USER MOD reduce.3.24.130724 H: found=0, std=0, add=425, rem=0, adj=20 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 33 ASN : amide:sc= -6.02! C(o=-29!,f=-22!) USER MOD Set 1.2: A 36 TYR OH : rot 20:sc= -1.52! USER MOD Set 1.3: A 53 HIS : no HD1:sc= -21.6! C(o=-29!,f=-26!) USER MOD Set 2.1: A 42 CYS SG : rot 167:sc= -67.3! USER MOD Set 2.2: A 47 CYS SG : rot -95:sc= -46.9! USER MOD Set 2.3: A 69 CYS SG : rot 149:sc= -64.5! USER MOD Set 2.4: A 73 CYS SG : rot -145:sc= -47! USER MOD Set 3.1: A 29 CYS SG : rot 111:sc= -40.8! USER MOD Set 3.2: A 31 CYS SG : rot 151:sc= -38.5! USER MOD Set 3.3: A 56 CYS SG : rot -122:sc= -39.4! USER MOD Single : A 28 TYR OH : rot 0:sc= -0.202 USER MOD Single : A 35 SER OG : rot -70:sc= -1! USER MOD Single : A 39 MET CE :methyl -131:sc= -6.12! (180deg=-12.4!) USER MOD Single : A 44 ASN : amide:sc= -15.2! C(o=-15!,f=-26!) USER MOD Single : A 54 TYR OH : rot 64:sc= 0.109 USER MOD Single : A 60 LYS NZ :NH3+ -111:sc= -1.43 (180deg=-3.82!) USER MOD Single : A 61 GLN : amide:sc= 0 K(o=0,f=-1.2!) USER MOD Single : A 64 LYS NZ :NH3+ 160:sc= -0.0248 (180deg=-0.364) USER MOD Single : A 66 LYS NZ :NH3+ 130:sc= -0.084 (180deg=-0.647) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -17:sc= 0.775 USER MOD Single : A 71 LYS NZ :NH3+ -161:sc= -0.205 (180deg=-0.971) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= 0 X(o=0,f=-0.012) USER MOD Single : P 1 ALA N :NH3+ 164:sc= -1.33 (180deg=-1.44!) USER MOD Single : P 3 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 18 N GLU A 25 -4.997 17.205 0.349 1.00 50.00 N ATOM 19 CA GLU A 25 -4.696 16.259 -0.716 1.00 50.00 C ATOM 20 C GLU A 25 -3.196 16.014 -0.846 1.00 50.00 C ATOM 21 O GLU A 25 -2.423 16.932 -1.117 1.00 50.00 O ATOM 22 CB GLU A 25 -5.261 16.794 -2.036 1.00 50.00 C ATOM 23 CG GLU A 25 -6.792 16.683 -2.016 1.00 50.00 C ATOM 24 CD GLU A 25 -7.375 16.867 -3.418 1.00 50.00 C ATOM 25 OE1 GLU A 25 -6.626 17.206 -4.321 1.00 50.00 O ATOM 26 OE2 GLU A 25 -8.570 16.669 -3.567 1.00 50.00 O ATOM 0 HA GLU A 25 -5.161 15.304 -0.471 1.00 50.00 H new ATOM 0 HB2 GLU A 25 -4.962 17.833 -2.178 1.00 50.00 H new ATOM 0 HB3 GLU A 25 -4.855 16.228 -2.874 1.00 50.00 H new ATOM 0 HG2 GLU A 25 -7.084 15.710 -1.622 1.00 50.00 H new ATOM 0 HG3 GLU A 25 -7.206 17.436 -1.345 1.00 50.00 H new ATOM 33 N GLU A 26 -2.806 14.756 -0.653 1.00 12.50 N ATOM 34 CA GLU A 26 -1.405 14.359 -0.750 1.00 12.50 C ATOM 35 C GLU A 26 -1.289 13.000 -1.438 1.00 12.50 C ATOM 36 O GLU A 26 -2.019 12.068 -1.108 1.00 12.50 O ATOM 37 CB GLU A 26 -0.792 14.290 0.649 1.00 12.50 C ATOM 38 CG GLU A 26 0.709 14.011 0.544 1.00 12.50 C ATOM 39 CD GLU A 26 1.329 13.904 1.937 1.00 50.00 C ATOM 40 OE1 GLU A 26 0.839 14.565 2.840 1.00 50.00 O ATOM 41 OE2 GLU A 26 2.286 13.160 2.080 1.00 50.00 O ATOM 0 H GLU A 26 -3.444 13.992 -0.428 1.00 12.50 H new ATOM 0 HA GLU A 26 -0.866 15.098 -1.342 1.00 12.50 H new ATOM 0 HB2 GLU A 26 -0.961 15.229 1.177 1.00 12.50 H new ATOM 0 HB3 GLU A 26 -1.277 13.506 1.230 1.00 12.50 H new ATOM 0 HG2 GLU A 26 0.876 13.086 -0.007 1.00 12.50 H new ATOM 0 HG3 GLU A 26 1.195 14.809 -0.017 1.00 12.50 H new ATOM 48 N VAL A 27 -0.370 12.906 -2.397 1.00 12.50 N ATOM 49 CA VAL A 27 -0.161 11.667 -3.145 1.00 12.50 C ATOM 50 C VAL A 27 0.651 10.664 -2.326 1.00 12.50 C ATOM 51 O VAL A 27 1.518 11.048 -1.543 1.00 12.50 O ATOM 52 CB VAL A 27 0.562 11.980 -4.463 1.00 16.66 C ATOM 53 CG1 VAL A 27 0.924 10.682 -5.189 1.00 16.66 C ATOM 54 CG2 VAL A 27 -0.355 12.818 -5.356 1.00 16.66 C ATOM 0 H VAL A 27 0.242 13.673 -2.675 1.00 12.50 H new ATOM 0 HA VAL A 27 -1.132 11.221 -3.359 1.00 12.50 H new ATOM 0 HB VAL A 27 1.476 12.532 -4.244 1.00 16.66 H new ATOM 0 HG11 VAL A 27 1.436 10.918 -6.122 1.00 16.66 H new ATOM 0 HG12 VAL A 27 1.579 10.082 -4.557 1.00 16.66 H new ATOM 0 HG13 VAL A 27 0.015 10.121 -5.406 1.00 16.66 H new ATOM 0 HG21 VAL A 27 0.155 13.042 -6.293 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -1.268 12.261 -5.564 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -0.606 13.749 -4.848 1.00 16.66 H new ATOM 64 N TYR A 28 0.361 9.374 -2.521 1.00 12.50 N ATOM 65 CA TYR A 28 1.067 8.318 -1.798 1.00 12.50 C ATOM 66 C TYR A 28 1.363 7.122 -2.716 1.00 12.50 C ATOM 67 O TYR A 28 2.477 6.983 -3.222 1.00 12.50 O ATOM 68 CB TYR A 28 0.226 7.840 -0.614 1.00 12.50 C ATOM 69 CG TYR A 28 0.022 8.956 0.384 1.00 12.50 C ATOM 70 CD1 TYR A 28 1.026 9.261 1.310 1.00 12.50 C ATOM 71 CD2 TYR A 28 -1.180 9.669 0.397 1.00 12.50 C ATOM 72 CE1 TYR A 28 0.829 10.282 2.246 1.00 12.50 C ATOM 73 CE2 TYR A 28 -1.381 10.688 1.333 1.00 12.50 C ATOM 74 CZ TYR A 28 -0.376 10.996 2.258 1.00 12.50 C ATOM 75 OH TYR A 28 -0.575 12.001 3.183 1.00 12.50 O ATOM 0 H TYR A 28 -0.353 9.040 -3.169 1.00 12.50 H new ATOM 0 HA TYR A 28 2.010 8.732 -1.441 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -0.740 7.483 -0.969 1.00 12.50 H new ATOM 0 HB3 TYR A 28 0.719 6.997 -0.129 1.00 12.50 H new ATOM 0 HD1 TYR A 28 1.954 8.708 1.302 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -1.955 9.432 -0.317 1.00 12.50 H new ATOM 0 HE1 TYR A 28 1.605 10.519 2.958 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -2.311 11.237 1.343 1.00 12.50 H new ATOM 0 HH TYR A 28 0.219 12.084 3.752 1.00 12.50 H new ATOM 85 N CYS A 29 0.356 6.256 -2.911 1.00 12.50 N ATOM 86 CA CYS A 29 0.510 5.060 -3.754 1.00 12.50 C ATOM 87 C CYS A 29 1.022 5.432 -5.145 1.00 12.50 C ATOM 88 O CYS A 29 0.776 6.538 -5.626 1.00 12.50 O ATOM 89 CB CYS A 29 -0.836 4.301 -3.824 1.00 12.50 C ATOM 90 SG CYS A 29 -1.490 4.182 -5.534 1.00 12.50 S ATOM 0 H CYS A 29 -0.571 6.361 -2.498 1.00 12.50 H new ATOM 0 HA CYS A 29 1.255 4.401 -3.308 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -0.705 3.298 -3.418 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -1.567 4.807 -3.193 1.00 12.50 H new ATOM 0 HG CYS A 29 -1.430 2.947 -5.937 1.00 12.50 H new ATOM 95 N PHE A 30 1.756 4.503 -5.773 1.00 12.50 N ATOM 96 CA PHE A 30 2.327 4.739 -7.105 1.00 12.50 C ATOM 97 C PHE A 30 1.252 5.158 -8.107 1.00 12.50 C ATOM 98 O PHE A 30 1.537 5.406 -9.278 1.00 12.50 O ATOM 99 CB PHE A 30 3.045 3.480 -7.602 1.00 16.66 C ATOM 100 CG PHE A 30 2.049 2.374 -7.876 1.00 16.66 C ATOM 101 CD1 PHE A 30 1.622 1.542 -6.832 1.00 16.66 C ATOM 102 CD2 PHE A 30 1.560 2.174 -9.174 1.00 16.66 C ATOM 103 CE1 PHE A 30 0.711 0.510 -7.088 1.00 50.00 C ATOM 104 CE2 PHE A 30 0.647 1.143 -9.428 1.00 50.00 C ATOM 105 CZ PHE A 30 0.222 0.313 -8.385 1.00 50.00 C ATOM 0 H PHE A 30 1.967 3.585 -5.382 1.00 12.50 H new ATOM 0 HA PHE A 30 3.045 5.555 -7.021 1.00 12.50 H new ATOM 0 HB2 PHE A 30 3.603 3.707 -8.510 1.00 16.66 H new ATOM 0 HB3 PHE A 30 3.769 3.149 -6.857 1.00 16.66 H new ATOM 0 HD1 PHE A 30 1.995 1.697 -5.831 1.00 16.66 H new ATOM 0 HD2 PHE A 30 1.887 2.815 -9.979 1.00 16.66 H new ATOM 0 HE1 PHE A 30 0.385 -0.134 -6.285 1.00 50.00 H new ATOM 0 HE2 PHE A 30 0.271 0.989 -10.429 1.00 50.00 H new ATOM 0 HZ PHE A 30 -0.484 -0.481 -8.581 1.00 50.00 H new ATOM 115 N CYS A 31 0.024 5.253 -7.619 1.00 12.50 N ATOM 116 CA CYS A 31 -1.112 5.659 -8.428 1.00 12.50 C ATOM 117 C CYS A 31 -1.014 7.151 -8.752 1.00 12.50 C ATOM 118 O CYS A 31 -1.892 7.718 -9.402 1.00 12.50 O ATOM 119 CB CYS A 31 -2.392 5.372 -7.644 1.00 12.50 C ATOM 120 SG CYS A 31 -2.009 4.231 -6.261 1.00 12.50 S ATOM 0 H CYS A 31 -0.212 5.050 -6.648 1.00 12.50 H new ATOM 0 HA CYS A 31 -1.121 5.104 -9.366 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -2.813 6.301 -7.259 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -3.142 4.930 -8.299 1.00 12.50 H new ATOM 0 HG CYS A 31 -2.834 4.446 -5.280 1.00 12.50 H new ATOM 125 N ARG A 32 0.080 7.762 -8.296 1.00 12.50 N ATOM 126 CA ARG A 32 0.367 9.187 -8.513 1.00 12.50 C ATOM 127 C ARG A 32 -0.818 10.103 -8.199 1.00 12.50 C ATOM 128 O ARG A 32 -0.966 11.164 -8.806 1.00 12.50 O ATOM 129 CB ARG A 32 0.875 9.440 -9.945 1.00 12.50 C ATOM 130 CG ARG A 32 -0.065 8.834 -10.988 1.00 12.50 C ATOM 131 CD ARG A 32 0.468 9.167 -12.378 1.00 50.00 C ATOM 132 NE ARG A 32 -0.309 8.474 -13.393 1.00 50.00 N ATOM 133 CZ ARG A 32 -0.012 7.237 -13.768 1.00 50.00 C ATOM 134 NH1 ARG A 32 0.898 6.549 -13.131 1.00 50.00 N ATOM 135 NH2 ARG A 32 -0.668 6.700 -14.754 1.00 50.00 N ATOM 0 H ARG A 32 0.801 7.280 -7.760 1.00 12.50 H new ATOM 0 HA ARG A 32 1.154 9.441 -7.803 1.00 12.50 H new ATOM 0 HB2 ARG A 32 0.966 10.513 -10.116 1.00 12.50 H new ATOM 0 HB3 ARG A 32 1.871 9.013 -10.060 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -0.129 7.754 -10.857 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -1.073 9.231 -10.865 1.00 12.50 H new ATOM 0 HD2 ARG A 32 0.421 10.243 -12.545 1.00 50.00 H new ATOM 0 HD3 ARG A 32 1.516 8.878 -12.452 1.00 50.00 H new ATOM 0 HE ARG A 32 -1.100 8.950 -13.826 1.00 50.00 H new ATOM 0 HH11 ARG A 32 1.387 6.963 -12.337 1.00 50.00 H new ATOM 0 HH12 ARG A 32 1.119 5.598 -13.427 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -1.400 7.229 -15.228 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -0.451 5.750 -15.054 1.00 50.00 H new ATOM 149 N ASN A 33 -1.626 9.720 -7.217 1.00 12.50 N ATOM 150 CA ASN A 33 -2.748 10.560 -6.808 1.00 12.50 C ATOM 151 C ASN A 33 -2.942 10.474 -5.298 1.00 12.50 C ATOM 152 O ASN A 33 -2.269 9.702 -4.615 1.00 12.50 O ATOM 153 CB ASN A 33 -4.039 10.203 -7.556 1.00 12.50 C ATOM 154 CG ASN A 33 -4.250 8.696 -7.610 1.00 12.50 C ATOM 155 OD1 ASN A 33 -4.697 8.173 -8.631 1.00 50.00 O ATOM 156 ND2 ASN A 33 -3.964 7.961 -6.576 1.00 50.00 N ATOM 0 H ASN A 33 -1.529 8.848 -6.696 1.00 12.50 H new ATOM 0 HA ASN A 33 -2.509 11.590 -7.073 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -4.889 10.674 -7.063 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -3.997 10.603 -8.569 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -4.110 6.952 -6.611 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -3.594 8.393 -5.730 1.00 50.00 H new ATOM 163 N VAL A 34 -3.820 11.322 -4.791 1.00 12.50 N ATOM 164 CA VAL A 34 -4.074 11.420 -3.357 1.00 12.50 C ATOM 165 C VAL A 34 -4.650 10.141 -2.731 1.00 12.50 C ATOM 166 O VAL A 34 -5.083 9.224 -3.431 1.00 12.50 O ATOM 167 CB VAL A 34 -4.993 12.608 -3.121 1.00 12.50 C ATOM 168 CG1 VAL A 34 -5.400 12.687 -1.652 1.00 12.50 C ATOM 169 CG2 VAL A 34 -4.224 13.869 -3.502 1.00 12.50 C ATOM 0 H VAL A 34 -4.377 11.962 -5.357 1.00 12.50 H new ATOM 0 HA VAL A 34 -3.115 11.561 -2.858 1.00 12.50 H new ATOM 0 HB VAL A 34 -5.898 12.504 -3.720 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -6.058 13.543 -1.502 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -5.924 11.774 -1.370 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -4.510 12.801 -1.033 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -4.857 14.743 -3.344 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -3.331 13.951 -2.883 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -3.935 13.816 -4.552 1.00 12.50 H new ATOM 179 N SER A 35 -4.622 10.115 -1.388 1.00 12.50 N ATOM 180 CA SER A 35 -5.105 8.976 -0.602 1.00 12.50 C ATOM 181 C SER A 35 -6.614 9.058 -0.370 1.00 12.50 C ATOM 182 O SER A 35 -7.087 8.851 0.748 1.00 12.50 O ATOM 183 CB SER A 35 -4.359 8.953 0.744 1.00 12.50 C ATOM 184 OG SER A 35 -5.027 8.123 1.687 1.00 12.50 O ATOM 0 H SER A 35 -4.264 10.883 -0.821 1.00 12.50 H new ATOM 0 HA SER A 35 -4.910 8.057 -1.154 1.00 12.50 H new ATOM 0 HB2 SER A 35 -3.342 8.591 0.593 1.00 12.50 H new ATOM 0 HB3 SER A 35 -4.282 9.966 1.138 1.00 12.50 H new ATOM 0 HG SER A 35 -5.870 8.545 1.954 1.00 12.50 H new ATOM 190 N TYR A 36 -7.362 9.341 -1.441 1.00 12.50 N ATOM 191 CA TYR A 36 -8.839 9.431 -1.380 1.00 12.50 C ATOM 192 C TYR A 36 -9.376 9.143 0.021 1.00 12.50 C ATOM 193 O TYR A 36 -9.684 10.062 0.782 1.00 12.50 O ATOM 194 CB TYR A 36 -9.494 8.444 -2.371 1.00 12.50 C ATOM 195 CG TYR A 36 -8.462 7.874 -3.309 1.00 12.50 C ATOM 196 CD1 TYR A 36 -7.338 7.211 -2.805 1.00 12.50 C ATOM 197 CD2 TYR A 36 -8.628 8.014 -4.690 1.00 12.50 C ATOM 198 CE1 TYR A 36 -6.378 6.697 -3.673 1.00 12.50 C ATOM 199 CE2 TYR A 36 -7.666 7.494 -5.565 1.00 12.50 C ATOM 200 CZ TYR A 36 -6.537 6.838 -5.055 1.00 12.50 C ATOM 201 OH TYR A 36 -5.595 6.308 -5.912 1.00 12.50 O ATOM 0 H TYR A 36 -6.974 9.514 -2.368 1.00 12.50 H new ATOM 0 HA TYR A 36 -9.095 10.456 -1.650 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -9.980 7.637 -1.822 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -10.270 8.954 -2.942 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -7.214 7.097 -1.738 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -9.497 8.522 -5.082 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -5.510 6.189 -3.279 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -7.794 7.598 -6.632 1.00 12.50 H new ATOM 0 HH TYR A 36 -5.079 5.619 -5.445 1.00 12.50 H new ATOM 211 N GLY A 37 -9.492 7.856 0.360 1.00 16.66 N ATOM 212 CA GLY A 37 -9.997 7.474 1.673 1.00 16.66 C ATOM 213 C GLY A 37 -9.393 6.155 2.169 1.00 16.66 C ATOM 214 O GLY A 37 -8.625 6.152 3.131 1.00 16.66 O ATOM 0 H GLY A 37 -9.246 7.075 -0.249 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -9.774 8.265 2.389 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -11.082 7.380 1.629 1.00 16.66 H new ATOM 218 N PRO A 38 -9.742 5.047 1.550 1.00 12.50 N ATOM 219 CA PRO A 38 -9.248 3.685 1.956 1.00 12.50 C ATOM 220 C PRO A 38 -7.761 3.478 1.665 1.00 12.50 C ATOM 221 O PRO A 38 -7.390 3.194 0.530 1.00 12.50 O ATOM 222 CB PRO A 38 -10.103 2.728 1.116 1.00 50.00 C ATOM 223 CG PRO A 38 -10.548 3.520 -0.069 1.00 50.00 C ATOM 224 CD PRO A 38 -10.653 4.972 0.392 1.00 50.00 C ATOM 0 HA PRO A 38 -9.340 3.529 3.031 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -9.527 1.855 0.810 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -10.957 2.363 1.686 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.836 3.424 -0.889 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -11.509 3.160 -0.437 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -10.354 5.663 -0.396 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.675 5.229 0.671 1.00 50.00 H new ATOM 232 N MET A 39 -6.917 3.623 2.693 1.00 12.50 N ATOM 233 CA MET A 39 -5.472 3.463 2.512 1.00 12.50 C ATOM 234 C MET A 39 -4.830 2.516 3.525 1.00 12.50 C ATOM 235 O MET A 39 -5.430 2.131 4.528 1.00 12.50 O ATOM 236 CB MET A 39 -4.785 4.831 2.603 1.00 12.50 C ATOM 237 CG MET A 39 -4.511 5.367 1.195 1.00 12.50 C ATOM 238 SD MET A 39 -2.830 6.034 1.109 1.00 12.50 S ATOM 239 CE MET A 39 -2.755 6.250 -0.687 1.00 12.50 C ATOM 0 H MET A 39 -7.205 3.848 3.645 1.00 12.50 H new ATOM 0 HA MET A 39 -5.334 3.018 1.526 1.00 12.50 H new ATOM 0 HB2 MET A 39 -5.416 5.530 3.152 1.00 12.50 H new ATOM 0 HB3 MET A 39 -3.850 4.743 3.157 1.00 12.50 H new ATOM 0 HG2 MET A 39 -4.634 4.569 0.462 1.00 12.50 H new ATOM 0 HG3 MET A 39 -5.234 6.144 0.945 1.00 12.50 H new ATOM 0 HE1 MET A 39 -1.831 5.815 -1.068 1.00 12.50 H new ATOM 0 HE2 MET A 39 -3.608 5.753 -1.149 1.00 12.50 H new ATOM 0 HE3 MET A 39 -2.781 7.313 -0.927 1.00 12.50 H new ATOM 249 N VAL A 40 -3.575 2.172 3.224 1.00 12.50 N ATOM 250 CA VAL A 40 -2.758 1.295 4.058 1.00 12.50 C ATOM 251 C VAL A 40 -1.294 1.665 3.868 1.00 12.50 C ATOM 252 O VAL A 40 -0.940 2.279 2.864 1.00 12.50 O ATOM 253 CB VAL A 40 -2.954 -0.178 3.682 1.00 12.50 C ATOM 254 CG1 VAL A 40 -2.634 -0.380 2.195 1.00 12.50 C ATOM 255 CG2 VAL A 40 -2.012 -1.048 4.527 1.00 12.50 C ATOM 0 H VAL A 40 -3.095 2.499 2.385 1.00 12.50 H new ATOM 0 HA VAL A 40 -3.061 1.424 5.097 1.00 12.50 H new ATOM 0 HB VAL A 40 -3.989 -0.464 3.871 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -2.775 -1.428 1.932 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -3.300 0.238 1.592 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -1.600 -0.093 2.003 1.00 12.50 H new ATOM 0 HG21 VAL A 40 -2.149 -2.096 4.262 1.00 12.50 H new ATOM 0 HG22 VAL A 40 -0.979 -0.757 4.336 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -2.238 -0.909 5.584 1.00 12.50 H new ATOM 265 N ALA A 41 -0.450 1.294 4.822 1.00 12.50 N ATOM 266 CA ALA A 41 0.971 1.603 4.719 1.00 12.50 C ATOM 267 C ALA A 41 1.790 0.340 4.472 1.00 12.50 C ATOM 268 O ALA A 41 1.531 -0.703 5.073 1.00 12.50 O ATOM 269 CB ALA A 41 1.453 2.280 6.003 1.00 50.00 C ATOM 0 H ALA A 41 -0.719 0.786 5.665 1.00 12.50 H new ATOM 0 HA ALA A 41 1.110 2.277 3.874 1.00 12.50 H new ATOM 0 HB1 ALA A 41 2.516 2.507 5.918 1.00 50.00 H new ATOM 0 HB2 ALA A 41 0.896 3.204 6.159 1.00 50.00 H new ATOM 0 HB3 ALA A 41 1.292 1.612 6.849 1.00 50.00 H new ATOM 275 N CYS A 42 2.786 0.448 3.591 1.00 12.50 N ATOM 276 CA CYS A 42 3.649 -0.688 3.275 1.00 12.50 C ATOM 277 C CYS A 42 4.346 -1.186 4.540 1.00 12.50 C ATOM 278 O CYS A 42 5.103 -0.448 5.173 1.00 12.50 O ATOM 279 CB CYS A 42 4.710 -0.278 2.236 1.00 12.50 C ATOM 280 SG CYS A 42 4.948 -1.649 0.986 1.00 12.50 S ATOM 0 H CYS A 42 3.013 1.305 3.087 1.00 12.50 H new ATOM 0 HA CYS A 42 3.032 -1.487 2.863 1.00 12.50 H new ATOM 0 HB2 CYS A 42 4.401 0.636 1.730 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.655 -0.062 2.735 1.00 12.50 H new ATOM 0 HG CYS A 42 5.628 -1.200 -0.027 1.00 12.50 H new ATOM 285 N ASP A 43 4.085 -2.439 4.903 1.00 12.50 N ATOM 286 CA ASP A 43 4.698 -3.028 6.091 1.00 12.50 C ATOM 287 C ASP A 43 5.838 -3.961 5.681 1.00 12.50 C ATOM 288 O ASP A 43 6.000 -5.050 6.232 1.00 12.50 O ATOM 289 CB ASP A 43 3.646 -3.794 6.903 1.00 12.50 C ATOM 290 CG ASP A 43 3.114 -2.919 8.036 1.00 12.50 C ATOM 291 OD1 ASP A 43 2.741 -1.791 7.759 1.00 12.50 O ATOM 292 OD2 ASP A 43 3.082 -3.391 9.163 1.00 12.50 O ATOM 0 H ASP A 43 3.457 -3.063 4.396 1.00 12.50 H new ATOM 0 HA ASP A 43 5.104 -2.231 6.714 1.00 12.50 H new ATOM 0 HB2 ASP A 43 2.826 -4.099 6.253 1.00 12.50 H new ATOM 0 HB3 ASP A 43 4.084 -4.705 7.312 1.00 12.50 H new ATOM 297 N ASN A 44 6.623 -3.510 4.702 1.00 12.50 N ATOM 298 CA ASN A 44 7.756 -4.290 4.202 1.00 12.50 C ATOM 299 C ASN A 44 9.053 -3.497 4.354 1.00 12.50 C ATOM 300 O ASN A 44 9.130 -2.342 3.933 1.00 12.50 O ATOM 301 CB ASN A 44 7.524 -4.656 2.723 1.00 12.50 C ATOM 302 CG ASN A 44 8.848 -4.882 1.978 1.00 12.50 C ATOM 303 OD1 ASN A 44 9.860 -5.223 2.588 1.00 12.50 O ATOM 304 ND2 ASN A 44 8.894 -4.723 0.683 1.00 12.50 N ATOM 0 H ASN A 44 6.495 -2.610 4.240 1.00 12.50 H new ATOM 0 HA ASN A 44 7.841 -5.207 4.786 1.00 12.50 H new ATOM 0 HB2 ASN A 44 6.914 -5.558 2.663 1.00 12.50 H new ATOM 0 HB3 ASN A 44 6.963 -3.859 2.235 1.00 12.50 H new ATOM 0 HD21 ASN A 44 9.767 -4.882 0.180 1.00 12.50 H new ATOM 0 HD22 ASN A 44 8.057 -4.440 0.174 1.00 12.50 H new ATOM 311 N PRO A 45 10.067 -4.097 4.938 1.00 12.50 N ATOM 312 CA PRO A 45 11.392 -3.436 5.140 1.00 12.50 C ATOM 313 C PRO A 45 11.840 -2.657 3.902 1.00 12.50 C ATOM 314 O PRO A 45 12.585 -1.682 4.006 1.00 12.50 O ATOM 315 CB PRO A 45 12.330 -4.604 5.442 1.00 25.00 C ATOM 316 CG PRO A 45 11.462 -5.647 6.066 1.00 25.00 C ATOM 317 CD PRO A 45 10.066 -5.475 5.466 1.00 25.00 C ATOM 0 HA PRO A 45 11.371 -2.692 5.937 1.00 12.50 H new ATOM 0 HB2 PRO A 45 12.802 -4.976 4.533 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.131 -4.302 6.117 1.00 25.00 H new ATOM 0 HG2 PRO A 45 11.850 -6.645 5.863 1.00 25.00 H new ATOM 0 HG3 PRO A 45 11.435 -5.530 7.149 1.00 25.00 H new ATOM 0 HD2 PRO A 45 9.879 -6.204 4.677 1.00 25.00 H new ATOM 0 HD3 PRO A 45 9.289 -5.613 6.218 1.00 25.00 H new ATOM 325 N ALA A 46 11.358 -3.088 2.736 1.00 12.50 N ATOM 326 CA ALA A 46 11.680 -2.423 1.479 1.00 12.50 C ATOM 327 C ALA A 46 10.575 -1.422 1.136 1.00 12.50 C ATOM 328 O ALA A 46 10.719 -0.232 1.407 1.00 12.50 O ATOM 329 CB ALA A 46 11.826 -3.459 0.359 1.00 50.00 C ATOM 0 H ALA A 46 10.743 -3.896 2.639 1.00 12.50 H new ATOM 0 HA ALA A 46 12.625 -1.890 1.583 1.00 12.50 H new ATOM 0 HB1 ALA A 46 12.066 -2.953 -0.576 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.625 -4.156 0.610 1.00 50.00 H new ATOM 0 HB3 ALA A 46 10.890 -4.006 0.245 1.00 50.00 H new ATOM 335 N CYS A 47 9.468 -1.928 0.568 1.00 12.50 N ATOM 336 CA CYS A 47 8.309 -1.095 0.209 1.00 12.50 C ATOM 337 C CYS A 47 8.728 0.371 -0.033 1.00 12.50 C ATOM 338 O CYS A 47 8.774 1.171 0.905 1.00 12.50 O ATOM 339 CB CYS A 47 7.286 -1.158 1.356 1.00 12.50 C ATOM 340 SG CYS A 47 5.744 -2.048 0.858 1.00 12.50 S ATOM 0 H CYS A 47 9.352 -2.917 0.346 1.00 12.50 H new ATOM 0 HA CYS A 47 7.872 -1.475 -0.715 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.733 -1.660 2.214 1.00 12.50 H new ATOM 0 HB3 CYS A 47 7.034 -0.146 1.674 1.00 12.50 H new ATOM 0 HG CYS A 47 4.857 -1.187 0.455 1.00 12.50 H new ATOM 345 N PRO A 48 9.046 0.724 -1.258 1.00 12.50 N ATOM 346 CA PRO A 48 9.489 2.110 -1.632 1.00 12.50 C ATOM 347 C PRO A 48 8.695 3.224 -0.938 1.00 12.50 C ATOM 348 O PRO A 48 9.246 4.283 -0.633 1.00 12.50 O ATOM 349 CB PRO A 48 9.287 2.145 -3.146 1.00 25.00 C ATOM 350 CG PRO A 48 9.477 0.732 -3.591 1.00 25.00 C ATOM 351 CD PRO A 48 9.012 -0.160 -2.435 1.00 25.00 C ATOM 0 HA PRO A 48 10.515 2.298 -1.317 1.00 12.50 H new ATOM 0 HB2 PRO A 48 8.293 2.510 -3.404 1.00 25.00 H new ATOM 0 HB3 PRO A 48 10.005 2.810 -3.625 1.00 25.00 H new ATOM 0 HG2 PRO A 48 8.899 0.529 -4.493 1.00 25.00 H new ATOM 0 HG3 PRO A 48 10.522 0.539 -3.832 1.00 25.00 H new ATOM 0 HD2 PRO A 48 8.009 -0.549 -2.611 1.00 25.00 H new ATOM 0 HD3 PRO A 48 9.670 -1.020 -2.306 1.00 25.00 H new ATOM 359 N PHE A 49 7.407 2.982 -0.689 1.00 12.50 N ATOM 360 CA PHE A 49 6.559 3.975 -0.022 1.00 12.50 C ATOM 361 C PHE A 49 5.902 3.354 1.209 1.00 12.50 C ATOM 362 O PHE A 49 6.194 2.210 1.555 1.00 12.50 O ATOM 363 CB PHE A 49 5.490 4.497 -0.990 1.00 50.00 C ATOM 364 CG PHE A 49 6.114 5.475 -1.957 1.00 50.00 C ATOM 365 CD1 PHE A 49 6.649 5.014 -3.167 1.00 50.00 C ATOM 366 CD2 PHE A 49 6.148 6.840 -1.652 1.00 50.00 C ATOM 367 CE1 PHE A 49 7.220 5.919 -4.070 1.00 50.00 C ATOM 368 CE2 PHE A 49 6.721 7.744 -2.555 1.00 50.00 C ATOM 369 CZ PHE A 49 7.255 7.284 -3.765 1.00 50.00 C ATOM 0 H PHE A 49 6.930 2.115 -0.936 1.00 12.50 H new ATOM 0 HA PHE A 49 7.179 4.814 0.294 1.00 12.50 H new ATOM 0 HB2 PHE A 49 5.043 3.666 -1.536 1.00 50.00 H new ATOM 0 HB3 PHE A 49 4.688 4.982 -0.434 1.00 50.00 H new ATOM 0 HD1 PHE A 49 6.621 3.961 -3.403 1.00 50.00 H new ATOM 0 HD2 PHE A 49 5.733 7.196 -0.721 1.00 50.00 H new ATOM 0 HE1 PHE A 49 7.634 5.563 -5.002 1.00 50.00 H new ATOM 0 HE2 PHE A 49 6.751 8.797 -2.318 1.00 50.00 H new ATOM 0 HZ PHE A 49 7.694 7.982 -4.462 1.00 50.00 H new ATOM 379 N GLU A 50 5.029 4.111 1.879 1.00 12.50 N ATOM 380 CA GLU A 50 4.368 3.601 3.081 1.00 12.50 C ATOM 381 C GLU A 50 2.914 4.072 3.164 1.00 12.50 C ATOM 382 O GLU A 50 2.371 4.231 4.256 1.00 12.50 O ATOM 383 CB GLU A 50 5.140 4.049 4.328 1.00 12.50 C ATOM 384 CG GLU A 50 6.109 2.942 4.750 1.00 12.50 C ATOM 385 CD GLU A 50 6.521 3.124 6.212 1.00 12.50 C ATOM 386 OE1 GLU A 50 6.731 4.258 6.615 1.00 12.50 O ATOM 387 OE2 GLU A 50 6.624 2.126 6.905 1.00 12.50 O ATOM 0 H GLU A 50 4.768 5.061 1.616 1.00 12.50 H new ATOM 0 HA GLU A 50 4.362 2.512 3.028 1.00 12.50 H new ATOM 0 HB2 GLU A 50 5.688 4.968 4.119 1.00 12.50 H new ATOM 0 HB3 GLU A 50 4.446 4.269 5.139 1.00 12.50 H new ATOM 0 HG2 GLU A 50 5.639 1.968 4.616 1.00 12.50 H new ATOM 0 HG3 GLU A 50 6.992 2.960 4.112 1.00 12.50 H new ATOM 394 N TRP A 51 2.286 4.271 2.006 1.00 12.50 N ATOM 395 CA TRP A 51 0.889 4.703 1.955 1.00 12.50 C ATOM 396 C TRP A 51 0.289 4.393 0.577 1.00 12.50 C ATOM 397 O TRP A 51 0.750 4.901 -0.447 1.00 12.50 O ATOM 398 CB TRP A 51 0.780 6.205 2.252 1.00 12.50 C ATOM 399 CG TRP A 51 0.929 6.464 3.726 1.00 12.50 C ATOM 400 CD1 TRP A 51 1.827 7.320 4.274 1.00 12.50 C ATOM 401 CD2 TRP A 51 0.177 5.895 4.845 1.00 12.50 C ATOM 402 NE1 TRP A 51 1.675 7.314 5.649 1.00 12.50 N ATOM 403 CE2 TRP A 51 0.676 6.450 6.050 1.00 12.50 C ATOM 404 CE3 TRP A 51 -0.874 4.963 4.934 1.00 12.50 C ATOM 405 CZ2 TRP A 51 0.152 6.093 7.293 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -1.403 4.603 6.185 1.00 12.50 C ATOM 407 CH2 TRP A 51 -0.891 5.166 7.361 1.00 12.50 C ATOM 0 H TRP A 51 2.721 4.141 1.092 1.00 12.50 H new ATOM 0 HA TRP A 51 0.330 4.157 2.715 1.00 12.50 H new ATOM 0 HB2 TRP A 51 1.550 6.747 1.702 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -0.183 6.581 1.907 1.00 12.50 H new ATOM 0 HD1 TRP A 51 2.545 7.911 3.725 1.00 12.50 H new ATOM 0 HE1 TRP A 51 2.233 7.879 6.289 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -1.277 4.521 4.034 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 0.550 6.530 8.197 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -2.210 3.887 6.240 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -1.302 4.884 8.319 1.00 12.50 H new ATOM 418 N PHE A 52 -0.734 3.538 0.565 1.00 12.50 N ATOM 419 CA PHE A 52 -1.398 3.132 -0.678 1.00 12.50 C ATOM 420 C PHE A 52 -2.885 2.930 -0.412 1.00 12.50 C ATOM 421 O PHE A 52 -3.266 2.619 0.712 1.00 12.50 O ATOM 422 CB PHE A 52 -0.791 1.822 -1.201 1.00 12.50 C ATOM 423 CG PHE A 52 0.720 1.879 -1.111 1.00 12.50 C ATOM 424 CD1 PHE A 52 1.342 1.943 0.140 1.00 12.50 C ATOM 425 CD2 PHE A 52 1.498 1.870 -2.278 1.00 12.50 C ATOM 426 CE1 PHE A 52 2.732 2.000 0.230 1.00 12.50 C ATOM 427 CE2 PHE A 52 2.895 1.921 -2.181 1.00 12.50 C ATOM 428 CZ PHE A 52 3.509 1.989 -0.927 1.00 12.50 C ATOM 0 H PHE A 52 -1.124 3.111 1.405 1.00 12.50 H new ATOM 0 HA PHE A 52 -1.258 3.911 -1.427 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.167 0.980 -0.620 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.096 1.657 -2.234 1.00 12.50 H new ATOM 0 HD1 PHE A 52 0.744 1.948 1.039 1.00 12.50 H new ATOM 0 HD2 PHE A 52 1.023 1.824 -3.247 1.00 12.50 H new ATOM 0 HE1 PHE A 52 3.208 2.053 1.198 1.00 12.50 H new ATOM 0 HE2 PHE A 52 3.498 1.908 -3.077 1.00 12.50 H new ATOM 0 HZ PHE A 52 4.586 2.033 -0.855 1.00 12.50 H new ATOM 438 N HIS A 53 -3.727 3.110 -1.432 1.00 12.50 N ATOM 439 CA HIS A 53 -5.174 2.945 -1.242 1.00 12.50 C ATOM 440 C HIS A 53 -5.702 1.676 -1.898 1.00 12.50 C ATOM 441 O HIS A 53 -5.106 1.138 -2.828 1.00 12.50 O ATOM 442 CB HIS A 53 -5.919 4.214 -1.697 1.00 12.50 C ATOM 443 CG HIS A 53 -6.666 4.028 -2.986 1.00 12.50 C ATOM 444 ND1 HIS A 53 -6.025 3.959 -4.210 1.00 12.50 N ATOM 445 CD2 HIS A 53 -8.011 4.023 -3.264 1.00 12.50 C ATOM 446 CE1 HIS A 53 -6.975 3.930 -5.161 1.00 12.50 C ATOM 447 NE2 HIS A 53 -8.205 3.965 -4.638 1.00 12.50 N ATOM 0 H HIS A 53 -3.443 3.364 -2.378 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.367 2.817 -0.177 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -6.620 4.516 -0.918 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -5.202 5.027 -1.813 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -8.799 4.059 -2.526 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -6.769 3.884 -6.220 1.00 12.50 H new ATOM 0 HE2 HIS A 53 -9.093 3.952 -5.139 1.00 12.50 H new ATOM 456 N TYR A 54 -6.804 1.174 -1.337 1.00 12.50 N ATOM 457 CA TYR A 54 -7.419 -0.080 -1.782 1.00 12.50 C ATOM 458 C TYR A 54 -7.840 -0.051 -3.252 1.00 12.50 C ATOM 459 O TYR A 54 -8.364 -1.036 -3.772 1.00 12.50 O ATOM 460 CB TYR A 54 -8.605 -0.418 -0.869 1.00 12.50 C ATOM 461 CG TYR A 54 -8.142 -0.410 0.585 1.00 12.50 C ATOM 462 CD1 TYR A 54 -6.772 -0.379 0.895 1.00 12.50 C ATOM 463 CD2 TYR A 54 -9.086 -0.430 1.625 1.00 12.50 C ATOM 464 CE1 TYR A 54 -6.351 -0.360 2.231 1.00 12.50 C ATOM 465 CE2 TYR A 54 -8.661 -0.409 2.961 1.00 12.50 C ATOM 466 CZ TYR A 54 -7.293 -0.374 3.264 1.00 50.00 C ATOM 467 OH TYR A 54 -6.871 -0.343 4.578 1.00 50.00 O ATOM 0 H TYR A 54 -7.295 1.623 -0.564 1.00 12.50 H new ATOM 0 HA TYR A 54 -6.666 -0.864 -1.707 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -9.406 0.307 -1.011 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -9.011 -1.396 -1.128 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -6.041 -0.370 0.100 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -10.141 -0.462 1.395 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -5.297 -0.334 2.463 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -9.389 -0.420 3.758 1.00 12.50 H new ATOM 0 HH TYR A 54 -6.413 0.505 4.755 1.00 50.00 H new ATOM 477 N GLY A 55 -7.548 1.051 -3.934 1.00 12.50 N ATOM 478 CA GLY A 55 -7.834 1.156 -5.357 1.00 12.50 C ATOM 479 C GLY A 55 -6.509 1.074 -6.086 1.00 12.50 C ATOM 480 O GLY A 55 -6.395 0.477 -7.158 1.00 12.50 O ATOM 0 H GLY A 55 -7.116 1.880 -3.526 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -8.499 0.354 -5.676 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.339 2.096 -5.580 1.00 12.50 H new ATOM 484 N CYS A 56 -5.495 1.646 -5.438 1.00 12.50 N ATOM 485 CA CYS A 56 -4.135 1.616 -5.943 1.00 12.50 C ATOM 486 C CYS A 56 -3.710 0.160 -6.011 1.00 12.50 C ATOM 487 O CYS A 56 -3.071 -0.284 -6.961 1.00 12.50 O ATOM 488 CB CYS A 56 -3.207 2.370 -4.970 1.00 12.50 C ATOM 489 SG CYS A 56 -2.305 3.715 -5.820 1.00 12.50 S ATOM 0 H CYS A 56 -5.599 2.140 -4.552 1.00 12.50 H new ATOM 0 HA CYS A 56 -4.077 2.088 -6.924 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -3.795 2.784 -4.151 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -2.494 1.673 -4.530 1.00 12.50 H new ATOM 0 HG CYS A 56 -1.025 3.533 -5.683 1.00 12.50 H new ATOM 494 N VAL A 57 -4.106 -0.573 -4.971 1.00 12.50 N ATOM 495 CA VAL A 57 -3.804 -1.987 -4.857 1.00 12.50 C ATOM 496 C VAL A 57 -5.094 -2.807 -4.953 1.00 12.50 C ATOM 497 O VAL A 57 -5.942 -2.528 -5.797 1.00 12.50 O ATOM 498 CB VAL A 57 -3.107 -2.249 -3.524 1.00 12.50 C ATOM 499 CG1 VAL A 57 -2.016 -1.200 -3.292 1.00 12.50 C ATOM 500 CG2 VAL A 57 -4.130 -2.179 -2.381 1.00 12.50 C ATOM 0 H VAL A 57 -4.643 -0.198 -4.189 1.00 12.50 H new ATOM 0 HA VAL A 57 -3.143 -2.285 -5.671 1.00 12.50 H new ATOM 0 HB VAL A 57 -2.656 -3.241 -3.549 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -1.523 -1.393 -2.339 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -1.283 -1.253 -4.097 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -2.464 -0.207 -3.274 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -3.628 -2.367 -1.432 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -4.586 -1.189 -2.361 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -4.903 -2.931 -2.538 1.00 12.50 H new ATOM 510 N GLY A 58 -5.237 -3.821 -4.094 1.00 12.50 N ATOM 511 CA GLY A 58 -6.431 -4.659 -4.126 1.00 12.50 C ATOM 512 C GLY A 58 -6.694 -5.372 -2.795 1.00 12.50 C ATOM 513 O GLY A 58 -6.112 -6.426 -2.522 1.00 12.50 O ATOM 0 H GLY A 58 -4.553 -4.075 -3.382 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -7.294 -4.044 -4.380 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -6.326 -5.402 -4.916 1.00 12.50 H new ATOM 517 N LEU A 59 -7.599 -4.807 -1.986 1.00 12.50 N ATOM 518 CA LEU A 59 -7.959 -5.407 -0.709 1.00 12.50 C ATOM 519 C LEU A 59 -9.096 -4.649 -0.022 1.00 12.50 C ATOM 520 O LEU A 59 -8.934 -3.519 0.434 1.00 12.50 O ATOM 521 CB LEU A 59 -6.762 -5.524 0.254 1.00 12.50 C ATOM 522 CG LEU A 59 -5.729 -4.369 0.140 1.00 12.50 C ATOM 523 CD1 LEU A 59 -6.244 -3.132 -0.608 1.00 12.50 C ATOM 524 CD2 LEU A 59 -5.338 -3.936 1.549 1.00 12.50 C ATOM 0 H LEU A 59 -8.090 -3.938 -2.198 1.00 12.50 H new ATOM 0 HA LEU A 59 -8.299 -6.415 -0.948 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -7.137 -5.560 1.277 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -6.253 -6.470 0.068 1.00 12.50 H new ATOM 0 HG LEU A 59 -4.890 -4.760 -0.435 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -5.461 -2.375 -0.642 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -6.523 -3.411 -1.624 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -7.115 -2.730 -0.090 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -4.612 -3.125 1.492 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -6.224 -3.593 2.083 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -4.898 -4.780 2.080 1.00 12.50 H new ATOM 536 N LYS A 60 -10.246 -5.302 0.078 1.00 12.50 N ATOM 537 CA LYS A 60 -11.399 -4.701 0.739 1.00 12.50 C ATOM 538 C LYS A 60 -11.131 -4.615 2.235 1.00 12.50 C ATOM 539 O LYS A 60 -11.244 -5.614 2.949 1.00 12.50 O ATOM 540 CB LYS A 60 -12.645 -5.551 0.481 1.00 50.00 C ATOM 541 CG LYS A 60 -12.872 -5.699 -1.026 1.00 50.00 C ATOM 542 CD LYS A 60 -14.164 -6.487 -1.271 1.00 50.00 C ATOM 543 CE LYS A 60 -13.981 -7.937 -0.812 1.00 50.00 C ATOM 544 NZ LYS A 60 -14.303 -8.048 0.641 1.00 50.00 N ATOM 0 H LYS A 60 -10.406 -6.241 -0.287 1.00 12.50 H new ATOM 0 HA LYS A 60 -11.566 -3.700 0.342 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -12.527 -6.533 0.938 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -13.515 -5.086 0.945 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -12.938 -4.716 -1.493 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -12.027 -6.213 -1.484 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -14.990 -6.026 -0.730 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -14.422 -6.461 -2.330 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -14.629 -8.596 -1.390 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -12.956 -8.259 -0.993 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -13.432 -8.242 1.176 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -14.722 -7.156 0.973 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -14.980 -8.824 0.788 1.00 50.00 H new ATOM 558 N GLN A 61 -10.755 -3.424 2.695 1.00 12.50 N ATOM 559 CA GLN A 61 -10.449 -3.206 4.108 1.00 12.50 C ATOM 560 C GLN A 61 -9.166 -3.933 4.506 1.00 12.50 C ATOM 561 O GLN A 61 -8.878 -5.025 4.012 1.00 12.50 O ATOM 562 CB GLN A 61 -11.609 -3.680 4.989 1.00 25.00 C ATOM 563 CG GLN A 61 -12.888 -2.941 4.593 1.00 25.00 C ATOM 564 CD GLN A 61 -14.049 -3.378 5.480 1.00 50.00 C ATOM 565 OE1 GLN A 61 -13.941 -4.358 6.218 1.00 50.00 O ATOM 566 NE2 GLN A 61 -15.162 -2.700 5.451 1.00 50.00 N ATOM 0 H GLN A 61 -10.655 -2.594 2.110 1.00 12.50 H new ATOM 0 HA GLN A 61 -10.304 -2.136 4.258 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -11.749 -4.755 4.877 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -11.381 -3.496 6.039 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -12.737 -1.865 4.684 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -13.124 -3.143 3.548 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -15.249 -1.889 4.839 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -15.946 -2.981 6.040 1.00 50.00 H new ATOM 575 N ALA A 62 -8.402 -3.310 5.401 1.00 12.50 N ATOM 576 CA ALA A 62 -7.146 -3.889 5.872 1.00 12.50 C ATOM 577 C ALA A 62 -7.413 -5.128 6.729 1.00 12.50 C ATOM 578 O ALA A 62 -8.040 -5.033 7.786 1.00 12.50 O ATOM 579 CB ALA A 62 -6.372 -2.856 6.698 1.00 50.00 C ATOM 0 H ALA A 62 -8.630 -2.406 5.814 1.00 12.50 H new ATOM 0 HA ALA A 62 -6.555 -4.180 5.004 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -5.437 -3.295 7.046 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -6.156 -1.984 6.080 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -6.972 -2.553 7.556 1.00 50.00 H new ATOM 585 N PRO A 63 -6.948 -6.279 6.300 1.00 16.66 N ATOM 586 CA PRO A 63 -7.139 -7.555 7.053 1.00 16.66 C ATOM 587 C PRO A 63 -6.686 -7.435 8.508 1.00 16.66 C ATOM 588 O PRO A 63 -5.856 -6.587 8.841 1.00 16.66 O ATOM 589 CB PRO A 63 -6.273 -8.566 6.295 1.00 16.66 C ATOM 590 CG PRO A 63 -6.124 -8.012 4.919 1.00 16.66 C ATOM 591 CD PRO A 63 -6.192 -6.492 5.052 1.00 16.66 C ATOM 0 HA PRO A 63 -8.189 -7.844 7.103 1.00 16.66 H new ATOM 0 HB2 PRO A 63 -5.302 -8.689 6.775 1.00 16.66 H new ATOM 0 HB3 PRO A 63 -6.745 -9.548 6.273 1.00 16.66 H new ATOM 0 HG2 PRO A 63 -5.176 -8.320 4.477 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -6.915 -8.380 4.265 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -5.197 -6.051 5.107 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -6.695 -6.038 4.198 1.00 16.66 H new ATOM 599 N LYS A 64 -7.240 -8.290 9.366 1.00 25.00 N ATOM 600 CA LYS A 64 -6.893 -8.278 10.788 1.00 25.00 C ATOM 601 C LYS A 64 -5.379 -8.267 10.977 1.00 25.00 C ATOM 602 O LYS A 64 -4.860 -7.571 11.851 1.00 25.00 O ATOM 603 CB LYS A 64 -7.488 -9.506 11.480 1.00 25.00 C ATOM 604 CG LYS A 64 -9.018 -9.453 11.390 1.00 25.00 C ATOM 605 CD LYS A 64 -9.619 -10.612 12.189 1.00 25.00 C ATOM 606 CE LYS A 64 -11.132 -10.667 11.957 1.00 25.00 C ATOM 607 NZ LYS A 64 -11.404 -11.129 10.566 1.00 25.00 N ATOM 0 H LYS A 64 -7.927 -8.997 9.104 1.00 25.00 H new ATOM 0 HA LYS A 64 -7.306 -7.373 11.233 1.00 25.00 H new ATOM 0 HB2 LYS A 64 -7.117 -10.417 11.010 1.00 25.00 H new ATOM 0 HB3 LYS A 64 -7.175 -9.536 12.524 1.00 25.00 H new ATOM 0 HG2 LYS A 64 -9.383 -8.502 11.779 1.00 25.00 H new ATOM 0 HG3 LYS A 64 -9.334 -9.514 10.348 1.00 25.00 H new ATOM 0 HD2 LYS A 64 -9.160 -11.553 11.885 1.00 25.00 H new ATOM 0 HD3 LYS A 64 -9.408 -10.483 13.251 1.00 25.00 H new ATOM 0 HE2 LYS A 64 -11.596 -11.344 12.674 1.00 25.00 H new ATOM 0 HE3 LYS A 64 -11.571 -9.682 12.117 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 -12.378 -11.489 10.504 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 -11.286 -10.333 9.907 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 -10.738 -11.888 10.316 1.00 25.00 H new ATOM 621 N GLY A 65 -4.678 -9.034 10.148 1.00 25.00 N ATOM 622 CA GLY A 65 -3.222 -9.101 10.229 1.00 25.00 C ATOM 623 C GLY A 65 -2.588 -7.849 9.634 1.00 25.00 C ATOM 624 O GLY A 65 -2.843 -6.734 10.093 1.00 25.00 O ATOM 0 H GLY A 65 -5.090 -9.614 9.417 1.00 25.00 H new ATOM 0 HA2 GLY A 65 -2.916 -9.210 11.269 1.00 25.00 H new ATOM 0 HA3 GLY A 65 -2.864 -9.983 9.698 1.00 25.00 H new ATOM 628 N LYS A 66 -1.763 -8.043 8.608 1.00 12.50 N ATOM 629 CA LYS A 66 -1.093 -6.926 7.949 1.00 12.50 C ATOM 630 C LYS A 66 -1.215 -7.040 6.434 1.00 12.50 C ATOM 631 O LYS A 66 -1.158 -8.137 5.877 1.00 12.50 O ATOM 632 CB LYS A 66 0.399 -6.906 8.302 1.00 12.50 C ATOM 633 CG LYS A 66 0.601 -6.907 9.821 1.00 12.50 C ATOM 634 CD LYS A 66 2.094 -6.711 10.128 1.00 12.50 C ATOM 635 CE LYS A 66 2.357 -6.928 11.622 1.00 12.50 C ATOM 636 NZ LYS A 66 2.069 -8.346 11.976 1.00 12.50 N ATOM 0 H LYS A 66 -1.543 -8.959 8.217 1.00 12.50 H new ATOM 0 HA LYS A 66 -1.573 -6.011 8.295 1.00 12.50 H new ATOM 0 HB2 LYS A 66 0.892 -7.774 7.865 1.00 12.50 H new ATOM 0 HB3 LYS A 66 0.867 -6.022 7.869 1.00 12.50 H new ATOM 0 HG2 LYS A 66 0.015 -6.110 10.279 1.00 12.50 H new ATOM 0 HG3 LYS A 66 0.249 -7.847 10.247 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.689 -7.410 9.541 1.00 12.50 H new ATOM 0 HD3 LYS A 66 2.404 -5.707 9.838 1.00 12.50 H new ATOM 0 HE2 LYS A 66 3.393 -6.686 11.859 1.00 12.50 H new ATOM 0 HE3 LYS A 66 1.731 -6.260 12.213 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 2.872 -8.742 12.505 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 1.212 -8.390 12.563 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 1.922 -8.898 11.107 1.00 12.50 H new ATOM 650 N TRP A 67 -1.337 -5.892 5.777 1.00 99.99 N ATOM 651 CA TRP A 67 -1.413 -5.852 4.323 1.00 99.99 C ATOM 652 C TRP A 67 -0.102 -5.294 3.788 1.00 99.99 C ATOM 653 O TRP A 67 0.629 -4.620 4.515 1.00 99.99 O ATOM 654 CB TRP A 67 -2.581 -4.971 3.862 1.00 99.99 C ATOM 655 CG TRP A 67 -2.388 -4.576 2.425 1.00 99.99 C ATOM 656 CD1 TRP A 67 -1.882 -3.392 2.009 1.00 99.99 C ATOM 657 CD2 TRP A 67 -2.676 -5.340 1.216 1.00 99.99 C ATOM 658 NE1 TRP A 67 -1.856 -3.375 0.627 1.00 99.99 N ATOM 659 CE2 TRP A 67 -2.330 -4.553 0.092 1.00 99.99 C ATOM 660 CE3 TRP A 67 -3.206 -6.623 0.987 1.00 99.99 C ATOM 661 CZ2 TRP A 67 -2.495 -5.022 -1.210 1.00 99.99 C ATOM 662 CZ3 TRP A 67 -3.374 -7.098 -0.325 1.00 99.99 C ATOM 663 CH2 TRP A 67 -3.019 -6.299 -1.420 1.00 99.99 C ATOM 0 H TRP A 67 -1.385 -4.978 6.228 1.00 99.99 H new ATOM 0 HA TRP A 67 -1.581 -6.859 3.941 1.00 99.99 H new ATOM 0 HB2 TRP A 67 -3.522 -5.510 3.977 1.00 99.99 H new ATOM 0 HB3 TRP A 67 -2.645 -4.081 4.487 1.00 99.99 H new ATOM 0 HD1 TRP A 67 -1.552 -2.590 2.653 1.00 99.99 H new ATOM 0 HE1 TRP A 67 -1.526 -2.586 0.071 1.00 99.99 H new ATOM 0 HE3 TRP A 67 -3.485 -7.246 1.824 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 -2.220 -4.402 -2.050 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 -3.779 -8.085 -0.490 1.00 99.99 H new ATOM 0 HH2 TRP A 67 -3.151 -6.671 -2.425 1.00 99.99 H new ATOM 674 N TYR A 68 0.194 -5.569 2.527 1.00 99.99 N ATOM 675 CA TYR A 68 1.426 -5.074 1.935 1.00 99.99 C ATOM 676 C TYR A 68 1.128 -4.004 0.902 1.00 99.99 C ATOM 677 O TYR A 68 0.373 -4.233 -0.040 1.00 99.99 O ATOM 678 CB TYR A 68 2.208 -6.222 1.313 1.00 99.99 C ATOM 679 CG TYR A 68 2.964 -6.924 2.416 1.00 99.99 C ATOM 680 CD1 TYR A 68 4.201 -6.424 2.846 1.00 99.99 C ATOM 681 CD2 TYR A 68 2.422 -8.063 3.020 1.00 99.99 C ATOM 682 CE1 TYR A 68 4.892 -7.064 3.877 1.00 99.99 C ATOM 683 CE2 TYR A 68 3.116 -8.706 4.051 1.00 99.99 C ATOM 684 CZ TYR A 68 4.350 -8.205 4.479 1.00 99.99 C ATOM 685 OH TYR A 68 5.033 -8.835 5.500 1.00 99.99 O ATOM 0 H TYR A 68 -0.392 -6.123 1.903 1.00 99.99 H new ATOM 0 HA TYR A 68 2.036 -4.626 2.720 1.00 99.99 H new ATOM 0 HB2 TYR A 68 1.533 -6.916 0.813 1.00 99.99 H new ATOM 0 HB3 TYR A 68 2.898 -5.847 0.557 1.00 99.99 H new ATOM 0 HD1 TYR A 68 4.619 -5.544 2.380 1.00 99.99 H new ATOM 0 HD2 TYR A 68 1.468 -8.446 2.691 1.00 99.99 H new ATOM 0 HE1 TYR A 68 5.844 -6.678 4.210 1.00 99.99 H new ATOM 0 HE2 TYR A 68 2.700 -9.588 4.516 1.00 99.99 H new ATOM 0 HH TYR A 68 4.519 -9.610 5.808 1.00 99.99 H new ATOM 695 N CYS A 69 1.719 -2.834 1.122 1.00 99.99 N ATOM 696 CA CYS A 69 1.541 -1.666 0.256 1.00 99.99 C ATOM 697 C CYS A 69 1.114 -2.008 -1.177 1.00 99.99 C ATOM 698 O CYS A 69 0.333 -1.277 -1.780 1.00 99.99 O ATOM 699 CB CYS A 69 2.832 -0.854 0.222 1.00 99.99 C ATOM 700 SG CYS A 69 4.303 -1.882 0.658 1.00 99.99 S ATOM 0 H CYS A 69 2.341 -2.665 1.912 1.00 99.99 H new ATOM 0 HA CYS A 69 0.724 -1.088 0.689 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.968 -0.429 -0.773 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.754 -0.018 0.918 1.00 99.99 H new ATOM 0 HG CYS A 69 5.348 -1.433 0.029 1.00 99.99 H new ATOM 705 N SER A 70 1.624 -3.104 -1.713 1.00 99.99 N ATOM 706 CA SER A 70 1.285 -3.528 -3.067 1.00 99.99 C ATOM 707 C SER A 70 1.577 -5.014 -3.214 1.00 99.99 C ATOM 708 O SER A 70 2.324 -5.577 -2.412 1.00 99.99 O ATOM 709 CB SER A 70 2.106 -2.736 -4.091 1.00 99.99 C ATOM 710 OG SER A 70 1.840 -1.349 -3.937 1.00 99.99 O ATOM 0 H SER A 70 2.278 -3.721 -1.231 1.00 99.99 H new ATOM 0 HA SER A 70 0.226 -3.341 -3.247 1.00 99.99 H new ATOM 0 HB2 SER A 70 3.169 -2.932 -3.951 1.00 99.99 H new ATOM 0 HB3 SER A 70 1.854 -3.056 -5.102 1.00 99.99 H new ATOM 0 HG SER A 70 1.011 -1.229 -3.428 1.00 99.99 H new ATOM 716 N LYS A 71 0.998 -5.659 -4.229 1.00 99.99 N ATOM 717 CA LYS A 71 1.246 -7.086 -4.419 1.00 99.99 C ATOM 718 C LYS A 71 2.747 -7.342 -4.435 1.00 99.99 C ATOM 719 O LYS A 71 3.206 -8.446 -4.143 1.00 99.99 O ATOM 720 CB LYS A 71 0.620 -7.599 -5.718 1.00 99.99 C ATOM 721 CG LYS A 71 0.571 -9.131 -5.660 1.00 99.99 C ATOM 722 CD LYS A 71 0.075 -9.703 -6.990 1.00 99.99 C ATOM 723 CE LYS A 71 -0.148 -11.212 -6.839 1.00 99.99 C ATOM 724 NZ LYS A 71 0.927 -11.792 -5.982 1.00 99.99 N ATOM 0 H LYS A 71 0.373 -5.231 -4.912 1.00 99.99 H new ATOM 0 HA LYS A 71 0.784 -7.624 -3.591 1.00 99.99 H new ATOM 0 HB2 LYS A 71 -0.384 -7.192 -5.842 1.00 99.99 H new ATOM 0 HB3 LYS A 71 1.206 -7.271 -6.577 1.00 99.99 H new ATOM 0 HG2 LYS A 71 1.563 -9.524 -5.436 1.00 99.99 H new ATOM 0 HG3 LYS A 71 -0.088 -9.449 -4.852 1.00 99.99 H new ATOM 0 HD2 LYS A 71 -0.853 -9.214 -7.286 1.00 99.99 H new ATOM 0 HD3 LYS A 71 0.803 -9.508 -7.777 1.00 99.99 H new ATOM 0 HE2 LYS A 71 -1.125 -11.403 -6.394 1.00 99.99 H new ATOM 0 HE3 LYS A 71 -0.145 -11.690 -7.818 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 0.976 -12.820 -6.134 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.840 -11.361 -6.232 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 0.715 -11.600 -4.982 1.00 99.99 H new ATOM 738 N ASP A 72 3.505 -6.298 -4.759 1.00 99.99 N ATOM 739 CA ASP A 72 4.955 -6.393 -4.789 1.00 99.99 C ATOM 740 C ASP A 72 5.516 -5.999 -3.426 1.00 99.99 C ATOM 741 O ASP A 72 6.382 -6.676 -2.889 1.00 99.99 O ATOM 742 CB ASP A 72 5.518 -5.471 -5.875 1.00 99.99 C ATOM 743 CG ASP A 72 5.006 -5.895 -7.254 1.00 99.99 C ATOM 744 OD1 ASP A 72 4.674 -7.059 -7.416 1.00 99.99 O ATOM 745 OD2 ASP A 72 4.958 -5.045 -8.131 1.00 99.99 O ATOM 0 H ASP A 72 3.136 -5.379 -5.004 1.00 99.99 H new ATOM 0 HA ASP A 72 5.246 -7.419 -5.016 1.00 99.99 H new ATOM 0 HB2 ASP A 72 5.226 -4.440 -5.673 1.00 99.99 H new ATOM 0 HB3 ASP A 72 6.607 -5.503 -5.859 1.00 99.99 H new ATOM 750 N CYS A 73 4.993 -4.906 -2.867 1.00 12.50 N ATOM 751 CA CYS A 73 5.425 -4.424 -1.549 1.00 12.50 C ATOM 752 C CYS A 73 5.594 -5.602 -0.580 1.00 12.50 C ATOM 753 O CYS A 73 6.370 -5.525 0.369 1.00 12.50 O ATOM 754 CB CYS A 73 4.368 -3.450 -1.012 1.00 12.50 C ATOM 755 SG CYS A 73 5.056 -2.263 0.246 1.00 12.50 S ATOM 0 H CYS A 73 4.269 -4.336 -3.305 1.00 12.50 H new ATOM 0 HA CYS A 73 6.385 -3.917 -1.641 1.00 12.50 H new ATOM 0 HB2 CYS A 73 3.944 -2.886 -1.843 1.00 12.50 H new ATOM 0 HB3 CYS A 73 3.553 -4.017 -0.562 1.00 12.50 H new ATOM 0 HG CYS A 73 4.156 -2.021 1.152 1.00 12.50 H new ATOM 760 N LYS A 74 4.871 -6.700 -0.844 1.00 12.50 N ATOM 761 CA LYS A 74 4.964 -7.893 -0.001 1.00 12.50 C ATOM 762 C LYS A 74 6.066 -8.814 -0.518 1.00 12.50 C ATOM 763 O LYS A 74 6.872 -9.329 0.258 1.00 12.50 O ATOM 764 CB LYS A 74 3.612 -8.637 0.039 1.00 16.66 C ATOM 765 CG LYS A 74 3.584 -9.797 -0.964 1.00 16.66 C ATOM 766 CD LYS A 74 2.226 -10.503 -0.887 1.00 50.00 C ATOM 767 CE LYS A 74 2.257 -11.784 -1.725 1.00 50.00 C ATOM 768 NZ LYS A 74 2.840 -12.891 -0.916 1.00 50.00 N ATOM 0 H LYS A 74 4.223 -6.784 -1.627 1.00 12.50 H new ATOM 0 HA LYS A 74 5.212 -7.584 1.014 1.00 12.50 H new ATOM 0 HB2 LYS A 74 3.434 -9.019 1.044 1.00 16.66 H new ATOM 0 HB3 LYS A 74 2.804 -7.940 -0.185 1.00 16.66 H new ATOM 0 HG2 LYS A 74 3.756 -9.424 -1.974 1.00 16.66 H new ATOM 0 HG3 LYS A 74 4.386 -10.502 -0.744 1.00 16.66 H new ATOM 0 HD2 LYS A 74 1.989 -10.742 0.150 1.00 50.00 H new ATOM 0 HD3 LYS A 74 1.440 -9.840 -1.249 1.00 50.00 H new ATOM 0 HE2 LYS A 74 1.249 -12.046 -2.047 1.00 50.00 H new ATOM 0 HE3 LYS A 74 2.849 -11.627 -2.627 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 2.862 -13.762 -1.484 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 3.808 -12.640 -0.630 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 2.258 -13.045 -0.068 1.00 50.00 H new ATOM 782 N GLU A 75 6.101 -9.003 -1.836 1.00 12.50 N ATOM 783 CA GLU A 75 7.115 -9.848 -2.453 1.00 12.50 C ATOM 784 C GLU A 75 8.479 -9.181 -2.344 1.00 12.50 C ATOM 785 O GLU A 75 9.495 -9.854 -2.176 1.00 12.50 O ATOM 786 CB GLU A 75 6.774 -10.091 -3.927 1.00 50.00 C ATOM 787 CG GLU A 75 5.420 -10.801 -4.033 1.00 50.00 C ATOM 788 CD GLU A 75 4.997 -10.944 -5.498 1.00 50.00 C ATOM 789 OE1 GLU A 75 5.502 -10.196 -6.324 1.00 50.00 O ATOM 790 OE2 GLU A 75 4.170 -11.796 -5.772 1.00 50.00 O ATOM 0 H GLU A 75 5.442 -8.584 -2.492 1.00 12.50 H new ATOM 0 HA GLU A 75 7.140 -10.806 -1.933 1.00 12.50 H new ATOM 0 HB2 GLU A 75 6.742 -9.143 -4.464 1.00 50.00 H new ATOM 0 HB3 GLU A 75 7.551 -10.696 -4.395 1.00 50.00 H new ATOM 0 HG2 GLU A 75 5.483 -11.786 -3.570 1.00 50.00 H new ATOM 0 HG3 GLU A 75 4.665 -10.238 -3.484 1.00 50.00 H new ATOM 797 N ILE A 76 8.486 -7.849 -2.427 1.00 16.66 N ATOM 798 CA ILE A 76 9.722 -7.083 -2.321 1.00 16.66 C ATOM 799 C ILE A 76 10.360 -7.333 -0.957 1.00 16.66 C ATOM 800 O ILE A 76 11.582 -7.312 -0.816 1.00 16.66 O ATOM 801 CB ILE A 76 9.437 -5.582 -2.501 1.00 50.00 C ATOM 802 CG1 ILE A 76 8.815 -5.329 -3.883 1.00 50.00 C ATOM 803 CG2 ILE A 76 10.746 -4.793 -2.396 1.00 50.00 C ATOM 804 CD1 ILE A 76 8.120 -3.962 -3.895 1.00 50.00 C ATOM 0 H ILE A 76 7.649 -7.282 -2.567 1.00 16.66 H new ATOM 0 HA ILE A 76 10.408 -7.402 -3.106 1.00 16.66 H new ATOM 0 HB ILE A 76 8.745 -5.259 -1.723 1.00 50.00 H new ATOM 0 HG12 ILE A 76 9.587 -5.362 -4.651 1.00 50.00 H new ATOM 0 HG13 ILE A 76 8.097 -6.115 -4.119 1.00 50.00 H new ATOM 0 HG21 ILE A 76 10.541 -3.730 -2.524 1.00 50.00 H new ATOM 0 HG22 ILE A 76 11.195 -4.961 -1.417 1.00 50.00 H new ATOM 0 HG23 ILE A 76 11.435 -5.126 -3.172 1.00 50.00 H new ATOM 0 HD11 ILE A 76 7.680 -3.786 -4.877 1.00 50.00 H new ATOM 0 HD12 ILE A 76 7.336 -3.946 -3.138 1.00 50.00 H new ATOM 0 HD13 ILE A 76 8.849 -3.181 -3.679 1.00 50.00 H new ATOM 816 N ALA A 77 9.510 -7.583 0.039 1.00 50.00 N ATOM 817 CA ALA A 77 9.980 -7.854 1.395 1.00 50.00 C ATOM 818 C ALA A 77 10.740 -9.174 1.439 1.00 50.00 C ATOM 819 O ALA A 77 11.825 -9.259 2.015 1.00 50.00 O ATOM 820 CB ALA A 77 8.787 -7.919 2.356 1.00 50.00 C ATOM 0 H ALA A 77 8.496 -7.603 -0.068 1.00 50.00 H new ATOM 0 HA ALA A 77 10.649 -7.049 1.699 1.00 50.00 H new ATOM 0 HB1 ALA A 77 9.144 -8.121 3.366 1.00 50.00 H new ATOM 0 HB2 ALA A 77 8.257 -6.967 2.343 1.00 50.00 H new ATOM 0 HB3 ALA A 77 8.111 -8.715 2.044 1.00 50.00 H new ATOM 826 N ASN A 78 10.158 -10.200 0.827 1.00 50.00 N ATOM 827 CA ASN A 78 10.781 -11.516 0.798 1.00 50.00 C ATOM 828 C ASN A 78 11.991 -11.520 -0.132 1.00 50.00 C ATOM 829 O ASN A 78 13.019 -12.124 0.177 1.00 50.00 O ATOM 830 CB ASN A 78 9.765 -12.561 0.325 1.00 50.00 C ATOM 831 CG ASN A 78 10.315 -13.964 0.557 1.00 50.00 C ATOM 832 OD1 ASN A 78 10.539 -14.364 1.699 1.00 50.00 O ATOM 833 ND2 ASN A 78 10.544 -14.741 -0.466 1.00 50.00 N ATOM 0 H ASN A 78 9.260 -10.145 0.347 1.00 50.00 H new ATOM 0 HA ASN A 78 11.115 -11.762 1.806 1.00 50.00 H new ATOM 0 HB2 ASN A 78 8.825 -12.436 0.863 1.00 50.00 H new ATOM 0 HB3 ASN A 78 9.548 -12.417 -0.733 1.00 50.00 H new ATOM 0 HD21 ASN A 78 10.909 -15.682 -0.320 1.00 50.00 H new ATOM 0 HD22 ASN A 78 10.358 -14.407 -1.412 1.00 50.00 H new ATOM 926 N ALA P 1 -0.971 -3.770 9.592 1.00 0.00 N ATOM 927 CA ALA P 1 -0.235 -2.658 8.929 1.00 0.00 C ATOM 928 C ALA P 1 -0.936 -1.335 9.224 1.00 0.00 C ATOM 929 O ALA P 1 -2.156 -1.290 9.381 1.00 0.00 O ATOM 930 CB ALA P 1 -0.204 -2.905 7.416 1.00 0.00 C ATOM 0 H1 ALA P 1 -0.670 -4.678 9.183 1.00 0.00 H new ATOM 0 H2 ALA P 1 -0.765 -3.764 10.611 1.00 0.00 H new ATOM 0 H3 ALA P 1 -1.993 -3.646 9.445 1.00 0.00 H new ATOM 0 HA ALA P 1 0.785 -2.613 9.310 1.00 0.00 H new ATOM 0 HB1 ALA P 1 0.334 -2.093 6.926 1.00 0.00 H new ATOM 0 HB2 ALA P 1 0.300 -3.850 7.212 1.00 0.00 H new ATOM 0 HB3 ALA P 1 -1.224 -2.948 7.033 1.00 0.00 H new ATOM 938 N ARG P 2 -0.153 -0.258 9.281 1.00 0.00 N ATOM 939 CA ARG P 2 -0.708 1.071 9.535 1.00 0.00 C ATOM 940 C ARG P 2 -1.665 1.423 8.400 1.00 0.00 C ATOM 941 O ARG P 2 -1.227 1.661 7.275 1.00 0.00 O ATOM 942 CB ARG P 2 0.414 2.124 9.616 1.00 0.00 C ATOM 943 CG ARG P 2 1.665 1.528 10.281 1.00 0.00 C ATOM 944 CD ARG P 2 2.476 0.724 9.257 1.00 0.00 C ATOM 945 NE ARG P 2 3.771 1.352 9.015 1.00 0.00 N ATOM 946 CZ ARG P 2 4.765 1.246 9.893 1.00 0.00 C ATOM 947 NH1 ARG P 2 4.579 0.615 11.022 1.00 0.00 N ATOM 948 NH2 ARG P 2 5.925 1.781 9.628 1.00 0.00 N ATOM 0 H ARG P 2 0.859 -0.279 9.156 1.00 0.00 H new ATOM 0 HA ARG P 2 -1.237 1.065 10.488 1.00 0.00 H new ATOM 0 HB2 ARG P 2 0.661 2.479 8.615 1.00 0.00 H new ATOM 0 HB3 ARG P 2 0.070 2.988 10.184 1.00 0.00 H new ATOM 0 HG2 ARG P 2 2.280 2.326 10.697 1.00 0.00 H new ATOM 0 HG3 ARG P 2 1.373 0.885 11.111 1.00 0.00 H new ATOM 0 HD2 ARG P 2 2.622 -0.293 9.620 1.00 0.00 H new ATOM 0 HD3 ARG P 2 1.921 0.652 8.322 1.00 0.00 H new ATOM 0 HE ARG P 2 3.917 1.882 8.156 1.00 0.00 H new ATOM 0 HH11 ARG P 2 3.670 0.202 11.232 1.00 0.00 H new ATOM 0 HH12 ARG P 2 5.343 0.535 11.693 1.00 0.00 H new ATOM 0 HH21 ARG P 2 6.068 2.279 8.749 1.00 0.00 H new ATOM 0 HH22 ARG P 2 6.689 1.701 10.299 1.00 0.00 H new ATOM 962 N THR P 3 -2.972 1.406 8.675 1.00 0.00 N ATOM 963 CA THR P 3 -3.947 1.675 7.619 1.00 0.00 C ATOM 964 C THR P 3 -4.830 2.891 7.886 1.00 0.00 C ATOM 965 O THR P 3 -5.054 3.294 9.029 1.00 0.00 O ATOM 966 CB THR P 3 -4.837 0.446 7.404 1.00 0.00 C ATOM 967 OG1 THR P 3 -5.663 0.254 8.545 1.00 0.00 O ATOM 968 CG2 THR P 3 -3.966 -0.796 7.185 1.00 0.00 C ATOM 0 H THR P 3 -3.370 1.214 9.594 1.00 0.00 H new ATOM 0 HA THR P 3 -3.365 1.899 6.725 1.00 0.00 H new ATOM 0 HB THR P 3 -5.461 0.604 6.525 1.00 0.00 H new ATOM 0 HG1 THR P 3 -6.234 -0.531 8.407 1.00 0.00 H new ATOM 0 HG21 THR P 3 -4.605 -1.666 7.033 1.00 0.00 H new ATOM 0 HG22 THR P 3 -3.337 -0.649 6.307 1.00 0.00 H new ATOM 0 HG23 THR P 3 -3.336 -0.957 8.060 1.00 0.00 H new