USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 444 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 42 CYS SG : rot 157:sc= -67.9! USER MOD Set 1.2: A 44 ASN : amide:sc= -12.4! C(o=-2.4e+02!,f=-4.1e+02!) USER MOD Set 1.3: A 47 CYS SG : rot -102:sc= -47.8! USER MOD Set 1.4: A 69 CYS SG : rot 169:sc= -63.3! USER MOD Set 1.5: A 73 CYS SG : rot -153:sc= -47.1! USER MOD Set 2.1: A 33 ASN : amide:sc= -4.71! K(o=-31!,f=-26) USER MOD Set 2.2: A 36 TYR OH : rot -130:sc= -0.475 USER MOD Set 2.3: A 39 MET CE :methyl 135:sc= -8.01! (180deg=-5.02) USER MOD Set 2.4: A 53 HIS : no HD1:sc= -17.5! C(o=-31!,f=-28!) USER MOD Set 3.1: A 29 CYS SG : rot -117:sc= -39.4! USER MOD Set 3.2: A 31 CYS SG : rot 70:sc= -39.9! USER MOD Set 3.3: A 56 CYS SG : rot -117:sc= -40.9! 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 USER MOD Single : A 35 SER OG : rot 180:sc= -0.515 USER MOD Single : A 54 TYR OH : rot 48:sc= 0.788 USER MOD Single : A 60 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0662) USER MOD Single : A 61 GLN : amide:sc= -1.27! K(o=-1.3!,f=-0.0072) USER MOD Single : A 64 LYS NZ :NH3+ -161:sc= -0.178 (180deg=-0.928) 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= -0.0894 USER MOD Single : A 71 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0285) USER MOD Single : A 74 LYS NZ :NH3+ -123:sc= 0.258 (180deg=-0.105) USER MOD Single : A 78 ASN : amide:sc= 0 K(o=0,f=0.85) USER MOD Single : A 79 GLN : amide:sc= 1.18 K(o=1.2,f=0) USER MOD Single : A 81 SER OG : rot 180:sc= 0 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 24 -7.268 16.282 -0.834 1.00 25.00 N ATOM 2 CA GLN A 24 -8.064 15.058 -0.809 1.00 25.00 C ATOM 3 C GLN A 24 -8.156 14.462 -2.211 1.00 25.00 C ATOM 4 O GLN A 24 -8.319 15.194 -3.189 1.00 25.00 O ATOM 5 CB GLN A 24 -9.466 15.379 -0.291 1.00 50.00 C ATOM 6 CG GLN A 24 -10.209 14.079 0.018 1.00 50.00 C ATOM 7 CD GLN A 24 -11.546 14.393 0.675 1.00 50.00 C ATOM 8 OE1 GLN A 24 -12.410 15.019 0.060 1.00 50.00 O ATOM 9 NE2 GLN A 24 -11.764 13.996 1.896 1.00 50.00 N ATOM 0 HA GLN A 24 -7.587 14.332 -0.150 1.00 25.00 H new ATOM 0 HB2 GLN A 24 -9.401 15.995 0.606 1.00 50.00 H new ATOM 0 HB3 GLN A 24 -10.016 15.956 -1.034 1.00 50.00 H new ATOM 0 HG2 GLN A 24 -10.368 13.513 -0.900 1.00 50.00 H new ATOM 0 HG3 GLN A 24 -9.607 13.453 0.677 1.00 50.00 H new ATOM 0 HE21 GLN A 24 -11.044 13.478 2.400 1.00 50.00 H new ATOM 0 HE22 GLN A 24 -12.654 14.203 2.348 1.00 50.00 H new ATOM 18 N GLU A 25 -8.039 13.138 -2.310 1.00 50.00 N ATOM 19 CA GLU A 25 -8.100 12.474 -3.614 1.00 50.00 C ATOM 20 C GLU A 25 -9.016 11.257 -3.581 1.00 50.00 C ATOM 21 O GLU A 25 -9.254 10.675 -2.521 1.00 50.00 O ATOM 22 CB GLU A 25 -6.694 12.030 -4.029 1.00 50.00 C ATOM 23 CG GLU A 25 -5.775 13.251 -4.168 1.00 50.00 C ATOM 24 CD GLU A 25 -4.389 12.819 -4.654 1.00 50.00 C ATOM 25 OE1 GLU A 25 -4.077 11.642 -4.547 1.00 50.00 O ATOM 26 OE2 GLU A 25 -3.655 13.675 -5.120 1.00 50.00 O ATOM 0 H GLU A 25 -7.903 12.511 -1.517 1.00 50.00 H new ATOM 0 HA GLU A 25 -8.502 13.187 -4.334 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -6.288 11.342 -3.288 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -6.739 11.490 -4.974 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.209 13.963 -4.870 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -5.689 13.761 -3.209 1.00 50.00 H new ATOM 33 N GLU A 26 -9.504 10.867 -4.762 1.00 12.50 N ATOM 34 CA GLU A 26 -10.370 9.699 -4.877 1.00 12.50 C ATOM 35 C GLU A 26 -9.681 8.637 -5.738 1.00 12.50 C ATOM 36 O GLU A 26 -10.327 7.880 -6.464 1.00 12.50 O ATOM 37 CB GLU A 26 -11.746 10.086 -5.448 1.00 12.50 C ATOM 38 CG GLU A 26 -12.827 9.187 -4.827 1.00 12.50 C ATOM 39 CD GLU A 26 -14.227 9.691 -5.189 1.00 50.00 C ATOM 40 OE1 GLU A 26 -14.370 10.877 -5.450 1.00 50.00 O ATOM 41 OE2 GLU A 26 -15.139 8.881 -5.192 1.00 50.00 O ATOM 0 H GLU A 26 -9.314 11.342 -5.644 1.00 12.50 H new ATOM 0 HA GLU A 26 -10.544 9.283 -3.885 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -11.960 11.133 -5.233 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -11.746 9.977 -6.533 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -12.702 8.163 -5.180 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -12.712 9.167 -3.743 1.00 12.50 H new ATOM 48 N VAL A 27 -8.353 8.586 -5.603 1.00 12.50 N ATOM 49 CA VAL A 27 -7.509 7.620 -6.305 1.00 12.50 C ATOM 50 C VAL A 27 -6.197 7.484 -5.536 1.00 12.50 C ATOM 51 O VAL A 27 -5.744 8.455 -4.930 1.00 12.50 O ATOM 52 CB VAL A 27 -7.240 8.078 -7.739 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.143 7.211 -8.363 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.521 7.935 -8.559 1.00 16.66 C ATOM 0 H VAL A 27 -7.831 9.220 -4.998 1.00 12.50 H new ATOM 0 HA VAL A 27 -8.016 6.656 -6.356 1.00 12.50 H new ATOM 0 HB VAL A 27 -6.917 9.119 -7.732 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -5.955 7.541 -9.385 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.228 7.304 -7.777 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.463 6.169 -8.372 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.336 8.260 -9.583 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -8.837 6.892 -8.561 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.305 8.551 -8.119 1.00 16.66 H new ATOM 64 N TYR A 28 -5.603 6.284 -5.523 1.00 12.50 N ATOM 65 CA TYR A 28 -4.364 6.091 -4.763 1.00 12.50 C ATOM 66 C TYR A 28 -3.356 5.141 -5.432 1.00 12.50 C ATOM 67 O TYR A 28 -2.331 5.589 -5.950 1.00 12.50 O ATOM 68 CB TYR A 28 -4.714 5.536 -3.383 1.00 12.50 C ATOM 69 CG TYR A 28 -5.216 6.634 -2.467 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.617 7.903 -2.471 1.00 12.50 C ATOM 71 CD2 TYR A 28 -6.280 6.370 -1.599 1.00 12.50 C ATOM 72 CE1 TYR A 28 -5.088 8.902 -1.611 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.748 7.369 -0.737 1.00 12.50 C ATOM 74 CZ TYR A 28 -6.153 8.635 -0.746 1.00 12.50 C ATOM 75 OH TYR A 28 -6.612 9.619 0.104 1.00 12.50 O ATOM 0 H TYR A 28 -5.946 5.458 -6.013 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.883 7.067 -4.705 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.476 4.763 -3.481 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.835 5.064 -2.943 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.793 8.109 -3.138 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.742 5.394 -1.594 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.628 9.879 -1.616 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.568 7.162 -0.065 1.00 12.50 H new ATOM 0 HH TYR A 28 -7.357 9.270 0.637 1.00 12.50 H new ATOM 85 N CYS A 29 -3.625 3.832 -5.359 1.00 12.50 N ATOM 86 CA CYS A 29 -2.711 2.811 -5.902 1.00 12.50 C ATOM 87 C CYS A 29 -2.442 2.969 -7.400 1.00 12.50 C ATOM 88 O CYS A 29 -1.904 2.057 -8.031 1.00 12.50 O ATOM 89 CB CYS A 29 -3.277 1.406 -5.632 1.00 12.50 C ATOM 90 SG CYS A 29 -3.951 0.671 -7.174 1.00 12.50 S ATOM 0 H CYS A 29 -4.468 3.451 -4.929 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.758 2.949 -5.391 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.494 0.764 -5.229 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -4.061 1.463 -4.877 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.227 0.466 -7.035 1.00 12.50 H new ATOM 95 N PHE A 30 -2.809 4.111 -7.967 1.00 12.50 N ATOM 96 CA PHE A 30 -2.598 4.351 -9.388 1.00 12.50 C ATOM 97 C PHE A 30 -3.530 3.464 -10.208 1.00 12.50 C ATOM 98 O PHE A 30 -3.662 3.640 -11.419 1.00 12.50 O ATOM 99 CB PHE A 30 -1.129 4.089 -9.769 1.00 16.66 C ATOM 100 CG PHE A 30 -0.819 4.744 -11.100 1.00 16.66 C ATOM 101 CD1 PHE A 30 -0.573 6.122 -11.163 1.00 16.66 C ATOM 102 CD2 PHE A 30 -0.771 3.971 -12.268 1.00 16.66 C ATOM 103 CE1 PHE A 30 -0.278 6.727 -12.392 1.00 50.00 C ATOM 104 CE2 PHE A 30 -0.478 4.577 -13.496 1.00 50.00 C ATOM 105 CZ PHE A 30 -0.229 5.953 -13.557 1.00 50.00 C ATOM 0 H PHE A 30 -3.252 4.882 -7.467 1.00 12.50 H new ATOM 0 HA PHE A 30 -2.824 5.395 -9.605 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.468 4.483 -8.997 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -0.945 3.016 -9.830 1.00 16.66 H new ATOM 0 HD1 PHE A 30 -0.611 6.718 -10.263 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -0.960 2.909 -12.221 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -0.089 7.789 -12.440 1.00 50.00 H new ATOM 0 HE2 PHE A 30 -0.444 3.982 -14.397 1.00 50.00 H new ATOM 0 HZ PHE A 30 0.001 6.418 -14.504 1.00 50.00 H new ATOM 115 N CYS A 31 -4.198 2.524 -9.534 1.00 12.50 N ATOM 116 CA CYS A 31 -5.135 1.638 -10.212 1.00 12.50 C ATOM 117 C CYS A 31 -6.377 2.432 -10.638 1.00 12.50 C ATOM 118 O CYS A 31 -7.383 1.860 -11.058 1.00 12.50 O ATOM 119 CB CYS A 31 -5.528 0.461 -9.304 1.00 12.50 C ATOM 120 SG CYS A 31 -4.445 0.399 -7.826 1.00 12.50 S ATOM 0 H CYS A 31 -4.106 2.361 -8.531 1.00 12.50 H new ATOM 0 HA CYS A 31 -4.654 1.227 -11.100 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.568 0.564 -8.995 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -5.451 -0.475 -9.858 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.713 1.406 -7.049 1.00 12.50 H new ATOM 125 N ARG A 32 -6.268 3.766 -10.534 1.00 12.50 N ATOM 126 CA ARG A 32 -7.345 4.683 -10.918 1.00 12.50 C ATOM 127 C ARG A 32 -8.569 4.536 -10.017 1.00 12.50 C ATOM 128 O ARG A 32 -9.704 4.673 -10.465 1.00 12.50 O ATOM 129 CB ARG A 32 -7.731 4.469 -12.384 1.00 12.50 C ATOM 130 CG ARG A 32 -6.599 4.984 -13.286 1.00 12.50 C ATOM 131 CD ARG A 32 -7.068 5.029 -14.741 1.00 50.00 C ATOM 132 NE ARG A 32 -8.063 6.084 -14.926 1.00 50.00 N ATOM 133 CZ ARG A 32 -7.722 7.373 -14.986 1.00 50.00 C ATOM 134 NH1 ARG A 32 -6.471 7.739 -14.871 1.00 50.00 N ATOM 135 NH2 ARG A 32 -8.650 8.275 -15.155 1.00 50.00 N ATOM 0 H ARG A 32 -5.433 4.235 -10.182 1.00 12.50 H new ATOM 0 HA ARG A 32 -6.969 5.699 -10.794 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -7.911 3.411 -12.574 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -8.659 4.995 -12.609 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -6.290 5.979 -12.964 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -5.728 4.335 -13.196 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -6.217 5.205 -15.398 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -7.494 4.066 -15.022 1.00 50.00 H new ATOM 0 HE ARG A 32 -9.046 5.828 -15.012 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -5.745 7.036 -14.734 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -6.222 8.727 -14.918 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -9.626 7.992 -15.240 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -8.399 9.262 -15.202 1.00 50.00 H new ATOM 149 N ASN A 33 -8.326 4.295 -8.735 1.00 12.50 N ATOM 150 CA ASN A 33 -9.414 4.175 -7.766 1.00 12.50 C ATOM 151 C ASN A 33 -8.897 4.482 -6.362 1.00 12.50 C ATOM 152 O ASN A 33 -7.691 4.459 -6.126 1.00 12.50 O ATOM 153 CB ASN A 33 -10.048 2.780 -7.810 1.00 12.50 C ATOM 154 CG ASN A 33 -8.988 1.688 -7.749 1.00 12.50 C ATOM 155 OD1 ASN A 33 -9.131 0.650 -8.394 1.00 50.00 O ATOM 156 ND2 ASN A 33 -7.938 1.852 -7.006 1.00 50.00 N ATOM 0 H ASN A 33 -7.392 4.179 -8.341 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.186 4.898 -8.029 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.739 2.666 -6.975 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -10.632 2.672 -8.724 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -7.229 1.120 -6.956 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -7.821 2.713 -6.472 1.00 50.00 H new ATOM 163 N VAL A 34 -9.803 4.813 -5.439 1.00 12.50 N ATOM 164 CA VAL A 34 -9.380 5.167 -4.078 1.00 12.50 C ATOM 165 C VAL A 34 -9.681 4.089 -3.045 1.00 12.50 C ATOM 166 O VAL A 34 -9.968 2.940 -3.375 1.00 12.50 O ATOM 167 CB VAL A 34 -10.041 6.481 -3.645 1.00 12.50 C ATOM 168 CG1 VAL A 34 -11.263 6.221 -2.758 1.00 12.50 C ATOM 169 CG2 VAL A 34 -9.011 7.307 -2.881 1.00 12.50 C ATOM 0 H VAL A 34 -10.810 4.844 -5.600 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.296 5.276 -4.118 1.00 12.50 H new ATOM 0 HB VAL A 34 -10.383 7.019 -4.529 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -11.710 7.171 -2.467 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.994 5.630 -3.310 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -10.955 5.676 -1.865 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -9.462 8.247 -2.564 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -8.676 6.751 -2.005 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -8.158 7.514 -3.528 1.00 12.50 H new ATOM 179 N SER A 35 -9.596 4.506 -1.782 1.00 12.50 N ATOM 180 CA SER A 35 -9.841 3.637 -0.637 1.00 12.50 C ATOM 181 C SER A 35 -11.286 3.143 -0.606 1.00 12.50 C ATOM 182 O SER A 35 -12.126 3.748 0.053 1.00 12.50 O ATOM 183 CB SER A 35 -9.550 4.427 0.652 1.00 12.50 C ATOM 184 OG SER A 35 -9.545 3.544 1.767 1.00 12.50 O ATOM 0 H SER A 35 -9.353 5.463 -1.526 1.00 12.50 H new ATOM 0 HA SER A 35 -9.189 2.767 -0.717 1.00 12.50 H new ATOM 0 HB2 SER A 35 -8.587 4.931 0.571 1.00 12.50 H new ATOM 0 HB3 SER A 35 -10.304 5.201 0.793 1.00 12.50 H new ATOM 0 HG SER A 35 -9.358 4.051 2.585 1.00 12.50 H new ATOM 190 N TYR A 36 -11.573 2.029 -1.294 1.00 12.50 N ATOM 191 CA TYR A 36 -12.932 1.477 -1.277 1.00 12.50 C ATOM 192 C TYR A 36 -13.238 0.967 0.126 1.00 12.50 C ATOM 193 O TYR A 36 -14.391 0.918 0.548 1.00 12.50 O ATOM 194 CB TYR A 36 -13.116 0.326 -2.284 1.00 12.50 C ATOM 195 CG TYR A 36 -11.846 0.065 -3.056 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.488 0.899 -4.119 1.00 12.50 C ATOM 197 CD2 TYR A 36 -11.032 -1.020 -2.711 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.312 0.648 -4.838 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.858 -1.273 -3.433 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.497 -0.436 -4.495 1.00 12.50 C ATOM 201 OH TYR A 36 -8.340 -0.682 -5.206 1.00 12.50 O ATOM 0 H TYR A 36 -10.901 1.505 -1.855 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.617 2.274 -1.566 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -13.415 -0.579 -1.755 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.921 0.571 -2.977 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.117 1.736 -4.386 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -11.309 -1.662 -1.888 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.034 1.293 -5.659 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.232 -2.113 -3.170 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.315 -1.624 -5.475 1.00 12.50 H new ATOM 211 N GLY A 37 -12.180 0.598 0.843 1.00 16.66 N ATOM 212 CA GLY A 37 -12.313 0.099 2.206 1.00 16.66 C ATOM 213 C GLY A 37 -10.942 -0.203 2.793 1.00 16.66 C ATOM 214 O GLY A 37 -10.296 0.675 3.366 1.00 16.66 O ATOM 0 H GLY A 37 -11.220 0.636 0.501 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.826 0.837 2.823 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.926 -0.802 2.213 1.00 16.66 H new ATOM 218 N PRO A 38 -10.484 -1.422 2.647 1.00 12.50 N ATOM 219 CA PRO A 38 -9.149 -1.847 3.161 1.00 12.50 C ATOM 220 C PRO A 38 -8.011 -1.182 2.387 1.00 12.50 C ATOM 221 O PRO A 38 -7.871 -1.389 1.180 1.00 12.50 O ATOM 222 CB PRO A 38 -9.136 -3.360 2.950 1.00 50.00 C ATOM 223 CG PRO A 38 -10.158 -3.642 1.899 1.00 50.00 C ATOM 224 CD PRO A 38 -11.195 -2.525 1.978 1.00 50.00 C ATOM 0 HA PRO A 38 -9.000 -1.562 4.202 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.150 -3.701 2.635 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -9.374 -3.884 3.875 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.698 -3.673 0.911 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.624 -4.614 2.064 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.542 -2.233 0.987 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -12.073 -2.835 2.545 1.00 50.00 H new ATOM 232 N MET A 39 -7.217 -0.369 3.079 1.00 12.50 N ATOM 233 CA MET A 39 -6.114 0.336 2.429 1.00 12.50 C ATOM 234 C MET A 39 -4.827 0.268 3.250 1.00 12.50 C ATOM 235 O MET A 39 -4.824 -0.187 4.394 1.00 12.50 O ATOM 236 CB MET A 39 -6.510 1.797 2.223 1.00 12.50 C ATOM 237 CG MET A 39 -7.146 1.964 0.844 1.00 12.50 C ATOM 238 SD MET A 39 -6.782 3.620 0.223 1.00 12.50 S ATOM 239 CE MET A 39 -5.253 3.194 -0.639 1.00 12.50 C ATOM 0 H MET A 39 -7.314 -0.183 4.077 1.00 12.50 H new ATOM 0 HA MET A 39 -5.920 -0.149 1.472 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.211 2.108 2.998 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.633 2.438 2.311 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.759 1.211 0.157 1.00 12.50 H new ATOM 0 HG3 MET A 39 -8.224 1.814 0.906 1.00 12.50 H new ATOM 0 HE1 MET A 39 -5.250 3.657 -1.626 1.00 12.50 H new ATOM 0 HE2 MET A 39 -4.399 3.556 -0.066 1.00 12.50 H new ATOM 0 HE3 MET A 39 -5.185 2.111 -0.746 1.00 12.50 H new ATOM 249 N VAL A 40 -3.736 0.732 2.642 1.00 12.50 N ATOM 250 CA VAL A 40 -2.431 0.734 3.297 1.00 12.50 C ATOM 251 C VAL A 40 -1.483 1.689 2.577 1.00 12.50 C ATOM 252 O VAL A 40 -1.477 1.761 1.347 1.00 12.50 O ATOM 253 CB VAL A 40 -1.839 -0.681 3.292 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.591 -1.127 1.846 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.514 -0.695 4.070 1.00 12.50 C ATOM 0 H VAL A 40 -3.731 1.112 1.695 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.557 1.067 4.327 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.541 -1.366 3.769 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -1.170 -2.133 1.842 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.533 -1.126 1.298 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.893 -0.440 1.368 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -0.099 -1.703 4.063 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.191 -0.009 3.601 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.693 -0.384 5.099 1.00 12.50 H new ATOM 265 N ALA A 41 -0.684 2.420 3.346 1.00 12.50 N ATOM 266 CA ALA A 41 0.263 3.368 2.767 1.00 12.50 C ATOM 267 C ALA A 41 1.623 2.705 2.541 1.00 12.50 C ATOM 268 O ALA A 41 2.024 1.825 3.302 1.00 12.50 O ATOM 269 CB ALA A 41 0.423 4.571 3.701 1.00 50.00 C ATOM 0 H ALA A 41 -0.672 2.376 4.365 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.124 3.701 1.804 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.130 5.277 3.267 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.542 5.060 3.834 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.795 4.234 4.668 1.00 50.00 H new ATOM 275 N CYS A 42 2.325 3.135 1.488 1.00 12.50 N ATOM 276 CA CYS A 42 3.644 2.581 1.168 1.00 12.50 C ATOM 277 C CYS A 42 4.587 2.733 2.363 1.00 12.50 C ATOM 278 O CYS A 42 5.153 3.806 2.585 1.00 12.50 O ATOM 279 CB CYS A 42 4.243 3.302 -0.056 1.00 12.50 C ATOM 280 SG CYS A 42 5.258 2.098 -1.071 1.00 12.50 S ATOM 0 H CYS A 42 2.005 3.860 0.846 1.00 12.50 H new ATOM 0 HA CYS A 42 3.526 1.522 0.938 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.445 3.724 -0.667 1.00 12.50 H new ATOM 0 HB3 CYS A 42 4.868 4.133 0.270 1.00 12.50 H new ATOM 0 HG CYS A 42 5.356 2.534 -2.292 1.00 12.50 H new ATOM 285 N ASP A 43 4.752 1.653 3.130 1.00 12.50 N ATOM 286 CA ASP A 43 5.628 1.676 4.302 1.00 12.50 C ATOM 287 C ASP A 43 7.092 1.598 3.869 1.00 12.50 C ATOM 288 O ASP A 43 7.885 0.859 4.454 1.00 12.50 O ATOM 289 CB ASP A 43 5.300 0.497 5.228 1.00 12.50 C ATOM 290 CG ASP A 43 3.851 0.581 5.715 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.440 1.655 6.126 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.175 -0.433 5.677 1.00 12.50 O ATOM 0 H ASP A 43 4.294 0.757 2.962 1.00 12.50 H new ATOM 0 HA ASP A 43 5.465 2.610 4.840 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.458 -0.443 4.699 1.00 12.50 H new ATOM 0 HB3 ASP A 43 5.977 0.499 6.082 1.00 12.50 H new ATOM 297 N ASN A 44 7.431 2.361 2.832 1.00 12.50 N ATOM 298 CA ASN A 44 8.791 2.373 2.303 1.00 12.50 C ATOM 299 C ASN A 44 9.336 3.803 2.248 1.00 12.50 C ATOM 300 O ASN A 44 8.680 4.700 1.721 1.00 12.50 O ATOM 301 CB ASN A 44 8.781 1.757 0.895 1.00 12.50 C ATOM 302 CG ASN A 44 9.958 2.256 0.051 1.00 12.50 C ATOM 303 OD1 ASN A 44 11.023 2.568 0.581 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.829 2.338 -1.245 1.00 12.50 N ATOM 0 H ASN A 44 6.783 2.978 2.343 1.00 12.50 H new ATOM 0 HA ASN A 44 9.438 1.790 2.958 1.00 12.50 H new ATOM 0 HB2 ASN A 44 8.823 0.671 0.973 1.00 12.50 H new ATOM 0 HB3 ASN A 44 7.844 2.005 0.396 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.610 2.660 -1.816 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.947 2.080 -1.687 1.00 12.50 H new ATOM 311 N PRO A 45 10.528 4.018 2.767 1.00 12.50 N ATOM 312 CA PRO A 45 11.186 5.361 2.765 1.00 12.50 C ATOM 313 C PRO A 45 11.004 6.080 1.428 1.00 12.50 C ATOM 314 O PRO A 45 10.913 7.308 1.378 1.00 12.50 O ATOM 315 CB PRO A 45 12.656 5.031 3.024 1.00 25.00 C ATOM 316 CG PRO A 45 12.639 3.766 3.817 1.00 25.00 C ATOM 317 CD PRO A 45 11.374 3.003 3.415 1.00 25.00 C ATOM 0 HA PRO A 45 10.762 6.039 3.506 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.201 4.902 2.089 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.149 5.833 3.573 1.00 25.00 H new ATOM 0 HG2 PRO A 45 13.529 3.171 3.613 1.00 25.00 H new ATOM 0 HG3 PRO A 45 12.637 3.981 4.886 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.603 2.183 2.735 1.00 25.00 H new ATOM 0 HD3 PRO A 45 10.879 2.568 4.283 1.00 25.00 H new ATOM 325 N ALA A 46 10.923 5.298 0.353 1.00 12.50 N ATOM 326 CA ALA A 46 10.716 5.847 -0.981 1.00 12.50 C ATOM 327 C ALA A 46 9.241 5.698 -1.354 1.00 12.50 C ATOM 328 O ALA A 46 8.418 6.526 -0.963 1.00 12.50 O ATOM 329 CB ALA A 46 11.601 5.118 -1.996 1.00 50.00 C ATOM 0 H ALA A 46 10.998 4.281 0.382 1.00 12.50 H new ATOM 0 HA ALA A 46 10.988 6.902 -0.990 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.437 5.537 -2.989 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.648 5.239 -1.719 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.348 4.058 -2.004 1.00 50.00 H new ATOM 335 N CYS A 47 8.908 4.628 -2.086 1.00 12.50 N ATOM 336 CA CYS A 47 7.518 4.369 -2.479 1.00 12.50 C ATOM 337 C CYS A 47 6.915 5.603 -3.176 1.00 12.50 C ATOM 338 O CYS A 47 6.482 6.548 -2.514 1.00 12.50 O ATOM 339 CB CYS A 47 6.694 4.029 -1.226 1.00 12.50 C ATOM 340 SG CYS A 47 6.133 2.267 -1.234 1.00 12.50 S ATOM 0 H CYS A 47 9.577 3.932 -2.416 1.00 12.50 H new ATOM 0 HA CYS A 47 7.496 3.532 -3.176 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.293 4.216 -0.335 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.827 4.687 -1.171 1.00 12.50 H new ATOM 0 HG CYS A 47 4.880 2.212 -1.576 1.00 12.50 H new ATOM 345 N PRO A 48 6.890 5.612 -4.491 1.00 12.50 N ATOM 346 CA PRO A 48 6.343 6.750 -5.300 1.00 12.50 C ATOM 347 C PRO A 48 5.069 7.364 -4.711 1.00 12.50 C ATOM 348 O PRO A 48 4.874 8.577 -4.784 1.00 12.50 O ATOM 349 CB PRO A 48 6.072 6.107 -6.660 1.00 25.00 C ATOM 350 CG PRO A 48 7.096 5.027 -6.781 1.00 25.00 C ATOM 351 CD PRO A 48 7.383 4.530 -5.359 1.00 25.00 C ATOM 0 HA PRO A 48 7.037 7.589 -5.337 1.00 12.50 H new ATOM 0 HB2 PRO A 48 5.061 5.702 -6.712 1.00 25.00 H new ATOM 0 HB3 PRO A 48 6.166 6.834 -7.467 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.729 4.214 -7.408 1.00 25.00 H new ATOM 0 HG3 PRO A 48 8.004 5.406 -7.249 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.870 3.590 -5.154 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.447 4.351 -5.207 1.00 25.00 H new ATOM 359 N PHE A 49 4.212 6.528 -4.128 1.00 12.50 N ATOM 360 CA PHE A 49 2.970 7.015 -3.526 1.00 12.50 C ATOM 361 C PHE A 49 2.898 6.573 -2.064 1.00 12.50 C ATOM 362 O PHE A 49 3.810 5.913 -1.572 1.00 12.50 O ATOM 363 CB PHE A 49 1.764 6.482 -4.308 1.00 50.00 C ATOM 364 CG PHE A 49 1.341 7.498 -5.344 1.00 50.00 C ATOM 365 CD1 PHE A 49 1.942 7.499 -6.609 1.00 50.00 C ATOM 366 CD2 PHE A 49 0.346 8.436 -5.042 1.00 50.00 C ATOM 367 CE1 PHE A 49 1.548 8.436 -7.572 1.00 50.00 C ATOM 368 CE2 PHE A 49 -0.049 9.371 -6.005 1.00 50.00 C ATOM 369 CZ PHE A 49 0.551 9.372 -7.269 1.00 50.00 C ATOM 0 H PHE A 49 4.351 5.520 -4.059 1.00 12.50 H new ATOM 0 HA PHE A 49 2.953 8.104 -3.565 1.00 12.50 H new ATOM 0 HB2 PHE A 49 2.020 5.539 -4.792 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.938 6.277 -3.627 1.00 50.00 H new ATOM 0 HD1 PHE A 49 2.710 6.776 -6.842 1.00 50.00 H new ATOM 0 HD2 PHE A 49 -0.116 8.438 -4.066 1.00 50.00 H new ATOM 0 HE1 PHE A 49 2.012 8.437 -8.547 1.00 50.00 H new ATOM 0 HE2 PHE A 49 -0.818 10.093 -5.772 1.00 50.00 H new ATOM 0 HZ PHE A 49 0.245 10.095 -8.011 1.00 50.00 H new ATOM 379 N GLU A 50 1.822 6.944 -1.368 1.00 12.50 N ATOM 380 CA GLU A 50 1.677 6.572 0.042 1.00 12.50 C ATOM 381 C GLU A 50 0.258 6.090 0.343 1.00 12.50 C ATOM 382 O GLU A 50 -0.227 6.217 1.468 1.00 12.50 O ATOM 383 CB GLU A 50 2.031 7.764 0.942 1.00 12.50 C ATOM 384 CG GLU A 50 3.554 7.891 1.038 1.00 12.50 C ATOM 385 CD GLU A 50 3.941 8.720 2.262 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.633 9.901 2.274 1.00 12.50 O ATOM 387 OE2 GLU A 50 4.540 8.162 3.167 1.00 12.50 O ATOM 0 H GLU A 50 1.050 7.492 -1.748 1.00 12.50 H new ATOM 0 HA GLU A 50 2.364 5.751 0.247 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.603 8.681 0.536 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.603 7.625 1.935 1.00 12.50 H new ATOM 0 HG2 GLU A 50 4.005 6.901 1.104 1.00 12.50 H new ATOM 0 HG3 GLU A 50 3.944 8.360 0.135 1.00 12.50 H new ATOM 394 N TRP A 51 -0.396 5.526 -0.669 1.00 12.50 N ATOM 395 CA TRP A 51 -1.755 5.012 -0.514 1.00 12.50 C ATOM 396 C TRP A 51 -2.026 3.932 -1.560 1.00 12.50 C ATOM 397 O TRP A 51 -1.946 4.187 -2.764 1.00 12.50 O ATOM 398 CB TRP A 51 -2.775 6.142 -0.683 1.00 12.50 C ATOM 399 CG TRP A 51 -2.800 7.018 0.533 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.251 8.253 0.610 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.407 6.759 1.833 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.478 8.766 1.875 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.185 7.882 2.665 1.00 12.50 C ATOM 404 CE3 TRP A 51 -4.117 5.669 2.368 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.653 7.923 3.980 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.589 5.707 3.691 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.359 6.833 4.494 1.00 12.50 C ATOM 0 H TRP A 51 -0.007 5.413 -1.605 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.851 4.588 0.485 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.524 6.737 -1.561 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.766 5.722 -0.855 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -1.722 8.756 -0.186 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.162 9.685 2.186 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -4.301 4.797 1.758 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.470 8.792 4.595 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -5.132 4.864 4.092 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.727 6.858 5.509 1.00 12.50 H new ATOM 418 N PHE A 52 -2.331 2.722 -1.097 1.00 12.50 N ATOM 419 CA PHE A 52 -2.601 1.605 -1.997 1.00 12.50 C ATOM 420 C PHE A 52 -3.652 0.691 -1.378 1.00 12.50 C ATOM 421 O PHE A 52 -3.643 0.451 -0.172 1.00 12.50 O ATOM 422 CB PHE A 52 -1.311 0.814 -2.269 1.00 12.50 C ATOM 423 CG PHE A 52 -0.206 1.765 -2.672 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.301 2.673 -1.739 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.306 1.747 -3.979 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.313 3.561 -2.102 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.325 2.637 -4.340 1.00 12.50 C ATOM 428 CZ PHE A 52 1.828 3.543 -3.399 1.00 12.50 C ATOM 0 H PHE A 52 -2.397 2.491 -0.106 1.00 12.50 H new ATOM 0 HA PHE A 52 -2.975 1.995 -2.943 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.019 0.258 -1.378 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.481 0.083 -3.059 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.092 2.687 -0.733 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.085 1.049 -4.704 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.699 4.264 -1.378 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.723 2.624 -5.344 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.615 4.228 -3.677 1.00 12.50 H new ATOM 438 N HIS A 53 -4.569 0.203 -2.206 1.00 12.50 N ATOM 439 CA HIS A 53 -5.638 -0.665 -1.722 1.00 12.50 C ATOM 440 C HIS A 53 -5.248 -2.125 -1.829 1.00 12.50 C ATOM 441 O HIS A 53 -4.210 -2.463 -2.394 1.00 12.50 O ATOM 442 CB HIS A 53 -6.918 -0.429 -2.521 1.00 12.50 C ATOM 443 CG HIS A 53 -6.876 0.939 -3.134 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.289 1.165 -4.358 1.00 12.50 N ATOM 445 CD2 HIS A 53 -7.318 2.160 -2.699 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.385 2.478 -4.621 1.00 12.50 C ATOM 447 NE2 HIS A 53 -7.006 3.134 -3.640 1.00 12.50 N ATOM 0 H HIS A 53 -4.595 0.391 -3.208 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.810 -0.422 -0.673 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -7.019 -1.186 -3.299 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.788 -0.522 -1.871 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -7.831 2.339 -1.766 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -6.006 2.946 -5.517 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -7.208 4.133 -3.591 1.00 12.50 H new ATOM 456 N TYR A 54 -6.099 -2.985 -1.284 1.00 12.50 N ATOM 457 CA TYR A 54 -5.847 -4.415 -1.320 1.00 12.50 C ATOM 458 C TYR A 54 -6.355 -4.991 -2.634 1.00 12.50 C ATOM 459 O TYR A 54 -5.932 -6.067 -3.060 1.00 12.50 O ATOM 460 CB TYR A 54 -6.509 -5.092 -0.113 1.00 12.50 C ATOM 461 CG TYR A 54 -5.966 -4.502 1.182 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.973 -3.503 1.166 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.465 -4.953 2.408 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.497 -2.967 2.366 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.985 -4.415 3.606 1.00 12.50 C ATOM 466 CZ TYR A 54 -5.002 -3.420 3.586 1.00 50.00 C ATOM 467 OH TYR A 54 -4.531 -2.884 4.767 1.00 50.00 O ATOM 0 H TYR A 54 -6.964 -2.717 -0.815 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.775 -4.603 -1.261 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.590 -4.957 -0.158 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.321 -6.165 -0.140 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.579 -3.150 0.224 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -7.225 -5.720 2.430 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.736 -2.200 2.349 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.374 -4.769 4.549 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.535 -1.906 4.707 1.00 50.00 H new ATOM 477 N GLY A 55 -7.228 -4.233 -3.293 1.00 12.50 N ATOM 478 CA GLY A 55 -7.753 -4.629 -4.591 1.00 12.50 C ATOM 479 C GLY A 55 -6.721 -4.272 -5.655 1.00 12.50 C ATOM 480 O GLY A 55 -6.573 -4.969 -6.662 1.00 12.50 O ATOM 0 H GLY A 55 -7.585 -3.342 -2.947 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.959 -5.699 -4.606 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.696 -4.120 -4.791 1.00 12.50 H new ATOM 484 N CYS A 56 -5.994 -3.183 -5.391 1.00 12.50 N ATOM 485 CA CYS A 56 -4.940 -2.713 -6.288 1.00 12.50 C ATOM 486 C CYS A 56 -3.778 -3.697 -6.246 1.00 12.50 C ATOM 487 O CYS A 56 -3.255 -4.114 -7.278 1.00 12.50 O ATOM 488 CB CYS A 56 -4.449 -1.336 -5.815 1.00 12.50 C ATOM 489 SG CYS A 56 -4.406 -0.131 -7.194 1.00 12.50 S ATOM 0 H CYS A 56 -6.119 -2.609 -4.557 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.327 -2.637 -7.304 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.104 -0.966 -5.027 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.453 -1.432 -5.383 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.181 0.257 -7.393 1.00 12.50 H new ATOM 494 N VAL A 57 -3.377 -4.051 -5.025 1.00 12.50 N ATOM 495 CA VAL A 57 -2.268 -4.972 -4.814 1.00 12.50 C ATOM 496 C VAL A 57 -2.762 -6.367 -4.416 1.00 12.50 C ATOM 497 O VAL A 57 -3.764 -6.850 -4.940 1.00 12.50 O ATOM 498 CB VAL A 57 -1.353 -4.419 -3.717 1.00 12.50 C ATOM 499 CG1 VAL A 57 -0.895 -3.004 -4.078 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.119 -4.383 -2.395 1.00 12.50 C ATOM 0 H VAL A 57 -3.808 -3.710 -4.166 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.720 -5.065 -5.751 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.478 -5.062 -3.622 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.245 -2.620 -3.292 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.349 -3.028 -5.021 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.765 -2.355 -4.179 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.472 -3.990 -1.610 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -2.994 -3.742 -2.499 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.438 -5.392 -2.131 1.00 12.50 H new ATOM 510 N GLY A 58 -2.039 -7.003 -3.490 1.00 12.50 N ATOM 511 CA GLY A 58 -2.388 -8.336 -3.021 1.00 12.50 C ATOM 512 C GLY A 58 -2.053 -8.496 -1.537 1.00 12.50 C ATOM 513 O GLY A 58 -0.886 -8.601 -1.168 1.00 12.50 O ATOM 0 H GLY A 58 -1.206 -6.610 -3.052 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.451 -8.515 -3.180 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.849 -9.084 -3.603 1.00 12.50 H new ATOM 517 N LEU A 59 -3.090 -8.535 -0.697 1.00 12.50 N ATOM 518 CA LEU A 59 -2.922 -8.708 0.753 1.00 12.50 C ATOM 519 C LEU A 59 -4.270 -8.612 1.468 1.00 12.50 C ATOM 520 O LEU A 59 -5.313 -8.453 0.834 1.00 12.50 O ATOM 521 CB LEU A 59 -1.933 -7.692 1.390 1.00 12.50 C ATOM 522 CG LEU A 59 -1.953 -6.296 0.725 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.309 -5.981 0.098 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.661 -5.230 1.789 1.00 12.50 C ATOM 0 H LEU A 59 -4.061 -8.449 -0.996 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.493 -9.702 0.883 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.171 -7.583 2.448 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.923 -8.097 1.331 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.198 -6.294 -0.061 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.278 -4.991 -0.358 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.539 -6.725 -0.665 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.080 -6.002 0.868 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.673 -4.243 1.328 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.422 -5.276 2.568 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.680 -5.413 2.228 1.00 12.50 H new ATOM 536 N LYS A 60 -4.229 -8.723 2.795 1.00 12.50 N ATOM 537 CA LYS A 60 -5.439 -8.664 3.610 1.00 12.50 C ATOM 538 C LYS A 60 -5.127 -8.074 4.988 1.00 12.50 C ATOM 539 O LYS A 60 -4.336 -8.637 5.748 1.00 12.50 O ATOM 540 CB LYS A 60 -6.011 -10.076 3.768 1.00 50.00 C ATOM 541 CG LYS A 60 -7.361 -10.025 4.491 1.00 50.00 C ATOM 542 CD LYS A 60 -7.846 -11.453 4.763 1.00 50.00 C ATOM 543 CE LYS A 60 -9.245 -11.416 5.387 1.00 50.00 C ATOM 544 NZ LYS A 60 -9.153 -10.921 6.791 1.00 50.00 N ATOM 0 H LYS A 60 -3.369 -8.854 3.328 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.170 -8.024 3.116 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -6.133 -10.538 2.788 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -5.313 -10.698 4.329 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -7.264 -9.477 5.428 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -8.091 -9.490 3.884 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -7.867 -12.023 3.834 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.152 -11.961 5.433 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -9.897 -10.766 4.804 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -9.688 -12.412 5.370 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -10.077 -11.024 7.257 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -8.441 -11.475 7.309 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -8.876 -9.919 6.788 1.00 50.00 H new ATOM 558 N GLN A 61 -5.754 -6.938 5.297 1.00 12.50 N ATOM 559 CA GLN A 61 -5.548 -6.263 6.583 1.00 12.50 C ATOM 560 C GLN A 61 -4.086 -5.849 6.759 1.00 12.50 C ATOM 561 O GLN A 61 -3.638 -5.574 7.874 1.00 12.50 O ATOM 562 CB GLN A 61 -5.973 -7.173 7.746 1.00 25.00 C ATOM 563 CG GLN A 61 -6.492 -6.309 8.902 1.00 25.00 C ATOM 564 CD GLN A 61 -6.635 -7.140 10.176 1.00 50.00 C ATOM 565 OE1 GLN A 61 -7.012 -6.611 11.221 1.00 50.00 O ATOM 566 NE2 GLN A 61 -6.352 -8.416 10.154 1.00 50.00 N ATOM 0 H GLN A 61 -6.409 -6.464 4.675 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.167 -5.366 6.588 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -6.749 -7.865 7.417 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.128 -7.776 8.078 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -5.807 -5.479 9.078 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -7.456 -5.876 8.634 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -6.040 -8.854 9.288 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -6.444 -8.973 11.003 1.00 50.00 H new ATOM 575 N ALA A 62 -3.346 -5.807 5.649 1.00 12.50 N ATOM 576 CA ALA A 62 -1.935 -5.426 5.680 1.00 12.50 C ATOM 577 C ALA A 62 -1.156 -6.340 6.628 1.00 12.50 C ATOM 578 O ALA A 62 -1.073 -6.077 7.830 1.00 12.50 O ATOM 579 CB ALA A 62 -1.787 -3.960 6.119 1.00 50.00 C ATOM 0 H ALA A 62 -3.701 -6.032 4.720 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.526 -5.535 4.675 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.731 -3.691 6.137 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.314 -3.315 5.416 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.211 -3.834 7.115 1.00 50.00 H new ATOM 585 N PRO A 63 -0.596 -7.403 6.109 1.00 16.66 N ATOM 586 CA PRO A 63 0.189 -8.384 6.915 1.00 16.66 C ATOM 587 C PRO A 63 1.136 -7.711 7.913 1.00 16.66 C ATOM 588 O PRO A 63 1.868 -6.784 7.561 1.00 16.66 O ATOM 589 CB PRO A 63 0.978 -9.157 5.858 1.00 16.66 C ATOM 590 CG PRO A 63 0.142 -9.102 4.623 1.00 16.66 C ATOM 591 CD PRO A 63 -0.657 -7.797 4.689 1.00 16.66 C ATOM 0 HA PRO A 63 -0.457 -9.011 7.530 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.957 -8.707 5.691 1.00 16.66 H new ATOM 0 HB3 PRO A 63 1.150 -10.187 6.171 1.00 16.66 H new ATOM 0 HG2 PRO A 63 0.768 -9.128 3.731 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -0.526 -9.962 4.569 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.223 -7.032 4.045 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.686 -7.944 4.361 1.00 16.66 H new ATOM 599 N LYS A 64 1.112 -8.200 9.155 1.00 25.00 N ATOM 600 CA LYS A 64 1.967 -7.668 10.219 1.00 25.00 C ATOM 601 C LYS A 64 1.748 -6.167 10.410 1.00 25.00 C ATOM 602 O LYS A 64 2.621 -5.463 10.922 1.00 25.00 O ATOM 603 CB LYS A 64 3.440 -7.938 9.892 1.00 25.00 C ATOM 604 CG LYS A 64 3.674 -9.448 9.788 1.00 25.00 C ATOM 605 CD LYS A 64 5.169 -9.719 9.602 1.00 25.00 C ATOM 606 CE LYS A 64 5.409 -11.227 9.500 1.00 25.00 C ATOM 607 NZ LYS A 64 4.747 -11.917 10.642 1.00 25.00 N ATOM 0 H LYS A 64 0.507 -8.967 9.449 1.00 25.00 H new ATOM 0 HA LYS A 64 1.700 -8.172 11.148 1.00 25.00 H new ATOM 0 HB2 LYS A 64 3.710 -7.452 8.954 1.00 25.00 H new ATOM 0 HB3 LYS A 64 4.079 -7.513 10.666 1.00 25.00 H new ATOM 0 HG2 LYS A 64 3.312 -9.946 10.687 1.00 25.00 H new ATOM 0 HG3 LYS A 64 3.112 -9.857 8.949 1.00 25.00 H new ATOM 0 HD2 LYS A 64 5.530 -9.222 8.702 1.00 25.00 H new ATOM 0 HD3 LYS A 64 5.731 -9.307 10.441 1.00 25.00 H new ATOM 0 HE2 LYS A 64 5.016 -11.605 8.556 1.00 25.00 H new ATOM 0 HE3 LYS A 64 6.479 -11.436 9.506 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 5.160 -12.864 10.762 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 4.889 -11.364 11.511 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 3.729 -12.006 10.451 1.00 25.00 H new ATOM 621 N GLY A 65 0.577 -5.688 9.999 1.00 25.00 N ATOM 622 CA GLY A 65 0.246 -4.270 10.126 1.00 25.00 C ATOM 623 C GLY A 65 1.189 -3.406 9.293 1.00 25.00 C ATOM 624 O GLY A 65 1.128 -2.177 9.349 1.00 25.00 O ATOM 0 H GLY A 65 -0.156 -6.257 9.577 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -0.782 -4.104 9.805 1.00 25.00 H new ATOM 0 HA3 GLY A 65 0.305 -3.972 11.173 1.00 25.00 H new ATOM 628 N LYS A 66 2.061 -4.055 8.524 1.00 12.50 N ATOM 629 CA LYS A 66 3.013 -3.335 7.687 1.00 12.50 C ATOM 630 C LYS A 66 3.114 -3.976 6.308 1.00 12.50 C ATOM 631 O LYS A 66 3.698 -5.049 6.148 1.00 12.50 O ATOM 632 CB LYS A 66 4.393 -3.314 8.355 1.00 12.50 C ATOM 633 CG LYS A 66 5.410 -2.620 7.435 1.00 12.50 C ATOM 634 CD LYS A 66 6.803 -2.673 8.071 1.00 12.50 C ATOM 635 CE LYS A 66 7.403 -4.068 7.874 1.00 12.50 C ATOM 636 NZ LYS A 66 7.660 -4.690 9.203 1.00 12.50 N ATOM 0 H LYS A 66 2.127 -5.071 8.464 1.00 12.50 H new ATOM 0 HA LYS A 66 2.657 -2.312 7.568 1.00 12.50 H new ATOM 0 HB2 LYS A 66 4.337 -2.790 9.309 1.00 12.50 H new ATOM 0 HB3 LYS A 66 4.719 -4.332 8.569 1.00 12.50 H new ATOM 0 HG2 LYS A 66 5.426 -3.108 6.461 1.00 12.50 H new ATOM 0 HG3 LYS A 66 5.115 -1.584 7.267 1.00 12.50 H new ATOM 0 HD2 LYS A 66 7.449 -1.921 7.619 1.00 12.50 H new ATOM 0 HD3 LYS A 66 6.738 -2.440 9.134 1.00 12.50 H new ATOM 0 HE2 LYS A 66 6.721 -4.691 7.295 1.00 12.50 H new ATOM 0 HE3 LYS A 66 8.331 -4.000 7.307 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 8.068 -5.638 9.070 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 8.326 -4.099 9.740 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 6.766 -4.768 9.728 1.00 12.50 H new ATOM 650 N TRP A 67 2.547 -3.295 5.319 1.00 99.99 N ATOM 651 CA TRP A 67 2.574 -3.772 3.941 1.00 99.99 C ATOM 652 C TRP A 67 3.307 -2.761 3.070 1.00 99.99 C ATOM 653 O TRP A 67 3.376 -1.580 3.406 1.00 99.99 O ATOM 654 CB TRP A 67 1.141 -3.966 3.436 1.00 99.99 C ATOM 655 CG TRP A 67 1.108 -4.018 1.936 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.908 -2.951 1.128 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.271 -5.170 1.057 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.914 -3.377 -0.186 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.143 -4.732 -0.283 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.508 -6.536 1.287 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.246 -5.617 -1.355 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.614 -7.430 0.209 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.484 -6.970 -1.110 1.00 99.99 C ATOM 0 H TRP A 67 2.061 -2.407 5.446 1.00 99.99 H new ATOM 0 HA TRP A 67 3.096 -4.727 3.893 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.728 -4.888 3.846 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.512 -3.149 3.790 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.767 -1.932 1.457 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.767 -2.763 -0.987 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.609 -6.900 2.299 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.142 -5.258 -2.368 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.797 -8.478 0.397 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.568 -7.662 -1.935 1.00 99.99 H new ATOM 674 N TYR A 68 3.847 -3.223 1.950 1.00 99.99 N ATOM 675 CA TYR A 68 4.560 -2.334 1.050 1.00 99.99 C ATOM 676 C TYR A 68 3.681 -1.973 -0.130 1.00 99.99 C ATOM 677 O TYR A 68 3.234 -2.843 -0.869 1.00 99.99 O ATOM 678 CB TYR A 68 5.848 -2.990 0.573 1.00 99.99 C ATOM 679 CG TYR A 68 6.896 -2.796 1.638 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.533 -1.556 1.774 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.222 -3.849 2.499 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.498 -1.373 2.770 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.186 -3.664 3.496 1.00 99.99 C ATOM 684 CZ TYR A 68 8.824 -2.427 3.631 1.00 99.99 C ATOM 685 OH TYR A 68 9.772 -2.245 4.617 1.00 99.99 O ATOM 0 H TYR A 68 3.805 -4.196 1.648 1.00 99.99 H new ATOM 0 HA TYR A 68 4.815 -1.420 1.586 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.688 -4.052 0.386 1.00 99.99 H new ATOM 0 HB3 TYR A 68 6.175 -2.547 -0.368 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.279 -0.742 1.111 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.730 -4.805 2.394 1.00 99.99 H new ATOM 0 HE1 TYR A 68 8.992 -0.418 2.875 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.437 -4.477 4.161 1.00 99.99 H new ATOM 0 HH TYR A 68 9.878 -3.075 5.126 1.00 99.99 H new ATOM 695 N CYS A 69 3.432 -0.678 -0.265 1.00 99.99 N ATOM 696 CA CYS A 69 2.588 -0.132 -1.326 1.00 99.99 C ATOM 697 C CYS A 69 2.498 -1.025 -2.569 1.00 99.99 C ATOM 698 O CYS A 69 1.447 -1.090 -3.208 1.00 99.99 O ATOM 699 CB CYS A 69 3.105 1.250 -1.715 1.00 99.99 C ATOM 700 SG CYS A 69 4.875 1.459 -1.249 1.00 99.99 S ATOM 0 H CYS A 69 3.812 0.031 0.362 1.00 99.99 H new ATOM 0 HA CYS A 69 1.576 -0.073 -0.925 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.990 1.394 -2.789 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.505 2.016 -1.225 1.00 99.99 H new ATOM 0 HG CYS A 69 5.342 2.543 -1.794 1.00 99.99 H new ATOM 705 N SER A 70 3.582 -1.703 -2.917 1.00 99.99 N ATOM 706 CA SER A 70 3.577 -2.574 -4.090 1.00 99.99 C ATOM 707 C SER A 70 4.754 -3.539 -4.052 1.00 99.99 C ATOM 708 O SER A 70 5.698 -3.350 -3.282 1.00 99.99 O ATOM 709 CB SER A 70 3.650 -1.728 -5.365 1.00 99.99 C ATOM 710 OG SER A 70 3.448 -2.564 -6.498 1.00 99.99 O ATOM 0 H SER A 70 4.468 -1.670 -2.413 1.00 99.99 H new ATOM 0 HA SER A 70 2.652 -3.151 -4.085 1.00 99.99 H new ATOM 0 HB2 SER A 70 2.893 -0.944 -5.338 1.00 99.99 H new ATOM 0 HB3 SER A 70 4.619 -1.234 -5.432 1.00 99.99 H new ATOM 0 HG SER A 70 3.493 -2.024 -7.315 1.00 99.99 H new ATOM 716 N LYS A 71 4.696 -4.569 -4.899 1.00 99.99 N ATOM 717 CA LYS A 71 5.771 -5.555 -4.966 1.00 99.99 C ATOM 718 C LYS A 71 7.111 -4.843 -5.118 1.00 99.99 C ATOM 719 O LYS A 71 8.166 -5.393 -4.797 1.00 99.99 O ATOM 720 CB LYS A 71 5.543 -6.499 -6.149 1.00 99.99 C ATOM 721 CG LYS A 71 4.287 -7.345 -5.901 1.00 99.99 C ATOM 722 CD LYS A 71 4.239 -8.491 -6.915 1.00 99.99 C ATOM 723 CE LYS A 71 2.926 -9.265 -6.764 1.00 99.99 C ATOM 724 NZ LYS A 71 2.981 -10.099 -5.529 1.00 99.99 N ATOM 0 H LYS A 71 3.923 -4.739 -5.542 1.00 99.99 H new ATOM 0 HA LYS A 71 5.778 -6.140 -4.046 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.431 -5.925 -7.069 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.409 -7.147 -6.282 1.00 99.99 H new ATOM 0 HG2 LYS A 71 4.297 -7.743 -4.886 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.394 -6.726 -5.992 1.00 99.99 H new ATOM 0 HD2 LYS A 71 4.324 -8.096 -7.927 1.00 99.99 H new ATOM 0 HD3 LYS A 71 5.086 -9.160 -6.761 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.087 -8.572 -6.711 1.00 99.99 H new ATOM 0 HE3 LYS A 71 2.762 -9.898 -7.636 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 2.126 -10.689 -5.470 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 3.822 -10.710 -5.560 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 3.033 -9.481 -4.695 1.00 99.99 H new ATOM 738 N ASP A 72 7.046 -3.601 -5.594 1.00 99.99 N ATOM 739 CA ASP A 72 8.234 -2.780 -5.769 1.00 99.99 C ATOM 740 C ASP A 72 8.438 -1.904 -4.538 1.00 99.99 C ATOM 741 O ASP A 72 9.528 -1.857 -3.980 1.00 99.99 O ATOM 742 CB ASP A 72 8.083 -1.890 -7.008 1.00 99.99 C ATOM 743 CG ASP A 72 7.919 -2.740 -8.270 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.369 -3.874 -8.268 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.348 -2.237 -9.225 1.00 99.99 O ATOM 0 H ASP A 72 6.176 -3.143 -5.866 1.00 99.99 H new ATOM 0 HA ASP A 72 9.097 -3.433 -5.901 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.219 -1.237 -6.889 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.957 -1.247 -7.108 1.00 99.99 H new ATOM 750 N CYS A 73 7.369 -1.224 -4.117 1.00 12.50 N ATOM 751 CA CYS A 73 7.413 -0.353 -2.936 1.00 12.50 C ATOM 752 C CYS A 73 8.292 -0.979 -1.842 1.00 12.50 C ATOM 753 O CYS A 73 8.991 -0.270 -1.119 1.00 12.50 O ATOM 754 CB CYS A 73 5.979 -0.154 -2.427 1.00 12.50 C ATOM 755 SG CYS A 73 5.723 1.515 -1.641 1.00 12.50 S ATOM 0 H CYS A 73 6.459 -1.259 -4.577 1.00 12.50 H new ATOM 0 HA CYS A 73 7.847 0.611 -3.201 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.283 -0.271 -3.258 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.743 -0.933 -1.702 1.00 12.50 H new ATOM 0 HG CYS A 73 4.771 1.438 -0.760 1.00 12.50 H new ATOM 760 N LYS A 74 8.270 -2.315 -1.744 1.00 12.50 N ATOM 761 CA LYS A 74 9.086 -3.021 -0.750 1.00 12.50 C ATOM 762 C LYS A 74 10.518 -3.179 -1.255 1.00 12.50 C ATOM 763 O LYS A 74 11.476 -2.944 -0.518 1.00 12.50 O ATOM 764 CB LYS A 74 8.473 -4.397 -0.421 1.00 16.66 C ATOM 765 CG LYS A 74 9.087 -5.499 -1.295 1.00 16.66 C ATOM 766 CD LYS A 74 8.395 -6.831 -0.986 1.00 50.00 C ATOM 767 CE LYS A 74 9.068 -7.962 -1.768 1.00 50.00 C ATOM 768 NZ LYS A 74 8.839 -7.763 -3.227 1.00 50.00 N ATOM 0 H LYS A 74 7.702 -2.922 -2.335 1.00 12.50 H new ATOM 0 HA LYS A 74 9.104 -2.429 0.165 1.00 12.50 H new ATOM 0 HB2 LYS A 74 8.637 -4.629 0.631 1.00 16.66 H new ATOM 0 HB3 LYS A 74 7.395 -4.364 -0.576 1.00 16.66 H new ATOM 0 HG2 LYS A 74 8.970 -5.251 -2.350 1.00 16.66 H new ATOM 0 HG3 LYS A 74 10.157 -5.578 -1.103 1.00 16.66 H new ATOM 0 HD2 LYS A 74 8.445 -7.037 0.083 1.00 50.00 H new ATOM 0 HD3 LYS A 74 7.339 -6.772 -1.251 1.00 50.00 H new ATOM 0 HE2 LYS A 74 10.137 -7.979 -1.556 1.00 50.00 H new ATOM 0 HE3 LYS A 74 8.665 -8.925 -1.454 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 8.373 -8.604 -3.623 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 8.233 -6.931 -3.373 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 9.751 -7.615 -3.705 1.00 50.00 H new ATOM 782 N GLU A 75 10.654 -3.567 -2.522 1.00 12.50 N ATOM 783 CA GLU A 75 11.971 -3.738 -3.124 1.00 12.50 C ATOM 784 C GLU A 75 12.665 -2.385 -3.235 1.00 12.50 C ATOM 785 O GLU A 75 13.892 -2.302 -3.226 1.00 12.50 O ATOM 786 CB GLU A 75 11.831 -4.371 -4.514 1.00 50.00 C ATOM 787 CG GLU A 75 13.189 -4.901 -4.991 1.00 50.00 C ATOM 788 CD GLU A 75 13.727 -5.949 -4.018 1.00 50.00 C ATOM 789 OE1 GLU A 75 12.994 -6.874 -3.705 1.00 50.00 O ATOM 790 OE2 GLU A 75 14.866 -5.813 -3.602 1.00 50.00 O ATOM 0 H GLU A 75 9.873 -3.767 -3.146 1.00 12.50 H new ATOM 0 HA GLU A 75 12.570 -4.396 -2.495 1.00 12.50 H new ATOM 0 HB2 GLU A 75 11.106 -5.184 -4.480 1.00 50.00 H new ATOM 0 HB3 GLU A 75 11.451 -3.634 -5.221 1.00 50.00 H new ATOM 0 HG2 GLU A 75 13.087 -5.337 -5.985 1.00 50.00 H new ATOM 0 HG3 GLU A 75 13.898 -4.077 -5.076 1.00 50.00 H new ATOM 797 N ILE A 76 11.860 -1.328 -3.323 1.00 16.66 N ATOM 798 CA ILE A 76 12.382 0.030 -3.418 1.00 16.66 C ATOM 799 C ILE A 76 12.961 0.454 -2.069 1.00 16.66 C ATOM 800 O ILE A 76 13.900 1.247 -2.005 1.00 16.66 O ATOM 801 CB ILE A 76 11.257 0.990 -3.834 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.737 0.603 -5.226 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.787 2.427 -3.881 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.358 1.232 -5.458 1.00 50.00 C ATOM 0 H ILE A 76 10.842 -1.388 -3.330 1.00 16.66 H new ATOM 0 HA ILE A 76 13.171 0.062 -4.169 1.00 16.66 H new ATOM 0 HB ILE A 76 10.449 0.923 -3.106 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.435 0.941 -5.992 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.671 -0.482 -5.311 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.984 3.102 -4.177 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.155 2.711 -2.895 1.00 50.00 H new ATOM 0 HG23 ILE A 76 12.600 2.492 -4.604 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.993 0.955 -6.447 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.662 0.872 -4.700 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.437 2.317 -5.392 1.00 50.00 H new ATOM 816 N ALA A 77 12.398 -0.097 -0.994 1.00 50.00 N ATOM 817 CA ALA A 77 12.867 0.212 0.353 1.00 50.00 C ATOM 818 C ALA A 77 14.199 -0.484 0.614 1.00 50.00 C ATOM 819 O ALA A 77 15.132 0.117 1.147 1.00 50.00 O ATOM 820 CB ALA A 77 11.840 -0.251 1.388 1.00 50.00 C ATOM 0 H ALA A 77 11.620 -0.756 -1.031 1.00 50.00 H new ATOM 0 HA ALA A 77 13.000 1.291 0.437 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.201 -0.015 2.389 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.893 0.259 1.214 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.694 -1.327 1.299 1.00 50.00 H new ATOM 826 N ASN A 78 14.274 -1.755 0.228 1.00 50.00 N ATOM 827 CA ASN A 78 15.493 -2.535 0.416 1.00 50.00 C ATOM 828 C ASN A 78 16.551 -2.125 -0.606 1.00 50.00 C ATOM 829 O ASN A 78 17.742 -2.091 -0.299 1.00 50.00 O ATOM 830 CB ASN A 78 15.186 -4.026 0.268 1.00 50.00 C ATOM 831 CG ASN A 78 14.266 -4.489 1.394 1.00 50.00 C ATOM 832 OD1 ASN A 78 13.043 -4.462 1.249 1.00 50.00 O ATOM 833 ND2 ASN A 78 14.784 -4.911 2.516 1.00 50.00 N ATOM 0 H ASN A 78 13.509 -2.264 -0.215 1.00 50.00 H new ATOM 0 HA ASN A 78 15.877 -2.343 1.418 1.00 50.00 H new ATOM 0 HB2 ASN A 78 14.715 -4.214 -0.697 1.00 50.00 H new ATOM 0 HB3 ASN A 78 16.113 -4.599 0.287 1.00 50.00 H new ATOM 0 HD21 ASN A 78 14.176 -5.219 3.275 1.00 50.00 H new ATOM 0 HD22 ASN A 78 15.797 -4.933 2.634 1.00 50.00 H new ATOM 840 N GLN A 79 16.101 -1.816 -1.822 1.00 25.00 N ATOM 841 CA GLN A 79 17.009 -1.409 -2.893 1.00 25.00 C ATOM 842 C GLN A 79 16.875 0.085 -3.167 1.00 25.00 C ATOM 843 O GLN A 79 15.842 0.547 -3.657 1.00 25.00 O ATOM 844 CB GLN A 79 16.695 -2.195 -4.170 1.00 25.00 C ATOM 845 CG GLN A 79 17.775 -1.925 -5.223 1.00 25.00 C ATOM 846 CD GLN A 79 17.431 -2.651 -6.519 1.00 50.00 C ATOM 847 OE1 GLN A 79 17.295 -3.874 -6.530 1.00 50.00 O ATOM 848 NE2 GLN A 79 17.279 -1.966 -7.620 1.00 50.00 N ATOM 0 H GLN A 79 15.117 -1.840 -2.089 1.00 25.00 H new ATOM 0 HA GLN A 79 18.031 -1.620 -2.579 1.00 25.00 H new ATOM 0 HB2 GLN A 79 16.647 -3.261 -3.949 1.00 25.00 H new ATOM 0 HB3 GLN A 79 15.717 -1.905 -4.555 1.00 25.00 H new ATOM 0 HG2 GLN A 79 17.856 -0.854 -5.407 1.00 25.00 H new ATOM 0 HG3 GLN A 79 18.745 -2.259 -4.855 1.00 25.00 H new ATOM 0 HE21 GLN A 79 17.392 -0.952 -7.610 1.00 50.00 H new ATOM 0 HE22 GLN A 79 17.047 -2.445 -8.490 1.00 50.00 H new ATOM 857 N ARG A 80 17.927 0.836 -2.851 1.00 25.00 N ATOM 858 CA ARG A 80 17.925 2.280 -3.066 1.00 25.00 C ATOM 859 C ARG A 80 18.612 2.633 -4.383 1.00 25.00 C ATOM 860 O ARG A 80 18.791 3.809 -4.703 1.00 25.00 O ATOM 861 CB ARG A 80 18.641 2.976 -1.906 1.00 50.00 C ATOM 862 CG ARG A 80 17.894 2.692 -0.599 1.00 50.00 C ATOM 863 CD ARG A 80 18.493 3.531 0.530 1.00 50.00 C ATOM 864 NE ARG A 80 17.873 3.178 1.803 1.00 50.00 N ATOM 865 CZ ARG A 80 17.854 4.027 2.828 1.00 50.00 C ATOM 866 NH1 ARG A 80 18.399 5.208 2.714 1.00 50.00 N ATOM 867 NH2 ARG A 80 17.289 3.677 3.950 1.00 50.00 N ATOM 0 H ARG A 80 18.789 0.470 -2.447 1.00 25.00 H new ATOM 0 HA ARG A 80 16.891 2.621 -3.114 1.00 25.00 H new ATOM 0 HB2 ARG A 80 19.669 2.621 -1.834 1.00 50.00 H new ATOM 0 HB3 ARG A 80 18.687 4.050 -2.085 1.00 50.00 H new ATOM 0 HG2 ARG A 80 16.836 2.925 -0.716 1.00 50.00 H new ATOM 0 HG3 ARG A 80 17.962 1.632 -0.353 1.00 50.00 H new ATOM 0 HD2 ARG A 80 19.569 3.367 0.583 1.00 50.00 H new ATOM 0 HD3 ARG A 80 18.342 4.591 0.325 1.00 50.00 H new ATOM 0 HE ARG A 80 17.444 2.259 1.910 1.00 50.00 H new ATOM 0 HH11 ARG A 80 18.841 5.483 1.837 1.00 50.00 H new ATOM 0 HH12 ARG A 80 18.382 5.856 3.502 1.00 50.00 H new ATOM 0 HH21 ARG A 80 16.863 2.755 4.041 1.00 50.00 H new ATOM 0 HH22 ARG A 80 17.273 4.326 4.737 1.00 50.00 H new ATOM 881 N SER A 81 18.992 1.606 -5.141 1.00 25.00 N ATOM 882 CA SER A 81 19.658 1.812 -6.425 1.00 25.00 C ATOM 883 C SER A 81 18.669 1.640 -7.574 1.00 25.00 C ATOM 884 O SER A 81 17.796 0.773 -7.529 1.00 25.00 O ATOM 885 CB SER A 81 20.805 0.813 -6.583 1.00 50.00 C ATOM 886 OG SER A 81 21.514 1.097 -7.781 1.00 50.00 O ATOM 0 H SER A 81 18.851 0.628 -4.890 1.00 25.00 H new ATOM 0 HA SER A 81 20.054 2.827 -6.450 1.00 25.00 H new ATOM 0 HB2 SER A 81 21.476 0.874 -5.726 1.00 50.00 H new ATOM 0 HB3 SER A 81 20.415 -0.204 -6.610 1.00 50.00 H new ATOM 0 HG SER A 81 22.251 0.459 -7.884 1.00 50.00 H new ATOM 892 N LYS A 82 18.815 2.471 -8.603 1.00 50.00 N ATOM 893 CA LYS A 82 17.934 2.404 -9.764 1.00 50.00 C ATOM 894 C LYS A 82 18.394 1.307 -10.720 1.00 50.00 C ATOM 895 O LYS A 82 19.579 1.207 -11.040 1.00 50.00 O ATOM 896 CB LYS A 82 17.927 3.755 -10.489 1.00 50.00 C ATOM 897 CG LYS A 82 16.842 3.763 -11.572 1.00 50.00 C ATOM 898 CD LYS A 82 15.467 3.973 -10.929 1.00 50.00 C ATOM 899 CE LYS A 82 14.416 4.189 -12.020 1.00 50.00 C ATOM 900 NZ LYS A 82 13.057 4.175 -11.411 1.00 50.00 N ATOM 0 H LYS A 82 19.532 3.195 -8.656 1.00 50.00 H new ATOM 0 HA LYS A 82 16.925 2.171 -9.424 1.00 50.00 H new ATOM 0 HB2 LYS A 82 17.746 4.559 -9.776 1.00 50.00 H new ATOM 0 HB3 LYS A 82 18.902 3.941 -10.938 1.00 50.00 H new ATOM 0 HG2 LYS A 82 17.041 4.556 -12.293 1.00 50.00 H new ATOM 0 HG3 LYS A 82 16.857 2.822 -12.121 1.00 50.00 H new ATOM 0 HD2 LYS A 82 15.203 3.107 -10.322 1.00 50.00 H new ATOM 0 HD3 LYS A 82 15.495 4.834 -10.261 1.00 50.00 H new ATOM 0 HE2 LYS A 82 14.590 5.139 -12.524 1.00 50.00 H new ATOM 0 HE3 LYS A 82 14.495 3.408 -12.776 1.00 50.00 H new ATOM 0 HZ1 LYS A 82 12.343 4.322 -12.153 1.00 50.00 H new ATOM 0 HZ2 LYS A 82 12.893 3.258 -10.949 1.00 50.00 H new ATOM 0 HZ3 LYS A 82 12.985 4.936 -10.705 1.00 50.00 H new ATOM 914 N SER A 83 17.448 0.487 -11.169 1.00 50.00 N ATOM 915 CA SER A 83 17.762 -0.603 -12.088 1.00 50.00 C ATOM 916 C SER A 83 16.537 -0.974 -12.922 1.00 50.00 C ATOM 917 O SER A 83 16.722 -1.423 -14.041 1.00 0.00 O ATOM 918 CB SER A 83 18.239 -1.826 -11.302 1.00 50.00 C ATOM 919 OG SER A 83 18.446 -2.912 -12.196 1.00 50.00 O ATOM 0 H SER A 83 16.463 0.556 -10.913 1.00 50.00 H new ATOM 0 HA SER A 83 18.554 -0.271 -12.759 1.00 50.00 H new ATOM 0 HB2 SER A 83 19.164 -1.594 -10.774 1.00 50.00 H new ATOM 0 HB3 SER A 83 17.501 -2.098 -10.548 1.00 50.00 H new ATOM 0 HG SER A 83 18.753 -3.695 -11.694 1.00 50.00 H new TER 925 SER A 83 HETATM 926 ZN ZN A 201 5.139 2.279 -2.456 1.00 12.50 ZN HETATM 927 ZN ZN A 401 -5.448 0.506 -6.850 1.00 12.50 ZN