USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 370 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 33 GLN : amide:sc= -6.17! C(o=-11!,f=-13!) USER MOD Set 1.2: A 52 SER OG : rot 70:sc= -5.29! USER MOD Set 2.1: A 49 ASN : amide:sc= -1.29! C(o=-1.3!,f=-9!) USER MOD Set 2.2: A 51 ASN : amide:sc= 0 K(o=-1.3,f=-0.35) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -7.26! K(o=-7.3!,f=-2.1) USER MOD Single : A 18 LYS NZ :NH3+ -161:sc= -0.174 (180deg=-0.991) USER MOD Single : A 19 THR OG1 : rot 180:sc= -0.12 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 132:sc= -0.176 (180deg=-1.08) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= -0.641 K(o=-0.64,f=-0.04) USER MOD Single : A 34 ASN : amide:sc= -1.19! C(o=-1.2!,f=-5.2!) USER MOD Single : A 48 TYR OH : rot 130:sc= -0.014 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 54 N TRP A 4 2.889 -0.599 4.628 1.00 0.00 N ATOM 55 CA TRP A 4 1.505 -0.631 4.076 1.00 0.00 C ATOM 56 C TRP A 4 1.422 0.364 2.917 1.00 0.00 C ATOM 57 O TRP A 4 2.287 1.201 2.751 1.00 0.00 O ATOM 58 CB TRP A 4 0.505 -0.251 5.172 1.00 0.00 C ATOM 59 CG TRP A 4 0.586 -1.257 6.275 1.00 0.00 C ATOM 60 CD1 TRP A 4 1.620 -1.372 7.140 1.00 0.00 C ATOM 61 CD2 TRP A 4 -0.374 -2.290 6.643 1.00 0.00 C ATOM 62 NE1 TRP A 4 1.358 -2.409 8.018 1.00 0.00 N ATOM 63 CE2 TRP A 4 0.143 -3.008 7.756 1.00 0.00 C ATOM 64 CE3 TRP A 4 -1.634 -2.674 6.127 1.00 0.00 C ATOM 65 CZ2 TRP A 4 -0.564 -4.070 8.336 1.00 0.00 C ATOM 66 CZ3 TRP A 4 -2.348 -3.743 6.709 1.00 0.00 C ATOM 67 CH2 TRP A 4 -1.814 -4.439 7.812 1.00 0.00 C ATOM 0 HA TRP A 4 1.264 -1.632 3.719 1.00 0.00 H new ATOM 0 HB2 TRP A 4 0.726 0.745 5.554 1.00 0.00 H new ATOM 0 HB3 TRP A 4 -0.506 -0.219 4.765 1.00 0.00 H new ATOM 0 HD1 TRP A 4 2.506 -0.755 7.144 1.00 0.00 H new ATOM 0 HE1 TRP A 4 1.987 -2.696 8.768 1.00 0.00 H new ATOM 0 HE3 TRP A 4 -2.052 -2.146 5.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 4 -0.150 -4.601 9.180 1.00 0.00 H new ATOM 0 HZ3 TRP A 4 -3.309 -4.029 6.307 1.00 0.00 H new ATOM 0 HH2 TRP A 4 -2.365 -5.256 8.254 1.00 0.00 H new ATOM 78 N VAL A 5 0.401 0.270 2.101 1.00 0.00 N ATOM 79 CA VAL A 5 0.274 1.201 0.933 1.00 0.00 C ATOM 80 C VAL A 5 -1.165 1.713 0.827 1.00 0.00 C ATOM 81 O VAL A 5 -2.085 1.128 1.364 1.00 0.00 O ATOM 82 CB VAL A 5 0.646 0.446 -0.344 1.00 0.00 C ATOM 83 CG1 VAL A 5 0.576 1.397 -1.537 1.00 0.00 C ATOM 84 CG2 VAL A 5 2.068 -0.105 -0.217 1.00 0.00 C ATOM 0 H VAL A 5 -0.352 -0.412 2.192 1.00 0.00 H new ATOM 0 HA VAL A 5 0.941 2.052 1.069 1.00 0.00 H new ATOM 0 HB VAL A 5 -0.052 -0.378 -0.493 1.00 0.00 H new ATOM 0 HG11 VAL A 5 0.841 0.859 -2.447 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -0.436 1.790 -1.630 1.00 0.00 H new ATOM 0 HG13 VAL A 5 1.273 2.221 -1.387 1.00 0.00 H new ATOM 0 HG21 VAL A 5 2.332 -0.643 -1.127 1.00 0.00 H new ATOM 0 HG22 VAL A 5 2.765 0.719 -0.067 1.00 0.00 H new ATOM 0 HG23 VAL A 5 2.120 -0.784 0.634 1.00 0.00 H new ATOM 94 N SER A 6 -1.362 2.813 0.136 1.00 0.00 N ATOM 95 CA SER A 6 -2.734 3.394 -0.021 1.00 0.00 C ATOM 96 C SER A 6 -3.239 3.135 -1.458 1.00 0.00 C ATOM 97 O SER A 6 -2.436 3.002 -2.361 1.00 0.00 O ATOM 98 CB SER A 6 -2.647 4.906 0.228 1.00 0.00 C ATOM 99 OG SER A 6 -2.638 5.149 1.629 1.00 0.00 O ATOM 0 H SER A 6 -0.622 3.338 -0.330 1.00 0.00 H new ATOM 0 HA SER A 6 -3.424 2.935 0.687 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.744 5.311 -0.229 1.00 0.00 H new ATOM 0 HB3 SER A 6 -3.494 5.412 -0.236 1.00 0.00 H new ATOM 0 HG SER A 6 -2.581 6.113 1.793 1.00 0.00 H new ATOM 105 N PRO A 7 -4.550 3.077 -1.651 1.00 0.00 N ATOM 106 CA PRO A 7 -5.120 2.845 -2.996 1.00 0.00 C ATOM 107 C PRO A 7 -4.568 3.869 -4.000 1.00 0.00 C ATOM 108 O PRO A 7 -4.222 3.532 -5.115 1.00 0.00 O ATOM 109 CB PRO A 7 -6.651 3.005 -2.816 1.00 0.00 C ATOM 110 CG PRO A 7 -6.920 3.263 -1.304 1.00 0.00 C ATOM 111 CD PRO A 7 -5.557 3.230 -0.575 1.00 0.00 C ATOM 0 HA PRO A 7 -4.862 1.862 -3.391 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -7.023 3.834 -3.418 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.172 2.108 -3.151 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.408 4.227 -1.161 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.589 2.504 -0.899 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.391 4.145 -0.007 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -5.508 2.402 0.132 1.00 0.00 H new ATOM 119 N LYS A 8 -4.494 5.114 -3.617 1.00 0.00 N ATOM 120 CA LYS A 8 -3.980 6.152 -4.557 1.00 0.00 C ATOM 121 C LYS A 8 -2.563 5.789 -5.007 1.00 0.00 C ATOM 122 O LYS A 8 -2.126 6.168 -6.075 1.00 0.00 O ATOM 123 CB LYS A 8 -3.963 7.514 -3.854 1.00 0.00 C ATOM 124 CG LYS A 8 -2.909 7.511 -2.744 1.00 0.00 C ATOM 125 CD LYS A 8 -3.145 8.697 -1.806 1.00 0.00 C ATOM 126 CE LYS A 8 -2.134 8.651 -0.658 1.00 0.00 C ATOM 127 NZ LYS A 8 -2.305 9.854 0.204 1.00 0.00 N ATOM 0 H LYS A 8 -4.766 5.458 -2.696 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.631 6.201 -5.430 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -3.744 8.303 -4.574 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -4.946 7.729 -3.434 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.959 6.577 -2.185 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.911 7.570 -3.177 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -3.045 9.633 -2.355 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -4.161 8.665 -1.411 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.278 7.745 -0.069 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.119 8.616 -1.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -1.618 9.823 0.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -2.147 10.712 -0.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.270 9.868 0.593 1.00 0.00 H new ATOM 141 N GLU A 9 -1.840 5.055 -4.204 1.00 0.00 N ATOM 142 CA GLU A 9 -0.452 4.671 -4.593 1.00 0.00 C ATOM 143 C GLU A 9 -0.498 3.419 -5.475 1.00 0.00 C ATOM 144 O GLU A 9 0.385 3.178 -6.272 1.00 0.00 O ATOM 145 CB GLU A 9 0.368 4.377 -3.336 1.00 0.00 C ATOM 146 CG GLU A 9 0.702 5.691 -2.625 1.00 0.00 C ATOM 147 CD GLU A 9 1.500 5.396 -1.354 1.00 0.00 C ATOM 148 OE1 GLU A 9 2.629 4.952 -1.477 1.00 0.00 O ATOM 149 OE2 GLU A 9 0.968 5.621 -0.279 1.00 0.00 O ATOM 0 H GLU A 9 -2.150 4.705 -3.297 1.00 0.00 H new ATOM 0 HA GLU A 9 0.010 5.490 -5.145 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.192 3.722 -2.668 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.285 3.852 -3.602 1.00 0.00 H new ATOM 0 HG2 GLU A 9 1.278 6.338 -3.286 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -0.215 6.225 -2.376 1.00 0.00 H new ATOM 156 N LEU A 10 -1.524 2.623 -5.338 1.00 0.00 N ATOM 157 CA LEU A 10 -1.631 1.387 -6.170 1.00 0.00 C ATOM 158 C LEU A 10 -2.217 1.749 -7.537 1.00 0.00 C ATOM 159 O LEU A 10 -2.048 1.034 -8.505 1.00 0.00 O ATOM 160 CB LEU A 10 -2.558 0.385 -5.475 1.00 0.00 C ATOM 161 CG LEU A 10 -1.958 -0.054 -4.132 1.00 0.00 C ATOM 162 CD1 LEU A 10 -3.002 -0.863 -3.356 1.00 0.00 C ATOM 163 CD2 LEU A 10 -0.705 -0.921 -4.360 1.00 0.00 C ATOM 0 H LEU A 10 -2.294 2.774 -4.686 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.643 0.945 -6.297 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.537 0.837 -5.313 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.710 -0.484 -6.115 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.673 0.832 -3.564 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.582 -1.178 -2.401 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.883 -0.246 -3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.285 -1.742 -3.935 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.292 -1.224 -3.398 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.975 -1.807 -4.934 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.040 -0.346 -4.910 1.00 0.00 H new ATOM 175 N ALA A 11 -2.918 2.846 -7.611 1.00 0.00 N ATOM 176 CA ALA A 11 -3.534 3.275 -8.903 1.00 0.00 C ATOM 177 C ALA A 11 -2.458 3.584 -9.959 1.00 0.00 C ATOM 178 O ALA A 11 -2.671 4.404 -10.831 1.00 0.00 O ATOM 179 CB ALA A 11 -4.383 4.525 -8.658 1.00 0.00 C ATOM 0 H ALA A 11 -3.093 3.472 -6.825 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.154 2.462 -9.280 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.837 4.846 -9.596 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.166 4.297 -7.935 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -3.751 5.323 -8.269 1.00 0.00 H new ATOM 185 N ASN A 12 -1.306 2.958 -9.901 1.00 0.00 N ATOM 186 CA ASN A 12 -0.247 3.257 -10.920 1.00 0.00 C ATOM 187 C ASN A 12 0.591 2.008 -11.221 1.00 0.00 C ATOM 188 O ASN A 12 1.423 2.020 -12.107 1.00 0.00 O ATOM 189 CB ASN A 12 0.666 4.367 -10.391 1.00 0.00 C ATOM 190 CG ASN A 12 1.059 4.065 -8.944 1.00 0.00 C ATOM 191 OD1 ASN A 12 1.268 4.968 -8.158 1.00 0.00 O ATOM 192 ND2 ASN A 12 1.169 2.825 -8.556 1.00 0.00 N ATOM 0 H ASN A 12 -1.054 2.260 -9.201 1.00 0.00 H new ATOM 0 HA ASN A 12 -0.732 3.578 -11.842 1.00 0.00 H new ATOM 0 HB2 ASN A 12 1.559 4.444 -11.012 1.00 0.00 H new ATOM 0 HB3 ASN A 12 0.155 5.328 -10.446 1.00 0.00 H new ATOM 0 HD21 ASN A 12 1.430 2.613 -7.593 1.00 0.00 H new ATOM 0 HD22 ASN A 12 0.994 2.067 -9.215 1.00 0.00 H new ATOM 199 N LEU A 13 0.384 0.925 -10.518 1.00 0.00 N ATOM 200 CA LEU A 13 1.181 -0.304 -10.811 1.00 0.00 C ATOM 201 C LEU A 13 0.565 -0.990 -12.049 1.00 0.00 C ATOM 202 O LEU A 13 -0.629 -0.903 -12.239 1.00 0.00 O ATOM 203 CB LEU A 13 1.120 -1.257 -9.609 1.00 0.00 C ATOM 204 CG LEU A 13 1.521 -0.519 -8.323 1.00 0.00 C ATOM 205 CD1 LEU A 13 1.616 -1.524 -7.168 1.00 0.00 C ATOM 206 CD2 LEU A 13 2.884 0.167 -8.513 1.00 0.00 C ATOM 0 H LEU A 13 -0.295 0.838 -9.762 1.00 0.00 H new ATOM 0 HA LEU A 13 2.222 -0.044 -11.001 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.112 -1.660 -9.506 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.786 -2.104 -9.773 1.00 0.00 H new ATOM 0 HG LEU A 13 0.768 0.236 -8.095 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.901 -1.002 -6.254 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.649 -2.006 -7.025 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.366 -2.279 -7.403 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.160 0.688 -7.596 1.00 0.00 H new ATOM 0 HD22 LEU A 13 3.640 -0.583 -8.746 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.820 0.883 -9.332 1.00 0.00 H new ATOM 218 N PRO A 14 1.369 -1.646 -12.869 1.00 0.00 N ATOM 219 CA PRO A 14 0.841 -2.319 -14.076 1.00 0.00 C ATOM 220 C PRO A 14 -0.197 -3.388 -13.695 1.00 0.00 C ATOM 221 O PRO A 14 -1.348 -3.316 -14.077 1.00 0.00 O ATOM 222 CB PRO A 14 2.080 -2.958 -14.751 1.00 0.00 C ATOM 223 CG PRO A 14 3.295 -2.729 -13.807 1.00 0.00 C ATOM 224 CD PRO A 14 2.833 -1.776 -12.682 1.00 0.00 C ATOM 0 HA PRO A 14 0.329 -1.625 -14.743 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.919 -4.023 -14.918 1.00 0.00 H new ATOM 0 HB3 PRO A 14 2.261 -2.506 -15.726 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.641 -3.675 -13.391 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.132 -2.297 -14.356 1.00 0.00 H new ATOM 0 HD2 PRO A 14 3.071 -2.181 -11.699 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.328 -0.808 -12.756 1.00 0.00 H new ATOM 232 N GLY A 15 0.214 -4.384 -12.962 1.00 0.00 N ATOM 233 CA GLY A 15 -0.728 -5.474 -12.566 1.00 0.00 C ATOM 234 C GLY A 15 -2.060 -4.884 -12.099 1.00 0.00 C ATOM 235 O GLY A 15 -3.117 -5.401 -12.403 1.00 0.00 O ATOM 0 H GLY A 15 1.168 -4.493 -12.617 1.00 0.00 H new ATOM 0 HA2 GLY A 15 -0.895 -6.143 -13.410 1.00 0.00 H new ATOM 0 HA3 GLY A 15 -0.288 -6.072 -11.768 1.00 0.00 H new ATOM 239 N LEU A 16 -2.020 -3.813 -11.356 1.00 0.00 N ATOM 240 CA LEU A 16 -3.286 -3.190 -10.857 1.00 0.00 C ATOM 241 C LEU A 16 -3.721 -2.079 -11.837 1.00 0.00 C ATOM 242 O LEU A 16 -2.877 -1.470 -12.459 1.00 0.00 O ATOM 243 CB LEU A 16 -3.014 -2.580 -9.476 1.00 0.00 C ATOM 244 CG LEU A 16 -2.346 -3.621 -8.567 1.00 0.00 C ATOM 245 CD1 LEU A 16 -2.004 -2.967 -7.227 1.00 0.00 C ATOM 246 CD2 LEU A 16 -3.300 -4.798 -8.329 1.00 0.00 C ATOM 0 H LEU A 16 -1.164 -3.338 -11.070 1.00 0.00 H new ATOM 0 HA LEU A 16 -4.076 -3.937 -10.785 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -2.371 -1.705 -9.575 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.948 -2.240 -9.029 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.438 -3.989 -9.045 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.529 -3.700 -6.575 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.322 -2.133 -7.393 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.917 -2.601 -6.757 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -2.818 -5.532 -7.683 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -4.211 -4.437 -7.852 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.550 -5.263 -9.283 1.00 0.00 H new ATOM 258 N PRO A 17 -5.013 -1.823 -11.959 1.00 0.00 N ATOM 259 CA PRO A 17 -5.492 -0.767 -12.871 1.00 0.00 C ATOM 260 C PRO A 17 -4.755 0.550 -12.580 1.00 0.00 C ATOM 261 O PRO A 17 -3.888 0.613 -11.732 1.00 0.00 O ATOM 262 CB PRO A 17 -7.009 -0.651 -12.589 1.00 0.00 C ATOM 263 CG PRO A 17 -7.378 -1.759 -11.558 1.00 0.00 C ATOM 264 CD PRO A 17 -6.084 -2.537 -11.227 1.00 0.00 C ATOM 0 HA PRO A 17 -5.305 -0.996 -13.920 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.252 0.336 -12.195 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.581 -0.777 -13.508 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -7.801 -1.317 -10.656 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -8.133 -2.429 -11.969 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -5.891 -2.545 -10.154 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -6.155 -3.577 -11.546 1.00 0.00 H new ATOM 272 N LYS A 18 -5.094 1.600 -13.286 1.00 0.00 N ATOM 273 CA LYS A 18 -4.421 2.918 -13.069 1.00 0.00 C ATOM 274 C LYS A 18 -5.313 3.816 -12.212 1.00 0.00 C ATOM 275 O LYS A 18 -4.915 4.889 -11.802 1.00 0.00 O ATOM 276 CB LYS A 18 -4.183 3.590 -14.423 1.00 0.00 C ATOM 277 CG LYS A 18 -3.476 2.608 -15.366 1.00 0.00 C ATOM 278 CD LYS A 18 -2.842 3.372 -16.534 1.00 0.00 C ATOM 279 CE LYS A 18 -3.934 4.031 -17.382 1.00 0.00 C ATOM 280 NZ LYS A 18 -4.987 3.029 -17.711 1.00 0.00 N ATOM 0 H LYS A 18 -5.814 1.600 -14.009 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.470 2.760 -12.561 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -5.132 3.906 -14.856 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -3.577 4.487 -14.294 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -2.709 2.056 -14.822 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.189 1.875 -15.744 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.157 4.130 -16.154 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.254 2.691 -17.149 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -4.372 4.869 -16.840 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.503 4.434 -18.298 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.542 3.363 -18.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -4.540 2.120 -17.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.616 2.904 -16.892 1.00 0.00 H new ATOM 294 N THR A 19 -6.521 3.384 -11.942 1.00 0.00 N ATOM 295 CA THR A 19 -7.464 4.199 -11.111 1.00 0.00 C ATOM 296 C THR A 19 -7.783 3.440 -9.823 1.00 0.00 C ATOM 297 O THR A 19 -8.167 2.287 -9.851 1.00 0.00 O ATOM 298 CB THR A 19 -8.756 4.429 -11.898 1.00 0.00 C ATOM 299 OG1 THR A 19 -9.576 3.273 -11.807 1.00 0.00 O ATOM 300 CG2 THR A 19 -8.418 4.705 -13.363 1.00 0.00 C ATOM 0 H THR A 19 -6.898 2.493 -12.265 1.00 0.00 H new ATOM 0 HA THR A 19 -7.008 5.158 -10.867 1.00 0.00 H new ATOM 0 HB THR A 19 -9.289 5.285 -11.483 1.00 0.00 H new ATOM 0 HG1 THR A 19 -10.405 3.419 -12.309 1.00 0.00 H new ATOM 0 HG21 THR A 19 -9.338 4.869 -13.924 1.00 0.00 H new ATOM 0 HG22 THR A 19 -7.789 5.593 -13.430 1.00 0.00 H new ATOM 0 HG23 THR A 19 -7.886 3.851 -13.781 1.00 0.00 H new ATOM 308 N SER A 20 -7.626 4.074 -8.694 1.00 0.00 N ATOM 309 CA SER A 20 -7.920 3.384 -7.407 1.00 0.00 C ATOM 310 C SER A 20 -9.323 2.779 -7.464 1.00 0.00 C ATOM 311 O SER A 20 -9.604 1.779 -6.833 1.00 0.00 O ATOM 312 CB SER A 20 -7.844 4.390 -6.259 1.00 0.00 C ATOM 313 OG SER A 20 -8.559 5.565 -6.618 1.00 0.00 O ATOM 0 H SER A 20 -7.307 5.039 -8.607 1.00 0.00 H new ATOM 0 HA SER A 20 -7.189 2.592 -7.243 1.00 0.00 H new ATOM 0 HB2 SER A 20 -8.265 3.957 -5.352 1.00 0.00 H new ATOM 0 HB3 SER A 20 -6.804 4.635 -6.042 1.00 0.00 H new ATOM 0 HG SER A 20 -8.514 6.212 -5.884 1.00 0.00 H new ATOM 319 N ALA A 21 -10.205 3.374 -8.216 1.00 0.00 N ATOM 320 CA ALA A 21 -11.588 2.829 -8.312 1.00 0.00 C ATOM 321 C ALA A 21 -11.524 1.360 -8.729 1.00 0.00 C ATOM 322 O ALA A 21 -12.286 0.537 -8.262 1.00 0.00 O ATOM 323 CB ALA A 21 -12.382 3.623 -9.351 1.00 0.00 C ATOM 0 H ALA A 21 -10.029 4.213 -8.768 1.00 0.00 H new ATOM 0 HA ALA A 21 -12.081 2.912 -7.343 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -13.393 3.223 -9.420 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -12.426 4.670 -9.053 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.893 3.542 -10.322 1.00 0.00 H new ATOM 329 N GLY A 22 -10.618 1.025 -9.605 1.00 0.00 N ATOM 330 CA GLY A 22 -10.499 -0.391 -10.051 1.00 0.00 C ATOM 331 C GLY A 22 -9.777 -1.203 -8.975 1.00 0.00 C ATOM 332 O GLY A 22 -10.085 -2.354 -8.741 1.00 0.00 O ATOM 0 H GLY A 22 -9.954 1.671 -10.032 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -11.488 -0.810 -10.236 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -9.950 -0.443 -10.991 1.00 0.00 H new ATOM 336 N VAL A 23 -8.821 -0.610 -8.314 1.00 0.00 N ATOM 337 CA VAL A 23 -8.082 -1.349 -7.252 1.00 0.00 C ATOM 338 C VAL A 23 -9.036 -1.662 -6.099 1.00 0.00 C ATOM 339 O VAL A 23 -9.258 -2.806 -5.759 1.00 0.00 O ATOM 340 CB VAL A 23 -6.929 -0.488 -6.735 1.00 0.00 C ATOM 341 CG1 VAL A 23 -6.071 -1.311 -5.772 1.00 0.00 C ATOM 342 CG2 VAL A 23 -6.070 -0.025 -7.914 1.00 0.00 C ATOM 0 H VAL A 23 -8.520 0.353 -8.463 1.00 0.00 H new ATOM 0 HA VAL A 23 -7.685 -2.277 -7.664 1.00 0.00 H new ATOM 0 HB VAL A 23 -7.330 0.381 -6.213 1.00 0.00 H new ATOM 0 HG11 VAL A 23 -5.249 -0.698 -5.403 1.00 0.00 H new ATOM 0 HG12 VAL A 23 -6.682 -1.642 -4.932 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -5.670 -2.180 -6.294 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -5.248 0.589 -7.546 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -5.669 -0.894 -8.435 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -6.681 0.560 -8.601 1.00 0.00 H new ATOM 352 N ILE A 24 -9.605 -0.655 -5.496 1.00 0.00 N ATOM 353 CA ILE A 24 -10.544 -0.898 -4.367 1.00 0.00 C ATOM 354 C ILE A 24 -11.600 -1.915 -4.804 1.00 0.00 C ATOM 355 O ILE A 24 -11.922 -2.837 -4.081 1.00 0.00 O ATOM 356 CB ILE A 24 -11.212 0.423 -3.968 1.00 0.00 C ATOM 357 CG1 ILE A 24 -10.122 1.447 -3.624 1.00 0.00 C ATOM 358 CG2 ILE A 24 -12.112 0.203 -2.746 1.00 0.00 C ATOM 359 CD1 ILE A 24 -10.756 2.779 -3.200 1.00 0.00 C ATOM 0 H ILE A 24 -9.460 0.325 -5.737 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.001 -1.293 -3.508 1.00 0.00 H new ATOM 0 HB ILE A 24 -11.820 0.790 -4.795 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -9.494 1.063 -2.820 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -9.475 1.603 -4.487 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -12.584 1.145 -2.467 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -12.881 -0.530 -2.988 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.512 -0.162 -1.913 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -9.971 3.495 -2.959 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -11.364 3.168 -4.016 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.384 2.620 -2.323 1.00 0.00 H new ATOM 371 N TYR A 25 -12.138 -1.764 -5.984 1.00 0.00 N ATOM 372 CA TYR A 25 -13.164 -2.734 -6.460 1.00 0.00 C ATOM 373 C TYR A 25 -12.541 -4.128 -6.529 1.00 0.00 C ATOM 374 O TYR A 25 -13.119 -5.103 -6.088 1.00 0.00 O ATOM 375 CB TYR A 25 -13.655 -2.323 -7.850 1.00 0.00 C ATOM 376 CG TYR A 25 -14.601 -3.374 -8.380 1.00 0.00 C ATOM 377 CD1 TYR A 25 -15.971 -3.318 -8.057 1.00 0.00 C ATOM 378 CD2 TYR A 25 -14.113 -4.414 -9.195 1.00 0.00 C ATOM 379 CE1 TYR A 25 -16.851 -4.301 -8.549 1.00 0.00 C ATOM 380 CE2 TYR A 25 -14.993 -5.396 -9.688 1.00 0.00 C ATOM 381 CZ TYR A 25 -16.363 -5.340 -9.366 1.00 0.00 C ATOM 382 OH TYR A 25 -17.226 -6.302 -9.848 1.00 0.00 O ATOM 0 H TYR A 25 -11.912 -1.013 -6.637 1.00 0.00 H new ATOM 0 HA TYR A 25 -14.008 -2.742 -5.770 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -14.158 -1.358 -7.799 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -12.809 -2.206 -8.527 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -16.346 -2.521 -7.432 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -13.063 -4.458 -9.442 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -17.901 -4.258 -8.300 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -14.618 -6.193 -10.313 1.00 0.00 H new ATOM 0 HH TYR A 25 -16.727 -6.944 -10.395 1.00 0.00 H new ATOM 392 N VAL A 26 -11.363 -4.229 -7.077 1.00 0.00 N ATOM 393 CA VAL A 26 -10.692 -5.555 -7.177 1.00 0.00 C ATOM 394 C VAL A 26 -10.258 -6.009 -5.780 1.00 0.00 C ATOM 395 O VAL A 26 -10.066 -7.183 -5.531 1.00 0.00 O ATOM 396 CB VAL A 26 -9.467 -5.437 -8.090 1.00 0.00 C ATOM 397 CG1 VAL A 26 -8.638 -6.722 -8.021 1.00 0.00 C ATOM 398 CG2 VAL A 26 -9.929 -5.210 -9.533 1.00 0.00 C ATOM 0 H VAL A 26 -10.833 -3.447 -7.462 1.00 0.00 H new ATOM 0 HA VAL A 26 -11.382 -6.287 -7.596 1.00 0.00 H new ATOM 0 HB VAL A 26 -8.855 -4.597 -7.761 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -7.769 -6.630 -8.673 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -8.307 -6.887 -6.996 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -9.247 -7.566 -8.345 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -9.059 -5.126 -10.185 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -10.543 -6.051 -9.855 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -10.514 -4.292 -9.588 1.00 0.00 H new ATOM 408 N ALA A 27 -10.104 -5.090 -4.867 1.00 0.00 N ATOM 409 CA ALA A 27 -9.687 -5.475 -3.491 1.00 0.00 C ATOM 410 C ALA A 27 -10.674 -6.504 -2.941 1.00 0.00 C ATOM 411 O ALA A 27 -10.313 -7.385 -2.187 1.00 0.00 O ATOM 412 CB ALA A 27 -9.681 -4.238 -2.589 1.00 0.00 C ATOM 0 H ALA A 27 -10.249 -4.091 -5.015 1.00 0.00 H new ATOM 0 HA ALA A 27 -8.685 -5.903 -3.518 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -9.375 -4.523 -1.582 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.982 -3.502 -2.986 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -10.682 -3.807 -2.556 1.00 0.00 H new ATOM 418 N LYS A 28 -11.918 -6.401 -3.318 1.00 0.00 N ATOM 419 CA LYS A 28 -12.928 -7.376 -2.824 1.00 0.00 C ATOM 420 C LYS A 28 -12.675 -8.735 -3.483 1.00 0.00 C ATOM 421 O LYS A 28 -12.960 -9.773 -2.921 1.00 0.00 O ATOM 422 CB LYS A 28 -14.335 -6.878 -3.176 1.00 0.00 C ATOM 423 CG LYS A 28 -14.412 -5.361 -2.973 1.00 0.00 C ATOM 424 CD LYS A 28 -13.931 -5.003 -1.564 1.00 0.00 C ATOM 425 CE LYS A 28 -14.342 -3.567 -1.232 1.00 0.00 C ATOM 426 NZ LYS A 28 -15.828 -3.464 -1.229 1.00 0.00 N ATOM 0 H LYS A 28 -12.278 -5.683 -3.947 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.848 -7.477 -1.742 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -14.572 -7.129 -4.210 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -15.075 -7.376 -2.550 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -13.798 -4.853 -3.717 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -15.436 -5.017 -3.116 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -14.359 -5.692 -0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -12.848 -5.106 -1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -13.945 -3.280 -0.258 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -13.921 -2.878 -1.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -16.140 -2.970 -0.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -16.141 -2.932 -2.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -16.242 -4.418 -1.250 1.00 0.00 H new ATOM 440 N LYS A 29 -12.133 -8.732 -4.671 1.00 0.00 N ATOM 441 CA LYS A 29 -11.854 -10.019 -5.367 1.00 0.00 C ATOM 442 C LYS A 29 -10.807 -10.803 -4.572 1.00 0.00 C ATOM 443 O LYS A 29 -10.423 -11.897 -4.935 1.00 0.00 O ATOM 444 CB LYS A 29 -11.328 -9.730 -6.778 1.00 0.00 C ATOM 445 CG LYS A 29 -11.469 -10.980 -7.650 1.00 0.00 C ATOM 446 CD LYS A 29 -11.029 -10.658 -9.079 1.00 0.00 C ATOM 447 CE LYS A 29 -11.471 -11.784 -10.016 1.00 0.00 C ATOM 448 NZ LYS A 29 -10.982 -11.503 -11.396 1.00 0.00 N ATOM 0 H LYS A 29 -11.872 -7.893 -5.189 1.00 0.00 H new ATOM 0 HA LYS A 29 -12.769 -10.607 -5.439 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -11.883 -8.902 -7.220 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -10.283 -9.424 -6.731 1.00 0.00 H new ATOM 0 HG2 LYS A 29 -10.862 -11.789 -7.245 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -12.503 -11.325 -7.646 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -11.464 -9.712 -9.400 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -9.946 -10.541 -9.120 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -11.077 -12.738 -9.666 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -12.558 -11.868 -10.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -11.282 -12.268 -12.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -11.378 -10.601 -11.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -9.944 -11.444 -11.391 1.00 0.00 H new ATOM 462 N GLN A 30 -10.345 -10.246 -3.484 1.00 0.00 N ATOM 463 CA GLN A 30 -9.324 -10.943 -2.648 1.00 0.00 C ATOM 464 C GLN A 30 -9.494 -10.501 -1.193 1.00 0.00 C ATOM 465 O GLN A 30 -9.794 -11.294 -0.324 1.00 0.00 O ATOM 466 CB GLN A 30 -7.921 -10.574 -3.137 1.00 0.00 C ATOM 467 CG GLN A 30 -7.692 -11.168 -4.529 1.00 0.00 C ATOM 468 CD GLN A 30 -6.210 -11.060 -4.892 1.00 0.00 C ATOM 469 OE1 GLN A 30 -5.435 -11.951 -4.602 1.00 0.00 O ATOM 470 NE2 GLN A 30 -5.780 -10.001 -5.519 1.00 0.00 N ATOM 0 H GLN A 30 -10.633 -9.331 -3.136 1.00 0.00 H new ATOM 0 HA GLN A 30 -9.455 -12.022 -2.725 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -7.809 -9.490 -3.170 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -7.171 -10.951 -2.441 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -8.007 -12.211 -4.547 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -8.297 -10.640 -5.266 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -6.430 -9.253 -5.762 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.794 -9.920 -5.766 1.00 0.00 H new ATOM 479 N GLY A 31 -9.317 -9.232 -0.924 1.00 0.00 N ATOM 480 CA GLY A 31 -9.483 -8.724 0.471 1.00 0.00 C ATOM 481 C GLY A 31 -8.124 -8.622 1.166 1.00 0.00 C ATOM 482 O GLY A 31 -7.962 -9.055 2.290 1.00 0.00 O ATOM 0 H GLY A 31 -9.064 -8.524 -1.613 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -9.964 -7.746 0.454 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -10.137 -9.391 1.033 1.00 0.00 H new ATOM 486 N TRP A 32 -7.146 -8.042 0.522 1.00 0.00 N ATOM 487 CA TRP A 32 -5.813 -7.911 1.175 1.00 0.00 C ATOM 488 C TRP A 32 -5.996 -7.276 2.554 1.00 0.00 C ATOM 489 O TRP A 32 -6.703 -6.299 2.702 1.00 0.00 O ATOM 490 CB TRP A 32 -4.903 -7.013 0.332 1.00 0.00 C ATOM 491 CG TRP A 32 -4.935 -7.443 -1.099 1.00 0.00 C ATOM 492 CD1 TRP A 32 -4.614 -8.679 -1.547 1.00 0.00 C ATOM 493 CD2 TRP A 32 -5.257 -6.649 -2.277 1.00 0.00 C ATOM 494 NE1 TRP A 32 -4.746 -8.705 -2.926 1.00 0.00 N ATOM 495 CE2 TRP A 32 -5.134 -7.478 -3.425 1.00 0.00 C ATOM 496 CE3 TRP A 32 -5.650 -5.304 -2.463 1.00 0.00 C ATOM 497 CZ2 TRP A 32 -5.392 -6.989 -4.714 1.00 0.00 C ATOM 498 CZ3 TRP A 32 -5.907 -4.805 -3.758 1.00 0.00 C ATOM 499 CH2 TRP A 32 -5.779 -5.647 -4.881 1.00 0.00 C ATOM 0 H TRP A 32 -7.212 -7.657 -0.420 1.00 0.00 H new ATOM 0 HA TRP A 32 -5.359 -8.898 1.269 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -5.226 -5.975 0.415 1.00 0.00 H new ATOM 0 HB3 TRP A 32 -3.882 -7.060 0.711 1.00 0.00 H new ATOM 0 HD1 TRP A 32 -4.305 -9.510 -0.930 1.00 0.00 H new ATOM 0 HE1 TRP A 32 -4.577 -9.530 -3.502 1.00 0.00 H new ATOM 0 HE3 TRP A 32 -5.754 -4.653 -1.608 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 -5.294 -7.638 -5.572 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 -6.203 -3.775 -3.889 1.00 0.00 H new ATOM 0 HH2 TRP A 32 -5.978 -5.262 -5.870 1.00 0.00 H new ATOM 510 N GLN A 33 -5.363 -7.809 3.567 1.00 0.00 N ATOM 511 CA GLN A 33 -5.508 -7.211 4.931 1.00 0.00 C ATOM 512 C GLN A 33 -5.296 -5.696 4.825 1.00 0.00 C ATOM 513 O GLN A 33 -4.212 -5.236 4.527 1.00 0.00 O ATOM 514 CB GLN A 33 -4.464 -7.827 5.898 1.00 0.00 C ATOM 515 CG GLN A 33 -3.292 -8.425 5.108 1.00 0.00 C ATOM 516 CD GLN A 33 -3.647 -9.840 4.634 1.00 0.00 C ATOM 517 OE1 GLN A 33 -4.797 -10.138 4.381 1.00 0.00 O ATOM 518 NE2 GLN A 33 -2.701 -10.728 4.507 1.00 0.00 N ATOM 0 H GLN A 33 -4.756 -8.627 3.511 1.00 0.00 H new ATOM 0 HA GLN A 33 -6.504 -7.420 5.322 1.00 0.00 H new ATOM 0 HB2 GLN A 33 -4.097 -7.062 6.583 1.00 0.00 H new ATOM 0 HB3 GLN A 33 -4.934 -8.600 6.506 1.00 0.00 H new ATOM 0 HG2 GLN A 33 -3.060 -7.793 4.251 1.00 0.00 H new ATOM 0 HG3 GLN A 33 -2.399 -8.455 5.733 1.00 0.00 H new ATOM 0 HE21 GLN A 33 -1.735 -10.478 4.719 1.00 0.00 H new ATOM 0 HE22 GLN A 33 -2.927 -11.673 4.195 1.00 0.00 H new ATOM 527 N ASN A 34 -6.329 -4.924 5.056 1.00 0.00 N ATOM 528 CA ASN A 34 -6.207 -3.434 4.964 1.00 0.00 C ATOM 529 C ASN A 34 -6.308 -2.818 6.360 1.00 0.00 C ATOM 530 O ASN A 34 -7.299 -2.967 7.045 1.00 0.00 O ATOM 531 CB ASN A 34 -7.340 -2.891 4.088 1.00 0.00 C ATOM 532 CG ASN A 34 -8.657 -3.564 4.479 1.00 0.00 C ATOM 533 OD1 ASN A 34 -8.770 -4.125 5.551 1.00 0.00 O ATOM 534 ND2 ASN A 34 -9.663 -3.531 3.649 1.00 0.00 N ATOM 0 H ASN A 34 -7.258 -5.263 5.306 1.00 0.00 H new ATOM 0 HA ASN A 34 -5.243 -3.176 4.527 1.00 0.00 H new ATOM 0 HB2 ASN A 34 -7.422 -1.811 4.209 1.00 0.00 H new ATOM 0 HB3 ASN A 34 -7.122 -3.078 3.036 1.00 0.00 H new ATOM 0 HD21 ASN A 34 -10.546 -3.976 3.900 1.00 0.00 H new ATOM 0 HD22 ASN A 34 -9.567 -3.060 2.750 1.00 0.00 H new ATOM 541 N ARG A 35 -5.291 -2.113 6.781 1.00 0.00 N ATOM 542 CA ARG A 35 -5.331 -1.475 8.129 1.00 0.00 C ATOM 543 C ARG A 35 -6.012 -0.110 8.017 1.00 0.00 C ATOM 544 O ARG A 35 -5.634 0.716 7.212 1.00 0.00 O ATOM 545 CB ARG A 35 -3.905 -1.281 8.653 1.00 0.00 C ATOM 546 CG ARG A 35 -3.944 -0.869 10.134 1.00 0.00 C ATOM 547 CD ARG A 35 -2.638 -0.163 10.515 1.00 0.00 C ATOM 548 NE ARG A 35 -2.478 -0.179 11.996 1.00 0.00 N ATOM 549 CZ ARG A 35 -1.319 0.093 12.531 1.00 0.00 C ATOM 550 NH1 ARG A 35 -0.299 0.377 11.768 1.00 0.00 N ATOM 551 NH2 ARG A 35 -1.180 0.080 13.828 1.00 0.00 N ATOM 0 H ARG A 35 -4.435 -1.952 6.250 1.00 0.00 H new ATOM 0 HA ARG A 35 -5.886 -2.115 8.815 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.337 -2.204 8.538 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.394 -0.517 8.067 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -4.791 -0.207 10.314 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -4.088 -1.749 10.761 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -1.792 -0.661 10.042 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -2.648 0.864 10.151 1.00 0.00 H new ATOM 0 HE ARG A 35 -3.275 -0.403 12.592 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.408 0.386 10.754 1.00 0.00 H new ATOM 0 HH12 ARG A 35 0.607 0.590 12.186 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -1.977 -0.143 14.424 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -0.274 0.293 14.246 1.00 0.00 H new ATOM 723 N GLU A 47 -6.098 1.045 3.894 1.00 0.00 N ATOM 724 CA GLU A 47 -4.668 0.805 3.529 1.00 0.00 C ATOM 725 C GLU A 47 -4.514 -0.620 2.993 1.00 0.00 C ATOM 726 O GLU A 47 -5.438 -1.405 3.030 1.00 0.00 O ATOM 727 CB GLU A 47 -3.792 0.969 4.774 1.00 0.00 C ATOM 728 CG GLU A 47 -3.964 2.380 5.338 1.00 0.00 C ATOM 729 CD GLU A 47 -2.915 2.627 6.423 1.00 0.00 C ATOM 730 OE1 GLU A 47 -1.739 2.496 6.124 1.00 0.00 O ATOM 731 OE2 GLU A 47 -3.304 2.942 7.536 1.00 0.00 O ATOM 0 HA GLU A 47 -4.362 1.521 2.766 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.068 0.230 5.526 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -2.746 0.792 4.522 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -3.859 3.117 4.542 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -4.965 2.498 5.752 1.00 0.00 H new ATOM 738 N TYR A 48 -3.352 -0.956 2.490 1.00 0.00 N ATOM 739 CA TYR A 48 -3.122 -2.336 1.950 1.00 0.00 C ATOM 740 C TYR A 48 -1.758 -2.845 2.424 1.00 0.00 C ATOM 741 O TYR A 48 -0.764 -2.153 2.336 1.00 0.00 O ATOM 742 CB TYR A 48 -3.148 -2.298 0.421 1.00 0.00 C ATOM 743 CG TYR A 48 -4.514 -1.850 -0.044 1.00 0.00 C ATOM 744 CD1 TYR A 48 -5.626 -2.698 0.124 1.00 0.00 C ATOM 745 CD2 TYR A 48 -4.677 -0.586 -0.644 1.00 0.00 C ATOM 746 CE1 TYR A 48 -6.900 -2.283 -0.309 1.00 0.00 C ATOM 747 CE2 TYR A 48 -5.951 -0.172 -1.076 1.00 0.00 C ATOM 748 CZ TYR A 48 -7.062 -1.020 -0.908 1.00 0.00 C ATOM 749 OH TYR A 48 -8.311 -0.613 -1.333 1.00 0.00 O ATOM 0 H TYR A 48 -2.548 -0.332 2.429 1.00 0.00 H new ATOM 0 HA TYR A 48 -3.906 -3.003 2.309 1.00 0.00 H new ATOM 0 HB2 TYR A 48 -2.383 -1.616 0.050 1.00 0.00 H new ATOM 0 HB3 TYR A 48 -2.919 -3.284 0.017 1.00 0.00 H new ATOM 0 HD1 TYR A 48 -5.501 -3.667 0.585 1.00 0.00 H new ATOM 0 HD2 TYR A 48 -3.825 0.065 -0.772 1.00 0.00 H new ATOM 0 HE1 TYR A 48 -7.752 -2.934 -0.181 1.00 0.00 H new ATOM 0 HE2 TYR A 48 -6.076 0.797 -1.537 1.00 0.00 H new ATOM 0 HH TYR A 48 -8.500 0.283 -0.984 1.00 0.00 H new ATOM 759 N ASN A 49 -1.696 -4.051 2.919 1.00 0.00 N ATOM 760 CA ASN A 49 -0.388 -4.595 3.387 1.00 0.00 C ATOM 761 C ASN A 49 0.437 -5.025 2.170 1.00 0.00 C ATOM 762 O ASN A 49 0.027 -5.864 1.392 1.00 0.00 O ATOM 763 CB ASN A 49 -0.634 -5.798 4.300 1.00 0.00 C ATOM 764 CG ASN A 49 0.700 -6.463 4.646 1.00 0.00 C ATOM 765 OD1 ASN A 49 1.750 -5.966 4.291 1.00 0.00 O ATOM 766 ND2 ASN A 49 0.703 -7.572 5.332 1.00 0.00 N ATOM 0 H ASN A 49 -2.491 -4.682 3.020 1.00 0.00 H new ATOM 0 HA ASN A 49 0.155 -3.831 3.943 1.00 0.00 H new ATOM 0 HB2 ASN A 49 -1.139 -5.478 5.211 1.00 0.00 H new ATOM 0 HB3 ASN A 49 -1.291 -6.514 3.806 1.00 0.00 H new ATOM 0 HD21 ASN A 49 1.587 -8.022 5.570 1.00 0.00 H new ATOM 0 HD22 ASN A 49 -0.179 -7.990 5.630 1.00 0.00 H new ATOM 773 N ALA A 50 1.593 -4.444 1.994 1.00 0.00 N ATOM 774 CA ALA A 50 2.447 -4.800 0.822 1.00 0.00 C ATOM 775 C ALA A 50 2.704 -6.310 0.783 1.00 0.00 C ATOM 776 O ALA A 50 2.890 -6.887 -0.270 1.00 0.00 O ATOM 777 CB ALA A 50 3.783 -4.064 0.930 1.00 0.00 C ATOM 0 H ALA A 50 1.985 -3.735 2.614 1.00 0.00 H new ATOM 0 HA ALA A 50 1.930 -4.507 -0.092 1.00 0.00 H new ATOM 0 HB1 ALA A 50 4.410 -4.321 0.076 1.00 0.00 H new ATOM 0 HB2 ALA A 50 3.606 -2.988 0.940 1.00 0.00 H new ATOM 0 HB3 ALA A 50 4.287 -4.357 1.851 1.00 0.00 H new ATOM 783 N ASN A 51 2.732 -6.952 1.917 1.00 0.00 N ATOM 784 CA ASN A 51 2.997 -8.421 1.933 1.00 0.00 C ATOM 785 C ASN A 51 1.790 -9.185 1.376 1.00 0.00 C ATOM 786 O ASN A 51 1.899 -10.333 0.991 1.00 0.00 O ATOM 787 CB ASN A 51 3.262 -8.871 3.370 1.00 0.00 C ATOM 788 CG ASN A 51 4.509 -8.163 3.904 1.00 0.00 C ATOM 789 OD1 ASN A 51 4.408 -7.184 4.615 1.00 0.00 O ATOM 790 ND2 ASN A 51 5.689 -8.622 3.587 1.00 0.00 N ATOM 0 H ASN A 51 2.584 -6.526 2.832 1.00 0.00 H new ATOM 0 HA ASN A 51 3.867 -8.631 1.311 1.00 0.00 H new ATOM 0 HB2 ASN A 51 2.402 -8.640 3.999 1.00 0.00 H new ATOM 0 HB3 ASN A 51 3.401 -9.952 3.404 1.00 0.00 H new ATOM 0 HD21 ASN A 51 6.527 -8.158 3.937 1.00 0.00 H new ATOM 0 HD22 ASN A 51 5.773 -9.445 2.990 1.00 0.00 H new ATOM 797 N SER A 52 0.640 -8.567 1.335 1.00 0.00 N ATOM 798 CA SER A 52 -0.571 -9.269 0.812 1.00 0.00 C ATOM 799 C SER A 52 -0.698 -9.054 -0.699 1.00 0.00 C ATOM 800 O SER A 52 -1.329 -9.827 -1.393 1.00 0.00 O ATOM 801 CB SER A 52 -1.812 -8.720 1.509 1.00 0.00 C ATOM 802 OG SER A 52 -1.837 -9.192 2.848 1.00 0.00 O ATOM 0 H SER A 52 0.485 -7.606 1.641 1.00 0.00 H new ATOM 0 HA SER A 52 -0.476 -10.337 1.010 1.00 0.00 H new ATOM 0 HB2 SER A 52 -1.801 -7.630 1.494 1.00 0.00 H new ATOM 0 HB3 SER A 52 -2.711 -9.037 0.981 1.00 0.00 H new ATOM 0 HG SER A 52 -1.121 -8.761 3.360 1.00 0.00 H new ATOM 808 N LEU A 53 -0.108 -8.011 -1.220 1.00 0.00 N ATOM 809 CA LEU A 53 -0.208 -7.763 -2.687 1.00 0.00 C ATOM 810 C LEU A 53 0.561 -8.871 -3.437 1.00 0.00 C ATOM 811 O LEU A 53 1.546 -9.364 -2.925 1.00 0.00 O ATOM 812 CB LEU A 53 0.420 -6.402 -3.008 1.00 0.00 C ATOM 813 CG LEU A 53 -0.159 -5.330 -2.081 1.00 0.00 C ATOM 814 CD1 LEU A 53 0.423 -3.967 -2.464 1.00 0.00 C ATOM 815 CD2 LEU A 53 -1.691 -5.293 -2.218 1.00 0.00 C ATOM 0 H LEU A 53 0.435 -7.324 -0.697 1.00 0.00 H new ATOM 0 HA LEU A 53 -1.253 -7.767 -2.996 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.502 -6.453 -2.888 1.00 0.00 H new ATOM 0 HB3 LEU A 53 0.227 -6.139 -4.048 1.00 0.00 H new ATOM 0 HG LEU A 53 0.100 -5.564 -1.049 1.00 0.00 H new ATOM 0 HD11 LEU A 53 0.014 -3.199 -1.807 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.508 -3.993 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.162 -3.737 -3.497 1.00 0.00 H new ATOM 0 HD21 LEU A 53 -2.097 -4.528 -1.556 1.00 0.00 H new ATOM 0 HD22 LEU A 53 -1.959 -5.060 -3.249 1.00 0.00 H new ATOM 0 HD23 LEU A 53 -2.104 -6.264 -1.947 1.00 0.00 H new ATOM 827 N PRO A 54 0.115 -9.241 -4.629 1.00 0.00 N ATOM 828 CA PRO A 54 0.806 -10.290 -5.405 1.00 0.00 C ATOM 829 C PRO A 54 2.276 -9.896 -5.616 1.00 0.00 C ATOM 830 O PRO A 54 2.795 -9.018 -4.958 1.00 0.00 O ATOM 831 CB PRO A 54 0.041 -10.366 -6.749 1.00 0.00 C ATOM 832 CG PRO A 54 -1.085 -9.293 -6.707 1.00 0.00 C ATOM 833 CD PRO A 54 -1.079 -8.670 -5.293 1.00 0.00 C ATOM 0 HA PRO A 54 0.812 -11.256 -4.900 1.00 0.00 H new ATOM 0 HB2 PRO A 54 0.716 -10.182 -7.585 1.00 0.00 H new ATOM 0 HB3 PRO A 54 -0.382 -11.360 -6.894 1.00 0.00 H new ATOM 0 HG2 PRO A 54 -0.914 -8.528 -7.464 1.00 0.00 H new ATOM 0 HG3 PRO A 54 -2.053 -9.744 -6.923 1.00 0.00 H new ATOM 0 HD2 PRO A 54 -1.022 -7.583 -5.341 1.00 0.00 H new ATOM 0 HD3 PRO A 54 -1.990 -8.918 -4.748 1.00 0.00 H new ATOM 841 N VAL A 55 2.945 -10.544 -6.532 1.00 0.00 N ATOM 842 CA VAL A 55 4.377 -10.216 -6.793 1.00 0.00 C ATOM 843 C VAL A 55 4.468 -9.117 -7.852 1.00 0.00 C ATOM 844 O VAL A 55 5.318 -8.250 -7.792 1.00 0.00 O ATOM 845 CB VAL A 55 5.093 -11.464 -7.306 1.00 0.00 C ATOM 846 CG1 VAL A 55 6.592 -11.184 -7.418 1.00 0.00 C ATOM 847 CG2 VAL A 55 4.860 -12.623 -6.334 1.00 0.00 C ATOM 0 H VAL A 55 2.560 -11.289 -7.113 1.00 0.00 H new ATOM 0 HA VAL A 55 4.844 -9.872 -5.870 1.00 0.00 H new ATOM 0 HB VAL A 55 4.700 -11.730 -8.287 1.00 0.00 H new ATOM 0 HG11 VAL A 55 7.102 -12.075 -7.784 1.00 0.00 H new ATOM 0 HG12 VAL A 55 6.757 -10.360 -8.112 1.00 0.00 H new ATOM 0 HG13 VAL A 55 6.987 -10.917 -6.438 1.00 0.00 H new ATOM 0 HG21 VAL A 55 5.371 -13.513 -6.700 1.00 0.00 H new ATOM 0 HG22 VAL A 55 5.251 -12.358 -5.352 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.791 -12.824 -6.257 1.00 0.00 H new ATOM 857 N GLU A 56 3.601 -9.148 -8.826 1.00 0.00 N ATOM 858 CA GLU A 56 3.641 -8.110 -9.893 1.00 0.00 C ATOM 859 C GLU A 56 3.483 -6.725 -9.266 1.00 0.00 C ATOM 860 O GLU A 56 4.125 -5.775 -9.667 1.00 0.00 O ATOM 861 CB GLU A 56 2.501 -8.354 -10.884 1.00 0.00 C ATOM 862 CG GLU A 56 2.588 -9.784 -11.421 1.00 0.00 C ATOM 863 CD GLU A 56 1.457 -10.024 -12.422 1.00 0.00 C ATOM 864 OE1 GLU A 56 0.335 -10.216 -11.985 1.00 0.00 O ATOM 865 OE2 GLU A 56 1.732 -10.011 -13.611 1.00 0.00 O ATOM 0 H GLU A 56 2.866 -9.848 -8.929 1.00 0.00 H new ATOM 0 HA GLU A 56 4.596 -8.164 -10.416 1.00 0.00 H new ATOM 0 HB2 GLU A 56 1.540 -8.196 -10.395 1.00 0.00 H new ATOM 0 HB3 GLU A 56 2.561 -7.641 -11.706 1.00 0.00 H new ATOM 0 HG2 GLU A 56 3.553 -9.945 -11.901 1.00 0.00 H new ATOM 0 HG3 GLU A 56 2.518 -10.497 -10.599 1.00 0.00 H new ATOM 872 N ALA A 57 2.633 -6.598 -8.283 1.00 0.00 N ATOM 873 CA ALA A 57 2.439 -5.270 -7.634 1.00 0.00 C ATOM 874 C ALA A 57 3.546 -5.036 -6.605 1.00 0.00 C ATOM 875 O ALA A 57 4.115 -3.968 -6.526 1.00 0.00 O ATOM 876 CB ALA A 57 1.079 -5.235 -6.934 1.00 0.00 C ATOM 0 H ALA A 57 2.066 -7.355 -7.902 1.00 0.00 H new ATOM 0 HA ALA A 57 2.477 -4.489 -8.393 1.00 0.00 H new ATOM 0 HB1 ALA A 57 0.939 -4.264 -6.460 1.00 0.00 H new ATOM 0 HB2 ALA A 57 0.289 -5.399 -7.666 1.00 0.00 H new ATOM 0 HB3 ALA A 57 1.040 -6.018 -6.176 1.00 0.00 H new ATOM 882 N LYS A 58 3.854 -6.027 -5.812 1.00 0.00 N ATOM 883 CA LYS A 58 4.922 -5.859 -4.786 1.00 0.00 C ATOM 884 C LYS A 58 6.217 -5.393 -5.456 1.00 0.00 C ATOM 885 O LYS A 58 6.910 -4.531 -4.954 1.00 0.00 O ATOM 886 CB LYS A 58 5.163 -7.194 -4.080 1.00 0.00 C ATOM 887 CG LYS A 58 6.094 -6.979 -2.883 1.00 0.00 C ATOM 888 CD LYS A 58 6.454 -8.332 -2.262 1.00 0.00 C ATOM 889 CE LYS A 58 5.194 -9.011 -1.712 1.00 0.00 C ATOM 890 NZ LYS A 58 5.581 -9.998 -0.665 1.00 0.00 N ATOM 0 H LYS A 58 3.412 -6.946 -5.831 1.00 0.00 H new ATOM 0 HA LYS A 58 4.607 -5.112 -4.057 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.216 -7.617 -3.746 1.00 0.00 H new ATOM 0 HB3 LYS A 58 5.605 -7.910 -4.774 1.00 0.00 H new ATOM 0 HG2 LYS A 58 6.999 -6.462 -3.202 1.00 0.00 H new ATOM 0 HG3 LYS A 58 5.609 -6.345 -2.141 1.00 0.00 H new ATOM 0 HD2 LYS A 58 6.924 -8.971 -3.010 1.00 0.00 H new ATOM 0 HD3 LYS A 58 7.180 -8.192 -1.461 1.00 0.00 H new ATOM 0 HE2 LYS A 58 4.519 -8.265 -1.292 1.00 0.00 H new ATOM 0 HE3 LYS A 58 4.656 -9.511 -2.517 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 4.728 -10.460 -0.291 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 6.209 -10.716 -1.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 6.077 -9.509 0.107 1.00 0.00 H new ATOM 904 N ALA A 59 6.552 -5.959 -6.582 1.00 0.00 N ATOM 905 CA ALA A 59 7.805 -5.549 -7.278 1.00 0.00 C ATOM 906 C ALA A 59 7.691 -4.093 -7.730 1.00 0.00 C ATOM 907 O ALA A 59 8.505 -3.260 -7.384 1.00 0.00 O ATOM 908 CB ALA A 59 8.026 -6.446 -8.498 1.00 0.00 C ATOM 0 H ALA A 59 6.013 -6.687 -7.051 1.00 0.00 H new ATOM 0 HA ALA A 59 8.647 -5.649 -6.594 1.00 0.00 H new ATOM 0 HB1 ALA A 59 8.942 -6.147 -9.008 1.00 0.00 H new ATOM 0 HB2 ALA A 59 8.112 -7.484 -8.176 1.00 0.00 H new ATOM 0 HB3 ALA A 59 7.182 -6.347 -9.180 1.00 0.00 H new ATOM 914 N ALA A 60 6.691 -3.780 -8.507 1.00 0.00 N ATOM 915 CA ALA A 60 6.530 -2.378 -8.986 1.00 0.00 C ATOM 916 C ALA A 60 6.213 -1.458 -7.803 1.00 0.00 C ATOM 917 O ALA A 60 6.386 -0.257 -7.876 1.00 0.00 O ATOM 918 CB ALA A 60 5.383 -2.318 -9.998 1.00 0.00 C ATOM 0 H ALA A 60 5.979 -4.434 -8.831 1.00 0.00 H new ATOM 0 HA ALA A 60 7.456 -2.049 -9.458 1.00 0.00 H new ATOM 0 HB1 ALA A 60 5.262 -1.294 -10.351 1.00 0.00 H new ATOM 0 HB2 ALA A 60 5.609 -2.968 -10.843 1.00 0.00 H new ATOM 0 HB3 ALA A 60 4.460 -2.649 -9.522 1.00 0.00 H new ATOM 924 N LEU A 61 5.746 -2.009 -6.717 1.00 0.00 N ATOM 925 CA LEU A 61 5.414 -1.163 -5.535 1.00 0.00 C ATOM 926 C LEU A 61 6.689 -0.533 -4.979 1.00 0.00 C ATOM 927 O LEU A 61 6.859 0.669 -4.999 1.00 0.00 O ATOM 928 CB LEU A 61 4.744 -2.033 -4.456 1.00 0.00 C ATOM 929 CG LEU A 61 4.504 -1.249 -3.138 1.00 0.00 C ATOM 930 CD1 LEU A 61 5.788 -1.160 -2.273 1.00 0.00 C ATOM 931 CD2 LEU A 61 3.971 0.164 -3.444 1.00 0.00 C ATOM 0 H LEU A 61 5.580 -3.008 -6.596 1.00 0.00 H new ATOM 0 HA LEU A 61 4.729 -0.370 -5.835 1.00 0.00 H new ATOM 0 HB2 LEU A 61 3.792 -2.407 -4.833 1.00 0.00 H new ATOM 0 HB3 LEU A 61 5.370 -2.902 -4.251 1.00 0.00 H new ATOM 0 HG LEU A 61 3.758 -1.799 -2.564 1.00 0.00 H new ATOM 0 HD11 LEU A 61 5.574 -0.603 -1.361 1.00 0.00 H new ATOM 0 HD12 LEU A 61 6.123 -2.165 -2.015 1.00 0.00 H new ATOM 0 HD13 LEU A 61 6.570 -0.650 -2.835 1.00 0.00 H new ATOM 0 HD21 LEU A 61 3.808 0.701 -2.510 1.00 0.00 H new ATOM 0 HD22 LEU A 61 4.698 0.704 -4.051 1.00 0.00 H new ATOM 0 HD23 LEU A 61 3.030 0.088 -3.988 1.00 0.00 H new