USER MOD reduce.3.24.130724 H: found=0, std=0, add=411, rem=0, adj=12 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 50 GLN : amide:sc= 0.336 X(o=0.3,f=-0.034) USER MOD Set 1.2: A 52 TYR OH : rot 180:sc= -0.0335 USER MOD Set 2.1: A 28 HIS : no HD1:sc= -0.25 X(o=-0.48,f=-0.25) USER MOD Set 2.2: A 31 TYR OH : rot 150:sc= -0.228 USER MOD Set 3.1: A 4 SER OG : rot 150:sc= 0.561 USER MOD Set 3.2: A 6 ASN : amide:sc= -0.897 K(o=0.078,f=0.83) USER MOD Set 3.3: A 29 GLN : amide:sc= 0.414 K(o=0.078,f=0.83) USER MOD Single : A 1 TYR N :NH3+ -139:sc= 1.46 (180deg=-0.15) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0548 K(o=-0.055,f=-1.8) USER MOD Single : A 5 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= -0.166 X(o=-0.17,f=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 1:sc= 0.81! USER MOD Single : A 22 THR OG1 : rot 115:sc= 1.23 USER MOD Single : A 24 GLN : amide:sc= -0.657 K(o=-0.66,f=-0.059) USER MOD Single : A 25 LYS NZ :NH3+ -179:sc= 0.338 (180deg=0.338) USER MOD Single : A 32 GLN : amide:sc= -1.37 K(o=-1.4,f=-2.1) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 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 K(o=0,f=-1.3) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 48 SER OG : rot 31:sc= 0.142 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 0.311 2.651 6.764 1.00 74.12 N1+ ATOM 2 CA TYR A 1 -0.097 2.866 8.148 1.00 41.23 C ATOM 3 C TYR A 1 -1.029 1.755 8.621 1.00 11.31 C ATOM 4 O TYR A 1 -0.915 1.271 9.747 1.00 4.11 O ATOM 5 CB TYR A 1 -0.787 4.224 8.292 1.00 21.20 C ATOM 6 CG TYR A 1 -1.751 4.536 7.170 1.00 71.12 C ATOM 7 CD1 TYR A 1 -1.306 5.112 5.986 1.00 1.14 C ATOM 8 CD2 TYR A 1 -3.105 4.253 7.292 1.00 70.14 C ATOM 9 CE1 TYR A 1 -2.183 5.400 4.958 1.00 35.34 C ATOM 10 CE2 TYR A 1 -3.990 4.535 6.269 1.00 42.03 C ATOM 11 CZ TYR A 1 -3.524 5.109 5.104 1.00 43.44 C ATOM 12 OH TYR A 1 -4.400 5.392 4.081 1.00 14.02 O ATOM 0 H1 TYR A 1 1.320 2.879 6.660 1.00 74.12 H new ATOM 0 H2 TYR A 1 0.153 1.656 6.506 1.00 74.12 H new ATOM 0 H3 TYR A 1 -0.249 3.264 6.138 1.00 74.12 H new ATOM 0 HA TYR A 1 0.798 2.852 8.771 1.00 41.23 H new ATOM 0 HB2 TYR A 1 -1.325 4.250 9.240 1.00 21.20 H new ATOM 0 HB3 TYR A 1 -0.028 5.005 8.335 1.00 21.20 H new ATOM 0 HD1 TYR A 1 -0.257 5.338 5.868 1.00 1.14 H new ATOM 0 HD2 TYR A 1 -3.473 3.804 8.203 1.00 70.14 H new ATOM 0 HE1 TYR A 1 -1.821 5.850 4.045 1.00 35.34 H new ATOM 0 HE2 TYR A 1 -5.040 4.308 6.381 1.00 42.03 H new ATOM 0 HH TYR A 1 -5.306 5.125 4.343 1.00 14.02 H new ATOM 21 N ARG A 2 -1.951 1.356 7.751 1.00 70.03 N ATOM 22 CA ARG A 2 -2.905 0.302 8.078 1.00 4.44 C ATOM 23 C ARG A 2 -3.314 -0.468 6.827 1.00 52.32 C ATOM 24 O ARG A 2 -3.343 -1.698 6.826 1.00 22.45 O ATOM 25 CB ARG A 2 -4.143 0.898 8.752 1.00 62.42 C ATOM 26 CG ARG A 2 -4.958 -0.120 9.534 1.00 5.22 C ATOM 27 CD ARG A 2 -5.928 -0.868 8.634 1.00 40.21 C ATOM 28 NE ARG A 2 -7.016 -1.480 9.390 1.00 70.24 N ATOM 29 CZ ARG A 2 -8.055 -0.801 9.862 1.00 32.42 C ATOM 30 NH1 ARG A 2 -8.147 0.506 9.658 1.00 61.23 N ATOM 31 NH2 ARG A 2 -9.007 -1.429 10.542 1.00 43.13 N ATOM 0 H ARG A 2 -2.058 1.746 6.815 1.00 70.03 H new ATOM 0 HA ARG A 2 -2.422 -0.391 8.767 1.00 4.44 H new ATOM 0 HB2 ARG A 2 -3.831 1.696 9.425 1.00 62.42 H new ATOM 0 HB3 ARG A 2 -4.778 1.352 7.991 1.00 62.42 H new ATOM 0 HG2 ARG A 2 -4.287 -0.830 10.017 1.00 5.22 H new ATOM 0 HG3 ARG A 2 -5.511 0.386 10.326 1.00 5.22 H new ATOM 0 HD2 ARG A 2 -6.341 -0.180 7.896 1.00 40.21 H new ATOM 0 HD3 ARG A 2 -5.390 -1.640 8.084 1.00 40.21 H new ATOM 0 HE ARG A 2 -6.976 -2.484 9.565 1.00 70.24 H new ATOM 0 HH11 ARG A 2 -7.418 0.993 9.137 1.00 61.23 H new ATOM 0 HH12 ARG A 2 -8.947 1.024 10.022 1.00 61.23 H new ATOM 0 HH21 ARG A 2 -8.941 -2.434 10.702 1.00 43.13 H new ATOM 0 HH22 ARG A 2 -9.805 -0.906 10.904 1.00 43.13 H new ATOM 42 N GLN A 3 -3.631 0.264 5.764 1.00 11.24 N ATOM 43 CA GLN A 3 -4.040 -0.351 4.507 1.00 53.40 C ATOM 44 C GLN A 3 -3.025 -1.395 4.056 1.00 40.00 C ATOM 45 O GLN A 3 -3.375 -2.549 3.809 1.00 71.43 O ATOM 46 CB GLN A 3 -4.208 0.716 3.424 1.00 42.13 C ATOM 47 CG GLN A 3 -5.507 1.497 3.535 1.00 54.15 C ATOM 48 CD GLN A 3 -6.707 0.706 3.051 1.00 23.45 C ATOM 49 OE1 GLN A 3 -6.609 -0.493 2.790 1.00 72.22 O ATOM 50 NE2 GLN A 3 -7.847 1.375 2.931 1.00 74.53 N ATOM 0 H GLN A 3 -3.612 1.284 5.748 1.00 11.24 H new ATOM 0 HA GLN A 3 -4.997 -0.848 4.669 1.00 53.40 H new ATOM 0 HB2 GLN A 3 -3.370 1.411 3.478 1.00 42.13 H new ATOM 0 HB3 GLN A 3 -4.164 0.238 2.445 1.00 42.13 H new ATOM 0 HG2 GLN A 3 -5.664 1.788 4.574 1.00 54.15 H new ATOM 0 HG3 GLN A 3 -5.425 2.416 2.955 1.00 54.15 H new ATOM 0 HE21 GLN A 3 -7.882 2.369 3.159 1.00 74.53 H new ATOM 0 HE22 GLN A 3 -8.688 0.895 2.611 1.00 74.53 H new ATOM 57 N SER A 4 -1.766 -0.983 3.952 1.00 64.02 N ATOM 58 CA SER A 4 -0.700 -1.882 3.527 1.00 63.14 C ATOM 59 C SER A 4 0.670 -1.293 3.851 1.00 31.30 C ATOM 60 O SER A 4 0.822 -0.078 3.969 1.00 24.30 O ATOM 61 CB SER A 4 -0.806 -2.159 2.026 1.00 62.43 C ATOM 62 OG SER A 4 -0.089 -3.329 1.670 1.00 24.14 O ATOM 0 H SER A 4 -1.459 -0.032 4.156 1.00 64.02 H new ATOM 0 HA SER A 4 -0.811 -2.820 4.072 1.00 63.14 H new ATOM 0 HB2 SER A 4 -1.854 -2.272 1.747 1.00 62.43 H new ATOM 0 HB3 SER A 4 -0.418 -1.307 1.468 1.00 62.43 H new ATOM 0 HG SER A 4 -0.519 -3.754 0.898 1.00 24.14 H new ATOM 67 N MET A 5 1.663 -2.165 3.993 1.00 12.00 N ATOM 68 CA MET A 5 3.020 -1.732 4.303 1.00 4.31 C ATOM 69 C MET A 5 4.031 -2.818 3.949 1.00 24.40 C ATOM 70 O MET A 5 3.718 -4.007 3.987 1.00 55.20 O ATOM 71 CB MET A 5 3.138 -1.372 5.785 1.00 4.00 C ATOM 72 CG MET A 5 4.334 -0.489 6.103 1.00 13.32 C ATOM 73 SD MET A 5 4.662 -0.374 7.872 1.00 72.41 S ATOM 74 CE MET A 5 6.441 -0.168 7.874 1.00 22.24 C ATOM 0 H MET A 5 1.553 -3.175 3.898 1.00 12.00 H new ATOM 0 HA MET A 5 3.238 -0.848 3.704 1.00 4.31 H new ATOM 0 HB2 MET A 5 2.227 -0.863 6.100 1.00 4.00 H new ATOM 0 HB3 MET A 5 3.209 -2.290 6.369 1.00 4.00 H new ATOM 0 HG2 MET A 5 5.216 -0.884 5.599 1.00 13.32 H new ATOM 0 HG3 MET A 5 4.159 0.510 5.704 1.00 13.32 H new ATOM 0 HE1 MET A 5 6.796 -0.082 8.901 1.00 22.24 H new ATOM 0 HE2 MET A 5 6.908 -1.031 7.400 1.00 22.24 H new ATOM 0 HE3 MET A 5 6.703 0.735 7.323 1.00 22.24 H new ATOM 82 N ASN A 6 5.246 -2.401 3.607 1.00 71.15 N ATOM 83 CA ASN A 6 6.303 -3.339 3.246 1.00 50.45 C ATOM 84 C ASN A 6 7.651 -2.632 3.159 1.00 64.01 C ATOM 85 O ASN A 6 7.718 -1.427 2.919 1.00 10.13 O ATOM 86 CB ASN A 6 5.981 -4.013 1.910 1.00 21.22 C ATOM 87 CG ASN A 6 5.860 -3.016 0.773 1.00 21.22 C ATOM 88 OD1 ASN A 6 4.757 -2.679 0.343 1.00 44.22 O ATOM 89 ND2 ASN A 6 6.998 -2.540 0.282 1.00 3.52 N ATOM 0 H ASN A 6 5.523 -1.420 3.572 1.00 71.15 H new ATOM 0 HA ASN A 6 6.361 -4.100 4.025 1.00 50.45 H new ATOM 0 HB2 ASN A 6 6.762 -4.736 1.674 1.00 21.22 H new ATOM 0 HB3 ASN A 6 5.048 -4.569 2.002 1.00 21.22 H new ATOM 0 HD21 ASN A 6 6.981 -1.866 -0.483 1.00 3.52 H new ATOM 0 HD22 ASN A 6 7.889 -2.848 0.670 1.00 3.52 H new ATOM 95 N ASN A 7 8.725 -3.390 3.354 1.00 43.12 N ATOM 96 CA ASN A 7 10.073 -2.836 3.298 1.00 41.05 C ATOM 97 C ASN A 7 11.016 -3.775 2.550 1.00 43.23 C ATOM 98 O ASN A 7 12.175 -3.942 2.931 1.00 35.45 O ATOM 99 CB ASN A 7 10.602 -2.583 4.710 1.00 31.23 C ATOM 100 CG ASN A 7 10.335 -3.747 5.645 1.00 15.43 C ATOM 101 OD1 ASN A 7 11.189 -4.610 5.841 1.00 44.32 O ATOM 102 ND2 ASN A 7 9.142 -3.773 6.229 1.00 21.52 N ATOM 0 H ASN A 7 8.688 -4.390 3.552 1.00 43.12 H new ATOM 0 HA ASN A 7 10.028 -1.889 2.759 1.00 41.05 H new ATOM 0 HB2 ASN A 7 11.675 -2.396 4.665 1.00 31.23 H new ATOM 0 HB3 ASN A 7 10.138 -1.683 5.113 1.00 31.23 H new ATOM 0 HD21 ASN A 7 8.904 -4.530 6.869 1.00 21.52 H new ATOM 0 HD22 ASN A 7 8.464 -3.036 6.037 1.00 21.52 H new ATOM 108 N PHE A 8 10.512 -4.385 1.482 1.00 14.32 N ATOM 109 CA PHE A 8 11.308 -5.306 0.681 1.00 41.23 C ATOM 110 C PHE A 8 10.669 -5.531 -0.687 1.00 10.02 C ATOM 111 O PHE A 8 9.649 -4.923 -1.012 1.00 45.25 O ATOM 112 CB PHE A 8 11.466 -6.643 1.408 1.00 73.33 C ATOM 113 CG PHE A 8 10.218 -7.092 2.114 1.00 1.12 C ATOM 114 CD1 PHE A 8 9.036 -7.268 1.413 1.00 73.52 C ATOM 115 CD2 PHE A 8 10.228 -7.338 3.477 1.00 73.34 C ATOM 116 CE1 PHE A 8 7.886 -7.680 2.060 1.00 61.40 C ATOM 117 CE2 PHE A 8 9.081 -7.751 4.130 1.00 55.01 C ATOM 118 CZ PHE A 8 7.908 -7.923 3.420 1.00 23.02 C ATOM 0 H PHE A 8 9.555 -4.258 1.152 1.00 14.32 H new ATOM 0 HA PHE A 8 12.292 -4.861 0.534 1.00 41.23 H new ATOM 0 HB2 PHE A 8 11.761 -7.406 0.688 1.00 73.33 H new ATOM 0 HB3 PHE A 8 12.275 -6.560 2.134 1.00 73.33 H new ATOM 0 HD1 PHE A 8 9.013 -7.081 0.350 1.00 73.52 H new ATOM 0 HD2 PHE A 8 11.142 -7.206 4.036 1.00 73.34 H new ATOM 0 HE1 PHE A 8 6.970 -7.812 1.503 1.00 61.40 H new ATOM 0 HE2 PHE A 8 9.102 -7.939 5.193 1.00 55.01 H new ATOM 0 HZ PHE A 8 7.011 -8.247 3.927 1.00 23.02 H new ATOM 127 N GLN A 9 11.276 -6.406 -1.481 1.00 64.32 N ATOM 128 CA GLN A 9 10.767 -6.709 -2.813 1.00 24.13 C ATOM 129 C GLN A 9 9.322 -7.190 -2.747 1.00 53.11 C ATOM 130 O GLN A 9 8.468 -6.728 -3.504 1.00 45.13 O ATOM 131 CB GLN A 9 11.639 -7.771 -3.486 1.00 31.11 C ATOM 132 CG GLN A 9 11.829 -9.024 -2.645 1.00 45.24 C ATOM 133 CD GLN A 9 12.879 -9.956 -3.217 1.00 5.14 C ATOM 134 OE1 GLN A 9 13.986 -10.062 -2.689 1.00 10.44 O ATOM 135 NE2 GLN A 9 12.536 -10.640 -4.302 1.00 42.01 N ATOM 0 H GLN A 9 12.121 -6.918 -1.225 1.00 64.32 H new ATOM 0 HA GLN A 9 10.800 -5.793 -3.404 1.00 24.13 H new ATOM 0 HB2 GLN A 9 11.189 -8.048 -4.439 1.00 31.11 H new ATOM 0 HB3 GLN A 9 12.616 -7.340 -3.708 1.00 31.11 H new ATOM 0 HG2 GLN A 9 12.115 -8.738 -1.633 1.00 45.24 H new ATOM 0 HG3 GLN A 9 10.880 -9.554 -2.570 1.00 45.24 H new ATOM 0 HE21 GLN A 9 11.607 -10.522 -4.707 1.00 42.01 H new ATOM 0 HE22 GLN A 9 13.201 -11.284 -4.730 1.00 42.01 H new ATOM 142 N GLY A 10 9.052 -8.120 -1.835 1.00 2.52 N ATOM 143 CA GLY A 10 7.708 -8.647 -1.688 1.00 21.21 C ATOM 144 C GLY A 10 7.699 -10.077 -1.185 1.00 33.22 C ATOM 145 O GLY A 10 6.893 -10.895 -1.631 1.00 10.14 O ATOM 0 H GLY A 10 9.740 -8.517 -1.196 1.00 2.52 H new ATOM 0 HA2 GLY A 10 7.148 -8.018 -0.996 1.00 21.21 H new ATOM 0 HA3 GLY A 10 7.195 -8.600 -2.649 1.00 21.21 H new ATOM 149 N LEU A 11 8.596 -10.381 -0.254 1.00 2.10 N ATOM 150 CA LEU A 11 8.690 -11.722 0.311 1.00 51.15 C ATOM 151 C LEU A 11 7.420 -12.081 1.076 1.00 32.52 C ATOM 152 O LEU A 11 6.777 -13.092 0.793 1.00 25.41 O ATOM 153 CB LEU A 11 9.903 -11.825 1.236 1.00 11.22 C ATOM 154 CG LEU A 11 10.158 -10.622 2.146 1.00 73.04 C ATOM 155 CD1 LEU A 11 10.071 -11.030 3.607 1.00 23.52 C ATOM 156 CD2 LEU A 11 11.513 -10.000 1.842 1.00 61.23 C ATOM 0 H LEU A 11 9.269 -9.716 0.126 1.00 2.10 H new ATOM 0 HA LEU A 11 8.809 -12.428 -0.511 1.00 51.15 H new ATOM 0 HB2 LEU A 11 9.784 -12.710 1.862 1.00 11.22 H new ATOM 0 HB3 LEU A 11 10.790 -11.986 0.623 1.00 11.22 H new ATOM 0 HG LEU A 11 9.388 -9.875 1.953 1.00 73.04 H new ATOM 0 HD11 LEU A 11 10.255 -10.161 4.239 1.00 23.52 H new ATOM 0 HD12 LEU A 11 9.077 -11.426 3.816 1.00 23.52 H new ATOM 0 HD13 LEU A 11 10.818 -11.796 3.816 1.00 23.52 H new ATOM 0 HD21 LEU A 11 11.677 -9.146 2.499 1.00 61.23 H new ATOM 0 HD22 LEU A 11 12.297 -10.739 2.005 1.00 61.23 H new ATOM 0 HD23 LEU A 11 11.537 -9.669 0.804 1.00 61.23 H new ATOM 167 N ARG A 12 7.064 -11.244 2.046 1.00 42.23 N ATOM 168 CA ARG A 12 5.870 -11.472 2.851 1.00 22.41 C ATOM 169 C ARG A 12 4.703 -10.629 2.345 1.00 4.00 C ATOM 170 O ARG A 12 3.790 -10.298 3.102 1.00 42.55 O ATOM 171 CB ARG A 12 6.151 -11.146 4.320 1.00 52.13 C ATOM 172 CG ARG A 12 7.094 -12.129 4.993 1.00 52.30 C ATOM 173 CD ARG A 12 7.764 -11.513 6.210 1.00 20.14 C ATOM 174 NE ARG A 12 7.729 -12.405 7.366 1.00 75.05 N ATOM 175 CZ ARG A 12 6.618 -12.698 8.035 1.00 45.35 C ATOM 176 NH1 ARG A 12 5.460 -12.171 7.665 1.00 31.32 N ATOM 177 NH2 ARG A 12 6.667 -13.519 9.076 1.00 52.22 N ATOM 0 H ARG A 12 7.585 -10.403 2.293 1.00 42.23 H new ATOM 0 HA ARG A 12 5.599 -12.524 2.764 1.00 22.41 H new ATOM 0 HB2 ARG A 12 6.576 -10.145 4.386 1.00 52.13 H new ATOM 0 HB3 ARG A 12 5.208 -11.128 4.866 1.00 52.13 H new ATOM 0 HG2 ARG A 12 6.541 -13.019 5.292 1.00 52.30 H new ATOM 0 HG3 ARG A 12 7.854 -12.451 4.281 1.00 52.30 H new ATOM 0 HD2 ARG A 12 8.799 -11.272 5.970 1.00 20.14 H new ATOM 0 HD3 ARG A 12 7.268 -10.575 6.461 1.00 20.14 H new ATOM 0 HE ARG A 12 8.604 -12.826 7.677 1.00 75.05 H new ATOM 0 HH11 ARG A 12 5.420 -11.539 6.865 1.00 31.32 H new ATOM 0 HH12 ARG A 12 4.609 -12.397 8.180 1.00 31.32 H new ATOM 0 HH21 ARG A 12 7.557 -13.926 9.363 1.00 52.22 H new ATOM 0 HH22 ARG A 12 5.814 -13.744 9.589 1.00 52.22 H new ATOM 188 N SER A 13 4.741 -10.286 1.061 1.00 64.43 N ATOM 189 CA SER A 13 3.689 -9.479 0.455 1.00 45.23 C ATOM 190 C SER A 13 2.652 -10.363 -0.229 1.00 71.12 C ATOM 191 O SER A 13 2.085 -9.993 -1.259 1.00 22.53 O ATOM 192 CB SER A 13 4.288 -8.499 -0.556 1.00 71.05 C ATOM 193 OG SER A 13 3.587 -7.268 -0.551 1.00 3.13 O ATOM 0 H SER A 13 5.489 -10.554 0.421 1.00 64.43 H new ATOM 0 HA SER A 13 3.195 -8.916 1.247 1.00 45.23 H new ATOM 0 HB2 SER A 13 5.338 -8.324 -0.319 1.00 71.05 H new ATOM 0 HB3 SER A 13 4.255 -8.936 -1.554 1.00 71.05 H new ATOM 0 HG SER A 13 3.990 -6.659 -1.204 1.00 3.13 H new ATOM 198 N PHE A 14 2.407 -11.534 0.350 1.00 51.45 N ATOM 199 CA PHE A 14 1.438 -12.473 -0.203 1.00 42.01 C ATOM 200 C PHE A 14 1.351 -13.732 0.654 1.00 52.22 C ATOM 201 O PHE A 14 2.329 -14.141 1.278 1.00 53.11 O ATOM 202 CB PHE A 14 1.819 -12.844 -1.639 1.00 34.34 C ATOM 203 CG PHE A 14 0.951 -13.920 -2.229 1.00 10.45 C ATOM 204 CD1 PHE A 14 1.072 -15.234 -1.808 1.00 24.04 C ATOM 205 CD2 PHE A 14 0.015 -13.615 -3.204 1.00 64.42 C ATOM 206 CE1 PHE A 14 0.277 -16.226 -2.351 1.00 21.13 C ATOM 207 CE2 PHE A 14 -0.784 -14.603 -3.749 1.00 62.32 C ATOM 208 CZ PHE A 14 -0.653 -15.910 -3.322 1.00 21.22 C ATOM 0 H PHE A 14 2.866 -11.855 1.202 1.00 51.45 H new ATOM 0 HA PHE A 14 0.461 -11.990 -0.207 1.00 42.01 H new ATOM 0 HB2 PHE A 14 1.757 -11.954 -2.265 1.00 34.34 H new ATOM 0 HB3 PHE A 14 2.857 -13.175 -1.657 1.00 34.34 H new ATOM 0 HD1 PHE A 14 1.796 -15.486 -1.047 1.00 24.04 H new ATOM 0 HD2 PHE A 14 -0.092 -12.595 -3.542 1.00 64.42 H new ATOM 0 HE1 PHE A 14 0.383 -17.247 -2.016 1.00 21.13 H new ATOM 0 HE2 PHE A 14 -1.510 -14.353 -4.508 1.00 62.32 H new ATOM 0 HZ PHE A 14 -1.276 -16.683 -3.746 1.00 21.22 H new ATOM 217 N GLY A 15 0.170 -14.343 0.679 1.00 55.32 N ATOM 218 CA GLY A 15 -0.025 -15.549 1.462 1.00 31.41 C ATOM 219 C GLY A 15 -1.346 -16.229 1.161 1.00 64.53 C ATOM 220 O GLY A 15 -1.452 -17.454 1.232 1.00 41.15 O ATOM 0 H GLY A 15 -0.655 -14.024 0.171 1.00 55.32 H new ATOM 0 HA2 GLY A 15 0.791 -16.244 1.263 1.00 31.41 H new ATOM 0 HA3 GLY A 15 0.019 -15.301 2.522 1.00 31.41 H new ATOM 224 N CYS A 16 -2.356 -15.434 0.827 1.00 52.35 N ATOM 225 CA CYS A 16 -3.677 -15.965 0.516 1.00 54.15 C ATOM 226 C CYS A 16 -4.048 -15.685 -0.938 1.00 60.42 C ATOM 227 O CYS A 16 -3.842 -14.581 -1.440 1.00 53.32 O ATOM 228 CB CYS A 16 -4.727 -15.356 1.446 1.00 32.32 C ATOM 229 SG CYS A 16 -4.926 -13.555 1.266 1.00 61.12 S ATOM 0 H CYS A 16 -2.285 -14.418 0.765 1.00 52.35 H new ATOM 0 HA CYS A 16 -3.650 -17.044 0.665 1.00 54.15 H new ATOM 0 HB2 CYS A 16 -5.687 -15.837 1.257 1.00 32.32 H new ATOM 0 HB3 CYS A 16 -4.456 -15.579 2.478 1.00 32.32 H new ATOM 233 N ARG A 17 -4.595 -16.695 -1.609 1.00 24.21 N ATOM 234 CA ARG A 17 -4.993 -16.558 -3.005 1.00 23.54 C ATOM 235 C ARG A 17 -5.974 -15.403 -3.179 1.00 70.12 C ATOM 236 O ARG A 17 -5.819 -14.573 -4.074 1.00 2.41 O ATOM 237 CB ARG A 17 -5.624 -17.859 -3.506 1.00 44.50 C ATOM 238 CG ARG A 17 -5.142 -18.276 -4.886 1.00 35.43 C ATOM 239 CD ARG A 17 -5.425 -17.203 -5.924 1.00 14.22 C ATOM 240 NE ARG A 17 -5.732 -17.774 -7.233 1.00 12.12 N ATOM 241 CZ ARG A 17 -4.806 -18.199 -8.085 1.00 24.13 C ATOM 242 NH1 ARG A 17 -3.521 -18.119 -7.765 1.00 41.35 N ATOM 243 NH2 ARG A 17 -5.163 -18.707 -9.257 1.00 60.21 N ATOM 0 H ARG A 17 -4.772 -17.616 -1.208 1.00 24.21 H new ATOM 0 HA ARG A 17 -4.101 -16.345 -3.593 1.00 23.54 H new ATOM 0 HB2 ARG A 17 -5.404 -18.657 -2.797 1.00 44.50 H new ATOM 0 HB3 ARG A 17 -6.708 -17.743 -3.528 1.00 44.50 H new ATOM 0 HG2 ARG A 17 -4.071 -18.478 -4.853 1.00 35.43 H new ATOM 0 HG3 ARG A 17 -5.632 -19.205 -5.178 1.00 35.43 H new ATOM 0 HD2 ARG A 17 -6.262 -16.589 -5.591 1.00 14.22 H new ATOM 0 HD3 ARG A 17 -4.561 -16.545 -6.010 1.00 14.22 H new ATOM 0 HE ARG A 17 -6.711 -17.851 -7.508 1.00 12.12 H new ATOM 0 HH11 ARG A 17 -3.243 -17.731 -6.864 1.00 41.35 H new ATOM 0 HH12 ARG A 17 -2.811 -18.446 -8.420 1.00 41.35 H new ATOM 0 HH21 ARG A 17 -6.150 -18.772 -9.505 1.00 60.21 H new ATOM 0 HH22 ARG A 17 -4.450 -19.033 -9.910 1.00 60.21 H new ATOM 254 N PHE A 18 -6.986 -15.357 -2.319 1.00 70.01 N ATOM 255 CA PHE A 18 -7.993 -14.306 -2.379 1.00 11.21 C ATOM 256 C PHE A 18 -8.566 -14.021 -0.993 1.00 13.32 C ATOM 257 O PHE A 18 -8.602 -14.899 -0.131 1.00 45.41 O ATOM 258 CB PHE A 18 -9.120 -14.702 -3.336 1.00 24.13 C ATOM 259 CG PHE A 18 -8.847 -14.334 -4.766 1.00 61.24 C ATOM 260 CD1 PHE A 18 -8.507 -13.036 -5.109 1.00 30.11 C ATOM 261 CD2 PHE A 18 -8.932 -15.287 -5.768 1.00 64.54 C ATOM 262 CE1 PHE A 18 -8.256 -12.694 -6.425 1.00 52.10 C ATOM 263 CE2 PHE A 18 -8.681 -14.952 -7.085 1.00 62.24 C ATOM 264 CZ PHE A 18 -8.343 -13.654 -7.415 1.00 35.13 C ATOM 0 H PHE A 18 -7.130 -16.036 -1.572 1.00 70.01 H new ATOM 0 HA PHE A 18 -7.513 -13.400 -2.749 1.00 11.21 H new ATOM 0 HB2 PHE A 18 -9.281 -15.778 -3.270 1.00 24.13 H new ATOM 0 HB3 PHE A 18 -10.044 -14.221 -3.015 1.00 24.13 H new ATOM 0 HD1 PHE A 18 -8.437 -12.282 -4.339 1.00 30.11 H new ATOM 0 HD2 PHE A 18 -9.197 -16.303 -5.517 1.00 64.54 H new ATOM 0 HE1 PHE A 18 -7.992 -11.678 -6.679 1.00 52.10 H new ATOM 0 HE2 PHE A 18 -8.749 -15.705 -7.856 1.00 62.24 H new ATOM 0 HZ PHE A 18 -8.147 -13.390 -8.444 1.00 35.13 H new ATOM 273 N GLY A 19 -9.012 -12.786 -0.787 1.00 35.25 N ATOM 274 CA GLY A 19 -9.577 -12.406 0.496 1.00 23.22 C ATOM 275 C GLY A 19 -9.254 -10.973 0.870 1.00 45.03 C ATOM 276 O GLY A 19 -9.849 -10.035 0.338 1.00 41.22 O ATOM 0 H GLY A 19 -8.993 -12.042 -1.484 1.00 35.25 H new ATOM 0 HA2 GLY A 19 -10.659 -12.535 0.466 1.00 23.22 H new ATOM 0 HA3 GLY A 19 -9.198 -13.074 1.269 1.00 23.22 H new ATOM 280 N THR A 20 -8.309 -10.801 1.790 1.00 10.31 N ATOM 281 CA THR A 20 -7.911 -9.472 2.237 1.00 44.43 C ATOM 282 C THR A 20 -6.423 -9.234 1.996 1.00 35.12 C ATOM 283 O THR A 20 -5.919 -8.132 2.209 1.00 25.24 O ATOM 284 CB THR A 20 -8.216 -9.267 3.732 1.00 13.03 C ATOM 285 OG1 THR A 20 -7.582 -8.073 4.203 1.00 51.32 O ATOM 286 CG2 THR A 20 -7.738 -10.457 4.550 1.00 71.52 C ATOM 0 H THR A 20 -7.805 -11.566 2.240 1.00 10.31 H new ATOM 0 HA THR A 20 -8.491 -8.756 1.654 1.00 44.43 H new ATOM 0 HB THR A 20 -9.296 -9.175 3.850 1.00 13.03 H new ATOM 0 HG1 THR A 20 -7.111 -7.638 3.462 1.00 51.32 H new ATOM 0 HG21 THR A 20 -7.964 -10.289 5.603 1.00 71.52 H new ATOM 0 HG22 THR A 20 -8.245 -11.360 4.209 1.00 71.52 H new ATOM 0 HG23 THR A 20 -6.662 -10.576 4.425 1.00 71.52 H new ATOM 294 N CYS A 21 -5.728 -10.275 1.551 1.00 25.32 N ATOM 295 CA CYS A 21 -4.298 -10.180 1.281 1.00 30.13 C ATOM 296 C CYS A 21 -3.968 -10.731 -0.103 1.00 14.12 C ATOM 297 O CYS A 21 -3.087 -11.578 -0.254 1.00 23.35 O ATOM 298 CB CYS A 21 -3.505 -10.939 2.346 1.00 22.25 C ATOM 299 SG CYS A 21 -4.200 -12.569 2.770 1.00 1.23 S ATOM 0 H CYS A 21 -6.131 -11.194 1.370 1.00 25.32 H new ATOM 0 HA CYS A 21 -4.018 -9.127 1.310 1.00 30.13 H new ATOM 0 HB2 CYS A 21 -2.482 -11.072 1.995 1.00 22.25 H new ATOM 0 HB3 CYS A 21 -3.456 -10.331 3.249 1.00 22.25 H new ATOM 303 N THR A 22 -4.682 -10.244 -1.113 1.00 51.35 N ATOM 304 CA THR A 22 -4.466 -10.688 -2.486 1.00 14.24 C ATOM 305 C THR A 22 -4.024 -9.531 -3.374 1.00 11.24 C ATOM 306 O THR A 22 -3.956 -8.384 -2.930 1.00 41.21 O ATOM 307 CB THR A 22 -5.741 -11.318 -3.079 1.00 2.20 C ATOM 308 OG1 THR A 22 -5.428 -11.996 -4.300 1.00 63.04 O ATOM 309 CG2 THR A 22 -6.798 -10.255 -3.339 1.00 30.21 C ATOM 0 H THR A 22 -5.415 -9.542 -1.007 1.00 51.35 H new ATOM 0 HA THR A 22 -3.678 -11.441 -2.455 1.00 14.24 H new ATOM 0 HB THR A 22 -6.137 -12.033 -2.358 1.00 2.20 H new ATOM 0 HG1 THR A 22 -5.581 -12.958 -4.189 1.00 63.04 H new ATOM 0 HG21 THR A 22 -7.689 -10.723 -3.758 1.00 30.21 H new ATOM 0 HG22 THR A 22 -7.054 -9.760 -2.402 1.00 30.21 H new ATOM 0 HG23 THR A 22 -6.409 -9.520 -4.044 1.00 30.21 H new ATOM 317 N VAL A 23 -3.723 -9.839 -4.632 1.00 10.52 N ATOM 318 CA VAL A 23 -3.289 -8.823 -5.584 1.00 25.50 C ATOM 319 C VAL A 23 -4.242 -7.634 -5.593 1.00 11.33 C ATOM 320 O VAL A 23 -3.830 -6.498 -5.826 1.00 52.21 O ATOM 321 CB VAL A 23 -3.188 -9.398 -7.010 1.00 34.02 C ATOM 322 CG1 VAL A 23 -2.298 -10.631 -7.027 1.00 63.13 C ATOM 323 CG2 VAL A 23 -4.572 -9.721 -7.552 1.00 31.14 C ATOM 0 H VAL A 23 -3.772 -10.783 -5.015 1.00 10.52 H new ATOM 0 HA VAL A 23 -2.302 -8.490 -5.263 1.00 25.50 H new ATOM 0 HB VAL A 23 -2.736 -8.645 -7.656 1.00 34.02 H new ATOM 0 HG11 VAL A 23 -2.239 -11.023 -8.042 1.00 63.13 H new ATOM 0 HG12 VAL A 23 -1.299 -10.363 -6.682 1.00 63.13 H new ATOM 0 HG13 VAL A 23 -2.717 -11.392 -6.368 1.00 63.13 H new ATOM 0 HG21 VAL A 23 -4.483 -10.126 -8.560 1.00 31.14 H new ATOM 0 HG22 VAL A 23 -5.053 -10.456 -6.907 1.00 31.14 H new ATOM 0 HG23 VAL A 23 -5.174 -8.812 -7.578 1.00 31.14 H new ATOM 333 N GLN A 24 -5.518 -7.904 -5.337 1.00 0.25 N ATOM 334 CA GLN A 24 -6.531 -6.854 -5.316 1.00 73.50 C ATOM 335 C GLN A 24 -6.346 -5.943 -4.107 1.00 45.13 C ATOM 336 O GLN A 24 -6.534 -4.730 -4.196 1.00 24.32 O ATOM 337 CB GLN A 24 -7.932 -7.469 -5.296 1.00 42.43 C ATOM 338 CG GLN A 24 -8.602 -7.500 -6.661 1.00 30.35 C ATOM 339 CD GLN A 24 -9.729 -8.510 -6.734 1.00 55.44 C ATOM 340 OE1 GLN A 24 -10.845 -8.184 -7.142 1.00 44.15 O ATOM 341 NE2 GLN A 24 -9.444 -9.746 -6.339 1.00 43.44 N ATOM 0 H GLN A 24 -5.875 -8.839 -5.141 1.00 0.25 H new ATOM 0 HA GLN A 24 -6.417 -6.255 -6.220 1.00 73.50 H new ATOM 0 HB2 GLN A 24 -7.868 -8.486 -4.909 1.00 42.43 H new ATOM 0 HB3 GLN A 24 -8.558 -6.904 -4.606 1.00 42.43 H new ATOM 0 HG2 GLN A 24 -8.992 -6.509 -6.893 1.00 30.35 H new ATOM 0 HG3 GLN A 24 -7.858 -7.736 -7.422 1.00 30.35 H new ATOM 0 HE21 GLN A 24 -8.506 -9.972 -6.008 1.00 43.44 H new ATOM 0 HE22 GLN A 24 -10.163 -10.469 -6.367 1.00 43.44 H new ATOM 348 N LYS A 25 -5.976 -6.536 -2.977 1.00 32.40 N ATOM 349 CA LYS A 25 -5.765 -5.779 -1.748 1.00 41.24 C ATOM 350 C LYS A 25 -4.361 -5.183 -1.713 1.00 25.34 C ATOM 351 O LYS A 25 -4.092 -4.249 -0.956 1.00 43.44 O ATOM 352 CB LYS A 25 -5.981 -6.676 -0.528 1.00 43.22 C ATOM 353 CG LYS A 25 -7.443 -6.859 -0.160 1.00 21.43 C ATOM 354 CD LYS A 25 -8.098 -7.944 -1.001 1.00 12.45 C ATOM 355 CE LYS A 25 -9.561 -7.628 -1.273 1.00 70.34 C ATOM 356 NZ LYS A 25 -10.300 -7.298 -0.023 1.00 71.22 N1+ ATOM 0 H LYS A 25 -5.816 -7.539 -2.887 1.00 32.40 H new ATOM 0 HA LYS A 25 -6.488 -4.964 -1.723 1.00 41.24 H new ATOM 0 HB2 LYS A 25 -5.539 -7.653 -0.723 1.00 43.22 H new ATOM 0 HB3 LYS A 25 -5.451 -6.250 0.324 1.00 43.22 H new ATOM 0 HG2 LYS A 25 -7.524 -7.117 0.896 1.00 21.43 H new ATOM 0 HG3 LYS A 25 -7.975 -5.918 -0.300 1.00 21.43 H new ATOM 0 HD2 LYS A 25 -7.564 -8.046 -1.946 1.00 12.45 H new ATOM 0 HD3 LYS A 25 -8.021 -8.902 -0.486 1.00 12.45 H new ATOM 0 HE2 LYS A 25 -9.628 -6.790 -1.966 1.00 70.34 H new ATOM 0 HE3 LYS A 25 -10.033 -8.482 -1.759 1.00 70.34 H new ATOM 0 HZ1 LYS A 25 -11.297 -7.106 -0.249 1.00 71.22 H new ATOM 0 HZ2 LYS A 25 -10.243 -8.101 0.636 1.00 71.22 H new ATOM 0 HZ3 LYS A 25 -9.877 -6.457 0.419 1.00 71.22 H new ATOM 366 N LEU A 26 -3.471 -5.728 -2.534 1.00 22.22 N ATOM 367 CA LEU A 26 -2.094 -5.249 -2.597 1.00 12.44 C ATOM 368 C LEU A 26 -1.956 -4.121 -3.614 1.00 23.04 C ATOM 369 O LEU A 26 -1.331 -3.097 -3.340 1.00 21.45 O ATOM 370 CB LEU A 26 -1.150 -6.397 -2.960 1.00 45.51 C ATOM 371 CG LEU A 26 0.222 -5.991 -3.501 1.00 71.20 C ATOM 372 CD1 LEU A 26 1.034 -5.287 -2.424 1.00 52.00 C ATOM 373 CD2 LEU A 26 0.969 -7.209 -4.023 1.00 63.23 C ATOM 0 H LEU A 26 -3.678 -6.502 -3.166 1.00 22.22 H new ATOM 0 HA LEU A 26 -1.824 -4.862 -1.614 1.00 12.44 H new ATOM 0 HB2 LEU A 26 -1.001 -7.013 -2.073 1.00 45.51 H new ATOM 0 HB3 LEU A 26 -1.641 -7.024 -3.704 1.00 45.51 H new ATOM 0 HG LEU A 26 0.075 -5.296 -4.328 1.00 71.20 H new ATOM 0 HD11 LEU A 26 2.007 -5.006 -2.827 1.00 52.00 H new ATOM 0 HD12 LEU A 26 0.505 -4.392 -2.096 1.00 52.00 H new ATOM 0 HD13 LEU A 26 1.173 -5.958 -1.576 1.00 52.00 H new ATOM 0 HD21 LEU A 26 1.943 -6.903 -4.404 1.00 63.23 H new ATOM 0 HD22 LEU A 26 1.105 -7.927 -3.214 1.00 63.23 H new ATOM 0 HD23 LEU A 26 0.395 -7.672 -4.825 1.00 63.23 H new ATOM 384 N ALA A 27 -2.546 -4.315 -4.789 1.00 4.02 N ATOM 385 CA ALA A 27 -2.492 -3.312 -5.845 1.00 62.45 C ATOM 386 C ALA A 27 -3.075 -1.985 -5.373 1.00 73.40 C ATOM 387 O ALA A 27 -2.807 -0.934 -5.957 1.00 74.54 O ATOM 388 CB ALA A 27 -3.232 -3.806 -7.081 1.00 24.53 C ATOM 0 H ALA A 27 -3.067 -5.157 -5.033 1.00 4.02 H new ATOM 0 HA ALA A 27 -1.446 -3.148 -6.102 1.00 62.45 H new ATOM 0 HB1 ALA A 27 -3.184 -3.047 -7.862 1.00 24.53 H new ATOM 0 HB2 ALA A 27 -2.769 -4.725 -7.439 1.00 24.53 H new ATOM 0 HB3 ALA A 27 -4.274 -4.000 -6.828 1.00 24.53 H new ATOM 394 N HIS A 28 -3.875 -2.040 -4.313 1.00 11.23 N ATOM 395 CA HIS A 28 -4.496 -0.840 -3.761 1.00 72.54 C ATOM 396 C HIS A 28 -3.451 0.237 -3.487 1.00 61.13 C ATOM 397 O HIS A 28 -3.754 1.429 -3.511 1.00 73.00 O ATOM 398 CB HIS A 28 -5.249 -1.177 -2.474 1.00 53.32 C ATOM 399 CG HIS A 28 -6.681 -1.556 -2.699 1.00 53.31 C ATOM 400 ND1 HIS A 28 -7.600 -1.668 -1.677 1.00 23.43 N ATOM 401 CD2 HIS A 28 -7.352 -1.846 -3.839 1.00 3.14 C ATOM 402 CE1 HIS A 28 -8.772 -2.014 -2.177 1.00 63.41 C ATOM 403 NE2 HIS A 28 -8.649 -2.127 -3.487 1.00 53.02 N ATOM 0 H HIS A 28 -4.109 -2.901 -3.819 1.00 11.23 H new ATOM 0 HA HIS A 28 -5.202 -0.455 -4.496 1.00 72.54 H new ATOM 0 HB2 HIS A 28 -4.740 -1.998 -1.969 1.00 53.32 H new ATOM 0 HB3 HIS A 28 -5.210 -0.318 -1.804 1.00 53.32 H new ATOM 0 HD2 HIS A 28 -6.943 -1.855 -4.839 1.00 3.14 H new ATOM 0 HE1 HIS A 28 -9.677 -2.177 -1.611 1.00 63.41 H new ATOM 0 HE2 HIS A 28 -9.396 -2.382 -4.133 1.00 53.02 H new ATOM 410 N GLN A 29 -2.221 -0.193 -3.225 1.00 63.44 N ATOM 411 CA GLN A 29 -1.132 0.735 -2.945 1.00 42.25 C ATOM 412 C GLN A 29 -0.242 0.916 -4.170 1.00 42.12 C ATOM 413 O GLN A 29 0.493 1.899 -4.276 1.00 22.01 O ATOM 414 CB GLN A 29 -0.299 0.235 -1.763 1.00 40.34 C ATOM 415 CG GLN A 29 0.321 -1.134 -1.993 1.00 2.14 C ATOM 416 CD GLN A 29 1.641 -1.306 -1.267 1.00 44.33 C ATOM 417 OE1 GLN A 29 2.660 -0.741 -1.666 1.00 41.21 O ATOM 418 NE2 GLN A 29 1.630 -2.089 -0.195 1.00 73.22 N ATOM 0 H GLN A 29 -1.954 -1.177 -3.201 1.00 63.44 H new ATOM 0 HA GLN A 29 -1.568 1.701 -2.690 1.00 42.25 H new ATOM 0 HB2 GLN A 29 0.494 0.954 -1.558 1.00 40.34 H new ATOM 0 HB3 GLN A 29 -0.930 0.195 -0.875 1.00 40.34 H new ATOM 0 HG2 GLN A 29 -0.375 -1.904 -1.661 1.00 2.14 H new ATOM 0 HG3 GLN A 29 0.476 -1.284 -3.061 1.00 2.14 H new ATOM 0 HE21 GLN A 29 0.763 -2.537 0.100 1.00 73.22 H new ATOM 0 HE22 GLN A 29 2.489 -2.242 0.334 1.00 73.22 H new ATOM 425 N ILE A 30 -0.311 -0.038 -5.092 1.00 53.12 N ATOM 426 CA ILE A 30 0.487 0.017 -6.310 1.00 63.34 C ATOM 427 C ILE A 30 0.281 1.337 -7.045 1.00 12.25 C ATOM 428 O ILE A 30 1.197 1.855 -7.683 1.00 23.54 O ATOM 429 CB ILE A 30 0.146 -1.145 -7.261 1.00 32.12 C ATOM 430 CG1 ILE A 30 1.012 -2.366 -6.943 1.00 11.02 C ATOM 431 CG2 ILE A 30 0.334 -0.718 -8.709 1.00 43.00 C ATOM 432 CD1 ILE A 30 1.134 -2.651 -5.462 1.00 14.43 C ATOM 0 H ILE A 30 -0.912 -0.859 -5.018 1.00 53.12 H new ATOM 0 HA ILE A 30 1.530 -0.068 -6.006 1.00 63.34 H new ATOM 0 HB ILE A 30 -0.899 -1.418 -7.116 1.00 32.12 H new ATOM 0 HG12 ILE A 30 0.590 -3.240 -7.439 1.00 11.02 H new ATOM 0 HG13 ILE A 30 2.008 -2.213 -7.359 1.00 11.02 H new ATOM 0 HG21 ILE A 30 0.089 -1.550 -9.369 1.00 43.00 H new ATOM 0 HG22 ILE A 30 -0.323 0.124 -8.928 1.00 43.00 H new ATOM 0 HG23 ILE A 30 1.371 -0.421 -8.869 1.00 43.00 H new ATOM 0 HD11 ILE A 30 1.761 -3.529 -5.311 1.00 14.43 H new ATOM 0 HD12 ILE A 30 1.584 -1.793 -4.962 1.00 14.43 H new ATOM 0 HD13 ILE A 30 0.144 -2.836 -5.044 1.00 14.43 H new ATOM 443 N TYR A 31 -0.929 1.879 -6.948 1.00 63.32 N ATOM 444 CA TYR A 31 -1.256 3.139 -7.603 1.00 61.25 C ATOM 445 C TYR A 31 -1.361 4.271 -6.586 1.00 70.50 C ATOM 446 O TYR A 31 -1.930 5.324 -6.869 1.00 44.33 O ATOM 447 CB TYR A 31 -2.571 3.009 -8.375 1.00 5.31 C ATOM 448 CG TYR A 31 -3.718 2.495 -7.535 1.00 42.44 C ATOM 449 CD1 TYR A 31 -4.426 3.345 -6.696 1.00 21.12 C ATOM 450 CD2 TYR A 31 -4.093 1.158 -7.582 1.00 61.43 C ATOM 451 CE1 TYR A 31 -5.475 2.880 -5.926 1.00 21.40 C ATOM 452 CE2 TYR A 31 -5.141 0.684 -6.817 1.00 71.41 C ATOM 453 CZ TYR A 31 -5.829 1.548 -5.991 1.00 60.43 C ATOM 454 OH TYR A 31 -6.872 1.079 -5.227 1.00 33.45 O ATOM 0 H TYR A 31 -1.699 1.465 -6.422 1.00 63.32 H new ATOM 0 HA TYR A 31 -0.453 3.376 -8.301 1.00 61.25 H new ATOM 0 HB2 TYR A 31 -2.840 3.983 -8.785 1.00 5.31 H new ATOM 0 HB3 TYR A 31 -2.421 2.337 -9.220 1.00 5.31 H new ATOM 0 HD1 TYR A 31 -4.152 4.388 -6.644 1.00 21.12 H new ATOM 0 HD2 TYR A 31 -3.556 0.478 -8.227 1.00 61.43 H new ATOM 0 HE1 TYR A 31 -6.014 3.555 -5.278 1.00 21.40 H new ATOM 0 HE2 TYR A 31 -5.420 -0.358 -6.865 1.00 71.41 H new ATOM 0 HH TYR A 31 -7.303 0.328 -5.687 1.00 33.45 H new ATOM 463 N GLN A 32 -0.805 4.045 -5.400 1.00 35.42 N ATOM 464 CA GLN A 32 -0.836 5.045 -4.339 1.00 32.33 C ATOM 465 C GLN A 32 0.480 5.814 -4.279 1.00 31.43 C ATOM 466 O GLN A 32 0.512 6.979 -3.883 1.00 1.05 O ATOM 467 CB GLN A 32 -1.114 4.380 -2.989 1.00 4.11 C ATOM 468 CG GLN A 32 -2.593 4.168 -2.709 1.00 3.25 C ATOM 469 CD GLN A 32 -2.840 3.419 -1.414 1.00 64.14 C ATOM 470 OE1 GLN A 32 -1.913 3.162 -0.646 1.00 71.12 O ATOM 471 NE2 GLN A 32 -4.096 3.064 -1.166 1.00 5.32 N ATOM 0 H GLN A 32 -0.328 3.179 -5.150 1.00 35.42 H new ATOM 0 HA GLN A 32 -1.638 5.749 -4.561 1.00 32.33 H new ATOM 0 HB2 GLN A 32 -0.605 3.417 -2.956 1.00 4.11 H new ATOM 0 HB3 GLN A 32 -0.687 4.994 -2.196 1.00 4.11 H new ATOM 0 HG2 GLN A 32 -3.093 5.136 -2.666 1.00 3.25 H new ATOM 0 HG3 GLN A 32 -3.040 3.615 -3.535 1.00 3.25 H new ATOM 0 HE21 GLN A 32 -4.833 3.298 -1.831 1.00 5.32 H new ATOM 0 HE22 GLN A 32 -4.323 2.557 -0.310 1.00 5.32 H new ATOM 478 N PHE A 33 1.563 5.154 -4.673 1.00 4.22 N ATOM 479 CA PHE A 33 2.883 5.775 -4.662 1.00 51.31 C ATOM 480 C PHE A 33 3.198 6.406 -6.016 1.00 30.43 C ATOM 481 O PHE A 33 4.125 7.206 -6.141 1.00 4.14 O ATOM 482 CB PHE A 33 3.954 4.742 -4.307 1.00 2.34 C ATOM 483 CG PHE A 33 4.230 3.760 -5.409 1.00 71.11 C ATOM 484 CD1 PHE A 33 5.151 4.054 -6.402 1.00 54.41 C ATOM 485 CD2 PHE A 33 3.568 2.544 -5.452 1.00 72.35 C ATOM 486 CE1 PHE A 33 5.405 3.153 -7.418 1.00 41.25 C ATOM 487 CE2 PHE A 33 3.820 1.638 -6.467 1.00 35.53 C ATOM 488 CZ PHE A 33 4.740 1.942 -7.450 1.00 12.20 C ATOM 0 H PHE A 33 1.553 4.189 -5.004 1.00 4.22 H new ATOM 0 HA PHE A 33 2.881 6.560 -3.906 1.00 51.31 H new ATOM 0 HB2 PHE A 33 4.878 5.261 -4.054 1.00 2.34 H new ATOM 0 HB3 PHE A 33 3.641 4.197 -3.416 1.00 2.34 H new ATOM 0 HD1 PHE A 33 5.676 4.998 -6.381 1.00 54.41 H new ATOM 0 HD2 PHE A 33 2.848 2.300 -4.685 1.00 72.35 H new ATOM 0 HE1 PHE A 33 6.123 3.395 -8.187 1.00 41.25 H new ATOM 0 HE2 PHE A 33 3.297 0.693 -6.490 1.00 35.53 H new ATOM 0 HZ PHE A 33 4.940 1.235 -8.242 1.00 12.20 H new ATOM 497 N THR A 34 2.420 6.037 -7.029 1.00 3.34 N ATOM 498 CA THR A 34 2.616 6.564 -8.374 1.00 22.42 C ATOM 499 C THR A 34 1.367 7.281 -8.870 1.00 53.52 C ATOM 500 O THR A 34 1.451 8.356 -9.466 1.00 0.15 O ATOM 501 CB THR A 34 2.981 5.445 -9.368 1.00 2.34 C ATOM 502 OG1 THR A 34 2.883 5.932 -10.710 1.00 61.14 O ATOM 503 CG2 THR A 34 2.066 4.243 -9.190 1.00 2.22 C ATOM 0 H THR A 34 1.648 5.375 -6.943 1.00 3.34 H new ATOM 0 HA THR A 34 3.441 7.274 -8.319 1.00 22.42 H new ATOM 0 HB THR A 34 4.006 5.133 -9.170 1.00 2.34 H new ATOM 0 HG1 THR A 34 3.118 5.216 -11.336 1.00 61.14 H new ATOM 0 HG21 THR A 34 2.343 3.466 -9.903 1.00 2.22 H new ATOM 0 HG22 THR A 34 2.166 3.857 -8.176 1.00 2.22 H new ATOM 0 HG23 THR A 34 1.033 4.543 -9.364 1.00 2.22 H new ATOM 511 N ASP A 35 0.208 6.681 -8.623 1.00 14.34 N ATOM 512 CA ASP A 35 -1.061 7.264 -9.044 1.00 15.43 C ATOM 513 C ASP A 35 -1.073 7.510 -10.550 1.00 75.23 C ATOM 514 O ASP A 35 -1.202 8.647 -11.003 1.00 41.32 O ATOM 515 CB ASP A 35 -1.316 8.575 -8.299 1.00 50.14 C ATOM 516 CG ASP A 35 -2.651 9.196 -8.661 1.00 73.10 C ATOM 517 OD1 ASP A 35 -3.580 8.441 -9.015 1.00 34.35 O ATOM 518 OD2 ASP A 35 -2.767 10.438 -8.592 1.00 41.21 O ATOM 0 H ASP A 35 0.121 5.791 -8.133 1.00 14.34 H new ATOM 0 HA ASP A 35 -1.855 6.557 -8.803 1.00 15.43 H new ATOM 0 HB2 ASP A 35 -1.283 8.392 -7.225 1.00 50.14 H new ATOM 0 HB3 ASP A 35 -0.517 9.280 -8.527 1.00 50.14 H new ATOM 522 N LYS A 36 -0.937 6.435 -11.320 1.00 42.52 N ATOM 523 CA LYS A 36 -0.932 6.533 -12.775 1.00 62.15 C ATOM 524 C LYS A 36 -2.262 7.076 -13.288 1.00 43.32 C ATOM 525 O LYS A 36 -2.294 7.907 -14.196 1.00 50.31 O ATOM 526 CB LYS A 36 -0.655 5.163 -13.397 1.00 25.40 C ATOM 527 CG LYS A 36 0.824 4.845 -13.537 1.00 4.55 C ATOM 528 CD LYS A 36 1.127 3.410 -13.143 1.00 34.42 C ATOM 529 CE LYS A 36 1.327 2.526 -14.364 1.00 52.24 C ATOM 530 NZ LYS A 36 2.708 2.638 -14.909 1.00 41.03 N1+ ATOM 0 H LYS A 36 -0.829 5.487 -10.961 1.00 42.52 H new ATOM 0 HA LYS A 36 -0.141 7.224 -13.065 1.00 62.15 H new ATOM 0 HB2 LYS A 36 -1.127 4.394 -12.786 1.00 25.40 H new ATOM 0 HB3 LYS A 36 -1.122 5.119 -14.381 1.00 25.40 H new ATOM 0 HG2 LYS A 36 1.137 5.014 -14.567 1.00 4.55 H new ATOM 0 HG3 LYS A 36 1.404 5.525 -12.912 1.00 4.55 H new ATOM 0 HD2 LYS A 36 2.023 3.384 -12.523 1.00 34.42 H new ATOM 0 HD3 LYS A 36 0.309 3.017 -12.539 1.00 34.42 H new ATOM 0 HE2 LYS A 36 1.124 1.488 -14.098 1.00 52.24 H new ATOM 0 HE3 LYS A 36 0.609 2.804 -15.135 1.00 52.24 H new ATOM 0 HZ1 LYS A 36 2.804 2.021 -15.740 1.00 41.03 H new ATOM 0 HZ2 LYS A 36 2.893 3.623 -15.186 1.00 41.03 H new ATOM 0 HZ3 LYS A 36 3.393 2.349 -14.182 1.00 41.03 H new ATOM 540 N ASP A 37 -3.355 6.603 -12.702 1.00 34.24 N ATOM 541 CA ASP A 37 -4.687 7.044 -13.098 1.00 71.10 C ATOM 542 C ASP A 37 -4.782 8.567 -13.087 1.00 71.10 C ATOM 543 O ASP A 37 -3.901 9.250 -12.565 1.00 11.51 O ATOM 544 CB ASP A 37 -5.744 6.449 -12.165 1.00 45.20 C ATOM 545 CG ASP A 37 -6.018 4.987 -12.459 1.00 4.44 C ATOM 546 OD1 ASP A 37 -6.658 4.699 -13.493 1.00 4.23 O ATOM 547 OD2 ASP A 37 -5.592 4.130 -11.656 1.00 14.41 O ATOM 0 H ASP A 37 -3.345 5.914 -11.950 1.00 34.24 H new ATOM 0 HA ASP A 37 -4.871 6.693 -14.114 1.00 71.10 H new ATOM 0 HB2 ASP A 37 -5.413 6.553 -11.132 1.00 45.20 H new ATOM 0 HB3 ASP A 37 -6.670 7.016 -12.261 1.00 45.20 H new ATOM 551 N LYS A 38 -5.856 9.092 -13.668 1.00 24.30 N ATOM 552 CA LYS A 38 -6.066 10.534 -13.726 1.00 64.22 C ATOM 553 C LYS A 38 -5.984 11.152 -12.334 1.00 42.23 C ATOM 554 O LYS A 38 -4.985 11.779 -11.982 1.00 22.32 O ATOM 555 CB LYS A 38 -7.426 10.845 -14.355 1.00 3.10 C ATOM 556 CG LYS A 38 -7.756 12.328 -14.386 1.00 23.13 C ATOM 557 CD LYS A 38 -6.906 13.067 -15.406 1.00 1.23 C ATOM 558 CE LYS A 38 -7.766 13.796 -16.426 1.00 52.15 C ATOM 559 NZ LYS A 38 -6.957 14.693 -17.297 1.00 20.41 N1+ ATOM 0 H LYS A 38 -6.594 8.540 -14.105 1.00 24.30 H new ATOM 0 HA LYS A 38 -5.279 10.967 -14.343 1.00 64.22 H new ATOM 0 HB2 LYS A 38 -7.444 10.456 -15.373 1.00 3.10 H new ATOM 0 HB3 LYS A 38 -8.203 10.320 -13.799 1.00 3.10 H new ATOM 0 HG2 LYS A 38 -8.811 12.462 -14.625 1.00 23.13 H new ATOM 0 HG3 LYS A 38 -7.596 12.758 -13.397 1.00 23.13 H new ATOM 0 HD2 LYS A 38 -6.262 13.782 -14.894 1.00 1.23 H new ATOM 0 HD3 LYS A 38 -6.254 12.360 -15.918 1.00 1.23 H new ATOM 0 HE2 LYS A 38 -8.292 13.068 -17.044 1.00 52.15 H new ATOM 0 HE3 LYS A 38 -8.525 14.382 -15.908 1.00 52.15 H new ATOM 0 HZ1 LYS A 38 -7.581 15.171 -17.978 1.00 20.41 H new ATOM 0 HZ2 LYS A 38 -6.475 15.404 -16.711 1.00 20.41 H new ATOM 0 HZ3 LYS A 38 -6.249 14.131 -17.811 1.00 20.41 H new ATOM 569 N ASP A 39 -7.039 10.970 -11.548 1.00 20.03 N ATOM 570 CA ASP A 39 -7.085 11.508 -10.193 1.00 42.12 C ATOM 571 C ASP A 39 -6.846 13.015 -10.199 1.00 44.12 C ATOM 572 O ASP A 39 -6.025 13.526 -9.438 1.00 72.20 O ATOM 573 CB ASP A 39 -6.042 10.818 -9.312 1.00 72.12 C ATOM 574 CG ASP A 39 -6.353 10.952 -7.834 1.00 14.21 C ATOM 575 OD1 ASP A 39 -7.460 10.545 -7.421 1.00 51.45 O ATOM 576 OD2 ASP A 39 -5.490 11.464 -7.091 1.00 34.20 O ATOM 0 H ASP A 39 -7.874 10.454 -11.825 1.00 20.03 H new ATOM 0 HA ASP A 39 -8.078 11.317 -9.786 1.00 42.12 H new ATOM 0 HB2 ASP A 39 -5.990 9.762 -9.575 1.00 72.12 H new ATOM 0 HB3 ASP A 39 -5.060 11.245 -9.514 1.00 72.12 H new ATOM 580 N ASN A 40 -7.568 13.720 -11.063 1.00 42.53 N ATOM 581 CA ASN A 40 -7.434 15.169 -11.169 1.00 43.23 C ATOM 582 C ASN A 40 -5.970 15.569 -11.331 1.00 32.20 C ATOM 583 O ASN A 40 -5.490 16.487 -10.666 1.00 32.55 O ATOM 584 CB ASN A 40 -8.027 15.849 -9.933 1.00 53.05 C ATOM 585 CG ASN A 40 -9.543 15.863 -9.953 1.00 71.53 C ATOM 586 OD1 ASN A 40 -10.177 14.946 -10.477 1.00 32.42 O ATOM 587 ND2 ASN A 40 -10.132 16.906 -9.381 1.00 74.12 N ATOM 0 H ASN A 40 -8.252 13.312 -11.700 1.00 42.53 H new ATOM 0 HA ASN A 40 -7.982 15.496 -12.053 1.00 43.23 H new ATOM 0 HB2 ASN A 40 -7.683 15.332 -9.037 1.00 53.05 H new ATOM 0 HB3 ASN A 40 -7.658 16.873 -9.872 1.00 53.05 H new ATOM 0 HD21 ASN A 40 -11.150 16.971 -9.363 1.00 74.12 H new ATOM 0 HD22 ASN A 40 -9.567 17.643 -8.959 1.00 74.12 H new ATOM 593 N VAL A 41 -5.267 14.874 -12.219 1.00 21.23 N ATOM 594 CA VAL A 41 -3.858 15.157 -12.469 1.00 52.12 C ATOM 595 C VAL A 41 -3.696 16.288 -13.479 1.00 13.33 C ATOM 596 O VAL A 41 -4.479 16.408 -14.422 1.00 5.23 O ATOM 597 CB VAL A 41 -3.119 13.910 -12.989 1.00 70.32 C ATOM 598 CG1 VAL A 41 -3.802 13.363 -14.232 1.00 71.24 C ATOM 599 CG2 VAL A 41 -1.660 14.235 -13.271 1.00 52.55 C ATOM 0 H VAL A 41 -5.650 14.111 -12.777 1.00 21.23 H new ATOM 0 HA VAL A 41 -3.422 15.458 -11.517 1.00 52.12 H new ATOM 0 HB VAL A 41 -3.154 13.141 -12.218 1.00 70.32 H new ATOM 0 HG11 VAL A 41 -3.265 12.482 -14.584 1.00 71.24 H new ATOM 0 HG12 VAL A 41 -4.830 13.090 -13.992 1.00 71.24 H new ATOM 0 HG13 VAL A 41 -3.802 14.124 -15.012 1.00 71.24 H new ATOM 0 HG21 VAL A 41 -1.153 13.343 -13.638 1.00 52.55 H new ATOM 0 HG22 VAL A 41 -1.601 15.021 -14.024 1.00 52.55 H new ATOM 0 HG23 VAL A 41 -1.179 14.575 -12.354 1.00 52.55 H new ATOM 609 N ALA A 42 -2.677 17.114 -13.275 1.00 5.14 N ATOM 610 CA ALA A 42 -2.410 18.235 -14.168 1.00 1.22 C ATOM 611 C ALA A 42 -1.801 17.756 -15.481 1.00 45.05 C ATOM 612 O ALA A 42 -1.262 16.653 -15.578 1.00 51.33 O ATOM 613 CB ALA A 42 -1.489 19.241 -13.494 1.00 34.01 C ATOM 0 H ALA A 42 -2.021 17.029 -12.498 1.00 5.14 H new ATOM 0 HA ALA A 42 -3.359 18.722 -14.392 1.00 1.22 H new ATOM 0 HB1 ALA A 42 -1.299 20.072 -14.173 1.00 34.01 H new ATOM 0 HB2 ALA A 42 -1.961 19.615 -12.586 1.00 34.01 H new ATOM 0 HB3 ALA A 42 -0.546 18.757 -13.240 1.00 34.01 H new ATOM 619 N PRO A 43 -1.889 18.603 -16.519 1.00 25.22 N ATOM 620 CA PRO A 43 -1.351 18.287 -17.846 1.00 3.23 C ATOM 621 C PRO A 43 0.174 18.266 -17.864 1.00 11.23 C ATOM 622 O PRO A 43 0.784 17.389 -18.474 1.00 1.21 O ATOM 623 CB PRO A 43 -1.881 19.424 -18.722 1.00 43.33 C ATOM 624 CG PRO A 43 -2.105 20.557 -17.780 1.00 70.22 C ATOM 625 CD PRO A 43 -2.517 19.933 -16.475 1.00 42.40 C ATOM 0 HA PRO A 43 -1.652 17.295 -18.183 1.00 3.23 H new ATOM 0 HB2 PRO A 43 -1.165 19.691 -19.499 1.00 43.33 H new ATOM 0 HB3 PRO A 43 -2.805 19.139 -19.224 1.00 43.33 H new ATOM 0 HG2 PRO A 43 -1.199 21.150 -17.660 1.00 70.22 H new ATOM 0 HG3 PRO A 43 -2.878 21.228 -18.153 1.00 70.22 H new ATOM 0 HD2 PRO A 43 -2.166 20.515 -15.623 1.00 42.40 H new ATOM 0 HD3 PRO A 43 -3.601 19.863 -16.388 1.00 42.40 H new ATOM 630 N ARG A 44 0.782 19.238 -17.192 1.00 23.24 N ATOM 631 CA ARG A 44 2.236 19.331 -17.132 1.00 53.14 C ATOM 632 C ARG A 44 2.845 18.024 -16.634 1.00 71.03 C ATOM 633 O ARG A 44 3.951 17.654 -17.026 1.00 32.22 O ATOM 634 CB ARG A 44 2.657 20.484 -16.218 1.00 62.51 C ATOM 635 CG ARG A 44 3.816 21.301 -16.764 1.00 35.14 C ATOM 636 CD ARG A 44 4.781 21.704 -15.660 1.00 2.32 C ATOM 637 NE ARG A 44 4.557 23.076 -15.211 1.00 23.14 N ATOM 638 CZ ARG A 44 5.403 23.741 -14.430 1.00 72.01 C ATOM 639 NH1 ARG A 44 6.522 23.163 -14.017 1.00 1.02 N ATOM 640 NH2 ARG A 44 5.128 24.986 -14.063 1.00 3.44 N ATOM 0 H ARG A 44 0.291 19.972 -16.682 1.00 23.24 H new ATOM 0 HA ARG A 44 2.605 19.522 -18.140 1.00 53.14 H new ATOM 0 HB2 ARG A 44 1.802 21.142 -16.060 1.00 62.51 H new ATOM 0 HB3 ARG A 44 2.934 20.082 -15.244 1.00 62.51 H new ATOM 0 HG2 ARG A 44 4.347 20.722 -17.520 1.00 35.14 H new ATOM 0 HG3 ARG A 44 3.433 22.194 -17.258 1.00 35.14 H new ATOM 0 HD2 ARG A 44 4.670 21.024 -14.816 1.00 2.32 H new ATOM 0 HD3 ARG A 44 5.805 21.603 -16.019 1.00 2.32 H new ATOM 0 HE ARG A 44 3.705 23.549 -15.513 1.00 23.14 H new ATOM 0 HH11 ARG A 44 6.736 22.206 -14.298 1.00 1.02 H new ATOM 0 HH12 ARG A 44 7.170 23.675 -13.418 1.00 1.02 H new ATOM 0 HH21 ARG A 44 4.268 25.433 -14.380 1.00 3.44 H new ATOM 0 HH22 ARG A 44 5.777 25.496 -13.464 1.00 3.44 H new ATOM 651 N SER A 45 2.113 17.329 -15.768 1.00 2.02 N ATOM 652 CA SER A 45 2.583 16.065 -15.213 1.00 31.50 C ATOM 653 C SER A 45 1.824 14.889 -15.821 1.00 55.32 C ATOM 654 O SER A 45 1.197 14.104 -15.109 1.00 24.31 O ATOM 655 CB SER A 45 2.420 16.060 -13.692 1.00 61.12 C ATOM 656 OG SER A 45 3.518 16.695 -13.059 1.00 44.25 O ATOM 0 H SER A 45 1.193 17.620 -15.436 1.00 2.02 H new ATOM 0 HA SER A 45 3.640 15.959 -15.459 1.00 31.50 H new ATOM 0 HB2 SER A 45 1.495 16.569 -13.421 1.00 61.12 H new ATOM 0 HB3 SER A 45 2.335 15.033 -13.336 1.00 61.12 H new ATOM 0 HG SER A 45 3.389 16.680 -12.088 1.00 44.25 H new ATOM 661 N LYS A 46 1.885 14.774 -17.144 1.00 12.34 N ATOM 662 CA LYS A 46 1.205 13.695 -17.850 1.00 10.24 C ATOM 663 C LYS A 46 2.211 12.766 -18.522 1.00 1.44 C ATOM 664 O LYS A 46 2.291 12.707 -19.749 1.00 71.51 O ATOM 665 CB LYS A 46 0.246 14.267 -18.896 1.00 51.20 C ATOM 666 CG LYS A 46 -0.589 13.211 -19.599 1.00 35.20 C ATOM 667 CD LYS A 46 -1.903 12.966 -18.875 1.00 52.11 C ATOM 668 CE LYS A 46 -3.000 12.542 -19.840 1.00 42.02 C ATOM 669 NZ LYS A 46 -3.788 13.706 -20.330 1.00 43.53 N1+ ATOM 0 H LYS A 46 2.399 15.415 -17.748 1.00 12.34 H new ATOM 0 HA LYS A 46 0.636 13.119 -17.120 1.00 10.24 H new ATOM 0 HB2 LYS A 46 -0.420 14.982 -18.413 1.00 51.20 H new ATOM 0 HB3 LYS A 46 0.821 14.818 -19.640 1.00 51.20 H new ATOM 0 HG2 LYS A 46 -0.790 13.527 -20.623 1.00 35.20 H new ATOM 0 HG3 LYS A 46 -0.026 12.280 -19.657 1.00 35.20 H new ATOM 0 HD2 LYS A 46 -1.764 12.194 -18.118 1.00 52.11 H new ATOM 0 HD3 LYS A 46 -2.207 13.873 -18.353 1.00 52.11 H new ATOM 0 HE2 LYS A 46 -2.556 12.021 -20.688 1.00 42.02 H new ATOM 0 HE3 LYS A 46 -3.666 11.835 -19.345 1.00 42.02 H new ATOM 0 HZ1 LYS A 46 -4.525 13.375 -20.985 1.00 43.53 H new ATOM 0 HZ2 LYS A 46 -4.233 14.189 -19.523 1.00 43.53 H new ATOM 0 HZ3 LYS A 46 -3.157 14.369 -20.825 1.00 43.53 H new ATOM 679 N ILE A 47 2.975 12.044 -17.710 1.00 60.33 N ATOM 680 CA ILE A 47 3.974 11.115 -18.227 1.00 13.20 C ATOM 681 C ILE A 47 3.999 9.826 -17.414 1.00 41.10 C ATOM 682 O ILE A 47 3.501 9.779 -16.290 1.00 30.03 O ATOM 683 CB ILE A 47 5.381 11.742 -18.220 1.00 1.14 C ATOM 684 CG1 ILE A 47 5.303 13.230 -18.564 1.00 54.40 C ATOM 685 CG2 ILE A 47 6.290 11.013 -19.198 1.00 1.02 C ATOM 686 CD1 ILE A 47 6.642 13.932 -18.518 1.00 52.42 C ATOM 0 H ILE A 47 2.922 12.084 -16.692 1.00 60.33 H new ATOM 0 HA ILE A 47 3.692 10.887 -19.255 1.00 13.20 H new ATOM 0 HB ILE A 47 5.802 11.642 -17.219 1.00 1.14 H new ATOM 0 HG12 ILE A 47 4.877 13.342 -19.561 1.00 54.40 H new ATOM 0 HG13 ILE A 47 4.621 13.720 -17.869 1.00 54.40 H new ATOM 0 HG21 ILE A 47 7.281 11.467 -19.182 1.00 1.02 H new ATOM 0 HG22 ILE A 47 6.367 9.964 -18.911 1.00 1.02 H new ATOM 0 HG23 ILE A 47 5.875 11.084 -20.203 1.00 1.02 H new ATOM 0 HD11 ILE A 47 6.510 14.984 -18.773 1.00 52.42 H new ATOM 0 HD12 ILE A 47 7.061 13.851 -17.515 1.00 52.42 H new ATOM 0 HD13 ILE A 47 7.321 13.468 -19.233 1.00 52.42 H new ATOM 697 N SER A 48 4.585 8.781 -17.990 1.00 41.24 N ATOM 698 CA SER A 48 4.674 7.489 -17.321 1.00 33.12 C ATOM 699 C SER A 48 5.914 6.726 -17.775 1.00 24.41 C ATOM 700 O SER A 48 5.835 5.753 -18.527 1.00 0.22 O ATOM 701 CB SER A 48 3.420 6.658 -17.599 1.00 53.41 C ATOM 702 OG SER A 48 2.419 6.903 -16.626 1.00 13.31 O ATOM 0 H SER A 48 5.005 8.804 -18.919 1.00 41.24 H new ATOM 0 HA SER A 48 4.751 7.669 -16.249 1.00 33.12 H new ATOM 0 HB2 SER A 48 3.034 6.897 -18.590 1.00 53.41 H new ATOM 0 HB3 SER A 48 3.676 5.598 -17.603 1.00 53.41 H new ATOM 0 HG SER A 48 2.495 7.825 -16.304 1.00 13.31 H new ATOM 707 N PRO A 49 7.089 7.176 -17.310 1.00 60.51 N ATOM 708 CA PRO A 49 8.369 6.549 -17.655 1.00 2.35 C ATOM 709 C PRO A 49 8.532 5.174 -17.017 1.00 34.02 C ATOM 710 O PRO A 49 9.374 4.382 -17.438 1.00 61.12 O ATOM 711 CB PRO A 49 9.404 7.527 -17.090 1.00 62.42 C ATOM 712 CG PRO A 49 8.696 8.232 -15.986 1.00 2.22 C ATOM 713 CD PRO A 49 7.258 8.329 -16.410 1.00 53.22 C ATOM 0 HA PRO A 49 8.464 6.377 -18.727 1.00 2.35 H new ATOM 0 HB2 PRO A 49 10.286 7.002 -16.723 1.00 62.42 H new ATOM 0 HB3 PRO A 49 9.745 8.227 -17.853 1.00 62.42 H new ATOM 0 HG2 PRO A 49 8.790 7.683 -15.049 1.00 2.22 H new ATOM 0 HG3 PRO A 49 9.121 9.222 -15.819 1.00 2.22 H new ATOM 0 HD2 PRO A 49 6.583 8.275 -15.556 1.00 53.22 H new ATOM 0 HD3 PRO A 49 7.052 9.270 -16.920 1.00 53.22 H new ATOM 718 N GLN A 50 7.721 4.897 -16.002 1.00 13.43 N ATOM 719 CA GLN A 50 7.776 3.616 -15.308 1.00 22.05 C ATOM 720 C GLN A 50 9.150 3.395 -14.683 1.00 63.33 C ATOM 721 O GLN A 50 10.006 2.730 -15.265 1.00 62.41 O ATOM 722 CB GLN A 50 7.450 2.475 -16.272 1.00 30.55 C ATOM 723 CG GLN A 50 6.103 2.625 -16.959 1.00 34.03 C ATOM 724 CD GLN A 50 6.135 2.188 -18.409 1.00 52.04 C ATOM 725 OE1 GLN A 50 5.764 1.061 -18.739 1.00 23.20 O ATOM 726 NE2 GLN A 50 6.579 3.080 -19.287 1.00 65.55 N ATOM 0 H GLN A 50 7.018 5.542 -15.642 1.00 13.43 H new ATOM 0 HA GLN A 50 7.033 3.630 -14.511 1.00 22.05 H new ATOM 0 HB2 GLN A 50 8.231 2.417 -17.030 1.00 30.55 H new ATOM 0 HB3 GLN A 50 7.466 1.532 -15.725 1.00 30.55 H new ATOM 0 HG2 GLN A 50 5.359 2.037 -16.423 1.00 34.03 H new ATOM 0 HG3 GLN A 50 5.786 3.666 -16.904 1.00 34.03 H new ATOM 0 HE21 GLN A 50 6.877 4.003 -18.970 1.00 65.55 H new ATOM 0 HE22 GLN A 50 6.622 2.842 -20.278 1.00 65.55 H new ATOM 733 N GLY A 51 9.354 3.958 -13.496 1.00 74.11 N ATOM 734 CA GLY A 51 10.627 3.810 -12.814 1.00 14.14 C ATOM 735 C GLY A 51 11.032 2.359 -12.652 1.00 60.41 C ATOM 736 O GLY A 51 10.512 1.654 -11.786 1.00 14.41 O ATOM 0 H GLY A 51 8.661 4.514 -12.995 1.00 74.11 H new ATOM 0 HA2 GLY A 51 11.399 4.339 -13.373 1.00 14.14 H new ATOM 0 HA3 GLY A 51 10.566 4.279 -11.832 1.00 14.14 H new ATOM 740 N TYR A 52 11.963 1.909 -13.486 1.00 22.25 N ATOM 741 CA TYR A 52 12.436 0.532 -13.433 1.00 74.45 C ATOM 742 C TYR A 52 13.558 0.378 -12.412 1.00 12.31 C ATOM 743 O TYR A 52 14.172 1.376 -12.036 1.00 64.21 O ATOM 744 CB TYR A 52 12.921 0.084 -14.813 1.00 4.10 C ATOM 745 CG TYR A 52 11.985 0.463 -15.938 1.00 74.51 C ATOM 746 CD1 TYR A 52 10.760 -0.175 -16.093 1.00 24.41 C ATOM 747 CD2 TYR A 52 12.324 1.459 -16.844 1.00 10.21 C ATOM 748 CE1 TYR A 52 9.902 0.167 -17.120 1.00 15.11 C ATOM 749 CE2 TYR A 52 11.471 1.810 -17.873 1.00 63.30 C ATOM 750 CZ TYR A 52 10.262 1.161 -18.007 1.00 72.35 C ATOM 751 OH TYR A 52 9.409 1.505 -19.030 1.00 53.34 O ATOM 0 H TYR A 52 12.405 2.479 -14.207 1.00 22.25 H new ATOM 0 HA TYR A 52 11.602 -0.099 -13.125 1.00 74.45 H new ATOM 0 HB2 TYR A 52 13.901 0.522 -15.004 1.00 4.10 H new ATOM 0 HB3 TYR A 52 13.051 -0.998 -14.809 1.00 4.10 H new ATOM 0 HD1 TYR A 52 10.474 -0.951 -15.399 1.00 24.41 H new ATOM 0 HD2 TYR A 52 13.271 1.968 -16.743 1.00 10.21 H new ATOM 0 HE1 TYR A 52 8.955 -0.341 -17.228 1.00 15.11 H new ATOM 0 HE2 TYR A 52 11.750 2.588 -18.568 1.00 63.30 H new ATOM 0 HH TYR A 52 9.811 2.222 -19.564 1.00 53.34 H new HETATM 760 N NH2 A 53 13.799 -0.855 -11.990 1.00 20.02 N TER 763 NH2 A 53