USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 338 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 28 HIS : no HD1:sc= -0.153 X(o=-0.35,f=-0.22) USER MOD Set 1.2: A 31 TYR OH : rot 150:sc= -0.199 USER MOD Single : A 1 TYR N :NH3+ 130:sc= 0.0632 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0159 X(o=-0.016,f=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.687 X(o=-0.69,f=-0.39) USER MOD Single : A 7 ASN :FLIP amide:sc= 0.302 F(o=-0.33,f=0.3) USER MOD Single : A 9 GLN : amide:sc= -0.0156 X(o=-0.016,f=-0.23) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -65:sc= 1.19 USER MOD Single : A 22 THR OG1 : rot 169:sc= 1.49 USER MOD Single : A 24 GLN :FLIP amide:sc= -0.0492 F(o=-0.57,f=-0.049) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0755) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -1.52 K(o=-1.5,f=-2.7) USER MOD Single : A 34 THR OG1 : rot 100:sc= -1.09 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= -0.0893 K(o=-0.089,f=-1.7) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -156:sc= -0.129 (180deg=-0.702) USER MOD Single : A 48 SER OG : rot 53:sc= 1.01 USER MOD Single : A 50 GLN : amide:sc= -1.09 K(o=-1.1,f=-3.4!) USER MOD Single : A 52 TYR OH : rot 104:sc= 0.142 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 24.697 0.119 14.401 1.00 65.10 N1+ ATOM 2 CA TYR A 1 24.800 0.419 12.977 1.00 3.31 C ATOM 3 C TYR A 1 23.492 0.103 12.258 1.00 11.54 C ATOM 4 O TYR A 1 22.705 -0.727 12.713 1.00 42.04 O ATOM 5 CB TYR A 1 25.944 -0.377 12.348 1.00 23.35 C ATOM 6 CG TYR A 1 26.291 0.066 10.945 1.00 2.53 C ATOM 7 CD1 TYR A 1 27.003 1.239 10.722 1.00 61.34 C ATOM 8 CD2 TYR A 1 25.907 -0.686 9.842 1.00 32.13 C ATOM 9 CE1 TYR A 1 27.321 1.649 9.441 1.00 31.32 C ATOM 10 CE2 TYR A 1 26.222 -0.284 8.559 1.00 61.44 C ATOM 11 CZ TYR A 1 26.929 0.883 8.363 1.00 34.43 C ATOM 12 OH TYR A 1 27.244 1.286 7.086 1.00 11.32 O ATOM 0 H1 TYR A 1 25.508 -0.463 14.693 1.00 65.10 H new ATOM 0 H2 TYR A 1 24.694 1.006 14.943 1.00 65.10 H new ATOM 0 H3 TYR A 1 23.815 -0.401 14.583 1.00 65.10 H new ATOM 0 HA TYR A 1 25.005 1.484 12.870 1.00 3.31 H new ATOM 0 HB2 TYR A 1 26.829 -0.285 12.978 1.00 23.35 H new ATOM 0 HB3 TYR A 1 25.674 -1.433 12.330 1.00 23.35 H new ATOM 0 HD1 TYR A 1 27.313 1.840 11.564 1.00 61.34 H new ATOM 0 HD2 TYR A 1 25.353 -1.601 9.990 1.00 32.13 H new ATOM 0 HE1 TYR A 1 27.873 2.564 9.285 1.00 31.32 H new ATOM 0 HE2 TYR A 1 25.916 -0.881 7.713 1.00 61.44 H new ATOM 0 HH TYR A 1 26.896 0.634 6.442 1.00 11.32 H new ATOM 21 N ARG A 2 23.266 0.774 11.134 1.00 51.34 N ATOM 22 CA ARG A 2 22.053 0.567 10.350 1.00 3.12 C ATOM 23 C ARG A 2 22.388 0.349 8.878 1.00 55.11 C ATOM 24 O ARG A 2 23.473 0.705 8.419 1.00 72.25 O ATOM 25 CB ARG A 2 21.114 1.766 10.499 1.00 64.11 C ATOM 26 CG ARG A 2 21.758 3.093 10.131 1.00 3.31 C ATOM 27 CD ARG A 2 21.677 3.357 8.636 1.00 75.25 C ATOM 28 NE ARG A 2 21.642 4.784 8.332 1.00 3.43 N ATOM 29 CZ ARG A 2 20.612 5.573 8.622 1.00 41.23 C ATOM 30 NH1 ARG A 2 19.539 5.073 9.219 1.00 2.04 N ATOM 31 NH2 ARG A 2 20.656 6.863 8.315 1.00 53.21 N ATOM 0 H ARG A 2 23.907 1.466 10.745 1.00 51.34 H new ATOM 0 HA ARG A 2 21.554 -0.326 10.727 1.00 3.12 H new ATOM 0 HB2 ARG A 2 20.237 1.611 9.870 1.00 64.11 H new ATOM 0 HB3 ARG A 2 20.763 1.816 11.530 1.00 64.11 H new ATOM 0 HG2 ARG A 2 21.264 3.900 10.671 1.00 3.31 H new ATOM 0 HG3 ARG A 2 22.802 3.091 10.445 1.00 3.31 H new ATOM 0 HD2 ARG A 2 22.535 2.902 8.141 1.00 75.25 H new ATOM 0 HD3 ARG A 2 20.785 2.879 8.232 1.00 75.25 H new ATOM 0 HE ARG A 2 22.452 5.199 7.872 1.00 3.43 H new ATOM 0 HH11 ARG A 2 19.503 4.082 9.456 1.00 2.04 H new ATOM 0 HH12 ARG A 2 18.750 5.680 9.441 1.00 2.04 H new ATOM 0 HH21 ARG A 2 21.481 7.250 7.856 1.00 53.21 H new ATOM 0 HH22 ARG A 2 19.865 7.468 8.538 1.00 53.21 H new ATOM 42 N GLN A 3 21.448 -0.239 8.144 1.00 22.42 N ATOM 43 CA GLN A 3 21.644 -0.506 6.724 1.00 44.20 C ATOM 44 C GLN A 3 20.631 0.261 5.881 1.00 72.10 C ATOM 45 O GLN A 3 19.797 0.995 6.410 1.00 31.31 O ATOM 46 CB GLN A 3 21.528 -2.005 6.444 1.00 33.25 C ATOM 47 CG GLN A 3 22.737 -2.805 6.900 1.00 22.22 C ATOM 48 CD GLN A 3 22.782 -4.193 6.292 1.00 31.43 C ATOM 49 OE1 GLN A 3 22.637 -5.195 6.994 1.00 42.13 O ATOM 50 NE2 GLN A 3 22.981 -4.260 4.981 1.00 25.32 N ATOM 0 H GLN A 3 20.544 -0.539 8.509 1.00 22.42 H new ATOM 0 HA GLN A 3 22.644 -0.170 6.452 1.00 44.20 H new ATOM 0 HB2 GLN A 3 20.639 -2.391 6.942 1.00 33.25 H new ATOM 0 HB3 GLN A 3 21.385 -2.156 5.374 1.00 33.25 H new ATOM 0 HG2 GLN A 3 23.646 -2.266 6.633 1.00 22.22 H new ATOM 0 HG3 GLN A 3 22.723 -2.889 7.987 1.00 22.22 H new ATOM 0 HE21 GLN A 3 23.096 -3.404 4.438 1.00 25.32 H new ATOM 0 HE22 GLN A 3 23.019 -5.167 4.517 1.00 25.32 H new ATOM 57 N SER A 4 20.710 0.087 4.566 1.00 65.50 N ATOM 58 CA SER A 4 19.802 0.765 3.648 1.00 1.03 C ATOM 59 C SER A 4 18.522 -0.041 3.455 1.00 70.05 C ATOM 60 O SER A 4 18.328 -1.079 4.087 1.00 64.22 O ATOM 61 CB SER A 4 20.484 0.994 2.298 1.00 34.41 C ATOM 62 OG SER A 4 20.294 2.324 1.849 1.00 24.43 O ATOM 0 H SER A 4 21.394 -0.518 4.112 1.00 65.50 H new ATOM 0 HA SER A 4 19.540 1.730 4.082 1.00 1.03 H new ATOM 0 HB2 SER A 4 21.550 0.786 2.386 1.00 34.41 H new ATOM 0 HB3 SER A 4 20.083 0.298 1.562 1.00 34.41 H new ATOM 0 HG SER A 4 20.741 2.445 0.985 1.00 24.43 H new ATOM 67 N MET A 5 17.651 0.445 2.576 1.00 31.41 N ATOM 68 CA MET A 5 16.389 -0.231 2.298 1.00 20.10 C ATOM 69 C MET A 5 16.389 -0.826 0.894 1.00 65.43 C ATOM 70 O MET A 5 16.579 -0.114 -0.092 1.00 62.44 O ATOM 71 CB MET A 5 15.220 0.743 2.452 1.00 41.34 C ATOM 72 CG MET A 5 14.781 0.945 3.892 1.00 20.24 C ATOM 73 SD MET A 5 13.373 2.061 4.041 1.00 73.44 S ATOM 74 CE MET A 5 12.895 1.778 5.744 1.00 2.40 C ATOM 0 H MET A 5 17.796 1.304 2.045 1.00 31.41 H new ATOM 0 HA MET A 5 16.274 -1.042 3.017 1.00 20.10 H new ATOM 0 HB2 MET A 5 15.503 1.707 2.029 1.00 41.34 H new ATOM 0 HB3 MET A 5 14.374 0.376 1.871 1.00 41.34 H new ATOM 0 HG2 MET A 5 14.522 -0.020 4.327 1.00 20.24 H new ATOM 0 HG3 MET A 5 15.616 1.341 4.470 1.00 20.24 H new ATOM 0 HE1 MET A 5 12.034 2.400 5.988 1.00 2.40 H new ATOM 0 HE2 MET A 5 12.635 0.728 5.879 1.00 2.40 H new ATOM 0 HE3 MET A 5 13.725 2.034 6.402 1.00 2.40 H new ATOM 82 N ASN A 6 16.177 -2.135 0.810 1.00 14.11 N ATOM 83 CA ASN A 6 16.153 -2.826 -0.474 1.00 72.33 C ATOM 84 C ASN A 6 15.168 -3.990 -0.447 1.00 53.14 C ATOM 85 O ASN A 6 14.454 -4.191 0.534 1.00 63.43 O ATOM 86 CB ASN A 6 17.552 -3.335 -0.828 1.00 72.21 C ATOM 87 CG ASN A 6 18.541 -2.205 -1.045 1.00 75.11 C ATOM 88 OD1 ASN A 6 19.568 -2.127 -0.371 1.00 43.12 O ATOM 89 ND2 ASN A 6 18.233 -1.323 -1.988 1.00 41.21 N ATOM 0 H ASN A 6 16.019 -2.739 1.617 1.00 14.11 H new ATOM 0 HA ASN A 6 15.828 -2.116 -1.235 1.00 72.33 H new ATOM 0 HB2 ASN A 6 17.913 -3.982 -0.029 1.00 72.21 H new ATOM 0 HB3 ASN A 6 17.497 -3.944 -1.730 1.00 72.21 H new ATOM 0 HD21 ASN A 6 18.859 -0.541 -2.179 1.00 41.21 H new ATOM 0 HD22 ASN A 6 17.370 -1.428 -2.522 1.00 41.21 H new ATOM 95 N ASN A 7 15.135 -4.756 -1.534 1.00 0.23 N ATOM 96 CA ASN A 7 14.238 -5.901 -1.636 1.00 14.34 C ATOM 97 C ASN A 7 14.406 -6.606 -2.978 1.00 60.31 C ATOM 98 O ASN A 7 14.627 -5.965 -4.005 1.00 32.10 O ATOM 99 CB ASN A 7 12.785 -5.454 -1.461 1.00 11.22 C ATOM 100 CG ASN A 7 11.796 -6.509 -1.918 1.00 2.40 C ATOM 101 OD1 ASN A 7 11.101 -6.232 -3.014 1.00 71.32 O flip ATOM 102 ND2 ASN A 7 11.660 -7.560 -1.292 1.00 42.15 N flip ATOM 0 H ASN A 7 15.719 -4.604 -2.356 1.00 0.23 H new ATOM 0 HA ASN A 7 14.494 -6.603 -0.842 1.00 14.34 H new ATOM 0 HB2 ASN A 7 12.604 -5.220 -0.412 1.00 11.22 H new ATOM 0 HB3 ASN A 7 12.620 -4.536 -2.025 1.00 11.22 H new ATOM 0 HD21 ASN A 7 12.216 -7.730 -0.454 1.00 42.15 H new ATOM 0 HD22 ASN A 7 10.991 -8.261 -1.611 1.00 42.15 H new ATOM 108 N PHE A 8 14.300 -7.931 -2.961 1.00 10.11 N ATOM 109 CA PHE A 8 14.442 -8.724 -4.176 1.00 74.51 C ATOM 110 C PHE A 8 13.429 -8.289 -5.231 1.00 73.01 C ATOM 111 O PHE A 8 12.683 -7.331 -5.031 1.00 21.03 O ATOM 112 CB PHE A 8 14.261 -10.211 -3.863 1.00 73.42 C ATOM 113 CG PHE A 8 13.084 -10.499 -2.976 1.00 54.41 C ATOM 114 CD1 PHE A 8 11.795 -10.212 -3.398 1.00 13.21 C ATOM 115 CD2 PHE A 8 13.264 -11.055 -1.720 1.00 70.04 C ATOM 116 CE1 PHE A 8 10.709 -10.475 -2.585 1.00 61.51 C ATOM 117 CE2 PHE A 8 12.182 -11.322 -0.903 1.00 43.33 C ATOM 118 CZ PHE A 8 10.903 -11.030 -1.335 1.00 52.33 C ATOM 0 H PHE A 8 14.116 -8.477 -2.120 1.00 10.11 H new ATOM 0 HA PHE A 8 15.445 -8.561 -4.571 1.00 74.51 H new ATOM 0 HB2 PHE A 8 14.144 -10.759 -4.798 1.00 73.42 H new ATOM 0 HB3 PHE A 8 15.166 -10.586 -3.385 1.00 73.42 H new ATOM 0 HD1 PHE A 8 11.638 -9.778 -4.374 1.00 13.21 H new ATOM 0 HD2 PHE A 8 14.262 -11.283 -1.375 1.00 70.04 H new ATOM 0 HE1 PHE A 8 9.710 -10.247 -2.926 1.00 61.51 H new ATOM 0 HE2 PHE A 8 12.336 -11.759 0.073 1.00 43.33 H new ATOM 0 HZ PHE A 8 10.056 -11.235 -0.697 1.00 52.33 H new ATOM 127 N GLN A 9 13.411 -8.999 -6.355 1.00 35.24 N ATOM 128 CA GLN A 9 12.491 -8.685 -7.441 1.00 40.13 C ATOM 129 C GLN A 9 11.052 -8.999 -7.045 1.00 11.15 C ATOM 130 O GLN A 9 10.194 -8.116 -7.035 1.00 62.31 O ATOM 131 CB GLN A 9 12.868 -9.470 -8.699 1.00 32.01 C ATOM 132 CG GLN A 9 14.365 -9.529 -8.953 1.00 31.02 C ATOM 133 CD GLN A 9 14.725 -9.233 -10.395 1.00 52.45 C ATOM 134 OE1 GLN A 9 14.028 -9.655 -11.320 1.00 43.31 O ATOM 135 NE2 GLN A 9 15.817 -8.505 -10.597 1.00 22.42 N ATOM 0 H GLN A 9 14.023 -9.795 -6.537 1.00 35.24 H new ATOM 0 HA GLN A 9 12.566 -7.618 -7.649 1.00 40.13 H new ATOM 0 HB2 GLN A 9 12.482 -10.486 -8.613 1.00 32.01 H new ATOM 0 HB3 GLN A 9 12.379 -9.016 -9.561 1.00 32.01 H new ATOM 0 HG2 GLN A 9 14.868 -8.813 -8.303 1.00 31.02 H new ATOM 0 HG3 GLN A 9 14.736 -10.518 -8.686 1.00 31.02 H new ATOM 0 HE21 GLN A 9 16.365 -8.176 -9.802 1.00 22.42 H new ATOM 0 HE22 GLN A 9 16.108 -8.275 -11.547 1.00 22.42 H new ATOM 142 N GLY A 10 10.794 -10.261 -6.717 1.00 20.12 N ATOM 143 CA GLY A 10 9.458 -10.668 -6.325 1.00 73.30 C ATOM 144 C GLY A 10 9.323 -12.173 -6.200 1.00 50.22 C ATOM 145 O GLY A 10 8.750 -12.827 -7.073 1.00 14.45 O ATOM 0 H GLY A 10 11.487 -11.009 -6.716 1.00 20.12 H new ATOM 0 HA2 GLY A 10 9.205 -10.203 -5.372 1.00 73.30 H new ATOM 0 HA3 GLY A 10 8.740 -10.302 -7.059 1.00 73.30 H new ATOM 149 N LEU A 11 9.854 -12.725 -5.115 1.00 61.42 N ATOM 150 CA LEU A 11 9.792 -14.164 -4.881 1.00 34.32 C ATOM 151 C LEU A 11 8.868 -14.485 -3.710 1.00 71.14 C ATOM 152 O LEU A 11 7.986 -15.337 -3.819 1.00 32.43 O ATOM 153 CB LEU A 11 11.192 -14.717 -4.608 1.00 15.03 C ATOM 154 CG LEU A 11 12.135 -13.801 -3.828 1.00 14.31 C ATOM 155 CD1 LEU A 11 12.864 -14.581 -2.745 1.00 74.13 C ATOM 156 CD2 LEU A 11 13.129 -13.134 -4.768 1.00 33.24 C ATOM 0 H LEU A 11 10.332 -12.199 -4.384 1.00 61.42 H new ATOM 0 HA LEU A 11 9.390 -14.637 -5.777 1.00 34.32 H new ATOM 0 HB2 LEU A 11 11.090 -15.653 -4.059 1.00 15.03 H new ATOM 0 HB3 LEU A 11 11.659 -14.957 -5.563 1.00 15.03 H new ATOM 0 HG LEU A 11 11.540 -13.024 -3.348 1.00 14.31 H new ATOM 0 HD11 LEU A 11 13.530 -13.912 -2.201 1.00 74.13 H new ATOM 0 HD12 LEU A 11 12.138 -15.010 -2.055 1.00 74.13 H new ATOM 0 HD13 LEU A 11 13.447 -15.381 -3.202 1.00 74.13 H new ATOM 0 HD21 LEU A 11 13.792 -12.486 -4.196 1.00 33.24 H new ATOM 0 HD22 LEU A 11 13.718 -13.898 -5.276 1.00 33.24 H new ATOM 0 HD23 LEU A 11 12.590 -12.540 -5.506 1.00 33.24 H new ATOM 167 N ARG A 12 9.076 -13.796 -2.593 1.00 34.30 N ATOM 168 CA ARG A 12 8.261 -14.007 -1.403 1.00 32.42 C ATOM 169 C ARG A 12 7.216 -12.905 -1.256 1.00 40.02 C ATOM 170 O ARG A 12 6.602 -12.754 -0.200 1.00 63.24 O ATOM 171 CB ARG A 12 9.145 -14.056 -0.155 1.00 61.01 C ATOM 172 CG ARG A 12 10.099 -15.239 -0.131 1.00 31.22 C ATOM 173 CD ARG A 12 11.126 -15.104 0.983 1.00 34.10 C ATOM 174 NE ARG A 12 12.189 -16.099 0.871 1.00 12.13 N ATOM 175 CZ ARG A 12 12.032 -17.381 1.182 1.00 53.04 C ATOM 176 NH1 ARG A 12 10.860 -17.820 1.620 1.00 73.54 N ATOM 177 NH2 ARG A 12 13.047 -18.225 1.053 1.00 72.45 N ATOM 0 H ARG A 12 9.802 -13.087 -2.487 1.00 34.30 H new ATOM 0 HA ARG A 12 7.745 -14.961 -1.512 1.00 32.42 H new ATOM 0 HB2 ARG A 12 9.722 -13.133 -0.092 1.00 61.01 H new ATOM 0 HB3 ARG A 12 8.509 -14.095 0.729 1.00 61.01 H new ATOM 0 HG2 ARG A 12 9.534 -16.161 0.004 1.00 31.22 H new ATOM 0 HG3 ARG A 12 10.610 -15.316 -1.091 1.00 31.22 H new ATOM 0 HD2 ARG A 12 11.561 -14.105 0.956 1.00 34.10 H new ATOM 0 HD3 ARG A 12 10.630 -15.210 1.948 1.00 34.10 H new ATOM 0 HE ARG A 12 13.102 -15.793 0.536 1.00 12.13 H new ATOM 0 HH11 ARG A 12 10.078 -17.173 1.719 1.00 73.54 H new ATOM 0 HH12 ARG A 12 10.741 -18.805 1.858 1.00 73.54 H new ATOM 0 HH21 ARG A 12 13.949 -17.890 0.715 1.00 72.45 H new ATOM 0 HH22 ARG A 12 12.925 -19.209 1.292 1.00 72.45 H new ATOM 188 N SER A 13 7.020 -12.137 -2.323 1.00 30.33 N ATOM 189 CA SER A 13 6.053 -11.045 -2.312 1.00 62.20 C ATOM 190 C SER A 13 4.638 -11.571 -2.532 1.00 33.12 C ATOM 191 O SER A 13 3.947 -11.156 -3.462 1.00 63.14 O ATOM 192 CB SER A 13 6.401 -10.017 -3.390 1.00 11.11 C ATOM 193 OG SER A 13 6.029 -8.710 -2.987 1.00 40.31 O ATOM 0 H SER A 13 7.518 -12.251 -3.206 1.00 30.33 H new ATOM 0 HA SER A 13 6.095 -10.564 -1.335 1.00 62.20 H new ATOM 0 HB2 SER A 13 7.471 -10.047 -3.594 1.00 11.11 H new ATOM 0 HB3 SER A 13 5.892 -10.273 -4.319 1.00 11.11 H new ATOM 0 HG SER A 13 6.263 -8.071 -3.692 1.00 40.31 H new ATOM 198 N PHE A 14 4.213 -12.487 -1.668 1.00 61.32 N ATOM 199 CA PHE A 14 2.881 -13.072 -1.768 1.00 64.01 C ATOM 200 C PHE A 14 2.657 -14.103 -0.666 1.00 75.35 C ATOM 201 O PHE A 14 3.571 -14.835 -0.289 1.00 1.22 O ATOM 202 CB PHE A 14 2.687 -13.723 -3.139 1.00 21.55 C ATOM 203 CG PHE A 14 1.454 -14.575 -3.229 1.00 32.32 C ATOM 204 CD1 PHE A 14 1.384 -15.789 -2.564 1.00 50.23 C ATOM 205 CD2 PHE A 14 0.364 -14.162 -3.978 1.00 12.12 C ATOM 206 CE1 PHE A 14 0.251 -16.575 -2.646 1.00 54.44 C ATOM 207 CE2 PHE A 14 -0.772 -14.944 -4.063 1.00 55.35 C ATOM 208 CZ PHE A 14 -0.830 -16.152 -3.395 1.00 51.32 C ATOM 0 H PHE A 14 4.772 -12.840 -0.891 1.00 61.32 H new ATOM 0 HA PHE A 14 2.150 -12.272 -1.648 1.00 64.01 H new ATOM 0 HB2 PHE A 14 2.636 -12.943 -3.899 1.00 21.55 H new ATOM 0 HB3 PHE A 14 3.559 -14.335 -3.368 1.00 21.55 H new ATOM 0 HD1 PHE A 14 2.225 -16.124 -1.975 1.00 50.23 H new ATOM 0 HD2 PHE A 14 0.403 -13.218 -4.501 1.00 12.12 H new ATOM 0 HE1 PHE A 14 0.210 -17.520 -2.125 1.00 54.44 H new ATOM 0 HE2 PHE A 14 -1.614 -14.611 -4.651 1.00 55.35 H new ATOM 0 HZ PHE A 14 -1.718 -16.764 -3.458 1.00 51.32 H new ATOM 217 N GLY A 15 1.430 -14.155 -0.153 1.00 70.54 N ATOM 218 CA GLY A 15 1.106 -15.099 0.901 1.00 64.45 C ATOM 219 C GLY A 15 -0.387 -15.239 1.116 1.00 43.52 C ATOM 220 O GLY A 15 -0.832 -15.656 2.185 1.00 42.41 O ATOM 0 H GLY A 15 0.656 -13.560 -0.449 1.00 70.54 H new ATOM 0 HA2 GLY A 15 1.527 -16.073 0.654 1.00 64.45 H new ATOM 0 HA3 GLY A 15 1.575 -14.776 1.830 1.00 64.45 H new ATOM 224 N CYS A 16 -1.165 -14.888 0.097 1.00 42.52 N ATOM 225 CA CYS A 16 -2.618 -14.972 0.178 1.00 32.30 C ATOM 226 C CYS A 16 -3.236 -15.087 -1.213 1.00 31.45 C ATOM 227 O CYS A 16 -2.845 -14.375 -2.137 1.00 3.20 O ATOM 228 CB CYS A 16 -3.182 -13.746 0.900 1.00 75.25 C ATOM 229 SG CYS A 16 -3.674 -14.060 2.625 1.00 11.23 S ATOM 0 H CYS A 16 -0.812 -14.542 -0.795 1.00 42.52 H new ATOM 0 HA CYS A 16 -2.873 -15.868 0.744 1.00 32.30 H new ATOM 0 HB2 CYS A 16 -2.434 -12.953 0.885 1.00 75.25 H new ATOM 0 HB3 CYS A 16 -4.047 -13.379 0.348 1.00 75.25 H new ATOM 233 N ARG A 17 -4.202 -15.989 -1.352 1.00 64.10 N ATOM 234 CA ARG A 17 -4.874 -16.198 -2.629 1.00 4.00 C ATOM 235 C ARG A 17 -6.016 -15.203 -2.812 1.00 20.42 C ATOM 236 O ARG A 17 -5.982 -14.361 -3.710 1.00 30.14 O ATOM 237 CB ARG A 17 -5.408 -17.627 -2.720 1.00 62.34 C ATOM 238 CG ARG A 17 -4.955 -18.369 -3.967 1.00 72.32 C ATOM 239 CD ARG A 17 -5.233 -17.563 -5.227 1.00 62.31 C ATOM 240 NE ARG A 17 -4.017 -16.966 -5.773 1.00 24.42 N ATOM 241 CZ ARG A 17 -3.949 -16.410 -6.978 1.00 3.15 C ATOM 242 NH1 ARG A 17 -5.021 -16.375 -7.757 1.00 2.34 N ATOM 243 NH2 ARG A 17 -2.806 -15.887 -7.404 1.00 50.14 N ATOM 0 H ARG A 17 -4.537 -16.587 -0.596 1.00 64.10 H new ATOM 0 HA ARG A 17 -4.146 -16.039 -3.425 1.00 4.00 H new ATOM 0 HB2 ARG A 17 -5.086 -18.183 -1.840 1.00 62.34 H new ATOM 0 HB3 ARG A 17 -6.497 -17.601 -2.699 1.00 62.34 H new ATOM 0 HG2 ARG A 17 -3.888 -18.582 -3.898 1.00 72.32 H new ATOM 0 HG3 ARG A 17 -5.468 -19.329 -4.027 1.00 72.32 H new ATOM 0 HD2 ARG A 17 -5.689 -18.209 -5.978 1.00 62.31 H new ATOM 0 HD3 ARG A 17 -5.954 -16.777 -5.003 1.00 62.31 H new ATOM 0 HE ARG A 17 -3.174 -16.976 -5.198 1.00 24.42 H new ATOM 0 HH11 ARG A 17 -5.901 -16.775 -7.432 1.00 2.34 H new ATOM 0 HH12 ARG A 17 -4.966 -15.948 -8.681 1.00 2.34 H new ATOM 0 HH21 ARG A 17 -1.980 -15.912 -6.806 1.00 50.14 H new ATOM 0 HH22 ARG A 17 -2.754 -15.460 -8.329 1.00 50.14 H new ATOM 254 N PHE A 18 -7.026 -15.307 -1.955 1.00 1.52 N ATOM 255 CA PHE A 18 -8.180 -14.417 -2.023 1.00 54.21 C ATOM 256 C PHE A 18 -8.925 -14.390 -0.692 1.00 10.15 C ATOM 257 O PHE A 18 -9.147 -15.429 -0.071 1.00 51.21 O ATOM 258 CB PHE A 18 -9.126 -14.860 -3.141 1.00 55.40 C ATOM 259 CG PHE A 18 -8.747 -14.328 -4.493 1.00 73.42 C ATOM 260 CD1 PHE A 18 -8.780 -12.968 -4.752 1.00 15.52 C ATOM 261 CD2 PHE A 18 -8.358 -15.190 -5.507 1.00 31.12 C ATOM 262 CE1 PHE A 18 -8.431 -12.475 -5.995 1.00 53.10 C ATOM 263 CE2 PHE A 18 -8.008 -14.703 -6.752 1.00 31.32 C ATOM 264 CZ PHE A 18 -8.046 -13.345 -6.997 1.00 13.23 C ATOM 0 H PHE A 18 -7.069 -15.998 -1.206 1.00 1.52 H new ATOM 0 HA PHE A 18 -7.820 -13.411 -2.238 1.00 54.21 H new ATOM 0 HB2 PHE A 18 -9.144 -15.949 -3.180 1.00 55.40 H new ATOM 0 HB3 PHE A 18 -10.138 -14.533 -2.901 1.00 55.40 H new ATOM 0 HD1 PHE A 18 -9.082 -12.284 -3.973 1.00 15.52 H new ATOM 0 HD2 PHE A 18 -8.328 -16.254 -5.322 1.00 31.12 H new ATOM 0 HE1 PHE A 18 -8.459 -11.412 -6.183 1.00 53.10 H new ATOM 0 HE2 PHE A 18 -7.705 -15.385 -7.533 1.00 31.32 H new ATOM 0 HZ PHE A 18 -7.775 -12.963 -7.970 1.00 13.23 H new ATOM 273 N GLY A 19 -9.307 -13.193 -0.258 1.00 0.33 N ATOM 274 CA GLY A 19 -10.021 -13.051 0.997 1.00 53.43 C ATOM 275 C GLY A 19 -9.219 -12.298 2.039 1.00 10.33 C ATOM 276 O GLY A 19 -8.361 -12.872 2.710 1.00 42.44 O ATOM 0 H GLY A 19 -9.134 -12.318 -0.754 1.00 0.33 H new ATOM 0 HA2 GLY A 19 -10.961 -12.529 0.819 1.00 53.43 H new ATOM 0 HA3 GLY A 19 -10.273 -14.039 1.382 1.00 53.43 H new ATOM 280 N THR A 20 -9.497 -11.004 2.177 1.00 41.23 N ATOM 281 CA THR A 20 -8.793 -10.170 3.142 1.00 54.13 C ATOM 282 C THR A 20 -7.316 -10.046 2.789 1.00 71.40 C ATOM 283 O THR A 20 -6.512 -9.574 3.593 1.00 20.30 O ATOM 284 CB THR A 20 -8.923 -10.732 4.570 1.00 61.51 C ATOM 285 OG1 THR A 20 -7.858 -11.653 4.832 1.00 31.45 O ATOM 286 CG2 THR A 20 -10.262 -11.430 4.758 1.00 61.41 C ATOM 0 H THR A 20 -10.205 -10.512 1.632 1.00 41.23 H new ATOM 0 HA THR A 20 -9.256 -9.184 3.104 1.00 54.13 H new ATOM 0 HB THR A 20 -8.864 -9.900 5.271 1.00 61.51 H new ATOM 0 HG1 THR A 20 -7.943 -12.429 4.240 1.00 31.45 H new ATOM 0 HG21 THR A 20 -10.330 -11.819 5.774 1.00 61.41 H new ATOM 0 HG22 THR A 20 -11.070 -10.719 4.586 1.00 61.41 H new ATOM 0 HG23 THR A 20 -10.346 -12.253 4.048 1.00 61.41 H new ATOM 294 N CYS A 21 -6.963 -10.474 1.581 1.00 73.12 N ATOM 295 CA CYS A 21 -5.582 -10.412 1.120 1.00 11.21 C ATOM 296 C CYS A 21 -5.441 -11.040 -0.264 1.00 1.33 C ATOM 297 O CYS A 21 -5.749 -12.216 -0.459 1.00 73.31 O ATOM 298 CB CYS A 21 -4.659 -11.123 2.111 1.00 71.51 C ATOM 299 SG CYS A 21 -5.311 -12.711 2.726 1.00 4.43 S ATOM 0 H CYS A 21 -7.616 -10.868 0.903 1.00 73.12 H new ATOM 0 HA CYS A 21 -5.294 -9.363 1.054 1.00 11.21 H new ATOM 0 HB2 CYS A 21 -3.696 -11.299 1.632 1.00 71.51 H new ATOM 0 HB3 CYS A 21 -4.478 -10.464 2.960 1.00 71.51 H new ATOM 303 N THR A 22 -4.974 -10.246 -1.222 1.00 64.12 N ATOM 304 CA THR A 22 -4.793 -10.723 -2.588 1.00 23.13 C ATOM 305 C THR A 22 -4.191 -9.637 -3.474 1.00 22.42 C ATOM 306 O THR A 22 -3.959 -8.515 -3.026 1.00 10.34 O ATOM 307 CB THR A 22 -6.127 -11.189 -3.202 1.00 22.02 C ATOM 308 OG1 THR A 22 -5.885 -11.871 -4.437 1.00 41.14 O ATOM 309 CG2 THR A 22 -7.055 -10.008 -3.442 1.00 4.52 C ATOM 0 H THR A 22 -4.714 -9.270 -1.078 1.00 64.12 H new ATOM 0 HA THR A 22 -4.109 -11.570 -2.539 1.00 23.13 H new ATOM 0 HB THR A 22 -6.607 -11.870 -2.499 1.00 22.02 H new ATOM 0 HG1 THR A 22 -6.707 -12.316 -4.732 1.00 41.14 H new ATOM 0 HG21 THR A 22 -7.990 -10.362 -3.876 1.00 4.52 H new ATOM 0 HG22 THR A 22 -7.261 -9.509 -2.495 1.00 4.52 H new ATOM 0 HG23 THR A 22 -6.580 -9.306 -4.127 1.00 4.52 H new ATOM 317 N VAL A 23 -3.940 -9.980 -4.734 1.00 34.54 N ATOM 318 CA VAL A 23 -3.367 -9.034 -5.683 1.00 1.10 C ATOM 319 C VAL A 23 -4.155 -7.729 -5.702 1.00 24.12 C ATOM 320 O VAL A 23 -3.595 -6.659 -5.941 1.00 63.20 O ATOM 321 CB VAL A 23 -3.331 -9.620 -7.107 1.00 41.12 C ATOM 322 CG1 VAL A 23 -2.612 -10.960 -7.115 1.00 42.21 C ATOM 323 CG2 VAL A 23 -4.741 -9.759 -7.661 1.00 15.22 C ATOM 0 H VAL A 23 -4.125 -10.906 -5.120 1.00 34.54 H new ATOM 0 HA VAL A 23 -2.347 -8.834 -5.354 1.00 1.10 H new ATOM 0 HB VAL A 23 -2.778 -8.935 -7.750 1.00 41.12 H new ATOM 0 HG11 VAL A 23 -2.597 -11.359 -8.129 1.00 42.21 H new ATOM 0 HG12 VAL A 23 -1.589 -10.826 -6.762 1.00 42.21 H new ATOM 0 HG13 VAL A 23 -3.134 -11.657 -6.459 1.00 42.21 H new ATOM 0 HG21 VAL A 23 -4.697 -10.174 -8.668 1.00 15.22 H new ATOM 0 HG22 VAL A 23 -5.320 -10.423 -7.019 1.00 15.22 H new ATOM 0 HG23 VAL A 23 -5.217 -8.779 -7.693 1.00 15.22 H new ATOM 333 N GLN A 24 -5.456 -7.825 -5.448 1.00 45.23 N ATOM 334 CA GLN A 24 -6.320 -6.651 -5.436 1.00 2.10 C ATOM 335 C GLN A 24 -6.005 -5.756 -4.243 1.00 15.32 C ATOM 336 O GLN A 24 -5.603 -4.604 -4.406 1.00 12.23 O ATOM 337 CB GLN A 24 -7.790 -7.074 -5.399 1.00 21.44 C ATOM 338 CG GLN A 24 -8.428 -7.179 -6.774 1.00 15.43 C ATOM 339 CD GLN A 24 -9.676 -8.040 -6.774 1.00 14.13 C ATOM 340 OE1 GLN A 24 -9.564 -9.245 -6.227 1.00 42.33 O flip ATOM 341 NE2 GLN A 24 -10.729 -7.626 -7.260 1.00 15.42 N flip ATOM 0 H GLN A 24 -5.935 -8.703 -5.248 1.00 45.23 H new ATOM 0 HA GLN A 24 -6.135 -6.085 -6.349 1.00 2.10 H new ATOM 0 HB2 GLN A 24 -7.869 -8.038 -4.896 1.00 21.44 H new ATOM 0 HB3 GLN A 24 -8.351 -6.356 -4.801 1.00 21.44 H new ATOM 0 HG2 GLN A 24 -8.680 -6.180 -7.131 1.00 15.43 H new ATOM 0 HG3 GLN A 24 -7.704 -7.595 -7.475 1.00 15.43 H new ATOM 0 HE21 GLN A 24 -10.769 -6.693 -7.670 1.00 15.42 H new ATOM 0 HE22 GLN A 24 -11.561 -8.216 -7.253 1.00 15.42 H new ATOM 348 N LYS A 25 -6.192 -6.292 -3.042 1.00 13.22 N ATOM 349 CA LYS A 25 -5.928 -5.542 -1.818 1.00 44.14 C ATOM 350 C LYS A 25 -4.498 -5.012 -1.804 1.00 44.21 C ATOM 351 O LYS A 25 -4.210 -3.991 -1.177 1.00 73.33 O ATOM 352 CB LYS A 25 -6.167 -6.426 -0.592 1.00 41.44 C ATOM 353 CG LYS A 25 -7.635 -6.585 -0.234 1.00 64.11 C ATOM 354 CD LYS A 25 -8.372 -7.424 -1.264 1.00 14.11 C ATOM 355 CE LYS A 25 -9.779 -7.768 -0.798 1.00 21.52 C ATOM 356 NZ LYS A 25 -10.588 -6.548 -0.528 1.00 0.30 N1+ ATOM 0 H LYS A 25 -6.526 -7.244 -2.889 1.00 13.22 H new ATOM 0 HA LYS A 25 -6.612 -4.694 -1.786 1.00 44.14 H new ATOM 0 HB2 LYS A 25 -5.738 -7.411 -0.775 1.00 41.44 H new ATOM 0 HB3 LYS A 25 -5.638 -6.001 0.261 1.00 41.44 H new ATOM 0 HG2 LYS A 25 -7.723 -7.052 0.747 1.00 64.11 H new ATOM 0 HG3 LYS A 25 -8.102 -5.602 -0.162 1.00 64.11 H new ATOM 0 HD2 LYS A 25 -8.423 -6.882 -2.208 1.00 14.11 H new ATOM 0 HD3 LYS A 25 -7.815 -8.342 -1.453 1.00 14.11 H new ATOM 0 HE2 LYS A 25 -10.275 -8.372 -1.557 1.00 21.52 H new ATOM 0 HE3 LYS A 25 -9.724 -8.375 0.106 1.00 21.52 H new ATOM 0 HZ1 LYS A 25 -11.575 -6.820 -0.345 1.00 0.30 H new ATOM 0 HZ2 LYS A 25 -10.205 -6.054 0.303 1.00 0.30 H new ATOM 0 HZ3 LYS A 25 -10.550 -5.917 -1.354 1.00 0.30 H new ATOM 366 N LEU A 26 -3.606 -5.708 -2.501 1.00 13.45 N ATOM 367 CA LEU A 26 -2.206 -5.305 -2.570 1.00 0.04 C ATOM 368 C LEU A 26 -2.006 -4.204 -3.606 1.00 2.11 C ATOM 369 O LEU A 26 -1.344 -3.201 -3.340 1.00 1.40 O ATOM 370 CB LEU A 26 -1.325 -6.508 -2.911 1.00 32.44 C ATOM 371 CG LEU A 26 0.140 -6.201 -3.226 1.00 14.43 C ATOM 372 CD1 LEU A 26 0.884 -5.801 -1.961 1.00 24.10 C ATOM 373 CD2 LEU A 26 0.807 -7.398 -3.884 1.00 72.52 C ATOM 0 H LEU A 26 -3.828 -6.554 -3.026 1.00 13.45 H new ATOM 0 HA LEU A 26 -1.917 -4.916 -1.594 1.00 0.04 H new ATOM 0 HB2 LEU A 26 -1.357 -7.205 -2.074 1.00 32.44 H new ATOM 0 HB3 LEU A 26 -1.760 -7.020 -3.769 1.00 32.44 H new ATOM 0 HG LEU A 26 0.174 -5.364 -3.924 1.00 14.43 H new ATOM 0 HD11 LEU A 26 1.925 -5.586 -2.204 1.00 24.10 H new ATOM 0 HD12 LEU A 26 0.421 -4.913 -1.532 1.00 24.10 H new ATOM 0 HD13 LEU A 26 0.841 -6.617 -1.240 1.00 24.10 H new ATOM 0 HD21 LEU A 26 1.849 -7.161 -4.101 1.00 72.52 H new ATOM 0 HD22 LEU A 26 0.762 -8.255 -3.211 1.00 72.52 H new ATOM 0 HD23 LEU A 26 0.289 -7.638 -4.812 1.00 72.52 H new ATOM 384 N ALA A 27 -2.585 -4.397 -4.786 1.00 63.54 N ATOM 385 CA ALA A 27 -2.473 -3.419 -5.861 1.00 73.24 C ATOM 386 C ALA A 27 -3.070 -2.078 -5.446 1.00 43.01 C ATOM 387 O ALA A 27 -2.794 -1.048 -6.062 1.00 55.33 O ATOM 388 CB ALA A 27 -3.156 -3.937 -7.118 1.00 42.34 C ATOM 0 H ALA A 27 -3.137 -5.222 -5.022 1.00 63.54 H new ATOM 0 HA ALA A 27 -1.415 -3.266 -6.073 1.00 73.24 H new ATOM 0 HB1 ALA A 27 -3.065 -3.197 -7.913 1.00 42.34 H new ATOM 0 HB2 ALA A 27 -2.683 -4.867 -7.432 1.00 42.34 H new ATOM 0 HB3 ALA A 27 -4.211 -4.119 -6.911 1.00 42.34 H new ATOM 394 N HIS A 28 -3.889 -2.099 -4.399 1.00 43.23 N ATOM 395 CA HIS A 28 -4.525 -0.883 -3.903 1.00 20.22 C ATOM 396 C HIS A 28 -3.485 0.193 -3.611 1.00 2.24 C ATOM 397 O HIS A 28 -3.783 1.386 -3.661 1.00 13.13 O ATOM 398 CB HIS A 28 -5.332 -1.185 -2.641 1.00 15.03 C ATOM 399 CG HIS A 28 -6.744 -1.601 -2.917 1.00 55.05 C ATOM 400 ND1 HIS A 28 -7.679 -1.799 -1.923 1.00 21.22 N ATOM 401 CD2 HIS A 28 -7.380 -1.854 -4.084 1.00 41.54 C ATOM 402 CE1 HIS A 28 -8.828 -2.159 -2.467 1.00 20.01 C ATOM 403 NE2 HIS A 28 -8.673 -2.198 -3.778 1.00 73.24 N ATOM 0 H HIS A 28 -4.128 -2.943 -3.878 1.00 43.23 H new ATOM 0 HA HIS A 28 -5.198 -0.512 -4.676 1.00 20.22 H new ATOM 0 HB2 HIS A 28 -4.832 -1.975 -2.081 1.00 15.03 H new ATOM 0 HB3 HIS A 28 -5.341 -0.300 -2.005 1.00 15.03 H new ATOM 0 HD2 HIS A 28 -6.950 -1.796 -5.073 1.00 41.54 H new ATOM 0 HE1 HIS A 28 -9.738 -2.383 -1.931 1.00 20.01 H new ATOM 0 HE2 HIS A 28 -9.397 -2.444 -4.453 1.00 73.24 H new ATOM 410 N GLN A 29 -2.264 -0.236 -3.308 1.00 10.34 N ATOM 411 CA GLN A 29 -1.182 0.693 -3.006 1.00 2.01 C ATOM 412 C GLN A 29 -0.259 0.862 -4.209 1.00 75.24 C ATOM 413 O GLN A 29 0.473 1.847 -4.308 1.00 63.11 O ATOM 414 CB GLN A 29 -0.380 0.201 -1.800 1.00 74.30 C ATOM 415 CG GLN A 29 0.235 -1.175 -1.997 1.00 43.20 C ATOM 416 CD GLN A 29 1.541 -1.343 -1.246 1.00 52.32 C ATOM 417 OE1 GLN A 29 2.615 -1.040 -1.768 1.00 13.44 O ATOM 418 NE2 GLN A 29 1.457 -1.829 -0.013 1.00 71.12 N ATOM 0 H GLN A 29 -2.000 -1.220 -3.265 1.00 10.34 H new ATOM 0 HA GLN A 29 -1.624 1.661 -2.769 1.00 2.01 H new ATOM 0 HB2 GLN A 29 0.414 0.917 -1.586 1.00 74.30 H new ATOM 0 HB3 GLN A 29 -1.032 0.177 -0.927 1.00 74.30 H new ATOM 0 HG2 GLN A 29 -0.471 -1.936 -1.664 1.00 43.20 H new ATOM 0 HG3 GLN A 29 0.407 -1.343 -3.060 1.00 43.20 H new ATOM 0 HE21 GLN A 29 0.547 -2.067 0.381 1.00 71.12 H new ATOM 0 HE22 GLN A 29 2.303 -1.964 0.541 1.00 71.12 H new ATOM 425 N ILE A 30 -0.299 -0.105 -5.119 1.00 61.53 N ATOM 426 CA ILE A 30 0.533 -0.062 -6.316 1.00 73.11 C ATOM 427 C ILE A 30 0.343 1.249 -7.071 1.00 35.24 C ATOM 428 O ILE A 30 1.276 1.762 -7.688 1.00 23.11 O ATOM 429 CB ILE A 30 0.219 -1.236 -7.262 1.00 34.55 C ATOM 430 CG1 ILE A 30 1.073 -2.453 -6.900 1.00 21.31 C ATOM 431 CG2 ILE A 30 0.454 -0.828 -8.708 1.00 62.22 C ATOM 432 CD1 ILE A 30 1.156 -2.713 -5.412 1.00 72.22 C ATOM 0 H ILE A 30 -0.898 -0.928 -5.051 1.00 61.53 H new ATOM 0 HA ILE A 30 1.568 -0.140 -5.984 1.00 73.11 H new ATOM 0 HB ILE A 30 -0.831 -1.506 -7.147 1.00 34.55 H new ATOM 0 HG12 ILE A 30 0.662 -3.334 -7.392 1.00 21.31 H new ATOM 0 HG13 ILE A 30 2.080 -2.310 -7.292 1.00 21.31 H new ATOM 0 HG21 ILE A 30 0.228 -1.668 -9.364 1.00 62.22 H new ATOM 0 HG22 ILE A 30 -0.193 0.013 -8.959 1.00 62.22 H new ATOM 0 HG23 ILE A 30 1.496 -0.536 -8.839 1.00 62.22 H new ATOM 0 HD11 ILE A 30 1.777 -3.590 -5.230 1.00 72.22 H new ATOM 0 HD12 ILE A 30 1.595 -1.848 -4.915 1.00 72.22 H new ATOM 0 HD13 ILE A 30 0.155 -2.889 -5.017 1.00 72.22 H new ATOM 443 N TYR A 31 -0.870 1.786 -7.015 1.00 15.51 N ATOM 444 CA TYR A 31 -1.183 3.039 -7.694 1.00 61.00 C ATOM 445 C TYR A 31 -1.329 4.180 -6.692 1.00 30.33 C ATOM 446 O TYR A 31 -1.923 5.214 -6.996 1.00 13.22 O ATOM 447 CB TYR A 31 -2.469 2.894 -8.509 1.00 61.12 C ATOM 448 CG TYR A 31 -3.644 2.388 -7.702 1.00 2.34 C ATOM 449 CD1 TYR A 31 -4.373 3.248 -6.888 1.00 21.54 C ATOM 450 CD2 TYR A 31 -4.025 1.053 -7.753 1.00 1.43 C ATOM 451 CE1 TYR A 31 -5.446 2.791 -6.148 1.00 61.34 C ATOM 452 CE2 TYR A 31 -5.097 0.589 -7.018 1.00 75.23 C ATOM 453 CZ TYR A 31 -5.805 1.461 -6.217 1.00 32.35 C ATOM 454 OH TYR A 31 -6.874 1.001 -5.482 1.00 23.50 O ATOM 0 H TYR A 31 -1.653 1.374 -6.507 1.00 15.51 H new ATOM 0 HA TYR A 31 -0.358 3.274 -8.367 1.00 61.00 H new ATOM 0 HB2 TYR A 31 -2.726 3.861 -8.942 1.00 61.12 H new ATOM 0 HB3 TYR A 31 -2.288 2.211 -9.339 1.00 61.12 H new ATOM 0 HD1 TYR A 31 -4.096 4.290 -6.834 1.00 21.54 H new ATOM 0 HD2 TYR A 31 -3.473 0.367 -8.378 1.00 1.43 H new ATOM 0 HE1 TYR A 31 -6.001 3.471 -5.519 1.00 61.34 H new ATOM 0 HE2 TYR A 31 -5.380 -0.452 -7.070 1.00 75.23 H new ATOM 0 HH TYR A 31 -7.295 0.250 -5.951 1.00 23.50 H new ATOM 463 N GLN A 32 -0.781 3.984 -5.497 1.00 70.34 N ATOM 464 CA GLN A 32 -0.850 4.996 -4.450 1.00 44.25 C ATOM 465 C GLN A 32 0.466 5.760 -4.344 1.00 64.34 C ATOM 466 O GLN A 32 0.486 6.934 -3.975 1.00 25.41 O ATOM 467 CB GLN A 32 -1.186 4.348 -3.106 1.00 43.32 C ATOM 468 CG GLN A 32 -2.676 4.135 -2.889 1.00 43.32 C ATOM 469 CD GLN A 32 -2.977 3.390 -1.604 1.00 13.12 C ATOM 470 OE1 GLN A 32 -2.073 3.059 -0.837 1.00 43.21 O ATOM 471 NE2 GLN A 32 -4.256 3.124 -1.360 1.00 44.02 N ATOM 0 H GLN A 32 -0.285 3.134 -5.230 1.00 70.34 H new ATOM 0 HA GLN A 32 -1.639 5.701 -4.713 1.00 44.25 H new ATOM 0 HB2 GLN A 32 -0.676 3.387 -3.038 1.00 43.32 H new ATOM 0 HB3 GLN A 32 -0.796 4.973 -2.303 1.00 43.32 H new ATOM 0 HG2 GLN A 32 -3.179 5.102 -2.870 1.00 43.32 H new ATOM 0 HG3 GLN A 32 -3.086 3.579 -3.732 1.00 43.32 H new ATOM 0 HE21 GLN A 32 -4.973 3.417 -2.023 1.00 44.02 H new ATOM 0 HE22 GLN A 32 -4.520 2.627 -0.509 1.00 44.02 H new ATOM 478 N PHE A 33 1.564 5.086 -4.670 1.00 2.20 N ATOM 479 CA PHE A 33 2.885 5.701 -4.611 1.00 71.03 C ATOM 480 C PHE A 33 3.253 6.328 -5.952 1.00 4.23 C ATOM 481 O PHE A 33 4.164 7.153 -6.036 1.00 20.24 O ATOM 482 CB PHE A 33 3.937 4.662 -4.214 1.00 42.24 C ATOM 483 CG PHE A 33 4.254 3.682 -5.308 1.00 55.10 C ATOM 484 CD1 PHE A 33 5.230 3.966 -6.248 1.00 45.44 C ATOM 485 CD2 PHE A 33 3.575 2.478 -5.394 1.00 62.43 C ATOM 486 CE1 PHE A 33 5.523 3.066 -7.256 1.00 51.21 C ATOM 487 CE2 PHE A 33 3.864 1.573 -6.399 1.00 4.04 C ATOM 488 CZ PHE A 33 4.840 1.868 -7.331 1.00 31.40 C ATOM 0 H PHE A 33 1.565 4.114 -4.978 1.00 2.20 H new ATOM 0 HA PHE A 33 2.859 6.488 -3.857 1.00 71.03 H new ATOM 0 HB2 PHE A 33 4.852 5.177 -3.922 1.00 42.24 H new ATOM 0 HB3 PHE A 33 3.585 4.116 -3.339 1.00 42.24 H new ATOM 0 HD1 PHE A 33 5.768 4.901 -6.193 1.00 45.44 H new ATOM 0 HD2 PHE A 33 2.811 2.243 -4.668 1.00 62.43 H new ATOM 0 HE1 PHE A 33 6.286 3.300 -7.984 1.00 51.21 H new ATOM 0 HE2 PHE A 33 3.328 0.637 -6.455 1.00 4.04 H new ATOM 0 HZ PHE A 33 5.068 1.163 -8.117 1.00 31.40 H new ATOM 497 N THR A 34 2.540 5.931 -7.000 1.00 41.43 N ATOM 498 CA THR A 34 2.792 6.452 -8.338 1.00 52.22 C ATOM 499 C THR A 34 1.572 7.190 -8.880 1.00 22.30 C ATOM 500 O THR A 34 1.700 8.236 -9.516 1.00 64.42 O ATOM 501 CB THR A 34 3.174 5.326 -9.317 1.00 50.42 C ATOM 502 OG1 THR A 34 3.143 5.815 -10.662 1.00 62.14 O ATOM 503 CG2 THR A 34 2.225 4.145 -9.180 1.00 73.42 C ATOM 0 H THR A 34 1.783 5.250 -6.949 1.00 41.43 H new ATOM 0 HA THR A 34 3.626 7.148 -8.254 1.00 52.22 H new ATOM 0 HB THR A 34 4.183 4.991 -9.075 1.00 50.42 H new ATOM 0 HG1 THR A 34 4.055 6.022 -10.956 1.00 62.14 H new ATOM 0 HG21 THR A 34 2.515 3.362 -9.881 1.00 73.42 H new ATOM 0 HG22 THR A 34 2.272 3.756 -8.163 1.00 73.42 H new ATOM 0 HG23 THR A 34 1.207 4.469 -9.398 1.00 73.42 H new ATOM 511 N ASP A 35 0.391 6.637 -8.624 1.00 4.42 N ATOM 512 CA ASP A 35 -0.851 7.244 -9.085 1.00 14.04 C ATOM 513 C ASP A 35 -0.848 7.407 -10.602 1.00 32.14 C ATOM 514 O ASP A 35 -0.964 8.519 -11.118 1.00 73.32 O ATOM 515 CB ASP A 35 -1.060 8.603 -8.414 1.00 1.35 C ATOM 516 CG ASP A 35 -2.368 9.255 -8.819 1.00 65.20 C ATOM 517 OD1 ASP A 35 -3.428 8.618 -8.641 1.00 51.45 O ATOM 518 OD2 ASP A 35 -2.331 10.400 -9.314 1.00 11.23 O ATOM 0 H ASP A 35 0.269 5.770 -8.100 1.00 4.42 H new ATOM 0 HA ASP A 35 -1.672 6.582 -8.811 1.00 14.04 H new ATOM 0 HB2 ASP A 35 -1.040 8.477 -7.331 1.00 1.35 H new ATOM 0 HB3 ASP A 35 -0.233 9.264 -8.673 1.00 1.35 H new ATOM 522 N LYS A 36 -0.712 6.292 -11.311 1.00 0.13 N ATOM 523 CA LYS A 36 -0.692 6.309 -12.769 1.00 32.52 C ATOM 524 C LYS A 36 -2.032 6.781 -13.325 1.00 3.34 C ATOM 525 O LYS A 36 -2.161 7.921 -13.772 1.00 2.41 O ATOM 526 CB LYS A 36 -0.366 4.916 -13.311 1.00 62.30 C ATOM 527 CG LYS A 36 1.089 4.744 -13.713 1.00 11.42 C ATOM 528 CD LYS A 36 1.700 3.505 -13.080 1.00 5.44 C ATOM 529 CE LYS A 36 3.147 3.742 -12.676 1.00 45.52 C ATOM 530 NZ LYS A 36 4.098 3.045 -13.586 1.00 2.42 N1+ ATOM 0 H LYS A 36 -0.614 5.364 -10.899 1.00 0.13 H new ATOM 0 HA LYS A 36 0.081 7.007 -13.089 1.00 32.52 H new ATOM 0 HB2 LYS A 36 -0.615 4.173 -12.553 1.00 62.30 H new ATOM 0 HB3 LYS A 36 -0.999 4.714 -14.175 1.00 62.30 H new ATOM 0 HG2 LYS A 36 1.162 4.673 -14.798 1.00 11.42 H new ATOM 0 HG3 LYS A 36 1.657 5.625 -13.413 1.00 11.42 H new ATOM 0 HD2 LYS A 36 1.119 3.218 -12.204 1.00 5.44 H new ATOM 0 HD3 LYS A 36 1.649 2.673 -13.783 1.00 5.44 H new ATOM 0 HE2 LYS A 36 3.356 4.812 -12.683 1.00 45.52 H new ATOM 0 HE3 LYS A 36 3.301 3.394 -11.655 1.00 45.52 H new ATOM 0 HZ1 LYS A 36 5.074 3.231 -13.277 1.00 2.42 H new ATOM 0 HZ2 LYS A 36 3.916 2.021 -13.560 1.00 2.42 H new ATOM 0 HZ3 LYS A 36 3.969 3.395 -14.557 1.00 2.42 H new ATOM 540 N ASP A 37 -3.024 5.901 -13.292 1.00 52.02 N ATOM 541 CA ASP A 37 -4.356 6.229 -13.791 1.00 64.22 C ATOM 542 C ASP A 37 -4.983 7.348 -12.968 1.00 12.25 C ATOM 543 O ASP A 37 -4.710 7.485 -11.775 1.00 2.34 O ATOM 544 CB ASP A 37 -5.254 4.992 -13.762 1.00 62.13 C ATOM 545 CG ASP A 37 -6.728 5.347 -13.764 1.00 64.42 C ATOM 546 OD1 ASP A 37 -7.268 5.636 -14.853 1.00 23.55 O ATOM 547 OD2 ASP A 37 -7.342 5.334 -12.676 1.00 5.23 O ATOM 0 H ASP A 37 -2.933 4.954 -12.925 1.00 52.02 H new ATOM 0 HA ASP A 37 -4.257 6.572 -14.821 1.00 64.22 H new ATOM 0 HB2 ASP A 37 -5.033 4.366 -14.626 1.00 62.13 H new ATOM 0 HB3 ASP A 37 -5.026 4.402 -12.874 1.00 62.13 H new ATOM 551 N LYS A 38 -5.827 8.148 -13.611 1.00 3.11 N ATOM 552 CA LYS A 38 -6.494 9.257 -12.939 1.00 72.01 C ATOM 553 C LYS A 38 -7.828 9.575 -13.608 1.00 70.03 C ATOM 554 O LYS A 38 -7.981 9.408 -14.818 1.00 71.11 O ATOM 555 CB LYS A 38 -5.600 10.498 -12.945 1.00 44.23 C ATOM 556 CG LYS A 38 -6.307 11.760 -12.480 1.00 64.42 C ATOM 557 CD LYS A 38 -5.318 12.806 -11.994 1.00 23.22 C ATOM 558 CE LYS A 38 -4.602 13.480 -13.154 1.00 70.44 C ATOM 559 NZ LYS A 38 -3.516 14.384 -12.686 1.00 61.12 N1+ ATOM 0 H LYS A 38 -6.065 8.049 -14.598 1.00 3.11 H new ATOM 0 HA LYS A 38 -6.685 8.961 -11.908 1.00 72.01 H new ATOM 0 HB2 LYS A 38 -4.738 10.317 -12.303 1.00 44.23 H new ATOM 0 HB3 LYS A 38 -5.219 10.656 -13.954 1.00 44.23 H new ATOM 0 HG2 LYS A 38 -6.898 12.170 -13.299 1.00 64.42 H new ATOM 0 HG3 LYS A 38 -7.002 11.514 -11.677 1.00 64.42 H new ATOM 0 HD2 LYS A 38 -5.843 13.557 -11.403 1.00 23.22 H new ATOM 0 HD3 LYS A 38 -4.586 12.338 -11.336 1.00 23.22 H new ATOM 0 HE2 LYS A 38 -4.183 12.720 -13.813 1.00 70.44 H new ATOM 0 HE3 LYS A 38 -5.321 14.050 -13.742 1.00 70.44 H new ATOM 0 HZ1 LYS A 38 -3.053 14.824 -13.507 1.00 61.12 H new ATOM 0 HZ2 LYS A 38 -3.919 15.125 -12.078 1.00 61.12 H new ATOM 0 HZ3 LYS A 38 -2.816 13.836 -12.146 1.00 61.12 H new ATOM 569 N ASP A 39 -8.789 10.035 -12.814 1.00 3.01 N ATOM 570 CA ASP A 39 -10.108 10.379 -13.331 1.00 63.12 C ATOM 571 C ASP A 39 -10.594 11.700 -12.744 1.00 4.34 C ATOM 572 O ASP A 39 -11.780 11.867 -12.463 1.00 1.44 O ATOM 573 CB ASP A 39 -11.109 9.267 -13.014 1.00 10.03 C ATOM 574 CG ASP A 39 -12.241 9.203 -14.020 1.00 62.44 C ATOM 575 OD1 ASP A 39 -11.971 8.879 -15.195 1.00 41.45 O ATOM 576 OD2 ASP A 39 -13.397 9.477 -13.633 1.00 24.13 O ATOM 0 H ASP A 39 -8.679 10.178 -11.810 1.00 3.01 H new ATOM 0 HA ASP A 39 -10.030 10.490 -14.413 1.00 63.12 H new ATOM 0 HB2 ASP A 39 -10.589 8.309 -12.995 1.00 10.03 H new ATOM 0 HB3 ASP A 39 -11.521 9.426 -12.017 1.00 10.03 H new ATOM 580 N ASN A 40 -9.668 12.636 -12.560 1.00 12.44 N ATOM 581 CA ASN A 40 -10.001 13.944 -12.005 1.00 71.51 C ATOM 582 C ASN A 40 -10.447 14.904 -13.104 1.00 21.44 C ATOM 583 O ASN A 40 -9.922 16.010 -13.226 1.00 43.21 O ATOM 584 CB ASN A 40 -8.798 14.526 -11.259 1.00 54.45 C ATOM 585 CG ASN A 40 -8.397 13.685 -10.063 1.00 14.44 C ATOM 586 OD1 ASN A 40 -8.990 12.639 -9.799 1.00 21.33 O ATOM 587 ND2 ASN A 40 -7.387 14.142 -9.332 1.00 32.44 N ATOM 0 H ASN A 40 -8.681 12.513 -12.787 1.00 12.44 H new ATOM 0 HA ASN A 40 -10.826 13.815 -11.304 1.00 71.51 H new ATOM 0 HB2 ASN A 40 -7.953 14.605 -11.943 1.00 54.45 H new ATOM 0 HB3 ASN A 40 -9.035 15.537 -10.926 1.00 54.45 H new ATOM 0 HD21 ASN A 40 -7.073 13.621 -8.513 1.00 32.44 H new ATOM 0 HD22 ASN A 40 -6.925 15.014 -9.589 1.00 32.44 H new ATOM 593 N VAL A 41 -11.420 14.472 -13.899 1.00 43.11 N ATOM 594 CA VAL A 41 -11.938 15.294 -14.987 1.00 32.30 C ATOM 595 C VAL A 41 -12.654 16.529 -14.450 1.00 61.23 C ATOM 596 O VAL A 41 -13.393 16.453 -13.470 1.00 33.21 O ATOM 597 CB VAL A 41 -12.911 14.497 -15.877 1.00 3.53 C ATOM 598 CG1 VAL A 41 -13.536 15.403 -16.928 1.00 51.12 C ATOM 599 CG2 VAL A 41 -12.196 13.324 -16.530 1.00 40.43 C ATOM 0 H VAL A 41 -11.865 13.559 -13.811 1.00 43.11 H new ATOM 0 HA VAL A 41 -11.081 15.605 -15.585 1.00 32.30 H new ATOM 0 HB VAL A 41 -13.710 14.102 -15.250 1.00 3.53 H new ATOM 0 HG11 VAL A 41 -14.220 14.823 -17.548 1.00 51.12 H new ATOM 0 HG12 VAL A 41 -14.084 16.207 -16.436 1.00 51.12 H new ATOM 0 HG13 VAL A 41 -12.752 15.829 -17.554 1.00 51.12 H new ATOM 0 HG21 VAL A 41 -12.898 12.772 -17.155 1.00 40.43 H new ATOM 0 HG22 VAL A 41 -11.376 13.695 -17.145 1.00 40.43 H new ATOM 0 HG23 VAL A 41 -11.801 12.664 -15.758 1.00 40.43 H new ATOM 609 N ALA A 42 -12.428 17.665 -15.100 1.00 51.34 N ATOM 610 CA ALA A 42 -13.053 18.917 -14.690 1.00 4.20 C ATOM 611 C ALA A 42 -13.921 19.489 -15.806 1.00 34.01 C ATOM 612 O ALA A 42 -13.747 19.175 -16.984 1.00 32.55 O ATOM 613 CB ALA A 42 -11.991 19.925 -14.275 1.00 1.40 C ATOM 0 H ALA A 42 -11.817 17.745 -15.913 1.00 51.34 H new ATOM 0 HA ALA A 42 -13.697 18.711 -13.835 1.00 4.20 H new ATOM 0 HB1 ALA A 42 -12.471 20.855 -13.971 1.00 1.40 H new ATOM 0 HB2 ALA A 42 -11.415 19.524 -13.441 1.00 1.40 H new ATOM 0 HB3 ALA A 42 -11.325 20.118 -15.116 1.00 1.40 H new ATOM 619 N PRO A 43 -14.880 20.347 -15.429 1.00 13.02 N ATOM 620 CA PRO A 43 -15.796 20.980 -16.383 1.00 4.52 C ATOM 621 C PRO A 43 -15.092 22.002 -17.269 1.00 53.55 C ATOM 622 O PRO A 43 -15.370 22.097 -18.465 1.00 45.42 O ATOM 623 CB PRO A 43 -16.824 21.670 -15.484 1.00 11.42 C ATOM 624 CG PRO A 43 -16.104 21.914 -14.202 1.00 62.14 C ATOM 625 CD PRO A 43 -15.145 20.766 -14.042 1.00 24.22 C ATOM 0 HA PRO A 43 -16.231 20.257 -17.073 1.00 4.52 H new ATOM 0 HB2 PRO A 43 -17.173 22.603 -15.926 1.00 11.42 H new ATOM 0 HB3 PRO A 43 -17.702 21.042 -15.332 1.00 11.42 H new ATOM 0 HG2 PRO A 43 -15.573 22.866 -14.227 1.00 62.14 H new ATOM 0 HG3 PRO A 43 -16.801 21.960 -13.365 1.00 62.14 H new ATOM 0 HD2 PRO A 43 -14.231 21.074 -13.534 1.00 24.22 H new ATOM 0 HD3 PRO A 43 -15.580 19.958 -13.454 1.00 24.22 H new ATOM 630 N ARG A 44 -14.179 22.766 -16.677 1.00 74.11 N ATOM 631 CA ARG A 44 -13.437 23.781 -17.413 1.00 34.13 C ATOM 632 C ARG A 44 -12.737 23.172 -18.624 1.00 11.23 C ATOM 633 O ARG A 44 -12.488 23.854 -19.618 1.00 55.12 O ATOM 634 CB ARG A 44 -12.409 24.453 -16.501 1.00 51.54 C ATOM 635 CG ARG A 44 -12.943 25.682 -15.783 1.00 42.02 C ATOM 636 CD ARG A 44 -12.963 26.897 -16.698 1.00 33.20 C ATOM 637 NE ARG A 44 -11.733 27.677 -16.601 1.00 32.22 N ATOM 638 CZ ARG A 44 -11.529 28.814 -17.256 1.00 55.21 C ATOM 639 NH1 ARG A 44 -12.472 29.301 -18.052 1.00 65.31 N ATOM 640 NH2 ARG A 44 -10.383 29.466 -17.116 1.00 33.14 N ATOM 0 H ARG A 44 -13.936 22.700 -15.689 1.00 74.11 H new ATOM 0 HA ARG A 44 -14.146 24.530 -17.764 1.00 34.13 H new ATOM 0 HB2 ARG A 44 -12.066 23.731 -15.761 1.00 51.54 H new ATOM 0 HB3 ARG A 44 -11.541 24.738 -17.095 1.00 51.54 H new ATOM 0 HG2 ARG A 44 -13.951 25.483 -15.419 1.00 42.02 H new ATOM 0 HG3 ARG A 44 -12.325 25.892 -14.910 1.00 42.02 H new ATOM 0 HD2 ARG A 44 -13.105 26.572 -17.729 1.00 33.20 H new ATOM 0 HD3 ARG A 44 -13.814 27.529 -16.443 1.00 33.20 H new ATOM 0 HE ARG A 44 -10.989 27.329 -15.996 1.00 32.22 H new ATOM 0 HH11 ARG A 44 -13.355 28.802 -18.161 1.00 65.31 H new ATOM 0 HH12 ARG A 44 -12.314 30.174 -18.555 1.00 65.31 H new ATOM 0 HH21 ARG A 44 -9.656 29.094 -16.504 1.00 33.14 H new ATOM 0 HH22 ARG A 44 -10.228 30.339 -17.620 1.00 33.14 H new ATOM 651 N SER A 45 -12.423 21.884 -18.533 1.00 61.12 N ATOM 652 CA SER A 45 -11.748 21.183 -19.619 1.00 43.44 C ATOM 653 C SER A 45 -12.754 20.450 -20.501 1.00 42.42 C ATOM 654 O SER A 45 -13.957 20.473 -20.243 1.00 13.15 O ATOM 655 CB SER A 45 -10.727 20.192 -19.058 1.00 42.22 C ATOM 656 OG SER A 45 -9.515 20.843 -18.720 1.00 44.51 O ATOM 0 H SER A 45 -12.625 21.304 -17.718 1.00 61.12 H new ATOM 0 HA SER A 45 -11.229 21.923 -20.228 1.00 43.44 H new ATOM 0 HB2 SER A 45 -11.138 19.702 -18.175 1.00 42.22 H new ATOM 0 HB3 SER A 45 -10.531 19.412 -19.793 1.00 42.22 H new ATOM 0 HG SER A 45 -8.880 20.188 -18.362 1.00 44.51 H new ATOM 661 N LYS A 46 -12.252 19.800 -21.546 1.00 51.40 N ATOM 662 CA LYS A 46 -13.105 19.058 -22.468 1.00 0.11 C ATOM 663 C LYS A 46 -14.008 18.087 -21.713 1.00 22.05 C ATOM 664 O LYS A 46 -13.529 17.151 -21.072 1.00 41.54 O ATOM 665 CB LYS A 46 -12.251 18.294 -23.482 1.00 34.33 C ATOM 666 CG LYS A 46 -11.502 19.194 -24.448 1.00 62.01 C ATOM 667 CD LYS A 46 -12.412 19.707 -25.551 1.00 2.24 C ATOM 668 CE LYS A 46 -12.602 18.669 -26.645 1.00 25.30 C ATOM 669 NZ LYS A 46 -11.315 18.319 -27.307 1.00 64.05 N1+ ATOM 0 H LYS A 46 -11.259 19.772 -21.776 1.00 51.40 H new ATOM 0 HA LYS A 46 -13.734 19.774 -22.998 1.00 0.11 H new ATOM 0 HB2 LYS A 46 -11.533 17.674 -22.945 1.00 34.33 H new ATOM 0 HB3 LYS A 46 -12.892 17.620 -24.050 1.00 34.33 H new ATOM 0 HG2 LYS A 46 -11.076 20.037 -23.905 1.00 62.01 H new ATOM 0 HG3 LYS A 46 -10.670 18.645 -24.888 1.00 62.01 H new ATOM 0 HD2 LYS A 46 -13.381 19.974 -25.130 1.00 2.24 H new ATOM 0 HD3 LYS A 46 -11.989 20.616 -25.980 1.00 2.24 H new ATOM 0 HE2 LYS A 46 -13.048 17.770 -26.219 1.00 25.30 H new ATOM 0 HE3 LYS A 46 -13.301 19.050 -27.389 1.00 25.30 H new ATOM 0 HZ1 LYS A 46 -11.504 17.954 -28.262 1.00 64.05 H new ATOM 0 HZ2 LYS A 46 -10.716 19.167 -27.372 1.00 64.05 H new ATOM 0 HZ3 LYS A 46 -10.824 17.591 -26.749 1.00 64.05 H new ATOM 679 N ILE A 47 -15.314 18.317 -21.792 1.00 42.11 N ATOM 680 CA ILE A 47 -16.282 17.461 -21.119 1.00 33.30 C ATOM 681 C ILE A 47 -16.928 16.486 -22.097 1.00 63.31 C ATOM 682 O ILE A 47 -16.878 16.683 -23.311 1.00 0.22 O ATOM 683 CB ILE A 47 -17.385 18.289 -20.434 1.00 14.05 C ATOM 684 CG1 ILE A 47 -16.800 19.579 -19.855 1.00 22.32 C ATOM 685 CG2 ILE A 47 -18.061 17.472 -19.343 1.00 11.21 C ATOM 686 CD1 ILE A 47 -17.834 20.479 -19.216 1.00 62.31 C ATOM 0 H ILE A 47 -15.726 19.089 -22.316 1.00 42.11 H new ATOM 0 HA ILE A 47 -15.734 16.902 -20.361 1.00 33.30 H new ATOM 0 HB ILE A 47 -18.135 18.554 -21.179 1.00 14.05 H new ATOM 0 HG12 ILE A 47 -16.044 19.324 -19.113 1.00 22.32 H new ATOM 0 HG13 ILE A 47 -16.294 20.128 -20.650 1.00 22.32 H new ATOM 0 HG21 ILE A 47 -18.838 18.071 -18.868 1.00 11.21 H new ATOM 0 HG22 ILE A 47 -18.508 16.579 -19.781 1.00 11.21 H new ATOM 0 HG23 ILE A 47 -17.322 17.179 -18.597 1.00 11.21 H new ATOM 0 HD11 ILE A 47 -17.347 21.374 -18.828 1.00 62.31 H new ATOM 0 HD12 ILE A 47 -18.578 20.764 -19.960 1.00 62.31 H new ATOM 0 HD13 ILE A 47 -18.323 19.948 -18.399 1.00 62.31 H new ATOM 697 N SER A 48 -17.536 15.433 -21.559 1.00 64.41 N ATOM 698 CA SER A 48 -18.190 14.424 -22.385 1.00 60.31 C ATOM 699 C SER A 48 -19.400 13.835 -21.666 1.00 12.53 C ATOM 700 O SER A 48 -19.386 12.693 -21.207 1.00 34.14 O ATOM 701 CB SER A 48 -17.205 13.311 -22.744 1.00 63.52 C ATOM 702 OG SER A 48 -16.816 12.583 -21.592 1.00 62.32 O ATOM 0 H SER A 48 -17.589 15.256 -20.556 1.00 64.41 H new ATOM 0 HA SER A 48 -18.532 14.906 -23.301 1.00 60.31 H new ATOM 0 HB2 SER A 48 -17.662 12.636 -23.467 1.00 63.52 H new ATOM 0 HB3 SER A 48 -16.324 13.741 -23.221 1.00 63.52 H new ATOM 0 HG SER A 48 -17.615 12.277 -21.113 1.00 62.32 H new ATOM 707 N PRO A 49 -20.473 14.634 -21.565 1.00 34.14 N ATOM 708 CA PRO A 49 -21.712 14.215 -20.903 1.00 52.43 C ATOM 709 C PRO A 49 -22.459 13.147 -21.695 1.00 1.12 C ATOM 710 O PRO A 49 -22.995 12.199 -21.122 1.00 72.12 O ATOM 711 CB PRO A 49 -22.534 15.505 -20.838 1.00 71.02 C ATOM 712 CG PRO A 49 -22.021 16.338 -21.962 1.00 40.23 C ATOM 713 CD PRO A 49 -20.559 16.008 -22.088 1.00 51.33 C ATOM 0 HA PRO A 49 -21.521 13.766 -19.928 1.00 52.43 H new ATOM 0 HB2 PRO A 49 -23.599 15.302 -20.950 1.00 71.02 H new ATOM 0 HB3 PRO A 49 -22.404 16.009 -19.880 1.00 71.02 H new ATOM 0 HG2 PRO A 49 -22.553 16.115 -22.887 1.00 40.23 H new ATOM 0 HG3 PRO A 49 -22.166 17.399 -21.759 1.00 40.23 H new ATOM 0 HD2 PRO A 49 -20.222 16.066 -23.123 1.00 51.33 H new ATOM 0 HD3 PRO A 49 -19.941 16.697 -21.512 1.00 51.33 H new ATOM 718 N GLN A 50 -22.490 13.309 -23.014 1.00 52.35 N ATOM 719 CA GLN A 50 -23.172 12.357 -23.883 1.00 52.52 C ATOM 720 C GLN A 50 -24.656 12.273 -23.540 1.00 42.23 C ATOM 721 O GLN A 50 -25.047 11.592 -22.593 1.00 62.30 O ATOM 722 CB GLN A 50 -22.530 10.975 -23.766 1.00 34.31 C ATOM 723 CG GLN A 50 -21.430 10.725 -24.785 1.00 51.11 C ATOM 724 CD GLN A 50 -20.069 11.183 -24.299 1.00 42.31 C ATOM 725 OE1 GLN A 50 -19.376 11.938 -24.982 1.00 64.05 O ATOM 726 NE2 GLN A 50 -19.680 10.730 -23.115 1.00 31.30 N ATOM 0 H GLN A 50 -22.052 14.089 -23.504 1.00 52.35 H new ATOM 0 HA GLN A 50 -23.075 12.708 -24.910 1.00 52.52 H new ATOM 0 HB2 GLN A 50 -22.118 10.859 -22.764 1.00 34.31 H new ATOM 0 HB3 GLN A 50 -23.302 10.214 -23.883 1.00 34.31 H new ATOM 0 HG2 GLN A 50 -21.390 9.661 -25.017 1.00 51.11 H new ATOM 0 HG3 GLN A 50 -21.674 11.244 -25.712 1.00 51.11 H new ATOM 0 HE21 GLN A 50 -20.287 10.106 -22.583 1.00 31.30 H new ATOM 0 HE22 GLN A 50 -18.774 11.006 -22.736 1.00 31.30 H new ATOM 733 N GLY A 51 -25.480 12.971 -24.317 1.00 64.15 N ATOM 734 CA GLY A 51 -26.911 12.961 -24.078 1.00 63.24 C ATOM 735 C GLY A 51 -27.474 11.557 -23.988 1.00 72.05 C ATOM 736 O GLY A 51 -27.662 10.890 -25.006 1.00 75.22 O ATOM 0 H GLY A 51 -25.181 13.543 -25.107 1.00 64.15 H new ATOM 0 HA2 GLY A 51 -27.125 13.495 -23.152 1.00 63.24 H new ATOM 0 HA3 GLY A 51 -27.414 13.500 -24.881 1.00 63.24 H new ATOM 740 N TYR A 52 -27.743 11.106 -22.768 1.00 5.01 N ATOM 741 CA TYR A 52 -28.284 9.771 -22.549 1.00 73.42 C ATOM 742 C TYR A 52 -29.805 9.772 -22.666 1.00 41.54 C ATOM 743 O TYR A 52 -30.440 10.741 -22.255 1.00 53.22 O ATOM 744 CB TYR A 52 -27.869 9.249 -21.172 1.00 0.24 C ATOM 745 CG TYR A 52 -26.379 9.313 -20.924 1.00 23.45 C ATOM 746 CD1 TYR A 52 -25.480 8.751 -21.822 1.00 54.34 C ATOM 747 CD2 TYR A 52 -25.870 9.937 -19.791 1.00 23.21 C ATOM 748 CE1 TYR A 52 -24.118 8.808 -21.599 1.00 63.43 C ATOM 749 CE2 TYR A 52 -24.509 9.999 -19.561 1.00 34.01 C ATOM 750 CZ TYR A 52 -23.637 9.432 -20.466 1.00 41.55 C ATOM 751 OH TYR A 52 -22.281 9.490 -20.241 1.00 43.54 O ATOM 0 H TYR A 52 -27.595 11.646 -21.915 1.00 5.01 H new ATOM 0 HA TYR A 52 -27.879 9.113 -23.318 1.00 73.42 H new ATOM 0 HB2 TYR A 52 -28.382 9.828 -20.404 1.00 0.24 H new ATOM 0 HB3 TYR A 52 -28.202 8.216 -21.069 1.00 0.24 H new ATOM 0 HD1 TYR A 52 -25.852 8.261 -22.710 1.00 54.34 H new ATOM 0 HD2 TYR A 52 -26.550 10.381 -19.079 1.00 23.21 H new ATOM 0 HE1 TYR A 52 -23.433 8.366 -22.308 1.00 63.43 H new ATOM 0 HE2 TYR A 52 -24.130 10.489 -18.676 1.00 34.01 H new ATOM 0 HH TYR A 52 -21.955 10.394 -20.436 1.00 43.54 H new HETATM 760 N NH2 A 53 -30.348 8.699 -23.220 1.00 55.55 N TER 763 NH2 A 53