USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 231 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 52 ASN : amide:sc= 0.0024 K(o=0.31,f=-0.57) USER MOD Set 1.2: A 53 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.232) USER MOD Set 1.3: A 64 THR OG1 : rot 57:sc= 0.303 USER MOD Single : A 42 ASN : amide:sc= 0 X(o=0,f=-0.053) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 CYS SG : rot 180:sc= 0 USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 48 ASN : amide:sc= -0.349 X(o=-0.35,f=-0.002) USER MOD Single : A 51 HIS : no HD1:sc=-0.00462 X(o=-0.0046,f=-0.15) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD Single : A 63 ASN :FLIP amide:sc= -0.135 F(o=-0.79,f=-0.13) USER MOD ----------------------------------------------------------------- ATOM 1 N ILE A 38 1.235 0.151 0.111 1.00 73.13 N ATOM 2 CA ILE A 38 1.966 0.024 -1.144 1.00 3.34 C ATOM 3 C ILE A 38 2.769 -1.272 -1.184 1.00 15.13 C ATOM 4 O ILE A 38 2.423 -2.205 -1.907 1.00 70.52 O ATOM 5 CB ILE A 38 2.921 1.213 -1.361 1.00 23.12 C ATOM 6 CG1 ILE A 38 2.141 2.529 -1.361 1.00 30.05 C ATOM 7 CG2 ILE A 38 3.688 1.045 -2.664 1.00 55.34 C ATOM 8 CD1 ILE A 38 3.024 3.755 -1.284 1.00 32.12 C ATOM 0 HA ILE A 38 1.224 0.013 -1.942 1.00 3.34 H new ATOM 0 HB ILE A 38 3.638 1.238 -0.541 1.00 23.12 H new ATOM 0 HG12 ILE A 38 1.536 2.583 -2.266 1.00 30.05 H new ATOM 0 HG13 ILE A 38 1.452 2.534 -0.516 1.00 30.05 H new ATOM 0 HG21 ILE A 38 4.359 1.893 -2.803 1.00 55.34 H new ATOM 0 HG22 ILE A 38 4.270 0.124 -2.627 1.00 55.34 H new ATOM 0 HG23 ILE A 38 2.986 0.997 -3.496 1.00 55.34 H new ATOM 0 HD11 ILE A 38 2.404 4.651 -1.288 1.00 32.12 H new ATOM 0 HD12 ILE A 38 3.610 3.724 -0.366 1.00 32.12 H new ATOM 0 HD13 ILE A 38 3.695 3.774 -2.143 1.00 32.12 H new ATOM 20 N ALA A 39 3.841 -1.322 -0.400 1.00 34.31 N ATOM 21 CA ALA A 39 4.690 -2.505 -0.343 1.00 20.44 C ATOM 22 C ALA A 39 3.875 -3.751 -0.014 1.00 74.41 C ATOM 23 O ALA A 39 4.163 -4.841 -0.509 1.00 73.43 O ATOM 24 CB ALA A 39 5.797 -2.311 0.683 1.00 30.11 C ATOM 0 H ALA A 39 4.142 -0.557 0.204 1.00 34.31 H new ATOM 0 HA ALA A 39 5.140 -2.646 -1.326 1.00 20.44 H new ATOM 0 HB1 ALA A 39 6.424 -3.202 0.715 1.00 30.11 H new ATOM 0 HB2 ALA A 39 6.405 -1.450 0.404 1.00 30.11 H new ATOM 0 HB3 ALA A 39 5.357 -2.141 1.666 1.00 30.11 H new ATOM 30 N ILE A 40 2.857 -3.583 0.824 1.00 41.03 N ATOM 31 CA ILE A 40 2.000 -4.695 1.217 1.00 3.53 C ATOM 32 C ILE A 40 1.098 -5.128 0.067 1.00 42.43 C ATOM 33 O ILE A 40 1.075 -6.300 -0.312 1.00 5.52 O ATOM 34 CB ILE A 40 1.126 -4.329 2.431 1.00 54.30 C ATOM 35 CG1 ILE A 40 1.995 -4.146 3.677 1.00 54.41 C ATOM 36 CG2 ILE A 40 0.072 -5.400 2.666 1.00 34.34 C ATOM 37 CD1 ILE A 40 2.696 -2.806 3.733 1.00 35.33 C ATOM 0 H ILE A 40 2.606 -2.688 1.244 1.00 41.03 H new ATOM 0 HA ILE A 40 2.658 -5.520 1.489 1.00 3.53 H new ATOM 0 HB ILE A 40 0.619 -3.387 2.224 1.00 54.30 H new ATOM 0 HG12 ILE A 40 1.372 -4.259 4.564 1.00 54.41 H new ATOM 0 HG13 ILE A 40 2.742 -4.939 3.709 1.00 54.41 H new ATOM 0 HG21 ILE A 40 -0.538 -5.127 3.527 1.00 34.34 H new ATOM 0 HG22 ILE A 40 -0.563 -5.485 1.784 1.00 34.34 H new ATOM 0 HG23 ILE A 40 0.560 -6.356 2.855 1.00 34.34 H new ATOM 0 HD11 ILE A 40 3.294 -2.746 4.642 1.00 35.33 H new ATOM 0 HD12 ILE A 40 3.345 -2.698 2.864 1.00 35.33 H new ATOM 0 HD13 ILE A 40 1.954 -2.007 3.733 1.00 35.33 H new ATOM 49 N LEU A 41 0.357 -4.175 -0.487 1.00 50.44 N ATOM 50 CA LEU A 41 -0.547 -4.456 -1.598 1.00 24.35 C ATOM 51 C LEU A 41 0.218 -5.014 -2.794 1.00 31.44 C ATOM 52 O LEU A 41 -0.342 -5.735 -3.619 1.00 24.33 O ATOM 53 CB LEU A 41 -1.297 -3.187 -2.005 1.00 33.24 C ATOM 54 CG LEU A 41 -2.547 -2.856 -1.189 1.00 35.01 C ATOM 55 CD1 LEU A 41 -3.569 -3.978 -1.298 1.00 43.42 C ATOM 56 CD2 LEU A 41 -2.183 -2.604 0.267 1.00 51.00 C ATOM 0 H LEU A 41 0.364 -3.201 -0.185 1.00 50.44 H new ATOM 0 HA LEU A 41 -1.267 -5.205 -1.268 1.00 24.35 H new ATOM 0 HB2 LEU A 41 -0.609 -2.344 -1.936 1.00 33.24 H new ATOM 0 HB3 LEU A 41 -1.585 -3.279 -3.052 1.00 33.24 H new ATOM 0 HG LEU A 41 -2.991 -1.947 -1.594 1.00 35.01 H new ATOM 0 HD11 LEU A 41 -4.452 -3.725 -0.711 1.00 43.42 H new ATOM 0 HD12 LEU A 41 -3.853 -4.111 -2.342 1.00 43.42 H new ATOM 0 HD13 LEU A 41 -3.135 -4.904 -0.920 1.00 43.42 H new ATOM 0 HD21 LEU A 41 -3.085 -2.370 0.832 1.00 51.00 H new ATOM 0 HD22 LEU A 41 -1.714 -3.495 0.684 1.00 51.00 H new ATOM 0 HD23 LEU A 41 -1.489 -1.766 0.329 1.00 51.00 H new ATOM 68 N ASN A 42 1.501 -4.677 -2.879 1.00 74.32 N ATOM 69 CA ASN A 42 2.343 -5.146 -3.974 1.00 32.24 C ATOM 70 C ASN A 42 2.610 -6.643 -3.852 1.00 33.43 C ATOM 71 O ASN A 42 2.294 -7.418 -4.756 1.00 11.55 O ATOM 72 CB ASN A 42 3.667 -4.380 -3.990 1.00 23.42 C ATOM 73 CG ASN A 42 4.494 -4.681 -5.225 1.00 60.30 C ATOM 74 OD1 ASN A 42 5.253 -5.650 -5.257 1.00 3.14 O ATOM 75 ND2 ASN A 42 4.350 -3.850 -6.250 1.00 51.42 N ATOM 0 H ASN A 42 1.980 -4.081 -2.203 1.00 74.32 H new ATOM 0 HA ASN A 42 1.814 -4.965 -4.910 1.00 32.24 H new ATOM 0 HB2 ASN A 42 3.465 -3.310 -3.943 1.00 23.42 H new ATOM 0 HB3 ASN A 42 4.242 -4.635 -3.100 1.00 23.42 H new ATOM 0 HD21 ASN A 42 4.880 -4.002 -7.108 1.00 51.42 H new ATOM 0 HD22 ASN A 42 3.709 -3.059 -6.179 1.00 51.42 H new ATOM 82 N LYS A 43 3.193 -7.045 -2.727 1.00 72.24 N ATOM 83 CA LYS A 43 3.501 -8.449 -2.484 1.00 61.43 C ATOM 84 C LYS A 43 2.236 -9.300 -2.531 1.00 61.34 C ATOM 85 O LYS A 43 2.249 -10.422 -3.040 1.00 73.01 O ATOM 86 CB LYS A 43 4.189 -8.614 -1.127 1.00 62.22 C ATOM 87 CG LYS A 43 3.413 -8.003 0.026 1.00 2.34 C ATOM 88 CD LYS A 43 4.135 -8.197 1.349 1.00 30.33 C ATOM 89 CE LYS A 43 5.428 -7.398 1.402 1.00 60.15 C ATOM 90 NZ LYS A 43 5.881 -7.166 2.801 1.00 35.12 N ATOM 0 H LYS A 43 3.462 -6.417 -1.969 1.00 72.24 H new ATOM 0 HA LYS A 43 4.175 -8.788 -3.270 1.00 61.43 H new ATOM 0 HB2 LYS A 43 4.338 -9.676 -0.931 1.00 62.22 H new ATOM 0 HB3 LYS A 43 5.177 -8.156 -1.172 1.00 62.22 H new ATOM 0 HG2 LYS A 43 3.266 -6.939 -0.157 1.00 2.34 H new ATOM 0 HG3 LYS A 43 2.423 -8.457 0.081 1.00 2.34 H new ATOM 0 HD2 LYS A 43 3.484 -7.892 2.168 1.00 30.33 H new ATOM 0 HD3 LYS A 43 4.354 -9.255 1.493 1.00 30.33 H new ATOM 0 HE2 LYS A 43 6.205 -7.929 0.852 1.00 60.15 H new ATOM 0 HE3 LYS A 43 5.283 -6.439 0.904 1.00 60.15 H new ATOM 0 HZ1 LYS A 43 6.765 -6.618 2.793 1.00 35.12 H new ATOM 0 HZ2 LYS A 43 5.151 -6.637 3.319 1.00 35.12 H new ATOM 0 HZ3 LYS A 43 6.044 -8.080 3.269 1.00 35.12 H new ATOM 104 N LEU A 44 1.145 -8.760 -2.000 1.00 22.14 N ATOM 105 CA LEU A 44 -0.129 -9.469 -1.982 1.00 74.55 C ATOM 106 C LEU A 44 -0.541 -9.885 -3.391 1.00 44.55 C ATOM 107 O LEU A 44 -0.625 -11.074 -3.699 1.00 63.12 O ATOM 108 CB LEU A 44 -1.216 -8.591 -1.360 1.00 30.23 C ATOM 109 CG LEU A 44 -1.597 -8.917 0.085 1.00 63.51 C ATOM 110 CD1 LEU A 44 -0.367 -8.894 0.979 1.00 21.02 C ATOM 111 CD2 LEU A 44 -2.647 -7.941 0.593 1.00 1.43 C ATOM 0 H LEU A 44 1.117 -7.833 -1.576 1.00 22.14 H new ATOM 0 HA LEU A 44 -0.007 -10.368 -1.378 1.00 74.55 H new ATOM 0 HB2 LEU A 44 -0.885 -7.553 -1.402 1.00 30.23 H new ATOM 0 HB3 LEU A 44 -2.112 -8.665 -1.976 1.00 30.23 H new ATOM 0 HG LEU A 44 -2.021 -9.921 0.111 1.00 63.51 H new ATOM 0 HD11 LEU A 44 -0.657 -9.128 2.003 1.00 21.02 H new ATOM 0 HD12 LEU A 44 0.352 -9.634 0.627 1.00 21.02 H new ATOM 0 HD13 LEU A 44 0.087 -7.903 0.948 1.00 21.02 H new ATOM 0 HD21 LEU A 44 -2.906 -8.188 1.623 1.00 1.43 H new ATOM 0 HD22 LEU A 44 -2.251 -6.926 0.552 1.00 1.43 H new ATOM 0 HD23 LEU A 44 -3.538 -8.008 -0.031 1.00 1.43 H new ATOM 123 N CYS A 45 -0.793 -8.897 -4.243 1.00 75.12 N ATOM 124 CA CYS A 45 -1.194 -9.160 -5.621 1.00 15.41 C ATOM 125 C CYS A 45 -0.138 -9.986 -6.347 1.00 2.04 C ATOM 126 O CYS A 45 -0.462 -10.928 -7.069 1.00 42.34 O ATOM 127 CB CYS A 45 -1.430 -7.844 -6.365 1.00 33.33 C ATOM 128 SG CYS A 45 -2.218 -8.041 -7.980 1.00 41.14 S ATOM 0 H CYS A 45 -0.727 -7.908 -4.004 1.00 75.12 H new ATOM 0 HA CYS A 45 -2.123 -9.730 -5.600 1.00 15.41 H new ATOM 0 HB2 CYS A 45 -2.050 -7.195 -5.747 1.00 33.33 H new ATOM 0 HB3 CYS A 45 -0.474 -7.338 -6.498 1.00 33.33 H new ATOM 0 HG CYS A 45 -2.377 -6.874 -8.530 1.00 41.14 H new ATOM 134 N GLU A 46 1.126 -9.625 -6.150 1.00 24.23 N ATOM 135 CA GLU A 46 2.230 -10.333 -6.788 1.00 43.41 C ATOM 136 C GLU A 46 2.162 -11.828 -6.492 1.00 1.02 C ATOM 137 O GLU A 46 2.641 -12.649 -7.274 1.00 75.33 O ATOM 138 CB GLU A 46 3.570 -9.768 -6.312 1.00 44.22 C ATOM 139 CG GLU A 46 4.775 -10.461 -6.926 1.00 23.15 C ATOM 140 CD GLU A 46 4.794 -10.368 -8.439 1.00 31.41 C ATOM 141 OE1 GLU A 46 5.091 -11.390 -9.093 1.00 4.32 O ATOM 142 OE2 GLU A 46 4.510 -9.274 -8.969 1.00 45.32 O ATOM 0 H GLU A 46 1.411 -8.847 -5.554 1.00 24.23 H new ATOM 0 HA GLU A 46 2.145 -10.190 -7.865 1.00 43.41 H new ATOM 0 HB2 GLU A 46 3.612 -8.705 -6.551 1.00 44.22 H new ATOM 0 HB3 GLU A 46 3.626 -9.854 -5.227 1.00 44.22 H new ATOM 0 HG2 GLU A 46 5.687 -10.017 -6.527 1.00 23.15 H new ATOM 0 HG3 GLU A 46 4.776 -11.510 -6.630 1.00 23.15 H new ATOM 149 N TYR A 47 1.565 -12.173 -5.357 1.00 32.33 N ATOM 150 CA TYR A 47 1.436 -13.569 -4.955 1.00 3.14 C ATOM 151 C TYR A 47 0.101 -14.147 -5.413 1.00 32.04 C ATOM 152 O TYR A 47 -0.015 -15.345 -5.669 1.00 5.33 O ATOM 153 CB TYR A 47 1.567 -13.698 -3.436 1.00 74.00 C ATOM 154 CG TYR A 47 2.990 -13.895 -2.965 1.00 12.30 C ATOM 155 CD1 TYR A 47 4.028 -13.138 -3.494 1.00 1.42 C ATOM 156 CD2 TYR A 47 3.297 -14.838 -1.992 1.00 74.02 C ATOM 157 CE1 TYR A 47 5.330 -13.314 -3.067 1.00 62.21 C ATOM 158 CE2 TYR A 47 4.595 -15.020 -1.558 1.00 64.44 C ATOM 159 CZ TYR A 47 5.609 -14.256 -2.099 1.00 34.40 C ATOM 160 OH TYR A 47 6.904 -14.436 -1.671 1.00 31.04 O ATOM 0 H TYR A 47 1.163 -11.506 -4.699 1.00 32.33 H new ATOM 0 HA TYR A 47 2.238 -14.134 -5.431 1.00 3.14 H new ATOM 0 HB2 TYR A 47 1.159 -12.803 -2.967 1.00 74.00 H new ATOM 0 HB3 TYR A 47 0.962 -14.539 -3.098 1.00 74.00 H new ATOM 0 HD1 TYR A 47 3.813 -12.399 -4.252 1.00 1.42 H new ATOM 0 HD2 TYR A 47 2.506 -15.439 -1.568 1.00 74.02 H new ATOM 0 HE1 TYR A 47 6.125 -12.717 -3.489 1.00 62.21 H new ATOM 0 HE2 TYR A 47 4.816 -15.756 -0.799 1.00 64.44 H new ATOM 0 HH TYR A 47 6.928 -15.136 -0.986 1.00 31.04 H new ATOM 170 N ASN A 48 -0.906 -13.285 -5.514 1.00 31.33 N ATOM 171 CA ASN A 48 -2.235 -13.709 -5.941 1.00 44.20 C ATOM 172 C ASN A 48 -2.380 -13.599 -7.456 1.00 25.32 C ATOM 173 O ASN A 48 -3.470 -13.772 -8.000 1.00 52.31 O ATOM 174 CB ASN A 48 -3.308 -12.864 -5.252 1.00 51.33 C ATOM 175 CG ASN A 48 -3.295 -13.029 -3.745 1.00 1.31 C ATOM 176 OD1 ASN A 48 -3.314 -12.047 -3.002 1.00 31.43 O ATOM 177 ND2 ASN A 48 -3.262 -14.275 -3.286 1.00 42.55 N ATOM 0 H ASN A 48 -0.827 -12.290 -5.306 1.00 31.33 H new ATOM 0 HA ASN A 48 -2.366 -14.753 -5.656 1.00 44.20 H new ATOM 0 HB2 ASN A 48 -3.155 -11.814 -5.501 1.00 51.33 H new ATOM 0 HB3 ASN A 48 -4.289 -13.143 -5.637 1.00 51.33 H new ATOM 0 HD21 ASN A 48 -3.251 -14.448 -2.281 1.00 42.55 H new ATOM 0 HD22 ASN A 48 -3.247 -15.059 -3.939 1.00 42.55 H new ATOM 184 N VAL A 49 -1.271 -13.312 -8.132 1.00 15.04 N ATOM 185 CA VAL A 49 -1.274 -13.181 -9.584 1.00 21.13 C ATOM 186 C VAL A 49 -0.398 -14.247 -10.233 1.00 53.11 C ATOM 187 O VAL A 49 -0.649 -14.668 -11.363 1.00 22.05 O ATOM 188 CB VAL A 49 -0.780 -11.790 -10.023 1.00 15.43 C ATOM 189 CG1 VAL A 49 0.685 -11.604 -9.662 1.00 25.34 C ATOM 190 CG2 VAL A 49 -0.999 -11.594 -11.515 1.00 54.52 C ATOM 0 H VAL A 49 -0.360 -13.166 -7.697 1.00 15.04 H new ATOM 0 HA VAL A 49 -2.305 -13.312 -9.912 1.00 21.13 H new ATOM 0 HB VAL A 49 -1.358 -11.034 -9.491 1.00 15.43 H new ATOM 0 HG11 VAL A 49 1.015 -10.615 -9.980 1.00 25.34 H new ATOM 0 HG12 VAL A 49 0.809 -11.698 -8.583 1.00 25.34 H new ATOM 0 HG13 VAL A 49 1.283 -12.365 -10.163 1.00 25.34 H new ATOM 0 HG21 VAL A 49 -0.644 -10.606 -11.808 1.00 54.52 H new ATOM 0 HG22 VAL A 49 -0.448 -12.356 -12.067 1.00 54.52 H new ATOM 0 HG23 VAL A 49 -2.062 -11.680 -11.741 1.00 54.52 H new ATOM 200 N PHE A 50 0.630 -14.680 -9.512 1.00 2.15 N ATOM 201 CA PHE A 50 1.545 -15.697 -10.017 1.00 75.23 C ATOM 202 C PHE A 50 1.623 -16.883 -9.060 1.00 12.42 C ATOM 203 O PHE A 50 1.736 -18.033 -9.485 1.00 41.44 O ATOM 204 CB PHE A 50 2.939 -15.102 -10.225 1.00 73.12 C ATOM 205 CG PHE A 50 3.724 -15.781 -11.311 1.00 4.24 C ATOM 206 CD1 PHE A 50 3.292 -15.740 -12.626 1.00 72.22 C ATOM 207 CD2 PHE A 50 4.895 -16.460 -11.015 1.00 44.00 C ATOM 208 CE1 PHE A 50 4.013 -16.363 -13.628 1.00 34.45 C ATOM 209 CE2 PHE A 50 5.621 -17.085 -12.012 1.00 54.41 C ATOM 210 CZ PHE A 50 5.178 -17.037 -13.320 1.00 21.34 C ATOM 0 H PHE A 50 0.851 -14.342 -8.575 1.00 2.15 H new ATOM 0 HA PHE A 50 1.162 -16.050 -10.974 1.00 75.23 H new ATOM 0 HB2 PHE A 50 2.841 -14.043 -10.466 1.00 73.12 H new ATOM 0 HB3 PHE A 50 3.496 -15.166 -9.290 1.00 73.12 H new ATOM 0 HD1 PHE A 50 2.381 -15.215 -12.872 1.00 72.22 H new ATOM 0 HD2 PHE A 50 5.245 -16.502 -9.994 1.00 44.00 H new ATOM 0 HE1 PHE A 50 3.665 -16.322 -14.650 1.00 34.45 H new ATOM 0 HE2 PHE A 50 6.533 -17.610 -11.769 1.00 54.41 H new ATOM 0 HZ PHE A 50 5.742 -17.526 -14.100 1.00 21.34 H new ATOM 220 N HIS A 51 1.562 -16.594 -7.764 1.00 2.34 N ATOM 221 CA HIS A 51 1.626 -17.635 -6.744 1.00 61.24 C ATOM 222 C HIS A 51 0.226 -18.059 -6.312 1.00 13.43 C ATOM 223 O HIS A 51 -0.005 -18.374 -5.145 1.00 40.32 O ATOM 224 CB HIS A 51 2.420 -17.145 -5.533 1.00 64.04 C ATOM 225 CG HIS A 51 3.112 -18.244 -4.786 1.00 13.50 C ATOM 226 ND1 HIS A 51 4.027 -19.092 -5.372 1.00 4.14 N ATOM 227 CD2 HIS A 51 3.018 -18.629 -3.492 1.00 32.11 C ATOM 228 CE1 HIS A 51 4.466 -19.953 -4.471 1.00 13.14 C ATOM 229 NE2 HIS A 51 3.869 -19.693 -3.321 1.00 71.23 N ATOM 0 H HIS A 51 1.468 -15.648 -7.395 1.00 2.34 H new ATOM 0 HA HIS A 51 2.132 -18.499 -7.174 1.00 61.24 H new ATOM 0 HB2 HIS A 51 3.162 -16.419 -5.865 1.00 64.04 H new ATOM 0 HB3 HIS A 51 1.746 -16.623 -4.854 1.00 64.04 H new ATOM 0 HD2 HIS A 51 2.391 -18.183 -2.735 1.00 32.11 H new ATOM 0 HE1 HIS A 51 5.189 -20.736 -4.645 1.00 13.14 H new ATOM 0 HE2 HIS A 51 4.016 -20.200 -2.448 1.00 71.23 H new ATOM 237 N ASN A 52 -0.706 -18.062 -7.260 1.00 23.41 N ATOM 238 CA ASN A 52 -2.084 -18.446 -6.976 1.00 41.30 C ATOM 239 C ASN A 52 -2.719 -19.126 -8.185 1.00 14.41 C ATOM 240 O ASN A 52 -2.242 -18.987 -9.311 1.00 71.44 O ATOM 241 CB ASN A 52 -2.905 -17.218 -6.577 1.00 41.33 C ATOM 242 CG ASN A 52 -4.324 -17.575 -6.179 1.00 24.34 C ATOM 243 OD1 ASN A 52 -4.546 -18.494 -5.390 1.00 3.13 O ATOM 244 ND2 ASN A 52 -5.292 -16.849 -6.724 1.00 52.12 N ATOM 0 H ASN A 52 -0.532 -17.803 -8.231 1.00 23.41 H new ATOM 0 HA ASN A 52 -2.075 -19.154 -6.147 1.00 41.30 H new ATOM 0 HB2 ASN A 52 -2.414 -16.711 -5.746 1.00 41.33 H new ATOM 0 HB3 ASN A 52 -2.930 -16.515 -7.410 1.00 41.33 H new ATOM 0 HD21 ASN A 52 -6.266 -17.043 -6.494 1.00 52.12 H new ATOM 0 HD22 ASN A 52 -5.062 -16.097 -7.373 1.00 52.12 H new ATOM 251 N LYS A 53 -3.800 -19.860 -7.943 1.00 61.24 N ATOM 252 CA LYS A 53 -4.504 -20.561 -9.011 1.00 43.20 C ATOM 253 C LYS A 53 -6.010 -20.345 -8.903 1.00 42.42 C ATOM 254 O LYS A 53 -6.471 -19.468 -8.172 1.00 13.21 O ATOM 255 CB LYS A 53 -4.188 -22.057 -8.962 1.00 22.44 C ATOM 256 CG LYS A 53 -4.869 -22.785 -7.816 1.00 34.40 C ATOM 257 CD LYS A 53 -3.866 -23.534 -6.955 1.00 4.52 C ATOM 258 CE LYS A 53 -3.262 -22.630 -5.890 1.00 62.34 C ATOM 259 NZ LYS A 53 -2.350 -23.378 -4.981 1.00 2.41 N ATOM 0 H LYS A 53 -4.208 -19.985 -7.016 1.00 61.24 H new ATOM 0 HA LYS A 53 -4.164 -20.155 -9.964 1.00 43.20 H new ATOM 0 HB2 LYS A 53 -4.491 -22.515 -9.904 1.00 22.44 H new ATOM 0 HB3 LYS A 53 -3.110 -22.189 -8.876 1.00 22.44 H new ATOM 0 HG2 LYS A 53 -5.414 -22.068 -7.201 1.00 34.40 H new ATOM 0 HG3 LYS A 53 -5.603 -23.486 -8.214 1.00 34.40 H new ATOM 0 HD2 LYS A 53 -4.356 -24.383 -6.478 1.00 4.52 H new ATOM 0 HD3 LYS A 53 -3.073 -23.937 -7.585 1.00 4.52 H new ATOM 0 HE2 LYS A 53 -2.713 -21.820 -6.370 1.00 62.34 H new ATOM 0 HE3 LYS A 53 -4.061 -22.172 -5.307 1.00 62.34 H new ATOM 0 HZ1 LYS A 53 -1.794 -22.705 -4.416 1.00 2.41 H new ATOM 0 HZ2 LYS A 53 -2.911 -23.982 -4.346 1.00 2.41 H new ATOM 0 HZ3 LYS A 53 -1.708 -23.971 -5.545 1.00 2.41 H new ATOM 273 N THR A 54 -6.773 -21.150 -9.635 1.00 62.44 N ATOM 274 CA THR A 54 -8.226 -21.047 -9.622 1.00 35.43 C ATOM 275 C THR A 54 -8.683 -19.657 -10.047 1.00 11.51 C ATOM 276 O THR A 54 -9.201 -18.887 -9.237 1.00 24.44 O ATOM 277 CB THR A 54 -8.799 -21.359 -8.226 1.00 4.32 C ATOM 278 OG1 THR A 54 -8.322 -22.631 -7.773 1.00 44.15 O ATOM 279 CG2 THR A 54 -10.320 -21.362 -8.253 1.00 24.11 C ATOM 0 H THR A 54 -6.408 -21.881 -10.245 1.00 62.44 H new ATOM 0 HA THR A 54 -8.601 -21.783 -10.334 1.00 35.43 H new ATOM 0 HB THR A 54 -8.465 -20.581 -7.539 1.00 4.32 H new ATOM 0 HG1 THR A 54 -8.689 -22.821 -6.885 1.00 44.15 H new ATOM 0 HG21 THR A 54 -10.701 -21.585 -7.256 1.00 24.11 H new ATOM 0 HG22 THR A 54 -10.680 -20.383 -8.569 1.00 24.11 H new ATOM 0 HG23 THR A 54 -10.670 -22.121 -8.953 1.00 24.11 H new ATOM 287 N PHE A 55 -8.489 -19.339 -11.323 1.00 32.53 N ATOM 288 CA PHE A 55 -8.881 -18.040 -11.856 1.00 13.03 C ATOM 289 C PHE A 55 -10.379 -18.001 -12.146 1.00 43.41 C ATOM 290 O PHE A 55 -10.932 -18.930 -12.733 1.00 43.12 O ATOM 291 CB PHE A 55 -8.095 -17.730 -13.131 1.00 4.41 C ATOM 292 CG PHE A 55 -6.758 -17.096 -12.871 1.00 63.33 C ATOM 293 CD1 PHE A 55 -6.235 -16.165 -13.753 1.00 44.43 C ATOM 294 CD2 PHE A 55 -6.024 -17.433 -11.745 1.00 63.13 C ATOM 295 CE1 PHE A 55 -5.005 -15.580 -13.517 1.00 43.43 C ATOM 296 CE2 PHE A 55 -4.794 -16.851 -11.504 1.00 24.22 C ATOM 297 CZ PHE A 55 -4.283 -15.924 -12.391 1.00 61.34 C ATOM 0 H PHE A 55 -8.062 -19.964 -12.007 1.00 32.53 H new ATOM 0 HA PHE A 55 -8.654 -17.283 -11.105 1.00 13.03 H new ATOM 0 HB2 PHE A 55 -7.948 -18.653 -13.691 1.00 4.41 H new ATOM 0 HB3 PHE A 55 -8.687 -17.066 -13.761 1.00 4.41 H new ATOM 0 HD1 PHE A 55 -6.795 -15.893 -14.636 1.00 44.43 H new ATOM 0 HD2 PHE A 55 -6.417 -18.158 -11.048 1.00 63.13 H new ATOM 0 HE1 PHE A 55 -4.609 -14.855 -14.212 1.00 43.43 H new ATOM 0 HE2 PHE A 55 -4.232 -17.121 -10.622 1.00 24.22 H new ATOM 0 HZ PHE A 55 -3.321 -15.469 -12.205 1.00 61.34 H new ATOM 307 N GLU A 56 -11.028 -16.918 -11.730 1.00 10.14 N ATOM 308 CA GLU A 56 -12.462 -16.758 -11.944 1.00 25.12 C ATOM 309 C GLU A 56 -12.813 -15.296 -12.206 1.00 62.55 C ATOM 310 O GLU A 56 -11.936 -14.432 -12.240 1.00 52.24 O ATOM 311 CB GLU A 56 -13.241 -17.271 -10.731 1.00 72.44 C ATOM 312 CG GLU A 56 -13.006 -18.743 -10.435 1.00 2.11 C ATOM 313 CD GLU A 56 -13.659 -19.655 -11.455 1.00 62.31 C ATOM 314 OE1 GLU A 56 -13.347 -20.864 -11.456 1.00 64.24 O ATOM 315 OE2 GLU A 56 -14.483 -19.159 -12.252 1.00 65.31 O ATOM 0 H GLU A 56 -10.584 -16.139 -11.243 1.00 10.14 H new ATOM 0 HA GLU A 56 -12.740 -17.343 -12.820 1.00 25.12 H new ATOM 0 HB2 GLU A 56 -12.962 -16.684 -9.856 1.00 72.44 H new ATOM 0 HB3 GLU A 56 -14.306 -17.108 -10.898 1.00 72.44 H new ATOM 0 HG2 GLU A 56 -11.934 -18.938 -10.412 1.00 2.11 H new ATOM 0 HG3 GLU A 56 -13.394 -18.977 -9.443 1.00 2.11 H new ATOM 322 N LEU A 57 -14.100 -15.028 -12.392 1.00 54.04 N ATOM 323 CA LEU A 57 -14.569 -13.671 -12.653 1.00 32.31 C ATOM 324 C LEU A 57 -13.810 -12.660 -11.800 1.00 41.34 C ATOM 325 O LEU A 57 -13.182 -13.002 -10.798 1.00 74.41 O ATOM 326 CB LEU A 57 -16.070 -13.567 -12.374 1.00 4.35 C ATOM 327 CG LEU A 57 -16.598 -14.417 -11.218 1.00 31.30 C ATOM 328 CD1 LEU A 57 -17.493 -13.588 -10.310 1.00 43.31 C ATOM 329 CD2 LEU A 57 -17.350 -15.629 -11.748 1.00 73.14 C ATOM 0 H LEU A 57 -14.838 -15.732 -12.367 1.00 54.04 H new ATOM 0 HA LEU A 57 -14.384 -13.444 -13.703 1.00 32.31 H new ATOM 0 HB2 LEU A 57 -16.310 -12.523 -12.170 1.00 4.35 H new ATOM 0 HB3 LEU A 57 -16.608 -13.847 -13.280 1.00 4.35 H new ATOM 0 HG LEU A 57 -15.748 -14.768 -10.633 1.00 31.30 H new ATOM 0 HD11 LEU A 57 -17.859 -14.210 -9.493 1.00 43.31 H new ATOM 0 HD12 LEU A 57 -16.924 -12.752 -9.903 1.00 43.31 H new ATOM 0 HD13 LEU A 57 -18.338 -13.206 -10.882 1.00 43.31 H new ATOM 0 HD21 LEU A 57 -17.719 -16.223 -10.912 1.00 73.14 H new ATOM 0 HD22 LEU A 57 -18.191 -15.298 -12.357 1.00 73.14 H new ATOM 0 HD23 LEU A 57 -16.679 -16.236 -12.356 1.00 73.14 H new ATOM 341 N PRO A 58 -13.869 -11.382 -12.205 1.00 25.21 N ATOM 342 CA PRO A 58 -13.194 -10.294 -11.491 1.00 14.04 C ATOM 343 C PRO A 58 -13.840 -9.999 -10.141 1.00 52.22 C ATOM 344 O PRO A 58 -13.741 -8.885 -9.626 1.00 35.24 O ATOM 345 CB PRO A 58 -13.355 -9.098 -12.433 1.00 65.40 C ATOM 346 CG PRO A 58 -14.574 -9.407 -13.232 1.00 45.51 C ATOM 347 CD PRO A 58 -14.598 -10.902 -13.390 1.00 41.35 C ATOM 0 HA PRO A 58 -12.156 -10.538 -11.263 1.00 14.04 H new ATOM 0 HB2 PRO A 58 -13.472 -8.168 -11.876 1.00 65.40 H new ATOM 0 HB3 PRO A 58 -12.481 -8.978 -13.074 1.00 65.40 H new ATOM 0 HG2 PRO A 58 -15.472 -9.054 -12.726 1.00 45.51 H new ATOM 0 HG3 PRO A 58 -14.540 -8.913 -14.203 1.00 45.51 H new ATOM 0 HD2 PRO A 58 -15.617 -11.287 -13.418 1.00 41.35 H new ATOM 0 HD3 PRO A 58 -14.113 -11.216 -14.314 1.00 41.35 H new ATOM 355 N ARG A 59 -14.501 -11.003 -9.574 1.00 65.11 N ATOM 356 CA ARG A 59 -15.163 -10.850 -8.284 1.00 71.25 C ATOM 357 C ARG A 59 -15.203 -12.178 -7.533 1.00 10.41 C ATOM 358 O ARG A 59 -16.276 -12.714 -7.258 1.00 24.42 O ATOM 359 CB ARG A 59 -16.584 -10.318 -8.477 1.00 74.12 C ATOM 360 CG ARG A 59 -17.222 -9.807 -7.196 1.00 12.51 C ATOM 361 CD ARG A 59 -16.938 -8.328 -6.984 1.00 5.12 C ATOM 362 NE ARG A 59 -17.553 -7.822 -5.760 1.00 75.00 N ATOM 363 CZ ARG A 59 -17.214 -6.673 -5.187 1.00 41.42 C ATOM 364 NH1 ARG A 59 -16.269 -5.914 -5.725 1.00 2.11 N ATOM 365 NH2 ARG A 59 -17.820 -6.280 -4.074 1.00 54.13 N ATOM 0 H ARG A 59 -14.592 -11.931 -9.988 1.00 65.11 H new ATOM 0 HA ARG A 59 -14.592 -10.135 -7.692 1.00 71.25 H new ATOM 0 HB2 ARG A 59 -16.565 -9.512 -9.210 1.00 74.12 H new ATOM 0 HB3 ARG A 59 -17.207 -11.111 -8.892 1.00 74.12 H new ATOM 0 HG2 ARG A 59 -18.299 -9.970 -7.234 1.00 12.51 H new ATOM 0 HG3 ARG A 59 -16.844 -10.377 -6.347 1.00 12.51 H new ATOM 0 HD2 ARG A 59 -15.861 -8.168 -6.941 1.00 5.12 H new ATOM 0 HD3 ARG A 59 -17.310 -7.762 -7.838 1.00 5.12 H new ATOM 0 HE ARG A 59 -18.284 -8.382 -5.321 1.00 75.00 H new ATOM 0 HH11 ARG A 59 -15.801 -6.212 -6.581 1.00 2.11 H new ATOM 0 HH12 ARG A 59 -16.010 -5.032 -5.283 1.00 2.11 H new ATOM 0 HH21 ARG A 59 -18.548 -6.861 -3.657 1.00 54.13 H new ATOM 0 HH22 ARG A 59 -17.558 -5.397 -3.635 1.00 54.13 H new ATOM 379 N ALA A 60 -14.027 -12.701 -7.205 1.00 25.34 N ATOM 380 CA ALA A 60 -13.927 -13.964 -6.484 1.00 60.40 C ATOM 381 C ALA A 60 -12.487 -14.466 -6.452 1.00 74.54 C ATOM 382 O ALA A 60 -11.754 -14.217 -5.496 1.00 30.15 O ATOM 383 CB ALA A 60 -14.838 -15.006 -7.117 1.00 25.20 C ATOM 0 H ALA A 60 -13.130 -12.270 -7.427 1.00 25.34 H new ATOM 0 HA ALA A 60 -14.247 -13.794 -5.456 1.00 60.40 H new ATOM 0 HB1 ALA A 60 -14.754 -15.944 -6.569 1.00 25.20 H new ATOM 0 HB2 ALA A 60 -15.870 -14.657 -7.082 1.00 25.20 H new ATOM 0 HB3 ALA A 60 -14.544 -15.164 -8.155 1.00 25.20 H new ATOM 389 N ARG A 61 -12.090 -15.175 -7.504 1.00 24.32 N ATOM 390 CA ARG A 61 -10.738 -15.714 -7.595 1.00 20.01 C ATOM 391 C ARG A 61 -10.332 -16.389 -6.288 1.00 14.32 C ATOM 392 O ARG A 61 -9.792 -15.747 -5.387 1.00 44.22 O ATOM 393 CB ARG A 61 -9.745 -14.602 -7.937 1.00 2.12 C ATOM 394 CG ARG A 61 -10.078 -13.861 -9.222 1.00 32.34 C ATOM 395 CD ARG A 61 -8.820 -13.456 -9.973 1.00 51.14 C ATOM 396 NE ARG A 61 -8.822 -13.947 -11.349 1.00 13.31 N ATOM 397 CZ ARG A 61 -8.185 -13.343 -12.346 1.00 1.23 C ATOM 398 NH1 ARG A 61 -7.497 -12.232 -12.121 1.00 14.42 N ATOM 399 NH2 ARG A 61 -8.234 -13.851 -13.571 1.00 1.34 N ATOM 0 H ARG A 61 -12.685 -15.389 -8.304 1.00 24.32 H new ATOM 0 HA ARG A 61 -10.724 -16.461 -8.389 1.00 20.01 H new ATOM 0 HB2 ARG A 61 -9.714 -13.888 -7.114 1.00 2.12 H new ATOM 0 HB3 ARG A 61 -8.747 -15.032 -8.024 1.00 2.12 H new ATOM 0 HG2 ARG A 61 -10.695 -14.494 -9.859 1.00 32.34 H new ATOM 0 HG3 ARG A 61 -10.666 -12.973 -8.989 1.00 32.34 H new ATOM 0 HD2 ARG A 61 -8.734 -12.369 -9.976 1.00 51.14 H new ATOM 0 HD3 ARG A 61 -7.945 -13.844 -9.451 1.00 51.14 H new ATOM 0 HE ARG A 61 -9.341 -14.800 -11.555 1.00 13.31 H new ATOM 0 HH11 ARG A 61 -7.456 -11.839 -11.181 1.00 14.42 H new ATOM 0 HH12 ARG A 61 -7.009 -11.770 -12.888 1.00 14.42 H new ATOM 0 HH21 ARG A 61 -8.761 -14.706 -13.748 1.00 1.34 H new ATOM 0 HH22 ARG A 61 -7.744 -13.386 -14.336 1.00 1.34 H new ATOM 413 N VAL A 62 -10.598 -17.688 -6.191 1.00 2.30 N ATOM 414 CA VAL A 62 -10.260 -18.450 -4.995 1.00 13.12 C ATOM 415 C VAL A 62 -8.778 -18.321 -4.661 1.00 73.11 C ATOM 416 O VAL A 62 -7.920 -18.502 -5.523 1.00 64.41 O ATOM 417 CB VAL A 62 -10.610 -19.941 -5.162 1.00 0.52 C ATOM 418 CG1 VAL A 62 -10.415 -20.685 -3.850 1.00 34.12 C ATOM 419 CG2 VAL A 62 -12.036 -20.099 -5.668 1.00 64.42 C ATOM 0 H VAL A 62 -11.047 -18.234 -6.926 1.00 2.30 H new ATOM 0 HA VAL A 62 -10.850 -18.035 -4.178 1.00 13.12 H new ATOM 0 HB VAL A 62 -9.936 -20.375 -5.901 1.00 0.52 H new ATOM 0 HG11 VAL A 62 -10.667 -21.737 -3.987 1.00 34.12 H new ATOM 0 HG12 VAL A 62 -9.375 -20.599 -3.534 1.00 34.12 H new ATOM 0 HG13 VAL A 62 -11.063 -20.253 -3.087 1.00 34.12 H new ATOM 0 HG21 VAL A 62 -12.267 -21.158 -5.780 1.00 64.42 H new ATOM 0 HG22 VAL A 62 -12.727 -19.651 -4.954 1.00 64.42 H new ATOM 0 HG23 VAL A 62 -12.137 -19.601 -6.632 1.00 64.42 H new ATOM 429 N ASN A 63 -8.486 -18.007 -3.403 1.00 63.12 N ATOM 430 CA ASN A 63 -7.106 -17.854 -2.955 1.00 15.13 C ATOM 431 C ASN A 63 -6.526 -19.194 -2.512 1.00 14.32 C ATOM 432 O ASN A 63 -7.208 -20.219 -2.541 1.00 52.20 O ATOM 433 CB ASN A 63 -7.031 -16.848 -1.805 1.00 10.44 C ATOM 434 CG ASN A 63 -8.070 -17.115 -0.733 1.00 72.31 C ATOM 435 OD1 ASN A 63 -9.256 -16.543 -0.904 1.00 33.21 O flip ATOM 436 ND2 ASN A 63 -7.809 -17.828 0.236 1.00 35.35 N flip ATOM 0 H ASN A 63 -9.185 -17.854 -2.676 1.00 63.12 H new ATOM 0 HA ASN A 63 -6.517 -17.483 -3.793 1.00 15.13 H new ATOM 0 HB2 ASN A 63 -6.037 -16.883 -1.360 1.00 10.44 H new ATOM 0 HB3 ASN A 63 -7.169 -15.841 -2.198 1.00 10.44 H new ATOM 0 HD21 ASN A 63 -6.883 -18.247 0.326 1.00 35.35 H new ATOM 0 HD22 ASN A 63 -8.518 -18.000 0.949 1.00 35.35 H new ATOM 443 N THR A 64 -5.262 -19.178 -2.101 1.00 32.34 N ATOM 444 CA THR A 64 -4.590 -20.391 -1.652 1.00 45.20 C ATOM 445 C THR A 64 -4.411 -20.393 -0.138 1.00 52.41 C ATOM 446 O THR A 64 -4.977 -21.232 0.563 1.00 64.41 O ATOM 447 CB THR A 64 -3.211 -20.548 -2.320 1.00 65.21 C ATOM 448 OG1 THR A 64 -3.346 -20.485 -3.744 1.00 71.42 O ATOM 449 CG2 THR A 64 -2.565 -21.868 -1.925 1.00 12.12 C ATOM 0 H THR A 64 -4.683 -18.339 -2.070 1.00 32.34 H new ATOM 0 HA THR A 64 -5.224 -21.229 -1.941 1.00 45.20 H new ATOM 0 HB THR A 64 -2.573 -19.733 -1.980 1.00 65.21 H new ATOM 0 HG1 THR A 64 -3.771 -19.639 -3.995 1.00 71.42 H new ATOM 0 HG21 THR A 64 -1.592 -21.956 -2.409 1.00 12.12 H new ATOM 0 HG22 THR A 64 -2.436 -21.901 -0.843 1.00 12.12 H new ATOM 0 HG23 THR A 64 -3.203 -22.694 -2.240 1.00 12.12 H new TER 457 THR A 64