USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 419 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 66 LYS NZ :NH3+ -152:sc=0.000166 (180deg=0) USER MOD Set 1.2: A 68 TYR OH : rot 180:sc= -0.147 USER MOD Set 2.1: A 29 CYS SG : rot 117:sc= -39.2! USER MOD Set 2.2: A 31 CYS SG : rot 96:sc= -36.4! USER MOD Set 2.3: A 36 TYR OH : rot 147:sc= -3.72! USER MOD Set 2.4: A 53 HIS : no HE2:sc= -31.6! C(o=-1.5e+02!,f=-1.9e+02!) USER MOD Set 2.5: A 56 CYS SG : rot 141:sc= -42! USER MOD Set 3.1: A 42 CYS SG : rot 138:sc= -68.5! USER MOD Set 3.2: A 44 ASN : amide:sc= -14.9! C(o=-2.4e+02!,f=-4e+02!) USER MOD Set 3.3: A 47 CYS SG : rot -117:sc= -47.5! USER MOD Set 3.4: A 69 CYS SG : rot 159:sc= -63.1! USER MOD Set 3.5: A 73 CYS SG : rot -152:sc= -47.6! USER MOD Single : A 28 TYR OH : rot 60:sc= 0.674 USER MOD Single : A 33 ASN : amide:sc= -6.16! C(o=-6.2!,f=-13!) USER MOD Single : A 35 SER OG : rot -65:sc= 0.974 USER MOD Single : A 39 MET CE :methyl -160:sc= -2.9! (180deg=-4.09!) USER MOD Single : A 54 TYR OH : rot 62:sc= -0.996! USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 SER OG : rot -121:sc= 0.916 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -118:sc= 0.197 (180deg=0.128) USER MOD Single : A 78 ASN : amide:sc=-0.00935 K(o=-0.0094,f=-1) USER MOD Single : P 1 ALA N :NH3+ -161:sc= -0.156 (180deg=-0.705) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 25 -3.883 17.518 0.275 1.00 50.00 N ATOM 19 CA GLU A 25 -3.784 16.448 -0.706 1.00 50.00 C ATOM 20 C GLU A 25 -2.339 15.974 -0.875 1.00 50.00 C ATOM 21 O GLU A 25 -1.458 16.750 -1.251 1.00 50.00 O ATOM 22 CB GLU A 25 -4.346 16.953 -2.038 1.00 50.00 C ATOM 23 CG GLU A 25 -5.879 16.884 -2.000 1.00 50.00 C ATOM 24 CD GLU A 25 -6.458 16.904 -3.416 1.00 50.00 C ATOM 25 OE1 GLU A 25 -5.711 17.163 -4.346 1.00 50.00 O ATOM 26 OE2 GLU A 25 -7.646 16.660 -3.547 1.00 50.00 O ATOM 0 HA GLU A 25 -4.362 15.591 -0.359 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.021 17.978 -2.218 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -3.963 16.348 -2.860 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.194 15.976 -1.486 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.272 17.726 -1.430 1.00 50.00 H new ATOM 33 N GLU A 26 -2.112 14.689 -0.587 1.00 12.50 N ATOM 34 CA GLU A 26 -0.777 14.096 -0.697 1.00 12.50 C ATOM 35 C GLU A 26 -0.834 12.733 -1.397 1.00 12.50 C ATOM 36 O GLU A 26 -1.536 11.828 -0.944 1.00 12.50 O ATOM 37 CB GLU A 26 -0.180 13.911 0.703 1.00 12.50 C ATOM 38 CG GLU A 26 -0.094 15.263 1.425 1.00 12.50 C ATOM 39 CD GLU A 26 0.635 15.108 2.763 1.00 50.00 C ATOM 40 OE1 GLU A 26 1.190 14.048 3.004 1.00 50.00 O ATOM 41 OE2 GLU A 26 0.628 16.056 3.529 1.00 50.00 O ATOM 0 H GLU A 26 -2.835 14.040 -0.276 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.155 14.768 -1.288 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -0.795 13.221 1.280 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.813 13.467 0.627 1.00 12.50 H new ATOM 0 HG2 GLU A 26 0.431 15.984 0.799 1.00 12.50 H new ATOM 0 HG3 GLU A 26 -1.096 15.657 1.593 1.00 12.50 H new ATOM 48 N VAL A 27 -0.074 12.591 -2.490 1.00 12.50 N ATOM 49 CA VAL A 27 -0.023 11.327 -3.238 1.00 12.50 C ATOM 50 C VAL A 27 0.578 10.230 -2.360 1.00 12.50 C ATOM 51 O VAL A 27 1.295 10.527 -1.404 1.00 12.50 O ATOM 52 CB VAL A 27 0.828 11.513 -4.505 1.00 16.66 C ATOM 53 CG1 VAL A 27 1.040 10.169 -5.212 1.00 16.66 C ATOM 54 CG2 VAL A 27 0.114 12.476 -5.456 1.00 16.66 C ATOM 0 H VAL A 27 0.512 13.332 -2.875 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.033 11.035 -3.525 1.00 12.50 H new ATOM 0 HB VAL A 27 1.799 11.918 -4.220 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.644 10.320 -6.107 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.552 9.481 -4.540 1.00 16.66 H new ATOM 0 HG13 VAL A 27 0.074 9.749 -5.493 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.714 12.611 -6.356 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -0.859 12.066 -5.727 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.023 13.439 -4.964 1.00 16.66 H new ATOM 64 N TYR A 28 0.284 8.967 -2.680 1.00 12.50 N ATOM 65 CA TYR A 28 0.810 7.855 -1.889 1.00 12.50 C ATOM 66 C TYR A 28 1.114 6.632 -2.765 1.00 12.50 C ATOM 67 O TYR A 28 2.271 6.391 -3.110 1.00 12.50 O ATOM 68 CB TYR A 28 -0.193 7.490 -0.787 1.00 12.50 C ATOM 69 CG TYR A 28 -0.218 8.579 0.267 1.00 12.50 C ATOM 70 CD1 TYR A 28 0.961 8.938 0.938 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.418 9.231 0.574 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.935 9.945 1.910 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.440 10.237 1.547 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.266 10.592 2.213 1.00 12.50 C ATOM 75 OH TYR A 28 -0.295 11.585 3.170 1.00 12.50 O ATOM 0 H TYR A 28 -0.305 8.693 -3.467 1.00 12.50 H new ATOM 0 HA TYR A 28 1.750 8.171 -1.436 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -1.187 7.363 -1.215 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.082 6.538 -0.333 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.889 8.437 0.704 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -2.328 8.958 0.060 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.843 10.222 2.426 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.367 10.739 1.783 1.00 12.50 H new ATOM 0 HH TYR A 28 0.302 12.315 2.902 1.00 12.50 H new ATOM 85 N CYS A 29 0.081 5.852 -3.110 1.00 12.50 N ATOM 86 CA CYS A 29 0.280 4.647 -3.931 1.00 12.50 C ATOM 87 C CYS A 29 0.730 4.995 -5.346 1.00 12.50 C ATOM 88 O CYS A 29 0.575 6.130 -5.797 1.00 12.50 O ATOM 89 CB CYS A 29 -1.005 3.795 -3.979 1.00 12.50 C ATOM 90 SG CYS A 29 -2.063 4.245 -5.410 1.00 12.50 S ATOM 0 H CYS A 29 -0.887 6.028 -2.839 1.00 12.50 H new ATOM 0 HA CYS A 29 1.072 4.065 -3.459 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.740 2.739 -4.040 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.566 3.930 -3.054 1.00 12.50 H new ATOM 0 HG CYS A 29 -2.174 3.223 -6.206 1.00 12.50 H new ATOM 95 N PHE A 30 1.287 3.994 -6.038 1.00 12.50 N ATOM 96 CA PHE A 30 1.763 4.172 -7.412 1.00 12.50 C ATOM 97 C PHE A 30 0.654 4.745 -8.293 1.00 12.50 C ATOM 98 O PHE A 30 0.877 5.086 -9.456 1.00 12.50 O ATOM 99 CB PHE A 30 2.230 2.825 -7.980 1.00 16.66 C ATOM 100 CG PHE A 30 2.963 3.050 -9.282 1.00 16.66 C ATOM 101 CD1 PHE A 30 4.328 3.362 -9.270 1.00 16.66 C ATOM 102 CD2 PHE A 30 2.280 2.947 -10.502 1.00 16.66 C ATOM 103 CE1 PHE A 30 5.010 3.571 -10.475 1.00 50.00 C ATOM 104 CE2 PHE A 30 2.963 3.156 -11.706 1.00 50.00 C ATOM 105 CZ PHE A 30 4.328 3.467 -11.693 1.00 50.00 C ATOM 0 H PHE A 30 1.419 3.053 -5.668 1.00 12.50 H new ATOM 0 HA PHE A 30 2.599 4.871 -7.402 1.00 12.50 H new ATOM 0 HB2 PHE A 30 2.883 2.324 -7.265 1.00 16.66 H new ATOM 0 HB3 PHE A 30 1.373 2.171 -8.142 1.00 16.66 H new ATOM 0 HD1 PHE A 30 4.855 3.441 -8.331 1.00 16.66 H new ATOM 0 HD2 PHE A 30 1.227 2.706 -10.513 1.00 16.66 H new ATOM 0 HE1 PHE A 30 6.063 3.813 -10.465 1.00 50.00 H new ATOM 0 HE2 PHE A 30 2.436 3.077 -12.646 1.00 50.00 H new ATOM 0 HZ PHE A 30 4.855 3.627 -12.622 1.00 50.00 H new ATOM 115 N CYS A 31 -0.533 4.868 -7.713 1.00 12.50 N ATOM 116 CA CYS A 31 -1.679 5.423 -8.415 1.00 12.50 C ATOM 117 C CYS A 31 -1.347 6.853 -8.815 1.00 12.50 C ATOM 118 O CYS A 31 -1.917 7.406 -9.755 1.00 12.50 O ATOM 119 CB CYS A 31 -2.914 5.373 -7.508 1.00 12.50 C ATOM 120 SG CYS A 31 -2.564 4.312 -6.045 1.00 12.50 S ATOM 0 H CYS A 31 -0.726 4.588 -6.751 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.901 4.843 -9.311 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.181 6.379 -7.185 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.767 4.979 -8.060 1.00 12.50 H new ATOM 0 HG CYS A 31 -2.199 5.058 -5.045 1.00 12.50 H new ATOM 125 N ARG A 32 -0.369 7.408 -8.094 1.00 12.50 N ATOM 126 CA ARG A 32 0.154 8.751 -8.337 1.00 12.50 C ATOM 127 C ARG A 32 -0.814 9.859 -7.938 1.00 12.50 C ATOM 128 O ARG A 32 -0.600 11.020 -8.285 1.00 12.50 O ATOM 129 CB ARG A 32 0.543 8.908 -9.807 1.00 12.50 C ATOM 130 CG ARG A 32 1.878 8.202 -10.047 1.00 12.50 C ATOM 131 CD ARG A 32 2.386 8.535 -11.451 1.00 50.00 C ATOM 132 NE ARG A 32 1.352 8.244 -12.436 1.00 50.00 N ATOM 133 CZ ARG A 32 1.537 8.482 -13.732 1.00 50.00 C ATOM 134 NH1 ARG A 32 2.649 9.024 -14.154 1.00 50.00 N ATOM 135 NH2 ARG A 32 0.595 8.184 -14.585 1.00 50.00 N ATOM 0 H ARG A 32 0.086 6.930 -7.316 1.00 12.50 H new ATOM 0 HA ARG A 32 1.033 8.857 -7.702 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.229 8.482 -10.448 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.624 9.964 -10.064 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.607 8.517 -9.301 1.00 12.50 H new ATOM 0 HG3 ARG A 32 1.756 7.124 -9.939 1.00 12.50 H new ATOM 0 HD2 ARG A 32 2.666 9.587 -11.505 1.00 50.00 H new ATOM 0 HD3 ARG A 32 3.282 7.955 -11.670 1.00 50.00 H new ATOM 0 HE ARG A 32 0.465 7.848 -12.124 1.00 50.00 H new ATOM 0 HH11 ARG A 32 3.382 9.268 -13.488 1.00 50.00 H new ATOM 0 HH12 ARG A 32 2.783 9.203 -15.149 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -0.278 7.771 -14.257 1.00 50.00 H new ATOM 0 HH22 ARG A 32 0.732 8.364 -15.580 1.00 50.00 H new ATOM 149 N ASN A 33 -1.857 9.523 -7.191 1.00 12.50 N ATOM 150 CA ASN A 33 -2.800 10.543 -6.749 1.00 12.50 C ATOM 151 C ASN A 33 -3.007 10.455 -5.235 1.00 12.50 C ATOM 152 O ASN A 33 -2.669 9.451 -4.598 1.00 12.50 O ATOM 153 CB ASN A 33 -4.128 10.469 -7.522 1.00 12.50 C ATOM 154 CG ASN A 33 -4.577 9.032 -7.754 1.00 12.50 C ATOM 155 OD1 ASN A 33 -3.779 8.180 -8.141 1.00 50.00 O ATOM 156 ND2 ASN A 33 -5.826 8.716 -7.548 1.00 50.00 N ATOM 0 H ASN A 33 -2.070 8.574 -6.883 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.373 11.521 -6.972 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -4.899 11.004 -6.968 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.017 10.973 -8.482 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -6.143 7.760 -7.708 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -6.485 9.425 -7.227 1.00 50.00 H new ATOM 163 N VAL A 34 -3.505 11.553 -4.675 1.00 12.50 N ATOM 164 CA VAL A 34 -3.720 11.706 -3.234 1.00 12.50 C ATOM 165 C VAL A 34 -4.425 10.521 -2.563 1.00 12.50 C ATOM 166 O VAL A 34 -4.854 9.567 -3.210 1.00 12.50 O ATOM 167 CB VAL A 34 -4.526 12.988 -3.033 1.00 12.50 C ATOM 168 CG1 VAL A 34 -4.927 13.176 -1.561 1.00 12.50 C ATOM 169 CG2 VAL A 34 -3.653 14.155 -3.485 1.00 12.50 C ATOM 0 H VAL A 34 -3.776 12.375 -5.214 1.00 12.50 H new ATOM 0 HA VAL A 34 -2.743 11.750 -2.752 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.447 12.935 -3.614 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.499 14.098 -1.455 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.536 12.332 -1.239 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.030 13.232 -0.944 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.199 15.089 -3.355 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -2.742 14.181 -2.887 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.394 14.030 -4.536 1.00 12.50 H new ATOM 179 N SER A 35 -4.510 10.616 -1.235 1.00 12.50 N ATOM 180 CA SER A 35 -5.125 9.597 -0.386 1.00 12.50 C ATOM 181 C SER A 35 -6.632 9.456 -0.625 1.00 12.50 C ATOM 182 O SER A 35 -7.438 9.658 0.288 1.00 12.50 O ATOM 183 CB SER A 35 -4.872 9.964 1.081 1.00 12.50 C ATOM 184 OG SER A 35 -5.675 9.151 1.930 1.00 12.50 O ATOM 0 H SER A 35 -4.148 11.414 -0.713 1.00 12.50 H new ATOM 0 HA SER A 35 -4.673 8.637 -0.636 1.00 12.50 H new ATOM 0 HB2 SER A 35 -3.818 9.827 1.323 1.00 12.50 H new ATOM 0 HB3 SER A 35 -5.103 11.016 1.247 1.00 12.50 H new ATOM 0 HG SER A 35 -6.621 9.356 1.780 1.00 12.50 H new ATOM 190 N TYR A 36 -6.985 9.061 -1.842 1.00 12.50 N ATOM 191 CA TYR A 36 -8.373 8.814 -2.229 1.00 12.50 C ATOM 192 C TYR A 36 -9.277 8.587 -1.005 1.00 12.50 C ATOM 193 O TYR A 36 -10.124 9.423 -0.685 1.00 12.50 O ATOM 194 CB TYR A 36 -8.421 7.569 -3.138 1.00 12.50 C ATOM 195 CG TYR A 36 -7.007 7.225 -3.570 1.00 12.50 C ATOM 196 CD1 TYR A 36 -6.008 7.001 -2.608 1.00 12.50 C ATOM 197 CD2 TYR A 36 -6.687 7.181 -4.925 1.00 12.50 C ATOM 198 CE1 TYR A 36 -4.693 6.752 -3.003 1.00 12.50 C ATOM 199 CE2 TYR A 36 -5.374 6.915 -5.322 1.00 12.50 C ATOM 200 CZ TYR A 36 -4.379 6.704 -4.359 1.00 12.50 C ATOM 201 OH TYR A 36 -3.080 6.476 -4.752 1.00 12.50 O ATOM 0 H TYR A 36 -6.315 8.901 -2.594 1.00 12.50 H new ATOM 0 HA TYR A 36 -8.743 9.693 -2.756 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -8.868 6.730 -2.605 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -9.046 7.762 -4.010 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -6.259 7.022 -1.558 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -7.452 7.352 -5.667 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -3.923 6.597 -2.261 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -5.126 6.872 -6.372 1.00 12.50 H new ATOM 0 HH TYR A 36 -3.076 5.975 -5.594 1.00 12.50 H new ATOM 211 N GLY A 37 -9.087 7.451 -0.321 1.00 16.66 N ATOM 212 CA GLY A 37 -9.890 7.139 0.862 1.00 16.66 C ATOM 213 C GLY A 37 -9.255 6.020 1.700 1.00 16.66 C ATOM 214 O GLY A 37 -8.462 6.288 2.604 1.00 16.66 O ATOM 0 H GLY A 37 -8.394 6.744 -0.564 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -10.000 8.034 1.474 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -10.891 6.839 0.553 1.00 16.66 H new ATOM 218 N PRO A 38 -9.604 4.784 1.417 1.00 12.50 N ATOM 219 CA PRO A 38 -9.073 3.586 2.148 1.00 12.50 C ATOM 220 C PRO A 38 -7.590 3.341 1.853 1.00 12.50 C ATOM 221 O PRO A 38 -7.240 2.873 0.769 1.00 12.50 O ATOM 222 CB PRO A 38 -9.934 2.428 1.623 1.00 50.00 C ATOM 223 CG PRO A 38 -10.440 2.877 0.293 1.00 50.00 C ATOM 224 CD PRO A 38 -10.552 4.398 0.359 1.00 50.00 C ATOM 0 HA PRO A 38 -9.130 3.708 3.230 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.348 1.514 1.531 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.758 2.212 2.303 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.760 2.573 -0.503 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.408 2.426 0.075 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.294 4.858 -0.595 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.567 4.713 0.600 1.00 50.00 H new ATOM 232 N MET A 39 -6.729 3.682 2.818 1.00 12.50 N ATOM 233 CA MET A 39 -5.282 3.522 2.644 1.00 12.50 C ATOM 234 C MET A 39 -4.698 2.423 3.529 1.00 12.50 C ATOM 235 O MET A 39 -5.406 1.767 4.292 1.00 12.50 O ATOM 236 CB MET A 39 -4.568 4.838 2.968 1.00 12.50 C ATOM 237 CG MET A 39 -5.241 5.999 2.228 1.00 12.50 C ATOM 238 SD MET A 39 -4.845 5.906 0.465 1.00 12.50 S ATOM 239 CE MET A 39 -3.089 6.314 0.592 1.00 12.50 C ATOM 0 H MET A 39 -7.006 4.068 3.721 1.00 12.50 H new ATOM 0 HA MET A 39 -5.124 3.238 1.604 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.592 5.019 4.043 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.519 4.772 2.679 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.321 5.958 2.371 1.00 12.50 H new ATOM 0 HG3 MET A 39 -4.901 6.950 2.638 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.724 6.658 -0.376 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.951 7.102 1.333 1.00 12.50 H new ATOM 0 HE3 MET A 39 -2.531 5.429 0.896 1.00 12.50 H new ATOM 249 N VAL A 40 -3.377 2.266 3.411 1.00 12.50 N ATOM 250 CA VAL A 40 -2.609 1.286 4.177 1.00 12.50 C ATOM 251 C VAL A 40 -1.128 1.576 3.989 1.00 12.50 C ATOM 252 O VAL A 40 -0.721 2.055 2.931 1.00 12.50 O ATOM 253 CB VAL A 40 -2.904 -0.146 3.718 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.503 -0.308 2.244 1.00 12.50 C ATOM 255 CG2 VAL A 40 -2.101 -1.132 4.577 1.00 12.50 C ATOM 0 H VAL A 40 -2.807 2.822 2.774 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.893 1.367 5.226 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.969 -0.349 3.827 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.714 -1.327 1.920 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.072 0.392 1.633 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.438 -0.104 2.132 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.310 -2.151 4.252 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -1.036 -0.927 4.467 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.386 -1.019 5.623 1.00 12.50 H new ATOM 265 N ALA A 41 -0.323 1.297 5.006 1.00 12.50 N ATOM 266 CA ALA A 41 1.110 1.552 4.915 1.00 12.50 C ATOM 267 C ALA A 41 1.879 0.272 4.609 1.00 12.50 C ATOM 268 O ALA A 41 1.573 -0.791 5.153 1.00 12.50 O ATOM 269 CB ALA A 41 1.614 2.152 6.225 1.00 50.00 C ATOM 0 H ALA A 41 -0.632 0.899 5.893 1.00 12.50 H new ATOM 0 HA ALA A 41 1.278 2.256 4.100 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.685 2.340 6.151 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.093 3.090 6.420 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.424 1.455 7.041 1.00 50.00 H new ATOM 275 N CYS A 42 2.878 0.390 3.736 1.00 12.50 N ATOM 276 CA CYS A 42 3.701 -0.756 3.355 1.00 12.50 C ATOM 277 C CYS A 42 4.339 -1.396 4.587 1.00 12.50 C ATOM 278 O CYS A 42 5.271 -0.844 5.175 1.00 12.50 O ATOM 279 CB CYS A 42 4.801 -0.316 2.373 1.00 12.50 C ATOM 280 SG CYS A 42 5.041 -1.627 1.056 1.00 12.50 S ATOM 0 H CYS A 42 3.136 1.265 3.280 1.00 12.50 H new ATOM 0 HA CYS A 42 3.058 -1.491 2.871 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.529 0.632 1.909 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.735 -0.152 2.910 1.00 12.50 H new ATOM 0 HG CYS A 42 5.182 -1.057 -0.104 1.00 12.50 H new ATOM 285 N ASP A 43 3.837 -2.568 4.963 1.00 12.50 N ATOM 286 CA ASP A 43 4.369 -3.281 6.118 1.00 12.50 C ATOM 287 C ASP A 43 5.519 -4.185 5.681 1.00 12.50 C ATOM 288 O ASP A 43 5.714 -5.273 6.220 1.00 12.50 O ATOM 289 CB ASP A 43 3.256 -4.112 6.781 1.00 12.50 C ATOM 290 CG ASP A 43 2.898 -3.528 8.149 1.00 12.50 C ATOM 291 OD1 ASP A 43 2.903 -2.314 8.279 1.00 12.50 O ATOM 292 OD2 ASP A 43 2.616 -4.307 9.047 1.00 12.50 O ATOM 0 H ASP A 43 3.068 -3.041 4.488 1.00 12.50 H new ATOM 0 HA ASP A 43 4.744 -2.560 6.844 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.373 -4.125 6.142 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.583 -5.146 6.894 1.00 12.50 H new ATOM 297 N ASN A 44 6.272 -3.720 4.685 1.00 12.50 N ATOM 298 CA ASN A 44 7.404 -4.481 4.156 1.00 12.50 C ATOM 299 C ASN A 44 8.716 -3.716 4.379 1.00 12.50 C ATOM 300 O ASN A 44 8.848 -2.560 3.980 1.00 12.50 O ATOM 301 CB ASN A 44 7.166 -4.766 2.661 1.00 12.50 C ATOM 302 CG ASN A 44 8.461 -4.711 1.851 1.00 12.50 C ATOM 303 OD1 ASN A 44 8.495 -4.097 0.786 1.00 12.50 O ATOM 304 ND2 ASN A 44 9.525 -5.330 2.274 1.00 12.50 N ATOM 0 H ASN A 44 6.119 -2.821 4.228 1.00 12.50 H new ATOM 0 HA ASN A 44 7.488 -5.431 4.684 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.710 -5.750 2.548 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.458 -4.039 2.262 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.383 -5.305 1.723 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.501 -5.840 3.157 1.00 12.50 H new ATOM 311 N PRO A 45 9.674 -4.349 5.026 1.00 12.50 N ATOM 312 CA PRO A 45 11.012 -3.745 5.342 1.00 12.50 C ATOM 313 C PRO A 45 11.628 -2.955 4.182 1.00 12.50 C ATOM 314 O PRO A 45 12.491 -2.102 4.397 1.00 12.50 O ATOM 315 CB PRO A 45 11.871 -4.962 5.688 1.00 25.00 C ATOM 316 CG PRO A 45 10.918 -5.966 6.240 1.00 25.00 C ATOM 317 CD PRO A 45 9.579 -5.730 5.536 1.00 25.00 C ATOM 0 HA PRO A 45 10.934 -3.008 6.142 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.382 -5.347 4.806 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.641 -4.707 6.416 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.276 -6.980 6.061 1.00 25.00 H new ATOM 0 HG3 PRO A 45 10.814 -5.850 7.319 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.424 -6.443 4.726 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.742 -5.843 6.225 1.00 25.00 H new ATOM 325 N ALA A 46 11.179 -3.239 2.965 1.00 12.50 N ATOM 326 CA ALA A 46 11.683 -2.547 1.784 1.00 12.50 C ATOM 327 C ALA A 46 10.693 -1.463 1.361 1.00 12.50 C ATOM 328 O ALA A 46 10.974 -0.277 1.509 1.00 12.50 O ATOM 329 CB ALA A 46 11.891 -3.545 0.641 1.00 50.00 C ATOM 0 H ALA A 46 10.467 -3.943 2.770 1.00 12.50 H new ATOM 0 HA ALA A 46 12.640 -2.082 2.022 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.267 -3.020 -0.237 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.612 -4.303 0.947 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.942 -4.023 0.398 1.00 50.00 H new ATOM 335 N CYS A 47 9.531 -1.903 0.857 1.00 12.50 N ATOM 336 CA CYS A 47 8.445 -1.009 0.419 1.00 12.50 C ATOM 337 C CYS A 47 8.928 0.440 0.231 1.00 12.50 C ATOM 338 O CYS A 47 9.025 1.196 1.200 1.00 12.50 O ATOM 339 CB CYS A 47 7.328 -1.023 1.471 1.00 12.50 C ATOM 340 SG CYS A 47 5.862 -2.007 0.918 1.00 12.50 S ATOM 0 H CYS A 47 9.315 -2.893 0.741 1.00 12.50 H new ATOM 0 HA CYS A 47 8.084 -1.373 -0.543 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.713 -1.439 2.402 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.018 0.000 1.683 1.00 12.50 H new ATOM 0 HG CYS A 47 4.828 -1.226 0.817 1.00 12.50 H new ATOM 345 N PRO A 48 9.220 0.837 -0.984 1.00 12.50 N ATOM 346 CA PRO A 48 9.695 2.225 -1.298 1.00 12.50 C ATOM 347 C PRO A 48 8.913 3.317 -0.555 1.00 12.50 C ATOM 348 O PRO A 48 9.481 4.344 -0.175 1.00 12.50 O ATOM 349 CB PRO A 48 9.494 2.327 -2.812 1.00 25.00 C ATOM 350 CG PRO A 48 9.636 0.927 -3.314 1.00 25.00 C ATOM 351 CD PRO A 48 9.133 0.007 -2.198 1.00 25.00 C ATOM 0 HA PRO A 48 10.725 2.383 -0.980 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.513 2.736 -3.054 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.234 2.986 -3.265 1.00 25.00 H new ATOM 0 HG2 PRO A 48 9.057 0.782 -4.226 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.675 0.707 -3.558 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.111 -0.323 -2.383 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.747 -0.890 -2.113 1.00 25.00 H new ATOM 359 N PHE A 49 7.618 3.085 -0.343 1.00 12.50 N ATOM 360 CA PHE A 49 6.774 4.051 0.368 1.00 12.50 C ATOM 361 C PHE A 49 6.069 3.358 1.533 1.00 12.50 C ATOM 362 O PHE A 49 6.338 2.189 1.810 1.00 12.50 O ATOM 363 CB PHE A 49 5.743 4.660 -0.592 1.00 50.00 C ATOM 364 CG PHE A 49 6.442 5.587 -1.559 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.685 6.920 -1.202 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.851 5.112 -2.811 1.00 50.00 C ATOM 367 CE1 PHE A 49 7.335 7.775 -2.101 1.00 50.00 C ATOM 368 CE2 PHE A 49 7.501 5.969 -3.709 1.00 50.00 C ATOM 369 CZ PHE A 49 7.743 7.300 -3.352 1.00 50.00 C ATOM 0 H PHE A 49 7.131 2.243 -0.650 1.00 12.50 H new ATOM 0 HA PHE A 49 7.400 4.854 0.758 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.227 3.870 -1.137 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.986 5.207 -0.030 1.00 50.00 H new ATOM 0 HD1 PHE A 49 6.372 7.287 -0.236 1.00 50.00 H new ATOM 0 HD2 PHE A 49 6.665 4.084 -3.085 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.522 8.803 -1.828 1.00 50.00 H new ATOM 0 HE2 PHE A 49 7.815 5.603 -4.675 1.00 50.00 H new ATOM 0 HZ PHE A 49 8.245 7.961 -4.043 1.00 50.00 H new ATOM 379 N GLU A 50 5.177 4.073 2.224 1.00 12.50 N ATOM 380 CA GLU A 50 4.466 3.483 3.358 1.00 12.50 C ATOM 381 C GLU A 50 3.014 3.964 3.412 1.00 12.50 C ATOM 382 O GLU A 50 2.452 4.134 4.493 1.00 12.50 O ATOM 383 CB GLU A 50 5.184 3.822 4.676 1.00 12.50 C ATOM 384 CG GLU A 50 6.039 2.625 5.112 1.00 12.50 C ATOM 385 CD GLU A 50 6.657 2.869 6.492 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.635 4.000 6.949 1.00 12.50 O ATOM 387 OE2 GLU A 50 7.148 1.913 7.071 1.00 12.50 O ATOM 0 H GLU A 50 4.934 5.043 2.023 1.00 12.50 H new ATOM 0 HA GLU A 50 4.461 2.401 3.224 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.812 4.703 4.545 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.454 4.063 5.449 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.425 1.725 5.138 1.00 12.50 H new ATOM 0 HG3 GLU A 50 6.829 2.451 4.381 1.00 12.50 H new ATOM 394 N TRP A 51 2.409 4.167 2.239 1.00 12.50 N ATOM 395 CA TRP A 51 1.015 4.611 2.158 1.00 12.50 C ATOM 396 C TRP A 51 0.450 4.341 0.759 1.00 12.50 C ATOM 397 O TRP A 51 1.027 4.754 -0.245 1.00 12.50 O ATOM 398 CB TRP A 51 0.910 6.105 2.482 1.00 12.50 C ATOM 399 CG TRP A 51 1.062 6.329 3.959 1.00 12.50 C ATOM 400 CD1 TRP A 51 2.014 7.107 4.525 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.262 5.796 5.063 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.854 7.087 5.898 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.793 6.293 6.280 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.853 4.940 5.132 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.238 5.956 7.516 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.413 4.600 6.375 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.870 5.107 7.564 1.00 12.50 C ATOM 0 H TRP A 51 2.861 4.031 1.335 1.00 12.50 H new ATOM 0 HA TRP A 51 0.433 4.050 2.889 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.680 6.656 1.942 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.053 6.490 2.146 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.776 7.655 3.990 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.449 7.598 6.550 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.281 4.542 4.224 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.662 6.349 8.428 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.269 3.943 6.415 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.308 4.842 8.515 1.00 12.50 H new ATOM 418 N PHE A 52 -0.671 3.617 0.709 1.00 12.50 N ATOM 419 CA PHE A 52 -1.321 3.262 -0.560 1.00 12.50 C ATOM 420 C PHE A 52 -2.812 3.042 -0.316 1.00 12.50 C ATOM 421 O PHE A 52 -3.199 2.719 0.802 1.00 12.50 O ATOM 422 CB PHE A 52 -0.714 1.966 -1.135 1.00 12.50 C ATOM 423 CG PHE A 52 0.797 2.005 -1.045 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.420 1.976 0.205 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.573 2.075 -2.209 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.813 2.023 0.298 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.971 2.118 -2.114 1.00 12.50 C ATOM 428 CZ PHE A 52 3.588 2.093 -0.859 1.00 12.50 C ATOM 0 H PHE A 52 -1.151 3.262 1.536 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.167 4.074 -1.271 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.095 1.104 -0.587 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.020 1.844 -2.174 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.823 1.917 1.103 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.095 2.096 -3.177 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.290 2.005 1.267 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.572 2.170 -3.010 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.665 2.128 -0.786 1.00 12.50 H new ATOM 438 N HIS A 53 -3.653 3.213 -1.348 1.00 12.50 N ATOM 439 CA HIS A 53 -5.095 3.010 -1.158 1.00 12.50 C ATOM 440 C HIS A 53 -5.568 1.689 -1.755 1.00 12.50 C ATOM 441 O HIS A 53 -4.855 1.043 -2.519 1.00 12.50 O ATOM 442 CB HIS A 53 -5.910 4.208 -1.674 1.00 12.50 C ATOM 443 CG HIS A 53 -6.269 4.094 -3.131 1.00 12.50 C ATOM 444 ND1 HIS A 53 -5.326 4.213 -4.132 1.00 12.50 N ATOM 445 CD2 HIS A 53 -7.479 3.973 -3.768 1.00 12.50 C ATOM 446 CE1 HIS A 53 -5.973 4.169 -5.309 1.00 12.50 C ATOM 447 NE2 HIS A 53 -7.288 4.022 -5.145 1.00 12.50 N ATOM 0 H HIS A 53 -3.372 3.482 -2.291 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.273 2.946 -0.084 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -6.824 4.298 -1.087 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -5.339 5.123 -1.517 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -4.320 4.316 -4.002 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -8.433 3.857 -3.275 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -5.487 4.244 -6.271 1.00 12.50 H new ATOM 456 N TYR A 54 -6.759 1.272 -1.333 1.00 12.50 N ATOM 457 CA TYR A 54 -7.325 -0.006 -1.752 1.00 12.50 C ATOM 458 C TYR A 54 -7.799 0.006 -3.200 1.00 12.50 C ATOM 459 O TYR A 54 -8.074 -1.048 -3.776 1.00 12.50 O ATOM 460 CB TYR A 54 -8.452 -0.389 -0.792 1.00 12.50 C ATOM 461 CG TYR A 54 -7.881 -0.491 0.616 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.493 -0.374 0.835 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.731 -0.705 1.704 1.00 12.50 C ATOM 464 CE1 TYR A 54 -5.974 -0.469 2.125 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.202 -0.800 2.999 1.00 12.50 C ATOM 466 CZ TYR A 54 -6.824 -0.683 3.210 1.00 50.00 C ATOM 467 OH TYR A 54 -6.307 -0.771 4.488 1.00 50.00 O ATOM 0 H TYR A 54 -7.353 1.805 -0.698 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.539 -0.760 -1.710 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.246 0.357 -0.825 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.895 -1.339 -1.090 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.829 -0.210 -0.001 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.796 -0.797 1.548 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -4.910 -0.377 2.285 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -8.862 -0.964 3.838 1.00 12.50 H new ATOM 0 HH TYR A 54 -5.875 0.076 4.725 1.00 50.00 H new ATOM 477 N GLY A 55 -7.823 1.185 -3.805 1.00 12.50 N ATOM 478 CA GLY A 55 -8.179 1.298 -5.213 1.00 12.50 C ATOM 479 C GLY A 55 -6.889 1.186 -6.007 1.00 12.50 C ATOM 480 O GLY A 55 -6.864 0.728 -7.150 1.00 12.50 O ATOM 0 H GLY A 55 -7.602 2.070 -3.348 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.877 0.511 -5.499 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.672 2.250 -5.411 1.00 12.50 H new ATOM 484 N CYS A 56 -5.809 1.581 -5.332 1.00 12.50 N ATOM 485 CA CYS A 56 -4.464 1.515 -5.879 1.00 12.50 C ATOM 486 C CYS A 56 -4.040 0.052 -5.966 1.00 12.50 C ATOM 487 O CYS A 56 -3.645 -0.438 -7.019 1.00 12.50 O ATOM 488 CB CYS A 56 -3.494 2.240 -4.932 1.00 12.50 C ATOM 489 SG CYS A 56 -2.763 3.712 -5.732 1.00 12.50 S ATOM 0 H CYS A 56 -5.849 1.957 -4.385 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.447 1.981 -6.864 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.022 2.540 -4.027 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.701 1.557 -4.627 1.00 12.50 H new ATOM 0 HG CYS A 56 -2.674 4.677 -4.866 1.00 12.50 H new ATOM 494 N VAL A 57 -4.130 -0.623 -4.825 1.00 12.50 N ATOM 495 CA VAL A 57 -3.760 -2.030 -4.716 1.00 12.50 C ATOM 496 C VAL A 57 -4.993 -2.932 -4.804 1.00 12.50 C ATOM 497 O VAL A 57 -5.856 -2.715 -5.649 1.00 12.50 O ATOM 498 CB VAL A 57 -3.040 -2.252 -3.390 1.00 12.50 C ATOM 499 CG1 VAL A 57 -1.877 -1.264 -3.259 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.023 -2.039 -2.238 1.00 12.50 C ATOM 0 H VAL A 57 -4.460 -0.212 -3.952 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.100 -2.288 -5.544 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.651 -3.270 -3.356 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.366 -1.427 -2.310 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.176 -1.417 -4.079 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.260 -0.244 -3.294 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.511 -2.197 -1.289 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.412 -1.022 -2.275 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.847 -2.746 -2.328 1.00 12.50 H new ATOM 510 N GLY A 58 -5.079 -3.937 -3.927 1.00 12.50 N ATOM 511 CA GLY A 58 -6.220 -4.850 -3.946 1.00 12.50 C ATOM 512 C GLY A 58 -6.497 -5.458 -2.569 1.00 12.50 C ATOM 513 O GLY A 58 -5.803 -6.376 -2.137 1.00 12.50 O ATOM 0 H GLY A 58 -4.384 -4.135 -3.207 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.105 -4.315 -4.290 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.032 -5.649 -4.663 1.00 12.50 H new ATOM 517 N LEU A 59 -7.536 -4.948 -1.895 1.00 12.50 N ATOM 518 CA LEU A 59 -7.927 -5.451 -0.582 1.00 12.50 C ATOM 519 C LEU A 59 -9.102 -4.661 -0.008 1.00 12.50 C ATOM 520 O LEU A 59 -9.047 -3.442 0.138 1.00 12.50 O ATOM 521 CB LEU A 59 -6.769 -5.452 0.445 1.00 12.50 C ATOM 522 CG LEU A 59 -5.741 -4.302 0.263 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.317 -3.066 -0.439 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.258 -3.877 1.650 1.00 12.50 C ATOM 0 H LEU A 59 -8.119 -4.186 -2.242 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.224 -6.486 -0.750 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.191 -5.389 1.448 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.244 -6.405 0.379 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.938 -4.684 -0.367 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.542 -2.305 -0.531 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.672 -3.344 -1.431 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.147 -2.669 0.146 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.533 -3.069 1.551 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.107 -3.533 2.241 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.789 -4.726 2.148 1.00 12.50 H new ATOM 536 N LYS A 60 -10.167 -5.371 0.342 1.00 12.50 N ATOM 537 CA LYS A 60 -11.338 -4.731 0.930 1.00 12.50 C ATOM 538 C LYS A 60 -11.114 -4.571 2.429 1.00 12.50 C ATOM 539 O LYS A 60 -11.320 -5.511 3.198 1.00 12.50 O ATOM 540 CB LYS A 60 -12.587 -5.579 0.673 1.00 50.00 C ATOM 541 CG LYS A 60 -12.803 -5.737 -0.834 1.00 50.00 C ATOM 542 CD LYS A 60 -14.017 -6.633 -1.080 1.00 50.00 C ATOM 543 CE LYS A 60 -14.136 -6.928 -2.573 1.00 50.00 C ATOM 544 NZ LYS A 60 -15.332 -7.783 -2.812 1.00 50.00 N ATOM 0 H LYS A 60 -10.245 -6.382 0.230 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.486 -3.752 0.475 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.475 -6.558 1.139 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.458 -5.107 1.127 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.957 -4.761 -1.295 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -11.917 -6.171 -1.296 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -13.915 -7.563 -0.521 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -14.923 -6.144 -0.722 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -14.222 -5.997 -3.134 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -13.237 -7.432 -2.929 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -15.416 -7.986 -3.829 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -15.231 -8.676 -2.288 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -16.185 -7.285 -2.487 1.00 50.00 H new ATOM 558 N GLN A 61 -10.664 -3.382 2.821 1.00 12.50 N ATOM 559 CA GLN A 61 -10.378 -3.080 4.224 1.00 12.50 C ATOM 560 C GLN A 61 -9.115 -3.811 4.684 1.00 12.50 C ATOM 561 O GLN A 61 -8.899 -4.973 4.337 1.00 12.50 O ATOM 562 CB GLN A 61 -11.562 -3.468 5.119 1.00 25.00 C ATOM 563 CG GLN A 61 -12.787 -2.624 4.752 1.00 25.00 C ATOM 564 CD GLN A 61 -13.878 -2.821 5.797 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.953 -2.066 6.766 1.00 50.00 O ATOM 566 NE2 GLN A 61 -14.731 -3.798 5.661 1.00 50.00 N ATOM 0 H GLN A 61 -10.488 -2.606 2.183 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.215 -2.006 4.310 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.789 -4.527 4.999 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.304 -3.315 6.167 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.511 -1.571 4.694 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.157 -2.911 3.768 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -14.667 -4.423 4.857 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.462 -3.938 6.358 1.00 50.00 H new ATOM 575 N ALA A 62 -8.279 -3.117 5.464 1.00 12.50 N ATOM 576 CA ALA A 62 -7.037 -3.712 5.962 1.00 12.50 C ATOM 577 C ALA A 62 -7.332 -4.988 6.751 1.00 12.50 C ATOM 578 O ALA A 62 -8.031 -4.946 7.765 1.00 12.50 O ATOM 579 CB ALA A 62 -6.294 -2.719 6.867 1.00 50.00 C ATOM 0 H ALA A 62 -8.438 -2.154 5.761 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.412 -3.957 5.103 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.373 -3.176 7.229 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.054 -1.819 6.300 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.926 -2.456 7.715 1.00 50.00 H new ATOM 585 N PRO A 63 -6.817 -6.114 6.308 1.00 16.66 N ATOM 586 CA PRO A 63 -7.031 -7.423 6.994 1.00 16.66 C ATOM 587 C PRO A 63 -6.752 -7.339 8.492 1.00 16.66 C ATOM 588 O PRO A 63 -5.982 -6.486 8.939 1.00 16.66 O ATOM 589 CB PRO A 63 -6.038 -8.364 6.307 1.00 16.66 C ATOM 590 CG PRO A 63 -5.799 -7.772 4.959 1.00 16.66 C ATOM 591 CD PRO A 63 -5.971 -6.259 5.109 1.00 16.66 C ATOM 0 HA PRO A 63 -8.065 -7.759 6.916 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.110 -8.438 6.874 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.443 -9.373 6.227 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -4.798 -8.015 4.601 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -6.504 -8.172 4.230 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -5.011 -5.759 5.235 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.445 -5.822 4.230 1.00 16.66 H new ATOM 599 N LYS A 64 -7.379 -8.228 9.259 1.00 25.00 N ATOM 600 CA LYS A 64 -7.193 -8.247 10.710 1.00 25.00 C ATOM 601 C LYS A 64 -5.710 -8.146 11.066 1.00 25.00 C ATOM 602 O LYS A 64 -5.340 -7.499 12.046 1.00 25.00 O ATOM 603 CB LYS A 64 -7.777 -9.535 11.297 1.00 25.00 C ATOM 604 CG LYS A 64 -7.838 -9.422 12.823 1.00 25.00 C ATOM 605 CD LYS A 64 -8.422 -10.708 13.415 1.00 25.00 C ATOM 606 CE LYS A 64 -8.518 -10.570 14.936 1.00 25.00 C ATOM 607 NZ LYS A 64 -9.003 -11.852 15.523 1.00 25.00 N ATOM 0 H LYS A 64 -8.017 -8.941 8.904 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.713 -7.388 11.133 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -8.775 -9.710 10.895 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -7.163 -10.389 11.010 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -6.840 -9.247 13.224 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -8.451 -8.568 13.109 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.409 -10.900 12.993 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -7.793 -11.559 13.155 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -7.543 -10.314 15.351 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -9.198 -9.759 15.196 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -9.068 -11.758 16.557 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -9.942 -12.078 15.136 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -8.338 -12.616 15.286 1.00 25.00 H new ATOM 621 N GLY A 65 -4.868 -8.785 10.257 1.00 25.00 N ATOM 622 CA GLY A 65 -3.428 -8.759 10.487 1.00 25.00 C ATOM 623 C GLY A 65 -2.805 -7.519 9.857 1.00 25.00 C ATOM 624 O GLY A 65 -2.937 -6.413 10.382 1.00 25.00 O ATOM 0 H GLY A 65 -5.157 -9.324 9.441 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -3.225 -8.770 11.558 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.971 -9.655 10.067 1.00 25.00 H new ATOM 628 N LYS A 66 -2.126 -7.715 8.730 1.00 12.50 N ATOM 629 CA LYS A 66 -1.485 -6.606 8.032 1.00 12.50 C ATOM 630 C LYS A 66 -1.610 -6.774 6.519 1.00 12.50 C ATOM 631 O LYS A 66 -2.006 -7.834 6.029 1.00 12.50 O ATOM 632 CB LYS A 66 -0.004 -6.533 8.424 1.00 12.50 C ATOM 633 CG LYS A 66 0.745 -7.728 7.827 1.00 12.50 C ATOM 634 CD LYS A 66 2.195 -7.733 8.314 1.00 12.50 C ATOM 635 CE LYS A 66 2.991 -8.745 7.489 1.00 12.50 C ATOM 636 NZ LYS A 66 4.249 -9.097 8.205 1.00 12.50 N ATOM 0 H LYS A 66 -2.006 -8.624 8.284 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.985 -5.681 8.320 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.432 -5.601 8.064 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.096 -6.534 9.509 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.253 -8.657 8.115 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.718 -7.677 6.738 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.630 -6.739 8.213 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.237 -7.993 9.372 1.00 12.50 H new ATOM 0 HE2 LYS A 66 2.394 -9.641 7.320 1.00 12.50 H new ATOM 0 HE3 LYS A 66 3.223 -8.328 6.509 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 4.977 -9.369 7.514 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 4.579 -8.276 8.751 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 4.070 -9.892 8.851 1.00 12.50 H new ATOM 650 N TRP A 67 -1.257 -5.719 5.791 1.00 99.99 N ATOM 651 CA TRP A 67 -1.313 -5.740 4.336 1.00 99.99 C ATOM 652 C TRP A 67 -0.007 -5.202 3.768 1.00 99.99 C ATOM 653 O TRP A 67 0.713 -4.463 4.439 1.00 99.99 O ATOM 654 CB TRP A 67 -2.495 -4.892 3.844 1.00 99.99 C ATOM 655 CG TRP A 67 -2.334 -4.568 2.391 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.840 -3.407 1.905 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.662 -5.388 1.232 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.856 -3.454 0.525 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.346 -4.658 0.061 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.199 -6.677 1.082 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.552 -5.190 -1.209 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.407 -7.217 -0.197 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.085 -6.472 -1.342 1.00 99.99 C ATOM 0 H TRP A 67 -0.929 -4.838 6.187 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.454 -6.766 3.995 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.429 -5.432 4.002 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.557 -3.971 4.424 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.489 -2.577 2.500 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.544 -2.692 -0.078 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.454 -7.257 1.957 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.300 -4.613 -2.087 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.817 -8.211 -0.300 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.250 -6.890 -2.324 1.00 99.99 H new ATOM 674 N TYR A 68 0.291 -5.576 2.534 1.00 99.99 N ATOM 675 CA TYR A 68 1.510 -5.122 1.891 1.00 99.99 C ATOM 676 C TYR A 68 1.198 -4.000 0.922 1.00 99.99 C ATOM 677 O TYR A 68 0.392 -4.161 0.012 1.00 99.99 O ATOM 678 CB TYR A 68 2.185 -6.285 1.180 1.00 99.99 C ATOM 679 CG TYR A 68 2.906 -7.115 2.216 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.128 -6.673 2.743 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.346 -8.317 2.664 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.789 -7.435 3.713 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.007 -9.077 3.637 1.00 99.99 C ATOM 684 CZ TYR A 68 4.229 -8.636 4.161 1.00 99.99 C ATOM 685 OH TYR A 68 4.880 -9.384 5.121 1.00 99.99 O ATOM 0 H TYR A 68 -0.291 -6.188 1.962 1.00 99.99 H new ATOM 0 HA TYR A 68 2.196 -4.739 2.647 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.446 -6.890 0.655 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.887 -5.918 0.431 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.559 -5.744 2.400 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.405 -8.658 2.259 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.732 -7.096 4.116 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.574 -10.004 3.984 1.00 99.99 H new ATOM 0 HH TYR A 68 4.356 -10.188 5.321 1.00 99.99 H new ATOM 695 N CYS A 69 1.832 -2.860 1.166 1.00 99.99 N ATOM 696 CA CYS A 69 1.636 -1.653 0.367 1.00 99.99 C ATOM 697 C CYS A 69 1.218 -1.927 -1.075 1.00 99.99 C ATOM 698 O CYS A 69 0.474 -1.137 -1.652 1.00 99.99 O ATOM 699 CB CYS A 69 2.910 -0.816 0.368 1.00 99.99 C ATOM 700 SG CYS A 69 4.393 -1.852 0.727 1.00 99.99 S ATOM 0 H CYS A 69 2.501 -2.744 1.928 1.00 99.99 H new ATOM 0 HA CYS A 69 0.814 -1.113 0.836 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.029 -0.330 -0.600 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.827 -0.025 1.113 1.00 99.99 H new ATOM 0 HG CYS A 69 5.460 -1.245 0.299 1.00 99.99 H new ATOM 705 N SER A 70 1.693 -3.018 -1.660 1.00 99.99 N ATOM 706 CA SER A 70 1.343 -3.333 -3.040 1.00 99.99 C ATOM 707 C SER A 70 1.772 -4.747 -3.404 1.00 99.99 C ATOM 708 O SER A 70 2.596 -5.354 -2.713 1.00 99.99 O ATOM 709 CB SER A 70 2.014 -2.333 -3.985 1.00 99.99 C ATOM 710 OG SER A 70 1.512 -2.518 -5.303 1.00 99.99 O ATOM 0 H SER A 70 2.313 -3.692 -1.210 1.00 99.99 H new ATOM 0 HA SER A 70 0.260 -3.265 -3.141 1.00 99.99 H new ATOM 0 HB2 SER A 70 1.821 -1.314 -3.650 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.095 -2.473 -3.973 1.00 99.99 H new ATOM 0 HG SER A 70 2.252 -2.736 -5.907 1.00 99.99 H new ATOM 716 N LYS A 71 1.212 -5.258 -4.501 1.00 99.99 N ATOM 717 CA LYS A 71 1.543 -6.599 -4.972 1.00 99.99 C ATOM 718 C LYS A 71 3.058 -6.783 -4.987 1.00 99.99 C ATOM 719 O LYS A 71 3.563 -7.899 -4.856 1.00 99.99 O ATOM 720 CB LYS A 71 0.974 -6.812 -6.379 1.00 99.99 C ATOM 721 CG LYS A 71 -0.558 -6.733 -6.331 1.00 99.99 C ATOM 722 CD LYS A 71 -1.155 -7.367 -7.593 1.00 99.99 C ATOM 723 CE LYS A 71 -0.690 -6.600 -8.835 1.00 99.99 C ATOM 724 NZ LYS A 71 -1.606 -6.897 -9.972 1.00 99.99 N ATOM 0 H LYS A 71 0.530 -4.764 -5.077 1.00 99.99 H new ATOM 0 HA LYS A 71 1.103 -7.334 -4.298 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.366 -6.056 -7.059 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.286 -7.782 -6.766 1.00 99.99 H new ATOM 0 HG2 LYS A 71 -0.929 -7.248 -5.445 1.00 99.99 H new ATOM 0 HG3 LYS A 71 -0.875 -5.693 -6.252 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -0.850 -8.411 -7.665 1.00 99.99 H new ATOM 0 HD3 LYS A 71 -2.243 -7.356 -7.535 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -0.680 -5.529 -8.632 1.00 99.99 H new ATOM 0 HE3 LYS A 71 0.330 -6.885 -9.091 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 -1.292 -6.377 -10.816 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 -1.594 -7.918 -10.170 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 -2.573 -6.604 -9.725 1.00 99.99 H new ATOM 738 N ASP A 72 3.774 -5.667 -5.124 1.00 99.99 N ATOM 739 CA ASP A 72 5.231 -5.690 -5.130 1.00 99.99 C ATOM 740 C ASP A 72 5.747 -5.517 -3.705 1.00 99.99 C ATOM 741 O ASP A 72 6.583 -6.285 -3.247 1.00 99.99 O ATOM 742 CB ASP A 72 5.783 -4.565 -6.018 1.00 99.99 C ATOM 743 CG ASP A 72 5.007 -3.270 -5.785 1.00 99.99 C ATOM 744 OD1 ASP A 72 3.996 -3.084 -6.441 1.00 99.99 O ATOM 745 OD2 ASP A 72 5.435 -2.485 -4.956 1.00 99.99 O ATOM 0 H ASP A 72 3.366 -4.738 -5.232 1.00 99.99 H new ATOM 0 HA ASP A 72 5.567 -6.647 -5.530 1.00 99.99 H new ATOM 0 HB2 ASP A 72 6.839 -4.407 -5.800 1.00 99.99 H new ATOM 0 HB3 ASP A 72 5.713 -4.854 -7.067 1.00 99.99 H new ATOM 750 N CYS A 73 5.218 -4.509 -3.012 1.00 12.50 N ATOM 751 CA CYS A 73 5.602 -4.232 -1.623 1.00 12.50 C ATOM 752 C CYS A 73 5.825 -5.549 -0.867 1.00 12.50 C ATOM 753 O CYS A 73 6.834 -5.715 -0.186 1.00 12.50 O ATOM 754 CB CYS A 73 4.482 -3.416 -0.958 1.00 12.50 C ATOM 755 SG CYS A 73 5.131 -2.219 0.314 1.00 12.50 S ATOM 0 H CYS A 73 4.520 -3.868 -3.389 1.00 12.50 H new ATOM 0 HA CYS A 73 6.532 -3.664 -1.600 1.00 12.50 H new ATOM 0 HB2 CYS A 73 3.934 -2.866 -1.723 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.774 -4.096 -0.485 1.00 12.50 H new ATOM 0 HG CYS A 73 4.217 -2.003 1.213 1.00 12.50 H new ATOM 760 N LYS A 74 4.885 -6.492 -1.010 1.00 12.50 N ATOM 761 CA LYS A 74 5.013 -7.790 -0.344 1.00 12.50 C ATOM 762 C LYS A 74 6.103 -8.633 -1.006 1.00 12.50 C ATOM 763 O LYS A 74 6.886 -9.297 -0.325 1.00 12.50 O ATOM 764 CB LYS A 74 3.670 -8.546 -0.362 1.00 16.66 C ATOM 765 CG LYS A 74 3.554 -9.438 -1.605 1.00 16.66 C ATOM 766 CD LYS A 74 2.147 -10.045 -1.660 1.00 50.00 C ATOM 767 CE LYS A 74 2.035 -10.993 -2.857 1.00 50.00 C ATOM 768 NZ LYS A 74 2.136 -10.210 -4.120 1.00 50.00 N ATOM 0 H LYS A 74 4.041 -6.382 -1.572 1.00 12.50 H new ATOM 0 HA LYS A 74 5.296 -7.611 0.693 1.00 12.50 H new ATOM 0 HB2 LYS A 74 3.581 -9.156 0.537 1.00 16.66 H new ATOM 0 HB3 LYS A 74 2.847 -7.832 -0.345 1.00 16.66 H new ATOM 0 HG2 LYS A 74 3.747 -8.855 -2.505 1.00 16.66 H new ATOM 0 HG3 LYS A 74 4.303 -10.229 -1.571 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.938 -10.585 -0.737 1.00 50.00 H new ATOM 0 HD3 LYS A 74 1.403 -9.253 -1.741 1.00 50.00 H new ATOM 0 HE2 LYS A 74 2.826 -11.742 -2.817 1.00 50.00 H new ATOM 0 HE3 LYS A 74 1.086 -11.529 -2.823 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 1.254 -10.309 -4.662 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 2.293 -9.207 -3.895 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 2.932 -10.566 -4.687 1.00 50.00 H new ATOM 782 N GLU A 75 6.150 -8.593 -2.337 1.00 12.50 N ATOM 783 CA GLU A 75 7.150 -9.349 -3.087 1.00 12.50 C ATOM 784 C GLU A 75 8.548 -8.806 -2.799 1.00 12.50 C ATOM 785 O GLU A 75 9.518 -9.563 -2.742 1.00 12.50 O ATOM 786 CB GLU A 75 6.851 -9.254 -4.588 1.00 50.00 C ATOM 787 CG GLU A 75 7.645 -10.321 -5.350 1.00 50.00 C ATOM 788 CD GLU A 75 7.325 -10.263 -6.846 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.478 -9.469 -7.231 1.00 50.00 O ATOM 790 OE2 GLU A 75 7.933 -11.017 -7.589 1.00 50.00 O ATOM 0 H GLU A 75 5.510 -8.048 -2.915 1.00 12.50 H new ATOM 0 HA GLU A 75 7.110 -10.393 -2.778 1.00 12.50 H new ATOM 0 HB2 GLU A 75 5.784 -9.389 -4.764 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.112 -8.262 -4.957 1.00 50.00 H new ATOM 0 HG2 GLU A 75 8.713 -10.168 -5.195 1.00 50.00 H new ATOM 0 HG3 GLU A 75 7.405 -11.310 -4.959 1.00 50.00 H new ATOM 797 N ILE A 76 8.637 -7.491 -2.607 1.00 16.66 N ATOM 798 CA ILE A 76 9.913 -6.847 -2.313 1.00 16.66 C ATOM 799 C ILE A 76 10.398 -7.273 -0.929 1.00 16.66 C ATOM 800 O ILE A 76 11.600 -7.374 -0.687 1.00 16.66 O ATOM 801 CB ILE A 76 9.760 -5.318 -2.377 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.229 -4.909 -3.760 1.00 50.00 C ATOM 803 CG2 ILE A 76 11.122 -4.653 -2.150 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.568 -3.529 -3.674 1.00 50.00 C ATOM 0 H ILE A 76 7.842 -6.853 -2.650 1.00 16.66 H new ATOM 0 HA ILE A 76 10.649 -7.154 -3.056 1.00 16.66 H new ATOM 0 HB ILE A 76 9.061 -4.998 -1.604 1.00 50.00 H new ATOM 0 HG12 ILE A 76 10.046 -4.887 -4.482 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.509 -5.646 -4.116 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.010 -3.570 -2.196 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.507 -4.937 -1.170 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.819 -4.979 -2.922 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.193 -3.243 -4.657 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.740 -3.566 -2.966 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.300 -2.795 -3.338 1.00 50.00 H new ATOM 816 N ALA A 77 9.449 -7.541 -0.031 1.00 50.00 N ATOM 817 CA ALA A 77 9.788 -7.978 1.321 1.00 50.00 C ATOM 818 C ALA A 77 10.506 -9.320 1.267 1.00 50.00 C ATOM 819 O ALA A 77 11.461 -9.556 2.007 1.00 50.00 O ATOM 820 CB ALA A 77 8.517 -8.106 2.170 1.00 50.00 C ATOM 0 H ALA A 77 8.449 -7.464 -0.214 1.00 50.00 H new ATOM 0 HA ALA A 77 10.445 -7.236 1.775 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.782 -8.432 3.176 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.016 -7.140 2.223 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.848 -8.837 1.716 1.00 50.00 H new ATOM 826 N ASN A 78 10.043 -10.190 0.373 1.00 50.00 N ATOM 827 CA ASN A 78 10.649 -11.506 0.211 1.00 50.00 C ATOM 828 C ASN A 78 12.077 -11.364 -0.311 1.00 50.00 C ATOM 829 O ASN A 78 12.950 -12.165 0.021 1.00 50.00 O ATOM 830 CB ASN A 78 9.820 -12.349 -0.762 1.00 50.00 C ATOM 831 CG ASN A 78 8.383 -12.474 -0.259 1.00 50.00 C ATOM 832 OD1 ASN A 78 8.135 -12.389 0.945 1.00 50.00 O ATOM 833 ND2 ASN A 78 7.417 -12.673 -1.112 1.00 50.00 N ATOM 0 H ASN A 78 9.254 -10.008 -0.247 1.00 50.00 H new ATOM 0 HA ASN A 78 10.674 -12.004 1.180 1.00 50.00 H new ATOM 0 HB2 ASN A 78 9.828 -11.890 -1.751 1.00 50.00 H new ATOM 0 HB3 ASN A 78 10.264 -13.339 -0.866 1.00 50.00 H new ATOM 0 HD21 ASN A 78 6.455 -12.758 -0.783 1.00 50.00 H new ATOM 0 HD22 ASN A 78 7.623 -12.743 -2.109 1.00 50.00 H new ATOM 926 N ALA P 1 -0.963 -3.594 9.823 1.00 0.00 N ATOM 927 CA ALA P 1 -0.230 -2.496 9.132 1.00 0.00 C ATOM 928 C ALA P 1 -0.937 -1.169 9.388 1.00 0.00 C ATOM 929 O ALA P 1 -2.162 -1.120 9.492 1.00 0.00 O ATOM 930 CB ALA P 1 -0.193 -2.780 7.625 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.337 -4.418 9.927 1.00 0.00 H new ATOM 0 H2 ALA P 1 -1.268 -3.270 10.763 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.797 -3.861 9.262 1.00 0.00 H new ATOM 0 HA ALA P 1 0.789 -2.439 9.516 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.343 -1.978 7.117 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.316 -3.727 7.446 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.211 -2.837 7.240 1.00 0.00 H new ATOM 938 N ARG P 2 -0.157 -0.091 9.477 1.00 0.00 N ATOM 939 CA ARG P 2 -0.725 1.238 9.703 1.00 0.00 C ATOM 940 C ARG P 2 -1.600 1.615 8.512 1.00 0.00 C ATOM 941 O ARG P 2 -1.095 1.803 7.407 1.00 0.00 O ATOM 942 CB ARG P 2 0.388 2.287 9.881 1.00 0.00 C ATOM 943 CG ARG P 2 1.697 1.619 10.333 1.00 0.00 C ATOM 944 CD ARG P 2 2.574 1.338 9.108 1.00 0.00 C ATOM 945 NE ARG P 2 3.902 0.882 9.512 1.00 0.00 N ATOM 946 CZ ARG P 2 4.971 1.675 9.423 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.843 2.922 9.052 1.00 0.00 N ATOM 948 NH2 ARG P 2 6.151 1.207 9.721 1.00 0.00 N ATOM 0 H ARG P 2 0.860 -0.111 9.397 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.322 1.216 10.614 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.549 2.816 8.942 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.080 3.030 10.617 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.226 2.267 11.032 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.481 0.690 10.860 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.100 0.582 8.482 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.663 2.241 8.504 1.00 0.00 H new ATOM 0 HE ARG P 2 4.014 -0.066 9.871 1.00 0.00 H new ATOM 0 HH11 ARG P 2 3.921 3.295 8.828 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.666 3.522 8.987 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.254 0.238 10.021 1.00 0.00 H new ATOM 0 HH22 ARG P 2 6.971 1.810 9.654 1.00 0.00 H new ATOM 962 N THR P 3 -2.913 1.692 8.727 1.00 0.00 N ATOM 963 CA THR P 3 -3.829 2.010 7.633 1.00 0.00 C ATOM 964 C THR P 3 -4.709 3.218 7.944 1.00 0.00 C ATOM 965 O THR P 3 -4.837 3.640 9.095 1.00 0.00 O ATOM 966 CB THR P 3 -4.727 0.800 7.344 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.691 0.667 8.380 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.885 -0.477 7.265 1.00 0.00 C ATOM 0 H THR P 3 -3.360 1.542 9.631 1.00 0.00 H new ATOM 0 HA THR P 3 -3.219 2.255 6.763 1.00 0.00 H new ATOM 0 HB THR P 3 -5.231 0.953 6.390 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.266 -0.105 8.195 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.534 -1.328 7.060 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.150 -0.379 6.466 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.371 -0.633 8.213 1.00 0.00 H new