USER MOD reduce.3.24.130724 H: found=0, std=0, add=260, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 261 hydrogens (2 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 20 SER OG : rot -49:sc= 0.571 USER MOD Set 1.2: A 33 TYR OH : rot 180:sc= 0 USER MOD Set 2.1: A 27 LYS NZ :NH3+ 179:sc= 0.787 (180deg=0) USER MOD Set 2.2: A 28 HIS : no HE2:sc= 0.561 K(o=1.3,f=-1) USER MOD Set 3.1: A 12 SER OG : rot 180:sc= 0.00919 USER MOD Set 3.2: A 13 ASN : amide:sc= 0 X(o=0.0092,f=0.03) USER MOD Single : A 1 GLU N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=-0.2) USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0 K(o=0,f=-0.64) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLU A 1 11.524 6.924 -0.387 1.00 0.00 N ATOM 2 CA GLU A 1 10.273 7.502 0.191 1.00 0.00 C ATOM 3 C GLU A 1 9.060 6.654 -0.210 1.00 0.00 C ATOM 4 O GLU A 1 8.726 6.543 -1.376 1.00 0.00 O ATOM 5 CB GLU A 1 10.169 8.910 -0.405 1.00 0.00 C ATOM 6 CG GLU A 1 9.571 9.863 0.633 1.00 0.00 C ATOM 7 CD GLU A 1 9.420 11.257 0.021 1.00 0.00 C ATOM 8 OE1 GLU A 1 10.358 12.032 0.122 1.00 0.00 O ATOM 9 OE2 GLU A 1 8.370 11.528 -0.538 1.00 0.00 O ATOM 0 H1 GLU A 1 12.338 7.508 -0.108 1.00 0.00 H new ATOM 0 H2 GLU A 1 11.655 5.955 -0.032 1.00 0.00 H new ATOM 0 H3 GLU A 1 11.451 6.906 -1.424 1.00 0.00 H new ATOM 0 HA GLU A 1 10.296 7.524 1.281 1.00 0.00 H new ATOM 0 HB2 GLU A 1 11.155 9.261 -0.710 1.00 0.00 H new ATOM 0 HB3 GLU A 1 9.546 8.892 -1.299 1.00 0.00 H new ATOM 0 HG2 GLU A 1 8.601 9.493 0.965 1.00 0.00 H new ATOM 0 HG3 GLU A 1 10.213 9.908 1.513 1.00 0.00 H new ATOM 18 N CYS A 2 8.399 6.054 0.751 1.00 0.00 N ATOM 19 CA CYS A 2 7.204 5.209 0.436 1.00 0.00 C ATOM 20 C CYS A 2 6.162 5.309 1.560 1.00 0.00 C ATOM 21 O CYS A 2 6.431 5.838 2.623 1.00 0.00 O ATOM 22 CB CYS A 2 7.740 3.777 0.319 1.00 0.00 C ATOM 23 SG CYS A 2 8.616 3.316 1.838 1.00 0.00 S ATOM 0 H CYS A 2 8.636 6.113 1.741 1.00 0.00 H new ATOM 0 HA CYS A 2 6.708 5.531 -0.480 1.00 0.00 H new ATOM 0 HB2 CYS A 2 6.917 3.085 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 2 8.412 3.700 -0.536 1.00 0.00 H new ATOM 28 N LEU A 3 4.976 4.804 1.328 1.00 0.00 N ATOM 29 CA LEU A 3 3.909 4.866 2.376 1.00 0.00 C ATOM 30 C LEU A 3 4.020 3.660 3.314 1.00 0.00 C ATOM 31 O LEU A 3 4.195 2.538 2.877 1.00 0.00 O ATOM 32 CB LEU A 3 2.583 4.828 1.609 1.00 0.00 C ATOM 33 CG LEU A 3 2.409 6.119 0.802 1.00 0.00 C ATOM 34 CD1 LEU A 3 1.343 5.909 -0.275 1.00 0.00 C ATOM 35 CD2 LEU A 3 1.972 7.251 1.736 1.00 0.00 C ATOM 0 H LEU A 3 4.700 4.351 0.457 1.00 0.00 H new ATOM 0 HA LEU A 3 3.993 5.761 2.993 1.00 0.00 H new ATOM 0 HB2 LEU A 3 2.564 3.966 0.942 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.753 4.710 2.306 1.00 0.00 H new ATOM 0 HG LEU A 3 3.356 6.381 0.330 1.00 0.00 H new ATOM 0 HD11 LEU A 3 1.220 6.828 -0.849 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.653 5.104 -0.941 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.396 5.646 0.197 1.00 0.00 H new ATOM 0 HD21 LEU A 3 1.848 8.169 1.162 1.00 0.00 H new ATOM 0 HD22 LEU A 3 1.025 6.988 2.208 1.00 0.00 H new ATOM 0 HD23 LEU A 3 2.731 7.403 2.504 1.00 0.00 H new ATOM 47 N GLY A 4 3.920 3.886 4.601 1.00 0.00 N ATOM 48 CA GLY A 4 4.020 2.760 5.578 1.00 0.00 C ATOM 49 C GLY A 4 2.760 1.889 5.508 1.00 0.00 C ATOM 50 O GLY A 4 1.835 2.174 4.771 1.00 0.00 O ATOM 0 H GLY A 4 3.773 4.806 5.017 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.901 2.157 5.361 1.00 0.00 H new ATOM 0 HA3 GLY A 4 4.144 3.153 6.587 1.00 0.00 H new ATOM 54 N PHE A 5 2.723 0.825 6.273 1.00 0.00 N ATOM 55 CA PHE A 5 1.528 -0.076 6.260 1.00 0.00 C ATOM 56 C PHE A 5 0.314 0.638 6.871 1.00 0.00 C ATOM 57 O PHE A 5 0.413 1.279 7.901 1.00 0.00 O ATOM 58 CB PHE A 5 1.932 -1.288 7.111 1.00 0.00 C ATOM 59 CG PHE A 5 0.710 -2.117 7.445 1.00 0.00 C ATOM 60 CD1 PHE A 5 -0.073 -2.660 6.418 1.00 0.00 C ATOM 61 CD2 PHE A 5 0.359 -2.335 8.782 1.00 0.00 C ATOM 62 CE1 PHE A 5 -1.206 -3.420 6.730 1.00 0.00 C ATOM 63 CE2 PHE A 5 -0.775 -3.095 9.093 1.00 0.00 C ATOM 64 CZ PHE A 5 -1.556 -3.638 8.067 1.00 0.00 C ATOM 0 H PHE A 5 3.470 0.541 6.907 1.00 0.00 H new ATOM 0 HA PHE A 5 1.243 -0.368 5.249 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.658 -1.896 6.571 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.416 -0.953 8.028 1.00 0.00 H new ATOM 0 HD1 PHE A 5 0.198 -2.492 5.386 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.963 -1.917 9.574 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -1.810 -3.838 5.939 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -1.047 -3.262 10.125 1.00 0.00 H new ATOM 0 HZ PHE A 5 -2.430 -4.226 8.307 1.00 0.00 H new ATOM 74 N GLY A 6 -0.828 0.524 6.241 1.00 0.00 N ATOM 75 CA GLY A 6 -2.057 1.184 6.773 1.00 0.00 C ATOM 76 C GLY A 6 -2.022 2.685 6.467 1.00 0.00 C ATOM 77 O GLY A 6 -2.370 3.500 7.300 1.00 0.00 O ATOM 0 H GLY A 6 -0.961 -0.001 5.377 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -2.943 0.734 6.326 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -2.128 1.026 7.849 1.00 0.00 H new ATOM 81 N LYS A 7 -1.608 3.056 5.279 1.00 0.00 N ATOM 82 CA LYS A 7 -1.554 4.506 4.917 1.00 0.00 C ATOM 83 C LYS A 7 -2.334 4.758 3.621 1.00 0.00 C ATOM 84 O LYS A 7 -2.245 3.996 2.678 1.00 0.00 O ATOM 85 CB LYS A 7 -0.068 4.817 4.725 1.00 0.00 C ATOM 86 CG LYS A 7 0.266 6.148 5.405 1.00 0.00 C ATOM 87 CD LYS A 7 0.106 7.293 4.402 1.00 0.00 C ATOM 88 CE LYS A 7 -0.746 8.407 5.020 1.00 0.00 C ATOM 89 NZ LYS A 7 -0.332 9.652 4.312 1.00 0.00 N ATOM 0 H LYS A 7 -1.305 2.416 4.545 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.002 5.139 5.683 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.540 4.017 5.148 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.169 4.869 3.662 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.391 6.306 6.260 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.287 6.126 5.787 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.084 7.683 4.122 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.364 6.927 3.489 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.810 8.211 4.884 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.572 8.487 6.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.874 10.459 4.683 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.683 9.817 4.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.516 9.550 3.294 1.00 0.00 H new ATOM 103 N GLY A 8 -3.101 5.823 3.576 1.00 0.00 N ATOM 104 CA GLY A 8 -3.903 6.140 2.352 1.00 0.00 C ATOM 105 C GLY A 8 -2.995 6.194 1.119 1.00 0.00 C ATOM 106 O GLY A 8 -2.048 6.956 1.067 1.00 0.00 O ATOM 0 H GLY A 8 -3.206 6.490 4.341 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -4.676 5.385 2.210 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -4.411 7.096 2.480 1.00 0.00 H new ATOM 110 N CYS A 9 -3.285 5.390 0.125 1.00 0.00 N ATOM 111 CA CYS A 9 -2.449 5.385 -1.117 1.00 0.00 C ATOM 112 C CYS A 9 -3.322 5.115 -2.352 1.00 0.00 C ATOM 113 O CYS A 9 -4.524 4.953 -2.251 1.00 0.00 O ATOM 114 CB CYS A 9 -1.433 4.256 -0.911 1.00 0.00 C ATOM 115 SG CYS A 9 -2.226 2.653 -1.195 1.00 0.00 S ATOM 0 H CYS A 9 -4.067 4.735 0.120 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.960 6.344 -1.286 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -0.593 4.382 -1.594 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.030 4.298 0.101 1.00 0.00 H new ATOM 120 N ASN A 10 -2.720 5.066 -3.514 1.00 0.00 N ATOM 121 CA ASN A 10 -3.503 4.806 -4.762 1.00 0.00 C ATOM 122 C ASN A 10 -3.211 3.395 -5.291 1.00 0.00 C ATOM 123 O ASN A 10 -2.084 2.943 -5.244 1.00 0.00 O ATOM 124 CB ASN A 10 -3.018 5.860 -5.761 1.00 0.00 C ATOM 125 CG ASN A 10 -4.127 6.886 -6.008 1.00 0.00 C ATOM 126 OD1 ASN A 10 -4.536 7.584 -5.101 1.00 0.00 O ATOM 127 ND2 ASN A 10 -4.633 7.009 -7.205 1.00 0.00 N ATOM 0 H ASN A 10 -1.718 5.195 -3.653 1.00 0.00 H new ATOM 0 HA ASN A 10 -4.578 4.866 -4.592 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -2.128 6.358 -5.376 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -2.735 5.383 -6.699 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -5.371 7.691 -7.379 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -4.290 6.423 -7.966 1.00 0.00 H new ATOM 134 N PRO A 11 -4.240 2.744 -5.782 1.00 0.00 N ATOM 135 CA PRO A 11 -4.081 1.370 -6.328 1.00 0.00 C ATOM 136 C PRO A 11 -3.331 1.400 -7.669 1.00 0.00 C ATOM 137 O PRO A 11 -2.603 0.482 -7.999 1.00 0.00 O ATOM 138 CB PRO A 11 -5.518 0.889 -6.514 1.00 0.00 C ATOM 139 CG PRO A 11 -6.330 2.136 -6.661 1.00 0.00 C ATOM 140 CD PRO A 11 -5.630 3.215 -5.876 1.00 0.00 C ATOM 0 HA PRO A 11 -3.499 0.717 -5.677 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.610 0.253 -7.394 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -5.851 0.300 -5.659 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -6.417 2.418 -7.710 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -7.342 1.983 -6.287 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -5.691 4.179 -6.381 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -6.075 3.343 -4.889 1.00 0.00 H new ATOM 148 N SER A 12 -3.500 2.449 -8.440 1.00 0.00 N ATOM 149 CA SER A 12 -2.794 2.542 -9.756 1.00 0.00 C ATOM 150 C SER A 12 -1.336 2.982 -9.556 1.00 0.00 C ATOM 151 O SER A 12 -0.444 2.521 -10.242 1.00 0.00 O ATOM 152 CB SER A 12 -3.568 3.595 -10.555 1.00 0.00 C ATOM 153 OG SER A 12 -3.619 4.812 -9.818 1.00 0.00 O ATOM 0 H SER A 12 -4.097 3.244 -8.213 1.00 0.00 H new ATOM 0 HA SER A 12 -2.765 1.581 -10.270 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.086 3.762 -11.518 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.578 3.240 -10.761 1.00 0.00 H new ATOM 0 HG SER A 12 -4.113 5.485 -10.331 1.00 0.00 H new ATOM 159 N ASN A 13 -1.090 3.868 -8.621 1.00 0.00 N ATOM 160 CA ASN A 13 0.309 4.338 -8.375 1.00 0.00 C ATOM 161 C ASN A 13 1.053 3.350 -7.472 1.00 0.00 C ATOM 162 O ASN A 13 2.204 3.032 -7.706 1.00 0.00 O ATOM 163 CB ASN A 13 0.162 5.694 -7.676 1.00 0.00 C ATOM 164 CG ASN A 13 -0.209 6.768 -8.705 1.00 0.00 C ATOM 165 OD1 ASN A 13 -1.341 6.844 -9.140 1.00 0.00 O ATOM 166 ND2 ASN A 13 0.705 7.608 -9.114 1.00 0.00 N ATOM 0 H ASN A 13 -1.798 4.286 -8.018 1.00 0.00 H new ATOM 0 HA ASN A 13 0.881 4.416 -9.300 1.00 0.00 H new ATOM 0 HB2 ASN A 13 -0.606 5.635 -6.905 1.00 0.00 H new ATOM 0 HB3 ASN A 13 1.094 5.960 -7.178 1.00 0.00 H new ATOM 0 HD21 ASN A 13 0.468 8.327 -9.798 1.00 0.00 H new ATOM 0 HD22 ASN A 13 1.655 7.545 -8.749 1.00 0.00 H new ATOM 173 N ASP A 14 0.398 2.870 -6.440 1.00 0.00 N ATOM 174 CA ASP A 14 1.041 1.902 -5.495 1.00 0.00 C ATOM 175 C ASP A 14 2.361 2.476 -4.958 1.00 0.00 C ATOM 176 O ASP A 14 3.437 2.072 -5.359 1.00 0.00 O ATOM 177 CB ASP A 14 1.279 0.626 -6.313 1.00 0.00 C ATOM 178 CG ASP A 14 0.544 -0.545 -5.654 1.00 0.00 C ATOM 179 OD1 ASP A 14 1.068 -1.082 -4.690 1.00 0.00 O ATOM 180 OD2 ASP A 14 -0.531 -0.883 -6.121 1.00 0.00 O ATOM 0 H ASP A 14 -0.566 3.111 -6.210 1.00 0.00 H new ATOM 0 HA ASP A 14 0.416 1.701 -4.625 1.00 0.00 H new ATOM 0 HB2 ASP A 14 0.924 0.764 -7.334 1.00 0.00 H new ATOM 0 HB3 ASP A 14 2.346 0.413 -6.373 1.00 0.00 H new ATOM 185 N GLN A 15 2.279 3.421 -4.055 1.00 0.00 N ATOM 186 CA GLN A 15 3.521 4.032 -3.488 1.00 0.00 C ATOM 187 C GLN A 15 3.828 3.456 -2.096 1.00 0.00 C ATOM 188 O GLN A 15 4.474 4.092 -1.286 1.00 0.00 O ATOM 189 CB GLN A 15 3.215 5.532 -3.398 1.00 0.00 C ATOM 190 CG GLN A 15 4.526 6.325 -3.400 1.00 0.00 C ATOM 191 CD GLN A 15 4.436 7.467 -4.416 1.00 0.00 C ATOM 192 OE1 GLN A 15 3.658 8.386 -4.248 1.00 0.00 O ATOM 193 NE2 GLN A 15 5.205 7.450 -5.470 1.00 0.00 N ATOM 0 H GLN A 15 1.405 3.796 -3.686 1.00 0.00 H new ATOM 0 HA GLN A 15 4.396 3.826 -4.105 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.592 5.837 -4.239 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.651 5.745 -2.490 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.722 6.725 -2.405 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.359 5.668 -3.649 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.858 6.680 -5.612 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.153 8.207 -6.152 1.00 0.00 H new ATOM 202 N CYS A 16 3.379 2.254 -1.812 1.00 0.00 N ATOM 203 CA CYS A 16 3.656 1.643 -0.473 1.00 0.00 C ATOM 204 C CYS A 16 5.114 1.165 -0.402 1.00 0.00 C ATOM 205 O CYS A 16 5.772 1.003 -1.415 1.00 0.00 O ATOM 206 CB CYS A 16 2.693 0.458 -0.365 1.00 0.00 C ATOM 207 SG CYS A 16 0.994 1.067 -0.223 1.00 0.00 S ATOM 0 H CYS A 16 2.834 1.672 -2.449 1.00 0.00 H new ATOM 0 HA CYS A 16 3.514 2.353 0.342 1.00 0.00 H new ATOM 0 HB2 CYS A 16 2.788 -0.182 -1.242 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.946 -0.151 0.503 1.00 0.00 H new ATOM 212 N CYS A 17 5.627 0.948 0.785 1.00 0.00 N ATOM 213 CA CYS A 17 7.046 0.489 0.919 1.00 0.00 C ATOM 214 C CYS A 17 7.185 -0.964 0.448 1.00 0.00 C ATOM 215 O CYS A 17 6.594 -1.868 1.007 1.00 0.00 O ATOM 216 CB CYS A 17 7.376 0.607 2.411 1.00 0.00 C ATOM 217 SG CYS A 17 7.231 2.335 2.936 1.00 0.00 S ATOM 0 H CYS A 17 5.126 1.068 1.665 1.00 0.00 H new ATOM 0 HA CYS A 17 7.725 1.085 0.309 1.00 0.00 H new ATOM 0 HB2 CYS A 17 6.699 -0.018 2.993 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.386 0.244 2.599 1.00 0.00 H new ATOM 222 N LYS A 18 7.964 -1.187 -0.583 1.00 0.00 N ATOM 223 CA LYS A 18 8.152 -2.578 -1.109 1.00 0.00 C ATOM 224 C LYS A 18 8.986 -3.422 -0.134 1.00 0.00 C ATOM 225 O LYS A 18 8.810 -4.623 -0.040 1.00 0.00 O ATOM 226 CB LYS A 18 8.899 -2.404 -2.435 1.00 0.00 C ATOM 227 CG LYS A 18 7.913 -2.000 -3.534 1.00 0.00 C ATOM 228 CD LYS A 18 8.501 -2.356 -4.901 1.00 0.00 C ATOM 229 CE LYS A 18 7.437 -2.164 -5.986 1.00 0.00 C ATOM 230 NZ LYS A 18 6.745 -3.480 -6.094 1.00 0.00 N ATOM 0 H LYS A 18 8.480 -0.464 -1.085 1.00 0.00 H new ATOM 0 HA LYS A 18 7.201 -3.095 -1.235 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.673 -1.644 -2.330 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.400 -3.334 -2.706 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.962 -2.512 -3.391 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.710 -0.930 -3.481 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.366 -1.727 -5.111 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.851 -3.388 -4.900 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.738 -1.373 -5.716 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.890 -1.879 -6.935 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.002 -3.423 -6.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 7.433 -4.213 -6.360 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 6.316 -3.723 -5.178 1.00 0.00 H new ATOM 244 N SER A 19 9.892 -2.803 0.589 1.00 0.00 N ATOM 245 CA SER A 19 10.746 -3.561 1.561 1.00 0.00 C ATOM 246 C SER A 19 9.883 -4.274 2.612 1.00 0.00 C ATOM 247 O SER A 19 10.194 -5.372 3.035 1.00 0.00 O ATOM 248 CB SER A 19 11.622 -2.501 2.229 1.00 0.00 C ATOM 249 OG SER A 19 12.661 -2.121 1.338 1.00 0.00 O ATOM 0 H SER A 19 10.077 -1.801 0.547 1.00 0.00 H new ATOM 0 HA SER A 19 11.333 -4.333 1.064 1.00 0.00 H new ATOM 0 HB2 SER A 19 11.021 -1.632 2.497 1.00 0.00 H new ATOM 0 HB3 SER A 19 12.046 -2.893 3.154 1.00 0.00 H new ATOM 0 HG SER A 19 13.223 -1.440 1.763 1.00 0.00 H new ATOM 255 N SER A 20 8.802 -3.662 3.033 1.00 0.00 N ATOM 256 CA SER A 20 7.921 -4.307 4.054 1.00 0.00 C ATOM 257 C SER A 20 6.763 -5.057 3.376 1.00 0.00 C ATOM 258 O SER A 20 5.749 -5.325 3.993 1.00 0.00 O ATOM 259 CB SER A 20 7.389 -3.151 4.903 1.00 0.00 C ATOM 260 OG SER A 20 6.842 -3.666 6.110 1.00 0.00 O ATOM 0 H SER A 20 8.493 -2.744 2.713 1.00 0.00 H new ATOM 0 HA SER A 20 8.459 -5.042 4.652 1.00 0.00 H new ATOM 0 HB2 SER A 20 8.192 -2.448 5.125 1.00 0.00 H new ATOM 0 HB3 SER A 20 6.627 -2.600 4.351 1.00 0.00 H new ATOM 0 HG SER A 20 6.231 -4.404 5.904 1.00 0.00 H new ATOM 266 N ASN A 21 6.908 -5.399 2.111 1.00 0.00 N ATOM 267 CA ASN A 21 5.823 -6.134 1.384 1.00 0.00 C ATOM 268 C ASN A 21 4.480 -5.405 1.544 1.00 0.00 C ATOM 269 O ASN A 21 3.549 -5.922 2.132 1.00 0.00 O ATOM 270 CB ASN A 21 5.776 -7.526 2.032 1.00 0.00 C ATOM 271 CG ASN A 21 6.359 -8.564 1.070 1.00 0.00 C ATOM 272 OD1 ASN A 21 5.719 -8.948 0.111 1.00 0.00 O ATOM 273 ND2 ASN A 21 7.556 -9.041 1.288 1.00 0.00 N ATOM 0 H ASN A 21 7.737 -5.198 1.552 1.00 0.00 H new ATOM 0 HA ASN A 21 6.014 -6.196 0.313 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.341 -7.523 2.964 1.00 0.00 H new ATOM 0 HB3 ASN A 21 4.748 -7.786 2.283 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.952 -9.735 0.654 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.094 -8.720 2.093 1.00 0.00 H new ATOM 280 N LEU A 22 4.377 -4.204 1.031 1.00 0.00 N ATOM 281 CA LEU A 22 3.097 -3.443 1.163 1.00 0.00 C ATOM 282 C LEU A 22 2.493 -3.154 -0.216 1.00 0.00 C ATOM 283 O LEU A 22 3.160 -2.665 -1.110 1.00 0.00 O ATOM 284 CB LEU A 22 3.472 -2.136 1.870 1.00 0.00 C ATOM 285 CG LEU A 22 3.860 -2.421 3.325 1.00 0.00 C ATOM 286 CD1 LEU A 22 4.352 -1.130 3.981 1.00 0.00 C ATOM 287 CD2 LEU A 22 2.642 -2.946 4.090 1.00 0.00 C ATOM 0 H LEU A 22 5.121 -3.720 0.529 1.00 0.00 H new ATOM 0 HA LEU A 22 2.349 -4.006 1.720 1.00 0.00 H new ATOM 0 HB2 LEU A 22 4.302 -1.657 1.351 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.632 -1.442 1.838 1.00 0.00 H new ATOM 0 HG LEU A 22 4.652 -3.170 3.348 1.00 0.00 H new ATOM 0 HD11 LEU A 22 4.629 -1.330 5.016 1.00 0.00 H new ATOM 0 HD12 LEU A 22 5.220 -0.755 3.440 1.00 0.00 H new ATOM 0 HD13 LEU A 22 3.558 -0.383 3.956 1.00 0.00 H new ATOM 0 HD21 LEU A 22 2.921 -3.148 5.124 1.00 0.00 H new ATOM 0 HD22 LEU A 22 1.848 -2.199 4.067 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.288 -3.866 3.624 1.00 0.00 H new ATOM 299 N VAL A 23 1.228 -3.448 -0.383 1.00 0.00 N ATOM 300 CA VAL A 23 0.547 -3.191 -1.691 1.00 0.00 C ATOM 301 C VAL A 23 -0.710 -2.345 -1.458 1.00 0.00 C ATOM 302 O VAL A 23 -1.379 -2.482 -0.452 1.00 0.00 O ATOM 303 CB VAL A 23 0.174 -4.574 -2.252 1.00 0.00 C ATOM 304 CG1 VAL A 23 1.443 -5.326 -2.661 1.00 0.00 C ATOM 305 CG2 VAL A 23 -0.579 -5.392 -1.194 1.00 0.00 C ATOM 0 H VAL A 23 0.632 -3.858 0.336 1.00 0.00 H new ATOM 0 HA VAL A 23 1.186 -2.646 -2.386 1.00 0.00 H new ATOM 0 HB VAL A 23 -0.468 -4.436 -3.122 1.00 0.00 H new ATOM 0 HG11 VAL A 23 1.174 -6.305 -3.058 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.972 -4.758 -3.426 1.00 0.00 H new ATOM 0 HG13 VAL A 23 2.088 -5.452 -1.791 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.837 -6.368 -1.604 1.00 0.00 H new ATOM 0 HG22 VAL A 23 0.054 -5.523 -0.317 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -1.490 -4.866 -0.908 1.00 0.00 H new ATOM 315 N CYS A 24 -1.036 -1.469 -2.375 1.00 0.00 N ATOM 316 CA CYS A 24 -2.251 -0.614 -2.193 1.00 0.00 C ATOM 317 C CYS A 24 -3.525 -1.452 -2.362 1.00 0.00 C ATOM 318 O CYS A 24 -3.651 -2.226 -3.293 1.00 0.00 O ATOM 319 CB CYS A 24 -2.161 0.459 -3.278 1.00 0.00 C ATOM 320 SG CYS A 24 -1.136 1.826 -2.682 1.00 0.00 S ATOM 0 H CYS A 24 -0.517 -1.309 -3.238 1.00 0.00 H new ATOM 0 HA CYS A 24 -2.294 -0.174 -1.197 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.733 0.038 -4.188 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -3.158 0.820 -3.532 1.00 0.00 H new ATOM 325 N SER A 25 -4.465 -1.303 -1.461 1.00 0.00 N ATOM 326 CA SER A 25 -5.735 -2.089 -1.550 1.00 0.00 C ATOM 327 C SER A 25 -6.789 -1.331 -2.370 1.00 0.00 C ATOM 328 O SER A 25 -6.610 -0.178 -2.718 1.00 0.00 O ATOM 329 CB SER A 25 -6.200 -2.249 -0.101 1.00 0.00 C ATOM 330 OG SER A 25 -7.160 -3.295 -0.027 1.00 0.00 O ATOM 0 H SER A 25 -4.407 -0.668 -0.665 1.00 0.00 H new ATOM 0 HA SER A 25 -5.587 -3.048 -2.046 1.00 0.00 H new ATOM 0 HB2 SER A 25 -5.350 -2.474 0.543 1.00 0.00 H new ATOM 0 HB3 SER A 25 -6.634 -1.316 0.259 1.00 0.00 H new ATOM 0 HG SER A 25 -7.458 -3.400 0.901 1.00 0.00 H new ATOM 336 N ARG A 26 -7.889 -1.977 -2.672 1.00 0.00 N ATOM 337 CA ARG A 26 -8.969 -1.308 -3.462 1.00 0.00 C ATOM 338 C ARG A 26 -10.106 -0.876 -2.528 1.00 0.00 C ATOM 339 O ARG A 26 -10.563 0.251 -2.576 1.00 0.00 O ATOM 340 CB ARG A 26 -9.459 -2.369 -4.454 1.00 0.00 C ATOM 341 CG ARG A 26 -8.401 -2.590 -5.541 1.00 0.00 C ATOM 342 CD ARG A 26 -8.973 -2.199 -6.908 1.00 0.00 C ATOM 343 NE ARG A 26 -8.724 -0.734 -7.027 1.00 0.00 N ATOM 344 CZ ARG A 26 -9.712 0.078 -7.297 1.00 0.00 C ATOM 345 NH1 ARG A 26 -10.052 0.301 -8.540 1.00 0.00 N ATOM 346 NH2 ARG A 26 -10.359 0.665 -6.325 1.00 0.00 N ATOM 0 H ARG A 26 -8.086 -2.941 -2.404 1.00 0.00 H new ATOM 0 HA ARG A 26 -8.615 -0.413 -3.973 1.00 0.00 H new ATOM 0 HB2 ARG A 26 -9.658 -3.305 -3.931 1.00 0.00 H new ATOM 0 HB3 ARG A 26 -10.398 -2.051 -4.907 1.00 0.00 H new ATOM 0 HG2 ARG A 26 -7.514 -1.995 -5.324 1.00 0.00 H new ATOM 0 HG3 ARG A 26 -8.090 -3.635 -5.552 1.00 0.00 H new ATOM 0 HD2 ARG A 26 -8.484 -2.749 -7.712 1.00 0.00 H new ATOM 0 HD3 ARG A 26 -10.038 -2.424 -6.969 1.00 0.00 H new ATOM 0 HE ARG A 26 -7.782 -0.365 -6.898 1.00 0.00 H new ATOM 0 HH11 ARG A 26 -9.546 -0.159 -9.297 1.00 0.00 H new ATOM 0 HH12 ARG A 26 -10.823 0.934 -8.752 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -10.093 0.489 -5.356 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -11.130 1.299 -6.535 1.00 0.00 H new ATOM 360 N LYS A 27 -10.557 -1.763 -1.673 1.00 0.00 N ATOM 361 CA LYS A 27 -11.658 -1.408 -0.723 1.00 0.00 C ATOM 362 C LYS A 27 -11.132 -0.452 0.356 1.00 0.00 C ATOM 363 O LYS A 27 -11.799 0.493 0.735 1.00 0.00 O ATOM 364 CB LYS A 27 -12.099 -2.738 -0.101 1.00 0.00 C ATOM 365 CG LYS A 27 -13.438 -2.554 0.623 1.00 0.00 C ATOM 366 CD LYS A 27 -13.243 -2.761 2.128 1.00 0.00 C ATOM 367 CE LYS A 27 -13.265 -4.260 2.449 1.00 0.00 C ATOM 368 NZ LYS A 27 -13.243 -4.342 3.937 1.00 0.00 N ATOM 0 H LYS A 27 -10.209 -2.719 -1.592 1.00 0.00 H new ATOM 0 HA LYS A 27 -12.486 -0.903 -1.220 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -12.196 -3.498 -0.876 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -11.342 -3.091 0.599 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -13.832 -1.556 0.431 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -14.170 -3.265 0.240 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -12.296 -2.325 2.445 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -14.031 -2.249 2.681 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -14.157 -4.737 2.042 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -12.405 -4.768 2.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -13.273 -5.339 4.230 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -12.372 -3.902 4.296 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -14.068 -3.842 4.324 1.00 0.00 H new ATOM 382 N HIS A 28 -9.941 -0.692 0.850 1.00 0.00 N ATOM 383 CA HIS A 28 -9.366 0.202 1.903 1.00 0.00 C ATOM 384 C HIS A 28 -8.542 1.336 1.271 1.00 0.00 C ATOM 385 O HIS A 28 -8.308 2.354 1.896 1.00 0.00 O ATOM 386 CB HIS A 28 -8.473 -0.705 2.752 1.00 0.00 C ATOM 387 CG HIS A 28 -9.324 -1.479 3.719 1.00 0.00 C ATOM 388 ND1 HIS A 28 -9.740 -0.943 4.927 1.00 0.00 N ATOM 389 CD2 HIS A 28 -9.850 -2.745 3.668 1.00 0.00 C ATOM 390 CE1 HIS A 28 -10.483 -1.876 5.549 1.00 0.00 C ATOM 391 NE2 HIS A 28 -10.583 -2.994 4.825 1.00 0.00 N ATOM 0 H HIS A 28 -9.343 -1.469 0.569 1.00 0.00 H new ATOM 0 HA HIS A 28 -10.145 0.682 2.496 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -7.917 -1.389 2.111 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -7.739 -0.108 3.293 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -9.523 -0.011 5.280 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -9.716 -3.442 2.854 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -10.943 -1.738 6.516 1.00 0.00 H new ATOM 399 N ARG A 29 -8.101 1.170 0.040 1.00 0.00 N ATOM 400 CA ARG A 29 -7.291 2.237 -0.638 1.00 0.00 C ATOM 401 C ARG A 29 -6.090 2.642 0.232 1.00 0.00 C ATOM 402 O ARG A 29 -5.822 3.813 0.435 1.00 0.00 O ATOM 403 CB ARG A 29 -8.255 3.415 -0.828 1.00 0.00 C ATOM 404 CG ARG A 29 -7.755 4.312 -1.965 1.00 0.00 C ATOM 405 CD ARG A 29 -7.489 5.723 -1.430 1.00 0.00 C ATOM 406 NE ARG A 29 -7.180 6.546 -2.636 1.00 0.00 N ATOM 407 CZ ARG A 29 -7.014 7.837 -2.520 1.00 0.00 C ATOM 408 NH1 ARG A 29 -8.055 8.627 -2.453 1.00 0.00 N ATOM 409 NH2 ARG A 29 -5.807 8.338 -2.471 1.00 0.00 N ATOM 0 H ARG A 29 -8.269 0.337 -0.524 1.00 0.00 H new ATOM 0 HA ARG A 29 -6.880 1.896 -1.588 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.255 3.046 -1.056 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -8.330 3.989 0.095 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -6.843 3.897 -2.394 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -8.495 4.349 -2.764 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -8.357 6.113 -0.899 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -6.657 5.727 -0.726 1.00 0.00 H new ATOM 0 HE ARG A 29 -7.098 6.101 -3.550 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -8.996 8.235 -2.491 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -7.926 9.635 -2.362 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -4.996 7.721 -2.523 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -5.676 9.346 -2.380 1.00 0.00 H new ATOM 423 N TRP A 30 -5.366 1.677 0.743 1.00 0.00 N ATOM 424 CA TRP A 30 -4.179 1.995 1.597 1.00 0.00 C ATOM 425 C TRP A 30 -3.109 0.899 1.475 1.00 0.00 C ATOM 426 O TRP A 30 -3.276 -0.066 0.753 1.00 0.00 O ATOM 427 CB TRP A 30 -4.724 2.105 3.036 1.00 0.00 C ATOM 428 CG TRP A 30 -5.093 0.760 3.608 1.00 0.00 C ATOM 429 CD1 TRP A 30 -5.252 -0.393 2.909 1.00 0.00 C ATOM 430 CD2 TRP A 30 -5.359 0.423 5.002 1.00 0.00 C ATOM 431 NE1 TRP A 30 -5.590 -1.407 3.785 1.00 0.00 N ATOM 432 CE2 TRP A 30 -5.670 -0.954 5.085 1.00 0.00 C ATOM 433 CE3 TRP A 30 -5.358 1.175 6.190 1.00 0.00 C ATOM 434 CZ2 TRP A 30 -5.969 -1.564 6.304 1.00 0.00 C ATOM 435 CZ3 TRP A 30 -5.660 0.565 7.419 1.00 0.00 C ATOM 436 CH2 TRP A 30 -5.964 -0.802 7.475 1.00 0.00 C ATOM 0 H TRP A 30 -5.545 0.682 0.606 1.00 0.00 H new ATOM 0 HA TRP A 30 -3.691 2.921 1.291 1.00 0.00 H new ATOM 0 HB2 TRP A 30 -3.974 2.575 3.672 1.00 0.00 H new ATOM 0 HB3 TRP A 30 -5.600 2.754 3.043 1.00 0.00 H new ATOM 0 HD1 TRP A 30 -5.133 -0.500 1.841 1.00 0.00 H new ATOM 0 HE1 TRP A 30 -5.760 -2.373 3.504 1.00 0.00 H new ATOM 0 HE3 TRP A 30 -5.123 2.229 6.158 1.00 0.00 H new ATOM 0 HZ2 TRP A 30 -6.203 -2.618 6.342 1.00 0.00 H new ATOM 0 HZ3 TRP A 30 -5.658 1.152 8.325 1.00 0.00 H new ATOM 0 HH2 TRP A 30 -6.194 -1.266 8.423 1.00 0.00 H new ATOM 447 N CYS A 31 -2.011 1.043 2.172 1.00 0.00 N ATOM 448 CA CYS A 31 -0.934 0.011 2.090 1.00 0.00 C ATOM 449 C CYS A 31 -1.333 -1.234 2.888 1.00 0.00 C ATOM 450 O CYS A 31 -1.689 -1.153 4.050 1.00 0.00 O ATOM 451 CB CYS A 31 0.308 0.664 2.702 1.00 0.00 C ATOM 452 SG CYS A 31 0.929 1.954 1.592 1.00 0.00 S ATOM 0 H CYS A 31 -1.814 1.828 2.793 1.00 0.00 H new ATOM 0 HA CYS A 31 -0.755 -0.309 1.064 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.064 1.093 3.674 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.080 -0.087 2.870 1.00 0.00 H new ATOM 457 N LYS A 32 -1.277 -2.383 2.268 1.00 0.00 N ATOM 458 CA LYS A 32 -1.648 -3.647 2.970 1.00 0.00 C ATOM 459 C LYS A 32 -0.462 -4.617 2.954 1.00 0.00 C ATOM 460 O LYS A 32 0.206 -4.775 1.950 1.00 0.00 O ATOM 461 CB LYS A 32 -2.823 -4.212 2.168 1.00 0.00 C ATOM 462 CG LYS A 32 -3.436 -5.400 2.914 1.00 0.00 C ATOM 463 CD LYS A 32 -3.964 -6.420 1.901 1.00 0.00 C ATOM 464 CE LYS A 32 -3.642 -7.839 2.381 1.00 0.00 C ATOM 465 NZ LYS A 32 -3.235 -8.582 1.154 1.00 0.00 N ATOM 0 H LYS A 32 -0.988 -2.501 1.297 1.00 0.00 H new ATOM 0 HA LYS A 32 -1.913 -3.485 4.015 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -3.576 -3.439 2.015 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -2.484 -4.526 1.181 1.00 0.00 H new ATOM 0 HG2 LYS A 32 -2.689 -5.864 3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 32 -4.246 -5.060 3.559 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -5.041 -6.302 1.780 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -3.512 -6.245 0.925 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -2.842 -7.833 3.121 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -4.509 -8.302 2.853 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.999 -9.563 1.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -4.018 -8.578 0.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.403 -8.123 0.730 1.00 0.00 H new ATOM 479 N TYR A 33 -0.195 -5.266 4.059 1.00 0.00 N ATOM 480 CA TYR A 33 0.952 -6.224 4.108 1.00 0.00 C ATOM 481 C TYR A 33 0.631 -7.481 3.294 1.00 0.00 C ATOM 482 O TYR A 33 -0.436 -8.054 3.411 1.00 0.00 O ATOM 483 CB TYR A 33 1.130 -6.571 5.588 1.00 0.00 C ATOM 484 CG TYR A 33 2.595 -6.798 5.876 1.00 0.00 C ATOM 485 CD1 TYR A 33 3.213 -7.987 5.469 1.00 0.00 C ATOM 486 CD2 TYR A 33 3.336 -5.819 6.548 1.00 0.00 C ATOM 487 CE1 TYR A 33 4.571 -8.196 5.734 1.00 0.00 C ATOM 488 CE2 TYR A 33 4.694 -6.028 6.814 1.00 0.00 C ATOM 489 CZ TYR A 33 5.312 -7.217 6.407 1.00 0.00 C ATOM 490 OH TYR A 33 6.652 -7.422 6.667 1.00 0.00 O ATOM 0 H TYR A 33 -0.721 -5.174 4.928 1.00 0.00 H new ATOM 0 HA TYR A 33 1.860 -5.795 3.683 1.00 0.00 H new ATOM 0 HB2 TYR A 33 0.746 -5.763 6.211 1.00 0.00 H new ATOM 0 HB3 TYR A 33 0.557 -7.464 5.835 1.00 0.00 H new ATOM 0 HD1 TYR A 33 2.641 -8.743 4.951 1.00 0.00 H new ATOM 0 HD2 TYR A 33 2.860 -4.902 6.861 1.00 0.00 H new ATOM 0 HE1 TYR A 33 5.048 -9.113 5.419 1.00 0.00 H new ATOM 0 HE2 TYR A 33 5.265 -5.273 7.333 1.00 0.00 H new ATOM 0 HH TYR A 33 7.016 -6.645 7.140 1.00 0.00 H new ATOM 500 N GLU A 34 1.552 -7.908 2.467 1.00 0.00 N ATOM 501 CA GLU A 34 1.314 -9.126 1.636 1.00 0.00 C ATOM 502 C GLU A 34 1.831 -10.370 2.366 1.00 0.00 C ATOM 503 O GLU A 34 3.023 -10.551 2.535 1.00 0.00 O ATOM 504 CB GLU A 34 2.099 -8.887 0.343 1.00 0.00 C ATOM 505 CG GLU A 34 1.388 -9.577 -0.824 1.00 0.00 C ATOM 506 CD GLU A 34 2.424 -10.061 -1.840 1.00 0.00 C ATOM 507 OE1 GLU A 34 2.772 -9.287 -2.717 1.00 0.00 O ATOM 508 OE2 GLU A 34 2.853 -11.198 -1.724 1.00 0.00 O ATOM 0 H GLU A 34 2.460 -7.464 2.332 1.00 0.00 H new ATOM 0 HA GLU A 34 0.255 -9.293 1.438 1.00 0.00 H new ATOM 0 HB2 GLU A 34 2.184 -7.818 0.149 1.00 0.00 H new ATOM 0 HB3 GLU A 34 3.113 -9.274 0.444 1.00 0.00 H new ATOM 0 HG2 GLU A 34 0.801 -10.419 -0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 34 0.692 -8.886 -1.300 1.00 0.00 H new ATOM 515 N ILE A 35 0.940 -11.225 2.802 1.00 0.00 N ATOM 516 CA ILE A 35 1.368 -12.463 3.526 1.00 0.00 C ATOM 517 C ILE A 35 0.942 -13.710 2.737 1.00 0.00 C ATOM 518 O ILE A 35 -0.271 -13.786 2.613 1.00 0.00 O ATOM 519 CB ILE A 35 0.650 -12.401 4.882 1.00 0.00 C ATOM 520 CG1 ILE A 35 1.171 -11.201 5.684 1.00 0.00 C ATOM 521 CG2 ILE A 35 0.916 -13.688 5.669 1.00 0.00 C ATOM 522 CD1 ILE A 35 0.020 -10.231 5.963 1.00 0.00 C ATOM 0 H ILE A 35 -0.068 -11.119 2.688 1.00 0.00 H new ATOM 0 HA ILE A 35 2.450 -12.521 3.646 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.422 -12.293 4.714 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.609 -11.541 6.622 1.00 0.00 H new ATOM 0 HG13 ILE A 35 1.960 -10.694 5.128 1.00 0.00 H new ATOM 0 HG21 ILE A 35 0.404 -13.639 6.630 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.545 -14.543 5.104 1.00 0.00 H new ATOM 0 HG23 ILE A 35 1.988 -13.799 5.834 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.392 -9.379 6.533 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.398 -9.881 5.019 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.754 -10.741 6.536 1.00 0.00 H new HETATM 534 N NH2 A 36 1.664 -13.744 1.638 1.00 0.00 N TER 537 NH2 A 36