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 42 CYS SG : rot 158:sc= -68.8! USER MOD Set 1.2: A 44 ASN : amide:sc= -16.2! C(o=-2.4e+02!,f=-4e+02!) USER MOD Set 1.3: A 47 CYS SG : rot -107:sc= -46.9! USER MOD Set 1.4: A 69 CYS SG : rot 148:sc= -64! USER MOD Set 1.5: A 73 CYS SG : rot -154:sc= -46.6! USER MOD Set 2.1: A 33 ASN : amide:sc= -5.16! C(o=-22!,f=-17!) USER MOD Set 2.2: A 36 TYR OH : rot 150:sc= -0.485 USER MOD Set 2.3: A 39 MET CE :methyl -140:sc= -6.92! (180deg=-9.16!) USER MOD Set 2.4: A 53 HIS : no HE2:sc= -9.72! C(o=-22!,f=-20!) USER MOD Set 3.1: A 29 CYS SG : rot -145:sc= -38.7! USER MOD Set 3.2: A 31 CYS SG : rot -125:sc= -39.3! USER MOD Set 3.3: A 56 CYS SG : rot -129:sc= -41! USER MOD Single : A 24 GLN : amide:sc= 0 K(o=0,f=-1.1!) USER MOD Single : A 28 TYR OH : rot 65:sc= 0.83 USER MOD Single : A 35 SER OG : rot -179:sc= -0.49 USER MOD Single : A 54 TYR OH : rot 60:sc= -0.395 USER MOD Single : A 60 LYS NZ :NH3+ 162:sc= -0.147 (180deg=-0.833) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-0.98) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -147:sc= 1.13 (180deg=0.377) USER MOD Single : A 78 ASN : amide:sc= -0.264 K(o=-0.26,f=-2.4) USER MOD Single : A 79 GLN : amide:sc= -0.289 K(o=-0.29,f=-1.1) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ -162:sc= -0.0445 (180deg=-0.567) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD Single : P 1 ALA N :NH3+ 170:sc= -1.26 (180deg=-1.34) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD Single : P 5 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : P 6 THR OG1 : rot 180:sc= -0.457 USER MOD Single : P 9 LYS NZ :NH3+ 158:sc= -0.101 (180deg=-0.638) USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.158 19.185 1.577 1.00 25.00 N ATOM 2 CA GLN A 24 -5.766 18.902 1.248 1.00 25.00 C ATOM 3 C GLN A 24 -5.656 17.537 0.577 1.00 25.00 C ATOM 4 O GLN A 24 -6.414 16.620 0.895 1.00 25.00 O ATOM 5 CB GLN A 24 -4.911 18.941 2.517 1.00 50.00 C ATOM 6 CG GLN A 24 -4.958 20.356 3.107 1.00 50.00 C ATOM 7 CD GLN A 24 -4.094 20.447 4.363 1.00 50.00 C ATOM 8 OE1 GLN A 24 -3.485 19.460 4.779 1.00 50.00 O ATOM 9 NE2 GLN A 24 -4.006 21.586 4.997 1.00 50.00 N ATOM 0 HA GLN A 24 -5.402 19.662 0.557 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -5.282 18.218 3.243 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -3.883 18.663 2.287 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -4.609 21.076 2.367 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -5.988 20.621 3.348 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -4.511 22.402 4.652 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -3.433 21.659 5.837 1.00 50.00 H new ATOM 18 N GLU A 25 -4.724 17.416 -0.365 1.00 50.00 N ATOM 19 CA GLU A 25 -4.544 16.163 -1.089 1.00 50.00 C ATOM 20 C GLU A 25 -3.064 15.794 -1.196 1.00 50.00 C ATOM 21 O GLU A 25 -2.230 16.633 -1.540 1.00 50.00 O ATOM 22 CB GLU A 25 -5.150 16.298 -2.490 1.00 50.00 C ATOM 23 CG GLU A 25 -6.624 16.706 -2.374 1.00 50.00 C ATOM 24 CD GLU A 25 -7.323 16.581 -3.728 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.633 16.488 -4.732 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.544 16.586 -3.742 1.00 50.00 O ATOM 0 H GLU A 25 -4.088 18.163 -0.642 1.00 50.00 H new ATOM 0 HA GLU A 25 -5.049 15.368 -0.540 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.600 17.043 -3.065 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -5.065 15.353 -3.027 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.125 16.075 -1.640 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.696 17.732 -2.014 1.00 50.00 H new ATOM 33 N GLU A 26 -2.752 14.530 -0.899 1.00 12.50 N ATOM 34 CA GLU A 26 -1.375 14.045 -0.963 1.00 12.50 C ATOM 35 C GLU A 26 -1.319 12.646 -1.584 1.00 12.50 C ATOM 36 O GLU A 26 -2.045 11.744 -1.166 1.00 12.50 O ATOM 37 CB GLU A 26 -0.774 13.998 0.447 1.00 12.50 C ATOM 38 CG GLU A 26 -0.766 15.402 1.061 1.00 12.50 C ATOM 39 CD GLU A 26 0.018 15.404 2.375 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.862 14.536 2.548 1.00 50.00 O ATOM 41 OE2 GLU A 26 -0.237 16.276 3.191 1.00 50.00 O ATOM 0 H GLU A 26 -3.434 13.827 -0.613 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.800 14.730 -1.587 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -1.353 13.321 1.075 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.242 13.605 0.405 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -0.319 16.109 0.362 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -1.789 15.734 1.240 1.00 12.50 H new ATOM 48 N VAL A 27 -0.443 12.476 -2.577 1.00 12.50 N ATOM 49 CA VAL A 27 -0.280 11.182 -3.247 1.00 12.50 C ATOM 50 C VAL A 27 0.408 10.198 -2.308 1.00 12.50 C ATOM 51 O VAL A 27 1.142 10.612 -1.411 1.00 12.50 O ATOM 52 CB VAL A 27 0.550 11.366 -4.526 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.789 10.013 -5.212 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.202 12.289 -5.484 1.00 16.66 C ATOM 0 H VAL A 27 0.163 13.215 -2.935 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.259 10.785 -3.514 1.00 12.50 H new ATOM 0 HB VAL A 27 1.513 11.802 -4.261 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.379 10.163 -6.116 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.327 9.351 -4.533 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.169 9.564 -5.474 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.383 12.423 -6.394 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.166 11.846 -5.734 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.360 13.257 -5.008 1.00 16.66 H new ATOM 64 N TYR A 28 0.158 8.900 -2.501 1.00 12.50 N ATOM 65 CA TYR A 28 0.762 7.892 -1.632 1.00 12.50 C ATOM 66 C TYR A 28 1.030 6.569 -2.365 1.00 12.50 C ATOM 67 O TYR A 28 2.174 6.113 -2.431 1.00 12.50 O ATOM 68 CB TYR A 28 -0.161 7.610 -0.441 1.00 12.50 C ATOM 69 CG TYR A 28 -0.235 8.808 0.475 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.902 9.221 1.180 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.447 9.495 0.632 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.829 10.323 2.038 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.517 10.595 1.493 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.378 11.008 2.194 1.00 12.50 C ATOM 75 OH TYR A 28 -0.449 12.088 3.045 1.00 12.50 O ATOM 0 H TYR A 28 -0.445 8.530 -3.235 1.00 12.50 H new ATOM 0 HA TYR A 28 1.717 8.296 -1.297 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.159 7.359 -0.800 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.206 6.745 0.112 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.834 8.689 1.061 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.324 9.176 0.089 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.706 10.644 2.580 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.450 11.126 1.617 1.00 12.50 H new ATOM 0 HH TYR A 28 0.118 12.811 2.704 1.00 12.50 H new ATOM 85 N CYS A 29 -0.038 5.935 -2.861 1.00 12.50 N ATOM 86 CA CYS A 29 0.074 4.630 -3.533 1.00 12.50 C ATOM 87 C CYS A 29 0.951 4.658 -4.783 1.00 12.50 C ATOM 88 O CYS A 29 0.971 3.687 -5.543 1.00 12.50 O ATOM 89 CB CYS A 29 -1.326 4.111 -3.895 1.00 12.50 C ATOM 90 SG CYS A 29 -1.568 4.075 -5.716 1.00 12.50 S ATOM 0 H CYS A 29 -0.989 6.301 -2.811 1.00 12.50 H new ATOM 0 HA CYS A 29 0.563 3.959 -2.826 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -1.463 3.109 -3.487 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -2.083 4.748 -3.437 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.806 4.358 -5.995 1.00 12.50 H new ATOM 95 N PHE A 30 1.671 5.751 -4.999 1.00 12.50 N ATOM 96 CA PHE A 30 2.536 5.865 -6.169 1.00 12.50 C ATOM 97 C PHE A 30 1.702 5.883 -7.450 1.00 12.50 C ATOM 98 O PHE A 30 2.220 6.160 -8.532 1.00 12.50 O ATOM 99 CB PHE A 30 3.550 4.707 -6.209 1.00 16.66 C ATOM 100 CG PHE A 30 4.235 4.666 -7.559 1.00 16.66 C ATOM 101 CD1 PHE A 30 5.185 5.639 -7.892 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.917 3.655 -8.476 1.00 16.66 C ATOM 103 CE1 PHE A 30 5.819 5.601 -9.141 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.551 3.617 -9.725 1.00 50.00 C ATOM 105 CZ PHE A 30 5.502 4.589 -10.056 1.00 50.00 C ATOM 0 H PHE A 30 1.675 6.566 -4.386 1.00 12.50 H new ATOM 0 HA PHE A 30 3.086 6.803 -6.098 1.00 12.50 H new ATOM 0 HB2 PHE A 30 4.291 4.834 -5.420 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.042 3.761 -6.021 1.00 16.66 H new ATOM 0 HD1 PHE A 30 5.429 6.419 -7.186 1.00 16.66 H new ATOM 0 HD2 PHE A 30 3.183 2.905 -8.220 1.00 16.66 H new ATOM 0 HE1 PHE A 30 6.552 6.352 -9.398 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.306 2.838 -10.432 1.00 50.00 H new ATOM 0 HZ PHE A 30 5.992 4.559 -11.018 1.00 50.00 H new ATOM 115 N CYS A 31 0.400 5.618 -7.319 1.00 12.50 N ATOM 116 CA CYS A 31 -0.484 5.639 -8.474 1.00 12.50 C ATOM 117 C CYS A 31 -0.572 7.071 -9.011 1.00 12.50 C ATOM 118 O CYS A 31 -1.284 7.345 -9.978 1.00 12.50 O ATOM 119 CB CYS A 31 -1.882 5.114 -8.106 1.00 12.50 C ATOM 120 SG CYS A 31 -1.830 4.196 -6.521 1.00 12.50 S ATOM 0 H CYS A 31 -0.055 5.390 -6.435 1.00 12.50 H new ATOM 0 HA CYS A 31 -0.079 4.985 -9.246 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.580 5.947 -8.027 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -2.252 4.462 -8.898 1.00 12.50 H new ATOM 0 HG CYS A 31 -2.321 3.005 -6.693 1.00 12.50 H new ATOM 125 N ARG A 32 0.190 7.968 -8.370 1.00 12.50 N ATOM 126 CA ARG A 32 0.256 9.379 -8.757 1.00 12.50 C ATOM 127 C ARG A 32 -1.032 10.119 -8.426 1.00 12.50 C ATOM 128 O ARG A 32 -1.266 11.227 -8.907 1.00 12.50 O ATOM 129 CB ARG A 32 0.574 9.520 -10.247 1.00 12.50 C ATOM 130 CG ARG A 32 1.982 8.970 -10.522 1.00 12.50 C ATOM 131 CD ARG A 32 2.491 9.491 -11.870 1.00 50.00 C ATOM 132 NE ARG A 32 2.643 10.946 -11.830 1.00 50.00 N ATOM 133 CZ ARG A 32 3.836 11.526 -11.973 1.00 50.00 C ATOM 134 NH1 ARG A 32 4.916 10.798 -12.068 1.00 50.00 N ATOM 135 NH2 ARG A 32 3.925 12.828 -11.998 1.00 50.00 N ATOM 0 H ARG A 32 0.777 7.733 -7.569 1.00 12.50 H new ATOM 0 HA ARG A 32 1.061 9.832 -8.178 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.162 8.978 -10.840 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.516 10.567 -10.545 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.662 9.272 -9.725 1.00 12.50 H new ATOM 0 HG3 ARG A 32 1.962 7.880 -10.528 1.00 12.50 H new ATOM 0 HD2 ARG A 32 3.447 9.026 -12.109 1.00 50.00 H new ATOM 0 HD3 ARG A 32 1.794 9.213 -12.661 1.00 50.00 H new ATOM 0 HE ARG A 32 1.818 11.530 -11.690 1.00 50.00 H new ATOM 0 HH11 ARG A 32 4.850 9.781 -12.033 1.00 50.00 H new ATOM 0 HH12 ARG A 32 5.825 11.247 -12.177 1.00 50.00 H new ATOM 0 HH21 ARG A 32 3.084 13.398 -11.908 1.00 50.00 H new ATOM 0 HH22 ARG A 32 4.835 13.275 -12.107 1.00 50.00 H new ATOM 149 N ASN A 33 -1.849 9.518 -7.577 1.00 12.50 N ATOM 150 CA ASN A 33 -3.086 10.149 -7.155 1.00 12.50 C ATOM 151 C ASN A 33 -3.135 10.160 -5.638 1.00 12.50 C ATOM 152 O ASN A 33 -2.296 9.552 -4.975 1.00 12.50 O ATOM 153 CB ASN A 33 -4.310 9.440 -7.739 1.00 12.50 C ATOM 154 CG ASN A 33 -4.155 7.933 -7.634 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.158 7.242 -8.650 1.00 50.00 O ATOM 156 ND2 ASN A 33 -4.028 7.380 -6.462 1.00 50.00 N ATOM 0 H ASN A 33 -1.679 8.599 -7.169 1.00 12.50 H new ATOM 0 HA ASN A 33 -3.109 11.172 -7.531 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.208 9.757 -7.208 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.439 9.726 -8.783 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -3.930 6.368 -6.384 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -4.026 7.959 -5.622 1.00 50.00 H new ATOM 163 N VAL A 34 -4.080 10.899 -5.099 1.00 12.50 N ATOM 164 CA VAL A 34 -4.196 11.045 -3.659 1.00 12.50 C ATOM 165 C VAL A 34 -5.068 9.962 -3.026 1.00 12.50 C ATOM 166 O VAL A 34 -5.871 9.316 -3.702 1.00 12.50 O ATOM 167 CB VAL A 34 -4.769 12.435 -3.387 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.088 12.610 -1.906 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.739 13.479 -3.822 1.00 12.50 C ATOM 0 H VAL A 34 -4.782 11.410 -5.635 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.212 10.931 -3.205 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.695 12.559 -3.948 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.495 13.607 -1.737 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.821 11.863 -1.601 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.177 12.485 -1.320 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.132 14.478 -3.635 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -2.818 13.339 -3.256 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.532 13.364 -4.886 1.00 12.50 H new ATOM 179 N SER A 35 -4.893 9.789 -1.714 1.00 12.50 N ATOM 180 CA SER A 35 -5.655 8.804 -0.959 1.00 12.50 C ATOM 181 C SER A 35 -7.126 9.180 -0.951 1.00 12.50 C ATOM 182 O SER A 35 -7.555 10.044 -0.184 1.00 12.50 O ATOM 183 CB SER A 35 -5.142 8.743 0.479 1.00 12.50 C ATOM 184 OG SER A 35 -6.143 8.175 1.320 1.00 12.50 O ATOM 0 H SER A 35 -4.227 10.322 -1.155 1.00 12.50 H new ATOM 0 HA SER A 35 -5.534 7.829 -1.431 1.00 12.50 H new ATOM 0 HB2 SER A 35 -4.231 8.146 0.526 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.885 9.744 0.827 1.00 12.50 H new ATOM 0 HG SER A 35 -5.818 8.150 2.244 1.00 12.50 H new ATOM 190 N TYR A 36 -7.893 8.529 -1.808 1.00 12.50 N ATOM 191 CA TYR A 36 -9.312 8.807 -1.885 1.00 12.50 C ATOM 192 C TYR A 36 -10.061 8.182 -0.704 1.00 12.50 C ATOM 193 O TYR A 36 -10.957 8.806 -0.136 1.00 12.50 O ATOM 194 CB TYR A 36 -9.900 8.295 -3.211 1.00 12.50 C ATOM 195 CG TYR A 36 -8.848 7.580 -4.038 1.00 12.50 C ATOM 196 CD1 TYR A 36 -8.535 6.240 -3.765 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.205 8.243 -5.095 1.00 12.50 C ATOM 198 CE1 TYR A 36 -7.583 5.569 -4.544 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.261 7.565 -5.880 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.950 6.226 -5.601 1.00 12.50 C ATOM 201 OH TYR A 36 -6.033 5.548 -6.383 1.00 12.50 O ATOM 0 H TYR A 36 -7.560 7.812 -2.453 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.438 9.889 -1.841 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -10.728 7.617 -3.007 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.306 9.132 -3.779 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -9.028 5.725 -2.954 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -8.438 9.277 -5.304 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -7.338 4.540 -4.326 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -6.774 8.074 -6.699 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.042 5.916 -7.291 1.00 12.50 H new ATOM 211 N GLY A 37 -9.699 6.951 -0.337 1.00 16.66 N ATOM 212 CA GLY A 37 -10.376 6.284 0.778 1.00 16.66 C ATOM 213 C GLY A 37 -9.483 5.272 1.481 1.00 16.66 C ATOM 214 O GLY A 37 -8.304 5.538 1.713 1.00 16.66 O ATOM 0 H GLY A 37 -8.960 6.407 -0.782 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -10.708 7.033 1.498 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.269 5.780 0.408 1.00 16.66 H new ATOM 218 N PRO A 38 -10.033 4.124 1.837 1.00 12.50 N ATOM 219 CA PRO A 38 -9.291 3.044 2.543 1.00 12.50 C ATOM 220 C PRO A 38 -7.814 3.016 2.158 1.00 12.50 C ATOM 221 O PRO A 38 -7.471 2.893 0.981 1.00 12.50 O ATOM 222 CB PRO A 38 -10.032 1.792 2.086 1.00 50.00 C ATOM 223 CG PRO A 38 -11.454 2.223 1.929 1.00 50.00 C ATOM 224 CD PRO A 38 -11.434 3.724 1.601 1.00 50.00 C ATOM 0 HA PRO A 38 -9.273 3.164 3.626 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.628 1.414 1.147 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -9.941 0.990 2.818 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -11.942 1.661 1.133 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -12.017 2.035 2.843 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.734 3.911 0.570 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.121 4.281 2.239 1.00 50.00 H new ATOM 232 N MET A 39 -6.946 3.178 3.158 1.00 12.50 N ATOM 233 CA MET A 39 -5.506 3.221 2.923 1.00 12.50 C ATOM 234 C MET A 39 -4.737 2.256 3.819 1.00 12.50 C ATOM 235 O MET A 39 -5.289 1.656 4.741 1.00 12.50 O ATOM 236 CB MET A 39 -4.997 4.639 3.184 1.00 12.50 C ATOM 237 CG MET A 39 -4.862 5.390 1.865 1.00 12.50 C ATOM 238 SD MET A 39 -3.584 6.650 2.026 1.00 12.50 S ATOM 239 CE MET A 39 -2.193 5.585 1.598 1.00 12.50 C ATOM 0 H MET A 39 -7.217 3.281 4.136 1.00 12.50 H new ATOM 0 HA MET A 39 -5.338 2.923 1.888 1.00 12.50 H new ATOM 0 HB2 MET A 39 -5.685 5.166 3.844 1.00 12.50 H new ATOM 0 HB3 MET A 39 -4.033 4.602 3.692 1.00 12.50 H new ATOM 0 HG2 MET A 39 -4.607 4.697 1.063 1.00 12.50 H new ATOM 0 HG3 MET A 39 -5.812 5.852 1.597 1.00 12.50 H new ATOM 0 HE1 MET A 39 -1.344 5.819 2.241 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.477 4.542 1.738 1.00 12.50 H new ATOM 0 HE3 MET A 39 -1.916 5.749 0.557 1.00 12.50 H new ATOM 249 N VAL A 40 -3.443 2.140 3.527 1.00 12.50 N ATOM 250 CA VAL A 40 -2.543 1.278 4.280 1.00 12.50 C ATOM 251 C VAL A 40 -1.101 1.686 4.011 1.00 12.50 C ATOM 252 O VAL A 40 -0.817 2.350 3.015 1.00 12.50 O ATOM 253 CB VAL A 40 -2.736 -0.182 3.861 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.360 -0.342 2.381 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.845 -1.089 4.719 1.00 12.50 C ATOM 0 H VAL A 40 -2.992 2.642 2.762 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.766 1.381 5.342 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.779 -0.465 4.004 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.497 -1.381 2.081 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.998 0.298 1.772 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.318 -0.057 2.238 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -1.985 -2.127 4.418 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.801 -0.809 4.581 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.115 -0.976 5.769 1.00 12.50 H new ATOM 265 N ALA A 41 -0.194 1.280 4.890 1.00 12.50 N ATOM 266 CA ALA A 41 1.217 1.607 4.724 1.00 12.50 C ATOM 267 C ALA A 41 2.025 0.342 4.446 1.00 12.50 C ATOM 268 O ALA A 41 1.834 -0.679 5.105 1.00 12.50 O ATOM 269 CB ALA A 41 1.742 2.289 5.986 1.00 50.00 C ATOM 0 H ALA A 41 -0.408 0.727 5.720 1.00 12.50 H new ATOM 0 HA ALA A 41 1.323 2.285 3.877 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.797 2.531 5.857 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.179 3.205 6.166 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.625 1.618 6.837 1.00 50.00 H new ATOM 275 N CYS A 42 2.925 0.415 3.463 1.00 12.50 N ATOM 276 CA CYS A 42 3.755 -0.736 3.103 1.00 12.50 C ATOM 277 C CYS A 42 4.450 -1.313 4.338 1.00 12.50 C ATOM 278 O CYS A 42 5.485 -0.805 4.775 1.00 12.50 O ATOM 279 CB CYS A 42 4.814 -0.323 2.062 1.00 12.50 C ATOM 280 SG CYS A 42 5.056 -1.707 0.820 1.00 12.50 S ATOM 0 H CYS A 42 3.097 1.252 2.906 1.00 12.50 H new ATOM 0 HA CYS A 42 3.106 -1.501 2.676 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.499 0.586 1.550 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.758 -0.099 2.559 1.00 12.50 H new ATOM 0 HG CYS A 42 5.555 -1.222 -0.278 1.00 12.50 H new ATOM 285 N ASP A 43 3.879 -2.386 4.893 1.00 12.50 N ATOM 286 CA ASP A 43 4.461 -3.032 6.067 1.00 12.50 C ATOM 287 C ASP A 43 5.599 -3.950 5.628 1.00 12.50 C ATOM 288 O ASP A 43 5.759 -5.059 6.142 1.00 12.50 O ATOM 289 CB ASP A 43 3.390 -3.845 6.804 1.00 12.50 C ATOM 290 CG ASP A 43 3.856 -4.166 8.223 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.635 -3.346 9.099 1.00 12.50 O ATOM 292 OD2 ASP A 43 4.430 -5.227 8.413 1.00 12.50 O ATOM 0 H ASP A 43 3.022 -2.821 4.550 1.00 12.50 H new ATOM 0 HA ASP A 43 4.850 -2.270 6.742 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.456 -3.284 6.838 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.187 -4.769 6.262 1.00 12.50 H new ATOM 297 N ASN A 44 6.374 -3.477 4.656 1.00 12.50 N ATOM 298 CA ASN A 44 7.487 -4.253 4.121 1.00 12.50 C ATOM 299 C ASN A 44 8.802 -3.472 4.238 1.00 12.50 C ATOM 300 O ASN A 44 8.931 -2.370 3.702 1.00 12.50 O ATOM 301 CB ASN A 44 7.181 -4.614 2.660 1.00 12.50 C ATOM 302 CG ASN A 44 8.451 -4.697 1.822 1.00 12.50 C ATOM 303 OD1 ASN A 44 8.471 -4.234 0.683 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.512 -5.270 2.308 1.00 12.50 N ATOM 0 H ASN A 44 6.252 -2.561 4.224 1.00 12.50 H new ATOM 0 HA ASN A 44 7.606 -5.169 4.699 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.658 -5.569 2.623 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.512 -3.867 2.233 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.360 -5.335 1.745 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.497 -5.654 3.253 1.00 12.50 H new ATOM 311 N PRO A 45 9.766 -4.029 4.942 1.00 12.50 N ATOM 312 CA PRO A 45 11.109 -3.395 5.169 1.00 12.50 C ATOM 313 C PRO A 45 11.745 -2.805 3.903 1.00 12.50 C ATOM 314 O PRO A 45 12.713 -2.044 3.989 1.00 12.50 O ATOM 315 CB PRO A 45 11.959 -4.548 5.704 1.00 25.00 C ATOM 316 CG PRO A 45 10.997 -5.478 6.362 1.00 25.00 C ATOM 317 CD PRO A 45 9.675 -5.344 5.610 1.00 25.00 C ATOM 0 HA PRO A 45 11.027 -2.543 5.843 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.498 -5.046 4.898 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.706 -4.190 6.412 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.362 -6.504 6.323 1.00 25.00 H new ATOM 0 HG3 PRO A 45 10.871 -5.224 7.415 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.545 -6.149 4.887 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.824 -5.387 6.290 1.00 25.00 H new ATOM 325 N ALA A 46 11.209 -3.159 2.739 1.00 12.50 N ATOM 326 CA ALA A 46 11.738 -2.661 1.468 1.00 12.50 C ATOM 327 C ALA A 46 10.800 -1.616 0.871 1.00 12.50 C ATOM 328 O ALA A 46 11.229 -0.508 0.550 1.00 12.50 O ATOM 329 CB ALA A 46 11.906 -3.821 0.484 1.00 50.00 C ATOM 0 H ALA A 46 10.411 -3.787 2.647 1.00 12.50 H new ATOM 0 HA ALA A 46 12.707 -2.199 1.654 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.300 -3.444 -0.460 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.599 -4.553 0.899 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.939 -4.294 0.310 1.00 50.00 H new ATOM 335 N CYS A 47 9.522 -1.993 0.735 1.00 12.50 N ATOM 336 CA CYS A 47 8.469 -1.120 0.189 1.00 12.50 C ATOM 337 C CYS A 47 8.986 0.304 -0.090 1.00 12.50 C ATOM 338 O CYS A 47 9.296 1.047 0.842 1.00 12.50 O ATOM 339 CB CYS A 47 7.328 -1.035 1.207 1.00 12.50 C ATOM 340 SG CYS A 47 5.889 -2.090 0.728 1.00 12.50 S ATOM 0 H CYS A 47 9.185 -2.918 1.002 1.00 12.50 H new ATOM 0 HA CYS A 47 8.131 -1.548 -0.755 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.693 -1.344 2.187 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.002 0.001 1.300 1.00 12.50 H new ATOM 0 HG CYS A 47 4.915 -1.334 0.316 1.00 12.50 H new ATOM 345 N PRO A 48 9.082 0.695 -1.342 1.00 12.50 N ATOM 346 CA PRO A 48 9.575 2.057 -1.732 1.00 12.50 C ATOM 347 C PRO A 48 8.823 3.189 -1.029 1.00 12.50 C ATOM 348 O PRO A 48 9.373 4.270 -0.818 1.00 12.50 O ATOM 349 CB PRO A 48 9.359 2.123 -3.252 1.00 25.00 C ATOM 350 CG PRO A 48 8.526 0.935 -3.615 1.00 25.00 C ATOM 351 CD PRO A 48 8.731 -0.106 -2.520 1.00 25.00 C ATOM 0 HA PRO A 48 10.616 2.193 -1.440 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.857 3.049 -3.533 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.312 2.104 -3.780 1.00 25.00 H new ATOM 0 HG2 PRO A 48 7.474 1.211 -3.693 1.00 25.00 H new ATOM 0 HG3 PRO A 48 8.824 0.538 -4.585 1.00 25.00 H new ATOM 0 HD2 PRO A 48 7.828 -0.693 -2.351 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.524 -0.808 -2.778 1.00 25.00 H new ATOM 359 N PHE A 49 7.572 2.928 -0.666 1.00 12.50 N ATOM 360 CA PHE A 49 6.750 3.923 0.020 1.00 12.50 C ATOM 361 C PHE A 49 6.136 3.297 1.270 1.00 12.50 C ATOM 362 O PHE A 49 6.408 2.139 1.583 1.00 12.50 O ATOM 363 CB PHE A 49 5.645 4.430 -0.918 1.00 50.00 C ATOM 364 CG PHE A 49 6.048 5.751 -1.529 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.889 5.775 -2.649 1.00 50.00 C ATOM 366 CD2 PHE A 49 5.572 6.949 -0.985 1.00 50.00 C ATOM 367 CE1 PHE A 49 7.255 6.997 -3.222 1.00 50.00 C ATOM 368 CE2 PHE A 49 5.937 8.172 -1.559 1.00 50.00 C ATOM 369 CZ PHE A 49 6.778 8.195 -2.678 1.00 50.00 C ATOM 0 H PHE A 49 7.104 2.038 -0.834 1.00 12.50 H new ATOM 0 HA PHE A 49 7.372 4.769 0.311 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.461 3.698 -1.704 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.713 4.546 -0.365 1.00 50.00 H new ATOM 0 HD1 PHE A 49 7.255 4.850 -3.070 1.00 50.00 H new ATOM 0 HD2 PHE A 49 4.923 6.930 -0.122 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.905 7.016 -4.084 1.00 50.00 H new ATOM 0 HE2 PHE A 49 5.570 9.097 -1.139 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.059 9.139 -3.122 1.00 50.00 H new ATOM 379 N GLU A 50 5.312 4.056 1.987 1.00 12.50 N ATOM 380 CA GLU A 50 4.678 3.539 3.200 1.00 12.50 C ATOM 381 C GLU A 50 3.246 4.051 3.314 1.00 12.50 C ATOM 382 O GLU A 50 2.751 4.297 4.411 1.00 12.50 O ATOM 383 CB GLU A 50 5.489 3.950 4.439 1.00 12.50 C ATOM 384 CG GLU A 50 6.337 2.760 4.910 1.00 12.50 C ATOM 385 CD GLU A 50 7.180 3.136 6.132 1.00 12.50 C ATOM 386 OE1 GLU A 50 7.133 4.286 6.542 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.864 2.263 6.640 1.00 12.50 O ATOM 0 H GLU A 50 5.069 5.019 1.755 1.00 12.50 H new ATOM 0 HA GLU A 50 4.653 2.451 3.141 1.00 12.50 H new ATOM 0 HB2 GLU A 50 6.132 4.798 4.202 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.819 4.271 5.236 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.687 1.921 5.157 1.00 12.50 H new ATOM 0 HG3 GLU A 50 6.989 2.431 4.101 1.00 12.50 H new ATOM 394 N TRP A 51 2.591 4.205 2.168 1.00 12.50 N ATOM 395 CA TRP A 51 1.216 4.688 2.130 1.00 12.50 C ATOM 396 C TRP A 51 0.603 4.389 0.755 1.00 12.50 C ATOM 397 O TRP A 51 1.079 4.885 -0.266 1.00 12.50 O ATOM 398 CB TRP A 51 1.195 6.199 2.423 1.00 12.50 C ATOM 399 CG TRP A 51 1.272 6.444 3.903 1.00 12.50 C ATOM 400 CD1 TRP A 51 2.168 7.265 4.502 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.449 5.890 4.979 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.952 7.247 5.868 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.907 6.416 6.212 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.637 4.992 5.007 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.312 6.065 7.425 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.236 4.638 6.227 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.762 5.172 7.434 1.00 12.50 C ATOM 0 H TRP A 51 2.991 4.002 1.252 1.00 12.50 H new ATOM 0 HA TRP A 51 0.623 4.179 2.890 1.00 12.50 H new ATOM 0 HB2 TRP A 51 2.033 6.685 1.923 1.00 12.50 H new ATOM 0 HB3 TRP A 51 0.284 6.642 2.021 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.928 7.841 3.995 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.500 7.784 6.540 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.011 4.573 4.084 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.680 6.481 8.351 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.068 3.949 6.236 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.226 4.893 8.368 1.00 12.50 H new ATOM 418 N PHE A 52 -0.432 3.543 0.734 1.00 12.50 N ATOM 419 CA PHE A 52 -1.083 3.155 -0.523 1.00 12.50 C ATOM 420 C PHE A 52 -2.590 2.998 -0.323 1.00 12.50 C ATOM 421 O PHE A 52 -3.037 2.359 0.628 1.00 12.50 O ATOM 422 CB PHE A 52 -0.504 1.828 -1.043 1.00 12.50 C ATOM 423 CG PHE A 52 1.008 1.892 -1.101 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.746 2.039 0.079 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.673 1.798 -2.331 1.00 12.50 C ATOM 426 CE1 PHE A 52 3.140 2.096 0.033 1.00 12.50 C ATOM 427 CE2 PHE A 52 3.073 1.850 -2.376 1.00 12.50 C ATOM 428 CZ PHE A 52 3.804 2.001 -1.192 1.00 12.50 C ATOM 0 H PHE A 52 -0.836 3.116 1.568 1.00 12.50 H new ATOM 0 HA PHE A 52 -0.896 3.943 -1.253 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -0.814 1.010 -0.393 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -0.903 1.615 -2.035 1.00 12.50 H new ATOM 0 HD1 PHE A 52 1.235 2.109 1.028 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.107 1.686 -3.244 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.706 2.214 0.946 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.587 1.774 -3.323 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.883 2.044 -1.226 1.00 12.50 H new ATOM 438 N HIS A 53 -3.362 3.591 -1.231 1.00 12.50 N ATOM 439 CA HIS A 53 -4.823 3.523 -1.162 1.00 12.50 C ATOM 440 C HIS A 53 -5.321 2.193 -1.696 1.00 12.50 C ATOM 441 O HIS A 53 -4.646 1.538 -2.490 1.00 12.50 O ATOM 442 CB HIS A 53 -5.457 4.670 -1.962 1.00 12.50 C ATOM 443 CG HIS A 53 -4.405 5.678 -2.338 1.00 12.50 C ATOM 444 ND1 HIS A 53 -4.129 6.012 -3.654 1.00 12.50 N ATOM 445 CD2 HIS A 53 -3.545 6.427 -1.575 1.00 12.50 C ATOM 446 CE1 HIS A 53 -3.138 6.922 -3.641 1.00 12.50 C ATOM 447 NE2 HIS A 53 -2.746 7.210 -2.399 1.00 12.50 N ATOM 0 H HIS A 53 -3.002 4.124 -2.023 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.115 3.617 -0.116 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -5.934 4.278 -2.860 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -6.237 5.149 -1.370 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -4.592 5.637 -4.481 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -3.496 6.410 -0.496 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -2.712 7.366 -4.529 1.00 12.50 H new ATOM 456 N TYR A 54 -6.504 1.790 -1.245 1.00 12.50 N ATOM 457 CA TYR A 54 -7.075 0.521 -1.676 1.00 12.50 C ATOM 458 C TYR A 54 -7.581 0.633 -3.105 1.00 12.50 C ATOM 459 O TYR A 54 -7.651 -0.363 -3.826 1.00 12.50 O ATOM 460 CB TYR A 54 -8.192 0.098 -0.722 1.00 12.50 C ATOM 461 CG TYR A 54 -7.612 -0.149 0.662 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.247 0.071 0.919 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.444 -0.594 1.695 1.00 12.50 C ATOM 464 CE1 TYR A 54 -5.728 -0.152 2.196 1.00 12.50 C ATOM 465 CE2 TYR A 54 -7.918 -0.814 2.973 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.563 -0.592 3.223 1.00 50.00 C ATOM 467 OH TYR A 54 -6.053 -0.810 4.487 1.00 50.00 O ATOM 0 H TYR A 54 -7.080 2.317 -0.589 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.302 -0.248 -1.653 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -8.957 0.873 -0.674 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.677 -0.806 -1.091 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.598 0.413 0.126 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.493 -0.768 1.506 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -4.679 0.016 2.389 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.563 -1.157 3.769 1.00 12.50 H new ATOM 0 HH TYR A 54 -5.675 0.024 4.836 1.00 50.00 H new ATOM 477 N GLY A 55 -7.872 1.862 -3.528 1.00 12.50 N ATOM 478 CA GLY A 55 -8.301 2.097 -4.897 1.00 12.50 C ATOM 479 C GLY A 55 -7.086 1.923 -5.797 1.00 12.50 C ATOM 480 O GLY A 55 -7.190 1.506 -6.955 1.00 12.50 O ATOM 0 H GLY A 55 -7.818 2.699 -2.947 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -9.088 1.397 -5.177 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.714 3.100 -5.002 1.00 12.50 H new ATOM 484 N CYS A 56 -5.925 2.220 -5.213 1.00 12.50 N ATOM 485 CA CYS A 56 -4.643 2.084 -5.889 1.00 12.50 C ATOM 486 C CYS A 56 -4.297 0.606 -6.027 1.00 12.50 C ATOM 487 O CYS A 56 -4.023 0.114 -7.122 1.00 12.50 O ATOM 488 CB CYS A 56 -3.561 2.770 -5.043 1.00 12.50 C ATOM 489 SG CYS A 56 -2.386 3.705 -6.090 1.00 12.50 S ATOM 0 H CYS A 56 -5.851 2.562 -4.255 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.698 2.542 -6.876 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.030 3.446 -4.328 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.019 2.021 -4.466 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.168 3.373 -5.779 1.00 12.50 H new ATOM 494 N VAL A 57 -4.304 -0.086 -4.889 1.00 12.50 N ATOM 495 CA VAL A 57 -3.976 -1.506 -4.851 1.00 12.50 C ATOM 496 C VAL A 57 -5.244 -2.363 -4.914 1.00 12.50 C ATOM 497 O VAL A 57 -6.167 -2.054 -5.675 1.00 12.50 O ATOM 498 CB VAL A 57 -3.187 -1.801 -3.572 1.00 12.50 C ATOM 499 CG1 VAL A 57 -2.007 -0.833 -3.465 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.094 -1.619 -2.352 1.00 12.50 C ATOM 0 H VAL A 57 -4.534 0.317 -3.980 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.368 -1.757 -5.720 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.821 -2.827 -3.606 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.446 -1.043 -2.555 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.355 -0.957 -4.330 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.378 0.191 -3.434 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.529 -1.830 -1.444 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.461 -0.593 -2.321 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.939 -2.304 -2.421 1.00 12.50 H new ATOM 510 N GLY A 58 -5.274 -3.449 -4.130 1.00 12.50 N ATOM 511 CA GLY A 58 -6.431 -4.343 -4.127 1.00 12.50 C ATOM 512 C GLY A 58 -6.665 -4.986 -2.757 1.00 12.50 C ATOM 513 O GLY A 58 -5.975 -5.938 -2.387 1.00 12.50 O ATOM 0 H GLY A 58 -4.521 -3.724 -3.500 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.320 -3.784 -4.420 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.285 -5.125 -4.873 1.00 12.50 H new ATOM 517 N LEU A 59 -7.668 -4.477 -2.027 1.00 12.50 N ATOM 518 CA LEU A 59 -8.033 -5.016 -0.715 1.00 12.50 C ATOM 519 C LEU A 59 -9.167 -4.208 -0.081 1.00 12.50 C ATOM 520 O LEU A 59 -9.072 -2.997 0.091 1.00 12.50 O ATOM 521 CB LEU A 59 -6.848 -5.098 0.281 1.00 12.50 C ATOM 522 CG LEU A 59 -5.755 -4.015 0.089 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.263 -2.743 -0.595 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.224 -3.617 1.466 1.00 12.50 C ATOM 0 H LEU A 59 -8.242 -3.689 -2.328 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.363 -6.036 -0.910 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.240 -5.022 1.295 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.385 -6.080 0.191 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.990 -4.451 -0.553 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.443 -2.032 -0.695 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.651 -2.991 -1.583 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.057 -2.299 0.005 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.453 -2.855 1.352 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.040 -3.220 2.070 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.800 -4.492 1.959 1.00 12.50 H new ATOM 536 N LYS A 60 -10.241 -4.898 0.279 1.00 12.50 N ATOM 537 CA LYS A 60 -11.378 -4.240 0.909 1.00 12.50 C ATOM 538 C LYS A 60 -11.142 -4.166 2.409 1.00 12.50 C ATOM 539 O LYS A 60 -11.343 -5.149 3.123 1.00 12.50 O ATOM 540 CB LYS A 60 -12.663 -5.015 0.616 1.00 50.00 C ATOM 541 CG LYS A 60 -12.920 -5.037 -0.895 1.00 50.00 C ATOM 542 CD LYS A 60 -14.160 -5.885 -1.191 1.00 50.00 C ATOM 543 CE LYS A 60 -14.371 -5.981 -2.704 1.00 50.00 C ATOM 544 NZ LYS A 60 -13.175 -6.605 -3.341 1.00 50.00 N ATOM 0 H LYS A 60 -10.349 -5.904 0.147 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.483 -3.232 0.507 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.579 -6.033 0.995 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.504 -4.551 1.131 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -13.064 -4.022 -1.265 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -12.054 -5.446 -1.416 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.040 -6.882 -0.767 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -15.037 -5.441 -0.719 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -15.260 -6.573 -2.920 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -14.540 -4.988 -3.121 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -13.426 -6.946 -4.291 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -12.414 -5.900 -3.416 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -12.850 -7.404 -2.761 1.00 50.00 H new ATOM 558 N GLN A 61 -10.691 -3.001 2.870 1.00 12.50 N ATOM 559 CA GLN A 61 -10.398 -2.790 4.287 1.00 12.50 C ATOM 560 C GLN A 61 -9.145 -3.565 4.697 1.00 12.50 C ATOM 561 O GLN A 61 -8.953 -4.715 4.296 1.00 12.50 O ATOM 562 CB GLN A 61 -11.589 -3.210 5.155 1.00 25.00 C ATOM 563 CG GLN A 61 -12.803 -2.346 4.801 1.00 25.00 C ATOM 564 CD GLN A 61 -13.954 -2.635 5.759 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.963 -3.663 6.436 1.00 50.00 O ATOM 566 NE2 GLN A 61 -14.933 -1.778 5.857 1.00 50.00 N ATOM 0 H GLN A 61 -10.520 -2.186 2.281 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.216 -1.726 4.442 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.818 -4.263 4.993 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.342 -3.096 6.211 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.534 -1.291 4.852 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.115 -2.547 3.776 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -14.924 -0.927 5.295 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.708 -1.959 6.495 1.00 50.00 H new ATOM 575 N ALA A 62 -8.290 -2.919 5.494 1.00 12.50 N ATOM 576 CA ALA A 62 -7.049 -3.546 5.953 1.00 12.50 C ATOM 577 C ALA A 62 -7.336 -4.901 6.594 1.00 12.50 C ATOM 578 O ALA A 62 -8.298 -5.045 7.350 1.00 12.50 O ATOM 579 CB ALA A 62 -6.341 -2.644 6.970 1.00 50.00 C ATOM 0 H ALA A 62 -8.433 -1.968 5.833 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.404 -3.691 5.087 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.420 -3.123 7.302 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.105 -1.687 6.505 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.994 -2.479 7.827 1.00 50.00 H new ATOM 585 N PRO A 63 -6.524 -5.892 6.307 1.00 16.66 N ATOM 586 CA PRO A 63 -6.700 -7.261 6.871 1.00 16.66 C ATOM 587 C PRO A 63 -6.407 -7.299 8.366 1.00 16.66 C ATOM 588 O PRO A 63 -5.681 -6.449 8.885 1.00 16.66 O ATOM 589 CB PRO A 63 -5.695 -8.117 6.093 1.00 16.66 C ATOM 590 CG PRO A 63 -4.659 -7.165 5.598 1.00 16.66 C ATOM 591 CD PRO A 63 -5.349 -5.810 5.424 1.00 16.66 C ATOM 0 HA PRO A 63 -7.726 -7.616 6.770 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.252 -8.881 6.732 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.179 -8.635 5.265 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -3.833 -7.090 6.306 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -4.238 -7.509 4.653 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.692 -4.988 5.709 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -5.640 -5.641 4.387 1.00 16.66 H new ATOM 599 N LYS A 64 -6.977 -8.286 9.051 1.00 25.00 N ATOM 600 CA LYS A 64 -6.775 -8.428 10.490 1.00 25.00 C ATOM 601 C LYS A 64 -5.286 -8.439 10.832 1.00 25.00 C ATOM 602 O LYS A 64 -4.876 -7.916 11.869 1.00 25.00 O ATOM 603 CB LYS A 64 -7.426 -9.724 10.980 1.00 25.00 C ATOM 604 CG LYS A 64 -8.947 -9.635 10.805 1.00 25.00 C ATOM 605 CD LYS A 64 -9.589 -10.980 11.166 1.00 25.00 C ATOM 606 CE LYS A 64 -9.416 -11.250 12.664 1.00 25.00 C ATOM 607 NZ LYS A 64 -10.400 -12.280 13.103 1.00 25.00 N ATOM 0 H LYS A 64 -7.580 -8.996 8.636 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.238 -7.576 10.988 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.035 -10.573 10.420 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -7.180 -9.893 12.028 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -9.350 -8.847 11.440 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -9.189 -9.370 9.776 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -10.648 -10.969 10.909 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -9.129 -11.781 10.587 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -8.401 -11.592 12.867 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -9.561 -10.329 13.229 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -10.281 -12.462 14.120 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -11.365 -11.937 12.923 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -10.241 -13.160 12.573 1.00 25.00 H new ATOM 621 N GLY A 65 -4.482 -9.035 9.952 1.00 25.00 N ATOM 622 CA GLY A 65 -3.038 -9.108 10.167 1.00 25.00 C ATOM 623 C GLY A 65 -2.342 -7.876 9.596 1.00 25.00 C ATOM 624 O GLY A 65 -2.396 -6.794 10.184 1.00 25.00 O ATOM 0 H GLY A 65 -4.804 -9.472 9.088 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.828 -9.188 11.234 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.641 -10.007 9.696 1.00 25.00 H new ATOM 628 N LYS A 66 -1.693 -8.048 8.445 1.00 12.50 N ATOM 629 CA LYS A 66 -0.990 -6.944 7.794 1.00 12.50 C ATOM 630 C LYS A 66 -1.125 -7.029 6.277 1.00 12.50 C ATOM 631 O LYS A 66 -1.090 -8.118 5.701 1.00 12.50 O ATOM 632 CB LYS A 66 0.504 -6.977 8.138 1.00 12.50 C ATOM 633 CG LYS A 66 0.711 -7.051 9.653 1.00 12.50 C ATOM 634 CD LYS A 66 2.186 -6.771 9.968 1.00 12.50 C ATOM 635 CE LYS A 66 2.489 -7.102 11.432 1.00 12.50 C ATOM 636 NZ LYS A 66 3.897 -7.579 11.548 1.00 12.50 N ATOM 0 H LYS A 66 -1.640 -8.936 7.947 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.440 -6.019 8.155 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.973 -7.837 7.660 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.993 -6.087 7.743 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.074 -6.324 10.156 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.427 -8.035 10.025 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.824 -7.366 9.314 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.415 -5.724 9.770 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.339 -6.220 12.055 1.00 12.50 H new ATOM 0 HE3 LYS A 66 1.803 -7.868 11.793 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 4.106 -7.805 12.541 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 4.024 -8.431 10.965 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 4.544 -6.834 11.219 1.00 12.50 H new ATOM 650 N TRP A 67 -1.233 -5.867 5.638 1.00 99.99 N ATOM 651 CA TRP A 67 -1.320 -5.803 4.184 1.00 99.99 C ATOM 652 C TRP A 67 0.005 -5.277 3.651 1.00 99.99 C ATOM 653 O TRP A 67 0.788 -4.687 4.397 1.00 99.99 O ATOM 654 CB TRP A 67 -2.470 -4.884 3.745 1.00 99.99 C ATOM 655 CG TRP A 67 -2.296 -4.483 2.308 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.723 -3.331 1.893 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.681 -5.203 1.099 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.744 -3.291 0.511 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.320 -4.422 -0.024 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.308 -6.440 0.869 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.561 -4.854 -1.327 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.554 -6.878 -0.443 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.184 -6.085 -1.539 1.00 99.99 C ATOM 0 H TRP A 67 -1.262 -4.960 6.104 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.521 -6.797 3.785 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.424 -5.396 3.874 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.497 -3.996 4.377 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.315 -2.566 2.537 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.378 -2.518 -0.045 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.602 -7.057 1.705 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.268 -4.241 -2.166 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -4.032 -7.832 -0.609 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.381 -6.426 -2.545 1.00 99.99 H new ATOM 674 N TYR A 68 0.258 -5.492 2.370 1.00 99.99 N ATOM 675 CA TYR A 68 1.496 -5.029 1.773 1.00 99.99 C ATOM 676 C TYR A 68 1.214 -3.979 0.717 1.00 99.99 C ATOM 677 O TYR A 68 0.453 -4.214 -0.218 1.00 99.99 O ATOM 678 CB TYR A 68 2.254 -6.210 1.184 1.00 99.99 C ATOM 679 CG TYR A 68 2.905 -6.958 2.324 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.126 -6.512 2.847 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.278 -8.083 2.875 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.720 -7.193 3.916 1.00 99.99 C ATOM 683 CE2 TYR A 68 2.874 -8.763 3.942 1.00 99.99 C ATOM 684 CZ TYR A 68 4.092 -8.318 4.463 1.00 99.99 C ATOM 685 OH TYR A 68 4.676 -8.990 5.516 1.00 99.99 O ATOM 0 H TYR A 68 -0.371 -5.979 1.731 1.00 99.99 H new ATOM 0 HA TYR A 68 2.116 -4.568 2.542 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.576 -6.864 0.636 1.00 99.99 H new ATOM 0 HB3 TYR A 68 3.006 -5.865 0.475 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.609 -5.643 2.425 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.335 -8.425 2.476 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.662 -6.851 4.318 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.392 -9.633 4.364 1.00 99.99 H new ATOM 0 HH TYR A 68 4.109 -9.746 5.776 1.00 99.99 H new ATOM 695 N CYS A 69 1.827 -2.818 0.911 1.00 99.99 N ATOM 696 CA CYS A 69 1.665 -1.668 0.023 1.00 99.99 C ATOM 697 C CYS A 69 1.207 -2.047 -1.388 1.00 99.99 C ATOM 698 O CYS A 69 0.370 -1.365 -1.972 1.00 99.99 O ATOM 699 CB CYS A 69 2.977 -0.894 -0.056 1.00 99.99 C ATOM 700 SG CYS A 69 4.406 -1.929 0.483 1.00 99.99 S ATOM 0 H CYS A 69 2.456 -2.644 1.695 1.00 99.99 H new ATOM 0 HA CYS A 69 0.877 -1.050 0.452 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.139 -0.553 -1.079 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.914 -0.004 0.570 1.00 99.99 H new ATOM 0 HG CYS A 69 5.470 -1.577 -0.176 1.00 99.99 H new ATOM 705 N SER A 70 1.756 -3.125 -1.924 1.00 99.99 N ATOM 706 CA SER A 70 1.396 -3.579 -3.262 1.00 99.99 C ATOM 707 C SER A 70 1.720 -5.060 -3.392 1.00 99.99 C ATOM 708 O SER A 70 2.492 -5.595 -2.594 1.00 99.99 O ATOM 709 CB SER A 70 2.172 -2.777 -4.312 1.00 99.99 C ATOM 710 OG SER A 70 1.622 -3.025 -5.599 1.00 99.99 O ATOM 0 H SER A 70 2.453 -3.704 -1.455 1.00 99.99 H new ATOM 0 HA SER A 70 0.329 -3.426 -3.424 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.122 -1.713 -4.082 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.225 -3.058 -4.294 1.00 99.99 H new ATOM 0 HG SER A 70 2.117 -2.511 -6.271 1.00 99.99 H new ATOM 716 N LYS A 71 1.138 -5.729 -4.391 1.00 99.99 N ATOM 717 CA LYS A 71 1.408 -7.154 -4.571 1.00 99.99 C ATOM 718 C LYS A 71 2.910 -7.393 -4.521 1.00 99.99 C ATOM 719 O LYS A 71 3.373 -8.456 -4.104 1.00 99.99 O ATOM 720 CB LYS A 71 0.840 -7.666 -5.899 1.00 99.99 C ATOM 721 CG LYS A 71 0.862 -9.198 -5.883 1.00 99.99 C ATOM 722 CD LYS A 71 0.296 -9.756 -7.192 1.00 99.99 C ATOM 723 CE LYS A 71 0.315 -11.286 -7.132 1.00 99.99 C ATOM 724 NZ LYS A 71 -0.669 -11.840 -8.103 1.00 99.99 N ATOM 0 H LYS A 71 0.495 -5.320 -5.069 1.00 99.99 H new ATOM 0 HA LYS A 71 0.919 -7.702 -3.766 1.00 99.99 H new ATOM 0 HB2 LYS A 71 -0.178 -7.304 -6.039 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.430 -7.288 -6.734 1.00 99.99 H new ATOM 0 HG2 LYS A 71 1.883 -9.551 -5.742 1.00 99.99 H new ATOM 0 HG3 LYS A 71 0.277 -9.567 -5.040 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -0.722 -9.398 -7.345 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.887 -9.405 -8.038 1.00 99.99 H new ATOM 0 HE2 LYS A 71 1.314 -11.656 -7.362 1.00 99.99 H new ATOM 0 HE3 LYS A 71 0.074 -11.623 -6.124 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -0.653 -12.879 -8.059 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -1.622 -11.498 -7.865 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -0.420 -11.530 -9.064 1.00 99.99 H new ATOM 738 N ASP A 72 3.667 -6.373 -4.923 1.00 99.99 N ATOM 739 CA ASP A 72 5.118 -6.449 -4.899 1.00 99.99 C ATOM 740 C ASP A 72 5.623 -6.130 -3.495 1.00 99.99 C ATOM 741 O ASP A 72 6.378 -6.903 -2.917 1.00 99.99 O ATOM 742 CB ASP A 72 5.714 -5.458 -5.903 1.00 99.99 C ATOM 743 CG ASP A 72 5.275 -5.810 -7.326 1.00 99.99 C ATOM 744 OD1 ASP A 72 4.975 -6.968 -7.568 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.248 -4.913 -8.153 1.00 99.99 O ATOM 0 H ASP A 72 3.296 -5.488 -5.268 1.00 99.99 H new ATOM 0 HA ASP A 72 5.427 -7.457 -5.174 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.394 -4.445 -5.657 1.00 99.99 H new ATOM 0 HB3 ASP A 72 6.802 -5.474 -5.837 1.00 99.99 H new ATOM 750 N CYS A 73 5.174 -4.995 -2.949 1.00 12.50 N ATOM 751 CA CYS A 73 5.556 -4.575 -1.595 1.00 12.50 C ATOM 752 C CYS A 73 5.687 -5.806 -0.682 1.00 12.50 C ATOM 753 O CYS A 73 6.569 -5.865 0.170 1.00 12.50 O ATOM 754 CB CYS A 73 4.484 -3.610 -1.065 1.00 12.50 C ATOM 755 SG CYS A 73 5.169 -2.353 0.126 1.00 12.50 S ATOM 0 H CYS A 73 4.544 -4.349 -3.425 1.00 12.50 H new ATOM 0 HA CYS A 73 6.521 -4.068 -1.613 1.00 12.50 H new ATOM 0 HB2 CYS A 73 4.020 -3.093 -1.905 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.699 -4.182 -0.570 1.00 12.50 H new ATOM 0 HG CYS A 73 4.228 -1.961 0.932 1.00 12.50 H new ATOM 760 N LYS A 74 4.822 -6.808 -0.898 1.00 12.50 N ATOM 761 CA LYS A 74 4.881 -8.047 -0.115 1.00 12.50 C ATOM 762 C LYS A 74 6.055 -8.895 -0.593 1.00 12.50 C ATOM 763 O LYS A 74 6.923 -9.281 0.192 1.00 12.50 O ATOM 764 CB LYS A 74 3.586 -8.857 -0.278 1.00 16.66 C ATOM 765 CG LYS A 74 3.638 -10.099 0.624 1.00 16.66 C ATOM 766 CD LYS A 74 2.281 -10.813 0.605 1.00 50.00 C ATOM 767 CE LYS A 74 2.342 -12.060 1.493 1.00 50.00 C ATOM 768 NZ LYS A 74 2.214 -11.661 2.923 1.00 50.00 N ATOM 0 H LYS A 74 4.082 -6.784 -1.600 1.00 12.50 H new ATOM 0 HA LYS A 74 5.006 -7.784 0.935 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.725 -8.242 -0.017 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.461 -9.156 -1.319 1.00 16.66 H new ATOM 0 HG2 LYS A 74 4.420 -10.776 0.281 1.00 16.66 H new ATOM 0 HG3 LYS A 74 3.892 -9.809 1.643 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.500 -10.140 0.959 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.021 -11.094 -0.416 1.00 50.00 H new ATOM 0 HE2 LYS A 74 1.542 -12.750 1.224 1.00 50.00 H new ATOM 0 HE3 LYS A 74 3.283 -12.586 1.334 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 2.775 -12.307 3.515 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 2.563 -10.689 3.045 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 1.215 -11.709 3.209 1.00 50.00 H new ATOM 782 N GLU A 75 6.071 -9.172 -1.896 1.00 12.50 N ATOM 783 CA GLU A 75 7.135 -9.964 -2.503 1.00 12.50 C ATOM 784 C GLU A 75 8.496 -9.326 -2.236 1.00 12.50 C ATOM 785 O GLU A 75 9.482 -10.022 -1.993 1.00 12.50 O ATOM 786 CB GLU A 75 6.899 -10.061 -4.014 1.00 50.00 C ATOM 787 CG GLU A 75 7.757 -11.183 -4.610 1.00 50.00 C ATOM 788 CD GLU A 75 7.448 -11.362 -6.099 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.617 -10.628 -6.615 1.00 50.00 O ATOM 790 OE2 GLU A 75 8.050 -12.233 -6.705 1.00 50.00 O ATOM 0 H GLU A 75 5.356 -8.858 -2.552 1.00 12.50 H new ATOM 0 HA GLU A 75 7.126 -10.962 -2.064 1.00 12.50 H new ATOM 0 HB2 GLU A 75 5.845 -10.253 -4.214 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.146 -9.112 -4.490 1.00 50.00 H new ATOM 0 HG2 GLU A 75 8.814 -10.950 -4.477 1.00 50.00 H new ATOM 0 HG3 GLU A 75 7.567 -12.115 -4.079 1.00 50.00 H new ATOM 797 N ILE A 76 8.537 -7.995 -2.279 1.00 16.66 N ATOM 798 CA ILE A 76 9.777 -7.267 -2.035 1.00 16.66 C ATOM 799 C ILE A 76 10.259 -7.519 -0.608 1.00 16.66 C ATOM 800 O ILE A 76 11.462 -7.555 -0.347 1.00 16.66 O ATOM 801 CB ILE A 76 9.563 -5.763 -2.270 1.00 50.00 C ATOM 802 CG1 ILE A 76 8.971 -5.537 -3.669 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.905 -5.030 -2.176 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.351 -4.138 -3.752 1.00 50.00 C ATOM 0 H ILE A 76 7.730 -7.404 -2.479 1.00 16.66 H new ATOM 0 HA ILE A 76 10.539 -7.622 -2.729 1.00 16.66 H new ATOM 0 HB ILE A 76 8.879 -5.380 -1.513 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.749 -5.645 -4.425 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.215 -6.293 -3.880 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.750 -3.964 -2.343 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.335 -5.183 -1.186 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.586 -5.420 -2.932 1.00 50.00 H new ATOM 0 HD11 ILE A 76 7.933 -3.984 -4.747 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.560 -4.046 -3.008 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.118 -3.388 -3.561 1.00 50.00 H new ATOM 816 N ALA A 77 9.312 -7.720 0.309 1.00 50.00 N ATOM 817 CA ALA A 77 9.658 -7.996 1.701 1.00 50.00 C ATOM 818 C ALA A 77 10.383 -9.329 1.791 1.00 50.00 C ATOM 819 O ALA A 77 11.367 -9.465 2.517 1.00 50.00 O ATOM 820 CB ALA A 77 8.394 -8.029 2.570 1.00 50.00 C ATOM 0 H ALA A 77 8.311 -7.697 0.115 1.00 50.00 H new ATOM 0 HA ALA A 77 10.310 -7.203 2.067 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.669 -8.236 3.604 1.00 50.00 H new ATOM 0 HB2 ALA A 77 7.889 -7.065 2.515 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.725 -8.810 2.209 1.00 50.00 H new ATOM 826 N ASN A 78 9.895 -10.306 1.031 1.00 50.00 N ATOM 827 CA ASN A 78 10.510 -11.625 1.014 1.00 50.00 C ATOM 828 C ASN A 78 11.945 -11.521 0.509 1.00 50.00 C ATOM 829 O ASN A 78 12.891 -11.826 1.235 1.00 50.00 O ATOM 830 CB ASN A 78 9.709 -12.566 0.107 1.00 50.00 C ATOM 831 CG ASN A 78 10.207 -13.999 0.266 1.00 50.00 C ATOM 832 OD1 ASN A 78 10.766 -14.569 -0.671 1.00 50.00 O ATOM 833 ND2 ASN A 78 10.036 -14.619 1.402 1.00 50.00 N ATOM 0 H ASN A 78 9.081 -10.208 0.424 1.00 50.00 H new ATOM 0 HA ASN A 78 10.514 -12.026 2.028 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.650 -12.511 0.358 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.807 -12.252 -0.932 1.00 50.00 H new ATOM 0 HD21 ASN A 78 10.366 -15.578 1.515 1.00 50.00 H new ATOM 0 HD22 ASN A 78 9.573 -14.145 2.177 1.00 50.00 H new ATOM 840 N GLN A 79 12.093 -11.078 -0.741 1.00 25.00 N ATOM 841 CA GLN A 79 13.414 -10.927 -1.349 1.00 25.00 C ATOM 842 C GLN A 79 14.215 -12.226 -1.239 1.00 25.00 C ATOM 843 O GLN A 79 15.433 -12.232 -1.421 1.00 25.00 O ATOM 844 CB GLN A 79 14.179 -9.782 -0.671 1.00 25.00 C ATOM 845 CG GLN A 79 14.117 -8.526 -1.547 1.00 25.00 C ATOM 846 CD GLN A 79 14.930 -8.729 -2.824 1.00 50.00 C ATOM 847 OE1 GLN A 79 15.987 -9.359 -2.797 1.00 50.00 O ATOM 848 NE2 GLN A 79 14.495 -8.226 -3.946 1.00 50.00 N ATOM 0 H GLN A 79 11.316 -10.819 -1.349 1.00 25.00 H new ATOM 0 HA GLN A 79 13.280 -10.693 -2.405 1.00 25.00 H new ATOM 0 HB2 GLN A 79 13.749 -9.575 0.309 1.00 25.00 H new ATOM 0 HB3 GLN A 79 15.217 -10.072 -0.508 1.00 25.00 H new ATOM 0 HG2 GLN A 79 13.081 -8.301 -1.800 1.00 25.00 H new ATOM 0 HG3 GLN A 79 14.503 -7.670 -0.994 1.00 25.00 H new ATOM 0 HE21 GLN A 79 13.619 -7.704 -3.965 1.00 50.00 H new ATOM 0 HE22 GLN A 79 15.031 -8.354 -4.804 1.00 50.00 H new ATOM 857 N ARG A 80 13.517 -13.321 -0.946 1.00 25.00 N ATOM 858 CA ARG A 80 14.161 -14.623 -0.819 1.00 25.00 C ATOM 859 C ARG A 80 13.783 -15.511 -2.000 1.00 25.00 C ATOM 860 O ARG A 80 12.955 -16.415 -1.872 1.00 25.00 O ATOM 861 CB ARG A 80 13.733 -15.293 0.492 1.00 50.00 C ATOM 862 CG ARG A 80 14.543 -14.713 1.656 1.00 50.00 C ATOM 863 CD ARG A 80 14.245 -15.503 2.933 1.00 50.00 C ATOM 864 NE ARG A 80 12.803 -15.639 3.122 1.00 50.00 N ATOM 865 CZ ARG A 80 12.289 -16.600 3.889 1.00 50.00 C ATOM 866 NH1 ARG A 80 13.076 -17.444 4.501 1.00 50.00 N ATOM 867 NH2 ARG A 80 10.996 -16.697 4.031 1.00 50.00 N ATOM 0 H ARG A 80 12.509 -13.331 -0.793 1.00 25.00 H new ATOM 0 HA ARG A 80 15.242 -14.482 -0.812 1.00 25.00 H new ATOM 0 HB2 ARG A 80 12.668 -15.134 0.662 1.00 50.00 H new ATOM 0 HB3 ARG A 80 13.888 -16.370 0.429 1.00 50.00 H new ATOM 0 HG2 ARG A 80 15.608 -14.758 1.429 1.00 50.00 H new ATOM 0 HG3 ARG A 80 14.291 -13.662 1.799 1.00 50.00 H new ATOM 0 HD2 ARG A 80 14.705 -16.489 2.874 1.00 50.00 H new ATOM 0 HD3 ARG A 80 14.685 -14.997 3.792 1.00 50.00 H new ATOM 0 HE ARG A 80 12.175 -14.984 2.656 1.00 50.00 H new ATOM 0 HH11 ARG A 80 14.087 -17.369 4.393 1.00 50.00 H new ATOM 0 HH12 ARG A 80 12.679 -18.178 5.087 1.00 50.00 H new ATOM 0 HH21 ARG A 80 10.380 -16.038 3.555 1.00 50.00 H new ATOM 0 HH22 ARG A 80 10.601 -17.432 4.618 1.00 50.00 H new ATOM 881 N SER A 81 14.395 -15.242 -3.150 1.00 25.00 N ATOM 882 CA SER A 81 14.119 -16.019 -4.354 1.00 25.00 C ATOM 883 C SER A 81 14.419 -17.496 -4.118 1.00 25.00 C ATOM 884 O SER A 81 13.710 -18.367 -4.622 1.00 25.00 O ATOM 885 CB SER A 81 14.969 -15.504 -5.515 1.00 50.00 C ATOM 886 OG SER A 81 14.637 -16.222 -6.697 1.00 50.00 O ATOM 0 H SER A 81 15.081 -14.497 -3.273 1.00 25.00 H new ATOM 0 HA SER A 81 13.063 -15.908 -4.601 1.00 25.00 H new ATOM 0 HB2 SER A 81 14.795 -14.438 -5.663 1.00 50.00 H new ATOM 0 HB3 SER A 81 16.028 -15.626 -5.287 1.00 50.00 H new ATOM 0 HG SER A 81 15.180 -15.892 -7.443 1.00 50.00 H new ATOM 892 N LYS A 82 15.477 -17.761 -3.349 1.00 50.00 N ATOM 893 CA LYS A 82 15.880 -19.133 -3.044 1.00 50.00 C ATOM 894 C LYS A 82 16.227 -19.888 -4.326 1.00 50.00 C ATOM 895 O LYS A 82 17.398 -19.999 -4.692 1.00 50.00 O ATOM 896 CB LYS A 82 14.759 -19.859 -2.289 1.00 50.00 C ATOM 897 CG LYS A 82 15.274 -21.208 -1.774 1.00 50.00 C ATOM 898 CD LYS A 82 14.120 -21.988 -1.139 1.00 50.00 C ATOM 899 CE LYS A 82 14.651 -23.290 -0.532 1.00 50.00 C ATOM 900 NZ LYS A 82 15.336 -24.091 -1.586 1.00 50.00 N ATOM 0 H LYS A 82 16.068 -17.045 -2.927 1.00 50.00 H new ATOM 0 HA LYS A 82 16.767 -19.100 -2.411 1.00 50.00 H new ATOM 0 HB2 LYS A 82 14.414 -19.248 -1.455 1.00 50.00 H new ATOM 0 HB3 LYS A 82 13.904 -20.012 -2.947 1.00 50.00 H new ATOM 0 HG2 LYS A 82 15.706 -21.781 -2.594 1.00 50.00 H new ATOM 0 HG3 LYS A 82 16.067 -21.051 -1.042 1.00 50.00 H new ATOM 0 HD2 LYS A 82 13.641 -21.385 -0.368 1.00 50.00 H new ATOM 0 HD3 LYS A 82 13.361 -22.208 -1.889 1.00 50.00 H new ATOM 0 HE2 LYS A 82 15.345 -23.068 0.279 1.00 50.00 H new ATOM 0 HE3 LYS A 82 13.830 -23.863 -0.101 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 15.424 -25.078 -1.270 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 14.780 -24.057 -2.464 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 16.283 -23.698 -1.760 1.00 50.00 H new ATOM 914 N SER A 83 15.204 -20.402 -5.007 1.00 50.00 N ATOM 915 CA SER A 83 15.412 -21.138 -6.246 1.00 50.00 C ATOM 916 C SER A 83 15.139 -20.235 -7.449 1.00 50.00 C ATOM 917 O SER A 83 16.097 -19.768 -8.041 1.00 0.00 O ATOM 918 CB SER A 83 14.487 -22.358 -6.288 1.00 50.00 C ATOM 919 OG SER A 83 14.625 -23.016 -7.542 1.00 50.00 O ATOM 0 H SER A 83 14.228 -20.321 -4.721 1.00 50.00 H new ATOM 0 HA SER A 83 16.448 -21.473 -6.287 1.00 50.00 H new ATOM 0 HB2 SER A 83 14.734 -23.043 -5.477 1.00 50.00 H new ATOM 0 HB3 SER A 83 13.452 -22.048 -6.140 1.00 50.00 H new ATOM 0 HG SER A 83 14.034 -23.798 -7.568 1.00 50.00 H new TER 925 SER A 83 ATOM 926 N ALA P 1 -0.433 -3.867 9.426 1.00 0.00 N ATOM 927 CA ALA P 1 0.168 -2.723 8.682 1.00 0.00 C ATOM 928 C ALA P 1 -0.507 -1.423 9.111 1.00 0.00 C ATOM 929 O ALA P 1 -1.722 -1.385 9.307 1.00 0.00 O ATOM 930 CB ALA P 1 -0.030 -2.939 7.178 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.097 -4.762 9.017 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.152 -3.817 10.426 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.470 -3.821 9.355 1.00 0.00 H new ATOM 0 HA ALA P 1 1.234 -2.661 8.902 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.408 -2.105 6.630 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.456 -3.867 6.876 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.095 -2.999 6.956 1.00 0.00 H new ATOM 938 N ARG P 2 0.284 -0.357 9.242 1.00 0.00 N ATOM 939 CA ARG P 2 -0.261 0.945 9.631 1.00 0.00 C ATOM 940 C ARG P 2 -1.256 1.400 8.565 1.00 0.00 C ATOM 941 O ARG P 2 -0.869 1.658 7.425 1.00 0.00 O ATOM 942 CB ARG P 2 0.864 1.986 9.776 1.00 0.00 C ATOM 943 CG ARG P 2 2.208 1.295 10.070 1.00 0.00 C ATOM 944 CD ARG P 2 2.991 1.115 8.764 1.00 0.00 C ATOM 945 NE ARG P 2 4.313 0.546 9.029 1.00 0.00 N ATOM 946 CZ ARG P 2 5.433 1.242 8.824 1.00 0.00 C ATOM 947 NH1 ARG P 2 5.381 2.486 8.425 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.592 0.680 9.032 1.00 0.00 N ATOM 0 H ARG P 2 1.292 -0.368 9.087 1.00 0.00 H new ATOM 0 HA ARG P 2 -0.762 0.851 10.595 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.943 2.573 8.861 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.622 2.681 10.581 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.788 1.891 10.774 1.00 0.00 H new ATOM 0 HG3 ARG P 2 2.035 0.326 10.539 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.437 0.463 8.089 1.00 0.00 H new ATOM 0 HD3 ARG P 2 3.097 2.077 8.262 1.00 0.00 H new ATOM 0 HE ARG P 2 4.380 -0.409 9.380 1.00 0.00 H new ATOM 0 HH11 ARG P 2 4.478 2.934 8.267 1.00 0.00 H new ATOM 0 HH12 ARG P 2 6.243 3.009 8.271 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.640 -0.288 9.350 1.00 0.00 H new ATOM 0 HH22 ARG P 2 7.450 1.209 8.876 1.00 0.00 H new ATOM 962 N THR P 3 -2.541 1.452 8.921 1.00 0.00 N ATOM 963 CA THR P 3 -3.566 1.826 7.945 1.00 0.00 C ATOM 964 C THR P 3 -4.394 3.040 8.361 1.00 0.00 C ATOM 965 O THR P 3 -4.570 3.332 9.545 1.00 0.00 O ATOM 966 CB THR P 3 -4.518 0.641 7.721 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.275 0.416 8.903 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.721 -0.623 7.380 1.00 0.00 C ATOM 0 H THR P 3 -2.891 1.245 9.856 1.00 0.00 H new ATOM 0 HA THR P 3 -3.035 2.093 7.032 1.00 0.00 H new ATOM 0 HB THR P 3 -5.185 0.874 6.891 1.00 0.00 H new ATOM 0 HG1 THR P 3 -5.885 -0.338 8.762 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.408 -1.455 7.224 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.143 -0.454 6.472 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.045 -0.860 8.202 1.00 0.00 H new HETATM 976 N M3L P 4 -4.938 3.704 7.339 1.00 0.00 N HETATM 977 CA M3L P 4 -5.809 4.864 7.508 1.00 0.00 C HETATM 978 CB M3L P 4 -5.018 6.177 7.335 1.00 0.00 C HETATM 979 CG M3L P 4 -5.103 6.689 5.886 1.00 0.00 C HETATM 980 CD M3L P 4 -4.871 8.208 5.860 1.00 0.00 C HETATM 981 CE M3L P 4 -4.080 8.583 4.597 1.00 0.00 C HETATM 982 NZ M3L P 4 -2.616 8.802 4.895 1.00 0.00 N HETATM 983 C M3L P 4 -6.923 4.745 6.469 1.00 0.00 C HETATM 984 O M3L P 4 -6.803 3.939 5.547 1.00 0.00 O HETATM 985 CM1 M3L P 4 -1.805 8.296 3.748 1.00 0.00 C HETATM 986 CM2 M3L P 4 -2.195 8.072 6.132 1.00 0.00 C HETATM 987 CM3 M3L P 4 -2.359 10.263 5.070 1.00 0.00 C HETATM 0 HM33 M3L P 4 -2.627 10.792 4.155 1.00 0.00 H new HETATM 0 HM32 M3L P 4 -2.959 10.642 5.897 1.00 0.00 H new HETATM 0 HM31 M3L P 4 -1.303 10.423 5.285 1.00 0.00 H new HETATM 0 HM23 M3L P 4 -2.778 8.429 6.981 1.00 0.00 H new HETATM 0 HM22 M3L P 4 -2.364 7.003 5.999 1.00 0.00 H new HETATM 0 HM21 M3L P 4 -1.136 8.251 6.318 1.00 0.00 H new HETATM 0 HM13 M3L P 4 -1.996 7.232 3.609 1.00 0.00 H new HETATM 0 HM12 M3L P 4 -2.080 8.836 2.842 1.00 0.00 H new HETATM 0 HM11 M3L P 4 -0.746 8.450 3.955 1.00 0.00 H new HETATM 0 HG3 M3L P 4 -4.358 6.187 5.268 1.00 0.00 H new HETATM 0 HG2 M3L P 4 -6.080 6.453 5.463 1.00 0.00 H new HETATM 0 HE3 M3L P 4 -4.185 7.792 3.854 1.00 0.00 H new HETATM 0 HE2 M3L P 4 -4.501 9.488 4.160 1.00 0.00 H new HETATM 0 HD3 M3L P 4 -5.826 8.733 5.873 1.00 0.00 H new HETATM 0 HD2 M3L P 4 -4.324 8.519 6.750 1.00 0.00 H new HETATM 0 HB3 M3L P 4 -5.410 6.934 8.015 1.00 0.00 H new HETATM 0 HB2 M3L P 4 -3.975 6.015 7.606 1.00 0.00 H new HETATM 0 HA M3L P 4 -6.230 4.887 8.513 1.00 0.00 H new ATOM 1007 N GLN P 5 -8.007 5.507 6.607 1.00 0.00 N ATOM 1008 CA GLN P 5 -9.103 5.394 5.637 1.00 0.00 C ATOM 1009 C GLN P 5 -9.857 6.710 5.443 1.00 0.00 C ATOM 1010 O GLN P 5 -9.731 7.644 6.238 1.00 0.00 O ATOM 1011 CB GLN P 5 -10.088 4.313 6.099 1.00 0.00 C ATOM 1012 CG GLN P 5 -9.335 3.001 6.358 1.00 0.00 C ATOM 1013 CD GLN P 5 -10.315 1.858 6.603 1.00 0.00 C ATOM 1014 OE1 GLN P 5 -11.485 2.093 6.911 1.00 0.00 O ATOM 1015 NE2 GLN P 5 -9.904 0.625 6.487 1.00 0.00 N ATOM 0 H GLN P 5 -8.152 6.188 7.353 1.00 0.00 H new ATOM 0 HA GLN P 5 -8.657 5.127 4.679 1.00 0.00 H new ATOM 0 HB2 GLN P 5 -10.597 4.636 7.007 1.00 0.00 H new ATOM 0 HB3 GLN P 5 -10.855 4.159 5.340 1.00 0.00 H new ATOM 0 HG2 GLN P 5 -8.700 2.766 5.504 1.00 0.00 H new ATOM 0 HG3 GLN P 5 -8.679 3.116 7.221 1.00 0.00 H new ATOM 0 HE21 GLN P 5 -8.935 0.432 6.232 1.00 0.00 H new ATOM 0 HE22 GLN P 5 -10.551 -0.146 6.651 1.00 0.00 H new ATOM 1024 N THR P 6 -10.656 6.753 4.372 1.00 0.00 N ATOM 1025 CA THR P 6 -11.462 7.930 4.043 1.00 0.00 C ATOM 1026 C THR P 6 -12.719 7.491 3.274 1.00 0.00 C ATOM 1027 O THR P 6 -13.679 7.011 3.878 1.00 0.00 O ATOM 1028 CB THR P 6 -10.634 8.934 3.218 1.00 0.00 C ATOM 1029 OG1 THR P 6 -9.380 8.357 2.878 1.00 0.00 O ATOM 1030 CG2 THR P 6 -10.402 10.205 4.039 1.00 0.00 C ATOM 0 H THR P 6 -10.761 5.980 3.715 1.00 0.00 H new ATOM 0 HA THR P 6 -11.769 8.427 4.963 1.00 0.00 H new ATOM 0 HB THR P 6 -11.177 9.183 2.306 1.00 0.00 H new ATOM 0 HG1 THR P 6 -8.857 8.998 2.352 1.00 0.00 H new ATOM 0 HG21 THR P 6 -9.816 10.914 3.454 1.00 0.00 H new ATOM 0 HG22 THR P 6 -11.362 10.652 4.296 1.00 0.00 H new ATOM 0 HG23 THR P 6 -9.862 9.955 4.952 1.00 0.00 H new ATOM 1038 N ALA P 7 -12.705 7.641 1.946 1.00 0.00 N ATOM 1039 CA ALA P 7 -13.841 7.242 1.115 1.00 0.00 C ATOM 1040 C ALA P 7 -13.441 7.239 -0.361 1.00 0.00 C ATOM 1041 O ALA P 7 -13.485 8.275 -1.026 1.00 0.00 O ATOM 1042 CB ALA P 7 -15.016 8.201 1.326 1.00 0.00 C ATOM 0 H ALA P 7 -11.921 8.035 1.426 1.00 0.00 H new ATOM 0 HA ALA P 7 -14.145 6.236 1.406 1.00 0.00 H new ATOM 0 HB1 ALA P 7 -15.854 7.892 0.702 1.00 0.00 H new ATOM 0 HB2 ALA P 7 -15.317 8.182 2.373 1.00 0.00 H new ATOM 0 HB3 ALA P 7 -14.714 9.212 1.054 1.00 0.00 H new ATOM 1048 N ARG P 8 -13.041 6.070 -0.866 1.00 0.00 N ATOM 1049 CA ARG P 8 -12.627 5.953 -2.262 1.00 0.00 C ATOM 1050 C ARG P 8 -13.820 5.667 -3.162 1.00 0.00 C ATOM 1051 O ARG P 8 -13.864 6.115 -4.309 1.00 0.00 O ATOM 1052 CB ARG P 8 -11.574 4.845 -2.418 1.00 0.00 C ATOM 1053 CG ARG P 8 -12.243 3.468 -2.334 1.00 0.00 C ATOM 1054 CD ARG P 8 -11.186 2.397 -2.049 1.00 0.00 C ATOM 1055 NE ARG P 8 -11.691 1.073 -2.409 1.00 0.00 N ATOM 1056 CZ ARG P 8 -12.700 0.510 -1.747 1.00 0.00 C ATOM 1057 NH1 ARG P 8 -13.258 1.130 -0.744 1.00 0.00 N ATOM 1058 NH2 ARG P 8 -13.132 -0.670 -2.098 1.00 0.00 N ATOM 0 H ARG P 8 -12.996 5.201 -0.334 1.00 0.00 H new ATOM 0 HA ARG P 8 -12.188 6.904 -2.563 1.00 0.00 H new ATOM 0 HB2 ARG P 8 -11.062 4.951 -3.374 1.00 0.00 H new ATOM 0 HB3 ARG P 8 -10.818 4.939 -1.639 1.00 0.00 H new ATOM 0 HG2 ARG P 8 -12.997 3.467 -1.547 1.00 0.00 H new ATOM 0 HG3 ARG P 8 -12.757 3.245 -3.269 1.00 0.00 H new ATOM 0 HD2 ARG P 8 -10.279 2.613 -2.614 1.00 0.00 H new ATOM 0 HD3 ARG P 8 -10.916 2.415 -0.993 1.00 0.00 H new ATOM 0 HE ARG P 8 -11.261 0.569 -3.185 1.00 0.00 H new ATOM 0 HH11 ARG P 8 -12.922 2.051 -0.463 1.00 0.00 H new ATOM 0 HH12 ARG P 8 -14.031 0.694 -0.241 1.00 0.00 H new ATOM 0 HH21 ARG P 8 -12.697 -1.161 -2.879 1.00 0.00 H new ATOM 0 HH22 ARG P 8 -13.905 -1.102 -1.591 1.00 0.00 H new ATOM 1072 N LYS P 9 -14.779 4.921 -2.637 1.00 0.00 N ATOM 1073 CA LYS P 9 -15.969 4.579 -3.400 1.00 0.00 C ATOM 1074 C LYS P 9 -17.013 5.689 -3.283 1.00 0.00 C ATOM 1075 O LYS P 9 -17.225 6.381 -4.266 1.00 0.00 O ATOM 1076 CB LYS P 9 -16.545 3.258 -2.888 1.00 0.00 C ATOM 1077 CG LYS P 9 -17.698 2.817 -3.791 1.00 0.00 C ATOM 1078 CD LYS P 9 -18.285 1.506 -3.264 1.00 0.00 C ATOM 1079 CE LYS P 9 -19.418 1.052 -4.183 1.00 0.00 C ATOM 1080 NZ LYS P 9 -18.875 0.782 -5.545 1.00 0.00 N ATOM 0 H LYS P 9 -14.757 4.542 -1.690 1.00 0.00 H new ATOM 0 HA LYS P 9 -15.698 4.469 -4.450 1.00 0.00 H new ATOM 0 HB2 LYS P 9 -15.769 2.493 -2.872 1.00 0.00 H new ATOM 0 HB3 LYS P 9 -16.897 3.376 -1.863 1.00 0.00 H new ATOM 0 HG2 LYS P 9 -18.468 3.588 -3.818 1.00 0.00 H new ATOM 0 HG3 LYS P 9 -17.343 2.684 -4.813 1.00 0.00 H new ATOM 0 HD2 LYS P 9 -17.510 0.740 -3.218 1.00 0.00 H new ATOM 0 HD3 LYS P 9 -18.658 1.644 -2.249 1.00 0.00 H new ATOM 0 HE2 LYS P 9 -19.888 0.154 -3.782 1.00 0.00 H new ATOM 0 HE3 LYS P 9 -20.190 1.820 -4.233 1.00 0.00 H new ATOM 0 HZ1 LYS P 9 -19.517 0.142 -6.054 1.00 0.00 H new ATOM 0 HZ2 LYS P 9 -18.791 1.677 -6.069 1.00 0.00 H new ATOM 0 HZ3 LYS P 9 -17.938 0.339 -5.463 1.00 0.00 H new TER 1094 LYS P 9 HETATM 1095 ZN ZN A 201 5.315 -1.257 -0.484 1.00 12.50 ZN HETATM 1096 ZN ZN A 401 -2.900 4.845 -5.870 1.00 12.50 ZN