USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 200 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 Single : A 1 GLY N :NH3+ 132:sc= 0.0522 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 11 ASN : amide:sc= -0.298 K(o=-0.3,f=-3.9!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot -159:sc= 1.21 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 178:sc= 0.369 (180deg=0.366) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.841 10.639 5.343 1.00 0.00 N ATOM 2 CA GLY A 1 3.181 9.492 4.451 1.00 0.00 C ATOM 3 C GLY A 1 1.956 8.592 4.267 1.00 0.00 C ATOM 4 O GLY A 1 1.108 8.496 5.136 1.00 0.00 O ATOM 0 H1 GLY A 1 3.575 10.741 6.072 1.00 0.00 H new ATOM 0 H2 GLY A 1 2.788 11.512 4.781 1.00 0.00 H new ATOM 0 H3 GLY A 1 1.923 10.464 5.798 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.520 9.861 3.483 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.003 8.919 4.879 1.00 0.00 H new ATOM 10 N CYS A 2 1.861 7.929 3.141 1.00 0.00 N ATOM 11 CA CYS A 2 0.694 7.028 2.893 1.00 0.00 C ATOM 12 C CYS A 2 1.091 5.554 3.080 1.00 0.00 C ATOM 13 O CYS A 2 0.298 4.661 2.844 1.00 0.00 O ATOM 14 CB CYS A 2 0.286 7.293 1.443 1.00 0.00 C ATOM 15 SG CYS A 2 -0.461 8.937 1.313 1.00 0.00 S ATOM 0 H CYS A 2 2.542 7.973 2.383 1.00 0.00 H new ATOM 0 HA CYS A 2 -0.121 7.221 3.591 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.157 7.226 0.791 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -0.421 6.534 1.109 1.00 0.00 H new ATOM 20 N LEU A 3 2.306 5.285 3.506 1.00 0.00 N ATOM 21 CA LEU A 3 2.725 3.865 3.707 1.00 0.00 C ATOM 22 C LEU A 3 1.949 3.261 4.882 1.00 0.00 C ATOM 23 O LEU A 3 2.101 3.674 6.017 1.00 0.00 O ATOM 24 CB LEU A 3 4.226 3.914 4.014 1.00 0.00 C ATOM 25 CG LEU A 3 4.737 2.494 4.292 1.00 0.00 C ATOM 26 CD1 LEU A 3 5.833 2.133 3.285 1.00 0.00 C ATOM 27 CD2 LEU A 3 5.304 2.418 5.714 1.00 0.00 C ATOM 0 H LEU A 3 3.017 5.984 3.721 1.00 0.00 H new ATOM 0 HA LEU A 3 2.523 3.247 2.832 1.00 0.00 H new ATOM 0 HB2 LEU A 3 4.766 4.348 3.173 1.00 0.00 H new ATOM 0 HB3 LEU A 3 4.411 4.554 4.877 1.00 0.00 H new ATOM 0 HG LEU A 3 3.910 1.791 4.194 1.00 0.00 H new ATOM 0 HD11 LEU A 3 6.193 1.124 3.486 1.00 0.00 H new ATOM 0 HD12 LEU A 3 5.428 2.179 2.274 1.00 0.00 H new ATOM 0 HD13 LEU A 3 6.659 2.838 3.378 1.00 0.00 H new ATOM 0 HD21 LEU A 3 5.666 1.408 5.908 1.00 0.00 H new ATOM 0 HD22 LEU A 3 6.128 3.124 5.815 1.00 0.00 H new ATOM 0 HD23 LEU A 3 4.522 2.667 6.431 1.00 0.00 H new ATOM 39 N GLY A 4 1.113 2.296 4.610 1.00 0.00 N ATOM 40 CA GLY A 4 0.313 1.662 5.699 1.00 0.00 C ATOM 41 C GLY A 4 -1.185 1.782 5.385 1.00 0.00 C ATOM 42 O GLY A 4 -1.993 1.065 5.942 1.00 0.00 O ATOM 0 H GLY A 4 0.948 1.917 3.677 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.589 0.612 5.801 1.00 0.00 H new ATOM 0 HA3 GLY A 4 0.533 2.144 6.652 1.00 0.00 H new ATOM 46 N ASP A 5 -1.562 2.680 4.498 1.00 0.00 N ATOM 47 CA ASP A 5 -3.010 2.841 4.151 1.00 0.00 C ATOM 48 C ASP A 5 -3.586 1.505 3.667 1.00 0.00 C ATOM 49 O ASP A 5 -3.169 0.971 2.659 1.00 0.00 O ATOM 50 CB ASP A 5 -3.043 3.880 3.023 1.00 0.00 C ATOM 51 CG ASP A 5 -2.962 5.294 3.614 1.00 0.00 C ATOM 52 OD1 ASP A 5 -1.955 5.603 4.232 1.00 0.00 O ATOM 53 OD2 ASP A 5 -3.910 6.042 3.437 1.00 0.00 O ATOM 0 H ASP A 5 -0.928 3.306 4.002 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.606 3.156 5.008 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -2.211 3.714 2.339 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.959 3.771 2.443 1.00 0.00 H new ATOM 58 N LYS A 6 -4.534 0.960 4.385 1.00 0.00 N ATOM 59 CA LYS A 6 -5.130 -0.352 3.973 1.00 0.00 C ATOM 60 C LYS A 6 -5.903 -0.205 2.658 1.00 0.00 C ATOM 61 O LYS A 6 -6.608 0.763 2.445 1.00 0.00 O ATOM 62 CB LYS A 6 -6.073 -0.751 5.111 1.00 0.00 C ATOM 63 CG LYS A 6 -5.530 -2.003 5.802 1.00 0.00 C ATOM 64 CD LYS A 6 -6.645 -2.675 6.605 1.00 0.00 C ATOM 65 CE LYS A 6 -6.054 -3.313 7.867 1.00 0.00 C ATOM 66 NZ LYS A 6 -6.124 -2.250 8.911 1.00 0.00 N ATOM 0 H LYS A 6 -4.922 1.364 5.237 1.00 0.00 H new ATOM 0 HA LYS A 6 -4.362 -1.107 3.803 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.161 0.065 5.828 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.073 -0.942 4.720 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.135 -2.697 5.060 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -4.704 -1.737 6.461 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.404 -1.942 6.877 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.138 -3.434 5.998 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -6.621 -4.195 8.165 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.026 -3.635 7.701 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -5.736 -2.615 9.804 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.570 -1.425 8.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.115 -1.968 9.053 1.00 0.00 H new ATOM 80 N CYS A 7 -5.769 -1.167 1.778 1.00 0.00 N ATOM 81 CA CYS A 7 -6.487 -1.101 0.469 1.00 0.00 C ATOM 82 C CYS A 7 -7.259 -2.403 0.221 1.00 0.00 C ATOM 83 O CYS A 7 -6.680 -3.468 0.108 1.00 0.00 O ATOM 84 CB CYS A 7 -5.388 -0.909 -0.583 1.00 0.00 C ATOM 85 SG CYS A 7 -4.091 -2.156 -0.359 1.00 0.00 S ATOM 0 H CYS A 7 -5.191 -1.997 1.911 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.218 -0.293 0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -5.813 -0.990 -1.584 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.962 0.091 -0.497 1.00 0.00 H new ATOM 90 N ASP A 8 -8.565 -2.323 0.141 1.00 0.00 N ATOM 91 CA ASP A 8 -9.382 -3.552 -0.096 1.00 0.00 C ATOM 92 C ASP A 8 -10.810 -3.175 -0.509 1.00 0.00 C ATOM 93 O ASP A 8 -11.266 -3.528 -1.580 1.00 0.00 O ATOM 94 CB ASP A 8 -9.386 -4.296 1.243 1.00 0.00 C ATOM 95 CG ASP A 8 -8.965 -5.748 1.016 1.00 0.00 C ATOM 96 OD1 ASP A 8 -9.811 -6.536 0.622 1.00 0.00 O ATOM 97 OD2 ASP A 8 -7.802 -6.048 1.236 1.00 0.00 O ATOM 0 H ASP A 8 -9.100 -1.459 0.230 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.974 -4.165 -0.900 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -8.704 -3.813 1.943 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -10.380 -4.259 1.690 1.00 0.00 H new ATOM 102 N TYR A 9 -11.517 -2.459 0.333 1.00 0.00 N ATOM 103 CA TYR A 9 -12.914 -2.057 -0.010 1.00 0.00 C ATOM 104 C TYR A 9 -12.900 -0.853 -0.961 1.00 0.00 C ATOM 105 O TYR A 9 -13.626 -0.818 -1.936 1.00 0.00 O ATOM 106 CB TYR A 9 -13.562 -1.687 1.328 1.00 0.00 C ATOM 107 CG TYR A 9 -15.067 -1.751 1.197 1.00 0.00 C ATOM 108 CD1 TYR A 9 -15.707 -2.989 1.050 1.00 0.00 C ATOM 109 CD2 TYR A 9 -15.821 -0.572 1.223 1.00 0.00 C ATOM 110 CE1 TYR A 9 -17.101 -3.045 0.928 1.00 0.00 C ATOM 111 CE2 TYR A 9 -17.214 -0.629 1.101 1.00 0.00 C ATOM 112 CZ TYR A 9 -17.855 -1.865 0.954 1.00 0.00 C ATOM 113 OH TYR A 9 -19.229 -1.921 0.832 1.00 0.00 O ATOM 0 H TYR A 9 -11.185 -2.137 1.242 1.00 0.00 H new ATOM 0 HA TYR A 9 -13.461 -2.852 -0.517 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -13.225 -2.370 2.108 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -13.255 -0.685 1.628 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -15.126 -3.899 1.031 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -15.328 0.382 1.337 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -17.595 -3.999 0.814 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -17.795 0.281 1.120 1.00 0.00 H new ATOM 0 HH TYR A 9 -19.598 -1.014 0.871 1.00 0.00 H new ATOM 123 N ASN A 10 -12.072 0.127 -0.689 1.00 0.00 N ATOM 124 CA ASN A 10 -12.000 1.324 -1.581 1.00 0.00 C ATOM 125 C ASN A 10 -10.851 1.166 -2.586 1.00 0.00 C ATOM 126 O ASN A 10 -10.955 1.588 -3.722 1.00 0.00 O ATOM 127 CB ASN A 10 -11.743 2.508 -0.646 1.00 0.00 C ATOM 128 CG ASN A 10 -11.645 3.796 -1.467 1.00 0.00 C ATOM 129 OD1 ASN A 10 -10.563 4.219 -1.824 1.00 0.00 O ATOM 130 ND2 ASN A 10 -12.736 4.440 -1.788 1.00 0.00 N ATOM 0 H ASN A 10 -11.443 0.148 0.114 1.00 0.00 H new ATOM 0 HA ASN A 10 -12.912 1.461 -2.162 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -12.548 2.590 0.084 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -10.821 2.350 -0.087 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -12.679 5.297 -2.338 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -13.644 4.085 -1.489 1.00 0.00 H new ATOM 137 N ASN A 11 -9.759 0.558 -2.172 1.00 0.00 N ATOM 138 CA ASN A 11 -8.592 0.358 -3.091 1.00 0.00 C ATOM 139 C ASN A 11 -8.137 1.699 -3.691 1.00 0.00 C ATOM 140 O ASN A 11 -8.274 1.940 -4.876 1.00 0.00 O ATOM 141 CB ASN A 11 -9.097 -0.594 -4.187 1.00 0.00 C ATOM 142 CG ASN A 11 -8.487 -1.990 -3.997 1.00 0.00 C ATOM 143 OD1 ASN A 11 -7.508 -2.154 -3.294 1.00 0.00 O ATOM 144 ND2 ASN A 11 -9.027 -3.011 -4.607 1.00 0.00 N ATOM 0 H ASN A 11 -9.628 0.190 -1.230 1.00 0.00 H new ATOM 0 HA ASN A 11 -7.728 -0.053 -2.569 1.00 0.00 H new ATOM 0 HB2 ASN A 11 -10.185 -0.656 -4.152 1.00 0.00 H new ATOM 0 HB3 ASN A 11 -8.831 -0.203 -5.169 1.00 0.00 H new ATOM 0 HD21 ASN A 11 -8.628 -3.943 -4.493 1.00 0.00 H new ATOM 0 HD22 ASN A 11 -9.848 -2.877 -5.197 1.00 0.00 H new ATOM 151 N GLY A 12 -7.593 2.569 -2.877 1.00 0.00 N ATOM 152 CA GLY A 12 -7.125 3.892 -3.390 1.00 0.00 C ATOM 153 C GLY A 12 -5.828 4.284 -2.680 1.00 0.00 C ATOM 154 O GLY A 12 -5.842 5.004 -1.700 1.00 0.00 O ATOM 0 H GLY A 12 -7.453 2.419 -1.878 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.961 3.840 -4.466 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -7.889 4.651 -3.220 1.00 0.00 H new ATOM 158 N CYS A 13 -4.708 3.813 -3.168 1.00 0.00 N ATOM 159 CA CYS A 13 -3.401 4.155 -2.523 1.00 0.00 C ATOM 160 C CYS A 13 -2.931 5.547 -2.966 1.00 0.00 C ATOM 161 O CYS A 13 -3.485 6.142 -3.873 1.00 0.00 O ATOM 162 CB CYS A 13 -2.421 3.080 -3.002 1.00 0.00 C ATOM 163 SG CYS A 13 -2.870 1.485 -2.272 1.00 0.00 S ATOM 0 H CYS A 13 -4.641 3.206 -3.985 1.00 0.00 H new ATOM 0 HA CYS A 13 -3.478 4.179 -1.436 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -2.442 3.013 -4.090 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -1.403 3.348 -2.718 1.00 0.00 H new ATOM 168 N CYS A 14 -1.909 6.068 -2.331 1.00 0.00 N ATOM 169 CA CYS A 14 -1.395 7.421 -2.712 1.00 0.00 C ATOM 170 C CYS A 14 -0.536 7.321 -3.979 1.00 0.00 C ATOM 171 O CYS A 14 -0.310 6.245 -4.503 1.00 0.00 O ATOM 172 CB CYS A 14 -0.544 7.880 -1.520 1.00 0.00 C ATOM 173 SG CYS A 14 -1.566 8.844 -0.376 1.00 0.00 S ATOM 0 H CYS A 14 -1.409 5.615 -1.566 1.00 0.00 H new ATOM 0 HA CYS A 14 -2.202 8.122 -2.927 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -0.123 7.015 -1.007 1.00 0.00 H new ATOM 0 HB3 CYS A 14 0.294 8.482 -1.870 1.00 0.00 H new ATOM 178 N SER A 15 -0.055 8.435 -4.475 1.00 0.00 N ATOM 179 CA SER A 15 0.791 8.404 -5.707 1.00 0.00 C ATOM 180 C SER A 15 2.091 7.640 -5.430 1.00 0.00 C ATOM 181 O SER A 15 2.779 7.903 -4.461 1.00 0.00 O ATOM 182 CB SER A 15 1.088 9.869 -6.030 1.00 0.00 C ATOM 183 OG SER A 15 -0.093 10.491 -6.524 1.00 0.00 O ATOM 0 H SER A 15 -0.212 9.362 -4.080 1.00 0.00 H new ATOM 0 HA SER A 15 0.293 7.902 -6.537 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.439 10.386 -5.137 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.885 9.936 -6.771 1.00 0.00 H new ATOM 0 HG SER A 15 0.094 11.431 -6.730 1.00 0.00 H new ATOM 189 N GLY A 16 2.425 6.691 -6.269 1.00 0.00 N ATOM 190 CA GLY A 16 3.673 5.899 -6.056 1.00 0.00 C ATOM 191 C GLY A 16 3.440 4.821 -4.988 1.00 0.00 C ATOM 192 O GLY A 16 4.380 4.280 -4.436 1.00 0.00 O ATOM 0 H GLY A 16 1.885 6.431 -7.094 1.00 0.00 H new ATOM 0 HA2 GLY A 16 3.981 5.433 -6.992 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.483 6.559 -5.746 1.00 0.00 H new ATOM 196 N TYR A 17 2.199 4.499 -4.696 1.00 0.00 N ATOM 197 CA TYR A 17 1.910 3.451 -3.672 1.00 0.00 C ATOM 198 C TYR A 17 1.004 2.372 -4.279 1.00 0.00 C ATOM 199 O TYR A 17 0.010 2.671 -4.915 1.00 0.00 O ATOM 200 CB TYR A 17 1.196 4.185 -2.532 1.00 0.00 C ATOM 201 CG TYR A 17 2.214 4.700 -1.541 1.00 0.00 C ATOM 202 CD1 TYR A 17 2.755 3.839 -0.580 1.00 0.00 C ATOM 203 CD2 TYR A 17 2.618 6.040 -1.584 1.00 0.00 C ATOM 204 CE1 TYR A 17 3.699 4.315 0.337 1.00 0.00 C ATOM 205 CE2 TYR A 17 3.561 6.518 -0.667 1.00 0.00 C ATOM 206 CZ TYR A 17 4.103 5.655 0.294 1.00 0.00 C ATOM 207 OH TYR A 17 5.037 6.124 1.198 1.00 0.00 O ATOM 0 H TYR A 17 1.375 4.920 -5.126 1.00 0.00 H new ATOM 0 HA TYR A 17 2.812 2.952 -3.319 1.00 0.00 H new ATOM 0 HB2 TYR A 17 0.611 5.014 -2.930 1.00 0.00 H new ATOM 0 HB3 TYR A 17 0.498 3.512 -2.034 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.444 2.805 -0.546 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.201 6.705 -2.326 1.00 0.00 H new ATOM 0 HE1 TYR A 17 4.116 3.649 1.078 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.871 7.552 -0.700 1.00 0.00 H new ATOM 0 HH TYR A 17 5.206 7.074 1.030 1.00 0.00 H new ATOM 217 N VAL A 18 1.344 1.120 -4.095 1.00 0.00 N ATOM 218 CA VAL A 18 0.506 0.023 -4.672 1.00 0.00 C ATOM 219 C VAL A 18 -0.073 -0.856 -3.560 1.00 0.00 C ATOM 220 O VAL A 18 0.545 -1.064 -2.532 1.00 0.00 O ATOM 221 CB VAL A 18 1.451 -0.789 -5.573 1.00 0.00 C ATOM 222 CG1 VAL A 18 2.101 0.133 -6.611 1.00 0.00 C ATOM 223 CG2 VAL A 18 2.547 -1.455 -4.730 1.00 0.00 C ATOM 0 H VAL A 18 2.163 0.811 -3.572 1.00 0.00 H new ATOM 0 HA VAL A 18 -0.342 0.416 -5.232 1.00 0.00 H new ATOM 0 HB VAL A 18 0.871 -1.560 -6.081 1.00 0.00 H new ATOM 0 HG11 VAL A 18 2.769 -0.448 -7.246 1.00 0.00 H new ATOM 0 HG12 VAL A 18 1.326 0.593 -7.224 1.00 0.00 H new ATOM 0 HG13 VAL A 18 2.670 0.911 -6.101 1.00 0.00 H new ATOM 0 HG21 VAL A 18 3.209 -2.027 -5.380 1.00 0.00 H new ATOM 0 HG22 VAL A 18 3.122 -0.689 -4.210 1.00 0.00 H new ATOM 0 HG23 VAL A 18 2.089 -2.123 -4.000 1.00 0.00 H new ATOM 233 N CYS A 19 -1.258 -1.376 -3.766 1.00 0.00 N ATOM 234 CA CYS A 19 -1.890 -2.248 -2.731 1.00 0.00 C ATOM 235 C CYS A 19 -1.100 -3.555 -2.591 1.00 0.00 C ATOM 236 O CYS A 19 -0.966 -4.313 -3.533 1.00 0.00 O ATOM 237 CB CYS A 19 -3.302 -2.523 -3.252 1.00 0.00 C ATOM 238 SG CYS A 19 -4.268 -3.360 -1.971 1.00 0.00 S ATOM 0 H CYS A 19 -1.815 -1.233 -4.608 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.906 -1.780 -1.747 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -3.785 -1.588 -3.534 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -3.256 -3.141 -4.149 1.00 0.00 H new ATOM 243 N SER A 20 -0.570 -3.817 -1.423 1.00 0.00 N ATOM 244 CA SER A 20 0.219 -5.069 -1.220 1.00 0.00 C ATOM 245 C SER A 20 -0.707 -6.283 -1.123 1.00 0.00 C ATOM 246 O SER A 20 -1.681 -6.278 -0.394 1.00 0.00 O ATOM 247 CB SER A 20 0.954 -4.866 0.105 1.00 0.00 C ATOM 248 OG SER A 20 2.208 -5.532 0.053 1.00 0.00 O ATOM 0 H SER A 20 -0.650 -3.218 -0.601 1.00 0.00 H new ATOM 0 HA SER A 20 0.901 -5.254 -2.050 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.102 -3.803 0.293 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.356 -5.255 0.929 1.00 0.00 H new ATOM 0 HG SER A 20 2.529 -5.697 0.964 1.00 0.00 H new ATOM 254 N ARG A 21 -0.393 -7.333 -1.836 1.00 0.00 N ATOM 255 CA ARG A 21 -1.235 -8.563 -1.765 1.00 0.00 C ATOM 256 C ARG A 21 -0.850 -9.379 -0.518 1.00 0.00 C ATOM 257 O ARG A 21 -1.573 -10.264 -0.100 1.00 0.00 O ATOM 258 CB ARG A 21 -0.921 -9.342 -3.048 1.00 0.00 C ATOM 259 CG ARG A 21 -2.111 -9.252 -4.011 1.00 0.00 C ATOM 260 CD ARG A 21 -1.710 -8.456 -5.259 1.00 0.00 C ATOM 261 NE ARG A 21 -2.997 -7.979 -5.845 1.00 0.00 N ATOM 262 CZ ARG A 21 -3.051 -7.620 -7.101 1.00 0.00 C ATOM 263 NH1 ARG A 21 -3.000 -6.354 -7.419 1.00 0.00 N ATOM 264 NH2 ARG A 21 -3.159 -8.526 -8.037 1.00 0.00 N ATOM 0 H ARG A 21 0.409 -7.392 -2.463 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.299 -8.340 -1.688 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -0.026 -8.937 -3.521 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -0.711 -10.385 -2.810 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -2.437 -10.252 -4.296 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -2.955 -8.771 -3.517 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -1.060 -7.620 -5.001 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -1.162 -9.080 -5.965 1.00 0.00 H new ATOM 0 HE ARG A 21 -3.835 -7.933 -5.265 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -2.918 -5.647 -6.688 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.042 -6.072 -8.398 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -3.201 -9.514 -7.788 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -3.201 -8.245 -9.017 1.00 0.00 H new ATOM 278 N THR A 22 0.286 -9.078 0.080 1.00 0.00 N ATOM 279 CA THR A 22 0.729 -9.820 1.299 1.00 0.00 C ATOM 280 C THR A 22 0.445 -8.993 2.562 1.00 0.00 C ATOM 281 O THR A 22 -0.037 -9.511 3.552 1.00 0.00 O ATOM 282 CB THR A 22 2.239 -10.012 1.118 1.00 0.00 C ATOM 283 OG1 THR A 22 2.483 -10.776 -0.054 1.00 0.00 O ATOM 284 CG2 THR A 22 2.815 -10.742 2.332 1.00 0.00 C ATOM 0 H THR A 22 0.924 -8.345 -0.231 1.00 0.00 H new ATOM 0 HA THR A 22 0.204 -10.768 1.415 1.00 0.00 H new ATOM 0 HB THR A 22 2.717 -9.037 1.023 1.00 0.00 H new ATOM 0 HG1 THR A 22 3.448 -10.897 -0.170 1.00 0.00 H new ATOM 0 HG21 THR A 22 3.889 -10.877 2.200 1.00 0.00 H new ATOM 0 HG22 THR A 22 2.631 -10.154 3.231 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.337 -11.716 2.431 1.00 0.00 H new ATOM 292 N TRP A 23 0.751 -7.717 2.537 1.00 0.00 N ATOM 293 CA TRP A 23 0.513 -6.859 3.741 1.00 0.00 C ATOM 294 C TRP A 23 -0.875 -6.198 3.688 1.00 0.00 C ATOM 295 O TRP A 23 -1.372 -5.724 4.692 1.00 0.00 O ATOM 296 CB TRP A 23 1.604 -5.784 3.708 1.00 0.00 C ATOM 297 CG TRP A 23 2.954 -6.393 3.478 1.00 0.00 C ATOM 298 CD1 TRP A 23 3.893 -5.888 2.644 1.00 0.00 C ATOM 299 CD2 TRP A 23 3.538 -7.590 4.076 1.00 0.00 C ATOM 300 NE1 TRP A 23 5.012 -6.700 2.685 1.00 0.00 N ATOM 301 CE2 TRP A 23 4.842 -7.763 3.552 1.00 0.00 C ATOM 302 CE3 TRP A 23 3.068 -8.535 5.007 1.00 0.00 C ATOM 303 CZ2 TRP A 23 5.651 -8.833 3.940 1.00 0.00 C ATOM 304 CZ3 TRP A 23 3.879 -9.612 5.400 1.00 0.00 C ATOM 305 CH2 TRP A 23 5.167 -9.761 4.867 1.00 0.00 C ATOM 0 H TRP A 23 1.155 -7.233 1.735 1.00 0.00 H new ATOM 0 HA TRP A 23 0.546 -7.452 4.655 1.00 0.00 H new ATOM 0 HB2 TRP A 23 1.387 -5.065 2.918 1.00 0.00 H new ATOM 0 HB3 TRP A 23 1.605 -5.234 4.649 1.00 0.00 H new ATOM 0 HD1 TRP A 23 3.786 -4.996 2.044 1.00 0.00 H new ATOM 0 HE1 TRP A 23 5.859 -6.535 2.142 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.076 -8.431 5.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 6.643 -8.943 3.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 3.508 -10.330 6.117 1.00 0.00 H new ATOM 0 HH2 TRP A 23 5.785 -10.592 5.172 1.00 0.00 H new ATOM 316 N LYS A 24 -1.499 -6.165 2.528 1.00 0.00 N ATOM 317 CA LYS A 24 -2.859 -5.543 2.389 1.00 0.00 C ATOM 318 C LYS A 24 -2.825 -4.017 2.587 1.00 0.00 C ATOM 319 O LYS A 24 -3.863 -3.394 2.714 1.00 0.00 O ATOM 320 CB LYS A 24 -3.731 -6.204 3.463 1.00 0.00 C ATOM 321 CG LYS A 24 -5.001 -6.753 2.816 1.00 0.00 C ATOM 322 CD LYS A 24 -5.498 -7.965 3.608 1.00 0.00 C ATOM 323 CE LYS A 24 -6.646 -7.542 4.532 1.00 0.00 C ATOM 324 NZ LYS A 24 -7.889 -7.840 3.767 1.00 0.00 N ATOM 0 H LYS A 24 -1.118 -6.548 1.663 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.250 -5.702 1.384 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -3.180 -7.009 3.950 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.987 -5.480 4.236 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -5.771 -5.982 2.791 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -4.801 -7.038 1.783 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -5.836 -8.744 2.925 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -4.682 -8.387 4.195 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -6.620 -8.094 5.472 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -6.581 -6.483 4.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -8.719 -7.608 4.349 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -7.906 -7.270 2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -7.911 -8.850 3.520 1.00 0.00 H new ATOM 338 N TRP A 25 -1.663 -3.401 2.591 1.00 0.00 N ATOM 339 CA TRP A 25 -1.613 -1.914 2.754 1.00 0.00 C ATOM 340 C TRP A 25 -0.851 -1.289 1.573 1.00 0.00 C ATOM 341 O TRP A 25 -0.114 -1.961 0.876 1.00 0.00 O ATOM 342 CB TRP A 25 -0.942 -1.657 4.127 1.00 0.00 C ATOM 343 CG TRP A 25 0.546 -1.465 4.017 1.00 0.00 C ATOM 344 CD1 TRP A 25 1.162 -0.506 3.291 1.00 0.00 C ATOM 345 CD2 TRP A 25 1.607 -2.211 4.679 1.00 0.00 C ATOM 346 NE1 TRP A 25 2.528 -0.638 3.435 1.00 0.00 N ATOM 347 CE2 TRP A 25 2.854 -1.672 4.284 1.00 0.00 C ATOM 348 CE3 TRP A 25 1.609 -3.299 5.565 1.00 0.00 C ATOM 349 CZ2 TRP A 25 4.059 -2.194 4.751 1.00 0.00 C ATOM 350 CZ3 TRP A 25 2.821 -3.826 6.038 1.00 0.00 C ATOM 351 CH2 TRP A 25 4.043 -3.276 5.631 1.00 0.00 C ATOM 0 H TRP A 25 -0.758 -3.860 2.489 1.00 0.00 H new ATOM 0 HA TRP A 25 -2.599 -1.450 2.744 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -1.386 -0.773 4.584 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -1.148 -2.497 4.791 1.00 0.00 H new ATOM 0 HD1 TRP A 25 0.665 0.244 2.694 1.00 0.00 H new ATOM 0 HE1 TRP A 25 3.213 -0.042 2.969 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.673 -3.733 5.885 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 4.998 -1.764 4.434 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 2.811 -4.662 6.721 1.00 0.00 H new ATOM 0 HH2 TRP A 25 4.971 -3.689 5.998 1.00 0.00 H new ATOM 362 N CYS A 26 -1.043 -0.015 1.333 1.00 0.00 N ATOM 363 CA CYS A 26 -0.353 0.655 0.185 1.00 0.00 C ATOM 364 C CYS A 26 1.146 0.815 0.464 1.00 0.00 C ATOM 365 O CYS A 26 1.553 1.613 1.288 1.00 0.00 O ATOM 366 CB CYS A 26 -1.021 2.025 0.060 1.00 0.00 C ATOM 367 SG CYS A 26 -2.786 1.811 -0.281 1.00 0.00 S ATOM 0 H CYS A 26 -1.650 0.592 1.884 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.438 0.071 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.884 2.593 0.980 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.552 2.598 -0.740 1.00 0.00 H new ATOM 372 N VAL A 27 1.968 0.064 -0.224 1.00 0.00 N ATOM 373 CA VAL A 27 3.448 0.170 -0.007 1.00 0.00 C ATOM 374 C VAL A 27 4.096 0.896 -1.191 1.00 0.00 C ATOM 375 O VAL A 27 3.492 1.057 -2.235 1.00 0.00 O ATOM 376 CB VAL A 27 3.983 -1.272 0.091 1.00 0.00 C ATOM 377 CG1 VAL A 27 5.189 -1.302 1.032 1.00 0.00 C ATOM 378 CG2 VAL A 27 2.907 -2.216 0.641 1.00 0.00 C ATOM 0 H VAL A 27 1.681 -0.618 -0.926 1.00 0.00 H new ATOM 0 HA VAL A 27 3.678 0.734 0.897 1.00 0.00 H new ATOM 0 HB VAL A 27 4.269 -1.602 -0.908 1.00 0.00 H new ATOM 0 HG11 VAL A 27 5.570 -2.321 1.103 1.00 0.00 H new ATOM 0 HG12 VAL A 27 5.970 -0.649 0.643 1.00 0.00 H new ATOM 0 HG13 VAL A 27 4.887 -0.957 2.021 1.00 0.00 H new ATOM 0 HG21 VAL A 27 3.307 -3.228 0.701 1.00 0.00 H new ATOM 0 HG22 VAL A 27 2.606 -1.885 1.635 1.00 0.00 H new ATOM 0 HG23 VAL A 27 2.042 -2.207 -0.022 1.00 0.00 H new ATOM 388 N LEU A 28 5.322 1.334 -1.038 1.00 0.00 N ATOM 389 CA LEU A 28 6.011 2.051 -2.156 1.00 0.00 C ATOM 390 C LEU A 28 6.198 1.115 -3.357 1.00 0.00 C ATOM 391 O LEU A 28 6.369 -0.081 -3.205 1.00 0.00 O ATOM 392 CB LEU A 28 7.368 2.479 -1.590 1.00 0.00 C ATOM 393 CG LEU A 28 7.814 3.780 -2.263 1.00 0.00 C ATOM 394 CD1 LEU A 28 7.417 4.972 -1.387 1.00 0.00 C ATOM 395 CD2 LEU A 28 9.335 3.763 -2.451 1.00 0.00 C ATOM 0 H LEU A 28 5.875 1.226 -0.188 1.00 0.00 H new ATOM 0 HA LEU A 28 5.433 2.905 -2.508 1.00 0.00 H new ATOM 0 HB2 LEU A 28 7.296 2.621 -0.512 1.00 0.00 H new ATOM 0 HB3 LEU A 28 8.108 1.697 -1.760 1.00 0.00 H new ATOM 0 HG LEU A 28 7.330 3.870 -3.236 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.735 5.898 -1.867 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.335 4.984 -1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 28 7.898 4.884 -0.413 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.653 4.689 -2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.821 3.672 -1.479 1.00 0.00 H new ATOM 0 HD23 LEU A 28 9.615 2.916 -3.077 1.00 0.00 H new ATOM 407 N ALA A 29 6.166 1.655 -4.552 1.00 0.00 N ATOM 408 CA ALA A 29 6.338 0.805 -5.771 1.00 0.00 C ATOM 409 C ALA A 29 7.825 0.650 -6.135 1.00 0.00 C ATOM 410 O ALA A 29 8.156 0.221 -7.225 1.00 0.00 O ATOM 411 CB ALA A 29 5.588 1.547 -6.880 1.00 0.00 C ATOM 0 H ALA A 29 6.028 2.649 -4.735 1.00 0.00 H new ATOM 0 HA ALA A 29 5.955 -0.204 -5.616 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.667 0.986 -7.811 1.00 0.00 H new ATOM 0 HB2 ALA A 29 4.538 1.648 -6.605 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.024 2.537 -7.015 1.00 0.00 H new ATOM 417 N GLY A 30 8.722 0.986 -5.237 1.00 0.00 N ATOM 418 CA GLY A 30 10.175 0.845 -5.541 1.00 0.00 C ATOM 419 C GLY A 30 10.630 -0.582 -5.212 1.00 0.00 C ATOM 420 O GLY A 30 9.846 -1.390 -4.747 1.00 0.00 O ATOM 0 H GLY A 30 8.507 1.351 -4.309 1.00 0.00 H new ATOM 0 HA2 GLY A 30 10.360 1.064 -6.593 1.00 0.00 H new ATOM 0 HA3 GLY A 30 10.751 1.565 -4.959 1.00 0.00 H new