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 29 CYS SG : rot -149:sc= -37.6! USER MOD Set 1.2: A 31 CYS SG : rot 99:sc= -40.1! USER MOD Set 1.3: A 33 ASN : amide:sc= -7.97! C(o=-1.5e+02!,f=-1.5e+02!) USER MOD Set 1.4: A 36 TYR OH : rot -148:sc= -3.25! USER MOD Set 1.5: A 53 HIS : no HD1:sc= -19.3! C(o=-1.5e+02!,f=-1.5e+02!) USER MOD Set 1.6: A 56 CYS SG : rot -114:sc= -40.2! USER MOD Set 2.1: A 42 CYS SG : rot 26:sc= -62.4! USER MOD Set 2.2: A 44 ASN : amide:sc= -14.5! C(o=-2.4e+02!,f=-4.1e+02!) USER MOD Set 2.3: A 47 CYS SG : rot -95:sc= -48.6! USER MOD Set 2.4: A 69 CYS SG : rot 140:sc= -62.9! USER MOD Set 2.5: A 73 CYS SG : rot -159:sc= -48.8! USER MOD Single : A 28 TYR OH : rot 30:sc= -0.0315 USER MOD Single : A 35 SER OG : rot -65:sc= -0.963! USER MOD Single : A 39 MET CE :methyl 168:sc= -4.69! (180deg=-4.91!) USER MOD Single : A 54 TYR OH : rot 180:sc= -0.164 USER MOD Single : A 60 LYS NZ :NH3+ 165:sc=-0.00363 (180deg=-0.125) USER MOD Single : A 61 GLN : amide:sc= -1.18! K(o=-1.2!,f=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -118:sc= 0.764 (180deg=-1.23) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot 5:sc= 1.1 USER MOD Single : A 71 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 74 LYS NZ :NH3+ -141:sc= 0.0231 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -1.09 X(o=-1.1,f=-1.3!) USER MOD Single : P 1 ALA N :NH3+ -176:sc= -0.491 (180deg=-0.525) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 25 -4.318 17.330 0.270 1.00 50.00 N ATOM 19 CA GLU A 25 -4.195 16.402 -0.849 1.00 50.00 C ATOM 20 C GLU A 25 -2.738 16.030 -1.105 1.00 50.00 C ATOM 21 O GLU A 25 -1.947 16.856 -1.557 1.00 50.00 O ATOM 22 CB GLU A 25 -4.811 17.041 -2.096 1.00 50.00 C ATOM 23 CG GLU A 25 -6.339 16.999 -1.971 1.00 50.00 C ATOM 24 CD GLU A 25 -7.009 17.304 -3.313 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.314 17.704 -4.234 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.215 17.133 -3.397 1.00 50.00 O ATOM 0 HA GLU A 25 -4.727 15.483 -0.604 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.469 18.071 -2.200 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.491 16.507 -2.991 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -6.652 16.016 -1.620 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -6.666 17.723 -1.225 1.00 50.00 H new ATOM 33 N GLU A 26 -2.399 14.774 -0.809 1.00 12.50 N ATOM 34 CA GLU A 26 -1.035 14.281 -0.998 1.00 12.50 C ATOM 35 C GLU A 26 -1.042 12.931 -1.720 1.00 12.50 C ATOM 36 O GLU A 26 -1.775 12.022 -1.336 1.00 12.50 O ATOM 37 CB GLU A 26 -0.354 14.119 0.365 1.00 12.50 C ATOM 38 CG GLU A 26 -0.308 15.466 1.096 1.00 12.50 C ATOM 39 CD GLU A 26 0.495 16.486 0.290 1.00 50.00 C ATOM 40 OE1 GLU A 26 1.587 16.150 -0.140 1.00 50.00 O ATOM 41 OE2 GLU A 26 0.008 17.591 0.118 1.00 50.00 O ATOM 0 H GLU A 26 -3.049 14.081 -0.438 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.488 15.003 -1.605 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -0.896 13.389 0.966 1.00 12.50 H new ATOM 0 HB3 GLU A 26 0.657 13.735 0.231 1.00 12.50 H new ATOM 0 HG2 GLU A 26 -1.321 15.835 1.254 1.00 12.50 H new ATOM 0 HG3 GLU A 26 0.141 15.337 2.081 1.00 12.50 H new ATOM 48 N VAL A 27 -0.210 12.809 -2.757 1.00 12.50 N ATOM 49 CA VAL A 27 -0.118 11.563 -3.519 1.00 12.50 C ATOM 50 C VAL A 27 0.668 10.523 -2.729 1.00 12.50 C ATOM 51 O VAL A 27 1.598 10.864 -1.999 1.00 12.50 O ATOM 52 CB VAL A 27 0.557 11.826 -4.872 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.800 10.506 -5.613 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.351 12.720 -5.719 1.00 16.66 C ATOM 0 H VAL A 27 0.406 13.553 -3.086 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.123 11.180 -3.696 1.00 12.50 H new ATOM 0 HB VAL A 27 1.515 12.317 -4.702 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.279 10.709 -6.571 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.446 9.865 -5.013 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -0.152 10.004 -5.783 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.122 12.911 -6.682 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.307 12.221 -5.877 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.516 13.665 -5.202 1.00 16.66 H new ATOM 64 N TYR A 28 0.280 9.256 -2.865 1.00 12.50 N ATOM 65 CA TYR A 28 0.951 8.182 -2.143 1.00 12.50 C ATOM 66 C TYR A 28 1.175 6.959 -3.039 1.00 12.50 C ATOM 67 O TYR A 28 2.279 6.751 -3.549 1.00 12.50 O ATOM 68 CB TYR A 28 0.117 7.777 -0.924 1.00 12.50 C ATOM 69 CG TYR A 28 0.082 8.910 0.076 1.00 12.50 C ATOM 70 CD1 TYR A 28 1.216 9.200 0.845 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.087 9.661 0.245 1.00 12.50 C ATOM 72 CE1 TYR A 28 1.183 10.239 1.780 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.119 10.703 1.181 1.00 12.50 C ATOM 74 CZ TYR A 28 0.016 10.991 1.949 1.00 12.50 C ATOM 75 OH TYR A 28 -0.019 12.014 2.874 1.00 12.50 O ATOM 0 H TYR A 28 -0.488 8.952 -3.463 1.00 12.50 H new ATOM 0 HA TYR A 28 1.925 8.551 -1.821 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -0.897 7.523 -1.234 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.542 6.886 -0.462 1.00 12.50 H new ATOM 0 HD1 TYR A 28 2.118 8.620 0.716 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -1.963 9.438 -0.345 1.00 12.50 H new ATOM 0 HE1 TYR A 28 2.059 10.461 2.372 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.020 11.285 1.310 1.00 12.50 H new ATOM 0 HH TYR A 28 0.877 12.399 2.970 1.00 12.50 H new ATOM 85 N CYS A 29 0.128 6.148 -3.212 1.00 12.50 N ATOM 86 CA CYS A 29 0.221 4.934 -4.032 1.00 12.50 C ATOM 87 C CYS A 29 0.768 5.247 -5.423 1.00 12.50 C ATOM 88 O CYS A 29 0.633 6.370 -5.914 1.00 12.50 O ATOM 89 CB CYS A 29 -1.165 4.256 -4.106 1.00 12.50 C ATOM 90 SG CYS A 29 -1.810 4.178 -5.821 1.00 12.50 S ATOM 0 H CYS A 29 -0.790 6.308 -2.798 1.00 12.50 H new ATOM 0 HA CYS A 29 0.923 4.243 -3.566 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -1.096 3.247 -3.700 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.869 4.804 -3.480 1.00 12.50 H new ATOM 0 HG CYS A 29 -3.108 4.240 -5.800 1.00 12.50 H new ATOM 95 N PHE A 30 1.397 4.245 -6.048 1.00 12.50 N ATOM 96 CA PHE A 30 1.977 4.412 -7.388 1.00 12.50 C ATOM 97 C PHE A 30 0.906 4.772 -8.410 1.00 12.50 C ATOM 98 O PHE A 30 1.158 4.776 -9.614 1.00 12.50 O ATOM 99 CB PHE A 30 2.672 3.123 -7.833 1.00 16.66 C ATOM 100 CG PHE A 30 3.617 2.649 -6.757 1.00 16.66 C ATOM 101 CD1 PHE A 30 4.622 3.499 -6.279 1.00 16.66 C ATOM 102 CD2 PHE A 30 3.491 1.354 -6.242 1.00 16.66 C ATOM 103 CE1 PHE A 30 5.500 3.053 -5.283 1.00 50.00 C ATOM 104 CE2 PHE A 30 4.368 0.908 -5.248 1.00 50.00 C ATOM 105 CZ PHE A 30 5.373 1.757 -4.768 1.00 50.00 C ATOM 0 H PHE A 30 1.518 3.313 -5.651 1.00 12.50 H new ATOM 0 HA PHE A 30 2.703 5.223 -7.332 1.00 12.50 H new ATOM 0 HB2 PHE A 30 1.929 2.353 -8.041 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.220 3.296 -8.759 1.00 16.66 H new ATOM 0 HD1 PHE A 30 4.720 4.498 -6.678 1.00 16.66 H new ATOM 0 HD2 PHE A 30 2.716 0.699 -6.612 1.00 16.66 H new ATOM 0 HE1 PHE A 30 6.274 3.708 -4.912 1.00 50.00 H new ATOM 0 HE2 PHE A 30 4.270 -0.091 -4.850 1.00 50.00 H new ATOM 0 HZ PHE A 30 6.050 1.412 -4.001 1.00 50.00 H new ATOM 115 N CYS A 31 -0.279 5.079 -7.918 1.00 12.50 N ATOM 116 CA CYS A 31 -1.391 5.452 -8.769 1.00 12.50 C ATOM 117 C CYS A 31 -1.288 6.927 -9.130 1.00 12.50 C ATOM 118 O CYS A 31 -2.070 7.443 -9.929 1.00 12.50 O ATOM 119 CB CYS A 31 -2.697 5.184 -8.031 1.00 12.50 C ATOM 120 SG CYS A 31 -2.346 4.180 -6.540 1.00 12.50 S ATOM 0 H CYS A 31 -0.497 5.077 -6.922 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.367 4.863 -9.686 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -3.169 6.125 -7.748 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.396 4.659 -8.682 1.00 12.50 H new ATOM 0 HG CYS A 31 -2.291 4.955 -5.498 1.00 12.50 H new ATOM 125 N ARG A 32 -0.301 7.592 -8.528 1.00 12.50 N ATOM 126 CA ARG A 32 -0.057 9.013 -8.767 1.00 12.50 C ATOM 127 C ARG A 32 -1.276 9.856 -8.410 1.00 12.50 C ATOM 128 O ARG A 32 -1.622 10.797 -9.124 1.00 12.50 O ATOM 129 CB ARG A 32 0.318 9.258 -10.235 1.00 12.50 C ATOM 130 CG ARG A 32 1.721 8.703 -10.518 1.00 12.50 C ATOM 131 CD ARG A 32 2.099 8.932 -11.991 1.00 50.00 C ATOM 132 NE ARG A 32 1.085 8.378 -12.890 1.00 50.00 N ATOM 133 CZ ARG A 32 0.907 7.063 -13.024 1.00 50.00 C ATOM 134 NH1 ARG A 32 1.602 6.221 -12.307 1.00 50.00 N ATOM 135 NH2 ARG A 32 0.023 6.613 -13.869 1.00 50.00 N ATOM 0 H ARG A 32 0.347 7.164 -7.866 1.00 12.50 H new ATOM 0 HA ARG A 32 0.772 9.311 -8.125 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -0.410 8.779 -10.890 1.00 12.50 H new ATOM 0 HB3 ARG A 32 0.289 10.326 -10.453 1.00 12.50 H new ATOM 0 HG2 ARG A 32 2.449 9.189 -9.869 1.00 12.50 H new ATOM 0 HG3 ARG A 32 1.751 7.638 -10.289 1.00 12.50 H new ATOM 0 HD2 ARG A 32 2.211 10.000 -12.179 1.00 50.00 H new ATOM 0 HD3 ARG A 32 3.064 8.469 -12.198 1.00 50.00 H new ATOM 0 HE ARG A 32 0.498 9.015 -13.429 1.00 50.00 H new ATOM 0 HH11 ARG A 32 2.289 6.567 -11.637 1.00 50.00 H new ATOM 0 HH12 ARG A 32 1.458 5.217 -12.417 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -0.530 7.266 -14.425 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -0.116 5.608 -13.975 1.00 50.00 H new ATOM 149 N ASN A 33 -1.913 9.534 -7.296 1.00 12.50 N ATOM 150 CA ASN A 33 -3.068 10.296 -6.857 1.00 12.50 C ATOM 151 C ASN A 33 -3.109 10.360 -5.337 1.00 12.50 C ATOM 152 O ASN A 33 -2.408 9.619 -4.651 1.00 12.50 O ATOM 153 CB ASN A 33 -4.362 9.690 -7.400 1.00 12.50 C ATOM 154 CG ASN A 33 -4.343 8.186 -7.240 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.730 7.463 -8.160 1.00 50.00 O ATOM 156 ND2 ASN A 33 -3.917 7.665 -6.117 1.00 50.00 N ATOM 0 H ASN A 33 -1.653 8.759 -6.686 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.978 11.309 -7.250 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -5.218 10.108 -6.871 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -4.480 9.949 -8.452 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -3.903 6.652 -5.998 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -3.599 8.272 -5.362 1.00 50.00 H new ATOM 163 N VAL A 34 -3.908 11.285 -4.827 1.00 12.50 N ATOM 164 CA VAL A 34 -4.016 11.504 -3.393 1.00 12.50 C ATOM 165 C VAL A 34 -4.631 10.318 -2.649 1.00 12.50 C ATOM 166 O VAL A 34 -5.119 9.359 -3.248 1.00 12.50 O ATOM 167 CB VAL A 34 -4.852 12.759 -3.156 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.115 12.940 -1.667 1.00 12.50 C ATOM 169 CG2 VAL A 34 -4.085 13.968 -3.686 1.00 12.50 C ATOM 0 H VAL A 34 -4.495 11.900 -5.390 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.008 11.624 -2.997 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.807 12.663 -3.673 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -5.712 13.838 -1.510 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.655 12.074 -1.285 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.166 13.038 -1.139 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.672 14.872 -3.523 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.133 14.054 -3.161 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.901 13.843 -4.753 1.00 12.50 H new ATOM 179 N SER A 35 -4.591 10.417 -1.321 1.00 12.50 N ATOM 180 CA SER A 35 -5.133 9.393 -0.446 1.00 12.50 C ATOM 181 C SER A 35 -6.633 9.617 -0.240 1.00 12.50 C ATOM 182 O SER A 35 -7.062 10.108 0.802 1.00 12.50 O ATOM 183 CB SER A 35 -4.403 9.435 0.906 1.00 12.50 C ATOM 184 OG SER A 35 -5.278 9.018 1.946 1.00 12.50 O ATOM 0 H SER A 35 -4.181 11.210 -0.828 1.00 12.50 H new ATOM 0 HA SER A 35 -4.986 8.415 -0.904 1.00 12.50 H new ATOM 0 HB2 SER A 35 -3.527 8.787 0.875 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.046 10.445 1.104 1.00 12.50 H new ATOM 0 HG SER A 35 -6.009 9.664 2.037 1.00 12.50 H new ATOM 190 N TYR A 36 -7.421 9.253 -1.251 1.00 12.50 N ATOM 191 CA TYR A 36 -8.877 9.406 -1.180 1.00 12.50 C ATOM 192 C TYR A 36 -9.362 9.151 0.246 1.00 12.50 C ATOM 193 O TYR A 36 -10.052 9.984 0.845 1.00 12.50 O ATOM 194 CB TYR A 36 -9.600 8.415 -2.125 1.00 12.50 C ATOM 195 CG TYR A 36 -8.732 7.983 -3.290 1.00 12.50 C ATOM 196 CD1 TYR A 36 -7.479 7.394 -3.063 1.00 12.50 C ATOM 197 CD2 TYR A 36 -9.198 8.152 -4.600 1.00 12.50 C ATOM 198 CE1 TYR A 36 -6.692 6.986 -4.137 1.00 12.50 C ATOM 199 CE2 TYR A 36 -8.408 7.742 -5.672 1.00 12.50 C ATOM 200 CZ TYR A 36 -7.158 7.158 -5.440 1.00 12.50 C ATOM 201 OH TYR A 36 -6.395 6.739 -6.505 1.00 12.50 O ATOM 0 H TYR A 36 -7.080 8.852 -2.125 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.111 10.425 -1.487 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -9.905 7.535 -1.558 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.509 8.880 -2.507 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -7.124 7.257 -2.052 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.165 8.598 -4.778 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -5.725 6.538 -3.962 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -8.761 7.875 -6.684 1.00 12.50 H new ATOM 0 HH TYR A 36 -6.552 7.328 -7.272 1.00 12.50 H new ATOM 211 N GLY A 37 -8.997 7.986 0.782 1.00 16.66 N ATOM 212 CA GLY A 37 -9.390 7.616 2.137 1.00 16.66 C ATOM 213 C GLY A 37 -8.907 6.211 2.502 1.00 16.66 C ATOM 214 O GLY A 37 -8.088 6.038 3.409 1.00 16.66 O ATOM 0 H GLY A 37 -8.432 7.287 0.299 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -8.980 8.337 2.844 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -10.475 7.663 2.227 1.00 16.66 H new ATOM 218 N PRO A 38 -9.406 5.211 1.815 1.00 12.50 N ATOM 219 CA PRO A 38 -9.033 3.786 2.063 1.00 12.50 C ATOM 220 C PRO A 38 -7.578 3.515 1.706 1.00 12.50 C ATOM 221 O PRO A 38 -7.284 3.040 0.611 1.00 12.50 O ATOM 222 CB PRO A 38 -9.988 2.995 1.158 1.00 50.00 C ATOM 223 CG PRO A 38 -10.434 3.951 0.103 1.00 50.00 C ATOM 224 CD PRO A 38 -10.383 5.341 0.724 1.00 50.00 C ATOM 0 HA PRO A 38 -9.122 3.509 3.114 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.486 2.133 0.718 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.838 2.614 1.725 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.785 3.893 -0.771 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.443 3.714 -0.233 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.071 6.091 -0.003 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.360 5.646 1.098 1.00 50.00 H new ATOM 232 N MET A 39 -6.669 3.831 2.632 1.00 12.50 N ATOM 233 CA MET A 39 -5.243 3.620 2.388 1.00 12.50 C ATOM 234 C MET A 39 -4.642 2.614 3.360 1.00 12.50 C ATOM 235 O MET A 39 -5.303 2.129 4.276 1.00 12.50 O ATOM 236 CB MET A 39 -4.452 4.927 2.526 1.00 12.50 C ATOM 237 CG MET A 39 -5.145 6.078 1.794 1.00 12.50 C ATOM 238 SD MET A 39 -4.948 5.887 0.005 1.00 12.50 S ATOM 239 CE MET A 39 -3.159 6.161 -0.102 1.00 12.50 C ATOM 0 H MET A 39 -6.892 4.228 3.545 1.00 12.50 H new ATOM 0 HA MET A 39 -5.169 3.238 1.370 1.00 12.50 H new ATOM 0 HB2 MET A 39 -4.342 5.178 3.581 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.448 4.791 2.125 1.00 12.50 H new ATOM 0 HG2 MET A 39 -6.204 6.097 2.051 1.00 12.50 H new ATOM 0 HG3 MET A 39 -4.722 7.030 2.115 1.00 12.50 H new ATOM 0 HE1 MET A 39 -2.806 5.876 -1.093 1.00 12.50 H new ATOM 0 HE2 MET A 39 -2.941 7.215 0.072 1.00 12.50 H new ATOM 0 HE3 MET A 39 -2.653 5.557 0.651 1.00 12.50 H new ATOM 249 N VAL A 40 -3.358 2.344 3.143 1.00 12.50 N ATOM 250 CA VAL A 40 -2.587 1.432 3.976 1.00 12.50 C ATOM 251 C VAL A 40 -1.108 1.725 3.783 1.00 12.50 C ATOM 252 O VAL A 40 -0.691 2.135 2.701 1.00 12.50 O ATOM 253 CB VAL A 40 -2.856 -0.028 3.605 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.555 -0.245 2.117 1.00 12.50 C ATOM 255 CG2 VAL A 40 -1.949 -0.935 4.449 1.00 12.50 C ATOM 0 H VAL A 40 -2.822 2.755 2.379 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.882 1.581 5.015 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.901 -0.269 3.798 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.747 -1.285 1.855 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.194 0.404 1.518 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.510 -0.008 1.919 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.135 -1.977 4.190 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.905 -0.692 4.250 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.162 -0.780 5.507 1.00 12.50 H new ATOM 265 N ALA A 41 -0.319 1.523 4.829 1.00 12.50 N ATOM 266 CA ALA A 41 1.112 1.784 4.746 1.00 12.50 C ATOM 267 C ALA A 41 1.891 0.499 4.487 1.00 12.50 C ATOM 268 O ALA A 41 1.665 -0.516 5.143 1.00 12.50 O ATOM 269 CB ALA A 41 1.593 2.433 6.045 1.00 50.00 C ATOM 0 H ALA A 41 -0.640 1.183 5.736 1.00 12.50 H new ATOM 0 HA ALA A 41 1.290 2.462 3.911 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.664 2.627 5.980 1.00 50.00 H new ATOM 0 HB2 ALA A 41 1.063 3.373 6.200 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.396 1.762 6.881 1.00 50.00 H new ATOM 275 N CYS A 42 2.815 0.559 3.525 1.00 12.50 N ATOM 276 CA CYS A 42 3.637 -0.601 3.181 1.00 12.50 C ATOM 277 C CYS A 42 4.278 -1.191 4.434 1.00 12.50 C ATOM 278 O CYS A 42 5.200 -0.607 5.003 1.00 12.50 O ATOM 279 CB CYS A 42 4.745 -0.200 2.189 1.00 12.50 C ATOM 280 SG CYS A 42 5.070 -1.617 1.008 1.00 12.50 S ATOM 0 H CYS A 42 3.011 1.394 2.974 1.00 12.50 H new ATOM 0 HA CYS A 42 2.991 -1.347 2.720 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.446 0.689 1.634 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.657 0.053 2.729 1.00 12.50 H new ATOM 0 HG CYS A 42 4.004 -2.354 0.911 1.00 12.50 H new ATOM 285 N ASP A 43 3.786 -2.352 4.858 1.00 12.50 N ATOM 286 CA ASP A 43 4.326 -3.007 6.043 1.00 12.50 C ATOM 287 C ASP A 43 5.402 -4.004 5.641 1.00 12.50 C ATOM 288 O ASP A 43 5.379 -5.172 6.033 1.00 12.50 O ATOM 289 CB ASP A 43 3.206 -3.702 6.824 1.00 12.50 C ATOM 290 CG ASP A 43 2.772 -2.814 7.987 1.00 12.50 C ATOM 291 OD1 ASP A 43 2.400 -1.680 7.734 1.00 12.50 O ATOM 292 OD2 ASP A 43 2.827 -3.276 9.113 1.00 12.50 O ATOM 0 H ASP A 43 3.023 -2.853 4.404 1.00 12.50 H new ATOM 0 HA ASP A 43 4.776 -2.254 6.690 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.359 -3.900 6.167 1.00 12.50 H new ATOM 0 HB3 ASP A 43 3.552 -4.666 7.197 1.00 12.50 H new ATOM 297 N ASN A 44 6.350 -3.514 4.854 1.00 12.50 N ATOM 298 CA ASN A 44 7.458 -4.332 4.383 1.00 12.50 C ATOM 299 C ASN A 44 8.777 -3.645 4.737 1.00 12.50 C ATOM 300 O ASN A 44 8.934 -2.447 4.493 1.00 12.50 O ATOM 301 CB ASN A 44 7.337 -4.521 2.861 1.00 12.50 C ATOM 302 CG ASN A 44 8.708 -4.673 2.201 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.645 -5.192 2.806 1.00 12.50 O ATOM 304 ND2 ASN A 44 8.878 -4.252 0.979 1.00 12.50 N ATOM 0 H ASN A 44 6.373 -2.548 4.527 1.00 12.50 H new ATOM 0 HA ASN A 44 7.433 -5.311 4.861 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.732 -5.403 2.650 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.817 -3.666 2.428 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.786 -4.353 0.526 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.103 -3.821 0.475 1.00 12.50 H new ATOM 311 N PRO A 45 9.717 -4.371 5.302 1.00 12.50 N ATOM 312 CA PRO A 45 11.046 -3.810 5.690 1.00 12.50 C ATOM 313 C PRO A 45 11.590 -2.851 4.630 1.00 12.50 C ATOM 314 O PRO A 45 12.343 -1.927 4.940 1.00 12.50 O ATOM 315 CB PRO A 45 11.923 -5.051 5.825 1.00 25.00 C ATOM 316 CG PRO A 45 10.988 -6.144 6.230 1.00 25.00 C ATOM 317 CD PRO A 45 9.619 -5.803 5.633 1.00 25.00 C ATOM 0 HA PRO A 45 11.003 -3.216 6.603 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.421 -5.286 4.884 1.00 25.00 H new ATOM 0 HB3 PRO A 45 12.704 -4.903 6.571 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.340 -7.108 5.863 1.00 25.00 H new ATOM 0 HG3 PRO A 45 10.928 -6.218 7.316 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.410 -6.403 4.748 1.00 25.00 H new ATOM 0 HD3 PRO A 45 8.815 -5.993 6.344 1.00 25.00 H new ATOM 325 N ALA A 46 11.173 -3.068 3.383 1.00 12.50 N ATOM 326 CA ALA A 46 11.581 -2.213 2.276 1.00 12.50 C ATOM 327 C ALA A 46 10.396 -1.344 1.856 1.00 12.50 C ATOM 328 O ALA A 46 10.168 -0.286 2.443 1.00 12.50 O ATOM 329 CB ALA A 46 12.067 -3.064 1.099 1.00 50.00 C ATOM 0 H ALA A 46 10.551 -3.832 3.117 1.00 12.50 H new ATOM 0 HA ALA A 46 12.404 -1.573 2.592 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.369 -2.412 0.279 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.918 -3.669 1.414 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.261 -3.718 0.765 1.00 50.00 H new ATOM 335 N CYS A 47 9.629 -1.804 0.858 1.00 12.50 N ATOM 336 CA CYS A 47 8.453 -1.061 0.394 1.00 12.50 C ATOM 337 C CYS A 47 8.837 0.398 0.082 1.00 12.50 C ATOM 338 O CYS A 47 8.857 1.244 0.977 1.00 12.50 O ATOM 339 CB CYS A 47 7.372 -1.086 1.490 1.00 12.50 C ATOM 340 SG CYS A 47 5.870 -2.026 0.961 1.00 12.50 S ATOM 0 H CYS A 47 9.800 -2.678 0.362 1.00 12.50 H new ATOM 0 HA CYS A 47 8.069 -1.527 -0.514 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.782 -1.537 2.394 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.089 -0.064 1.744 1.00 12.50 H new ATOM 0 HG CYS A 47 4.992 -1.201 0.473 1.00 12.50 H new ATOM 345 N PRO A 48 9.158 0.699 -1.156 1.00 12.50 N ATOM 346 CA PRO A 48 9.567 2.073 -1.590 1.00 12.50 C ATOM 347 C PRO A 48 8.752 3.194 -0.934 1.00 12.50 C ATOM 348 O PRO A 48 9.289 4.260 -0.631 1.00 12.50 O ATOM 349 CB PRO A 48 9.341 2.039 -3.102 1.00 25.00 C ATOM 350 CG PRO A 48 9.571 0.617 -3.492 1.00 25.00 C ATOM 351 CD PRO A 48 9.163 -0.243 -2.289 1.00 25.00 C ATOM 0 HA PRO A 48 10.593 2.298 -1.298 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.332 2.361 -3.358 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.029 2.707 -3.620 1.00 25.00 H new ATOM 0 HG2 PRO A 48 8.981 0.357 -4.371 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.617 0.451 -3.749 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.182 -0.694 -2.436 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.867 -1.059 -2.126 1.00 25.00 H new ATOM 359 N PHE A 49 7.462 2.945 -0.719 1.00 12.50 N ATOM 360 CA PHE A 49 6.585 3.936 -0.094 1.00 12.50 C ATOM 361 C PHE A 49 5.911 3.326 1.135 1.00 12.50 C ATOM 362 O PHE A 49 6.192 2.182 1.490 1.00 12.50 O ATOM 363 CB PHE A 49 5.533 4.408 -1.106 1.00 50.00 C ATOM 364 CG PHE A 49 6.020 5.654 -1.806 1.00 50.00 C ATOM 365 CD1 PHE A 49 7.013 5.558 -2.790 1.00 50.00 C ATOM 366 CD2 PHE A 49 5.478 6.902 -1.479 1.00 50.00 C ATOM 367 CE1 PHE A 49 7.462 6.709 -3.448 1.00 50.00 C ATOM 368 CE2 PHE A 49 5.928 8.053 -2.136 1.00 50.00 C ATOM 369 CZ PHE A 49 6.920 7.958 -3.120 1.00 50.00 C ATOM 0 H PHE A 49 7.001 2.070 -0.967 1.00 12.50 H new ATOM 0 HA PHE A 49 7.175 4.796 0.222 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.339 3.622 -1.836 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.591 4.610 -0.597 1.00 50.00 H new ATOM 0 HD1 PHE A 49 7.432 4.595 -3.041 1.00 50.00 H new ATOM 0 HD2 PHE A 49 4.713 6.977 -0.720 1.00 50.00 H new ATOM 0 HE1 PHE A 49 8.226 6.634 -4.208 1.00 50.00 H new ATOM 0 HE2 PHE A 49 5.509 9.016 -1.884 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.267 8.847 -3.625 1.00 50.00 H new ATOM 379 N GLU A 50 5.029 4.084 1.786 1.00 12.50 N ATOM 380 CA GLU A 50 4.342 3.578 2.977 1.00 12.50 C ATOM 381 C GLU A 50 2.910 4.114 3.059 1.00 12.50 C ATOM 382 O GLU A 50 2.400 4.366 4.148 1.00 12.50 O ATOM 383 CB GLU A 50 5.124 3.962 4.243 1.00 12.50 C ATOM 384 CG GLU A 50 6.115 2.842 4.591 1.00 12.50 C ATOM 385 CD GLU A 50 6.612 2.993 6.032 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.665 4.116 6.511 1.00 12.50 O ATOM 387 OE2 GLU A 50 6.936 1.982 6.631 1.00 12.50 O ATOM 0 H GLU A 50 4.775 5.034 1.516 1.00 12.50 H new ATOM 0 HA GLU A 50 4.293 2.492 2.903 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.658 4.899 4.083 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.436 4.125 5.073 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.635 1.872 4.466 1.00 12.50 H new ATOM 0 HG3 GLU A 50 6.961 2.870 3.904 1.00 12.50 H new ATOM 394 N TRP A 51 2.266 4.262 1.900 1.00 12.50 N ATOM 395 CA TRP A 51 0.885 4.749 1.831 1.00 12.50 C ATOM 396 C TRP A 51 0.296 4.424 0.451 1.00 12.50 C ATOM 397 O TRP A 51 0.834 4.839 -0.578 1.00 12.50 O ATOM 398 CB TRP A 51 0.832 6.262 2.088 1.00 12.50 C ATOM 399 CG TRP A 51 1.035 6.548 3.550 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.991 7.367 4.050 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.292 6.039 4.705 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.885 7.393 5.429 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.856 6.592 5.880 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.804 5.165 4.847 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.359 6.287 7.149 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.308 4.858 6.123 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.728 5.416 7.270 1.00 12.50 C ATOM 0 H TRP A 51 2.680 4.051 0.992 1.00 12.50 H new ATOM 0 HA TRP A 51 0.295 4.252 2.601 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.601 6.765 1.501 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.129 6.660 1.762 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.718 7.912 3.466 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.494 7.938 6.039 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.260 4.728 3.971 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.810 6.720 8.029 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.149 4.187 6.220 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.120 5.174 8.247 1.00 12.50 H new ATOM 418 N PHE A 52 -0.790 3.649 0.435 1.00 12.50 N ATOM 419 CA PHE A 52 -1.430 3.239 -0.822 1.00 12.50 C ATOM 420 C PHE A 52 -2.935 3.070 -0.615 1.00 12.50 C ATOM 421 O PHE A 52 -3.361 2.588 0.431 1.00 12.50 O ATOM 422 CB PHE A 52 -0.833 1.910 -1.312 1.00 12.50 C ATOM 423 CG PHE A 52 0.676 1.978 -1.267 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.332 2.005 -0.033 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.422 2.021 -2.454 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.723 2.078 0.021 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.819 2.089 -2.396 1.00 12.50 C ATOM 428 CZ PHE A 52 3.466 2.118 -1.157 1.00 12.50 C ATOM 0 H PHE A 52 -1.246 3.292 1.275 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.252 4.012 -1.569 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.188 1.090 -0.688 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.167 1.704 -2.329 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.759 1.969 0.882 1.00 12.50 H new ATOM 0 HD2 PHE A 52 0.920 2.002 -3.410 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.225 2.104 0.977 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.397 2.119 -3.308 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.544 2.172 -1.113 1.00 12.50 H new ATOM 438 N HIS A 53 -3.734 3.475 -1.609 1.00 12.50 N ATOM 439 CA HIS A 53 -5.189 3.368 -1.497 1.00 12.50 C ATOM 440 C HIS A 53 -5.693 2.027 -2.038 1.00 12.50 C ATOM 441 O HIS A 53 -5.145 1.473 -2.986 1.00 12.50 O ATOM 442 CB HIS A 53 -5.849 4.590 -2.164 1.00 12.50 C ATOM 443 CG HIS A 53 -6.671 4.252 -3.373 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.125 4.229 -4.644 1.00 12.50 N ATOM 445 CD2 HIS A 53 -8.018 4.066 -3.537 1.00 12.50 C ATOM 446 CE1 HIS A 53 -7.133 4.054 -5.517 1.00 12.50 C ATOM 447 NE2 HIS A 53 -8.310 3.949 -4.892 1.00 12.50 N ATOM 0 H HIS A 53 -3.402 3.874 -2.487 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.478 3.379 -0.446 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -6.484 5.092 -1.434 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -5.072 5.299 -2.451 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -8.742 4.018 -2.737 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -7.007 4.005 -6.589 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -9.227 3.812 -5.318 1.00 12.50 H new ATOM 456 N TYR A 54 -6.707 1.490 -1.362 1.00 12.50 N ATOM 457 CA TYR A 54 -7.270 0.179 -1.689 1.00 12.50 C ATOM 458 C TYR A 54 -7.619 0.039 -3.166 1.00 12.50 C ATOM 459 O TYR A 54 -7.613 -1.070 -3.702 1.00 12.50 O ATOM 460 CB TYR A 54 -8.485 -0.078 -0.800 1.00 12.50 C ATOM 461 CG TYR A 54 -8.036 -0.133 0.651 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.693 0.106 0.986 1.00 12.50 C ATOM 463 CD2 TYR A 54 -8.961 -0.418 1.658 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.281 0.060 2.320 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.549 -0.464 2.994 1.00 12.50 C ATOM 466 CZ TYR A 54 -7.210 -0.226 3.327 1.00 50.00 C ATOM 467 OH TYR A 54 -6.806 -0.278 4.649 1.00 50.00 O ATOM 0 H TYR A 54 -7.162 1.950 -0.573 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.509 -0.577 -1.494 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.224 0.712 -0.935 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -8.965 -1.015 -1.081 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -5.976 0.326 0.209 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -9.995 -0.603 1.405 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.248 0.245 2.574 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.266 -0.684 3.771 1.00 12.50 H new ATOM 0 HH TYR A 54 -7.576 -0.487 5.218 1.00 50.00 H new ATOM 477 N GLY A 55 -7.873 1.154 -3.834 1.00 12.50 N ATOM 478 CA GLY A 55 -8.161 1.107 -5.261 1.00 12.50 C ATOM 479 C GLY A 55 -6.838 1.015 -6.002 1.00 12.50 C ATOM 480 O GLY A 55 -6.719 0.338 -7.025 1.00 12.50 O ATOM 0 H GLY A 55 -7.886 2.087 -3.421 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.790 0.248 -5.495 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.710 1.997 -5.569 1.00 12.50 H new ATOM 484 N CYS A 56 -5.833 1.680 -5.431 1.00 12.50 N ATOM 485 CA CYS A 56 -4.481 1.663 -5.974 1.00 12.50 C ATOM 486 C CYS A 56 -4.000 0.221 -5.994 1.00 12.50 C ATOM 487 O CYS A 56 -3.283 -0.202 -6.898 1.00 12.50 O ATOM 488 CB CYS A 56 -3.545 2.493 -5.075 1.00 12.50 C ATOM 489 SG CYS A 56 -2.630 3.734 -6.054 1.00 12.50 S ATOM 0 H CYS A 56 -5.935 2.241 -4.585 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.477 2.087 -6.978 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -4.127 2.992 -4.301 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.841 1.833 -4.569 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.362 3.446 -6.043 1.00 12.50 H new ATOM 494 N VAL A 57 -4.413 -0.522 -4.967 1.00 12.50 N ATOM 495 CA VAL A 57 -4.034 -1.920 -4.827 1.00 12.50 C ATOM 496 C VAL A 57 -5.259 -2.832 -4.907 1.00 12.50 C ATOM 497 O VAL A 57 -6.117 -2.663 -5.781 1.00 12.50 O ATOM 498 CB VAL A 57 -3.343 -2.127 -3.485 1.00 12.50 C ATOM 499 CG1 VAL A 57 -2.149 -1.183 -3.364 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.339 -1.855 -2.352 1.00 12.50 C ATOM 0 H VAL A 57 -5.012 -0.173 -4.219 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.357 -2.174 -5.643 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.988 -3.155 -3.416 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.660 -1.337 -2.402 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.441 -1.387 -4.168 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.492 -0.151 -3.436 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.846 -2.003 -1.391 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.698 -0.828 -2.422 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -5.182 -2.541 -2.436 1.00 12.50 H new ATOM 510 N GLY A 58 -5.328 -3.802 -3.988 1.00 12.50 N ATOM 511 CA GLY A 58 -6.442 -4.739 -3.964 1.00 12.50 C ATOM 512 C GLY A 58 -6.712 -5.277 -2.559 1.00 12.50 C ATOM 513 O GLY A 58 -6.071 -6.236 -2.126 1.00 12.50 O ATOM 0 H GLY A 58 -4.630 -3.953 -3.260 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.338 -4.246 -4.341 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.230 -5.571 -4.635 1.00 12.50 H new ATOM 517 N LEU A 59 -7.686 -4.675 -1.866 1.00 12.50 N ATOM 518 CA LEU A 59 -8.069 -5.123 -0.521 1.00 12.50 C ATOM 519 C LEU A 59 -9.204 -4.274 0.057 1.00 12.50 C ATOM 520 O LEU A 59 -9.595 -3.257 -0.519 1.00 12.50 O ATOM 521 CB LEU A 59 -6.884 -5.126 0.472 1.00 12.50 C ATOM 522 CG LEU A 59 -5.882 -3.983 0.222 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.566 -2.743 -0.348 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.230 -3.600 1.554 1.00 12.50 C ATOM 0 H LEU A 59 -8.222 -3.879 -2.212 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.411 -6.150 -0.646 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.270 -5.047 1.488 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.362 -6.080 0.402 1.00 12.50 H new ATOM 0 HG LEU A 59 -5.145 -4.334 -0.500 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.825 -1.960 -0.510 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -7.042 -2.993 -1.296 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.320 -2.388 0.354 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.518 -2.791 1.391 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -5.998 -3.272 2.254 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.709 -4.464 1.966 1.00 12.50 H new ATOM 536 N LYS A 60 -9.721 -4.718 1.205 1.00 12.50 N ATOM 537 CA LYS A 60 -10.811 -4.023 1.889 1.00 12.50 C ATOM 538 C LYS A 60 -10.537 -3.993 3.391 1.00 12.50 C ATOM 539 O LYS A 60 -10.534 -5.035 4.048 1.00 12.50 O ATOM 540 CB LYS A 60 -12.144 -4.738 1.631 1.00 50.00 C ATOM 541 CG LYS A 60 -12.386 -4.883 0.121 1.00 50.00 C ATOM 542 CD LYS A 60 -12.856 -3.544 -0.458 1.00 50.00 C ATOM 543 CE LYS A 60 -13.361 -3.752 -1.889 1.00 50.00 C ATOM 544 NZ LYS A 60 -14.713 -4.380 -1.856 1.00 50.00 N ATOM 0 H LYS A 60 -9.399 -5.560 1.682 1.00 12.50 H new ATOM 0 HA LYS A 60 -10.873 -3.005 1.505 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.134 -5.721 2.101 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -12.960 -4.176 2.085 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -11.470 -5.203 -0.375 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -13.135 -5.653 -0.065 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -13.650 -3.127 0.162 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -12.036 -2.826 -0.452 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -13.405 -2.797 -2.412 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -12.668 -4.386 -2.441 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -15.160 -4.291 -2.791 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -14.622 -5.387 -1.610 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -15.301 -3.902 -1.144 1.00 50.00 H new ATOM 558 N GLN A 61 -10.297 -2.795 3.922 1.00 12.50 N ATOM 559 CA GLN A 61 -10.005 -2.630 5.348 1.00 12.50 C ATOM 560 C GLN A 61 -8.742 -3.403 5.729 1.00 12.50 C ATOM 561 O GLN A 61 -8.440 -3.579 6.912 1.00 12.50 O ATOM 562 CB GLN A 61 -11.192 -3.110 6.196 1.00 25.00 C ATOM 563 CG GLN A 61 -11.215 -2.352 7.529 1.00 25.00 C ATOM 564 CD GLN A 61 -12.163 -3.033 8.515 1.00 50.00 C ATOM 565 OE1 GLN A 61 -12.236 -2.635 9.678 1.00 50.00 O ATOM 566 NE2 GLN A 61 -12.895 -4.039 8.121 1.00 50.00 N ATOM 0 H GLN A 61 -10.299 -1.925 3.389 1.00 12.50 H new ATOM 0 HA GLN A 61 -9.839 -1.571 5.544 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -12.126 -2.947 5.658 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.112 -4.182 6.377 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -10.210 -2.313 7.949 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -11.531 -1.322 7.363 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -12.834 -4.368 7.157 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -13.528 -4.496 8.777 1.00 50.00 H new ATOM 575 N ALA A 62 -8.009 -3.858 4.712 1.00 12.50 N ATOM 576 CA ALA A 62 -6.777 -4.613 4.926 1.00 12.50 C ATOM 577 C ALA A 62 -7.078 -5.945 5.614 1.00 12.50 C ATOM 578 O ALA A 62 -8.079 -6.077 6.321 1.00 12.50 O ATOM 579 CB ALA A 62 -5.799 -3.797 5.780 1.00 50.00 C ATOM 0 H ALA A 62 -8.249 -3.716 3.731 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.323 -4.814 3.956 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -4.884 -4.370 5.933 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -5.562 -2.864 5.270 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.255 -3.577 6.745 1.00 50.00 H new ATOM 585 N PRO A 63 -6.237 -6.931 5.426 1.00 16.66 N ATOM 586 CA PRO A 63 -6.421 -8.278 6.047 1.00 16.66 C ATOM 587 C PRO A 63 -6.455 -8.199 7.571 1.00 16.66 C ATOM 588 O PRO A 63 -6.007 -7.212 8.158 1.00 16.66 O ATOM 589 CB PRO A 63 -5.200 -9.078 5.576 1.00 16.66 C ATOM 590 CG PRO A 63 -4.676 -8.346 4.386 1.00 16.66 C ATOM 591 CD PRO A 63 -5.023 -6.878 4.604 1.00 16.66 C ATOM 0 HA PRO A 63 -7.368 -8.733 5.756 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -4.446 -9.141 6.361 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -5.477 -10.100 5.317 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -3.599 -8.481 4.289 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -5.128 -8.721 3.468 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -4.218 -6.346 5.111 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -5.200 -6.363 3.660 1.00 16.66 H new ATOM 599 N LYS A 64 -6.981 -9.244 8.202 1.00 25.00 N ATOM 600 CA LYS A 64 -7.063 -9.290 9.659 1.00 25.00 C ATOM 601 C LYS A 64 -5.701 -8.991 10.280 1.00 25.00 C ATOM 602 O LYS A 64 -5.613 -8.373 11.343 1.00 25.00 O ATOM 603 CB LYS A 64 -7.539 -10.677 10.103 1.00 25.00 C ATOM 604 CG LYS A 64 -7.858 -10.664 11.602 1.00 25.00 C ATOM 605 CD LYS A 64 -8.221 -12.080 12.057 1.00 25.00 C ATOM 606 CE LYS A 64 -8.701 -12.048 13.511 1.00 25.00 C ATOM 607 NZ LYS A 64 -10.153 -11.714 13.548 1.00 25.00 N ATOM 0 H LYS A 64 -7.356 -10.067 7.730 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.774 -8.535 9.995 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -8.424 -10.966 9.536 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -6.770 -11.420 9.893 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -6.999 -10.298 12.165 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -8.684 -9.982 11.803 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.001 -12.490 11.415 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -7.355 -12.735 11.964 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -8.527 -13.015 13.984 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -8.133 -11.310 14.077 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -10.479 -11.692 14.535 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -10.306 -10.782 13.112 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -10.688 -12.434 13.022 1.00 25.00 H new ATOM 621 N GLY A 65 -4.640 -9.429 9.602 1.00 25.00 N ATOM 622 CA GLY A 65 -3.279 -9.207 10.086 1.00 25.00 C ATOM 623 C GLY A 65 -2.701 -7.914 9.519 1.00 25.00 C ATOM 624 O GLY A 65 -3.017 -6.822 9.996 1.00 25.00 O ATOM 0 H GLY A 65 -4.697 -9.937 8.720 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -3.279 -9.163 11.175 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.646 -10.048 9.801 1.00 25.00 H new ATOM 628 N LYS A 66 -1.850 -8.045 8.503 1.00 12.50 N ATOM 629 CA LYS A 66 -1.227 -6.879 7.880 1.00 12.50 C ATOM 630 C LYS A 66 -1.321 -6.955 6.359 1.00 12.50 C ATOM 631 O LYS A 66 -1.375 -8.043 5.781 1.00 12.50 O ATOM 632 CB LYS A 66 0.253 -6.788 8.275 1.00 12.50 C ATOM 633 CG LYS A 66 0.415 -6.967 9.790 1.00 12.50 C ATOM 634 CD LYS A 66 1.847 -7.420 10.102 1.00 12.50 C ATOM 635 CE LYS A 66 2.810 -6.243 9.935 1.00 12.50 C ATOM 636 NZ LYS A 66 2.466 -5.183 10.924 1.00 12.50 N ATOM 0 H LYS A 66 -1.578 -8.940 8.096 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.761 -5.996 8.231 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.824 -7.553 7.749 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.658 -5.823 7.971 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.199 -6.030 10.303 1.00 12.50 H new ATOM 0 HG3 LYS A 66 -0.299 -7.704 10.158 1.00 12.50 H new ATOM 0 HD2 LYS A 66 1.903 -7.806 11.120 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.134 -8.234 9.436 1.00 12.50 H new ATOM 0 HE2 LYS A 66 3.838 -6.575 10.083 1.00 12.50 H new ATOM 0 HE3 LYS A 66 2.746 -5.846 8.922 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 2.190 -4.315 10.421 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 1.675 -5.505 11.517 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 3.292 -4.987 11.525 1.00 12.50 H new ATOM 650 N TRP A 67 -1.310 -5.787 5.720 1.00 99.99 N ATOM 651 CA TRP A 67 -1.361 -5.707 4.265 1.00 99.99 C ATOM 652 C TRP A 67 -0.011 -5.231 3.750 1.00 99.99 C ATOM 653 O TRP A 67 0.800 -4.701 4.511 1.00 99.99 O ATOM 654 CB TRP A 67 -2.462 -4.733 3.823 1.00 99.99 C ATOM 655 CG TRP A 67 -2.288 -4.364 2.380 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.724 -3.217 1.939 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.664 -5.116 1.187 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.743 -3.209 0.558 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.302 -4.361 0.047 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.275 -6.366 0.984 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.539 -4.824 -1.245 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.514 -6.837 -0.319 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.147 -6.067 -1.431 1.00 99.99 C ATOM 0 H TRP A 67 -1.266 -4.883 6.189 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.587 -6.691 3.855 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.441 -5.189 3.972 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.431 -3.835 4.440 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.323 -2.434 2.565 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.387 -2.444 -0.014 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.562 -6.968 1.834 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.254 -4.225 -2.098 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.984 -7.799 -0.464 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.334 -6.434 -2.429 1.00 99.99 H new ATOM 674 N TYR A 68 0.223 -5.415 2.460 1.00 99.99 N ATOM 675 CA TYR A 68 1.471 -4.988 1.861 1.00 99.99 C ATOM 676 C TYR A 68 1.205 -3.916 0.823 1.00 99.99 C ATOM 677 O TYR A 68 0.416 -4.115 -0.097 1.00 99.99 O ATOM 678 CB TYR A 68 2.188 -6.181 1.243 1.00 99.99 C ATOM 679 CG TYR A 68 2.949 -6.887 2.337 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.225 -6.441 2.703 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.373 -7.978 2.996 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.925 -7.091 3.726 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.073 -8.627 4.020 1.00 99.99 C ATOM 684 CZ TYR A 68 4.350 -8.184 4.384 1.00 99.99 C ATOM 685 OH TYR A 68 5.038 -8.821 5.395 1.00 99.99 O ATOM 0 H TYR A 68 -0.432 -5.855 1.814 1.00 99.99 H new ATOM 0 HA TYR A 68 2.116 -4.566 2.632 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.471 -6.858 0.780 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.868 -5.852 0.458 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.668 -5.596 2.196 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.388 -8.320 2.715 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.910 -6.749 4.008 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.628 -9.469 4.529 1.00 99.99 H new ATOM 0 HH TYR A 68 4.496 -9.558 5.746 1.00 99.99 H new ATOM 695 N CYS A 69 1.855 -2.774 1.014 1.00 99.99 N ATOM 696 CA CYS A 69 1.700 -1.616 0.136 1.00 99.99 C ATOM 697 C CYS A 69 1.228 -1.980 -1.269 1.00 99.99 C ATOM 698 O CYS A 69 0.413 -1.271 -1.851 1.00 99.99 O ATOM 699 CB CYS A 69 3.014 -0.849 0.050 1.00 99.99 C ATOM 700 SG CYS A 69 4.433 -1.858 0.661 1.00 99.99 S ATOM 0 H CYS A 69 2.507 -2.623 1.784 1.00 99.99 H new ATOM 0 HA CYS A 69 0.923 -0.994 0.580 1.00 99.99 H new ATOM 0 HB2 CYS A 69 3.196 -0.553 -0.983 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.940 0.067 0.636 1.00 99.99 H new ATOM 0 HG CYS A 69 5.464 -1.667 -0.108 1.00 99.99 H new ATOM 705 N SER A 70 1.741 -3.076 -1.805 1.00 99.99 N ATOM 706 CA SER A 70 1.362 -3.515 -3.142 1.00 99.99 C ATOM 707 C SER A 70 1.766 -4.966 -3.341 1.00 99.99 C ATOM 708 O SER A 70 2.557 -5.506 -2.564 1.00 99.99 O ATOM 709 CB SER A 70 2.049 -2.640 -4.194 1.00 99.99 C ATOM 710 OG SER A 70 1.405 -1.373 -4.250 1.00 99.99 O ATOM 0 H SER A 70 2.419 -3.678 -1.338 1.00 99.99 H new ATOM 0 HA SER A 70 0.281 -3.424 -3.252 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.103 -2.514 -3.946 1.00 99.99 H new ATOM 0 HB3 SER A 70 2.007 -3.125 -5.169 1.00 99.99 H new ATOM 0 HG SER A 70 0.723 -1.321 -3.548 1.00 99.99 H new ATOM 716 N LYS A 71 1.234 -5.597 -4.389 1.00 99.99 N ATOM 717 CA LYS A 71 1.575 -6.987 -4.670 1.00 99.99 C ATOM 718 C LYS A 71 3.093 -7.150 -4.638 1.00 99.99 C ATOM 719 O LYS A 71 3.610 -8.234 -4.368 1.00 99.99 O ATOM 720 CB LYS A 71 1.016 -7.405 -6.036 1.00 99.99 C ATOM 721 CG LYS A 71 1.799 -6.719 -7.162 1.00 99.99 C ATOM 722 CD LYS A 71 1.221 -7.140 -8.517 1.00 99.99 C ATOM 723 CE LYS A 71 2.213 -6.802 -9.633 1.00 99.99 C ATOM 724 NZ LYS A 71 1.685 -7.304 -10.934 1.00 99.99 N ATOM 0 H LYS A 71 0.577 -5.175 -5.045 1.00 99.99 H new ATOM 0 HA LYS A 71 1.131 -7.631 -3.911 1.00 99.99 H new ATOM 0 HB2 LYS A 71 1.079 -8.488 -6.147 1.00 99.99 H new ATOM 0 HB3 LYS A 71 -0.039 -7.139 -6.102 1.00 99.99 H new ATOM 0 HG2 LYS A 71 1.742 -5.636 -7.051 1.00 99.99 H new ATOM 0 HG3 LYS A 71 2.853 -6.991 -7.104 1.00 99.99 H new ATOM 0 HD2 LYS A 71 1.011 -8.210 -8.516 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.274 -6.630 -8.693 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.368 -5.724 -9.683 1.00 99.99 H new ATOM 0 HE3 LYS A 71 3.182 -7.254 -9.422 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 2.358 -7.075 -11.693 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.558 -8.335 -10.883 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 0.770 -6.852 -11.135 1.00 99.99 H new ATOM 738 N ASP A 72 3.792 -6.044 -4.890 1.00 99.99 N ATOM 739 CA ASP A 72 5.248 -6.030 -4.866 1.00 99.99 C ATOM 740 C ASP A 72 5.731 -5.862 -3.427 1.00 99.99 C ATOM 741 O ASP A 72 6.480 -6.687 -2.920 1.00 99.99 O ATOM 742 CB ASP A 72 5.768 -4.875 -5.733 1.00 99.99 C ATOM 743 CG ASP A 72 7.249 -5.063 -6.063 1.00 99.99 C ATOM 744 OD1 ASP A 72 7.679 -6.200 -6.170 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.932 -4.062 -6.212 1.00 99.99 O ATOM 0 H ASP A 72 3.368 -5.144 -5.114 1.00 99.99 H new ATOM 0 HA ASP A 72 5.628 -6.971 -5.264 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.190 -4.819 -6.656 1.00 99.99 H new ATOM 0 HB3 ASP A 72 5.625 -3.930 -5.210 1.00 99.99 H new ATOM 750 N CYS A 73 5.266 -4.793 -2.780 1.00 12.50 N ATOM 751 CA CYS A 73 5.613 -4.503 -1.382 1.00 12.50 C ATOM 752 C CYS A 73 5.724 -5.812 -0.581 1.00 12.50 C ATOM 753 O CYS A 73 6.626 -5.972 0.241 1.00 12.50 O ATOM 754 CB CYS A 73 4.513 -3.607 -0.796 1.00 12.50 C ATOM 755 SG CYS A 73 5.184 -2.291 0.342 1.00 12.50 S ATOM 0 H CYS A 73 4.642 -4.106 -3.204 1.00 12.50 H new ATOM 0 HA CYS A 73 6.576 -3.995 -1.328 1.00 12.50 H new ATOM 0 HB2 CYS A 73 3.965 -3.132 -1.610 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.800 -4.225 -0.250 1.00 12.50 H new ATOM 0 HG CYS A 73 4.237 -1.874 1.129 1.00 12.50 H new ATOM 760 N LYS A 74 4.809 -6.754 -0.854 1.00 12.50 N ATOM 761 CA LYS A 74 4.818 -8.058 -0.183 1.00 12.50 C ATOM 762 C LYS A 74 6.026 -8.870 -0.643 1.00 12.50 C ATOM 763 O LYS A 74 6.795 -9.379 0.174 1.00 12.50 O ATOM 764 CB LYS A 74 3.523 -8.825 -0.509 1.00 16.66 C ATOM 765 CG LYS A 74 3.649 -10.306 -0.107 1.00 16.66 C ATOM 766 CD LYS A 74 3.419 -10.459 1.400 1.00 50.00 C ATOM 767 CE LYS A 74 3.525 -11.936 1.794 1.00 50.00 C ATOM 768 NZ LYS A 74 2.831 -12.155 3.096 1.00 50.00 N ATOM 0 H LYS A 74 4.057 -6.636 -1.533 1.00 12.50 H new ATOM 0 HA LYS A 74 4.880 -7.902 0.894 1.00 12.50 H new ATOM 0 HB2 LYS A 74 2.684 -8.371 0.017 1.00 16.66 H new ATOM 0 HB3 LYS A 74 3.309 -8.750 -1.575 1.00 16.66 H new ATOM 0 HG2 LYS A 74 2.923 -10.904 -0.657 1.00 16.66 H new ATOM 0 HG3 LYS A 74 4.637 -10.681 -0.373 1.00 16.66 H new ATOM 0 HD2 LYS A 74 4.154 -9.873 1.951 1.00 50.00 H new ATOM 0 HD3 LYS A 74 2.436 -10.071 1.668 1.00 50.00 H new ATOM 0 HE2 LYS A 74 3.078 -12.562 1.022 1.00 50.00 H new ATOM 0 HE3 LYS A 74 4.572 -12.228 1.874 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 3.377 -12.828 3.672 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 2.751 -11.251 3.603 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 1.881 -12.540 2.922 1.00 50.00 H new ATOM 782 N GLU A 75 6.182 -8.983 -1.958 1.00 12.50 N ATOM 783 CA GLU A 75 7.295 -9.728 -2.534 1.00 12.50 C ATOM 784 C GLU A 75 8.624 -9.051 -2.207 1.00 12.50 C ATOM 785 O GLU A 75 9.643 -9.719 -2.034 1.00 12.50 O ATOM 786 CB GLU A 75 7.121 -9.825 -4.053 1.00 50.00 C ATOM 787 CG GLU A 75 5.809 -10.550 -4.375 1.00 50.00 C ATOM 788 CD GLU A 75 5.842 -11.977 -3.830 1.00 50.00 C ATOM 789 OE1 GLU A 75 6.840 -12.649 -4.040 1.00 50.00 O ATOM 790 OE2 GLU A 75 4.868 -12.378 -3.213 1.00 50.00 O ATOM 0 H GLU A 75 5.552 -8.568 -2.644 1.00 12.50 H new ATOM 0 HA GLU A 75 7.302 -10.730 -2.104 1.00 12.50 H new ATOM 0 HB2 GLU A 75 7.115 -8.828 -4.493 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.962 -10.362 -4.492 1.00 50.00 H new ATOM 0 HG2 GLU A 75 4.970 -10.007 -3.940 1.00 50.00 H new ATOM 0 HG3 GLU A 75 5.652 -10.569 -5.453 1.00 50.00 H new ATOM 797 N ILE A 76 8.600 -7.723 -2.110 1.00 16.66 N ATOM 798 CA ILE A 76 9.805 -6.966 -1.787 1.00 16.66 C ATOM 799 C ILE A 76 10.293 -7.355 -0.395 1.00 16.66 C ATOM 800 O ILE A 76 11.497 -7.466 -0.157 1.00 16.66 O ATOM 801 CB ILE A 76 9.517 -5.458 -1.844 1.00 50.00 C ATOM 802 CG1 ILE A 76 9.073 -5.070 -3.260 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.783 -4.674 -1.485 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.438 -3.675 -3.240 1.00 50.00 C ATOM 0 H ILE A 76 7.765 -7.154 -2.249 1.00 16.66 H new ATOM 0 HA ILE A 76 10.580 -7.198 -2.518 1.00 16.66 H new ATOM 0 HB ILE A 76 8.726 -5.221 -1.132 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.929 -5.081 -3.935 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.358 -5.800 -3.640 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.573 -3.605 -1.527 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.103 -4.942 -0.478 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.574 -4.917 -2.194 1.00 50.00 H new ATOM 0 HD11 ILE A 76 8.124 -3.404 -4.248 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.571 -3.679 -2.579 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.166 -2.949 -2.879 1.00 50.00 H new ATOM 816 N ALA A 77 9.346 -7.578 0.516 1.00 50.00 N ATOM 817 CA ALA A 77 9.681 -7.975 1.880 1.00 50.00 C ATOM 818 C ALA A 77 10.331 -9.351 1.875 1.00 50.00 C ATOM 819 O ALA A 77 11.357 -9.568 2.521 1.00 50.00 O ATOM 820 CB ALA A 77 8.418 -8.009 2.746 1.00 50.00 C ATOM 0 H ALA A 77 8.346 -7.491 0.334 1.00 50.00 H new ATOM 0 HA ALA A 77 10.378 -7.247 2.294 1.00 50.00 H new ATOM 0 HB1 ALA A 77 8.681 -8.306 3.761 1.00 50.00 H new ATOM 0 HB2 ALA A 77 7.963 -7.019 2.764 1.00 50.00 H new ATOM 0 HB3 ALA A 77 7.710 -8.726 2.330 1.00 50.00 H new ATOM 826 N ASN A 78 9.726 -10.275 1.134 1.00 50.00 N ATOM 827 CA ASN A 78 10.251 -11.631 1.034 1.00 50.00 C ATOM 828 C ASN A 78 11.562 -11.629 0.255 1.00 50.00 C ATOM 829 O ASN A 78 12.455 -12.433 0.525 1.00 50.00 O ATOM 830 CB ASN A 78 9.236 -12.533 0.326 1.00 50.00 C ATOM 831 CG ASN A 78 7.914 -12.545 1.092 1.00 50.00 C ATOM 832 OD1 ASN A 78 7.868 -12.163 2.262 1.00 50.00 O ATOM 833 ND2 ASN A 78 6.832 -12.964 0.498 1.00 50.00 N ATOM 0 H ASN A 78 8.875 -10.109 0.596 1.00 50.00 H new ATOM 0 HA ASN A 78 10.432 -12.012 2.039 1.00 50.00 H new ATOM 0 HB2 ASN A 78 9.072 -12.179 -0.692 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.630 -13.547 0.251 1.00 50.00 H new ATOM 0 HD21 ASN A 78 5.945 -12.976 1.002 1.00 50.00 H new ATOM 0 HD22 ASN A 78 6.872 -13.280 -0.471 1.00 50.00 H new ATOM 926 N ALA P 1 -1.241 -3.702 9.444 1.00 0.00 N ATOM 927 CA ALA P 1 -0.486 -2.575 8.825 1.00 0.00 C ATOM 928 C ALA P 1 -1.200 -1.258 9.123 1.00 0.00 C ATOM 929 O ALA P 1 -2.430 -1.202 9.135 1.00 0.00 O ATOM 930 CB ALA P 1 -0.413 -2.794 7.309 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.720 -4.590 9.299 1.00 0.00 H new ATOM 0 H2 ALA P 1 -1.351 -3.528 10.463 1.00 0.00 H new ATOM 0 H3 ALA P 1 -2.179 -3.776 9.002 1.00 0.00 H new ATOM 0 HA ALA P 1 0.522 -2.535 9.237 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.138 -1.974 6.849 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.097 -3.735 7.101 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.422 -2.829 6.898 1.00 0.00 H new ATOM 938 N ARG P 2 -0.423 -0.195 9.347 1.00 0.00 N ATOM 939 CA ARG P 2 -1.007 1.121 9.618 1.00 0.00 C ATOM 940 C ARG P 2 -1.830 1.541 8.405 1.00 0.00 C ATOM 941 O ARG P 2 -1.287 1.678 7.308 1.00 0.00 O ATOM 942 CB ARG P 2 0.088 2.170 9.895 1.00 0.00 C ATOM 943 CG ARG P 2 1.427 1.490 10.231 1.00 0.00 C ATOM 944 CD ARG P 2 2.244 1.316 8.947 1.00 0.00 C ATOM 945 NE ARG P 2 3.559 0.748 9.241 1.00 0.00 N ATOM 946 CZ ARG P 2 4.687 1.377 8.902 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.649 2.559 8.346 1.00 0.00 N ATOM 948 NH2 ARG P 2 5.840 0.812 9.137 1.00 0.00 N ATOM 0 H ARG P 2 0.597 -0.218 9.346 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.637 1.057 10.505 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.211 2.813 9.023 1.00 0.00 H new ATOM 0 HB3 ARG P 2 -0.217 2.810 10.723 1.00 0.00 H new ATOM 0 HG2 ARG P 2 1.983 2.091 10.950 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.249 0.521 10.696 1.00 0.00 H new ATOM 0 HD2 ARG P 2 1.708 0.666 8.255 1.00 0.00 H new ATOM 0 HD3 ARG P 2 2.362 2.280 8.452 1.00 0.00 H new ATOM 0 HE ARG P 2 3.616 -0.152 9.717 1.00 0.00 H new ATOM 0 HH11 ARG P 2 3.752 3.010 8.167 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.517 3.031 8.091 1.00 0.00 H new ATOM 0 HH21 ARG P 2 5.877 -0.107 9.578 1.00 0.00 H new ATOM 0 HH22 ARG P 2 6.704 1.289 8.879 1.00 0.00 H new ATOM 962 N THR P 3 -3.145 1.695 8.579 1.00 0.00 N ATOM 963 CA THR P 3 -4.003 2.040 7.446 1.00 0.00 C ATOM 964 C THR P 3 -4.939 3.216 7.721 1.00 0.00 C ATOM 965 O THR P 3 -5.290 3.509 8.865 1.00 0.00 O ATOM 966 CB THR P 3 -4.858 0.822 7.066 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.818 0.587 8.086 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.976 -0.418 6.906 1.00 0.00 C ATOM 0 H THR P 3 -3.629 1.589 9.471 1.00 0.00 H new ATOM 0 HA THR P 3 -3.336 2.337 6.636 1.00 0.00 H new ATOM 0 HB THR P 3 -5.360 1.023 6.120 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.367 -0.189 7.846 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.596 -1.273 6.637 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.240 -0.242 6.122 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.463 -0.623 7.846 1.00 0.00 H new