USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 292 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 8 TYR OH : rot 180:sc= 0.297 USER MOD Set 1.2: A 34 LYS NZ :NH3+ -173:sc= 0.1 (180deg=-0.517) USER MOD Single : A 1 ASP N :NH3+ -144:sc= 0.256 (180deg=0.0313) USER MOD Single : A 5 SER OG : rot 74:sc= 0.559 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= 0.0637 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 ASN : amide:sc= -2.06 K(o=-2.1,f=-5.1!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= -1.68 K(o=-1.7,f=-2.7) USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -14.089 -8.054 -2.034 1.00 52.51 N ATOM 2 CA ASP A 1 -12.874 -7.248 -2.032 1.00 11.10 C ATOM 3 C ASP A 1 -11.713 -8.016 -2.654 1.00 72.14 C ATOM 4 O ASP A 1 -11.777 -9.234 -2.819 1.00 20.52 O ATOM 5 CB ASP A 1 -12.517 -6.827 -0.605 1.00 13.02 C ATOM 6 CG ASP A 1 -12.168 -8.010 0.276 1.00 45.04 C ATOM 7 OD1 ASP A 1 -13.086 -8.777 0.633 1.00 72.41 O ATOM 8 OD2 ASP A 1 -10.974 -8.167 0.612 1.00 32.42 O ATOM 0 H1 ASP A 1 -14.912 -7.441 -2.206 1.00 52.51 H new ATOM 0 H2 ASP A 1 -14.028 -8.772 -2.784 1.00 52.51 H new ATOM 0 H3 ASP A 1 -14.195 -8.525 -1.113 1.00 52.51 H new ATOM 0 HA ASP A 1 -13.058 -6.355 -2.630 1.00 11.10 H new ATOM 0 HB2 ASP A 1 -11.674 -6.137 -0.633 1.00 13.02 H new ATOM 0 HB3 ASP A 1 -13.357 -6.287 -0.168 1.00 13.02 H new ATOM 13 N PHE A 2 -10.651 -7.294 -3.000 1.00 1.42 N ATOM 14 CA PHE A 2 -9.475 -7.907 -3.607 1.00 4.23 C ATOM 15 C PHE A 2 -8.428 -8.243 -2.547 1.00 54.33 C ATOM 16 O PHE A 2 -8.434 -7.703 -1.441 1.00 41.44 O ATOM 17 CB PHE A 2 -8.872 -6.973 -4.658 1.00 42.02 C ATOM 18 CG PHE A 2 -9.496 -7.117 -6.016 1.00 13.44 C ATOM 19 CD1 PHE A 2 -9.567 -8.356 -6.632 1.00 33.35 C ATOM 20 CD2 PHE A 2 -10.010 -6.014 -6.677 1.00 11.12 C ATOM 21 CE1 PHE A 2 -10.142 -8.493 -7.882 1.00 73.22 C ATOM 22 CE2 PHE A 2 -10.586 -6.144 -7.927 1.00 32.15 C ATOM 23 CZ PHE A 2 -10.651 -7.385 -8.531 1.00 60.31 C ATOM 0 H PHE A 2 -10.581 -6.285 -2.870 1.00 1.42 H new ATOM 0 HA PHE A 2 -9.787 -8.833 -4.090 1.00 4.23 H new ATOM 0 HB2 PHE A 2 -8.984 -5.942 -4.323 1.00 42.02 H new ATOM 0 HB3 PHE A 2 -7.803 -7.169 -4.736 1.00 42.02 H new ATOM 0 HD1 PHE A 2 -9.168 -9.225 -6.130 1.00 33.35 H new ATOM 0 HD2 PHE A 2 -9.960 -5.041 -6.211 1.00 11.12 H new ATOM 0 HE1 PHE A 2 -10.193 -9.465 -8.350 1.00 73.22 H new ATOM 0 HE2 PHE A 2 -10.985 -5.276 -8.431 1.00 32.15 H new ATOM 0 HZ PHE A 2 -11.099 -7.488 -9.508 1.00 60.31 H new ATOM 33 N PRO A 3 -7.510 -9.156 -2.893 1.00 44.14 N ATOM 34 CA PRO A 3 -6.439 -9.584 -1.987 1.00 13.12 C ATOM 35 C PRO A 3 -5.405 -8.489 -1.752 1.00 53.02 C ATOM 36 O PRO A 3 -5.339 -7.513 -2.501 1.00 0.10 O ATOM 37 CB PRO A 3 -5.807 -10.769 -2.721 1.00 40.11 C ATOM 38 CG PRO A 3 -6.105 -10.527 -4.160 1.00 13.42 C ATOM 39 CD PRO A 3 -7.444 -9.840 -4.195 1.00 25.40 C ATOM 0 HA PRO A 3 -6.818 -9.832 -0.996 1.00 13.12 H new ATOM 0 HB2 PRO A 3 -4.733 -10.818 -2.542 1.00 40.11 H new ATOM 0 HB3 PRO A 3 -6.230 -11.715 -2.383 1.00 40.11 H new ATOM 0 HG2 PRO A 3 -5.336 -9.906 -4.619 1.00 13.42 H new ATOM 0 HG3 PRO A 3 -6.132 -11.464 -4.716 1.00 13.42 H new ATOM 0 HD2 PRO A 3 -7.512 -9.135 -5.023 1.00 25.40 H new ATOM 0 HD3 PRO A 3 -8.259 -10.554 -4.316 1.00 25.40 H new ATOM 47 N LEU A 4 -4.599 -8.655 -0.710 1.00 21.14 N ATOM 48 CA LEU A 4 -3.566 -7.681 -0.377 1.00 12.02 C ATOM 49 C LEU A 4 -2.433 -7.718 -1.396 1.00 21.41 C ATOM 50 O LEU A 4 -2.162 -8.757 -2.000 1.00 44.25 O ATOM 51 CB LEU A 4 -3.016 -7.950 1.025 1.00 21.22 C ATOM 52 CG LEU A 4 -4.047 -8.004 2.153 1.00 14.03 C ATOM 53 CD1 LEU A 4 -3.469 -8.704 3.373 1.00 74.13 C ATOM 54 CD2 LEU A 4 -4.517 -6.601 2.512 1.00 3.24 C ATOM 0 H LEU A 4 -4.641 -9.456 -0.080 1.00 21.14 H new ATOM 0 HA LEU A 4 -4.017 -6.689 -0.399 1.00 12.02 H new ATOM 0 HB2 LEU A 4 -2.478 -8.898 1.006 1.00 21.22 H new ATOM 0 HB3 LEU A 4 -2.288 -7.174 1.263 1.00 21.22 H new ATOM 0 HG LEU A 4 -4.907 -8.577 1.806 1.00 14.03 H new ATOM 0 HD11 LEU A 4 -4.218 -8.732 4.165 1.00 74.13 H new ATOM 0 HD12 LEU A 4 -3.183 -9.722 3.107 1.00 74.13 H new ATOM 0 HD13 LEU A 4 -2.591 -8.160 3.723 1.00 74.13 H new ATOM 0 HD21 LEU A 4 -5.250 -6.658 3.316 1.00 3.24 H new ATOM 0 HD22 LEU A 4 -3.665 -6.004 2.839 1.00 3.24 H new ATOM 0 HD23 LEU A 4 -4.972 -6.135 1.638 1.00 3.24 H new ATOM 66 N SER A 5 -1.773 -6.580 -1.583 1.00 0.42 N ATOM 67 CA SER A 5 -0.669 -6.482 -2.531 1.00 1.44 C ATOM 68 C SER A 5 0.665 -6.361 -1.800 1.00 20.10 C ATOM 69 O SER A 5 0.707 -6.095 -0.598 1.00 75.33 O ATOM 70 CB SER A 5 -0.869 -5.279 -3.456 1.00 44.41 C ATOM 71 OG SER A 5 -2.241 -5.083 -3.747 1.00 53.35 O ATOM 0 H SER A 5 -1.984 -5.712 -1.090 1.00 0.42 H new ATOM 0 HA SER A 5 -0.654 -7.393 -3.130 1.00 1.44 H new ATOM 0 HB2 SER A 5 -0.462 -4.383 -2.986 1.00 44.41 H new ATOM 0 HB3 SER A 5 -0.316 -5.433 -4.383 1.00 44.41 H new ATOM 0 HG SER A 5 -2.692 -4.710 -2.961 1.00 53.35 H new ATOM 77 N LYS A 6 1.755 -6.558 -2.535 1.00 11.35 N ATOM 78 CA LYS A 6 3.091 -6.470 -1.961 1.00 24.41 C ATOM 79 C LYS A 6 3.651 -5.058 -2.097 1.00 31.21 C ATOM 80 O LYS A 6 3.037 -4.197 -2.725 1.00 35.50 O ATOM 81 CB LYS A 6 4.028 -7.470 -2.643 1.00 64.21 C ATOM 82 CG LYS A 6 4.557 -6.991 -3.983 1.00 53.01 C ATOM 83 CD LYS A 6 4.554 -8.107 -5.015 1.00 34.31 C ATOM 84 CE LYS A 6 5.922 -8.275 -5.657 1.00 65.22 C ATOM 85 NZ LYS A 6 6.013 -7.567 -6.963 1.00 32.50 N ATOM 0 H LYS A 6 1.738 -6.780 -3.530 1.00 11.35 H new ATOM 0 HA LYS A 6 3.020 -6.712 -0.901 1.00 24.41 H new ATOM 0 HB2 LYS A 6 4.870 -7.675 -1.982 1.00 64.21 H new ATOM 0 HB3 LYS A 6 3.498 -8.412 -2.787 1.00 64.21 H new ATOM 0 HG2 LYS A 6 3.947 -6.162 -4.341 1.00 53.01 H new ATOM 0 HG3 LYS A 6 5.571 -6.611 -3.860 1.00 53.01 H new ATOM 0 HD2 LYS A 6 4.256 -9.042 -4.541 1.00 34.31 H new ATOM 0 HD3 LYS A 6 3.814 -7.890 -5.785 1.00 34.31 H new ATOM 0 HE2 LYS A 6 6.689 -7.893 -4.983 1.00 65.22 H new ATOM 0 HE3 LYS A 6 6.126 -9.336 -5.804 1.00 65.22 H new ATOM 0 HZ1 LYS A 6 6.961 -7.706 -7.368 1.00 32.50 H new ATOM 0 HZ2 LYS A 6 5.298 -7.949 -7.615 1.00 32.50 H new ATOM 0 HZ3 LYS A 6 5.843 -6.551 -6.820 1.00 32.50 H new ATOM 99 N GLU A 7 4.819 -4.830 -1.507 1.00 24.30 N ATOM 100 CA GLU A 7 5.461 -3.522 -1.564 1.00 73.15 C ATOM 101 C GLU A 7 5.566 -3.030 -3.005 1.00 51.31 C ATOM 102 O GLU A 7 5.883 -3.798 -3.913 1.00 52.12 O ATOM 103 CB GLU A 7 6.853 -3.584 -0.933 1.00 41.24 C ATOM 104 CG GLU A 7 7.869 -4.340 -1.772 1.00 45.04 C ATOM 105 CD GLU A 7 8.710 -5.296 -0.948 1.00 42.41 C ATOM 106 OE1 GLU A 7 9.351 -4.839 0.021 1.00 52.14 O ATOM 107 OE2 GLU A 7 8.725 -6.502 -1.272 1.00 22.11 O ATOM 0 H GLU A 7 5.340 -5.534 -0.984 1.00 24.30 H new ATOM 0 HA GLU A 7 4.846 -2.819 -1.002 1.00 73.15 H new ATOM 0 HB2 GLU A 7 7.214 -2.569 -0.769 1.00 41.24 H new ATOM 0 HB3 GLU A 7 6.778 -4.058 0.046 1.00 41.24 H new ATOM 0 HG2 GLU A 7 7.349 -4.898 -2.550 1.00 45.04 H new ATOM 0 HG3 GLU A 7 8.523 -3.627 -2.274 1.00 45.04 H new ATOM 114 N TYR A 8 5.295 -1.745 -3.206 1.00 33.45 N ATOM 115 CA TYR A 8 5.356 -1.151 -4.537 1.00 53.31 C ATOM 116 C TYR A 8 4.380 -1.840 -5.486 1.00 22.40 C ATOM 117 O TYR A 8 4.771 -2.326 -6.547 1.00 33.32 O ATOM 118 CB TYR A 8 6.777 -1.239 -5.094 1.00 61.23 C ATOM 119 CG TYR A 8 7.838 -0.765 -4.126 1.00 32.21 C ATOM 120 CD1 TYR A 8 7.677 0.416 -3.413 1.00 62.14 C ATOM 121 CD2 TYR A 8 9.000 -1.500 -3.924 1.00 75.25 C ATOM 122 CE1 TYR A 8 8.645 0.853 -2.528 1.00 34.44 C ATOM 123 CE2 TYR A 8 9.972 -1.071 -3.040 1.00 33.24 C ATOM 124 CZ TYR A 8 9.789 0.106 -2.345 1.00 61.23 C ATOM 125 OH TYR A 8 10.754 0.537 -1.464 1.00 41.21 O ATOM 0 H TYR A 8 5.031 -1.095 -2.465 1.00 33.45 H new ATOM 0 HA TYR A 8 5.072 -0.102 -4.452 1.00 53.31 H new ATOM 0 HB2 TYR A 8 6.986 -2.272 -5.372 1.00 61.23 H new ATOM 0 HB3 TYR A 8 6.838 -0.645 -6.006 1.00 61.23 H new ATOM 0 HD1 TYR A 8 6.781 1.003 -3.552 1.00 62.14 H new ATOM 0 HD2 TYR A 8 9.146 -2.422 -4.467 1.00 75.25 H new ATOM 0 HE1 TYR A 8 8.506 1.775 -1.983 1.00 34.44 H new ATOM 0 HE2 TYR A 8 10.869 -1.654 -2.894 1.00 33.24 H new ATOM 0 HH TYR A 8 11.495 -0.104 -1.451 1.00 41.21 H new ATOM 135 N GLU A 9 3.111 -1.878 -5.096 1.00 52.51 N ATOM 136 CA GLU A 9 2.080 -2.507 -5.912 1.00 15.05 C ATOM 137 C GLU A 9 0.818 -1.649 -5.954 1.00 74.13 C ATOM 138 O GLU A 9 0.561 -0.860 -5.044 1.00 21.40 O ATOM 139 CB GLU A 9 1.745 -3.898 -5.367 1.00 51.12 C ATOM 140 CG GLU A 9 1.150 -4.832 -6.407 1.00 14.24 C ATOM 141 CD GLU A 9 2.079 -5.064 -7.582 1.00 22.52 C ATOM 142 OE1 GLU A 9 3.311 -5.045 -7.377 1.00 53.44 O ATOM 143 OE2 GLU A 9 1.576 -5.265 -8.708 1.00 4.42 O ATOM 0 H GLU A 9 2.772 -1.481 -4.220 1.00 52.51 H new ATOM 0 HA GLU A 9 2.466 -2.604 -6.927 1.00 15.05 H new ATOM 0 HB2 GLU A 9 2.651 -4.348 -4.963 1.00 51.12 H new ATOM 0 HB3 GLU A 9 1.043 -3.795 -4.539 1.00 51.12 H new ATOM 0 HG2 GLU A 9 0.916 -5.788 -5.939 1.00 14.24 H new ATOM 0 HG3 GLU A 9 0.210 -4.415 -6.769 1.00 14.24 H new ATOM 150 N SER A 10 0.036 -1.808 -7.017 1.00 11.12 N ATOM 151 CA SER A 10 -1.195 -1.045 -7.181 1.00 1.44 C ATOM 152 C SER A 10 -2.070 -1.150 -5.935 1.00 2.44 C ATOM 153 O SER A 10 -2.156 -2.208 -5.310 1.00 2.41 O ATOM 154 CB SER A 10 -1.969 -1.541 -8.404 1.00 40.02 C ATOM 155 OG SER A 10 -1.086 -1.962 -9.429 1.00 55.31 O ATOM 0 H SER A 10 0.233 -2.459 -7.777 1.00 11.12 H new ATOM 0 HA SER A 10 -0.927 0.001 -7.329 1.00 1.44 H new ATOM 0 HB2 SER A 10 -2.618 -2.368 -8.117 1.00 40.02 H new ATOM 0 HB3 SER A 10 -2.613 -0.745 -8.778 1.00 40.02 H new ATOM 0 HG SER A 10 -1.605 -2.276 -10.199 1.00 55.31 H new ATOM 161 N CYS A 11 -2.718 -0.046 -5.579 1.00 32.21 N ATOM 162 CA CYS A 11 -3.586 -0.011 -4.408 1.00 31.33 C ATOM 163 C CYS A 11 -4.989 0.453 -4.785 1.00 34.44 C ATOM 164 O CYS A 11 -5.881 0.518 -3.939 1.00 35.24 O ATOM 165 CB CYS A 11 -3.000 0.915 -3.341 1.00 13.31 C ATOM 166 SG CYS A 11 -3.848 0.823 -1.731 1.00 45.02 S ATOM 0 H CYS A 11 -2.658 0.837 -6.085 1.00 32.21 H new ATOM 0 HA CYS A 11 -3.653 -1.022 -4.005 1.00 31.33 H new ATOM 0 HB2 CYS A 11 -1.947 0.669 -3.200 1.00 13.31 H new ATOM 0 HB3 CYS A 11 -3.042 1.942 -3.704 1.00 13.31 H new ATOM 171 N VAL A 12 -5.178 0.772 -6.062 1.00 0.21 N ATOM 172 CA VAL A 12 -6.473 1.229 -6.551 1.00 33.41 C ATOM 173 C VAL A 12 -7.605 0.377 -5.990 1.00 2.15 C ATOM 174 O VAL A 12 -7.761 -0.787 -6.357 1.00 34.45 O ATOM 175 CB VAL A 12 -6.535 1.194 -8.090 1.00 20.53 C ATOM 176 CG1 VAL A 12 -7.863 1.747 -8.585 1.00 63.24 C ATOM 177 CG2 VAL A 12 -5.370 1.968 -8.689 1.00 4.53 C ATOM 0 H VAL A 12 -4.451 0.722 -6.776 1.00 0.21 H new ATOM 0 HA VAL A 12 -6.594 2.258 -6.212 1.00 33.41 H new ATOM 0 HB VAL A 12 -6.457 0.156 -8.415 1.00 20.53 H new ATOM 0 HG11 VAL A 12 -7.888 1.714 -9.674 1.00 63.24 H new ATOM 0 HG12 VAL A 12 -8.679 1.145 -8.185 1.00 63.24 H new ATOM 0 HG13 VAL A 12 -7.975 2.778 -8.251 1.00 63.24 H new ATOM 0 HG21 VAL A 12 -5.430 1.932 -9.777 1.00 4.53 H new ATOM 0 HG22 VAL A 12 -5.413 3.005 -8.357 1.00 4.53 H new ATOM 0 HG23 VAL A 12 -4.431 1.522 -8.363 1.00 4.53 H new ATOM 187 N ARG A 13 -8.393 0.965 -5.095 1.00 13.13 N ATOM 188 CA ARG A 13 -9.511 0.259 -4.481 1.00 40.31 C ATOM 189 C ARG A 13 -10.297 -0.529 -5.524 1.00 60.51 C ATOM 190 O ARG A 13 -10.273 -0.222 -6.717 1.00 0.00 O ATOM 191 CB ARG A 13 -10.437 1.248 -3.770 1.00 2.30 C ATOM 192 CG ARG A 13 -9.956 1.645 -2.384 1.00 20.32 C ATOM 193 CD ARG A 13 -11.114 2.061 -1.490 1.00 1.20 C ATOM 194 NE ARG A 13 -11.819 3.228 -2.015 1.00 45.22 N ATOM 195 CZ ARG A 13 -12.758 3.883 -1.342 1.00 43.15 C ATOM 196 NH1 ARG A 13 -13.103 3.489 -0.123 1.00 23.42 N ATOM 197 NH2 ARG A 13 -13.353 4.936 -1.886 1.00 12.41 N ATOM 0 H ARG A 13 -8.278 1.928 -4.779 1.00 13.13 H new ATOM 0 HA ARG A 13 -9.107 -0.442 -3.750 1.00 40.31 H new ATOM 0 HB2 ARG A 13 -10.535 2.145 -4.382 1.00 2.30 H new ATOM 0 HB3 ARG A 13 -11.431 0.808 -3.688 1.00 2.30 H new ATOM 0 HG2 ARG A 13 -9.426 0.809 -1.928 1.00 20.32 H new ATOM 0 HG3 ARG A 13 -9.245 2.467 -2.466 1.00 20.32 H new ATOM 0 HD2 ARG A 13 -11.812 1.230 -1.391 1.00 1.20 H new ATOM 0 HD3 ARG A 13 -10.739 2.283 -0.491 1.00 1.20 H new ATOM 0 HE ARG A 13 -11.577 3.558 -2.949 1.00 45.22 H new ATOM 0 HH11 ARG A 13 -12.647 2.681 0.300 1.00 23.42 H new ATOM 0 HH12 ARG A 13 -13.825 3.994 0.391 1.00 23.42 H new ATOM 0 HH21 ARG A 13 -13.090 5.244 -2.822 1.00 12.41 H new ATOM 0 HH22 ARG A 13 -14.074 5.438 -1.368 1.00 12.41 H new ATOM 211 N PRO A 14 -11.009 -1.569 -5.068 1.00 2.13 N ATOM 212 CA PRO A 14 -11.044 -1.944 -3.651 1.00 15.32 C ATOM 213 C PRO A 14 -9.716 -2.517 -3.170 1.00 51.04 C ATOM 214 O PRO A 14 -9.532 -2.768 -1.978 1.00 52.14 O ATOM 215 CB PRO A 14 -12.139 -3.012 -3.594 1.00 21.41 C ATOM 216 CG PRO A 14 -12.178 -3.589 -4.967 1.00 1.25 C ATOM 217 CD PRO A 14 -11.835 -2.461 -5.899 1.00 74.12 C ATOM 0 HA PRO A 14 -11.233 -1.085 -3.007 1.00 15.32 H new ATOM 0 HB2 PRO A 14 -11.909 -3.775 -2.850 1.00 21.41 H new ATOM 0 HB3 PRO A 14 -13.101 -2.579 -3.319 1.00 21.41 H new ATOM 0 HG2 PRO A 14 -11.466 -4.408 -5.067 1.00 1.25 H new ATOM 0 HG3 PRO A 14 -13.164 -3.995 -5.192 1.00 1.25 H new ATOM 0 HD2 PRO A 14 -11.289 -2.815 -6.774 1.00 74.12 H new ATOM 0 HD3 PRO A 14 -12.729 -1.956 -6.264 1.00 74.12 H new ATOM 225 N ARG A 15 -8.792 -2.722 -4.103 1.00 41.25 N ATOM 226 CA ARG A 15 -7.480 -3.265 -3.773 1.00 61.41 C ATOM 227 C ARG A 15 -6.908 -2.589 -2.530 1.00 25.22 C ATOM 228 O ARG A 15 -7.295 -1.474 -2.183 1.00 54.42 O ATOM 229 CB ARG A 15 -6.520 -3.088 -4.951 1.00 52.32 C ATOM 230 CG ARG A 15 -7.054 -3.642 -6.262 1.00 4.03 C ATOM 231 CD ARG A 15 -6.023 -3.534 -7.374 1.00 65.22 C ATOM 232 NE ARG A 15 -6.145 -4.622 -8.340 1.00 73.14 N ATOM 233 CZ ARG A 15 -7.023 -4.624 -9.338 1.00 4.24 C ATOM 234 NH1 ARG A 15 -7.852 -3.602 -9.498 1.00 5.20 N ATOM 235 NH2 ARG A 15 -7.073 -5.651 -10.176 1.00 74.22 N ATOM 0 H ARG A 15 -8.928 -2.520 -5.094 1.00 41.25 H new ATOM 0 HA ARG A 15 -7.597 -4.329 -3.565 1.00 61.41 H new ATOM 0 HB2 ARG A 15 -6.304 -2.027 -5.076 1.00 52.32 H new ATOM 0 HB3 ARG A 15 -5.576 -3.580 -4.716 1.00 52.32 H new ATOM 0 HG2 ARG A 15 -7.338 -4.686 -6.128 1.00 4.03 H new ATOM 0 HG3 ARG A 15 -7.956 -3.100 -6.547 1.00 4.03 H new ATOM 0 HD2 ARG A 15 -6.141 -2.579 -7.886 1.00 65.22 H new ATOM 0 HD3 ARG A 15 -5.022 -3.543 -6.943 1.00 65.22 H new ATOM 0 HE ARG A 15 -5.523 -5.424 -8.244 1.00 73.14 H new ATOM 0 HH11 ARG A 15 -7.817 -2.811 -8.854 1.00 5.20 H new ATOM 0 HH12 ARG A 15 -8.525 -3.606 -10.265 1.00 5.20 H new ATOM 0 HH21 ARG A 15 -6.438 -6.440 -10.055 1.00 74.22 H new ATOM 0 HH22 ARG A 15 -7.747 -5.652 -10.942 1.00 74.22 H new ATOM 249 N LYS A 16 -5.985 -3.274 -1.863 1.00 63.41 N ATOM 250 CA LYS A 16 -5.358 -2.741 -0.660 1.00 5.33 C ATOM 251 C LYS A 16 -3.911 -3.210 -0.547 1.00 41.52 C ATOM 252 O LYS A 16 -3.493 -4.140 -1.236 1.00 33.31 O ATOM 253 CB LYS A 16 -6.143 -3.172 0.582 1.00 13.20 C ATOM 254 CG LYS A 16 -7.443 -2.410 0.773 1.00 11.24 C ATOM 255 CD LYS A 16 -7.193 -0.988 1.245 1.00 11.42 C ATOM 256 CE LYS A 16 -7.009 -0.926 2.754 1.00 71.15 C ATOM 257 NZ LYS A 16 -6.240 0.280 3.169 1.00 2.20 N ATOM 0 H LYS A 16 -5.655 -4.200 -2.136 1.00 63.41 H new ATOM 0 HA LYS A 16 -5.365 -1.653 -0.728 1.00 5.33 H new ATOM 0 HB2 LYS A 16 -6.363 -4.237 0.511 1.00 13.20 H new ATOM 0 HB3 LYS A 16 -5.517 -3.033 1.464 1.00 13.20 H new ATOM 0 HG2 LYS A 16 -7.995 -2.390 -0.166 1.00 11.24 H new ATOM 0 HG3 LYS A 16 -8.067 -2.931 1.499 1.00 11.24 H new ATOM 0 HD2 LYS A 16 -6.305 -0.591 0.753 1.00 11.42 H new ATOM 0 HD3 LYS A 16 -8.030 -0.354 0.953 1.00 11.42 H new ATOM 0 HE2 LYS A 16 -7.985 -0.919 3.239 1.00 71.15 H new ATOM 0 HE3 LYS A 16 -6.490 -1.822 3.094 1.00 71.15 H new ATOM 0 HZ1 LYS A 16 -6.136 0.286 4.204 1.00 2.20 H new ATOM 0 HZ2 LYS A 16 -5.299 0.261 2.726 1.00 2.20 H new ATOM 0 HZ3 LYS A 16 -6.747 1.136 2.867 1.00 2.20 H new ATOM 271 N CYS A 17 -3.150 -2.561 0.329 1.00 74.11 N ATOM 272 CA CYS A 17 -1.750 -2.911 0.533 1.00 12.15 C ATOM 273 C CYS A 17 -1.511 -3.385 1.964 1.00 0.34 C ATOM 274 O CYS A 17 -1.638 -2.613 2.915 1.00 2.24 O ATOM 275 CB CYS A 17 -0.852 -1.711 0.225 1.00 11.34 C ATOM 276 SG CYS A 17 -0.800 -1.256 -1.537 1.00 40.13 S ATOM 0 H CYS A 17 -3.480 -1.790 0.909 1.00 74.11 H new ATOM 0 HA CYS A 17 -1.502 -3.726 -0.147 1.00 12.15 H new ATOM 0 HB2 CYS A 17 -1.200 -0.853 0.801 1.00 11.34 H new ATOM 0 HB3 CYS A 17 0.161 -1.932 0.562 1.00 11.34 H new ATOM 281 N LYS A 18 -1.165 -4.660 2.109 1.00 25.11 N ATOM 282 CA LYS A 18 -0.907 -5.238 3.423 1.00 23.31 C ATOM 283 C LYS A 18 0.084 -4.384 4.208 1.00 60.41 C ATOM 284 O LYS A 18 1.063 -3.870 3.666 1.00 64.21 O ATOM 285 CB LYS A 18 -0.366 -6.663 3.278 1.00 73.53 C ATOM 286 CG LYS A 18 0.108 -7.269 4.587 1.00 71.33 C ATOM 287 CD LYS A 18 0.945 -8.516 4.354 1.00 12.00 C ATOM 288 CE LYS A 18 0.132 -9.615 3.688 1.00 21.35 C ATOM 289 NZ LYS A 18 0.902 -10.885 3.577 1.00 33.42 N ATOM 0 H LYS A 18 -1.057 -5.313 1.333 1.00 25.11 H new ATOM 0 HA LYS A 18 -1.849 -5.267 3.971 1.00 23.31 H new ATOM 0 HB2 LYS A 18 -1.145 -7.297 2.855 1.00 73.53 H new ATOM 0 HB3 LYS A 18 0.462 -6.658 2.569 1.00 73.53 H new ATOM 0 HG2 LYS A 18 0.695 -6.534 5.138 1.00 71.33 H new ATOM 0 HG3 LYS A 18 -0.753 -7.519 5.206 1.00 71.33 H new ATOM 0 HD2 LYS A 18 1.804 -8.268 3.730 1.00 12.00 H new ATOM 0 HD3 LYS A 18 1.336 -8.877 5.306 1.00 12.00 H new ATOM 0 HE2 LYS A 18 -0.778 -9.791 4.261 1.00 21.35 H new ATOM 0 HE3 LYS A 18 -0.175 -9.288 2.694 1.00 21.35 H new ATOM 0 HZ1 LYS A 18 0.313 -11.609 3.118 1.00 33.42 H new ATOM 0 HZ2 LYS A 18 1.758 -10.723 3.009 1.00 33.42 H new ATOM 0 HZ3 LYS A 18 1.173 -11.211 4.527 1.00 33.42 H new ATOM 303 N PRO A 19 -0.173 -4.229 5.515 1.00 33.54 N ATOM 304 CA PRO A 19 0.686 -3.440 6.402 1.00 2.34 C ATOM 305 C PRO A 19 2.035 -4.107 6.648 1.00 72.32 C ATOM 306 O PRO A 19 2.251 -5.269 6.304 1.00 64.34 O ATOM 307 CB PRO A 19 -0.119 -3.367 7.703 1.00 21.34 C ATOM 308 CG PRO A 19 -0.993 -4.575 7.674 1.00 51.55 C ATOM 309 CD PRO A 19 -1.322 -4.813 6.227 1.00 0.00 C ATOM 0 HA PRO A 19 0.924 -2.465 5.976 1.00 2.34 H new ATOM 0 HB2 PRO A 19 0.535 -3.372 8.575 1.00 21.34 H new ATOM 0 HB3 PRO A 19 -0.709 -2.452 7.753 1.00 21.34 H new ATOM 0 HG2 PRO A 19 -0.483 -5.436 8.105 1.00 51.55 H new ATOM 0 HG3 PRO A 19 -1.899 -4.416 8.259 1.00 51.55 H new ATOM 0 HD2 PRO A 19 -1.432 -5.875 6.009 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.258 -4.331 5.943 1.00 0.00 H new ATOM 317 N PRO A 20 2.965 -3.355 7.256 1.00 22.24 N ATOM 318 CA PRO A 20 2.719 -1.971 7.669 1.00 24.40 C ATOM 319 C PRO A 20 2.593 -1.025 6.479 1.00 0.23 C ATOM 320 O PRO A 20 2.237 0.144 6.638 1.00 23.30 O ATOM 321 CB PRO A 20 3.957 -1.624 8.500 1.00 73.54 C ATOM 322 CG PRO A 20 5.024 -2.528 7.987 1.00 2.34 C ATOM 323 CD PRO A 20 4.329 -3.801 7.586 1.00 23.15 C ATOM 0 HA PRO A 20 1.781 -1.868 8.214 1.00 24.40 H new ATOM 0 HB2 PRO A 20 4.234 -0.577 8.379 1.00 73.54 H new ATOM 0 HB3 PRO A 20 3.778 -1.786 9.563 1.00 73.54 H new ATOM 0 HG2 PRO A 20 5.540 -2.080 7.138 1.00 2.34 H new ATOM 0 HG3 PRO A 20 5.776 -2.718 8.753 1.00 2.34 H new ATOM 0 HD2 PRO A 20 4.815 -4.273 6.732 1.00 23.15 H new ATOM 0 HD3 PRO A 20 4.328 -4.531 8.396 1.00 23.15 H new ATOM 331 N LEU A 21 2.886 -1.537 5.289 1.00 53.35 N ATOM 332 CA LEU A 21 2.804 -0.737 4.071 1.00 40.41 C ATOM 333 C LEU A 21 1.525 0.092 4.049 1.00 14.25 C ATOM 334 O LEU A 21 0.458 -0.381 4.442 1.00 2.24 O ATOM 335 CB LEU A 21 2.862 -1.642 2.839 1.00 52.01 C ATOM 336 CG LEU A 21 3.912 -2.753 2.869 1.00 1.51 C ATOM 337 CD1 LEU A 21 3.867 -3.565 1.585 1.00 64.41 C ATOM 338 CD2 LEU A 21 5.300 -2.168 3.086 1.00 60.34 C ATOM 0 H LEU A 21 3.182 -2.502 5.141 1.00 53.35 H new ATOM 0 HA LEU A 21 3.655 -0.056 4.054 1.00 40.41 H new ATOM 0 HB2 LEU A 21 1.882 -2.100 2.703 1.00 52.01 H new ATOM 0 HB3 LEU A 21 3.047 -1.019 1.964 1.00 52.01 H new ATOM 0 HG LEU A 21 3.686 -3.419 3.702 1.00 1.51 H new ATOM 0 HD11 LEU A 21 4.621 -4.351 1.625 1.00 64.41 H new ATOM 0 HD12 LEU A 21 2.880 -4.014 1.473 1.00 64.41 H new ATOM 0 HD13 LEU A 21 4.067 -2.913 0.735 1.00 64.41 H new ATOM 0 HD21 LEU A 21 6.035 -2.973 3.105 1.00 60.34 H new ATOM 0 HD22 LEU A 21 5.536 -1.480 2.274 1.00 60.34 H new ATOM 0 HD23 LEU A 21 5.325 -1.632 4.035 1.00 60.34 H new ATOM 350 N LYS A 22 1.636 1.331 3.584 1.00 60.42 N ATOM 351 CA LYS A 22 0.488 2.226 3.506 1.00 14.11 C ATOM 352 C LYS A 22 0.317 2.770 2.090 1.00 12.35 C ATOM 353 O LYS A 22 1.282 2.876 1.334 1.00 4.21 O ATOM 354 CB LYS A 22 0.650 3.385 4.492 1.00 21.20 C ATOM 355 CG LYS A 22 0.821 2.938 5.934 1.00 14.04 C ATOM 356 CD LYS A 22 -0.412 2.206 6.439 1.00 33.33 C ATOM 357 CE LYS A 22 -0.328 1.942 7.934 1.00 11.44 C ATOM 358 NZ LYS A 22 -1.503 1.171 8.427 1.00 24.14 N ATOM 0 H LYS A 22 2.511 1.739 3.255 1.00 60.42 H new ATOM 0 HA LYS A 22 -0.403 1.656 3.768 1.00 14.11 H new ATOM 0 HB2 LYS A 22 1.515 3.981 4.200 1.00 21.20 H new ATOM 0 HB3 LYS A 22 -0.223 4.034 4.423 1.00 21.20 H new ATOM 0 HG2 LYS A 22 1.691 2.286 6.013 1.00 14.04 H new ATOM 0 HG3 LYS A 22 1.014 3.806 6.565 1.00 14.04 H new ATOM 0 HD2 LYS A 22 -1.302 2.797 6.222 1.00 33.33 H new ATOM 0 HD3 LYS A 22 -0.519 1.261 5.907 1.00 33.33 H new ATOM 0 HE2 LYS A 22 0.586 1.392 8.155 1.00 11.44 H new ATOM 0 HE3 LYS A 22 -0.266 2.890 8.468 1.00 11.44 H new ATOM 0 HZ1 LYS A 22 -1.409 1.011 9.450 1.00 24.14 H new ATOM 0 HZ2 LYS A 22 -2.374 1.707 8.239 1.00 24.14 H new ATOM 0 HZ3 LYS A 22 -1.548 0.255 7.936 1.00 24.14 H new ATOM 372 N CYS A 23 -0.918 3.114 1.739 1.00 13.04 N ATOM 373 CA CYS A 23 -1.216 3.647 0.415 1.00 2.15 C ATOM 374 C CYS A 23 -1.210 5.173 0.430 1.00 13.02 C ATOM 375 O CYS A 23 -1.661 5.796 1.389 1.00 11.40 O ATOM 376 CB CYS A 23 -2.574 3.136 -0.069 1.00 15.40 C ATOM 377 SG CYS A 23 -2.664 1.327 -0.259 1.00 73.24 S ATOM 0 H CYS A 23 -1.728 3.033 2.353 1.00 13.04 H new ATOM 0 HA CYS A 23 -0.441 3.305 -0.271 1.00 2.15 H new ATOM 0 HB2 CYS A 23 -3.342 3.455 0.635 1.00 15.40 H new ATOM 0 HB3 CYS A 23 -2.806 3.603 -1.026 1.00 15.40 H new ATOM 382 N ASN A 24 -0.695 5.767 -0.642 1.00 40.02 N ATOM 383 CA ASN A 24 -0.630 7.220 -0.752 1.00 63.33 C ATOM 384 C ASN A 24 -1.338 7.701 -2.014 1.00 54.14 C ATOM 385 O ASN A 24 -2.049 6.940 -2.670 1.00 63.22 O ATOM 386 CB ASN A 24 0.828 7.685 -0.764 1.00 52.22 C ATOM 387 CG ASN A 24 1.518 7.394 -2.082 1.00 51.42 C ATOM 388 OD1 ASN A 24 1.803 8.305 -2.861 1.00 21.24 O ATOM 389 ND2 ASN A 24 1.790 6.120 -2.338 1.00 71.32 N ATOM 0 H ASN A 24 -0.317 5.265 -1.446 1.00 40.02 H new ATOM 0 HA ASN A 24 -1.135 7.649 0.113 1.00 63.33 H new ATOM 0 HB2 ASN A 24 0.866 8.756 -0.566 1.00 52.22 H new ATOM 0 HB3 ASN A 24 1.370 7.192 0.043 1.00 52.22 H new ATOM 0 HD21 ASN A 24 2.254 5.863 -3.209 1.00 71.32 H new ATOM 0 HD22 ASN A 24 1.536 5.399 -1.663 1.00 71.32 H new ATOM 396 N LYS A 25 -1.140 8.972 -2.350 1.00 11.42 N ATOM 397 CA LYS A 25 -1.759 9.557 -3.534 1.00 45.13 C ATOM 398 C LYS A 25 -1.386 8.770 -4.787 1.00 2.42 C ATOM 399 O LYS A 25 -2.105 8.799 -5.785 1.00 40.25 O ATOM 400 CB LYS A 25 -1.328 11.017 -3.690 1.00 14.44 C ATOM 401 CG LYS A 25 -1.658 11.881 -2.484 1.00 74.11 C ATOM 402 CD LYS A 25 -3.069 12.437 -2.567 1.00 54.13 C ATOM 403 CE LYS A 25 -3.126 13.687 -3.434 1.00 4.31 C ATOM 404 NZ LYS A 25 -2.706 14.902 -2.682 1.00 32.10 N ATOM 0 H LYS A 25 -0.555 9.617 -1.818 1.00 11.42 H new ATOM 0 HA LYS A 25 -2.841 9.515 -3.407 1.00 45.13 H new ATOM 0 HB2 LYS A 25 -0.253 11.053 -3.869 1.00 14.44 H new ATOM 0 HB3 LYS A 25 -1.812 11.438 -4.571 1.00 14.44 H new ATOM 0 HG2 LYS A 25 -1.551 11.292 -1.573 1.00 74.11 H new ATOM 0 HG3 LYS A 25 -0.945 12.703 -2.418 1.00 74.11 H new ATOM 0 HD2 LYS A 25 -3.737 11.679 -2.976 1.00 54.13 H new ATOM 0 HD3 LYS A 25 -3.428 12.671 -1.565 1.00 54.13 H new ATOM 0 HE2 LYS A 25 -2.481 13.556 -4.303 1.00 4.31 H new ATOM 0 HE3 LYS A 25 -4.141 13.824 -3.808 1.00 4.31 H new ATOM 0 HZ1 LYS A 25 -2.758 15.732 -3.306 1.00 32.10 H new ATOM 0 HZ2 LYS A 25 -3.337 15.041 -1.867 1.00 32.10 H new ATOM 0 HZ3 LYS A 25 -1.729 14.782 -2.347 1.00 32.10 H new ATOM 418 N ALA A 26 -0.260 8.067 -4.725 1.00 32.24 N ATOM 419 CA ALA A 26 0.204 7.269 -5.854 1.00 41.51 C ATOM 420 C ALA A 26 -0.490 5.911 -5.889 1.00 53.32 C ATOM 421 O ALA A 26 -0.083 5.016 -6.628 1.00 32.40 O ATOM 422 CB ALA A 26 1.713 7.091 -5.788 1.00 61.34 C ATOM 0 H ALA A 26 0.347 8.034 -3.906 1.00 32.24 H new ATOM 0 HA ALA A 26 -0.049 7.800 -6.772 1.00 41.51 H new ATOM 0 HB1 ALA A 26 2.046 6.493 -6.637 1.00 61.34 H new ATOM 0 HB2 ALA A 26 2.196 8.067 -5.820 1.00 61.34 H new ATOM 0 HB3 ALA A 26 1.979 6.584 -4.860 1.00 61.34 H new ATOM 428 N GLN A 27 -1.537 5.766 -5.084 1.00 72.12 N ATOM 429 CA GLN A 27 -2.286 4.517 -5.023 1.00 31.15 C ATOM 430 C GLN A 27 -1.351 3.316 -5.130 1.00 52.14 C ATOM 431 O GLN A 27 -1.573 2.415 -5.939 1.00 11.33 O ATOM 432 CB GLN A 27 -3.329 4.467 -6.140 1.00 20.51 C ATOM 433 CG GLN A 27 -2.812 4.974 -7.478 1.00 2.21 C ATOM 434 CD GLN A 27 -3.888 5.003 -8.546 1.00 23.40 C ATOM 435 OE1 GLN A 27 -3.821 4.266 -9.530 1.00 40.03 O ATOM 436 NE2 GLN A 27 -4.888 5.856 -8.357 1.00 41.33 N ATOM 0 H GLN A 27 -1.886 6.498 -4.465 1.00 72.12 H new ATOM 0 HA GLN A 27 -2.794 4.475 -4.060 1.00 31.15 H new ATOM 0 HB2 GLN A 27 -3.673 3.440 -6.259 1.00 20.51 H new ATOM 0 HB3 GLN A 27 -4.194 5.061 -5.845 1.00 20.51 H new ATOM 0 HG2 GLN A 27 -2.406 5.977 -7.350 1.00 2.21 H new ATOM 0 HG3 GLN A 27 -1.992 4.338 -7.811 1.00 2.21 H new ATOM 0 HE21 GLN A 27 -4.903 6.448 -7.527 1.00 41.33 H new ATOM 0 HE22 GLN A 27 -5.641 5.919 -9.042 1.00 41.33 H new ATOM 445 N ILE A 28 -0.305 3.312 -4.310 1.00 12.30 N ATOM 446 CA ILE A 28 0.662 2.222 -4.313 1.00 4.23 C ATOM 447 C ILE A 28 1.077 1.851 -2.893 1.00 54.11 C ATOM 448 O ILE A 28 0.763 2.561 -1.937 1.00 40.05 O ATOM 449 CB ILE A 28 1.919 2.587 -5.124 1.00 52.43 C ATOM 450 CG1 ILE A 28 2.515 3.902 -4.618 1.00 41.14 C ATOM 451 CG2 ILE A 28 1.584 2.686 -6.605 1.00 15.53 C ATOM 452 CD1 ILE A 28 3.928 4.150 -5.097 1.00 74.44 C ATOM 0 H ILE A 28 -0.106 4.051 -3.636 1.00 12.30 H new ATOM 0 HA ILE A 28 0.173 1.368 -4.781 1.00 4.23 H new ATOM 0 HB ILE A 28 2.660 1.799 -4.991 1.00 52.43 H new ATOM 0 HG12 ILE A 28 1.880 4.727 -4.942 1.00 41.14 H new ATOM 0 HG13 ILE A 28 2.505 3.900 -3.528 1.00 41.14 H new ATOM 0 HG21 ILE A 28 2.483 2.945 -7.165 1.00 15.53 H new ATOM 0 HG22 ILE A 28 1.201 1.728 -6.956 1.00 15.53 H new ATOM 0 HG23 ILE A 28 0.828 3.456 -6.756 1.00 15.53 H new ATOM 0 HD11 ILE A 28 4.286 5.100 -4.699 1.00 74.44 H new ATOM 0 HD12 ILE A 28 4.576 3.345 -4.751 1.00 74.44 H new ATOM 0 HD13 ILE A 28 3.942 4.184 -6.186 1.00 74.44 H new ATOM 464 N CYS A 29 1.787 0.735 -2.762 1.00 54.23 N ATOM 465 CA CYS A 29 2.247 0.270 -1.459 1.00 31.23 C ATOM 466 C CYS A 29 3.618 0.852 -1.127 1.00 12.15 C ATOM 467 O CYS A 29 4.593 0.618 -1.842 1.00 1.00 O ATOM 468 CB CYS A 29 2.309 -1.258 -1.433 1.00 0.12 C ATOM 469 SG CYS A 29 0.880 -2.074 -2.214 1.00 34.14 S ATOM 0 H CYS A 29 2.056 0.136 -3.543 1.00 54.23 H new ATOM 0 HA CYS A 29 1.536 0.611 -0.707 1.00 31.23 H new ATOM 0 HB2 CYS A 29 3.219 -1.583 -1.937 1.00 0.12 H new ATOM 0 HB3 CYS A 29 2.382 -1.590 -0.397 1.00 0.12 H new ATOM 474 N VAL A 30 3.684 1.610 -0.038 1.00 43.34 N ATOM 475 CA VAL A 30 4.936 2.225 0.391 1.00 20.33 C ATOM 476 C VAL A 30 5.014 2.310 1.911 1.00 54.32 C ATOM 477 O VAL A 30 4.146 2.903 2.554 1.00 63.13 O ATOM 478 CB VAL A 30 5.100 3.637 -0.202 1.00 15.22 C ATOM 479 CG1 VAL A 30 5.458 3.558 -1.678 1.00 32.20 C ATOM 480 CG2 VAL A 30 3.831 4.451 0.005 1.00 64.52 C ATOM 0 H VAL A 30 2.886 1.814 0.564 1.00 43.34 H new ATOM 0 HA VAL A 30 5.743 1.590 0.024 1.00 20.33 H new ATOM 0 HB VAL A 30 5.916 4.139 0.318 1.00 15.22 H new ATOM 0 HG11 VAL A 30 5.570 4.565 -2.080 1.00 32.20 H new ATOM 0 HG12 VAL A 30 6.395 3.014 -1.796 1.00 32.20 H new ATOM 0 HG13 VAL A 30 4.666 3.038 -2.217 1.00 32.20 H new ATOM 0 HG21 VAL A 30 3.964 5.446 -0.420 1.00 64.52 H new ATOM 0 HG22 VAL A 30 2.996 3.954 -0.488 1.00 64.52 H new ATOM 0 HG23 VAL A 30 3.624 4.537 1.072 1.00 64.52 H new ATOM 490 N ASP A 31 6.057 1.717 2.479 1.00 33.21 N ATOM 491 CA ASP A 31 6.250 1.728 3.924 1.00 2.23 C ATOM 492 C ASP A 31 6.114 3.142 4.480 1.00 24.13 C ATOM 493 O ASP A 31 6.424 4.129 3.813 1.00 3.12 O ATOM 494 CB ASP A 31 7.622 1.155 4.282 1.00 72.53 C ATOM 495 CG ASP A 31 7.749 -0.312 3.922 1.00 13.01 C ATOM 496 OD1 ASP A 31 7.964 -0.615 2.729 1.00 14.44 O ATOM 497 OD2 ASP A 31 7.635 -1.158 4.833 1.00 0.55 O ATOM 0 H ASP A 31 6.783 1.222 1.961 1.00 33.21 H new ATOM 0 HA ASP A 31 5.477 1.105 4.373 1.00 2.23 H new ATOM 0 HB2 ASP A 31 8.396 1.722 3.764 1.00 72.53 H new ATOM 0 HB3 ASP A 31 7.797 1.280 5.351 1.00 72.53 H new ATOM 502 N PRO A 32 5.639 3.244 5.730 1.00 63.21 N ATOM 503 CA PRO A 32 5.452 4.532 6.403 1.00 43.21 C ATOM 504 C PRO A 32 6.777 5.205 6.747 1.00 54.55 C ATOM 505 O PRO A 32 6.821 6.403 7.025 1.00 52.32 O ATOM 506 CB PRO A 32 4.695 4.158 7.680 1.00 53.42 C ATOM 507 CG PRO A 32 5.063 2.738 7.937 1.00 73.11 C ATOM 508 CD PRO A 32 5.251 2.109 6.584 1.00 14.35 C ATOM 0 HA PRO A 32 4.925 5.248 5.773 1.00 43.21 H new ATOM 0 HB2 PRO A 32 4.984 4.799 8.513 1.00 53.42 H new ATOM 0 HB3 PRO A 32 3.619 4.271 7.549 1.00 53.42 H new ATOM 0 HG2 PRO A 32 5.976 2.672 8.529 1.00 73.11 H new ATOM 0 HG3 PRO A 32 4.281 2.228 8.500 1.00 73.11 H new ATOM 0 HD2 PRO A 32 6.022 1.339 6.603 1.00 14.35 H new ATOM 0 HD3 PRO A 32 4.335 1.635 6.231 1.00 14.35 H new ATOM 516 N ASN A 33 7.854 4.427 6.724 1.00 73.12 N ATOM 517 CA ASN A 33 9.180 4.949 7.033 1.00 20.20 C ATOM 518 C ASN A 33 10.064 4.959 5.790 1.00 23.32 C ATOM 519 O ASN A 33 11.289 4.879 5.884 1.00 5.32 O ATOM 520 CB ASN A 33 9.836 4.113 8.133 1.00 22.32 C ATOM 521 CG ASN A 33 9.254 4.401 9.504 1.00 33.32 C ATOM 522 OD1 ASN A 33 9.468 5.473 10.069 1.00 33.22 O ATOM 523 ND2 ASN A 33 8.514 3.440 10.045 1.00 1.13 N ATOM 0 H ASN A 33 7.835 3.433 6.495 1.00 73.12 H new ATOM 0 HA ASN A 33 9.067 5.975 7.384 1.00 20.20 H new ATOM 0 HB2 ASN A 33 9.712 3.055 7.904 1.00 22.32 H new ATOM 0 HB3 ASN A 33 10.907 4.313 8.147 1.00 22.32 H new ATOM 0 HD21 ASN A 33 8.096 3.575 10.966 1.00 1.13 H new ATOM 0 HD22 ASN A 33 8.363 2.567 9.540 1.00 1.13 H new ATOM 530 N LYS A 34 9.435 5.058 4.624 1.00 14.13 N ATOM 531 CA LYS A 34 10.162 5.080 3.361 1.00 63.12 C ATOM 532 C LYS A 34 10.687 6.481 3.059 1.00 42.11 C ATOM 533 O LYS A 34 11.742 6.641 2.449 1.00 71.52 O ATOM 534 CB LYS A 34 9.260 4.606 2.220 1.00 13.05 C ATOM 535 CG LYS A 34 9.873 4.789 0.842 1.00 13.40 C ATOM 536 CD LYS A 34 11.148 3.979 0.687 1.00 74.44 C ATOM 537 CE LYS A 34 11.671 4.030 -0.741 1.00 52.01 C ATOM 538 NZ LYS A 34 10.664 3.529 -1.718 1.00 52.51 N ATOM 0 H LYS A 34 8.422 5.124 4.528 1.00 14.13 H new ATOM 0 HA LYS A 34 11.012 4.403 3.449 1.00 63.12 H new ATOM 0 HB2 LYS A 34 9.026 3.552 2.367 1.00 13.05 H new ATOM 0 HB3 LYS A 34 8.317 5.151 2.264 1.00 13.05 H new ATOM 0 HG2 LYS A 34 9.154 4.487 0.080 1.00 13.40 H new ATOM 0 HG3 LYS A 34 10.089 5.844 0.676 1.00 13.40 H new ATOM 0 HD2 LYS A 34 11.908 4.362 1.368 1.00 74.44 H new ATOM 0 HD3 LYS A 34 10.959 2.943 0.970 1.00 74.44 H new ATOM 0 HE2 LYS A 34 11.942 5.055 -0.992 1.00 52.01 H new ATOM 0 HE3 LYS A 34 12.579 3.432 -0.817 1.00 52.01 H new ATOM 0 HZ1 LYS A 34 11.097 3.468 -2.662 1.00 52.51 H new ATOM 0 HZ2 LYS A 34 10.336 2.586 -1.426 1.00 52.51 H new ATOM 0 HZ3 LYS A 34 9.856 4.183 -1.749 1.00 52.51 H new ATOM 552 N GLY A 35 9.942 7.493 3.494 1.00 72.13 N ATOM 553 CA GLY A 35 10.349 8.867 3.262 1.00 24.23 C ATOM 554 C GLY A 35 9.456 9.575 2.261 1.00 64.42 C ATOM 555 O GLY A 35 9.935 10.354 1.436 1.00 24.24 O ATOM 0 H GLY A 35 9.064 7.386 4.003 1.00 72.13 H new ATOM 0 HA2 GLY A 35 10.334 9.411 4.206 1.00 24.23 H new ATOM 0 HA3 GLY A 35 11.377 8.882 2.901 1.00 24.23 H new ATOM 559 N TRP A 36 8.159 9.303 2.333 1.00 14.21 N ATOM 560 CA TRP A 36 7.198 9.919 1.424 1.00 45.33 C ATOM 561 C TRP A 36 6.321 10.925 2.160 1.00 51.34 C ATOM 562 O TRP A 36 6.420 11.076 3.378 1.00 15.35 O ATOM 563 CB TRP A 36 6.326 8.847 0.768 1.00 44.12 C ATOM 564 CG TRP A 36 5.480 8.090 1.746 1.00 43.32 C ATOM 565 CD1 TRP A 36 5.872 7.042 2.531 1.00 0.00 C ATOM 566 CD2 TRP A 36 4.098 8.320 2.043 1.00 42.14 C ATOM 567 NE1 TRP A 36 4.817 6.608 3.296 1.00 11.23 N ATOM 568 CE2 TRP A 36 3.718 7.375 3.017 1.00 44.45 C ATOM 569 CE3 TRP A 36 3.146 9.233 1.583 1.00 54.11 C ATOM 570 CZ2 TRP A 36 2.427 7.320 3.536 1.00 33.30 C ATOM 571 CZ3 TRP A 36 1.865 9.177 2.098 1.00 3.01 C ATOM 572 CH2 TRP A 36 1.515 8.226 3.066 1.00 3.10 C ATOM 0 H TRP A 36 7.748 8.661 3.010 1.00 14.21 H new ATOM 0 HA TRP A 36 7.754 10.448 0.650 1.00 45.33 H new ATOM 0 HB2 TRP A 36 5.680 9.318 0.027 1.00 44.12 H new ATOM 0 HB3 TRP A 36 6.966 8.146 0.233 1.00 44.12 H new ATOM 0 HD1 TRP A 36 6.865 6.618 2.547 1.00 0.00 H new ATOM 0 HE1 TRP A 36 4.848 5.838 3.964 1.00 11.23 H new ATOM 0 HE3 TRP A 36 3.407 9.970 0.838 1.00 54.11 H new ATOM 0 HZ2 TRP A 36 2.155 6.589 4.283 1.00 33.30 H new ATOM 0 HZ3 TRP A 36 1.121 9.878 1.749 1.00 3.01 H new ATOM 0 HH2 TRP A 36 0.505 8.208 3.449 1.00 3.10 H new TER 583 TRP A 36