USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 451 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 2 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0254) USER MOD Set 1.2: A 20 GLN : amide:sc= -2.57 K(o=-2.6,f=-3.6!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0402 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 ASN : amide:sc= -1.05 K(o=-1,f=-2.6!) USER MOD Single : A 13 LYS NZ :NH3+ 155:sc= -0.179 (180deg=-0.786) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -4.48! C(o=-4.5!,f=-8.1!) USER MOD Single : A 29 HIS : no HD1:sc= -1.02 K(o=-1,f=-6.2!) USER MOD Single : A 31 THR OG1 : rot -38:sc= 0.011 USER MOD Single : A 42 ASN : amide:sc=-0.00734 X(o=-0.0073,f=-0.11) USER MOD Single : A 46 HIS : no HD1:sc= -0.294 X(o=-0.29,f=-0.44) USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 GLN : amide:sc= -2.54 X(o=-2.5,f=-2.9) USER MOD Single : A 63 LYS NZ :NH3+ -140:sc= -0.177 (180deg=-1.96!) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 18 N LYS A 2 2.418 -2.228 -2.175 1.00 42.23 N ATOM 19 CA LYS A 2 3.307 -3.374 -2.320 1.00 60.52 C ATOM 20 C LYS A 2 3.889 -3.437 -3.729 1.00 4.14 C ATOM 21 O LYS A 2 3.281 -2.957 -4.685 1.00 41.42 O ATOM 22 CB LYS A 2 2.555 -4.671 -2.010 1.00 4.12 C ATOM 23 CG LYS A 2 1.871 -4.668 -0.654 1.00 4.44 C ATOM 24 CD LYS A 2 2.862 -4.412 0.470 1.00 60.11 C ATOM 25 CE LYS A 2 2.240 -4.678 1.832 1.00 24.13 C ATOM 26 NZ LYS A 2 2.119 -6.136 2.112 1.00 45.23 N ATOM 0 HA LYS A 2 4.127 -3.257 -1.612 1.00 60.52 H new ATOM 0 HB2 LYS A 2 1.807 -4.842 -2.784 1.00 4.12 H new ATOM 0 HB3 LYS A 2 3.254 -5.506 -2.053 1.00 4.12 H new ATOM 0 HG2 LYS A 2 1.096 -3.902 -0.638 1.00 4.44 H new ATOM 0 HG3 LYS A 2 1.376 -5.626 -0.493 1.00 4.44 H new ATOM 0 HD2 LYS A 2 3.737 -5.049 0.338 1.00 60.11 H new ATOM 0 HD3 LYS A 2 3.209 -3.380 0.423 1.00 60.11 H new ATOM 0 HE2 LYS A 2 2.847 -4.209 2.606 1.00 24.13 H new ATOM 0 HE3 LYS A 2 1.254 -4.217 1.877 1.00 24.13 H new ATOM 0 HZ1 LYS A 2 1.786 -6.276 3.087 1.00 45.23 H new ATOM 0 HZ2 LYS A 2 1.439 -6.561 1.450 1.00 45.23 H new ATOM 0 HZ3 LYS A 2 3.047 -6.590 1.995 1.00 45.23 H new ATOM 40 N LYS A 3 5.071 -4.033 -3.850 1.00 32.05 N ATOM 41 CA LYS A 3 5.735 -4.161 -5.141 1.00 71.42 C ATOM 42 C LYS A 3 5.884 -5.628 -5.533 1.00 54.02 C ATOM 43 O LYS A 3 6.241 -6.468 -4.708 1.00 43.24 O ATOM 44 CB LYS A 3 7.110 -3.492 -5.099 1.00 43.34 C ATOM 45 CG LYS A 3 7.088 -2.094 -4.506 1.00 4.23 C ATOM 46 CD LYS A 3 8.492 -1.537 -4.339 1.00 42.32 C ATOM 47 CE LYS A 3 9.062 -1.862 -2.967 1.00 60.41 C ATOM 48 NZ LYS A 3 10.119 -0.895 -2.562 1.00 23.23 N ATOM 0 H LYS A 3 5.589 -4.435 -3.068 1.00 32.05 H new ATOM 0 HA LYS A 3 5.118 -3.663 -5.889 1.00 71.42 H new ATOM 0 HB2 LYS A 3 7.790 -4.114 -4.517 1.00 43.34 H new ATOM 0 HB3 LYS A 3 7.512 -3.442 -6.111 1.00 43.34 H new ATOM 0 HG2 LYS A 3 6.508 -1.434 -5.150 1.00 4.23 H new ATOM 0 HG3 LYS A 3 6.587 -2.116 -3.538 1.00 4.23 H new ATOM 0 HD2 LYS A 3 9.142 -1.949 -5.111 1.00 42.32 H new ATOM 0 HD3 LYS A 3 8.475 -0.456 -4.480 1.00 42.32 H new ATOM 0 HE2 LYS A 3 8.260 -1.853 -2.229 1.00 60.41 H new ATOM 0 HE3 LYS A 3 9.476 -2.870 -2.975 1.00 60.41 H new ATOM 0 HZ1 LYS A 3 10.482 -1.151 -1.622 1.00 23.23 H new ATOM 0 HZ2 LYS A 3 10.897 -0.921 -3.252 1.00 23.23 H new ATOM 0 HZ3 LYS A 3 9.718 0.064 -2.529 1.00 23.23 H new ATOM 62 N GLY A 4 5.608 -5.929 -6.799 1.00 13.23 N ATOM 63 CA GLY A 4 5.718 -7.294 -7.278 1.00 21.34 C ATOM 64 C GLY A 4 5.666 -7.384 -8.790 1.00 22.22 C ATOM 65 O GLY A 4 5.240 -6.444 -9.462 1.00 5.03 O ATOM 0 H GLY A 4 5.310 -5.251 -7.501 1.00 13.23 H new ATOM 0 HA2 GLY A 4 6.654 -7.726 -6.923 1.00 21.34 H new ATOM 0 HA3 GLY A 4 4.911 -7.891 -6.854 1.00 21.34 H new ATOM 69 N THR A 5 6.102 -8.518 -9.329 1.00 63.51 N ATOM 70 CA THR A 5 6.107 -8.727 -10.772 1.00 14.15 C ATOM 71 C THR A 5 4.702 -9.012 -11.290 1.00 72.20 C ATOM 72 O THR A 5 3.835 -9.468 -10.544 1.00 74.05 O ATOM 73 CB THR A 5 7.034 -9.891 -11.168 1.00 42.01 C ATOM 74 OG1 THR A 5 6.927 -10.951 -10.211 1.00 41.30 O ATOM 75 CG2 THR A 5 8.480 -9.425 -11.257 1.00 34.11 C ATOM 0 H THR A 5 6.457 -9.306 -8.788 1.00 63.51 H new ATOM 0 HA THR A 5 6.479 -7.807 -11.224 1.00 14.15 H new ATOM 0 HB THR A 5 6.725 -10.255 -12.148 1.00 42.01 H new ATOM 0 HG1 THR A 5 7.518 -11.688 -10.471 1.00 41.30 H new ATOM 0 HG21 THR A 5 9.116 -10.264 -11.538 1.00 34.11 H new ATOM 0 HG22 THR A 5 8.563 -8.639 -12.008 1.00 34.11 H new ATOM 0 HG23 THR A 5 8.798 -9.037 -10.289 1.00 34.11 H new ATOM 83 N VAL A 6 4.483 -8.742 -12.573 1.00 42.30 N ATOM 84 CA VAL A 6 3.183 -8.971 -13.192 1.00 62.30 C ATOM 85 C VAL A 6 3.166 -10.287 -13.963 1.00 1.35 C ATOM 86 O VAL A 6 4.100 -10.598 -14.702 1.00 32.51 O ATOM 87 CB VAL A 6 2.806 -7.824 -14.148 1.00 64.01 C ATOM 88 CG1 VAL A 6 3.691 -7.847 -15.385 1.00 71.43 C ATOM 89 CG2 VAL A 6 1.337 -7.912 -14.531 1.00 51.55 C ATOM 0 H VAL A 6 5.190 -8.364 -13.204 1.00 42.30 H new ATOM 0 HA VAL A 6 2.452 -9.016 -12.385 1.00 62.30 H new ATOM 0 HB VAL A 6 2.968 -6.877 -13.633 1.00 64.01 H new ATOM 0 HG11 VAL A 6 3.410 -7.029 -16.049 1.00 71.43 H new ATOM 0 HG12 VAL A 6 4.734 -7.732 -15.089 1.00 71.43 H new ATOM 0 HG13 VAL A 6 3.565 -8.796 -15.905 1.00 71.43 H new ATOM 0 HG21 VAL A 6 1.088 -7.094 -15.207 1.00 51.55 H new ATOM 0 HG22 VAL A 6 1.147 -8.864 -15.027 1.00 51.55 H new ATOM 0 HG23 VAL A 6 0.722 -7.842 -13.634 1.00 51.55 H new ATOM 99 N LYS A 7 2.097 -11.056 -13.785 1.00 43.11 N ATOM 100 CA LYS A 7 1.956 -12.338 -14.465 1.00 34.24 C ATOM 101 C LYS A 7 1.298 -12.161 -15.829 1.00 72.03 C ATOM 102 O LYS A 7 1.600 -12.891 -16.774 1.00 10.34 O ATOM 103 CB LYS A 7 1.130 -13.303 -13.610 1.00 43.02 C ATOM 104 CG LYS A 7 1.621 -14.739 -13.668 1.00 63.12 C ATOM 105 CD LYS A 7 1.418 -15.452 -12.342 1.00 32.02 C ATOM 106 CE LYS A 7 -0.035 -15.858 -12.144 1.00 43.32 C ATOM 107 NZ LYS A 7 -0.167 -17.010 -11.210 1.00 64.23 N ATOM 0 H LYS A 7 1.316 -10.814 -13.176 1.00 43.11 H new ATOM 0 HA LYS A 7 2.952 -12.754 -14.613 1.00 34.24 H new ATOM 0 HB2 LYS A 7 1.147 -12.963 -12.574 1.00 43.02 H new ATOM 0 HB3 LYS A 7 0.091 -13.269 -13.939 1.00 43.02 H new ATOM 0 HG2 LYS A 7 1.090 -15.274 -14.455 1.00 63.12 H new ATOM 0 HG3 LYS A 7 2.679 -14.752 -13.931 1.00 63.12 H new ATOM 0 HD2 LYS A 7 2.053 -16.337 -12.303 1.00 32.02 H new ATOM 0 HD3 LYS A 7 1.729 -14.800 -11.526 1.00 32.02 H new ATOM 0 HE2 LYS A 7 -0.599 -15.010 -11.756 1.00 43.32 H new ATOM 0 HE3 LYS A 7 -0.473 -16.119 -13.107 1.00 43.32 H new ATOM 0 HZ1 LYS A 7 -1.172 -17.256 -11.102 1.00 64.23 H new ATOM 0 HZ2 LYS A 7 0.350 -17.827 -11.592 1.00 64.23 H new ATOM 0 HZ3 LYS A 7 0.228 -16.752 -10.283 1.00 64.23 H new ATOM 121 N TRP A 8 0.399 -11.188 -15.926 1.00 4.22 N ATOM 122 CA TRP A 8 -0.300 -10.914 -17.176 1.00 62.53 C ATOM 123 C TRP A 8 -1.107 -9.625 -17.078 1.00 51.20 C ATOM 124 O TRP A 8 -1.743 -9.355 -16.059 1.00 31.32 O ATOM 125 CB TRP A 8 -1.221 -12.081 -17.535 1.00 32.41 C ATOM 126 CG TRP A 8 -2.512 -12.075 -16.773 1.00 24.34 C ATOM 127 CD1 TRP A 8 -3.602 -11.289 -17.013 1.00 2.31 C ATOM 128 CD2 TRP A 8 -2.845 -12.893 -15.645 1.00 41.24 C ATOM 129 NE1 TRP A 8 -4.593 -11.568 -16.103 1.00 2.00 N ATOM 130 CE2 TRP A 8 -4.154 -12.549 -15.254 1.00 23.01 C ATOM 131 CE3 TRP A 8 -2.166 -13.883 -14.930 1.00 73.12 C ATOM 132 CZ2 TRP A 8 -4.793 -13.160 -14.179 1.00 35.31 C ATOM 133 CZ3 TRP A 8 -2.803 -14.489 -13.863 1.00 44.44 C ATOM 134 CH2 TRP A 8 -4.105 -14.126 -13.496 1.00 75.44 C ATOM 0 H TRP A 8 0.137 -10.576 -15.154 1.00 4.22 H new ATOM 0 HA TRP A 8 0.446 -10.794 -17.961 1.00 62.53 H new ATOM 0 HB2 TRP A 8 -1.437 -12.048 -18.603 1.00 32.41 H new ATOM 0 HB3 TRP A 8 -0.699 -13.019 -17.344 1.00 32.41 H new ATOM 0 HD1 TRP A 8 -3.675 -10.555 -17.802 1.00 2.31 H new ATOM 0 HE1 TRP A 8 -5.507 -11.118 -16.066 1.00 2.00 H new ATOM 0 HE3 TRP A 8 -1.162 -14.170 -15.206 1.00 73.12 H new ATOM 0 HZ2 TRP A 8 -5.797 -12.882 -13.894 1.00 35.31 H new ATOM 0 HZ3 TRP A 8 -2.288 -15.255 -13.303 1.00 44.44 H new ATOM 0 HH2 TRP A 8 -4.575 -14.618 -12.658 1.00 75.44 H new ATOM 145 N PHE A 9 -1.078 -8.831 -18.143 1.00 44.31 N ATOM 146 CA PHE A 9 -1.807 -7.568 -18.176 1.00 23.22 C ATOM 147 C PHE A 9 -2.571 -7.415 -19.488 1.00 24.02 C ATOM 148 O PHE A 9 -2.001 -7.034 -20.509 1.00 43.51 O ATOM 149 CB PHE A 9 -0.843 -6.394 -17.993 1.00 53.44 C ATOM 150 CG PHE A 9 -1.534 -5.066 -17.862 1.00 32.54 C ATOM 151 CD1 PHE A 9 -1.817 -4.304 -18.983 1.00 54.41 C ATOM 152 CD2 PHE A 9 -1.901 -4.582 -16.616 1.00 62.04 C ATOM 153 CE1 PHE A 9 -2.452 -3.082 -18.864 1.00 53.23 C ATOM 154 CE2 PHE A 9 -2.536 -3.361 -16.491 1.00 54.05 C ATOM 155 CZ PHE A 9 -2.813 -2.610 -17.617 1.00 74.42 C ATOM 0 H PHE A 9 -0.557 -9.040 -18.995 1.00 44.31 H new ATOM 0 HA PHE A 9 -2.526 -7.570 -17.356 1.00 23.22 H new ATOM 0 HB2 PHE A 9 -0.236 -6.568 -17.105 1.00 53.44 H new ATOM 0 HB3 PHE A 9 -0.162 -6.358 -18.843 1.00 53.44 H new ATOM 0 HD1 PHE A 9 -1.539 -4.668 -19.961 1.00 54.41 H new ATOM 0 HD2 PHE A 9 -1.688 -5.166 -15.733 1.00 62.04 H new ATOM 0 HE1 PHE A 9 -2.666 -2.496 -19.746 1.00 53.23 H new ATOM 0 HE2 PHE A 9 -2.815 -2.994 -15.514 1.00 54.05 H new ATOM 0 HZ PHE A 9 -3.311 -1.656 -17.523 1.00 74.42 H new ATOM 165 N ASN A 10 -3.865 -7.716 -19.451 1.00 25.31 N ATOM 166 CA ASN A 10 -4.707 -7.614 -20.637 1.00 13.43 C ATOM 167 C ASN A 10 -5.021 -6.155 -20.957 1.00 23.13 C ATOM 168 O ASN A 10 -5.999 -5.597 -20.461 1.00 50.22 O ATOM 169 CB ASN A 10 -6.008 -8.393 -20.433 1.00 22.43 C ATOM 170 CG ASN A 10 -6.532 -8.991 -21.724 1.00 71.30 C ATOM 171 OD1 ASN A 10 -5.860 -8.957 -22.755 1.00 22.12 O ATOM 172 ND2 ASN A 10 -7.739 -9.543 -21.673 1.00 40.13 N ATOM 0 H ASN A 10 -4.353 -8.032 -18.613 1.00 25.31 H new ATOM 0 HA ASN A 10 -4.161 -8.044 -21.477 1.00 13.43 H new ATOM 0 HB2 ASN A 10 -5.841 -9.190 -19.708 1.00 22.43 H new ATOM 0 HB3 ASN A 10 -6.763 -7.730 -20.010 1.00 22.43 H new ATOM 0 HD21 ASN A 10 -8.144 -9.961 -22.510 1.00 40.13 H new ATOM 0 HD22 ASN A 10 -8.261 -9.549 -20.796 1.00 40.13 H new ATOM 179 N ALA A 11 -4.183 -5.544 -21.789 1.00 34.53 N ATOM 180 CA ALA A 11 -4.372 -4.152 -22.177 1.00 72.32 C ATOM 181 C ALA A 11 -5.671 -3.971 -22.955 1.00 13.32 C ATOM 182 O ALA A 11 -6.315 -2.926 -22.869 1.00 12.31 O ATOM 183 CB ALA A 11 -3.189 -3.670 -23.003 1.00 3.44 C ATOM 0 H ALA A 11 -3.367 -5.991 -22.207 1.00 34.53 H new ATOM 0 HA ALA A 11 -4.436 -3.552 -21.269 1.00 72.32 H new ATOM 0 HB1 ALA A 11 -3.343 -2.629 -23.286 1.00 3.44 H new ATOM 0 HB2 ALA A 11 -2.276 -3.755 -22.414 1.00 3.44 H new ATOM 0 HB3 ALA A 11 -3.099 -4.281 -23.901 1.00 3.44 H new ATOM 189 N GLU A 12 -6.050 -4.995 -23.714 1.00 5.44 N ATOM 190 CA GLU A 12 -7.272 -4.946 -24.508 1.00 4.34 C ATOM 191 C GLU A 12 -8.492 -4.740 -23.615 1.00 73.41 C ATOM 192 O GLU A 12 -9.401 -3.981 -23.951 1.00 52.14 O ATOM 193 CB GLU A 12 -7.431 -6.233 -25.320 1.00 4.34 C ATOM 194 CG GLU A 12 -6.672 -6.219 -26.636 1.00 72.32 C ATOM 195 CD GLU A 12 -5.184 -5.999 -26.450 1.00 4.33 C ATOM 196 OE1 GLU A 12 -4.554 -6.793 -25.721 1.00 25.43 O ATOM 197 OE2 GLU A 12 -4.649 -5.032 -27.032 1.00 21.21 O ATOM 0 H GLU A 12 -5.529 -5.868 -23.796 1.00 5.44 H new ATOM 0 HA GLU A 12 -7.197 -4.101 -25.192 1.00 4.34 H new ATOM 0 HB2 GLU A 12 -7.087 -7.076 -24.721 1.00 4.34 H new ATOM 0 HB3 GLU A 12 -8.489 -6.397 -25.522 1.00 4.34 H new ATOM 0 HG2 GLU A 12 -6.834 -7.164 -27.154 1.00 72.32 H new ATOM 0 HG3 GLU A 12 -7.074 -5.433 -27.275 1.00 72.32 H new ATOM 204 N LYS A 13 -8.506 -5.423 -22.476 1.00 33.54 N ATOM 205 CA LYS A 13 -9.613 -5.317 -21.533 1.00 34.32 C ATOM 206 C LYS A 13 -9.403 -4.148 -20.576 1.00 22.54 C ATOM 207 O LYS A 13 -10.353 -3.468 -20.193 1.00 55.43 O ATOM 208 CB LYS A 13 -9.763 -6.618 -20.741 1.00 25.31 C ATOM 209 CG LYS A 13 -10.423 -7.737 -21.528 1.00 20.12 C ATOM 210 CD LYS A 13 -11.923 -7.778 -21.287 1.00 24.54 C ATOM 211 CE LYS A 13 -12.650 -6.736 -22.121 1.00 54.32 C ATOM 212 NZ LYS A 13 -12.950 -5.507 -21.335 1.00 40.23 N ATOM 0 H LYS A 13 -7.762 -6.057 -22.183 1.00 33.54 H new ATOM 0 HA LYS A 13 -10.525 -5.138 -22.102 1.00 34.32 H new ATOM 0 HB2 LYS A 13 -8.778 -6.949 -20.412 1.00 25.31 H new ATOM 0 HB3 LYS A 13 -10.350 -6.422 -19.844 1.00 25.31 H new ATOM 0 HG2 LYS A 13 -10.228 -7.599 -22.592 1.00 20.12 H new ATOM 0 HG3 LYS A 13 -9.982 -8.692 -21.244 1.00 20.12 H new ATOM 0 HD2 LYS A 13 -12.304 -8.770 -21.529 1.00 24.54 H new ATOM 0 HD3 LYS A 13 -12.128 -7.607 -20.230 1.00 24.54 H new ATOM 0 HE2 LYS A 13 -12.041 -6.474 -22.986 1.00 54.32 H new ATOM 0 HE3 LYS A 13 -13.579 -7.159 -22.502 1.00 54.32 H new ATOM 0 HZ1 LYS A 13 -13.042 -4.696 -21.980 1.00 40.23 H new ATOM 0 HZ2 LYS A 13 -13.840 -5.637 -20.813 1.00 40.23 H new ATOM 0 HZ3 LYS A 13 -12.177 -5.328 -20.662 1.00 40.23 H new ATOM 226 N GLY A 14 -8.150 -3.921 -20.193 1.00 41.21 N ATOM 227 CA GLY A 14 -7.838 -2.833 -19.285 1.00 44.30 C ATOM 228 C GLY A 14 -7.653 -3.305 -17.856 1.00 42.35 C ATOM 229 O GLY A 14 -7.824 -2.532 -16.913 1.00 62.20 O ATOM 0 H GLY A 14 -7.346 -4.471 -20.495 1.00 41.21 H new ATOM 0 HA2 GLY A 14 -6.929 -2.334 -19.620 1.00 44.30 H new ATOM 0 HA3 GLY A 14 -8.639 -2.094 -19.320 1.00 44.30 H new ATOM 233 N TYR A 15 -7.304 -4.576 -17.696 1.00 32.32 N ATOM 234 CA TYR A 15 -7.100 -5.151 -16.372 1.00 32.54 C ATOM 235 C TYR A 15 -5.809 -5.963 -16.323 1.00 75.42 C ATOM 236 O TYR A 15 -5.133 -6.136 -17.336 1.00 5.41 O ATOM 237 CB TYR A 15 -8.287 -6.037 -15.989 1.00 14.23 C ATOM 238 CG TYR A 15 -9.618 -5.508 -16.474 1.00 72.42 C ATOM 239 CD1 TYR A 15 -10.040 -4.226 -16.146 1.00 43.55 C ATOM 240 CD2 TYR A 15 -10.455 -6.292 -17.260 1.00 4.14 C ATOM 241 CE1 TYR A 15 -11.255 -3.739 -16.587 1.00 51.41 C ATOM 242 CE2 TYR A 15 -11.671 -5.813 -17.706 1.00 1.20 C ATOM 243 CZ TYR A 15 -12.067 -4.536 -17.367 1.00 2.20 C ATOM 244 OH TYR A 15 -13.278 -4.055 -17.808 1.00 74.34 O ATOM 0 H TYR A 15 -7.156 -5.228 -18.466 1.00 32.32 H new ATOM 0 HA TYR A 15 -7.020 -4.332 -15.657 1.00 32.54 H new ATOM 0 HB2 TYR A 15 -8.131 -7.035 -16.398 1.00 14.23 H new ATOM 0 HB3 TYR A 15 -8.319 -6.138 -14.904 1.00 14.23 H new ATOM 0 HD1 TYR A 15 -9.407 -3.599 -15.535 1.00 43.55 H new ATOM 0 HD2 TYR A 15 -10.149 -7.293 -17.526 1.00 4.14 H new ATOM 0 HE1 TYR A 15 -11.568 -2.740 -16.323 1.00 51.41 H new ATOM 0 HE2 TYR A 15 -12.308 -6.435 -18.317 1.00 1.20 H new ATOM 0 HH TYR A 15 -13.726 -4.741 -18.346 1.00 74.34 H new ATOM 254 N GLY A 16 -5.475 -6.461 -15.136 1.00 72.24 N ATOM 255 CA GLY A 16 -4.267 -7.250 -14.976 1.00 54.32 C ATOM 256 C GLY A 16 -4.112 -7.793 -13.570 1.00 2.44 C ATOM 257 O GLY A 16 -4.868 -7.429 -12.669 1.00 31.03 O ATOM 0 H GLY A 16 -6.019 -6.332 -14.283 1.00 72.24 H new ATOM 0 HA2 GLY A 16 -4.282 -8.079 -15.683 1.00 54.32 H new ATOM 0 HA3 GLY A 16 -3.401 -6.636 -15.223 1.00 54.32 H new ATOM 261 N PHE A 17 -3.129 -8.667 -13.380 1.00 32.11 N ATOM 262 CA PHE A 17 -2.878 -9.264 -12.073 1.00 54.31 C ATOM 263 C PHE A 17 -1.398 -9.179 -11.712 1.00 34.23 C ATOM 264 O PHE A 17 -0.530 -9.462 -12.538 1.00 1.33 O ATOM 265 CB PHE A 17 -3.336 -10.724 -12.059 1.00 41.31 C ATOM 266 CG PHE A 17 -4.802 -10.890 -11.776 1.00 5.04 C ATOM 267 CD1 PHE A 17 -5.750 -10.494 -12.705 1.00 63.33 C ATOM 268 CD2 PHE A 17 -5.231 -11.442 -10.580 1.00 30.33 C ATOM 269 CE1 PHE A 17 -7.099 -10.646 -12.446 1.00 41.54 C ATOM 270 CE2 PHE A 17 -6.579 -11.596 -10.315 1.00 60.45 C ATOM 271 CZ PHE A 17 -7.514 -11.198 -11.251 1.00 30.44 C ATOM 0 H PHE A 17 -2.493 -8.978 -14.115 1.00 32.11 H new ATOM 0 HA PHE A 17 -3.448 -8.705 -11.330 1.00 54.31 H new ATOM 0 HB2 PHE A 17 -3.107 -11.178 -13.023 1.00 41.31 H new ATOM 0 HB3 PHE A 17 -2.765 -11.268 -11.307 1.00 41.31 H new ATOM 0 HD1 PHE A 17 -5.431 -10.062 -13.642 1.00 63.33 H new ATOM 0 HD2 PHE A 17 -4.504 -11.756 -9.846 1.00 30.33 H new ATOM 0 HE1 PHE A 17 -7.828 -10.333 -13.178 1.00 41.54 H new ATOM 0 HE2 PHE A 17 -6.901 -12.027 -9.378 1.00 60.45 H new ATOM 0 HZ PHE A 17 -8.568 -11.319 -11.048 1.00 30.44 H new ATOM 281 N ILE A 18 -1.119 -8.788 -10.473 1.00 35.32 N ATOM 282 CA ILE A 18 0.255 -8.667 -10.002 1.00 15.04 C ATOM 283 C ILE A 18 0.537 -9.651 -8.871 1.00 52.50 C ATOM 284 O ILE A 18 -0.366 -10.027 -8.124 1.00 5.24 O ATOM 285 CB ILE A 18 0.558 -7.239 -9.512 1.00 53.40 C ATOM 286 CG1 ILE A 18 0.333 -6.231 -10.641 1.00 40.40 C ATOM 287 CG2 ILE A 18 1.984 -7.149 -8.991 1.00 2.02 C ATOM 288 CD1 ILE A 18 -0.013 -4.842 -10.151 1.00 42.22 C ATOM 0 H ILE A 18 -1.826 -8.550 -9.778 1.00 35.32 H new ATOM 0 HA ILE A 18 0.901 -8.896 -10.850 1.00 15.04 H new ATOM 0 HB ILE A 18 -0.122 -6.999 -8.695 1.00 53.40 H new ATOM 0 HG12 ILE A 18 1.233 -6.178 -11.254 1.00 40.40 H new ATOM 0 HG13 ILE A 18 -0.470 -6.591 -11.284 1.00 40.40 H new ATOM 0 HG21 ILE A 18 2.183 -6.134 -8.648 1.00 2.02 H new ATOM 0 HG22 ILE A 18 2.113 -7.844 -8.161 1.00 2.02 H new ATOM 0 HG23 ILE A 18 2.680 -7.405 -9.790 1.00 2.02 H new ATOM 0 HD11 ILE A 18 -0.159 -4.181 -11.005 1.00 42.22 H new ATOM 0 HD12 ILE A 18 -0.930 -4.882 -9.562 1.00 42.22 H new ATOM 0 HD13 ILE A 18 0.800 -4.462 -9.532 1.00 42.22 H new ATOM 300 N GLN A 19 1.795 -10.061 -8.752 1.00 22.13 N ATOM 301 CA GLN A 19 2.196 -11.000 -7.711 1.00 24.21 C ATOM 302 C GLN A 19 3.259 -10.387 -6.805 1.00 32.25 C ATOM 303 O GLN A 19 4.332 -10.000 -7.266 1.00 11.34 O ATOM 304 CB GLN A 19 2.726 -12.292 -8.336 1.00 43.35 C ATOM 305 CG GLN A 19 1.649 -13.129 -9.007 1.00 65.13 C ATOM 306 CD GLN A 19 1.013 -12.424 -10.188 1.00 53.34 C ATOM 307 OE1 GLN A 19 1.664 -11.647 -10.887 1.00 63.25 O ATOM 308 NE2 GLN A 19 -0.268 -12.691 -10.418 1.00 3.42 N ATOM 0 H GLN A 19 2.554 -9.758 -9.363 1.00 22.13 H new ATOM 0 HA GLN A 19 1.318 -11.230 -7.107 1.00 24.21 H new ATOM 0 HB2 GLN A 19 3.492 -12.043 -9.071 1.00 43.35 H new ATOM 0 HB3 GLN A 19 3.209 -12.889 -7.562 1.00 43.35 H new ATOM 0 HG2 GLN A 19 2.083 -14.071 -9.342 1.00 65.13 H new ATOM 0 HG3 GLN A 19 0.878 -13.375 -8.277 1.00 65.13 H new ATOM 0 HE21 GLN A 19 -0.770 -13.342 -9.814 1.00 3.42 H new ATOM 0 HE22 GLN A 19 -0.750 -12.245 -11.199 1.00 3.42 H new ATOM 317 N GLN A 20 2.952 -10.303 -5.514 1.00 55.42 N ATOM 318 CA GLN A 20 3.880 -9.735 -4.544 1.00 24.31 C ATOM 319 C GLN A 20 4.333 -10.792 -3.542 1.00 4.02 C ATOM 320 O GLN A 20 4.099 -11.984 -3.735 1.00 61.31 O ATOM 321 CB GLN A 20 3.229 -8.563 -3.808 1.00 21.23 C ATOM 322 CG GLN A 20 2.075 -8.975 -2.908 1.00 61.42 C ATOM 323 CD GLN A 20 1.827 -7.986 -1.787 1.00 54.52 C ATOM 324 OE1 GLN A 20 0.705 -7.515 -1.596 1.00 52.04 O ATOM 325 NE2 GLN A 20 2.875 -7.664 -1.038 1.00 14.11 N ATOM 0 H GLN A 20 2.068 -10.621 -5.116 1.00 55.42 H new ATOM 0 HA GLN A 20 4.755 -9.373 -5.084 1.00 24.31 H new ATOM 0 HB2 GLN A 20 3.985 -8.057 -3.207 1.00 21.23 H new ATOM 0 HB3 GLN A 20 2.868 -7.841 -4.540 1.00 21.23 H new ATOM 0 HG2 GLN A 20 1.170 -9.074 -3.507 1.00 61.42 H new ATOM 0 HG3 GLN A 20 2.284 -9.956 -2.482 1.00 61.42 H new ATOM 0 HE21 GLN A 20 3.787 -8.078 -1.232 1.00 14.11 H new ATOM 0 HE22 GLN A 20 2.768 -7.002 -0.269 1.00 14.11 H new ATOM 397 N VAL A 26 -3.202 -9.801 -7.619 1.00 30.12 N ATOM 398 CA VAL A 26 -3.968 -8.654 -7.146 1.00 75.35 C ATOM 399 C VAL A 26 -4.792 -8.041 -8.274 1.00 24.31 C ATOM 400 O VAL A 26 -4.379 -8.049 -9.434 1.00 24.23 O ATOM 401 CB VAL A 26 -3.049 -7.572 -6.550 1.00 31.01 C ATOM 402 CG1 VAL A 26 -2.515 -6.662 -7.645 1.00 41.23 C ATOM 403 CG2 VAL A 26 -3.790 -6.768 -5.492 1.00 22.53 C ATOM 0 HA VAL A 26 -4.638 -9.020 -6.368 1.00 75.35 H new ATOM 0 HB VAL A 26 -2.201 -8.063 -6.073 1.00 31.01 H new ATOM 0 HG11 VAL A 26 -1.868 -5.904 -7.204 1.00 41.23 H new ATOM 0 HG12 VAL A 26 -1.946 -7.252 -8.363 1.00 41.23 H new ATOM 0 HG13 VAL A 26 -3.348 -6.177 -8.153 1.00 41.23 H new ATOM 0 HG21 VAL A 26 -3.126 -6.008 -5.081 1.00 22.53 H new ATOM 0 HG22 VAL A 26 -4.658 -6.286 -5.943 1.00 22.53 H new ATOM 0 HG23 VAL A 26 -4.118 -7.433 -4.693 1.00 22.53 H new ATOM 413 N PHE A 27 -5.959 -7.510 -7.925 1.00 43.25 N ATOM 414 CA PHE A 27 -6.841 -6.892 -8.908 1.00 73.34 C ATOM 415 C PHE A 27 -6.304 -5.532 -9.343 1.00 62.03 C ATOM 416 O PHE A 27 -6.242 -4.594 -8.549 1.00 5.50 O ATOM 417 CB PHE A 27 -8.250 -6.736 -8.333 1.00 34.21 C ATOM 418 CG PHE A 27 -9.337 -7.112 -9.299 1.00 15.02 C ATOM 419 CD1 PHE A 27 -9.317 -8.339 -9.943 1.00 3.24 C ATOM 420 CD2 PHE A 27 -10.380 -6.239 -9.563 1.00 13.23 C ATOM 421 CE1 PHE A 27 -10.315 -8.687 -10.832 1.00 53.45 C ATOM 422 CE2 PHE A 27 -11.382 -6.581 -10.451 1.00 71.34 C ATOM 423 CZ PHE A 27 -11.350 -7.807 -11.086 1.00 61.33 C ATOM 0 H PHE A 27 -6.316 -7.495 -6.970 1.00 43.25 H new ATOM 0 HA PHE A 27 -6.882 -7.543 -9.782 1.00 73.34 H new ATOM 0 HB2 PHE A 27 -8.339 -7.354 -7.439 1.00 34.21 H new ATOM 0 HB3 PHE A 27 -8.394 -5.702 -8.021 1.00 34.21 H new ATOM 0 HD1 PHE A 27 -8.511 -9.031 -9.747 1.00 3.24 H new ATOM 0 HD2 PHE A 27 -10.410 -5.279 -9.069 1.00 13.23 H new ATOM 0 HE1 PHE A 27 -10.287 -9.646 -11.328 1.00 53.45 H new ATOM 0 HE2 PHE A 27 -12.189 -5.891 -10.648 1.00 71.34 H new ATOM 0 HZ PHE A 27 -12.132 -8.078 -11.780 1.00 61.33 H new ATOM 433 N VAL A 28 -5.916 -5.433 -10.611 1.00 22.51 N ATOM 434 CA VAL A 28 -5.384 -4.189 -11.153 1.00 41.10 C ATOM 435 C VAL A 28 -6.150 -3.761 -12.400 1.00 10.45 C ATOM 436 O VAL A 28 -6.510 -4.590 -13.236 1.00 3.11 O ATOM 437 CB VAL A 28 -3.890 -4.322 -11.503 1.00 22.33 C ATOM 438 CG1 VAL A 28 -3.261 -5.472 -10.730 1.00 40.21 C ATOM 439 CG2 VAL A 28 -3.709 -4.514 -13.001 1.00 3.31 C ATOM 0 H VAL A 28 -5.960 -6.200 -11.282 1.00 22.51 H new ATOM 0 HA VAL A 28 -5.502 -3.431 -10.379 1.00 41.10 H new ATOM 0 HB VAL A 28 -3.383 -3.401 -11.214 1.00 22.33 H new ATOM 0 HG11 VAL A 28 -2.205 -5.551 -10.990 1.00 40.21 H new ATOM 0 HG12 VAL A 28 -3.358 -5.288 -9.660 1.00 40.21 H new ATOM 0 HG13 VAL A 28 -3.768 -6.402 -10.985 1.00 40.21 H new ATOM 0 HG21 VAL A 28 -2.647 -4.606 -13.230 1.00 3.31 H new ATOM 0 HG22 VAL A 28 -4.228 -5.419 -13.317 1.00 3.31 H new ATOM 0 HG23 VAL A 28 -4.121 -3.655 -13.530 1.00 3.31 H new ATOM 449 N HIS A 29 -6.397 -2.460 -12.518 1.00 44.22 N ATOM 450 CA HIS A 29 -7.120 -1.920 -13.664 1.00 62.22 C ATOM 451 C HIS A 29 -6.357 -0.756 -14.289 1.00 1.22 C ATOM 452 O HIS A 29 -5.526 -0.123 -13.636 1.00 74.22 O ATOM 453 CB HIS A 29 -8.517 -1.463 -13.243 1.00 44.32 C ATOM 454 CG HIS A 29 -9.485 -2.590 -13.057 1.00 11.25 C ATOM 455 ND1 HIS A 29 -10.740 -2.606 -13.627 1.00 15.42 N ATOM 456 CD2 HIS A 29 -9.376 -3.745 -12.359 1.00 43.41 C ATOM 457 CE1 HIS A 29 -11.362 -3.721 -13.287 1.00 10.42 C ATOM 458 NE2 HIS A 29 -10.555 -4.430 -12.518 1.00 13.40 N ATOM 0 H HIS A 29 -6.107 -1.761 -11.834 1.00 44.22 H new ATOM 0 HA HIS A 29 -7.214 -2.711 -14.409 1.00 62.22 H new ATOM 0 HB2 HIS A 29 -8.441 -0.902 -12.311 1.00 44.32 H new ATOM 0 HB3 HIS A 29 -8.909 -0.779 -13.996 1.00 44.32 H new ATOM 0 HD2 HIS A 29 -8.521 -4.067 -11.784 1.00 43.41 H new ATOM 0 HE1 HIS A 29 -12.360 -4.004 -13.587 1.00 10.42 H new ATOM 0 HE2 HIS A 29 -10.773 -5.339 -12.109 1.00 13.40 H new ATOM 466 N PHE A 30 -6.644 -0.479 -15.556 1.00 43.14 N ATOM 467 CA PHE A 30 -5.983 0.608 -16.270 1.00 14.22 C ATOM 468 C PHE A 30 -6.362 1.960 -15.672 1.00 4.05 C ATOM 469 O PHE A 30 -5.724 2.976 -15.950 1.00 52.33 O ATOM 470 CB PHE A 30 -6.355 0.573 -17.754 1.00 22.43 C ATOM 471 CG PHE A 30 -7.707 1.158 -18.047 1.00 64.45 C ATOM 472 CD1 PHE A 30 -8.861 0.491 -17.671 1.00 14.03 C ATOM 473 CD2 PHE A 30 -7.823 2.374 -18.701 1.00 24.11 C ATOM 474 CE1 PHE A 30 -10.107 1.027 -17.939 1.00 60.32 C ATOM 475 CE2 PHE A 30 -9.065 2.915 -18.972 1.00 33.33 C ATOM 476 CZ PHE A 30 -10.209 2.240 -18.592 1.00 21.35 C ATOM 0 H PHE A 30 -7.330 -0.992 -16.110 1.00 43.14 H new ATOM 0 HA PHE A 30 -4.906 0.474 -16.169 1.00 14.22 H new ATOM 0 HB2 PHE A 30 -5.601 1.118 -18.322 1.00 22.43 H new ATOM 0 HB3 PHE A 30 -6.332 -0.460 -18.102 1.00 22.43 H new ATOM 0 HD1 PHE A 30 -8.787 -0.459 -17.163 1.00 14.03 H new ATOM 0 HD2 PHE A 30 -6.932 2.905 -19.002 1.00 24.11 H new ATOM 0 HE1 PHE A 30 -10.999 0.498 -17.638 1.00 60.32 H new ATOM 0 HE2 PHE A 30 -9.142 3.865 -19.480 1.00 33.33 H new ATOM 0 HZ PHE A 30 -11.181 2.660 -18.805 1.00 21.35 H new ATOM 486 N THR A 31 -7.405 1.965 -14.847 1.00 64.21 N ATOM 487 CA THR A 31 -7.870 3.190 -14.210 1.00 40.34 C ATOM 488 C THR A 31 -7.210 3.388 -12.850 1.00 54.14 C ATOM 489 O THR A 31 -7.372 4.431 -12.217 1.00 71.04 O ATOM 490 CB THR A 31 -9.400 3.184 -14.030 1.00 62.12 C ATOM 491 OG1 THR A 31 -10.021 2.533 -15.144 1.00 34.43 O ATOM 492 CG2 THR A 31 -9.936 4.602 -13.902 1.00 25.23 C ATOM 0 H THR A 31 -7.944 1.133 -14.605 1.00 64.21 H new ATOM 0 HA THR A 31 -7.592 4.013 -14.868 1.00 40.34 H new ATOM 0 HB THR A 31 -9.634 2.640 -13.115 1.00 62.12 H new ATOM 0 HG1 THR A 31 -9.539 2.761 -15.966 1.00 34.43 H new ATOM 0 HG21 THR A 31 -11.018 4.572 -13.776 1.00 25.23 H new ATOM 0 HG22 THR A 31 -9.483 5.085 -13.036 1.00 25.23 H new ATOM 0 HG23 THR A 31 -9.691 5.166 -14.802 1.00 25.23 H new ATOM 500 N ALA A 32 -6.466 2.381 -12.407 1.00 21.51 N ATOM 501 CA ALA A 32 -5.779 2.445 -11.123 1.00 14.53 C ATOM 502 C ALA A 32 -4.274 2.602 -11.312 1.00 74.11 C ATOM 503 O ALA A 32 -3.552 2.928 -10.370 1.00 25.10 O ATOM 504 CB ALA A 32 -6.083 1.203 -10.298 1.00 53.24 C ATOM 0 H ALA A 32 -6.323 1.510 -12.919 1.00 21.51 H new ATOM 0 HA ALA A 32 -6.145 3.321 -10.588 1.00 14.53 H new ATOM 0 HB1 ALA A 32 -5.563 1.265 -9.342 1.00 53.24 H new ATOM 0 HB2 ALA A 32 -7.157 1.136 -10.123 1.00 53.24 H new ATOM 0 HB3 ALA A 32 -5.747 0.317 -10.837 1.00 53.24 H new ATOM 510 N ILE A 33 -3.809 2.367 -12.534 1.00 60.12 N ATOM 511 CA ILE A 33 -2.390 2.482 -12.846 1.00 2.41 C ATOM 512 C ILE A 33 -1.923 3.931 -12.756 1.00 54.51 C ATOM 513 O ILE A 33 -2.505 4.820 -13.378 1.00 2.13 O ATOM 514 CB ILE A 33 -2.077 1.940 -14.253 1.00 44.41 C ATOM 515 CG1 ILE A 33 -1.962 0.415 -14.222 1.00 31.10 C ATOM 516 CG2 ILE A 33 -0.795 2.562 -14.787 1.00 41.41 C ATOM 517 CD1 ILE A 33 -2.603 -0.263 -15.413 1.00 22.55 C ATOM 0 H ILE A 33 -4.394 2.096 -13.324 1.00 60.12 H new ATOM 0 HA ILE A 33 -1.855 1.884 -12.108 1.00 2.41 H new ATOM 0 HB ILE A 33 -2.895 2.211 -14.921 1.00 44.41 H new ATOM 0 HG12 ILE A 33 -0.908 0.139 -14.180 1.00 31.10 H new ATOM 0 HG13 ILE A 33 -2.426 0.042 -13.309 1.00 31.10 H new ATOM 0 HG21 ILE A 33 -0.587 2.169 -15.782 1.00 41.41 H new ATOM 0 HG22 ILE A 33 -0.911 3.644 -14.841 1.00 41.41 H new ATOM 0 HG23 ILE A 33 0.033 2.319 -14.121 1.00 41.41 H new ATOM 0 HD11 ILE A 33 -2.483 -1.343 -15.325 1.00 22.55 H new ATOM 0 HD12 ILE A 33 -3.664 -0.017 -15.444 1.00 22.55 H new ATOM 0 HD13 ILE A 33 -2.124 0.081 -16.329 1.00 22.55 H new ATOM 529 N GLU A 34 -0.869 4.161 -11.979 1.00 52.14 N ATOM 530 CA GLU A 34 -0.324 5.503 -11.810 1.00 32.14 C ATOM 531 C GLU A 34 1.057 5.614 -12.449 1.00 10.11 C ATOM 532 O GLU A 34 2.068 5.292 -11.826 1.00 64.24 O ATOM 533 CB GLU A 34 -0.241 5.859 -10.324 1.00 2.31 C ATOM 534 CG GLU A 34 -1.493 5.502 -9.541 1.00 70.10 C ATOM 535 CD GLU A 34 -2.060 6.682 -8.776 1.00 43.43 C ATOM 536 OE1 GLU A 34 -1.274 7.398 -8.121 1.00 42.00 O ATOM 537 OE2 GLU A 34 -3.290 6.890 -8.834 1.00 1.32 O ATOM 0 H GLU A 34 -0.376 3.436 -11.457 1.00 52.14 H new ATOM 0 HA GLU A 34 -0.993 6.205 -12.308 1.00 32.14 H new ATOM 0 HB2 GLU A 34 0.612 5.344 -9.883 1.00 2.31 H new ATOM 0 HB3 GLU A 34 -0.054 6.928 -10.225 1.00 2.31 H new ATOM 0 HG2 GLU A 34 -2.250 5.121 -10.227 1.00 70.10 H new ATOM 0 HG3 GLU A 34 -1.263 4.698 -8.842 1.00 70.10 H new ATOM 631 N LEU A 41 1.545 -2.703 -19.290 1.00 64.15 N ATOM 632 CA LEU A 41 2.575 -3.431 -18.558 1.00 24.43 C ATOM 633 C LEU A 41 3.076 -4.625 -19.364 1.00 61.32 C ATOM 634 O LEU A 41 2.435 -5.052 -20.323 1.00 52.34 O ATOM 635 CB LEU A 41 2.031 -3.905 -17.209 1.00 1.22 C ATOM 636 CG LEU A 41 1.727 -2.810 -16.186 1.00 4.42 C ATOM 637 CD1 LEU A 41 2.905 -1.856 -16.060 1.00 1.33 C ATOM 638 CD2 LEU A 41 0.465 -2.053 -16.573 1.00 61.31 C ATOM 0 HA LEU A 41 3.412 -2.754 -18.388 1.00 24.43 H new ATOM 0 HB2 LEU A 41 1.117 -4.472 -17.387 1.00 1.22 H new ATOM 0 HB3 LEU A 41 2.753 -4.594 -16.770 1.00 1.22 H new ATOM 0 HG LEU A 41 1.561 -3.281 -15.217 1.00 4.42 H new ATOM 0 HD11 LEU A 41 2.671 -1.083 -15.328 1.00 1.33 H new ATOM 0 HD12 LEU A 41 3.787 -2.408 -15.736 1.00 1.33 H new ATOM 0 HD13 LEU A 41 3.102 -1.392 -17.026 1.00 1.33 H new ATOM 0 HD21 LEU A 41 0.264 -1.278 -15.833 1.00 61.31 H new ATOM 0 HD22 LEU A 41 0.602 -1.594 -17.552 1.00 61.31 H new ATOM 0 HD23 LEU A 41 -0.377 -2.744 -16.611 1.00 61.31 H new ATOM 650 N ASN A 42 4.225 -5.161 -18.966 1.00 64.44 N ATOM 651 CA ASN A 42 4.812 -6.308 -19.651 1.00 54.24 C ATOM 652 C ASN A 42 5.008 -7.475 -18.689 1.00 15.04 C ATOM 653 O ASN A 42 5.617 -7.323 -17.630 1.00 72.23 O ATOM 654 CB ASN A 42 6.151 -5.921 -20.281 1.00 63.55 C ATOM 655 CG ASN A 42 6.133 -4.523 -20.868 1.00 34.02 C ATOM 656 OD1 ASN A 42 5.234 -4.170 -21.631 1.00 54.01 O ATOM 657 ND2 ASN A 42 7.128 -3.719 -20.513 1.00 23.45 N ATOM 0 H ASN A 42 4.768 -4.820 -18.173 1.00 64.44 H new ATOM 0 HA ASN A 42 4.125 -6.621 -20.437 1.00 54.24 H new ATOM 0 HB2 ASN A 42 6.936 -5.985 -19.527 1.00 63.55 H new ATOM 0 HB3 ASN A 42 6.401 -6.637 -21.064 1.00 63.55 H new ATOM 0 HD21 ASN A 42 7.168 -2.766 -20.876 1.00 23.45 H new ATOM 0 HD22 ASN A 42 7.852 -4.054 -19.878 1.00 23.45 H new ATOM 664 N GLU A 43 4.487 -8.639 -19.064 1.00 71.05 N ATOM 665 CA GLU A 43 4.605 -9.832 -18.234 1.00 12.42 C ATOM 666 C GLU A 43 6.061 -10.093 -17.861 1.00 2.14 C ATOM 667 O GLU A 43 6.931 -10.172 -18.727 1.00 72.42 O ATOM 668 CB GLU A 43 4.028 -11.047 -18.963 1.00 13.14 C ATOM 669 CG GLU A 43 4.203 -12.352 -18.204 1.00 12.44 C ATOM 670 CD GLU A 43 3.590 -13.535 -18.928 1.00 44.40 C ATOM 671 OE1 GLU A 43 2.777 -13.311 -19.848 1.00 72.14 O ATOM 672 OE2 GLU A 43 3.926 -14.684 -18.574 1.00 72.50 O ATOM 0 H GLU A 43 3.979 -8.781 -19.937 1.00 71.05 H new ATOM 0 HA GLU A 43 4.038 -9.664 -17.318 1.00 12.42 H new ATOM 0 HB2 GLU A 43 2.966 -10.881 -19.144 1.00 13.14 H new ATOM 0 HB3 GLU A 43 4.507 -11.136 -19.938 1.00 13.14 H new ATOM 0 HG2 GLU A 43 5.266 -12.537 -18.048 1.00 12.44 H new ATOM 0 HG3 GLU A 43 3.748 -12.258 -17.218 1.00 12.44 H new ATOM 679 N GLY A 44 6.319 -10.225 -16.563 1.00 21.12 N ATOM 680 CA GLY A 44 7.670 -10.475 -16.097 1.00 25.12 C ATOM 681 C GLY A 44 8.327 -9.233 -15.528 1.00 52.21 C ATOM 682 O GLY A 44 9.383 -9.313 -14.902 1.00 41.00 O ATOM 0 H GLY A 44 5.616 -10.163 -15.826 1.00 21.12 H new ATOM 0 HA2 GLY A 44 7.650 -11.253 -15.334 1.00 25.12 H new ATOM 0 HA3 GLY A 44 8.271 -10.854 -16.923 1.00 25.12 H new ATOM 686 N GLU A 45 7.700 -8.081 -15.748 1.00 4.03 N ATOM 687 CA GLU A 45 8.233 -6.816 -15.254 1.00 73.40 C ATOM 688 C GLU A 45 7.750 -6.541 -13.833 1.00 10.41 C ATOM 689 O GLU A 45 6.749 -7.102 -13.385 1.00 43.23 O ATOM 690 CB GLU A 45 7.819 -5.668 -16.177 1.00 34.22 C ATOM 691 CG GLU A 45 8.508 -4.352 -15.858 1.00 64.44 C ATOM 692 CD GLU A 45 8.853 -3.558 -17.103 1.00 55.23 C ATOM 693 OE1 GLU A 45 7.938 -3.300 -17.913 1.00 54.14 O ATOM 694 OE2 GLU A 45 10.036 -3.194 -17.268 1.00 33.44 O ATOM 0 H GLU A 45 6.824 -7.998 -16.264 1.00 4.03 H new ATOM 0 HA GLU A 45 9.321 -6.888 -15.242 1.00 73.40 H new ATOM 0 HB2 GLU A 45 8.041 -5.944 -17.208 1.00 34.22 H new ATOM 0 HB3 GLU A 45 6.740 -5.529 -16.109 1.00 34.22 H new ATOM 0 HG2 GLU A 45 7.861 -3.753 -15.217 1.00 64.44 H new ATOM 0 HG3 GLU A 45 9.419 -4.551 -15.294 1.00 64.44 H new ATOM 701 N HIS A 46 8.469 -5.673 -13.128 1.00 11.21 N ATOM 702 CA HIS A 46 8.115 -5.322 -11.757 1.00 53.22 C ATOM 703 C HIS A 46 7.267 -4.054 -11.723 1.00 3.52 C ATOM 704 O HIS A 46 7.528 -3.100 -12.457 1.00 72.41 O ATOM 705 CB HIS A 46 9.376 -5.129 -10.915 1.00 64.14 C ATOM 706 CG HIS A 46 10.563 -5.882 -11.434 1.00 31.14 C ATOM 707 ND1 HIS A 46 10.871 -7.166 -11.037 1.00 24.13 N ATOM 708 CD2 HIS A 46 11.518 -5.525 -12.324 1.00 22.24 C ATOM 709 CE1 HIS A 46 11.966 -7.566 -11.659 1.00 1.22 C ATOM 710 NE2 HIS A 46 12.378 -6.589 -12.446 1.00 43.41 N ATOM 0 H HIS A 46 9.300 -5.200 -13.483 1.00 11.21 H new ATOM 0 HA HIS A 46 7.530 -6.141 -11.338 1.00 53.22 H new ATOM 0 HB2 HIS A 46 9.618 -4.067 -10.876 1.00 64.14 H new ATOM 0 HB3 HIS A 46 9.173 -5.447 -9.892 1.00 64.14 H new ATOM 0 HD2 HIS A 46 11.590 -4.580 -12.842 1.00 22.24 H new ATOM 0 HE1 HIS A 46 12.443 -8.528 -11.543 1.00 1.22 H new ATOM 0 HE2 HIS A 46 13.201 -6.620 -13.047 1.00 43.41 H new ATOM 718 N VAL A 47 6.251 -4.049 -10.866 1.00 23.45 N ATOM 719 CA VAL A 47 5.366 -2.899 -10.735 1.00 53.52 C ATOM 720 C VAL A 47 4.715 -2.859 -9.357 1.00 74.43 C ATOM 721 O VAL A 47 4.366 -3.897 -8.795 1.00 64.34 O ATOM 722 CB VAL A 47 4.264 -2.913 -11.811 1.00 71.43 C ATOM 723 CG1 VAL A 47 4.876 -2.873 -13.203 1.00 41.32 C ATOM 724 CG2 VAL A 47 3.375 -4.137 -11.646 1.00 42.14 C ATOM 0 H VAL A 47 6.021 -4.830 -10.252 1.00 23.45 H new ATOM 0 HA VAL A 47 5.982 -2.010 -10.868 1.00 53.52 H new ATOM 0 HB VAL A 47 3.647 -2.023 -11.686 1.00 71.43 H new ATOM 0 HG11 VAL A 47 4.082 -2.884 -13.950 1.00 41.32 H new ATOM 0 HG12 VAL A 47 5.467 -1.964 -13.315 1.00 41.32 H new ATOM 0 HG13 VAL A 47 5.518 -3.743 -13.343 1.00 41.32 H new ATOM 0 HG21 VAL A 47 2.602 -4.131 -12.414 1.00 42.14 H new ATOM 0 HG22 VAL A 47 3.977 -5.040 -11.744 1.00 42.14 H new ATOM 0 HG23 VAL A 47 2.908 -4.118 -10.661 1.00 42.14 H new ATOM 734 N GLU A 48 4.553 -1.655 -8.819 1.00 51.30 N ATOM 735 CA GLU A 48 3.943 -1.481 -7.506 1.00 23.02 C ATOM 736 C GLU A 48 2.424 -1.399 -7.618 1.00 13.20 C ATOM 737 O GLU A 48 1.883 -1.123 -8.689 1.00 61.33 O ATOM 738 CB GLU A 48 4.485 -0.219 -6.830 1.00 72.34 C ATOM 739 CG GLU A 48 4.107 -0.104 -5.363 1.00 71.42 C ATOM 740 CD GLU A 48 4.759 1.084 -4.684 1.00 41.32 C ATOM 741 OE1 GLU A 48 5.983 1.032 -4.441 1.00 33.41 O ATOM 742 OE2 GLU A 48 4.045 2.068 -4.396 1.00 70.34 O ATOM 0 H GLU A 48 4.835 -0.786 -9.272 1.00 51.30 H new ATOM 0 HA GLU A 48 4.198 -2.349 -6.898 1.00 23.02 H new ATOM 0 HB2 GLU A 48 5.571 -0.208 -6.918 1.00 72.34 H new ATOM 0 HB3 GLU A 48 4.113 0.656 -7.362 1.00 72.34 H new ATOM 0 HG2 GLU A 48 3.024 -0.018 -5.276 1.00 71.42 H new ATOM 0 HG3 GLU A 48 4.396 -1.018 -4.844 1.00 71.42 H new ATOM 749 N PHE A 49 1.740 -1.640 -6.504 1.00 62.52 N ATOM 750 CA PHE A 49 0.283 -1.596 -6.477 1.00 11.33 C ATOM 751 C PHE A 49 -0.230 -1.469 -5.045 1.00 54.23 C ATOM 752 O PHE A 49 0.178 -2.220 -4.160 1.00 43.42 O ATOM 753 CB PHE A 49 -0.300 -2.851 -7.130 1.00 4.30 C ATOM 754 CG PHE A 49 0.049 -4.120 -6.407 1.00 4.03 C ATOM 755 CD1 PHE A 49 1.258 -4.756 -6.640 1.00 60.12 C ATOM 756 CD2 PHE A 49 -0.831 -4.677 -5.493 1.00 2.31 C ATOM 757 CE1 PHE A 49 1.581 -5.925 -5.977 1.00 1.54 C ATOM 758 CE2 PHE A 49 -0.513 -5.845 -4.826 1.00 1.22 C ATOM 759 CZ PHE A 49 0.695 -6.469 -5.067 1.00 42.13 C ATOM 0 H PHE A 49 2.172 -1.868 -5.608 1.00 62.52 H new ATOM 0 HA PHE A 49 -0.039 -0.720 -7.040 1.00 11.33 H new ATOM 0 HB2 PHE A 49 -1.385 -2.756 -7.177 1.00 4.30 H new ATOM 0 HB3 PHE A 49 0.059 -2.917 -8.157 1.00 4.30 H new ATOM 0 HD1 PHE A 49 1.956 -4.333 -7.348 1.00 60.12 H new ATOM 0 HD2 PHE A 49 -1.777 -4.193 -5.299 1.00 2.31 H new ATOM 0 HE1 PHE A 49 2.525 -6.413 -6.170 1.00 1.54 H new ATOM 0 HE2 PHE A 49 -1.209 -6.269 -4.117 1.00 1.22 H new ATOM 0 HZ PHE A 49 0.947 -7.380 -4.545 1.00 42.13 H new ATOM 769 N GLU A 50 -1.128 -0.513 -4.827 1.00 41.32 N ATOM 770 CA GLU A 50 -1.696 -0.287 -3.503 1.00 42.44 C ATOM 771 C GLU A 50 -3.028 -1.015 -3.351 1.00 51.02 C ATOM 772 O GLU A 50 -4.062 -0.547 -3.827 1.00 15.41 O ATOM 773 CB GLU A 50 -1.890 1.211 -3.256 1.00 64.02 C ATOM 774 CG GLU A 50 -1.079 1.745 -2.088 1.00 25.04 C ATOM 775 CD GLU A 50 -1.883 2.668 -1.193 1.00 45.51 C ATOM 776 OE1 GLU A 50 -1.959 3.876 -1.502 1.00 32.12 O ATOM 777 OE2 GLU A 50 -2.435 2.183 -0.184 1.00 33.31 O ATOM 0 H GLU A 50 -1.477 0.117 -5.549 1.00 41.32 H new ATOM 0 HA GLU A 50 -0.999 -0.683 -2.764 1.00 42.44 H new ATOM 0 HB2 GLU A 50 -1.616 1.758 -4.158 1.00 64.02 H new ATOM 0 HB3 GLU A 50 -2.947 1.407 -3.073 1.00 64.02 H new ATOM 0 HG2 GLU A 50 -0.704 0.908 -1.498 1.00 25.04 H new ATOM 0 HG3 GLU A 50 -0.210 2.281 -2.469 1.00 25.04 H new ATOM 784 N VAL A 51 -2.995 -2.165 -2.685 1.00 5.32 N ATOM 785 CA VAL A 51 -4.198 -2.959 -2.469 1.00 13.52 C ATOM 786 C VAL A 51 -5.228 -2.184 -1.654 1.00 74.23 C ATOM 787 O VAL A 51 -4.948 -1.742 -0.541 1.00 2.30 O ATOM 788 CB VAL A 51 -3.877 -4.280 -1.746 1.00 62.21 C ATOM 789 CG1 VAL A 51 -2.952 -5.141 -2.593 1.00 44.30 C ATOM 790 CG2 VAL A 51 -3.262 -4.005 -0.382 1.00 33.20 C ATOM 0 H VAL A 51 -2.147 -2.568 -2.286 1.00 5.32 H new ATOM 0 HA VAL A 51 -4.610 -3.183 -3.453 1.00 13.52 H new ATOM 0 HB VAL A 51 -4.808 -4.827 -1.596 1.00 62.21 H new ATOM 0 HG11 VAL A 51 -2.736 -6.070 -2.066 1.00 44.30 H new ATOM 0 HG12 VAL A 51 -3.435 -5.367 -3.544 1.00 44.30 H new ATOM 0 HG13 VAL A 51 -2.022 -4.604 -2.777 1.00 44.30 H new ATOM 0 HG21 VAL A 51 -3.042 -4.950 0.115 1.00 33.20 H new ATOM 0 HG22 VAL A 51 -2.340 -3.437 -0.506 1.00 33.20 H new ATOM 0 HG23 VAL A 51 -3.963 -3.431 0.224 1.00 33.20 H new ATOM 800 N GLU A 52 -6.422 -2.025 -2.218 1.00 30.14 N ATOM 801 CA GLU A 52 -7.494 -1.303 -1.543 1.00 33.33 C ATOM 802 C GLU A 52 -8.599 -2.259 -1.100 1.00 42.13 C ATOM 803 O GLU A 52 -8.744 -3.365 -1.622 1.00 43.41 O ATOM 804 CB GLU A 52 -8.074 -0.228 -2.464 1.00 50.00 C ATOM 805 CG GLU A 52 -7.764 1.190 -2.015 1.00 14.04 C ATOM 806 CD GLU A 52 -8.850 2.175 -2.403 1.00 43.30 C ATOM 807 OE1 GLU A 52 -9.552 1.921 -3.404 1.00 11.15 O ATOM 808 OE2 GLU A 52 -8.996 3.201 -1.705 1.00 73.25 O ATOM 0 H GLU A 52 -6.670 -2.386 -3.139 1.00 30.14 H new ATOM 0 HA GLU A 52 -7.074 -0.825 -0.658 1.00 33.33 H new ATOM 0 HB2 GLU A 52 -7.683 -0.375 -3.471 1.00 50.00 H new ATOM 0 HB3 GLU A 52 -9.155 -0.354 -2.520 1.00 50.00 H new ATOM 0 HG2 GLU A 52 -7.635 1.205 -0.933 1.00 14.04 H new ATOM 0 HG3 GLU A 52 -6.818 1.507 -2.453 1.00 14.04 H new ATOM 815 N PRO A 53 -9.397 -1.824 -0.114 1.00 1.11 N ATOM 816 CA PRO A 53 -10.502 -2.624 0.421 1.00 32.43 C ATOM 817 C PRO A 53 -11.648 -2.770 -0.574 1.00 41.44 C ATOM 818 O PRO A 53 -11.660 -3.689 -1.392 1.00 41.32 O ATOM 819 CB PRO A 53 -10.957 -1.827 1.647 1.00 65.43 C ATOM 820 CG PRO A 53 -10.550 -0.424 1.358 1.00 41.33 C ATOM 821 CD PRO A 53 -9.282 -0.517 0.554 1.00 11.25 C ATOM 0 HA PRO A 53 -10.192 -3.644 0.649 1.00 32.43 H new ATOM 0 HB2 PRO A 53 -12.034 -1.905 1.792 1.00 65.43 H new ATOM 0 HB3 PRO A 53 -10.485 -2.197 2.557 1.00 65.43 H new ATOM 0 HG2 PRO A 53 -11.327 0.101 0.802 1.00 41.33 H new ATOM 0 HG3 PRO A 53 -10.387 0.133 2.281 1.00 41.33 H new ATOM 0 HD2 PRO A 53 -9.202 0.297 -0.167 1.00 11.25 H new ATOM 0 HD3 PRO A 53 -8.398 -0.467 1.190 1.00 11.25 H new ATOM 829 N GLY A 54 -12.611 -1.855 -0.500 1.00 25.32 N ATOM 830 CA GLY A 54 -13.747 -1.900 -1.401 1.00 14.23 C ATOM 831 C GLY A 54 -13.453 -1.250 -2.738 1.00 51.31 C ATOM 832 O GLY A 54 -14.091 -0.265 -3.111 1.00 3.44 O ATOM 0 H GLY A 54 -12.624 -1.084 0.168 1.00 25.32 H new ATOM 0 HA2 GLY A 54 -14.038 -2.938 -1.561 1.00 14.23 H new ATOM 0 HA3 GLY A 54 -14.596 -1.399 -0.936 1.00 14.23 H new ATOM 836 N ARG A 55 -12.484 -1.800 -3.461 1.00 62.55 N ATOM 837 CA ARG A 55 -12.104 -1.266 -4.764 1.00 14.13 C ATOM 838 C ARG A 55 -12.001 -2.381 -5.800 1.00 72.11 C ATOM 839 O ARG A 55 -12.395 -2.209 -6.953 1.00 31.51 O ATOM 840 CB ARG A 55 -10.771 -0.522 -4.665 1.00 32.23 C ATOM 841 CG ARG A 55 -10.594 0.554 -5.723 1.00 53.31 C ATOM 842 CD ARG A 55 -11.642 1.648 -5.586 1.00 5.35 C ATOM 843 NE ARG A 55 -11.363 2.786 -6.458 1.00 62.42 N ATOM 844 CZ ARG A 55 -11.484 2.744 -7.780 1.00 44.44 C ATOM 845 NH1 ARG A 55 -11.877 1.629 -8.379 1.00 64.40 N ATOM 846 NH2 ARG A 55 -11.212 3.821 -8.507 1.00 4.24 N ATOM 0 H ARG A 55 -11.947 -2.616 -3.167 1.00 62.55 H new ATOM 0 HA ARG A 55 -12.879 -0.569 -5.083 1.00 14.13 H new ATOM 0 HB2 ARG A 55 -10.692 -0.066 -3.678 1.00 32.23 H new ATOM 0 HB3 ARG A 55 -9.956 -1.241 -4.750 1.00 32.23 H new ATOM 0 HG2 ARG A 55 -9.598 0.990 -5.638 1.00 53.31 H new ATOM 0 HG3 ARG A 55 -10.662 0.106 -6.714 1.00 53.31 H new ATOM 0 HD2 ARG A 55 -12.624 1.241 -5.825 1.00 5.35 H new ATOM 0 HD3 ARG A 55 -11.680 1.986 -4.550 1.00 5.35 H new ATOM 0 HE ARG A 55 -11.059 3.660 -6.029 1.00 62.42 H new ATOM 0 HH11 ARG A 55 -12.088 0.799 -7.825 1.00 64.40 H new ATOM 0 HH12 ARG A 55 -11.969 1.601 -9.394 1.00 64.40 H new ATOM 0 HH21 ARG A 55 -10.910 4.682 -8.050 1.00 4.24 H new ATOM 0 HH22 ARG A 55 -11.305 3.788 -9.522 1.00 4.24 H new ATOM 860 N GLY A 56 -11.468 -3.525 -5.381 1.00 2.44 N ATOM 861 CA GLY A 56 -11.322 -4.651 -6.284 1.00 43.55 C ATOM 862 C GLY A 56 -12.382 -5.711 -6.066 1.00 33.14 C ATOM 863 O GLY A 56 -12.827 -5.931 -4.940 1.00 20.41 O ATOM 0 H GLY A 56 -11.135 -3.692 -4.432 1.00 2.44 H new ATOM 0 HA2 GLY A 56 -11.374 -4.296 -7.313 1.00 43.55 H new ATOM 0 HA3 GLY A 56 -10.336 -5.095 -6.149 1.00 43.55 H new ATOM 867 N GLY A 57 -12.791 -6.370 -7.146 1.00 43.32 N ATOM 868 CA GLY A 57 -13.804 -7.404 -7.046 1.00 11.40 C ATOM 869 C GLY A 57 -13.510 -8.399 -5.941 1.00 43.22 C ATOM 870 O GLY A 57 -14.353 -8.650 -5.080 1.00 50.01 O ATOM 0 H GLY A 57 -12.438 -6.206 -8.089 1.00 43.32 H new ATOM 0 HA2 GLY A 57 -14.774 -6.941 -6.865 1.00 11.40 H new ATOM 0 HA3 GLY A 57 -13.875 -7.932 -7.997 1.00 11.40 H new ATOM 874 N LYS A 58 -12.310 -8.969 -5.965 1.00 61.22 N ATOM 875 CA LYS A 58 -11.905 -9.943 -4.959 1.00 30.52 C ATOM 876 C LYS A 58 -11.549 -9.253 -3.646 1.00 24.51 C ATOM 877 O LYS A 58 -11.372 -9.906 -2.618 1.00 61.43 O ATOM 878 CB LYS A 58 -10.710 -10.758 -5.460 1.00 35.54 C ATOM 879 CG LYS A 58 -10.982 -11.502 -6.756 1.00 31.33 C ATOM 880 CD LYS A 58 -12.145 -12.470 -6.610 1.00 42.23 C ATOM 881 CE LYS A 58 -11.830 -13.573 -5.611 1.00 53.14 C ATOM 882 NZ LYS A 58 -12.873 -14.636 -5.613 1.00 22.21 N ATOM 0 H LYS A 58 -11.600 -8.773 -6.671 1.00 61.22 H new ATOM 0 HA LYS A 58 -12.745 -10.614 -4.780 1.00 30.52 H new ATOM 0 HB2 LYS A 58 -9.861 -10.090 -5.605 1.00 35.54 H new ATOM 0 HB3 LYS A 58 -10.423 -11.476 -4.692 1.00 35.54 H new ATOM 0 HG2 LYS A 58 -11.200 -10.786 -7.549 1.00 31.33 H new ATOM 0 HG3 LYS A 58 -10.088 -12.048 -7.057 1.00 31.33 H new ATOM 0 HD2 LYS A 58 -13.033 -11.927 -6.286 1.00 42.23 H new ATOM 0 HD3 LYS A 58 -12.377 -12.911 -7.580 1.00 42.23 H new ATOM 0 HE2 LYS A 58 -10.862 -14.013 -5.849 1.00 53.14 H new ATOM 0 HE3 LYS A 58 -11.749 -13.146 -4.612 1.00 53.14 H new ATOM 0 HZ1 LYS A 58 -12.623 -15.369 -4.919 1.00 22.21 H new ATOM 0 HZ2 LYS A 58 -13.793 -14.221 -5.361 1.00 22.21 H new ATOM 0 HZ3 LYS A 58 -12.933 -15.061 -6.560 1.00 22.21 H new ATOM 896 N GLY A 59 -11.446 -7.928 -3.688 1.00 21.44 N ATOM 897 CA GLY A 59 -11.112 -7.172 -2.495 1.00 35.34 C ATOM 898 C GLY A 59 -9.912 -6.270 -2.697 1.00 43.31 C ATOM 899 O GLY A 59 -10.042 -5.060 -2.887 1.00 33.24 O ATOM 0 H GLY A 59 -11.588 -7.365 -4.527 1.00 21.44 H new ATOM 0 HA2 GLY A 59 -11.970 -6.569 -2.199 1.00 35.34 H new ATOM 0 HA3 GLY A 59 -10.910 -7.862 -1.676 1.00 35.34 H new ATOM 903 N PRO A 60 -8.708 -6.861 -2.656 1.00 54.11 N ATOM 904 CA PRO A 60 -7.456 -6.120 -2.833 1.00 61.14 C ATOM 905 C PRO A 60 -7.273 -5.625 -4.264 1.00 2.11 C ATOM 906 O PRO A 60 -7.106 -6.420 -5.188 1.00 45.12 O ATOM 907 CB PRO A 60 -6.381 -7.152 -2.483 1.00 1.11 C ATOM 908 CG PRO A 60 -7.019 -8.471 -2.754 1.00 42.40 C ATOM 909 CD PRO A 60 -8.478 -8.298 -2.434 1.00 60.33 C ATOM 0 HA PRO A 60 -7.422 -5.223 -2.215 1.00 61.14 H new ATOM 0 HB2 PRO A 60 -5.486 -7.013 -3.090 1.00 1.11 H new ATOM 0 HB3 PRO A 60 -6.075 -7.067 -1.440 1.00 1.11 H new ATOM 0 HG2 PRO A 60 -6.880 -8.766 -3.794 1.00 42.40 H new ATOM 0 HG3 PRO A 60 -6.575 -9.253 -2.139 1.00 42.40 H new ATOM 0 HD2 PRO A 60 -9.107 -8.910 -3.081 1.00 60.33 H new ATOM 0 HD3 PRO A 60 -8.701 -8.587 -1.407 1.00 60.33 H new ATOM 917 N GLN A 61 -7.305 -4.308 -4.438 1.00 12.41 N ATOM 918 CA GLN A 61 -7.143 -3.708 -5.757 1.00 3.31 C ATOM 919 C GLN A 61 -5.853 -2.897 -5.831 1.00 62.33 C ATOM 920 O GLN A 61 -5.262 -2.557 -4.807 1.00 31.43 O ATOM 921 CB GLN A 61 -8.340 -2.814 -6.085 1.00 11.11 C ATOM 922 CG GLN A 61 -8.727 -2.830 -7.555 1.00 21.31 C ATOM 923 CD GLN A 61 -9.323 -1.515 -8.016 1.00 40.02 C ATOM 924 OE1 GLN A 61 -10.439 -1.474 -8.535 1.00 10.11 O ATOM 925 NE2 GLN A 61 -8.580 -0.430 -7.829 1.00 72.23 N ATOM 0 H GLN A 61 -7.442 -3.636 -3.683 1.00 12.41 H new ATOM 0 HA GLN A 61 -7.088 -4.513 -6.490 1.00 3.31 H new ATOM 0 HB2 GLN A 61 -9.195 -3.133 -5.489 1.00 11.11 H new ATOM 0 HB3 GLN A 61 -8.110 -1.790 -5.790 1.00 11.11 H new ATOM 0 HG2 GLN A 61 -7.846 -3.056 -8.156 1.00 21.31 H new ATOM 0 HG3 GLN A 61 -9.446 -3.631 -7.729 1.00 21.31 H new ATOM 0 HE21 GLN A 61 -7.661 -0.510 -7.395 1.00 72.23 H new ATOM 0 HE22 GLN A 61 -8.929 0.483 -8.120 1.00 72.23 H new ATOM 934 N ALA A 62 -5.421 -2.592 -7.051 1.00 14.55 N ATOM 935 CA ALA A 62 -4.202 -1.820 -7.258 1.00 55.23 C ATOM 936 C ALA A 62 -4.500 -0.325 -7.304 1.00 12.12 C ATOM 937 O ALA A 62 -4.204 0.348 -8.291 1.00 42.22 O ATOM 938 CB ALA A 62 -3.510 -2.261 -8.539 1.00 72.23 C ATOM 0 H ALA A 62 -5.897 -2.868 -7.910 1.00 14.55 H new ATOM 0 HA ALA A 62 -3.536 -2.006 -6.415 1.00 55.23 H new ATOM 0 HB1 ALA A 62 -2.601 -1.676 -8.681 1.00 72.23 H new ATOM 0 HB2 ALA A 62 -3.254 -3.318 -8.469 1.00 72.23 H new ATOM 0 HB3 ALA A 62 -4.178 -2.105 -9.386 1.00 72.23 H new ATOM 944 N LYS A 63 -5.089 0.189 -6.229 1.00 42.43 N ATOM 945 CA LYS A 63 -5.427 1.605 -6.145 1.00 42.23 C ATOM 946 C LYS A 63 -4.288 2.469 -6.678 1.00 22.05 C ATOM 947 O LYS A 63 -4.496 3.333 -7.530 1.00 23.12 O ATOM 948 CB LYS A 63 -5.740 1.991 -4.698 1.00 31.11 C ATOM 949 CG LYS A 63 -5.675 3.486 -4.439 1.00 52.22 C ATOM 950 CD LYS A 63 -6.586 4.255 -5.381 1.00 53.21 C ATOM 951 CE LYS A 63 -8.044 3.869 -5.186 1.00 33.45 C ATOM 952 NZ LYS A 63 -8.967 4.828 -5.853 1.00 0.32 N ATOM 0 H LYS A 63 -5.342 -0.354 -5.404 1.00 42.43 H new ATOM 0 HA LYS A 63 -6.310 1.779 -6.760 1.00 42.23 H new ATOM 0 HB2 LYS A 63 -6.736 1.629 -4.442 1.00 31.11 H new ATOM 0 HB3 LYS A 63 -5.037 1.485 -4.036 1.00 31.11 H new ATOM 0 HG2 LYS A 63 -5.961 3.690 -3.407 1.00 52.22 H new ATOM 0 HG3 LYS A 63 -4.649 3.833 -4.560 1.00 52.22 H new ATOM 0 HD2 LYS A 63 -6.466 5.325 -5.212 1.00 53.21 H new ATOM 0 HD3 LYS A 63 -6.292 4.061 -6.412 1.00 53.21 H new ATOM 0 HE2 LYS A 63 -8.211 2.868 -5.584 1.00 33.45 H new ATOM 0 HE3 LYS A 63 -8.270 3.830 -4.120 1.00 33.45 H new ATOM 0 HZ1 LYS A 63 -9.792 4.997 -5.243 1.00 0.32 H new ATOM 0 HZ2 LYS A 63 -8.471 5.726 -6.022 1.00 0.32 H new ATOM 0 HZ3 LYS A 63 -9.283 4.431 -6.761 1.00 0.32 H new ATOM 966 N LYS A 64 -3.083 2.229 -6.171 1.00 11.53 N ATOM 967 CA LYS A 64 -1.910 2.983 -6.597 1.00 2.05 C ATOM 968 C LYS A 64 -0.853 2.056 -7.189 1.00 32.11 C ATOM 969 O LYS A 64 -0.118 1.390 -6.460 1.00 10.03 O ATOM 970 CB LYS A 64 -1.320 3.758 -5.416 1.00 63.30 C ATOM 971 CG LYS A 64 -0.955 5.193 -5.752 1.00 10.40 C ATOM 972 CD LYS A 64 -1.486 6.162 -4.709 1.00 3.34 C ATOM 973 CE LYS A 64 -3.005 6.221 -4.725 1.00 15.33 C ATOM 974 NZ LYS A 64 -3.568 6.392 -3.357 1.00 34.13 N ATOM 0 H LYS A 64 -2.893 1.518 -5.465 1.00 11.53 H new ATOM 0 HA LYS A 64 -2.222 3.688 -7.367 1.00 2.05 H new ATOM 0 HB2 LYS A 64 -2.039 3.757 -4.596 1.00 63.30 H new ATOM 0 HB3 LYS A 64 -0.430 3.239 -5.060 1.00 63.30 H new ATOM 0 HG2 LYS A 64 0.129 5.288 -5.819 1.00 10.40 H new ATOM 0 HG3 LYS A 64 -1.359 5.453 -6.730 1.00 10.40 H new ATOM 0 HD2 LYS A 64 -1.143 5.858 -3.720 1.00 3.34 H new ATOM 0 HD3 LYS A 64 -1.080 7.156 -4.895 1.00 3.34 H new ATOM 0 HE2 LYS A 64 -3.330 7.047 -5.357 1.00 15.33 H new ATOM 0 HE3 LYS A 64 -3.399 5.307 -5.168 1.00 15.33 H new ATOM 0 HZ1 LYS A 64 -4.606 6.428 -3.411 1.00 34.13 H new ATOM 0 HZ2 LYS A 64 -3.280 5.591 -2.760 1.00 34.13 H new ATOM 0 HZ3 LYS A 64 -3.212 7.277 -2.943 1.00 34.13 H new ATOM 988 N VAL A 65 -0.782 2.019 -8.516 1.00 22.33 N ATOM 989 CA VAL A 65 0.187 1.175 -9.206 1.00 13.21 C ATOM 990 C VAL A 65 1.348 2.002 -9.748 1.00 34.33 C ATOM 991 O VAL A 65 1.164 3.140 -10.180 1.00 22.23 O ATOM 992 CB VAL A 65 -0.467 0.405 -10.368 1.00 53.03 C ATOM 993 CG1 VAL A 65 0.319 0.609 -11.654 1.00 43.30 C ATOM 994 CG2 VAL A 65 -0.579 -1.074 -10.031 1.00 64.10 C ATOM 0 H VAL A 65 -1.383 2.563 -9.134 1.00 22.33 H new ATOM 0 HA VAL A 65 0.564 0.461 -8.474 1.00 13.21 H new ATOM 0 HB VAL A 65 -1.473 0.797 -10.519 1.00 53.03 H new ATOM 0 HG11 VAL A 65 -0.158 0.057 -12.464 1.00 43.30 H new ATOM 0 HG12 VAL A 65 0.342 1.670 -11.902 1.00 43.30 H new ATOM 0 HG13 VAL A 65 1.338 0.246 -11.519 1.00 43.30 H new ATOM 0 HG21 VAL A 65 -1.043 -1.603 -10.863 1.00 64.10 H new ATOM 0 HG22 VAL A 65 0.415 -1.483 -9.851 1.00 64.10 H new ATOM 0 HG23 VAL A 65 -1.189 -1.198 -9.137 1.00 64.10 H new ATOM 1004 N ARG A 66 2.543 1.421 -9.722 1.00 12.10 N ATOM 1005 CA ARG A 66 3.735 2.104 -10.210 1.00 53.31 C ATOM 1006 C ARG A 66 4.543 1.196 -11.131 1.00 63.43 C ATOM 1007 O ARG A 66 4.474 -0.029 -11.029 1.00 32.35 O ATOM 1008 CB ARG A 66 4.603 2.562 -9.037 1.00 30.54 C ATOM 1009 CG ARG A 66 3.811 3.187 -7.900 1.00 33.40 C ATOM 1010 CD ARG A 66 4.728 3.785 -6.845 1.00 11.30 C ATOM 1011 NE ARG A 66 3.990 4.576 -5.863 1.00 61.51 N ATOM 1012 CZ ARG A 66 4.565 5.439 -5.033 1.00 53.13 C ATOM 1013 NH1 ARG A 66 5.877 5.623 -5.067 1.00 63.01 N ATOM 1014 NH2 ARG A 66 3.826 6.121 -4.168 1.00 12.43 N ATOM 0 H ARG A 66 2.711 0.479 -9.368 1.00 12.10 H new ATOM 0 HA ARG A 66 3.415 2.977 -10.779 1.00 53.31 H new ATOM 0 HB2 ARG A 66 5.160 1.708 -8.653 1.00 30.54 H new ATOM 0 HB3 ARG A 66 5.335 3.284 -9.398 1.00 30.54 H new ATOM 0 HG2 ARG A 66 3.155 3.963 -8.295 1.00 33.40 H new ATOM 0 HG3 ARG A 66 3.172 2.432 -7.442 1.00 33.40 H new ATOM 0 HD2 ARG A 66 5.265 2.985 -6.336 1.00 11.30 H new ATOM 0 HD3 ARG A 66 5.476 4.414 -7.329 1.00 11.30 H new ATOM 0 HE ARG A 66 2.978 4.459 -5.812 1.00 61.51 H new ATOM 0 HH11 ARG A 66 6.448 5.101 -5.732 1.00 63.01 H new ATOM 0 HH12 ARG A 66 6.316 6.286 -4.428 1.00 63.01 H new ATOM 0 HH21 ARG A 66 2.816 5.983 -4.140 1.00 12.43 H new ATOM 0 HH22 ARG A 66 4.268 6.784 -3.531 1.00 12.43 H new ATOM 1028 N ARG A 67 5.309 1.804 -12.031 1.00 50.11 N ATOM 1029 CA ARG A 67 6.129 1.050 -12.971 1.00 42.25 C ATOM 1030 C ARG A 67 7.527 0.815 -12.406 1.00 70.24 C ATOM 1031 O ARG A 67 8.168 1.739 -11.906 1.00 4.11 O ATOM 1032 CB ARG A 67 6.225 1.792 -14.306 1.00 22.20 C ATOM 1033 CG ARG A 67 7.003 3.095 -14.224 1.00 14.42 C ATOM 1034 CD ARG A 67 7.002 3.829 -15.556 1.00 2.23 C ATOM 1035 NE ARG A 67 7.550 3.009 -16.633 1.00 33.23 N ATOM 1036 CZ ARG A 67 7.474 3.337 -17.918 1.00 2.13 C ATOM 1037 NH1 ARG A 67 6.878 4.463 -18.284 1.00 15.13 N ATOM 1038 NH2 ARG A 67 7.997 2.538 -18.840 1.00 14.44 N ATOM 0 H ARG A 67 5.379 2.817 -12.129 1.00 50.11 H new ATOM 0 HA ARG A 67 5.654 0.082 -13.134 1.00 42.25 H new ATOM 0 HB2 ARG A 67 6.699 1.141 -15.040 1.00 22.20 H new ATOM 0 HB3 ARG A 67 5.219 2.002 -14.669 1.00 22.20 H new ATOM 0 HG2 ARG A 67 6.567 3.733 -13.455 1.00 14.42 H new ATOM 0 HG3 ARG A 67 8.030 2.889 -13.922 1.00 14.42 H new ATOM 0 HD2 ARG A 67 5.983 4.123 -15.807 1.00 2.23 H new ATOM 0 HD3 ARG A 67 7.585 4.745 -15.465 1.00 2.23 H new ATOM 0 HE ARG A 67 8.017 2.137 -16.385 1.00 33.23 H new ATOM 0 HH11 ARG A 67 6.476 5.080 -17.578 1.00 15.13 H new ATOM 0 HH12 ARG A 67 6.821 4.712 -19.271 1.00 15.13 H new ATOM 0 HH21 ARG A 67 8.458 1.671 -18.562 1.00 14.44 H new ATOM 0 HH22 ARG A 67 7.938 2.791 -19.826 1.00 14.44 H new ATOM 1052 N ILE A 68 7.992 -0.427 -12.490 1.00 32.22 N ATOM 1053 CA ILE A 68 9.313 -0.783 -11.988 1.00 30.25 C ATOM 1054 C ILE A 68 10.023 -1.740 -12.939 1.00 23.11 C ATOM 1055 O ILE A 68 9.906 -2.959 -12.812 1.00 63.14 O ATOM 1056 CB ILE A 68 9.229 -1.432 -10.593 1.00 42.51 C ATOM 1057 CG1 ILE A 68 8.560 -0.477 -9.602 1.00 44.31 C ATOM 1058 CG2 ILE A 68 10.617 -1.822 -10.106 1.00 74.34 C ATOM 1059 CD1 ILE A 68 9.544 0.313 -8.767 1.00 15.31 C ATOM 0 H ILE A 68 7.473 -1.203 -12.901 1.00 32.22 H new ATOM 0 HA ILE A 68 9.883 0.143 -11.916 1.00 30.25 H new ATOM 0 HB ILE A 68 8.623 -2.335 -10.664 1.00 42.51 H new ATOM 0 HG12 ILE A 68 7.923 0.216 -10.151 1.00 44.31 H new ATOM 0 HG13 ILE A 68 7.911 -1.050 -8.939 1.00 44.31 H new ATOM 0 HG21 ILE A 68 10.541 -2.279 -9.119 1.00 74.34 H new ATOM 0 HG22 ILE A 68 11.060 -2.534 -10.803 1.00 74.34 H new ATOM 0 HG23 ILE A 68 11.245 -0.933 -10.047 1.00 74.34 H new ATOM 0 HD11 ILE A 68 9.000 0.969 -8.087 1.00 15.31 H new ATOM 0 HD12 ILE A 68 10.165 -0.373 -8.190 1.00 15.31 H new ATOM 0 HD13 ILE A 68 10.177 0.913 -9.421 1.00 15.31 H new