USER MOD reduce.3.24.130724 H: found=0, std=0, add=541, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 536 hydrogens (19 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 NoAdj-H: P 4 M3L H2 : P 4 M3L N : P 3 THR C :(H bumps) USER MOD NoAdj-H: P 4 M3L H : P 4 M3L N : P 3 THR C :(H bumps) USER MOD Set 1.1: A 79 GLN : amide:sc= 0 X(o=0,f=0.34) USER MOD Set 1.2: A 83 SER OG : rot 140:sc= 0 USER MOD Set 2.1: A 29 CYS SG : rot -115:sc= -40.7! USER MOD Set 2.2: A 31 CYS SG : rot 57:sc= -33.4! USER MOD Set 2.3: A 33 ASN : amide:sc= -7.24! C(o=-1.5e+02!,f=-1.5e+02!) USER MOD Set 2.4: A 36 TYR OH : rot 180:sc= -0.464! USER MOD Set 2.5: A 39 MET CE :methyl 161:sc= -7.44! (180deg=-5.13!) USER MOD Set 2.6: A 53 HIS : no HE2:sc= -14.1! C(o=-1.5e+02!,f=-1.5e+02!) USER MOD Set 2.7: A 56 CYS SG : rot -80:sc= -46.8! USER MOD Set 3.1: A 42 CYS SG : rot 159:sc= -68.1! USER MOD Set 3.2: A 44 ASN : amide:sc= -13.3! C(o=-2.4e+02!,f=-3.9e+02!) USER MOD Set 3.3: A 47 CYS SG : rot -118:sc= -46.9! USER MOD Set 3.4: A 69 CYS SG : rot 176:sc= -62.2! USER MOD Set 3.5: A 73 CYS SG : rot -152:sc= -46.7! USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 TYR OH : rot 180:sc= -0.238 USER MOD Single : A 35 SER OG : rot 80:sc= -0.239! USER MOD Single : A 54 TYR OH : rot 67:sc= 0.236 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -1.11! K(o=-1.1!,f=0) USER MOD Single : A 64 LYS NZ :NH3+ -109:sc= -0.816 (180deg=-2.92!) 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 168:sc= 0.664 USER MOD Single : A 71 LYS NZ :NH3+ -135:sc= -0.322 (180deg=-1.5!) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -1.73 K(o=-1.7,f=-0.2) USER MOD Single : A 81 SER OG : rot -1:sc= 0.639 USER MOD Single : A 82 LYS NZ :NH3+ 160:sc= -0.0163 (180deg=-0.197) USER MOD Single : P 1 ALA N :NH3+ -159:sc= -0.858 (180deg=-1.15) USER MOD Single : P 3 THR OG1 : rot 160:sc= 0 USER MOD Single : P 5 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : P 6 THR OG1 : rot -160:sc= -0.599 USER MOD Single : P 9 LYS NZ :NH3+ -171:sc= -0.566 (180deg=-0.935) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -6.843 18.450 2.779 1.00 25.00 N ATOM 2 CA GLN A 24 -5.457 18.029 2.615 1.00 25.00 C ATOM 3 C GLN A 24 -5.391 16.916 1.573 1.00 25.00 C ATOM 4 O GLN A 24 -6.050 15.885 1.717 1.00 25.00 O ATOM 5 CB GLN A 24 -4.895 17.530 3.948 1.00 50.00 C ATOM 6 CG GLN A 24 -3.401 17.231 3.798 1.00 50.00 C ATOM 7 CD GLN A 24 -2.829 16.748 5.126 1.00 50.00 C ATOM 8 OE1 GLN A 24 -3.216 15.688 5.620 1.00 50.00 O ATOM 9 NE2 GLN A 24 -1.925 17.463 5.737 1.00 50.00 N ATOM 0 HA GLN A 24 -4.859 18.877 2.282 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -5.050 18.281 4.723 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -5.426 16.632 4.264 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -3.249 16.473 3.030 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -2.874 18.127 3.470 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -1.606 18.340 5.327 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -1.537 17.145 6.625 1.00 50.00 H new ATOM 18 N GLU A 25 -4.616 17.138 0.514 1.00 50.00 N ATOM 19 CA GLU A 25 -4.500 16.151 -0.557 1.00 50.00 C ATOM 20 C GLU A 25 -3.033 15.816 -0.837 1.00 50.00 C ATOM 21 O GLU A 25 -2.246 16.690 -1.201 1.00 50.00 O ATOM 22 CB GLU A 25 -5.180 16.701 -1.817 1.00 50.00 C ATOM 23 CG GLU A 25 -6.698 16.737 -1.594 1.00 50.00 C ATOM 24 CD GLU A 25 -7.443 16.964 -2.912 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.793 17.255 -3.905 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.657 16.846 -2.905 1.00 50.00 O ATOM 0 H GLU A 25 -4.064 17.984 0.375 1.00 50.00 H new ATOM 0 HA GLU A 25 -4.993 15.229 -0.250 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.809 17.702 -2.038 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.941 16.075 -2.677 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.025 15.799 -1.145 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.947 17.532 -0.890 1.00 50.00 H new ATOM 33 N GLU A 26 -2.676 14.542 -0.647 1.00 12.50 N ATOM 34 CA GLU A 26 -1.299 14.093 -0.862 1.00 12.50 C ATOM 35 C GLU A 26 -1.258 12.759 -1.610 1.00 12.50 C ATOM 36 O GLU A 26 -1.957 11.812 -1.247 1.00 12.50 O ATOM 37 CB GLU A 26 -0.597 13.939 0.494 1.00 12.50 C ATOM 38 CG GLU A 26 0.874 13.562 0.285 1.00 12.50 C ATOM 39 CD GLU A 26 1.566 13.367 1.634 1.00 50.00 C ATOM 40 OE1 GLU A 26 1.172 14.025 2.587 1.00 50.00 O ATOM 41 OE2 GLU A 26 2.480 12.562 1.698 1.00 50.00 O ATOM 0 H GLU A 26 -3.318 13.808 -0.347 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.787 14.840 -1.469 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -0.666 14.871 1.056 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -1.097 13.172 1.086 1.00 12.50 H new ATOM 0 HG2 GLU A 26 0.942 12.647 -0.303 1.00 12.50 H new ATOM 0 HG3 GLU A 26 1.380 14.343 -0.282 1.00 12.50 H new ATOM 48 N VAL A 27 -0.415 12.692 -2.643 1.00 12.50 N ATOM 49 CA VAL A 27 -0.265 11.467 -3.429 1.00 12.50 C ATOM 50 C VAL A 27 0.468 10.409 -2.607 1.00 12.50 C ATOM 51 O VAL A 27 1.262 10.745 -1.728 1.00 12.50 O ATOM 52 CB VAL A 27 0.526 11.766 -4.709 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.837 10.462 -5.452 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.300 12.685 -5.612 1.00 16.66 C ATOM 0 H VAL A 27 0.171 13.467 -2.953 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.253 11.092 -3.696 1.00 12.50 H new ATOM 0 HB VAL A 27 1.463 12.256 -4.445 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.399 10.685 -6.359 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.429 9.810 -4.810 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.095 9.963 -5.716 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.260 12.899 -6.522 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.238 12.194 -5.870 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.510 13.617 -5.088 1.00 16.66 H new ATOM 64 N TYR A 28 0.199 9.131 -2.889 1.00 12.50 N ATOM 65 CA TYR A 28 0.852 8.053 -2.147 1.00 12.50 C ATOM 66 C TYR A 28 1.185 6.857 -3.051 1.00 12.50 C ATOM 67 O TYR A 28 2.313 6.735 -3.529 1.00 12.50 O ATOM 68 CB TYR A 28 -0.040 7.596 -0.987 1.00 12.50 C ATOM 69 CG TYR A 28 -0.060 8.643 0.105 1.00 12.50 C ATOM 70 CD1 TYR A 28 1.080 8.863 0.890 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.225 9.383 0.343 1.00 12.50 C ATOM 72 CE1 TYR A 28 1.053 9.821 1.911 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.249 10.343 1.362 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.110 10.560 2.148 1.00 12.50 C ATOM 75 OH TYR A 28 -0.138 11.499 3.158 1.00 12.50 O ATOM 0 H TYR A 28 -0.453 8.823 -3.611 1.00 12.50 H new ATOM 0 HA TYR A 28 1.790 8.446 -1.755 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.053 7.417 -1.347 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.328 6.651 -0.587 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.979 8.294 0.707 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.105 9.213 -0.260 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.932 9.989 2.516 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.146 10.917 1.542 1.00 12.50 H new ATOM 0 HH TYR A 28 -1.021 11.923 3.186 1.00 12.50 H new ATOM 85 N CYS A 29 0.209 5.964 -3.255 1.00 12.50 N ATOM 86 CA CYS A 29 0.424 4.763 -4.075 1.00 12.50 C ATOM 87 C CYS A 29 0.930 5.106 -5.474 1.00 12.50 C ATOM 88 O CYS A 29 0.867 6.257 -5.909 1.00 12.50 O ATOM 89 CB CYS A 29 -0.871 3.939 -4.165 1.00 12.50 C ATOM 90 SG CYS A 29 -1.906 4.473 -5.584 1.00 12.50 S ATOM 0 H CYS A 29 -0.731 6.048 -2.867 1.00 12.50 H new ATOM 0 HA CYS A 29 1.196 4.169 -3.585 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.625 2.882 -4.269 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.437 4.045 -3.239 1.00 12.50 H new ATOM 0 HG CYS A 29 -3.020 4.978 -5.143 1.00 12.50 H new ATOM 95 N PHE A 30 1.432 4.084 -6.171 1.00 12.50 N ATOM 96 CA PHE A 30 1.953 4.265 -7.525 1.00 12.50 C ATOM 97 C PHE A 30 0.853 4.749 -8.461 1.00 12.50 C ATOM 98 O PHE A 30 1.083 4.958 -9.651 1.00 12.50 O ATOM 99 CB PHE A 30 2.541 2.952 -8.053 1.00 16.66 C ATOM 100 CG PHE A 30 3.382 2.298 -6.978 1.00 16.66 C ATOM 101 CD1 PHE A 30 4.099 3.086 -6.064 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.447 0.901 -6.896 1.00 16.66 C ATOM 103 CE1 PHE A 30 4.875 2.477 -5.075 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.225 0.293 -5.904 1.00 50.00 C ATOM 105 CZ PHE A 30 4.939 1.080 -4.994 1.00 50.00 C ATOM 0 H PHE A 30 1.488 3.128 -5.821 1.00 12.50 H new ATOM 0 HA PHE A 30 2.741 5.017 -7.488 1.00 12.50 H new ATOM 0 HB2 PHE A 30 1.739 2.281 -8.359 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.149 3.145 -8.937 1.00 16.66 H new ATOM 0 HD1 PHE A 30 4.051 4.163 -6.125 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.897 0.293 -7.599 1.00 16.66 H new ATOM 0 HE1 PHE A 30 5.426 3.084 -4.372 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.274 -0.784 -5.841 1.00 50.00 H new ATOM 0 HZ PHE A 30 5.540 0.610 -4.229 1.00 50.00 H new ATOM 115 N CYS A 31 -0.333 4.944 -7.903 1.00 12.50 N ATOM 116 CA CYS A 31 -1.463 5.429 -8.676 1.00 12.50 C ATOM 117 C CYS A 31 -1.245 6.898 -9.006 1.00 12.50 C ATOM 118 O CYS A 31 -1.898 7.457 -9.886 1.00 12.50 O ATOM 119 CB CYS A 31 -2.760 5.245 -7.887 1.00 12.50 C ATOM 120 SG CYS A 31 -2.385 4.554 -6.229 1.00 12.50 S ATOM 0 H CYS A 31 -0.536 4.773 -6.918 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.544 4.859 -9.602 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.273 6.201 -7.785 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.433 4.578 -8.426 1.00 12.50 H new ATOM 0 HG CYS A 31 -1.556 5.340 -5.609 1.00 12.50 H new ATOM 125 N ARG A 32 -0.291 7.502 -8.293 1.00 12.50 N ATOM 126 CA ARG A 32 0.073 8.902 -8.497 1.00 12.50 C ATOM 127 C ARG A 32 -1.052 9.860 -8.099 1.00 12.50 C ATOM 128 O ARG A 32 -0.983 11.047 -8.407 1.00 12.50 O ATOM 129 CB ARG A 32 0.465 9.146 -9.963 1.00 12.50 C ATOM 130 CG ARG A 32 1.723 8.337 -10.318 1.00 12.50 C ATOM 131 CD ARG A 32 2.337 8.871 -11.620 1.00 50.00 C ATOM 132 NE ARG A 32 2.896 10.206 -11.418 1.00 50.00 N ATOM 133 CZ ARG A 32 3.453 10.883 -12.422 1.00 50.00 C ATOM 134 NH1 ARG A 32 3.531 10.350 -13.614 1.00 50.00 N ATOM 135 NH2 ARG A 32 3.925 12.082 -12.217 1.00 50.00 N ATOM 0 H ARG A 32 0.247 7.036 -7.563 1.00 12.50 H new ATOM 0 HA ARG A 32 0.926 9.105 -7.849 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.357 8.860 -10.619 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.649 10.208 -10.126 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.450 8.404 -9.508 1.00 12.50 H new ATOM 0 HG3 ARG A 32 1.468 7.283 -10.431 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.118 8.193 -11.965 1.00 50.00 H new ATOM 0 HD3 ARG A 32 1.576 8.904 -12.400 1.00 50.00 H new ATOM 0 HE ARG A 32 2.859 10.628 -10.490 1.00 50.00 H new ATOM 0 HH11 ARG A 32 3.165 9.412 -13.778 1.00 50.00 H new ATOM 0 HH12 ARG A 32 3.958 10.872 -14.379 1.00 50.00 H new ATOM 0 HH21 ARG A 32 3.868 12.501 -11.289 1.00 50.00 H new ATOM 0 HH22 ARG A 32 4.351 12.600 -12.985 1.00 50.00 H new ATOM 149 N ASN A 33 -2.079 9.360 -7.409 1.00 12.50 N ATOM 150 CA ASN A 33 -3.179 10.233 -6.985 1.00 12.50 C ATOM 151 C ASN A 33 -3.224 10.363 -5.464 1.00 12.50 C ATOM 152 O ASN A 33 -2.461 9.715 -4.751 1.00 12.50 O ATOM 153 CB ASN A 33 -4.538 9.743 -7.505 1.00 12.50 C ATOM 154 CG ASN A 33 -4.665 8.230 -7.410 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.687 7.552 -8.435 1.00 50.00 O ATOM 156 ND2 ASN A 33 -4.772 7.654 -6.244 1.00 50.00 N ATOM 0 H ASN A 33 -2.174 8.382 -7.137 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.984 11.213 -7.420 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.338 10.212 -6.931 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.665 10.054 -8.542 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.874 6.641 -6.183 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.754 8.217 -5.394 1.00 50.00 H new ATOM 163 N VAL A 34 -4.116 11.235 -4.994 1.00 12.50 N ATOM 164 CA VAL A 34 -4.266 11.508 -3.567 1.00 12.50 C ATOM 165 C VAL A 34 -5.024 10.393 -2.833 1.00 12.50 C ATOM 166 O VAL A 34 -5.729 9.582 -3.441 1.00 12.50 O ATOM 167 CB VAL A 34 -4.986 12.852 -3.402 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.413 13.051 -1.946 1.00 12.50 C ATOM 169 CG2 VAL A 34 -4.029 13.977 -3.821 1.00 12.50 C ATOM 0 H VAL A 34 -4.751 11.768 -5.588 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.274 11.550 -3.116 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.878 12.867 -4.028 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.923 14.009 -1.844 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -6.088 12.248 -1.652 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.532 13.038 -1.304 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.528 14.940 -3.709 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.141 13.953 -3.190 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.738 13.838 -4.862 1.00 12.50 H new ATOM 179 N SER A 35 -4.857 10.377 -1.513 1.00 12.50 N ATOM 180 CA SER A 35 -5.495 9.383 -0.657 1.00 12.50 C ATOM 181 C SER A 35 -7.008 9.598 -0.568 1.00 12.50 C ATOM 182 O SER A 35 -7.465 10.512 0.118 1.00 12.50 O ATOM 183 CB SER A 35 -4.886 9.475 0.748 1.00 12.50 C ATOM 184 OG SER A 35 -5.880 9.180 1.725 1.00 12.50 O ATOM 0 H SER A 35 -4.278 11.049 -1.010 1.00 12.50 H new ATOM 0 HA SER A 35 -5.323 8.397 -1.090 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.054 8.777 0.840 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.484 10.474 0.915 1.00 12.50 H new ATOM 0 HG SER A 35 -5.992 8.209 1.795 1.00 12.50 H new ATOM 190 N TYR A 36 -7.785 8.738 -1.237 1.00 12.50 N ATOM 191 CA TYR A 36 -9.240 8.865 -1.179 1.00 12.50 C ATOM 192 C TYR A 36 -9.744 8.586 0.237 1.00 12.50 C ATOM 193 O TYR A 36 -10.033 9.511 0.999 1.00 12.50 O ATOM 194 CB TYR A 36 -9.948 7.900 -2.146 1.00 12.50 C ATOM 195 CG TYR A 36 -9.019 7.389 -3.223 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.603 8.230 -4.267 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.610 6.051 -3.198 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.780 7.724 -5.283 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.780 5.552 -4.208 1.00 12.50 C ATOM 200 CZ TYR A 36 -7.371 6.386 -5.250 1.00 12.50 C ATOM 201 OH TYR A 36 -6.570 5.880 -6.252 1.00 12.50 O ATOM 0 H TYR A 36 -7.440 7.967 -1.809 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.475 9.888 -1.474 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.350 7.056 -1.585 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.794 8.408 -2.609 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -8.916 9.263 -4.288 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -8.935 5.403 -2.398 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -7.462 8.366 -6.091 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.456 4.522 -4.181 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.379 4.936 -6.073 1.00 12.50 H new ATOM 211 N GLY A 37 -9.859 7.302 0.577 1.00 16.66 N ATOM 212 CA GLY A 37 -10.346 6.909 1.894 1.00 16.66 C ATOM 213 C GLY A 37 -9.623 5.664 2.416 1.00 16.66 C ATOM 214 O GLY A 37 -8.701 5.773 3.226 1.00 16.66 O ATOM 0 H GLY A 37 -9.623 6.523 -0.038 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -10.206 7.732 2.595 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.417 6.713 1.843 1.00 16.66 H new ATOM 218 N PRO A 38 -10.033 4.493 1.973 1.00 12.50 N ATOM 219 CA PRO A 38 -9.421 3.193 2.403 1.00 12.50 C ATOM 220 C PRO A 38 -7.974 3.062 1.927 1.00 12.50 C ATOM 221 O PRO A 38 -7.709 3.073 0.724 1.00 12.50 O ATOM 222 CB PRO A 38 -10.314 2.122 1.753 1.00 50.00 C ATOM 223 CG PRO A 38 -11.530 2.831 1.254 1.00 50.00 C ATOM 224 CD PRO A 38 -11.119 4.278 1.010 1.00 50.00 C ATOM 0 HA PRO A 38 -9.376 3.103 3.488 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.792 1.625 0.936 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.583 1.351 2.475 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -11.897 2.372 0.336 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -12.338 2.775 1.983 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.783 4.432 -0.015 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.948 4.965 1.180 1.00 50.00 H new ATOM 232 N MET A 39 -7.039 2.963 2.878 1.00 12.50 N ATOM 233 CA MET A 39 -5.618 2.860 2.535 1.00 12.50 C ATOM 234 C MET A 39 -4.837 2.017 3.545 1.00 12.50 C ATOM 235 O MET A 39 -5.407 1.450 4.477 1.00 12.50 O ATOM 236 CB MET A 39 -5.002 4.255 2.484 1.00 12.50 C ATOM 237 CG MET A 39 -5.898 5.187 1.665 1.00 12.50 C ATOM 238 SD MET A 39 -5.069 6.772 1.382 1.00 12.50 S ATOM 239 CE MET A 39 -3.391 6.156 1.101 1.00 12.50 C ATOM 0 H MET A 39 -7.237 2.952 3.878 1.00 12.50 H new ATOM 0 HA MET A 39 -5.555 2.370 1.563 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.881 4.646 3.494 1.00 12.50 H new ATOM 0 HB3 MET A 39 -4.008 4.208 2.039 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.142 4.721 0.710 1.00 12.50 H new ATOM 0 HG3 MET A 39 -6.839 5.350 2.189 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.805 6.918 0.587 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.924 5.924 2.058 1.00 12.50 H new ATOM 0 HE3 MET A 39 -3.432 5.255 0.489 1.00 12.50 H new ATOM 249 N VAL A 40 -3.518 1.946 3.333 1.00 12.50 N ATOM 250 CA VAL A 40 -2.628 1.174 4.204 1.00 12.50 C ATOM 251 C VAL A 40 -1.166 1.583 3.972 1.00 12.50 C ATOM 252 O VAL A 40 -0.855 2.252 2.989 1.00 12.50 O ATOM 253 CB VAL A 40 -2.799 -0.317 3.902 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.498 -0.567 2.421 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.840 -1.146 4.768 1.00 12.50 C ATOM 0 H VAL A 40 -3.043 2.416 2.562 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.885 1.373 5.244 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.823 -0.614 4.128 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.618 -1.627 2.199 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.187 0.012 1.807 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.474 -0.264 2.202 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -1.971 -2.205 4.544 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.812 -0.854 4.554 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.055 -0.968 5.822 1.00 12.50 H new ATOM 265 N ALA A 41 -0.276 1.173 4.882 1.00 12.50 N ATOM 266 CA ALA A 41 1.148 1.502 4.768 1.00 12.50 C ATOM 267 C ALA A 41 1.985 0.248 4.507 1.00 12.50 C ATOM 268 O ALA A 41 1.810 -0.771 5.175 1.00 12.50 O ATOM 269 CB ALA A 41 1.625 2.168 6.061 1.00 50.00 C ATOM 0 H ALA A 41 -0.515 0.615 5.702 1.00 12.50 H new ATOM 0 HA ALA A 41 1.274 2.183 3.927 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.684 2.412 5.975 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.055 3.081 6.232 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.477 1.486 6.898 1.00 50.00 H new ATOM 275 N CYS A 42 2.896 0.336 3.532 1.00 12.50 N ATOM 276 CA CYS A 42 3.763 -0.795 3.183 1.00 12.50 C ATOM 277 C CYS A 42 4.447 -1.371 4.428 1.00 12.50 C ATOM 278 O CYS A 42 5.459 -0.845 4.896 1.00 12.50 O ATOM 279 CB CYS A 42 4.833 -0.350 2.168 1.00 12.50 C ATOM 280 SG CYS A 42 5.094 -1.694 0.889 1.00 12.50 S ATOM 0 H CYS A 42 3.052 1.175 2.973 1.00 12.50 H new ATOM 0 HA CYS A 42 3.139 -1.571 2.739 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.522 0.574 1.680 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.770 -0.139 2.683 1.00 12.50 H new ATOM 0 HG CYS A 42 5.619 -1.178 -0.182 1.00 12.50 H new ATOM 285 N ASP A 43 3.890 -2.467 4.946 1.00 12.50 N ATOM 286 CA ASP A 43 4.447 -3.129 6.123 1.00 12.50 C ATOM 287 C ASP A 43 5.655 -3.974 5.725 1.00 12.50 C ATOM 288 O ASP A 43 5.898 -5.040 6.291 1.00 12.50 O ATOM 289 CB ASP A 43 3.376 -4.024 6.755 1.00 12.50 C ATOM 290 CG ASP A 43 3.773 -4.396 8.180 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.534 -3.596 9.069 1.00 12.50 O ATOM 292 OD2 ASP A 43 4.310 -5.476 8.363 1.00 12.50 O ATOM 0 H ASP A 43 3.054 -2.913 4.568 1.00 12.50 H new ATOM 0 HA ASP A 43 4.766 -2.375 6.843 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.417 -3.507 6.760 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.248 -4.927 6.158 1.00 12.50 H new ATOM 297 N ASN A 44 6.397 -3.497 4.728 1.00 12.50 N ATOM 298 CA ASN A 44 7.565 -4.223 4.235 1.00 12.50 C ATOM 299 C ASN A 44 8.846 -3.394 4.399 1.00 12.50 C ATOM 300 O ASN A 44 8.943 -2.277 3.888 1.00 12.50 O ATOM 301 CB ASN A 44 7.328 -4.586 2.763 1.00 12.50 C ATOM 302 CG ASN A 44 8.637 -4.685 1.983 1.00 12.50 C ATOM 303 OD1 ASN A 44 8.703 -4.248 0.838 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.680 -5.246 2.525 1.00 12.50 N ATOM 0 H ASN A 44 6.212 -2.616 4.248 1.00 12.50 H new ATOM 0 HA ASN A 44 7.700 -5.133 4.820 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.798 -5.537 2.704 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.687 -3.834 2.302 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.550 -5.322 1.998 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.627 -5.610 3.476 1.00 12.50 H new ATOM 311 N PRO A 45 9.820 -3.931 5.103 1.00 12.50 N ATOM 312 CA PRO A 45 11.133 -3.253 5.355 1.00 12.50 C ATOM 313 C PRO A 45 11.710 -2.557 4.117 1.00 12.50 C ATOM 314 O PRO A 45 12.489 -1.610 4.237 1.00 12.50 O ATOM 315 CB PRO A 45 12.035 -4.403 5.799 1.00 25.00 C ATOM 316 CG PRO A 45 11.121 -5.388 6.448 1.00 25.00 C ATOM 317 CD PRO A 45 9.768 -5.256 5.751 1.00 25.00 C ATOM 0 HA PRO A 45 11.036 -2.451 6.087 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.554 -4.847 4.950 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.800 -4.058 6.495 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.510 -6.401 6.349 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.028 -5.185 7.515 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.618 -6.051 5.020 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.946 -5.318 6.464 1.00 25.00 H new ATOM 325 N ALA A 46 11.322 -3.030 2.936 1.00 12.50 N ATOM 326 CA ALA A 46 11.797 -2.448 1.682 1.00 12.50 C ATOM 327 C ALA A 46 10.788 -1.419 1.173 1.00 12.50 C ATOM 328 O ALA A 46 11.076 -0.224 1.160 1.00 12.50 O ATOM 329 CB ALA A 46 11.995 -3.550 0.639 1.00 50.00 C ATOM 0 H ALA A 46 10.680 -3.814 2.820 1.00 12.50 H new ATOM 0 HA ALA A 46 12.751 -1.952 1.857 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.349 -3.109 -0.293 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.730 -4.268 1.003 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.047 -4.059 0.463 1.00 50.00 H new ATOM 335 N CYS A 47 9.603 -1.911 0.778 1.00 12.50 N ATOM 336 CA CYS A 47 8.499 -1.068 0.282 1.00 12.50 C ATOM 337 C CYS A 47 8.945 0.386 0.035 1.00 12.50 C ATOM 338 O CYS A 47 9.049 1.173 0.979 1.00 12.50 O ATOM 339 CB CYS A 47 7.375 -1.069 1.327 1.00 12.50 C ATOM 340 SG CYS A 47 5.924 -2.080 0.793 1.00 12.50 S ATOM 0 H CYS A 47 9.381 -2.906 0.793 1.00 12.50 H new ATOM 0 HA CYS A 47 8.160 -1.480 -0.668 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.759 -1.458 2.270 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.053 -0.044 1.512 1.00 12.50 H new ATOM 0 HG CYS A 47 4.878 -1.315 0.686 1.00 12.50 H new ATOM 345 N PRO A 48 9.204 0.750 -1.199 1.00 12.50 N ATOM 346 CA PRO A 48 9.647 2.132 -1.570 1.00 12.50 C ATOM 347 C PRO A 48 8.913 3.241 -0.801 1.00 12.50 C ATOM 348 O PRO A 48 9.506 4.274 -0.486 1.00 12.50 O ATOM 349 CB PRO A 48 9.342 2.201 -3.067 1.00 25.00 C ATOM 350 CG PRO A 48 9.496 0.798 -3.553 1.00 25.00 C ATOM 351 CD PRO A 48 9.106 -0.117 -2.386 1.00 25.00 C ATOM 0 HA PRO A 48 10.695 2.300 -1.322 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.334 2.574 -3.248 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.028 2.875 -3.580 1.00 25.00 H new ATOM 0 HG2 PRO A 48 8.858 0.616 -4.418 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.522 0.608 -3.868 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.097 -0.511 -2.509 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.776 -0.973 -2.310 1.00 25.00 H new ATOM 359 N PHE A 49 7.634 3.020 -0.500 1.00 12.50 N ATOM 360 CA PHE A 49 6.841 4.007 0.239 1.00 12.50 C ATOM 361 C PHE A 49 6.184 3.344 1.450 1.00 12.50 C ATOM 362 O PHE A 49 6.361 2.149 1.675 1.00 12.50 O ATOM 363 CB PHE A 49 5.767 4.614 -0.671 1.00 50.00 C ATOM 364 CG PHE A 49 6.366 5.717 -1.511 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.930 5.416 -2.758 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.350 7.039 -1.051 1.00 50.00 C ATOM 367 CE1 PHE A 49 7.477 6.438 -3.543 1.00 50.00 C ATOM 368 CE2 PHE A 49 6.896 8.061 -1.838 1.00 50.00 C ATOM 369 CZ PHE A 49 7.460 7.760 -3.084 1.00 50.00 C ATOM 0 H PHE A 49 7.126 2.173 -0.754 1.00 12.50 H new ATOM 0 HA PHE A 49 7.501 4.804 0.582 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.346 3.842 -1.316 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.948 5.008 -0.069 1.00 50.00 H new ATOM 0 HD1 PHE A 49 6.943 4.396 -3.113 1.00 50.00 H new ATOM 0 HD2 PHE A 49 5.917 7.271 -0.089 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.913 6.206 -4.504 1.00 50.00 H new ATOM 0 HE2 PHE A 49 6.882 9.081 -1.484 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.882 8.548 -3.691 1.00 50.00 H new ATOM 379 N GLU A 50 5.427 4.120 2.229 1.00 12.50 N ATOM 380 CA GLU A 50 4.760 3.572 3.413 1.00 12.50 C ATOM 381 C GLU A 50 3.317 4.072 3.523 1.00 12.50 C ATOM 382 O GLU A 50 2.806 4.290 4.620 1.00 12.50 O ATOM 383 CB GLU A 50 5.550 3.933 4.682 1.00 12.50 C ATOM 384 CG GLU A 50 6.338 2.704 5.154 1.00 12.50 C ATOM 385 CD GLU A 50 7.039 2.982 6.487 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.940 4.097 6.978 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.666 2.070 7.000 1.00 12.50 O ATOM 0 H GLU A 50 5.262 5.113 2.066 1.00 12.50 H new ATOM 0 HA GLU A 50 4.729 2.487 3.310 1.00 12.50 H new ATOM 0 HB2 GLU A 50 6.231 4.760 4.478 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.870 4.266 5.466 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.663 1.855 5.264 1.00 12.50 H new ATOM 0 HG3 GLU A 50 7.076 2.429 4.401 1.00 12.50 H new ATOM 394 N TRP A 51 2.665 4.226 2.372 1.00 12.50 N ATOM 395 CA TRP A 51 1.270 4.671 2.320 1.00 12.50 C ATOM 396 C TRP A 51 0.707 4.417 0.921 1.00 12.50 C ATOM 397 O TRP A 51 1.240 4.912 -0.071 1.00 12.50 O ATOM 398 CB TRP A 51 1.151 6.161 2.668 1.00 12.50 C ATOM 399 CG TRP A 51 1.161 6.343 4.157 1.00 12.50 C ATOM 400 CD1 TRP A 51 2.000 7.166 4.825 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.315 5.714 5.171 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.732 7.080 6.177 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.706 6.198 6.443 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.736 4.777 5.114 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.077 5.771 7.615 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.371 4.347 6.293 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.965 4.842 7.539 1.00 12.50 C ATOM 0 H TRP A 51 3.081 4.049 1.458 1.00 12.50 H new ATOM 0 HA TRP A 51 0.699 4.106 3.056 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.976 6.714 2.220 1.00 12.50 H new ATOM 0 HB3 TRP A 51 0.230 6.568 2.250 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.758 7.790 4.374 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.233 7.606 6.893 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.056 4.387 4.159 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.393 6.156 8.573 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.177 3.630 6.237 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.457 4.506 8.440 1.00 12.50 H new ATOM 418 N PHE A 52 -0.350 3.608 0.850 1.00 12.50 N ATOM 419 CA PHE A 52 -0.969 3.258 -0.429 1.00 12.50 C ATOM 420 C PHE A 52 -2.482 3.148 -0.264 1.00 12.50 C ATOM 421 O PHE A 52 -2.967 2.752 0.794 1.00 12.50 O ATOM 422 CB PHE A 52 -0.408 1.922 -0.944 1.00 12.50 C ATOM 423 CG PHE A 52 1.106 1.960 -0.951 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.809 2.069 0.254 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.808 1.893 -2.162 1.00 12.50 C ATOM 426 CE1 PHE A 52 3.205 2.113 0.252 1.00 12.50 C ATOM 427 CE2 PHE A 52 3.208 1.933 -2.160 1.00 12.50 C ATOM 428 CZ PHE A 52 3.905 2.042 -0.953 1.00 12.50 C ATOM 0 H PHE A 52 -0.796 3.183 1.663 1.00 12.50 H new ATOM 0 HA PHE A 52 -0.742 4.042 -1.152 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.756 1.105 -0.312 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -0.779 1.727 -1.950 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.270 2.119 1.189 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.270 1.811 -3.095 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.743 2.202 1.184 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.750 1.880 -3.093 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.985 2.071 -0.953 1.00 12.50 H new ATOM 438 N HIS A 53 -3.223 3.516 -1.310 1.00 12.50 N ATOM 439 CA HIS A 53 -4.687 3.478 -1.261 1.00 12.50 C ATOM 440 C HIS A 53 -5.229 2.147 -1.768 1.00 12.50 C ATOM 441 O HIS A 53 -4.567 1.447 -2.533 1.00 12.50 O ATOM 442 CB HIS A 53 -5.298 4.618 -2.100 1.00 12.50 C ATOM 443 CG HIS A 53 -4.223 5.533 -2.637 1.00 12.50 C ATOM 444 ND1 HIS A 53 -4.306 6.111 -3.895 1.00 12.50 N ATOM 445 CD2 HIS A 53 -3.043 5.986 -2.101 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.208 6.870 -4.067 1.00 12.50 C ATOM 447 NE2 HIS A 53 -2.408 6.829 -3.005 1.00 12.50 N ATOM 0 H HIS A 53 -2.838 3.842 -2.196 1.00 12.50 H new ATOM 0 HA HIS A 53 -4.971 3.602 -0.216 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.870 4.199 -2.928 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -5.995 5.191 -1.488 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -5.062 5.984 -4.568 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -2.665 5.726 -1.123 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -3.001 7.443 -4.959 1.00 12.50 H new ATOM 456 N TYR A 54 -6.445 1.812 -1.335 1.00 12.50 N ATOM 457 CA TYR A 54 -7.091 0.565 -1.743 1.00 12.50 C ATOM 458 C TYR A 54 -7.546 0.665 -3.189 1.00 12.50 C ATOM 459 O TYR A 54 -7.393 -0.283 -3.961 1.00 12.50 O ATOM 460 CB TYR A 54 -8.279 0.258 -0.827 1.00 12.50 C ATOM 461 CG TYR A 54 -7.774 -0.074 0.569 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.400 -0.051 0.854 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.683 -0.407 1.576 1.00 12.50 C ATOM 464 CE1 TYR A 54 -5.944 -0.362 2.135 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.222 -0.715 2.860 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.854 -0.693 3.140 1.00 50.00 C ATOM 467 OH TYR A 54 -6.402 -1.001 4.406 1.00 50.00 O ATOM 0 H TYR A 54 -7.002 2.387 -0.702 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.372 -0.250 -1.658 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -8.952 1.115 -0.787 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.852 -0.579 -1.226 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.694 0.208 0.079 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.742 -0.427 1.363 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -4.886 -0.347 2.349 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.926 -0.971 3.638 1.00 12.50 H new ATOM 0 HH TYR A 54 -6.013 -0.201 4.818 1.00 50.00 H new ATOM 477 N GLY A 55 -8.064 1.833 -3.568 1.00 12.50 N ATOM 478 CA GLY A 55 -8.483 2.047 -4.946 1.00 12.50 C ATOM 479 C GLY A 55 -7.240 2.065 -5.826 1.00 12.50 C ATOM 480 O GLY A 55 -7.311 1.922 -7.048 1.00 12.50 O ATOM 0 H GLY A 55 -8.201 2.632 -2.949 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.162 1.256 -5.264 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -9.026 2.988 -5.036 1.00 12.50 H new ATOM 484 N CYS A 56 -6.101 2.223 -5.156 1.00 12.50 N ATOM 485 CA CYS A 56 -4.797 2.247 -5.802 1.00 12.50 C ATOM 486 C CYS A 56 -4.302 0.819 -6.004 1.00 12.50 C ATOM 487 O CYS A 56 -3.932 0.420 -7.109 1.00 12.50 O ATOM 488 CB CYS A 56 -3.810 2.982 -4.878 1.00 12.50 C ATOM 489 SG CYS A 56 -2.681 4.063 -5.822 1.00 12.50 S ATOM 0 H CYS A 56 -6.060 2.338 -4.143 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.871 2.750 -6.766 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.365 3.579 -4.154 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.229 2.253 -4.313 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.724 3.348 -6.336 1.00 12.50 H new ATOM 494 N VAL A 57 -4.279 0.074 -4.905 1.00 12.50 N ATOM 495 CA VAL A 57 -3.805 -1.305 -4.908 1.00 12.50 C ATOM 496 C VAL A 57 -4.943 -2.293 -5.177 1.00 12.50 C ATOM 497 O VAL A 57 -5.733 -2.107 -6.109 1.00 12.50 O ATOM 498 CB VAL A 57 -3.168 -1.605 -3.555 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.933 -0.721 -3.361 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.193 -1.328 -2.457 1.00 12.50 C ATOM 0 H VAL A 57 -4.587 0.406 -3.991 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.075 -1.421 -5.709 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.860 -2.649 -3.510 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.479 -0.937 -2.394 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.212 -0.924 -4.153 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.227 0.328 -3.398 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.750 -1.539 -1.484 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.497 -0.282 -2.498 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -5.065 -1.965 -2.604 1.00 12.50 H new ATOM 510 N GLY A 58 -5.010 -3.362 -4.367 1.00 12.50 N ATOM 511 CA GLY A 58 -6.046 -4.377 -4.544 1.00 12.50 C ATOM 512 C GLY A 58 -6.427 -5.047 -3.226 1.00 12.50 C ATOM 513 O GLY A 58 -5.744 -5.962 -2.770 1.00 12.50 O ATOM 0 H GLY A 58 -4.367 -3.539 -3.596 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -6.931 -3.918 -4.985 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -5.695 -5.133 -5.246 1.00 12.50 H new ATOM 517 N LEU A 59 -7.539 -4.602 -2.641 1.00 12.50 N ATOM 518 CA LEU A 59 -8.040 -5.179 -1.390 1.00 12.50 C ATOM 519 C LEU A 59 -9.239 -4.398 -0.845 1.00 12.50 C ATOM 520 O LEU A 59 -9.608 -3.343 -1.370 1.00 12.50 O ATOM 521 CB LEU A 59 -6.948 -5.269 -0.297 1.00 12.50 C ATOM 522 CG LEU A 59 -5.955 -4.090 -0.341 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.629 -2.804 -0.817 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.401 -3.860 1.070 1.00 12.50 C ATOM 0 H LEU A 59 -8.111 -3.844 -3.012 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.357 -6.192 -1.640 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.424 -5.300 0.683 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.400 -6.204 -0.415 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.159 -4.340 -1.042 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.898 -1.995 -0.835 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -7.030 -2.953 -1.819 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.440 -2.545 -0.136 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.697 -3.028 1.053 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.221 -3.628 1.749 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.891 -4.761 1.412 1.00 12.50 H new ATOM 536 N LYS A 60 -9.844 -4.946 0.213 1.00 12.50 N ATOM 537 CA LYS A 60 -11.013 -4.334 0.851 1.00 12.50 C ATOM 538 C LYS A 60 -10.813 -4.253 2.365 1.00 12.50 C ATOM 539 O LYS A 60 -10.877 -5.266 3.061 1.00 12.50 O ATOM 540 CB LYS A 60 -12.265 -5.170 0.552 1.00 50.00 C ATOM 541 CG LYS A 60 -12.048 -6.614 1.026 1.00 50.00 C ATOM 542 CD LYS A 60 -13.031 -7.558 0.326 1.00 50.00 C ATOM 543 CE LYS A 60 -13.116 -8.868 1.117 1.00 50.00 C ATOM 544 NZ LYS A 60 -14.279 -9.673 0.646 1.00 50.00 N ATOM 0 H LYS A 60 -9.541 -5.818 0.648 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.138 -3.327 0.452 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -13.131 -4.738 1.054 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -12.477 -5.156 -0.517 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -11.024 -6.923 0.815 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -12.183 -6.673 2.106 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.015 -7.094 0.259 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -12.702 -7.755 -0.694 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -12.195 -9.438 0.993 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -13.218 -8.654 2.181 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -14.330 -10.560 1.187 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -15.156 -9.131 0.786 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -14.164 -9.890 -0.365 1.00 50.00 H new ATOM 558 N GLN A 61 -10.574 -3.042 2.869 1.00 12.50 N ATOM 559 CA GLN A 61 -10.369 -2.840 4.307 1.00 12.50 C ATOM 560 C GLN A 61 -9.133 -3.598 4.794 1.00 12.50 C ATOM 561 O GLN A 61 -8.942 -4.773 4.479 1.00 12.50 O ATOM 562 CB GLN A 61 -11.607 -3.297 5.087 1.00 25.00 C ATOM 563 CG GLN A 61 -12.836 -2.525 4.591 1.00 25.00 C ATOM 564 CD GLN A 61 -14.032 -2.777 5.507 1.00 50.00 C ATOM 565 OE1 GLN A 61 -15.102 -2.203 5.302 1.00 50.00 O ATOM 566 NE2 GLN A 61 -13.918 -3.603 6.514 1.00 50.00 N ATOM 0 H GLN A 61 -10.517 -2.191 2.310 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.210 -1.776 4.482 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.759 -4.368 4.954 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.462 -3.125 6.154 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.614 -1.458 4.558 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.079 -2.831 3.574 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -13.032 -4.079 6.685 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -14.715 -3.771 7.128 1.00 50.00 H new ATOM 575 N ALA A 62 -8.287 -2.915 5.566 1.00 12.50 N ATOM 576 CA ALA A 62 -7.073 -3.539 6.087 1.00 12.50 C ATOM 577 C ALA A 62 -7.413 -4.835 6.821 1.00 12.50 C ATOM 578 O ALA A 62 -8.241 -4.834 7.734 1.00 12.50 O ATOM 579 CB ALA A 62 -6.350 -2.587 7.047 1.00 50.00 C ATOM 0 H ALA A 62 -8.418 -1.942 5.841 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.419 -3.763 5.244 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.448 -3.068 7.426 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.079 -1.673 6.518 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -7.008 -2.342 7.881 1.00 50.00 H new ATOM 585 N PRO A 63 -6.800 -5.933 6.444 1.00 16.66 N ATOM 586 CA PRO A 63 -7.055 -7.253 7.090 1.00 16.66 C ATOM 587 C PRO A 63 -6.578 -7.273 8.541 1.00 16.66 C ATOM 588 O PRO A 63 -5.688 -6.510 8.917 1.00 16.66 O ATOM 589 CB PRO A 63 -6.263 -8.252 6.238 1.00 16.66 C ATOM 590 CG PRO A 63 -5.229 -7.445 5.526 1.00 16.66 C ATOM 591 CD PRO A 63 -5.799 -6.034 5.368 1.00 16.66 C ATOM 0 HA PRO A 63 -8.119 -7.487 7.131 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.801 -9.018 6.861 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.914 -8.766 5.531 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.298 -7.424 6.092 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -5.001 -7.881 4.553 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -5.023 -5.276 5.472 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.252 -5.894 4.387 1.00 16.66 H new ATOM 599 N LYS A 64 -7.177 -8.147 9.348 1.00 25.00 N ATOM 600 CA LYS A 64 -6.805 -8.253 10.757 1.00 25.00 C ATOM 601 C LYS A 64 -5.294 -8.439 10.910 1.00 25.00 C ATOM 602 O LYS A 64 -4.707 -8.009 11.903 1.00 25.00 O ATOM 603 CB LYS A 64 -7.546 -9.427 11.411 1.00 25.00 C ATOM 604 CG LYS A 64 -7.101 -10.751 10.779 1.00 25.00 C ATOM 605 CD LYS A 64 -7.996 -11.893 11.279 1.00 25.00 C ATOM 606 CE LYS A 64 -7.734 -12.146 12.767 1.00 25.00 C ATOM 607 NZ LYS A 64 -8.602 -11.251 13.584 1.00 25.00 N ATOM 0 H LYS A 64 -7.915 -8.786 9.054 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.090 -7.327 11.256 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.346 -9.442 12.482 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -8.622 -9.301 11.289 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -7.156 -10.683 9.693 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -6.061 -10.954 11.033 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.045 -11.640 11.123 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -7.798 -12.799 10.707 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -7.937 -13.189 13.011 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -6.685 -11.963 12.999 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -8.018 -10.518 14.035 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -9.311 -10.800 12.971 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -9.084 -11.809 14.317 1.00 25.00 H new ATOM 621 N GLY A 65 -4.675 -9.073 9.916 1.00 25.00 N ATOM 622 CA GLY A 65 -3.231 -9.303 9.943 1.00 25.00 C ATOM 623 C GLY A 65 -2.482 -8.081 9.419 1.00 25.00 C ATOM 624 O GLY A 65 -2.457 -7.034 10.068 1.00 25.00 O ATOM 0 H GLY A 65 -5.146 -9.435 9.087 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.911 -9.523 10.962 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.985 -10.175 9.337 1.00 25.00 H new ATOM 628 N LYS A 66 -1.877 -8.220 8.240 1.00 12.50 N ATOM 629 CA LYS A 66 -1.137 -7.117 7.633 1.00 12.50 C ATOM 630 C LYS A 66 -1.231 -7.176 6.113 1.00 12.50 C ATOM 631 O LYS A 66 -1.159 -8.253 5.520 1.00 12.50 O ATOM 632 CB LYS A 66 0.348 -7.174 8.012 1.00 12.50 C ATOM 633 CG LYS A 66 0.524 -7.411 9.513 1.00 12.50 C ATOM 634 CD LYS A 66 2.020 -7.358 9.842 1.00 12.50 C ATOM 635 CE LYS A 66 2.263 -7.789 11.289 1.00 12.50 C ATOM 636 NZ LYS A 66 3.541 -8.553 11.361 1.00 12.50 N ATOM 0 H LYS A 66 -1.885 -9.079 7.690 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.581 -6.194 8.005 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.838 -7.972 7.455 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.835 -6.241 7.728 1.00 12.50 H new ATOM 0 HG2 LYS A 66 -0.016 -6.654 10.082 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.108 -8.378 9.795 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.571 -8.010 9.164 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.397 -6.347 9.689 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.310 -6.915 11.939 1.00 12.50 H new ATOM 0 HE3 LYS A 66 1.436 -8.405 11.642 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 3.713 -8.850 12.343 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 3.478 -9.393 10.751 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 4.325 -7.950 11.039 1.00 12.50 H new ATOM 650 N TRP A 67 -1.344 -6.006 5.493 1.00 99.99 N ATOM 651 CA TRP A 67 -1.389 -5.917 4.038 1.00 99.99 C ATOM 652 C TRP A 67 -0.063 -5.340 3.561 1.00 99.99 C ATOM 653 O TRP A 67 0.675 -4.744 4.349 1.00 99.99 O ATOM 654 CB TRP A 67 -2.552 -5.023 3.586 1.00 99.99 C ATOM 655 CG TRP A 67 -2.360 -4.606 2.157 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.772 -3.456 1.761 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.734 -5.312 0.936 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.777 -3.400 0.381 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.350 -4.524 -0.175 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.363 -6.544 0.686 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.583 -4.940 -1.486 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.597 -6.967 -0.633 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.206 -6.167 -1.716 1.00 99.99 C ATOM 0 H TRP A 67 -1.406 -5.109 5.974 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.547 -6.907 3.609 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.495 -5.559 3.692 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.612 -4.142 4.225 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.364 -2.702 2.418 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.402 -2.621 -0.161 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.668 -7.169 1.512 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.284 -4.317 -2.316 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -4.081 -7.915 -0.814 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.387 -6.500 -2.727 1.00 99.99 H new ATOM 674 N TYR A 68 0.246 -5.521 2.284 1.00 99.99 N ATOM 675 CA TYR A 68 1.496 -5.012 1.746 1.00 99.99 C ATOM 676 C TYR A 68 1.232 -3.958 0.682 1.00 99.99 C ATOM 677 O TYR A 68 0.468 -4.178 -0.255 1.00 99.99 O ATOM 678 CB TYR A 68 2.326 -6.163 1.190 1.00 99.99 C ATOM 679 CG TYR A 68 2.976 -6.875 2.355 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.194 -6.414 2.873 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.348 -7.987 2.930 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.783 -7.068 3.964 1.00 99.99 C ATOM 683 CE2 TYR A 68 2.936 -8.638 4.021 1.00 99.99 C ATOM 684 CZ TYR A 68 4.153 -8.180 4.536 1.00 99.99 C ATOM 685 OH TYR A 68 4.734 -8.822 5.610 1.00 99.99 O ATOM 0 H TYR A 68 -0.344 -6.010 1.611 1.00 99.99 H new ATOM 0 HA TYR A 68 2.061 -4.536 2.547 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.695 -6.851 0.627 1.00 99.99 H new ATOM 0 HB3 TYR A 68 3.083 -5.789 0.501 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.678 -5.555 2.432 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.409 -8.343 2.531 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.722 -6.714 4.363 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.450 -9.494 4.465 1.00 99.99 H new ATOM 0 HH TYR A 68 4.168 -9.573 5.887 1.00 99.99 H new ATOM 695 N CYS A 69 1.863 -2.806 0.873 1.00 99.99 N ATOM 696 CA CYS A 69 1.722 -1.655 -0.019 1.00 99.99 C ATOM 697 C CYS A 69 1.332 -2.025 -1.453 1.00 99.99 C ATOM 698 O CYS A 69 0.530 -1.335 -2.077 1.00 99.99 O ATOM 699 CB CYS A 69 3.028 -0.863 -0.028 1.00 99.99 C ATOM 700 SG CYS A 69 4.447 -1.899 0.531 1.00 99.99 S ATOM 0 H CYS A 69 2.493 -2.640 1.658 1.00 99.99 H new ATOM 0 HA CYS A 69 0.901 -1.054 0.373 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.222 -0.490 -1.034 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.932 0.007 0.622 1.00 99.99 H new ATOM 0 HG CYS A 69 5.548 -1.215 0.435 1.00 99.99 H new ATOM 705 N SER A 70 1.897 -3.103 -1.966 1.00 99.99 N ATOM 706 CA SER A 70 1.602 -3.551 -3.321 1.00 99.99 C ATOM 707 C SER A 70 1.938 -5.028 -3.445 1.00 99.99 C ATOM 708 O SER A 70 2.705 -5.557 -2.637 1.00 99.99 O ATOM 709 CB SER A 70 2.423 -2.740 -4.331 1.00 99.99 C ATOM 710 OG SER A 70 2.061 -1.366 -4.239 1.00 99.99 O ATOM 0 H SER A 70 2.565 -3.688 -1.465 1.00 99.99 H new ATOM 0 HA SER A 70 0.543 -3.401 -3.530 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.488 -2.861 -4.132 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.244 -3.108 -5.341 1.00 99.99 H new ATOM 0 HG SER A 70 2.706 -0.824 -4.739 1.00 99.99 H new ATOM 716 N LYS A 71 1.371 -5.705 -4.448 1.00 99.99 N ATOM 717 CA LYS A 71 1.653 -7.126 -4.624 1.00 99.99 C ATOM 718 C LYS A 71 3.159 -7.356 -4.534 1.00 99.99 C ATOM 719 O LYS A 71 3.614 -8.416 -4.102 1.00 99.99 O ATOM 720 CB LYS A 71 1.125 -7.632 -5.970 1.00 99.99 C ATOM 721 CG LYS A 71 1.179 -9.164 -5.988 1.00 99.99 C ATOM 722 CD LYS A 71 0.510 -9.695 -7.260 1.00 99.99 C ATOM 723 CE LYS A 71 -0.996 -9.858 -7.031 1.00 99.99 C ATOM 724 NZ LYS A 71 -1.236 -10.776 -5.879 1.00 99.99 N ATOM 0 H LYS A 71 0.731 -5.302 -5.132 1.00 99.99 H new ATOM 0 HA LYS A 71 1.146 -7.682 -3.835 1.00 99.99 H new ATOM 0 HB2 LYS A 71 0.102 -7.290 -6.125 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.723 -7.225 -6.785 1.00 99.99 H new ATOM 0 HG2 LYS A 71 2.215 -9.500 -5.944 1.00 99.99 H new ATOM 0 HG3 LYS A 71 0.676 -9.565 -5.108 1.00 99.99 H new ATOM 0 HD2 LYS A 71 0.688 -9.009 -8.088 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.949 -10.653 -7.539 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -1.450 -8.887 -6.835 1.00 99.99 H new ATOM 0 HE3 LYS A 71 -1.469 -10.255 -7.929 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -1.983 -11.456 -6.127 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -0.360 -11.290 -5.657 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -1.532 -10.222 -5.050 1.00 99.99 H new ATOM 738 N ASP A 72 3.920 -6.332 -4.917 1.00 99.99 N ATOM 739 CA ASP A 72 5.373 -6.395 -4.854 1.00 99.99 C ATOM 740 C ASP A 72 5.837 -6.058 -3.439 1.00 99.99 C ATOM 741 O ASP A 72 6.612 -6.799 -2.846 1.00 99.99 O ATOM 742 CB ASP A 72 5.990 -5.409 -5.851 1.00 99.99 C ATOM 743 CG ASP A 72 5.599 -5.780 -7.284 1.00 99.99 C ATOM 744 OD1 ASP A 72 5.232 -6.924 -7.507 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.674 -4.912 -8.138 1.00 99.99 O ATOM 0 H ASP A 72 3.551 -5.450 -5.274 1.00 99.99 H new ATOM 0 HA ASP A 72 5.697 -7.403 -5.112 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.653 -4.397 -5.626 1.00 99.99 H new ATOM 0 HB3 ASP A 72 7.075 -5.413 -5.751 1.00 99.99 H new ATOM 750 N CYS A 73 5.328 -4.946 -2.899 1.00 12.50 N ATOM 751 CA CYS A 73 5.664 -4.518 -1.534 1.00 12.50 C ATOM 752 C CYS A 73 5.745 -5.741 -0.612 1.00 12.50 C ATOM 753 O CYS A 73 6.515 -5.758 0.345 1.00 12.50 O ATOM 754 CB CYS A 73 4.579 -3.549 -1.045 1.00 12.50 C ATOM 755 SG CYS A 73 5.221 -2.308 0.187 1.00 12.50 S ATOM 0 H CYS A 73 4.681 -4.325 -3.385 1.00 12.50 H new ATOM 0 HA CYS A 73 6.632 -4.017 -1.524 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.158 -3.021 -1.900 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.768 -4.118 -0.591 1.00 12.50 H new ATOM 0 HG CYS A 73 4.255 -1.940 0.976 1.00 12.50 H new ATOM 760 N LYS A 74 4.962 -6.780 -0.934 1.00 12.50 N ATOM 761 CA LYS A 74 4.974 -8.017 -0.154 1.00 12.50 C ATOM 762 C LYS A 74 6.161 -8.875 -0.577 1.00 12.50 C ATOM 763 O LYS A 74 6.977 -9.282 0.251 1.00 12.50 O ATOM 764 CB LYS A 74 3.677 -8.810 -0.376 1.00 16.66 C ATOM 765 CG LYS A 74 3.673 -10.052 0.527 1.00 16.66 C ATOM 766 CD LYS A 74 2.468 -10.941 0.191 1.00 50.00 C ATOM 767 CE LYS A 74 1.241 -10.470 0.977 1.00 50.00 C ATOM 768 NZ LYS A 74 0.147 -11.472 0.837 1.00 50.00 N ATOM 0 H LYS A 74 4.318 -6.785 -1.725 1.00 12.50 H new ATOM 0 HA LYS A 74 5.056 -7.759 0.902 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.813 -8.184 -0.154 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.595 -9.107 -1.421 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.598 -10.613 0.392 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.633 -9.751 1.574 1.00 16.66 H new ATOM 0 HD2 LYS A 74 2.263 -10.902 -0.879 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.691 -11.980 0.435 1.00 50.00 H new ATOM 0 HE2 LYS A 74 1.497 -10.340 2.028 1.00 50.00 H new ATOM 0 HE3 LYS A 74 0.909 -9.500 0.607 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 -0.687 -11.153 1.371 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 -0.103 -11.575 -0.167 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 0.466 -12.389 1.210 1.00 50.00 H new ATOM 782 N GLU A 75 6.248 -9.137 -1.880 1.00 12.50 N ATOM 783 CA GLU A 75 7.335 -9.938 -2.429 1.00 12.50 C ATOM 784 C GLU A 75 8.683 -9.303 -2.105 1.00 12.50 C ATOM 785 O GLU A 75 9.640 -10.001 -1.768 1.00 12.50 O ATOM 786 CB GLU A 75 7.172 -10.057 -3.948 1.00 50.00 C ATOM 787 CG GLU A 75 8.039 -11.203 -4.481 1.00 50.00 C ATOM 788 CD GLU A 75 7.675 -12.512 -3.784 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.506 -12.863 -3.793 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.572 -13.143 -3.249 1.00 50.00 O ATOM 0 H GLU A 75 5.578 -8.805 -2.573 1.00 12.50 H new ATOM 0 HA GLU A 75 7.299 -10.930 -1.980 1.00 12.50 H new ATOM 0 HB2 GLU A 75 6.126 -10.236 -4.197 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.458 -9.121 -4.427 1.00 50.00 H new ATOM 0 HG2 GLU A 75 7.898 -11.305 -5.557 1.00 50.00 H new ATOM 0 HG3 GLU A 75 9.093 -10.977 -4.318 1.00 50.00 H new ATOM 797 N ILE A 76 8.747 -7.975 -2.199 1.00 16.66 N ATOM 798 CA ILE A 76 9.980 -7.253 -1.904 1.00 16.66 C ATOM 799 C ILE A 76 10.435 -7.570 -0.481 1.00 16.66 C ATOM 800 O ILE A 76 11.632 -7.673 -0.209 1.00 16.66 O ATOM 801 CB ILE A 76 9.762 -5.741 -2.063 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.205 -5.438 -3.460 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.097 -5.011 -1.895 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.551 -4.051 -3.468 1.00 50.00 C ATOM 0 H ILE A 76 7.964 -7.382 -2.475 1.00 16.66 H new ATOM 0 HA ILE A 76 10.752 -7.569 -2.605 1.00 16.66 H new ATOM 0 HB ILE A 76 9.055 -5.404 -1.305 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.007 -5.477 -4.198 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.475 -6.196 -3.743 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.942 -3.938 -2.008 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.502 -5.217 -0.904 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.799 -5.358 -2.653 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.157 -3.840 -4.462 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.738 -4.028 -2.743 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.293 -3.297 -3.205 1.00 50.00 H new ATOM 816 N ALA A 77 9.466 -7.745 0.417 1.00 50.00 N ATOM 817 CA ALA A 77 9.767 -8.074 1.808 1.00 50.00 C ATOM 818 C ALA A 77 10.294 -9.502 1.899 1.00 50.00 C ATOM 819 O ALA A 77 11.236 -9.784 2.642 1.00 50.00 O ATOM 820 CB ALA A 77 8.504 -7.941 2.667 1.00 50.00 C ATOM 0 H ALA A 77 8.471 -7.665 0.207 1.00 50.00 H new ATOM 0 HA ALA A 77 10.525 -7.382 2.176 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.740 -8.189 3.702 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.134 -6.917 2.614 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.738 -8.623 2.296 1.00 50.00 H new ATOM 826 N ASN A 78 9.676 -10.396 1.131 1.00 50.00 N ATOM 827 CA ASN A 78 10.077 -11.799 1.118 1.00 50.00 C ATOM 828 C ASN A 78 11.431 -11.966 0.431 1.00 50.00 C ATOM 829 O ASN A 78 12.144 -12.939 0.680 1.00 50.00 O ATOM 830 CB ASN A 78 9.023 -12.635 0.385 1.00 50.00 C ATOM 831 CG ASN A 78 7.665 -12.510 1.076 1.00 50.00 C ATOM 832 OD1 ASN A 78 6.672 -13.050 0.590 1.00 50.00 O ATOM 833 ND2 ASN A 78 7.560 -11.829 2.186 1.00 50.00 N ATOM 0 H ASN A 78 8.897 -10.174 0.511 1.00 50.00 H new ATOM 0 HA ASN A 78 10.163 -12.143 2.149 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.943 -12.303 -0.650 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.331 -13.680 0.362 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.655 -11.745 2.649 1.00 50.00 H new ATOM 0 HD22 ASN A 78 8.383 -11.381 2.589 1.00 50.00 H new ATOM 840 N GLN A 79 11.776 -11.012 -0.433 1.00 25.00 N ATOM 841 CA GLN A 79 13.047 -11.061 -1.152 1.00 25.00 C ATOM 842 C GLN A 79 14.212 -11.135 -0.168 1.00 25.00 C ATOM 843 O GLN A 79 14.269 -10.373 0.798 1.00 25.00 O ATOM 844 CB GLN A 79 13.199 -9.819 -2.037 1.00 25.00 C ATOM 845 CG GLN A 79 14.447 -9.960 -2.914 1.00 25.00 C ATOM 846 CD GLN A 79 14.691 -8.673 -3.699 1.00 50.00 C ATOM 847 OE1 GLN A 79 14.925 -7.619 -3.107 1.00 50.00 O ATOM 848 NE2 GLN A 79 14.652 -8.698 -5.003 1.00 50.00 N ATOM 0 H GLN A 79 11.197 -10.201 -0.651 1.00 25.00 H new ATOM 0 HA GLN A 79 13.056 -11.953 -1.779 1.00 25.00 H new ATOM 0 HB2 GLN A 79 12.315 -9.696 -2.663 1.00 25.00 H new ATOM 0 HB3 GLN A 79 13.277 -8.926 -1.417 1.00 25.00 H new ATOM 0 HG2 GLN A 79 15.313 -10.184 -2.292 1.00 25.00 H new ATOM 0 HG3 GLN A 79 14.324 -10.796 -3.602 1.00 25.00 H new ATOM 0 HE21 GLN A 79 14.458 -9.573 -5.491 1.00 50.00 H new ATOM 0 HE22 GLN A 79 14.816 -7.843 -5.535 1.00 50.00 H new ATOM 857 N ARG A 80 15.134 -12.061 -0.422 1.00 25.00 N ATOM 858 CA ARG A 80 16.297 -12.239 0.445 1.00 25.00 C ATOM 859 C ARG A 80 17.575 -11.807 -0.270 1.00 25.00 C ATOM 860 O ARG A 80 17.559 -11.520 -1.468 1.00 25.00 O ATOM 861 CB ARG A 80 16.415 -13.708 0.859 1.00 50.00 C ATOM 862 CG ARG A 80 15.167 -14.123 1.645 1.00 50.00 C ATOM 863 CD ARG A 80 15.350 -15.537 2.203 1.00 50.00 C ATOM 864 NE ARG A 80 15.489 -16.500 1.111 1.00 50.00 N ATOM 865 CZ ARG A 80 16.686 -16.892 0.674 1.00 50.00 C ATOM 866 NH1 ARG A 80 17.776 -16.418 1.215 1.00 50.00 N ATOM 867 NH2 ARG A 80 16.769 -17.752 -0.304 1.00 50.00 N ATOM 0 H ARG A 80 15.099 -12.698 -1.218 1.00 25.00 H new ATOM 0 HA ARG A 80 16.164 -11.618 1.331 1.00 25.00 H new ATOM 0 HB2 ARG A 80 16.527 -14.337 -0.024 1.00 50.00 H new ATOM 0 HB3 ARG A 80 17.306 -13.854 1.469 1.00 50.00 H new ATOM 0 HG2 ARG A 80 14.989 -13.421 2.460 1.00 50.00 H new ATOM 0 HG3 ARG A 80 14.291 -14.088 0.998 1.00 50.00 H new ATOM 0 HD2 ARG A 80 16.232 -15.572 2.842 1.00 50.00 H new ATOM 0 HD3 ARG A 80 14.495 -15.803 2.825 1.00 50.00 H new ATOM 0 HE ARG A 80 14.650 -16.881 0.673 1.00 50.00 H new ATOM 0 HH11 ARG A 80 17.715 -15.743 1.977 1.00 50.00 H new ATOM 0 HH12 ARG A 80 18.688 -16.723 0.875 1.00 50.00 H new ATOM 0 HH21 ARG A 80 15.920 -18.122 -0.731 1.00 50.00 H new ATOM 0 HH22 ARG A 80 17.683 -18.054 -0.641 1.00 50.00 H new ATOM 881 N SER A 81 18.677 -11.767 0.484 1.00 25.00 N ATOM 882 CA SER A 81 19.982 -11.376 -0.058 1.00 25.00 C ATOM 883 C SER A 81 19.906 -10.041 -0.798 1.00 25.00 C ATOM 884 O SER A 81 18.857 -9.395 -0.838 1.00 25.00 O ATOM 885 CB SER A 81 20.513 -12.462 -0.999 1.00 50.00 C ATOM 886 OG SER A 81 19.716 -12.510 -2.174 1.00 50.00 O ATOM 0 H SER A 81 18.691 -12.002 1.476 1.00 25.00 H new ATOM 0 HA SER A 81 20.666 -11.258 0.782 1.00 25.00 H new ATOM 0 HB2 SER A 81 21.551 -12.255 -1.260 1.00 50.00 H new ATOM 0 HB3 SER A 81 20.498 -13.430 -0.498 1.00 50.00 H new ATOM 0 HG SER A 81 18.996 -11.848 -2.108 1.00 50.00 H new ATOM 892 N LYS A 82 21.032 -9.636 -1.383 1.00 50.00 N ATOM 893 CA LYS A 82 21.094 -8.379 -2.123 1.00 50.00 C ATOM 894 C LYS A 82 20.238 -8.463 -3.381 1.00 50.00 C ATOM 895 O LYS A 82 19.608 -7.483 -3.781 1.00 50.00 O ATOM 896 CB LYS A 82 22.544 -8.065 -2.509 1.00 50.00 C ATOM 897 CG LYS A 82 23.369 -7.789 -1.247 1.00 50.00 C ATOM 898 CD LYS A 82 24.814 -7.451 -1.639 1.00 50.00 C ATOM 899 CE LYS A 82 24.949 -5.944 -1.883 1.00 50.00 C ATOM 900 NZ LYS A 82 24.957 -5.225 -0.578 1.00 50.00 N ATOM 0 H LYS A 82 21.908 -10.157 -1.359 1.00 50.00 H new ATOM 0 HA LYS A 82 20.711 -7.583 -1.484 1.00 50.00 H new ATOM 0 HB2 LYS A 82 22.973 -8.902 -3.059 1.00 50.00 H new ATOM 0 HB3 LYS A 82 22.575 -7.200 -3.171 1.00 50.00 H new ATOM 0 HG2 LYS A 82 22.931 -6.963 -0.688 1.00 50.00 H new ATOM 0 HG3 LYS A 82 23.354 -8.661 -0.593 1.00 50.00 H new ATOM 0 HD2 LYS A 82 25.497 -7.763 -0.849 1.00 50.00 H new ATOM 0 HD3 LYS A 82 25.094 -8.000 -2.538 1.00 50.00 H new ATOM 0 HE2 LYS A 82 25.868 -5.735 -2.430 1.00 50.00 H new ATOM 0 HE3 LYS A 82 24.123 -5.590 -2.500 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 25.377 -4.282 -0.704 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 23.982 -5.126 -0.230 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 25.518 -5.764 0.112 1.00 50.00 H new ATOM 914 N SER A 83 20.225 -9.643 -4.000 1.00 50.00 N ATOM 915 CA SER A 83 19.448 -9.862 -5.218 1.00 50.00 C ATOM 916 C SER A 83 19.924 -8.929 -6.333 1.00 50.00 C ATOM 917 O SER A 83 19.382 -7.841 -6.453 1.00 0.00 O ATOM 918 CB SER A 83 17.956 -9.641 -4.942 1.00 50.00 C ATOM 919 OG SER A 83 17.202 -10.065 -6.070 1.00 50.00 O ATOM 0 H SER A 83 20.743 -10.461 -3.678 1.00 50.00 H new ATOM 0 HA SER A 83 19.596 -10.892 -5.542 1.00 50.00 H new ATOM 0 HB2 SER A 83 17.652 -10.199 -4.056 1.00 50.00 H new ATOM 0 HB3 SER A 83 17.764 -8.588 -4.737 1.00 50.00 H new ATOM 0 HG SER A 83 16.393 -10.528 -5.767 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.419 -4.099 9.455 1.00 0.00 N ATOM 927 CA ALA P 1 0.194 -2.960 8.715 1.00 0.00 C ATOM 928 C ALA P 1 -0.503 -1.664 9.119 1.00 0.00 C ATOM 929 O ALA P 1 -1.729 -1.615 9.189 1.00 0.00 O ATOM 930 CB ALA P 1 0.029 -3.195 7.209 1.00 0.00 C ATOM 0 H1 ALA P 1 0.245 -4.899 9.472 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.632 -3.805 10.430 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.298 -4.388 8.981 1.00 0.00 H new ATOM 0 HA ALA P 1 1.255 -2.886 8.955 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.475 -2.366 6.660 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.526 -4.124 6.929 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.031 -3.263 6.965 1.00 0.00 H new ATOM 938 N ARG P 2 0.279 -0.612 9.372 1.00 0.00 N ATOM 939 CA ARG P 2 -0.302 0.678 9.749 1.00 0.00 C ATOM 940 C ARG P 2 -1.255 1.119 8.643 1.00 0.00 C ATOM 941 O ARG P 2 -0.837 1.283 7.497 1.00 0.00 O ATOM 942 CB ARG P 2 0.788 1.748 9.946 1.00 0.00 C ATOM 943 CG ARG P 2 2.159 1.096 10.190 1.00 0.00 C ATOM 944 CD ARG P 2 2.915 0.971 8.861 1.00 0.00 C ATOM 945 NE ARG P 2 4.259 0.440 9.085 1.00 0.00 N ATOM 946 CZ ARG P 2 5.327 1.236 9.148 1.00 0.00 C ATOM 947 NH1 ARG P 2 5.200 2.531 9.031 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.510 0.717 9.336 1.00 0.00 N ATOM 0 H ARG P 2 1.298 -0.626 9.324 1.00 0.00 H new ATOM 0 HA ARG P 2 -0.833 0.564 10.694 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.837 2.389 9.066 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.529 2.386 10.791 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.737 1.695 10.894 1.00 0.00 H new ATOM 0 HG3 ARG P 2 2.030 0.112 10.640 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.367 0.316 8.184 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.979 1.946 8.379 1.00 0.00 H new ATOM 0 HE ARG P 2 4.383 -0.566 9.196 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.277 2.942 8.890 1.00 0.00 H new ATOM 0 HH12 ARG P 2 6.024 3.131 9.081 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.614 -0.293 9.434 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.330 1.321 9.385 1.00 0.00 H new ATOM 962 N THR P 3 -2.541 1.271 8.964 1.00 0.00 N ATOM 963 CA THR P 3 -3.510 1.645 7.937 1.00 0.00 C ATOM 964 C THR P 3 -4.376 2.838 8.318 1.00 0.00 C ATOM 965 O THR P 3 -4.687 3.070 9.487 1.00 0.00 O ATOM 966 CB THR P 3 -4.440 0.463 7.634 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.317 0.259 8.734 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.623 -0.807 7.396 1.00 0.00 C ATOM 0 H THR P 3 -2.927 1.145 9.900 1.00 0.00 H new ATOM 0 HA THR P 3 -2.920 1.925 7.065 1.00 0.00 H new ATOM 0 HB THR P 3 -5.016 0.687 6.736 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.098 -0.254 8.439 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.296 -1.638 7.182 1.00 0.00 H new ATOM 0 HG22 THR P 3 -2.953 -0.655 6.550 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.037 -1.035 8.286 1.00 0.00 H new HETATM 976 N M3L P 4 -4.808 3.537 7.276 1.00 0.00 N HETATM 977 CA M3L P 4 -5.707 4.673 7.397 1.00 0.00 C HETATM 978 CB M3L P 4 -4.957 6.002 7.136 1.00 0.00 C HETATM 979 CG M3L P 4 -5.329 6.597 5.765 1.00 0.00 C HETATM 980 CD M3L P 4 -4.985 8.097 5.709 1.00 0.00 C HETATM 981 CE M3L P 4 -3.512 8.344 6.087 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.672 8.519 4.856 1.00 0.00 N HETATM 983 C M3L P 4 -6.822 4.434 6.385 1.00 0.00 C HETATM 984 O M3L P 4 -6.564 4.354 5.183 1.00 0.00 O HETATM 985 CM1 M3L P 4 -2.744 7.284 4.024 1.00 0.00 C HETATM 986 CM2 M3L P 4 -1.254 8.757 5.262 1.00 0.00 C HETATM 987 CM3 M3L P 4 -3.156 9.692 4.054 1.00 0.00 C HETATM 0 HM33 M3L P 4 -4.191 9.527 3.756 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -3.092 10.597 4.658 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -2.536 9.805 3.165 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -1.197 9.656 5.875 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -0.891 7.904 5.835 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -0.637 8.885 4.372 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -2.372 6.436 4.599 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -3.779 7.100 3.734 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -2.134 7.412 3.130 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -4.795 6.067 4.976 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -6.394 6.456 5.579 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -3.436 9.232 6.715 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -3.136 7.506 6.674 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -5.175 8.479 4.706 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -5.635 8.648 6.389 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.197 6.718 7.922 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -3.882 5.829 7.180 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.116 4.761 8.404 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.043 4.241 6.867 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.143 3.935 5.958 1.00 0.00 C ATOM 1009 C GLN P 5 -10.383 4.776 6.220 1.00 0.00 C ATOM 1010 O GLN P 5 -10.546 5.372 7.286 1.00 0.00 O ATOM 1011 CB GLN P 5 -9.503 2.449 6.073 1.00 0.00 C ATOM 1012 CG GLN P 5 -9.736 2.080 7.545 1.00 0.00 C ATOM 1013 CD GLN P 5 -10.071 0.594 7.673 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -10.269 -0.091 6.668 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -10.144 0.052 8.858 1.00 0.00 N ATOM 0 H GLN P 5 -8.295 4.289 7.854 1.00 0.00 H new ATOM 0 HA GLN P 5 -8.800 4.174 4.951 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -10.399 2.237 5.490 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -8.701 1.838 5.659 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -8.846 2.311 8.130 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -10.550 2.680 7.953 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -9.980 0.620 9.689 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -10.365 -0.939 8.953 1.00 0.00 H new ATOM 1024 N THR P 6 -11.256 4.793 5.217 1.00 0.00 N ATOM 1025 CA THR P 6 -12.512 5.529 5.282 1.00 0.00 C ATOM 1026 C THR P 6 -13.651 4.617 4.827 1.00 0.00 C ATOM 1027 O THR P 6 -13.407 3.534 4.291 1.00 0.00 O ATOM 1028 CB THR P 6 -12.436 6.761 4.375 1.00 0.00 C ATOM 1029 OG1 THR P 6 -11.250 7.491 4.667 1.00 0.00 O ATOM 1030 CG2 THR P 6 -13.655 7.660 4.597 1.00 0.00 C ATOM 0 H THR P 6 -11.112 4.297 4.337 1.00 0.00 H new ATOM 0 HA THR P 6 -12.694 5.855 6.306 1.00 0.00 H new ATOM 0 HB THR P 6 -12.422 6.434 3.335 1.00 0.00 H new ATOM 0 HG1 THR P 6 -11.343 8.410 4.341 1.00 0.00 H new ATOM 0 HG21 THR P 6 -13.588 8.532 3.946 1.00 0.00 H new ATOM 0 HG22 THR P 6 -14.564 7.104 4.366 1.00 0.00 H new ATOM 0 HG23 THR P 6 -13.683 7.985 5.637 1.00 0.00 H new ATOM 1038 N ALA P 7 -14.888 5.053 5.045 1.00 0.00 N ATOM 1039 CA ALA P 7 -16.051 4.258 4.654 1.00 0.00 C ATOM 1040 C ALA P 7 -15.934 3.778 3.207 1.00 0.00 C ATOM 1041 O ALA P 7 -15.748 4.580 2.291 1.00 0.00 O ATOM 1042 CB ALA P 7 -17.324 5.091 4.810 1.00 0.00 C ATOM 0 H ALA P 7 -15.112 5.945 5.487 1.00 0.00 H new ATOM 0 HA ALA P 7 -16.096 3.385 5.305 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -18.188 4.494 4.517 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -17.432 5.400 5.850 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -17.261 5.974 4.174 1.00 0.00 H new ATOM 1048 N ARG P 8 -16.053 2.463 3.013 1.00 0.00 N ATOM 1049 CA ARG P 8 -15.972 1.877 1.676 1.00 0.00 C ATOM 1050 C ARG P 8 -17.347 1.380 1.238 1.00 0.00 C ATOM 1051 O ARG P 8 -18.146 0.940 2.064 1.00 0.00 O ATOM 1052 CB ARG P 8 -14.977 0.711 1.668 1.00 0.00 C ATOM 1053 CG ARG P 8 -14.440 0.504 0.247 1.00 0.00 C ATOM 1054 CD ARG P 8 -13.518 -0.719 0.214 1.00 0.00 C ATOM 1055 NE ARG P 8 -12.820 -0.793 -1.067 1.00 0.00 N ATOM 1056 CZ ARG P 8 -13.445 -1.180 -2.177 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -14.710 -1.499 -2.142 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -12.794 -1.238 -3.307 1.00 0.00 N ATOM 0 H ARG P 8 -16.205 1.787 3.762 1.00 0.00 H new ATOM 0 HA ARG P 8 -15.629 2.643 0.981 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -14.154 0.917 2.352 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -15.464 -0.198 2.020 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -15.268 0.365 -0.448 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -13.895 1.390 -0.079 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -12.795 -0.660 1.027 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -14.101 -1.627 0.371 1.00 0.00 H new ATOM 0 HE ARG P 8 -11.832 -0.543 -1.112 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -15.224 -1.452 -1.262 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -15.185 -1.795 -2.995 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -11.806 -0.987 -3.340 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -13.273 -1.535 -4.157 1.00 0.00 H new ATOM 1072 N LYS P 9 -17.615 1.456 -0.066 1.00 0.00 N ATOM 1073 CA LYS P 9 -18.901 1.016 -0.608 1.00 0.00 C ATOM 1074 C LYS P 9 -20.057 1.691 0.136 1.00 0.00 C ATOM 1075 O LYS P 9 -20.737 1.011 0.891 1.00 0.00 O ATOM 1076 CB LYS P 9 -19.025 -0.512 -0.505 1.00 0.00 C ATOM 1077 CG LYS P 9 -18.041 -1.177 -1.469 1.00 0.00 C ATOM 1078 CD LYS P 9 -18.325 -2.681 -1.534 1.00 0.00 C ATOM 1079 CE LYS P 9 -17.272 -3.369 -2.407 1.00 0.00 C ATOM 1080 NZ LYS P 9 -17.238 -2.721 -3.748 1.00 0.00 N ATOM 0 H LYS P 9 -16.963 1.816 -0.763 1.00 0.00 H new ATOM 0 HA LYS P 9 -18.950 1.304 -1.658 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -18.822 -0.835 0.516 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -20.044 -0.820 -0.740 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -18.133 -0.736 -2.461 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -17.017 -1.004 -1.137 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -18.313 -3.107 -0.531 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -19.320 -2.855 -1.943 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -16.292 -3.302 -1.934 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -17.505 -4.429 -2.509 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -16.638 -3.279 -4.388 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -18.202 -2.671 -4.134 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -16.850 -1.760 -3.660 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.377 -1.197 -0.392 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -2.010 3.209 -6.482 1.00 12.50 ZN