ATOM 767 CE LYS A 74 8.339 -7.631 -0.033 1.00 50.00 C ATOM 768 NZ LYS A 74 8.835 -9.037 -0.049 1.00 50.00 N ATOM 0 H LYS A 74 7.799 -2.965 -2.539 1.00 12.50 H new ATOM 0 HA LYS A 74 8.858 -2.620 0.171 1.00 12.50 H new ATOM 0 HB2 LYS A 74 7.267 -4.486 -0.407 1.00 16.66 H new ATOM 0 HB3 LYS A 74 8.440 -5.114 -1.547 1.00 16.66 H new ATOM 0 HG2 LYS A 74 9.901 -4.704 0.873 1.00 16.66 H new ATOM 0 HG3 LYS A 74 8.376 -5.408 1.374 1.00 16.66 H new ATOM 0 HD2 LYS A 74 10.002 -6.578 -0.932 1.00 50.00 H new ATOM 0 HD3 LYS A 74 10.282 -7.061 0.729 1.00 50.00 H new ATOM 0 HE2 LYS A 74 7.677 -7.478 0.819 1.00 50.00 H new ATOM 0 HE3 LYS A 74 7.755 -7.430 -0.931 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 8.027 -9.690 -0.103 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 9.450 -9.179 -0.876 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 9.374 -9.225 0.820 1.00 50.00 H new ATOM 782 N GLU A 75 10.571 -3.753 -2.439 1.00 12.50 N ATOM 783 CA GLU A 75 11.903 -3.932 -3.006 1.00 12.50 C ATOM 784 C GLU A 75 12.638 -2.596 -3.077 1.00 12.50 C ATOM 785 O GLU A 75 13.832 -2.517 -2.791 1.00 12.50 O ATOM 786 CB GLU A 75 11.779 -4.527 -4.411 1.00 50.00 C ATOM 787 CG GLU A 75 13.157 -4.966 -4.920 1.00 50.00 C ATOM 788 CD GLU A 75 13.037 -5.596 -6.310 1.00 50.00 C ATOM 789 OE1 GLU A 75 11.934 -5.646 -6.834 1.00 50.00 O ATOM 790 OE2 GLU A 75 14.055 -6.018 -6.833 1.00 50.00 O ATOM 0 H GLU A 75 9.811 -4.024 -3.063 1.00 12.50 H new ATOM 0 HA GLU A 75 12.472 -4.608 -2.367 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.100 -5.380 -4.395 1.00 50.00 H new ATOM 0 HB3 GLU A 75 11.350 -3.790 -5.090 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.827 -4.108 -4.960 1.00 50.00 H new ATOM 0 HG3 GLU A 75 13.597 -5.682 -4.226 1.00 50.00 H new ATOM 797 N ILE A 76 11.908 -1.548 -3.456 1.00 16.66 N ATOM 798 CA ILE A 76 12.489 -0.213 -3.559 1.00 16.66 C ATOM 799 C ILE A 76 13.072 0.204 -2.211 1.00 16.66 C ATOM 800 O ILE A 76 14.098 0.884 -2.152 1.00 16.66 O ATOM 801 CB ILE A 76 11.420 0.794 -4.014 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.749 0.291 -5.302 1.00 50.00 C ATOM 803 CG2 ILE A 76 12.075 2.150 -4.295 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.389 0.976 -5.483 1.00 50.00 C ATOM 0 H ILE A 76 10.918 -1.598 -3.696 1.00 16.66 H new ATOM 0 HA ILE A 76 13.289 -0.228 -4.299 1.00 16.66 H new ATOM 0 HB ILE A 76 10.674 0.899 -3.226 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.388 0.499 -6.160 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.618 -0.790 -5.256 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.315 2.861 -4.617 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.555 2.517 -3.388 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.823 2.037 -5.080 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.919 0.615 -6.398 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.749 0.746 -4.631 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.531 2.055 -5.549 1.00 50.00 H new ATOM 816 N ALA A 77 12.420 -0.225 -1.128 1.00 50.00 N ATOM 817 CA ALA A 77 12.892 0.092 0.217 1.00 50.00 C ATOM 818 C ALA A 77 14.150 -0.709 0.532 1.00 50.00 C ATOM 819 O ALA A 77 15.021 -0.250 1.270 1.00 50.00 O ATOM 820 CB ALA A 77 11.811 -0.234 1.253 1.00 50.00 C ATOM 0 H ALA A 77 11.570 -0.788 -1.157 1.00 50.00 H new ATOM 0 HA ALA A 77 13.119 1.157 0.260 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.178 0.008 2.250 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.917 0.353 1.043 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.568 -1.295 1.203 1.00 50.00 H new ATOM 826 N ASN A 78 14.236 -1.910 -0.037 1.00 50.00 N ATOM 827 CA ASN A 78 15.389 -2.775 0.183 1.00 50.00 C ATOM 828 C ASN A 78 16.600 -2.252 -0.584 1.00 50.00 C ATOM 829 O ASN A 78 17.740 -2.424 -0.154 1.00 50.00 O ATOM 830 CB ASN A 78 15.065 -4.204 -0.270 1.00 50.00 C ATOM 831 CG ASN A 78 16.049 -5.194 0.353 1.00 50.00 C ATOM 832 OD1 ASN A 78 16.982 -4.793 1.050 1.00 50.00 O ATOM 833 ND2 ASN A 78 15.892 -6.472 0.144 1.00 50.00 N ATOM 0 H ASN A 78 13.523 -2.303 -0.651 1.00 50.00 H new ATOM 0 HA ASN A 78 15.623 -2.780 1.248 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.046 -4.462 0.019 1.00 50.00 H new ATOM 0 HB3 ASN A 78 15.113 -4.268 -1.357 1.00 50.00 H new ATOM 0 HD21 ASN A 78 16.542 -7.140 0.558 1.00 50.00 H new ATOM 0 HD22 ASN A 78 15.119 -6.803 -0.433 1.00 50.00 H new ATOM 840 N GLN A 79 16.341 -1.607 -1.721 1.00 25.00 N ATOM 841 CA GLN A 79 17.412 -1.053 -2.545 1.00 25.00 C ATOM 842 C GLN A 79 18.063 0.139 -1.845 1.00 25.00 C ATOM 843 O GLN A 79 19.215 0.476 -2.115 1.00 25.00 O ATOM 844 CB GLN A 79 16.846 -0.609 -3.898 1.00 25.00 C ATOM 845 CG GLN A 79 17.990 -0.235 -4.848 1.00 25.00 C ATOM 846 CD GLN A 79 17.429 0.231 -6.189 1.00 50.00 C ATOM 847 OE1 GLN A 79 16.237 0.075 -6.457 1.00 50.00 O ATOM 848 NE2 GLN A 79 18.224 0.799 -7.055 1.00 50.00 N ATOM 0 H GLN A 79 15.402 -1.456 -2.091 1.00 25.00 H new ATOM 0 HA GLN A 79 18.167 -1.824 -2.701 1.00 25.00 H new ATOM 0 HB2 GLN A 79 16.249 -1.411 -4.332 1.00 25.00 H new ATOM 0 HB3 GLN A 79 16.182 0.245 -3.761 1.00 25.00 H new ATOM 0 HG2 GLN A 79 18.597 0.555 -4.405 1.00 25.00 H new ATOM 0 HG3 GLN A 79 18.644 -1.094 -4.998 1.00 25.00 H new ATOM 0 HE21 GLN A 79 19.211 0.928 -6.833 1.00 50.00 H new ATOM 0 HE22 GLN A 79 17.858 1.114 -7.954 1.00 50.00 H new ATOM 857 N ARG A 80 17.311 0.770 -0.948 1.00 25.00 N ATOM 858 CA ARG A 80 17.813 1.927 -0.211 1.00 25.00 C ATOM 859 C ARG A 80 17.920 1.610 1.277 1.00 25.00 C ATOM 860 O ARG A 80 17.424 0.581 1.737 1.00 25.00 O ATOM 861 CB ARG A 80 16.871 3.118 -0.410 1.00 50.00 C ATOM 862 CG ARG A 80 16.891 3.552 -1.878 1.00 50.00 C ATOM 863 CD ARG A 80 15.963 4.754 -2.068 1.00 50.00 C ATOM 864 NE ARG A 80 16.562 5.956 -1.489 1.00 50.00 N ATOM 865 CZ ARG A 80 17.457 6.679 -2.161 1.00 50.00 C ATOM 866 NH1 ARG A 80 17.829 6.319 -3.359 1.00 50.00 N ATOM 867 NH2 ARG A 80 17.967 7.750 -1.616 1.00 50.00 N ATOM 0 H ARG A 80 16.355 0.502 -0.714 1.00 25.00 H new ATOM 0 HA ARG A 80 18.804 2.175 -0.591 1.00 25.00 H new ATOM 0 HB2 ARG A 80 15.858 2.846 -0.115 1.00 50.00 H new ATOM 0 HB3 ARG A 80 17.177 3.947 0.228 1.00 50.00 H new ATOM 0 HG2 ARG A 80 17.906 3.812 -2.177 1.00 50.00 H new ATOM 0 HG3 ARG A 80 16.572 2.728 -2.516 1.00 50.00 H new ATOM 0 HD2 ARG A 80 15.772 4.910 -3.130 1.00 50.00 H new ATOM 0 HD3 ARG A 80 15.000 4.556 -1.597 1.00 50.00 H new ATOM 0 HE ARG A 80 16.289 6.247 -0.550 1.00 50.00 H new ATOM 0 HH11 ARG A 80 17.434 5.481 -3.785 1.00 50.00 H new ATOM 0 HH12 ARG A 80 18.514 6.876 -3.869 1.00 50.00 H new ATOM 0 HH21 ARG A 80 17.680 8.031 -0.678 1.00 50.00 H new ATOM 0 HH22 ARG A 80 18.652 8.306 -2.128 1.00 50.00 H new ATOM 881 N SER A 81 18.566 2.507 2.021 1.00 25.00 N ATOM 882 CA SER A 81 18.733 2.331 3.463 1.00 25.00 C ATOM 883 C SER A 81 19.486 1.038 3.779 1.00 25.00 C ATOM 884 O SER A 81 18.933 -0.059 3.678 1.00 25.00 O ATOM 885 CB SER A 81 17.363 2.318 4.147 1.00 50.00 C ATOM 886 OG SER A 81 17.511 2.715 5.505 1.00 50.00 O ATOM 0 H SER A 81 18.982 3.361 1.650 1.00 25.00 H new ATOM 0 HA SER A 81 19.321 3.167 3.842 1.00 25.00 H new ATOM 0 HB2 SER A 81 16.680 2.993 3.631 1.00 50.00 H new ATOM 0 HB3 SER A 81 16.927 1.321 4.093 1.00 50.00 H new ATOM 0 HG SER A 81 16.635 2.709 5.945 1.00 50.00 H new ATOM 892 N LYS A 82 20.753 1.179 4.169 1.00 50.00 N ATOM 893 CA LYS A 82 21.586 0.025 4.506 1.00 50.00 C ATOM 894 C LYS A 82 21.673 -0.947 3.329 1.00 50.00 C ATOM 895 O LYS A 82 21.441 -2.147 3.484 1.00 50.00 O ATOM 896 CB LYS A 82 21.016 -0.693 5.736 1.00 50.00 C ATOM 897 CG LYS A 82 22.088 -1.607 6.343 1.00 50.00 C ATOM 898 CD LYS A 82 21.561 -2.238 7.635 1.00 50.00 C ATOM 899 CE LYS A 82 20.580 -3.366 7.299 1.00 50.00 C ATOM 900 NZ LYS A 82 19.968 -3.883 8.556 1.00 50.00 N ATOM 0 H LYS A 82 21.224 2.079 4.259 1.00 50.00 H new ATOM 0 HA LYS A 82 22.591 0.383 4.731 1.00 50.00 H new ATOM 0 HB2 LYS A 82 20.686 0.037 6.475 1.00 50.00 H new ATOM 0 HB3 LYS A 82 20.141 -1.279 5.454 1.00 50.00 H new ATOM 0 HG2 LYS A 82 22.360 -2.387 5.631 1.00 50.00 H new ATOM 0 HG3 LYS A 82 22.992 -1.035 6.550 1.00 50.00 H new ATOM 0 HD2 LYS A 82 22.391 -2.629 8.224 1.00 50.00 H new ATOM 0 HD3 LYS A 82 21.065 -1.482 8.244 1.00 50.00 H new ATOM 0 HE2 LYS A 82 19.803 -2.999 6.628 1.00 50.00 H new ATOM 0 HE3 LYS A 82 21.099 -4.170 6.777 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 19.302 -4.649 8.328 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 20.715 -4.248 9.181 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 19.460 -3.113 9.037 1.00 50.00 H new ATOM 914 N SER A 83 22.016 -0.414 2.155 1.00 50.00 N ATOM 915 CA SER A 83 22.144 -1.230 0.945 1.00 50.00 C ATOM 916 C SER A 83 20.784 -1.766 0.496 1.00 50.00 C ATOM 917 O SER A 83 20.351 -1.394 -0.581 1.00 0.00 O ATOM 918 CB SER A 83 23.108 -2.396 1.189 1.00 50.00 C ATOM 919 OG SER A 83 24.235 -1.930 1.921 1.00 50.00 O ATOM 0 H SER A 83 22.210 0.578 2.016 1.00 50.00 H new ATOM 0 HA SER A 83 22.542 -0.595 0.153 1.00 50.00 H new ATOM 0 HB2 SER A 83 22.604 -3.190 1.741 1.00 50.00 H new ATOM 0 HB3 SER A 83 23.429 -2.823 0.239 1.00 50.00 H new ATOM 0 HG SER A 83 24.852 -2.674 2.080 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 5.063 2.364 -2.442 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -3.585 -0.032 -7.629 1.00 12.50 ZN