USER MOD reduce.3.24.130724 H: found=0, std=0, add=506, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 504 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 29 HIS : no HD1:sc= -3.31 K(o=-3.2,f=-7.4!) USER MOD Set 1.2: A 46 SER OG : rot 180:sc= 0.0765 USER MOD Set 2.1: A 20 HIS : no HD1:sc= -0.111 X(o=-0.11,f=0) USER MOD Set 2.2: A 61 TYR OH : rot 180:sc= 0 USER MOD Set 3.1: A 15 HIS : no HD1:sc= -0.391 K(o=-0.17,f=-3.5) USER MOD Set 3.2: A 33 LYS NZ :NH3+ -161:sc= 0.221 (180deg=-1.34) USER MOD Single : A 1 GLY N :NH3+ -106:sc= 0.0737 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 39:sc= 0.177 USER MOD Single : A 5 SER OG : rot 6:sc= 0.331 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ -158:sc= -0.0512 (180deg=-0.498) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -108:sc= -0.811 (180deg=-4.27!) USER MOD Single : A 19 ASN : amide:sc= -1.57! C(o=-1.6!,f=-1.6!) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.0058) USER MOD Single : A 30 TYR OH : rot 9:sc= 1.94! USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= -8.55! C(o=-8.5!,f=-9.5!) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.578 K(o=-0.58,f=-4!) USER MOD Single : A 54 TYR OH : rot 139:sc= 1.22 USER MOD Single : A 58 LYS NZ :NH3+ -141:sc= 0.407 (180deg=-1.7) USER MOD Single : A 59 GLN : amide:sc= -0.124 K(o=-0.12,f=-1.7!) USER MOD Single : A 60 SER OG : rot 180:sc= 0 USER MOD Single : A 63 ASN : amide:sc= 0.0414 X(o=0.041,f=-0.032) USER MOD Single : A 64 HIS :FLIP no HD1:sc= -1.19 F(o=-2.7!,f=-1.2) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -16.989 -19.717 -3.283 1.00 0.00 N ATOM 2 CA GLY A 1 -16.097 -18.573 -3.284 1.00 0.00 C ATOM 3 C GLY A 1 -16.829 -17.267 -3.043 1.00 0.00 C ATOM 4 O GLY A 1 -18.058 -17.220 -3.087 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.864 -20.254 -2.401 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.974 -19.390 -3.353 1.00 0.00 H new ATOM 0 H3 GLY A 1 -16.770 -20.329 -4.095 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.337 -18.708 -2.514 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -15.576 -18.523 -4.240 1.00 0.00 H new ATOM 8 N SER A 2 -16.072 -16.205 -2.785 1.00 0.00 N ATOM 9 CA SER A 2 -16.657 -14.894 -2.530 1.00 0.00 C ATOM 10 C SER A 2 -15.912 -13.808 -3.301 1.00 0.00 C ATOM 11 O SER A 2 -15.651 -12.726 -2.774 1.00 0.00 O ATOM 12 CB SER A 2 -16.630 -14.582 -1.033 1.00 0.00 C ATOM 13 OG SER A 2 -15.300 -14.444 -0.564 1.00 0.00 O ATOM 0 H SER A 2 -15.053 -16.227 -2.747 1.00 0.00 H new ATOM 0 HA SER A 2 -17.692 -14.913 -2.871 1.00 0.00 H new ATOM 0 HB2 SER A 2 -17.184 -13.663 -0.840 1.00 0.00 H new ATOM 0 HB3 SER A 2 -17.132 -15.378 -0.483 1.00 0.00 H new ATOM 0 HG SER A 2 -15.311 -14.243 0.395 1.00 0.00 H new ATOM 19 N SER A 3 -15.572 -14.105 -4.551 1.00 0.00 N ATOM 20 CA SER A 3 -14.853 -13.157 -5.394 1.00 0.00 C ATOM 21 C SER A 3 -15.703 -12.742 -6.591 1.00 0.00 C ATOM 22 O SER A 3 -16.152 -13.582 -7.369 1.00 0.00 O ATOM 23 CB SER A 3 -13.536 -13.767 -5.876 1.00 0.00 C ATOM 24 OG SER A 3 -13.752 -15.023 -6.496 1.00 0.00 O ATOM 0 H SER A 3 -15.783 -14.995 -5.003 1.00 0.00 H new ATOM 0 HA SER A 3 -14.637 -12.270 -4.798 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.054 -13.089 -6.580 1.00 0.00 H new ATOM 0 HB3 SER A 3 -12.857 -13.887 -5.032 1.00 0.00 H new ATOM 0 HG SER A 3 -14.573 -14.987 -7.030 1.00 0.00 H new ATOM 30 N GLY A 4 -15.919 -11.437 -6.732 1.00 0.00 N ATOM 31 CA GLY A 4 -16.714 -10.932 -7.836 1.00 0.00 C ATOM 32 C GLY A 4 -16.583 -9.432 -8.005 1.00 0.00 C ATOM 33 O GLY A 4 -17.555 -8.694 -7.841 1.00 0.00 O ATOM 0 H GLY A 4 -15.558 -10.721 -6.101 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -16.407 -11.427 -8.757 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -17.761 -11.186 -7.672 1.00 0.00 H new ATOM 37 N SER A 5 -15.378 -8.978 -8.333 1.00 0.00 N ATOM 38 CA SER A 5 -15.122 -7.554 -8.520 1.00 0.00 C ATOM 39 C SER A 5 -13.971 -7.333 -9.497 1.00 0.00 C ATOM 40 O SER A 5 -12.849 -7.782 -9.264 1.00 0.00 O ATOM 41 CB SER A 5 -14.801 -6.892 -7.178 1.00 0.00 C ATOM 42 OG SER A 5 -15.953 -6.821 -6.356 1.00 0.00 O ATOM 0 H SER A 5 -14.563 -9.575 -8.475 1.00 0.00 H new ATOM 0 HA SER A 5 -16.021 -7.099 -8.936 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.021 -7.457 -6.668 1.00 0.00 H new ATOM 0 HB3 SER A 5 -14.409 -5.889 -7.348 1.00 0.00 H new ATOM 0 HG SER A 5 -16.692 -7.299 -6.787 1.00 0.00 H new ATOM 48 N SER A 6 -14.259 -6.637 -10.592 1.00 0.00 N ATOM 49 CA SER A 6 -13.251 -6.358 -11.608 1.00 0.00 C ATOM 50 C SER A 6 -12.528 -5.047 -11.311 1.00 0.00 C ATOM 51 O SER A 6 -13.005 -3.969 -11.663 1.00 0.00 O ATOM 52 CB SER A 6 -13.896 -6.295 -12.994 1.00 0.00 C ATOM 53 OG SER A 6 -14.128 -7.596 -13.507 1.00 0.00 O ATOM 0 H SER A 6 -15.182 -6.256 -10.798 1.00 0.00 H new ATOM 0 HA SER A 6 -12.521 -7.167 -11.591 1.00 0.00 H new ATOM 0 HB2 SER A 6 -14.838 -5.750 -12.936 1.00 0.00 H new ATOM 0 HB3 SER A 6 -13.249 -5.742 -13.675 1.00 0.00 H new ATOM 0 HG SER A 6 -14.542 -7.529 -14.393 1.00 0.00 H new ATOM 59 N GLY A 7 -11.373 -5.149 -10.660 1.00 0.00 N ATOM 60 CA GLY A 7 -10.603 -3.966 -10.326 1.00 0.00 C ATOM 61 C GLY A 7 -9.109 -4.215 -10.371 1.00 0.00 C ATOM 62 O GLY A 7 -8.572 -4.635 -11.396 1.00 0.00 O ATOM 0 H GLY A 7 -10.957 -6.030 -10.358 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -10.856 -3.164 -11.020 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -10.881 -3.625 -9.329 1.00 0.00 H new ATOM 66 N LYS A 8 -8.433 -3.954 -9.256 1.00 0.00 N ATOM 67 CA LYS A 8 -6.991 -4.151 -9.171 1.00 0.00 C ATOM 68 C LYS A 8 -6.629 -5.618 -9.384 1.00 0.00 C ATOM 69 O LYS A 8 -7.399 -6.524 -9.063 1.00 0.00 O ATOM 70 CB LYS A 8 -6.470 -3.678 -7.812 1.00 0.00 C ATOM 71 CG LYS A 8 -6.310 -2.171 -7.713 1.00 0.00 C ATOM 72 CD LYS A 8 -5.103 -1.686 -8.498 1.00 0.00 C ATOM 73 CE LYS A 8 -5.144 -0.180 -8.710 1.00 0.00 C ATOM 74 NZ LYS A 8 -6.300 0.229 -9.555 1.00 0.00 N ATOM 0 H LYS A 8 -8.862 -3.605 -8.399 1.00 0.00 H new ATOM 0 HA LYS A 8 -6.522 -3.561 -9.958 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.154 -4.014 -7.033 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.507 -4.151 -7.617 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.209 -1.683 -8.089 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.205 -1.883 -6.667 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -4.190 -1.955 -7.967 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -5.070 -2.190 -9.464 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -5.205 0.321 -7.744 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -4.217 0.146 -9.181 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.106 1.157 -9.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.447 -0.475 -10.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -7.155 0.291 -8.967 1.00 0.00 H new ATOM 88 N PRO A 9 -5.431 -5.859 -9.935 1.00 0.00 N ATOM 89 CA PRO A 9 -4.939 -7.214 -10.200 1.00 0.00 C ATOM 90 C PRO A 9 -4.612 -7.973 -8.919 1.00 0.00 C ATOM 91 O PRO A 9 -4.575 -7.391 -7.835 1.00 0.00 O ATOM 92 CB PRO A 9 -3.669 -6.977 -11.021 1.00 0.00 C ATOM 93 CG PRO A 9 -3.214 -5.614 -10.628 1.00 0.00 C ATOM 94 CD PRO A 9 -4.463 -4.826 -10.342 1.00 0.00 C ATOM 0 HA PRO A 9 -5.684 -7.825 -10.710 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -2.909 -7.727 -10.801 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -3.872 -7.034 -12.090 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -2.570 -5.656 -9.750 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -2.635 -5.151 -11.427 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -4.303 -4.092 -9.553 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -4.804 -4.280 -11.221 1.00 0.00 H new ATOM 102 N GLU A 10 -4.374 -9.274 -9.052 1.00 0.00 N ATOM 103 CA GLU A 10 -4.049 -10.112 -7.903 1.00 0.00 C ATOM 104 C GLU A 10 -2.539 -10.277 -7.759 1.00 0.00 C ATOM 105 O GLU A 10 -1.995 -10.175 -6.660 1.00 0.00 O ATOM 106 CB GLU A 10 -4.713 -11.484 -8.040 1.00 0.00 C ATOM 107 CG GLU A 10 -4.567 -12.095 -9.423 1.00 0.00 C ATOM 108 CD GLU A 10 -5.170 -13.483 -9.515 1.00 0.00 C ATOM 109 OE1 GLU A 10 -4.571 -14.427 -8.958 1.00 0.00 O ATOM 110 OE2 GLU A 10 -6.240 -13.625 -10.143 1.00 0.00 O ATOM 0 H GLU A 10 -4.400 -9.770 -9.943 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.430 -9.620 -7.008 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -4.281 -12.163 -7.305 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.773 -11.391 -7.803 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -5.047 -11.446 -10.155 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.510 -12.144 -9.684 1.00 0.00 H new ATOM 117 N TRP A 11 -1.870 -10.533 -8.877 1.00 0.00 N ATOM 118 CA TRP A 11 -0.422 -10.713 -8.876 1.00 0.00 C ATOM 119 C TRP A 11 0.268 -9.577 -8.129 1.00 0.00 C ATOM 120 O TRP A 11 1.345 -9.759 -7.563 1.00 0.00 O ATOM 121 CB TRP A 11 0.104 -10.790 -10.310 1.00 0.00 C ATOM 122 CG TRP A 11 -0.264 -9.598 -11.142 1.00 0.00 C ATOM 123 CD1 TRP A 11 -1.431 -9.402 -11.823 1.00 0.00 C ATOM 124 CD2 TRP A 11 0.542 -8.439 -11.381 1.00 0.00 C ATOM 125 NE1 TRP A 11 -1.399 -8.191 -12.471 1.00 0.00 N ATOM 126 CE2 TRP A 11 -0.200 -7.581 -12.216 1.00 0.00 C ATOM 127 CE3 TRP A 11 1.818 -8.042 -10.971 1.00 0.00 C ATOM 128 CZ2 TRP A 11 0.293 -6.352 -12.646 1.00 0.00 C ATOM 129 CZ3 TRP A 11 2.306 -6.822 -11.399 1.00 0.00 C ATOM 130 CH2 TRP A 11 1.545 -5.988 -12.229 1.00 0.00 C ATOM 0 H TRP A 11 -2.306 -10.621 -9.795 1.00 0.00 H new ATOM 0 HA TRP A 11 -0.198 -11.648 -8.363 1.00 0.00 H new ATOM 0 HB2 TRP A 11 1.189 -10.887 -10.287 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -0.286 -11.690 -10.785 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.258 -10.097 -11.849 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.147 -7.808 -13.049 1.00 0.00 H new ATOM 0 HE3 TRP A 11 2.412 -8.678 -10.331 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -0.292 -5.708 -13.286 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 3.291 -6.506 -11.088 1.00 0.00 H new ATOM 0 HH2 TRP A 11 1.954 -5.040 -12.546 1.00 0.00 H new ATOM 141 N MET A 12 -0.361 -8.406 -8.130 1.00 0.00 N ATOM 142 CA MET A 12 0.193 -7.242 -7.450 1.00 0.00 C ATOM 143 C MET A 12 0.162 -7.430 -5.936 1.00 0.00 C ATOM 144 O MET A 12 -0.908 -7.484 -5.330 1.00 0.00 O ATOM 145 CB MET A 12 -0.585 -5.982 -7.835 1.00 0.00 C ATOM 146 CG MET A 12 -0.067 -5.309 -9.096 1.00 0.00 C ATOM 147 SD MET A 12 1.624 -4.710 -8.919 1.00 0.00 S ATOM 148 CE MET A 12 1.462 -3.046 -9.561 1.00 0.00 C ATOM 0 H MET A 12 -1.254 -8.239 -8.594 1.00 0.00 H new ATOM 0 HA MET A 12 1.231 -7.130 -7.763 1.00 0.00 H new ATOM 0 HB2 MET A 12 -1.634 -6.242 -7.976 1.00 0.00 H new ATOM 0 HB3 MET A 12 -0.541 -5.271 -7.010 1.00 0.00 H new ATOM 0 HG2 MET A 12 -0.113 -6.015 -9.925 1.00 0.00 H new ATOM 0 HG3 MET A 12 -0.719 -4.474 -9.352 1.00 0.00 H new ATOM 0 HE1 MET A 12 2.428 -2.544 -9.518 1.00 0.00 H new ATOM 0 HE2 MET A 12 1.120 -3.087 -10.595 1.00 0.00 H new ATOM 0 HE3 MET A 12 0.739 -2.493 -8.961 1.00 0.00 H new ATOM 158 N MET A 13 1.342 -7.530 -5.332 1.00 0.00 N ATOM 159 CA MET A 13 1.448 -7.711 -3.889 1.00 0.00 C ATOM 160 C MET A 13 2.002 -6.456 -3.223 1.00 0.00 C ATOM 161 O MET A 13 2.347 -5.485 -3.897 1.00 0.00 O ATOM 162 CB MET A 13 2.343 -8.910 -3.569 1.00 0.00 C ATOM 163 CG MET A 13 2.059 -10.128 -4.432 1.00 0.00 C ATOM 164 SD MET A 13 3.522 -11.148 -4.698 1.00 0.00 S ATOM 165 CE MET A 13 4.520 -10.052 -5.703 1.00 0.00 C ATOM 0 H MET A 13 2.237 -7.489 -5.819 1.00 0.00 H new ATOM 0 HA MET A 13 0.448 -7.898 -3.497 1.00 0.00 H new ATOM 0 HB2 MET A 13 3.386 -8.619 -3.697 1.00 0.00 H new ATOM 0 HB3 MET A 13 2.214 -9.180 -2.521 1.00 0.00 H new ATOM 0 HG2 MET A 13 1.282 -10.730 -3.960 1.00 0.00 H new ATOM 0 HG3 MET A 13 1.668 -9.802 -5.396 1.00 0.00 H new ATOM 0 HE1 MET A 13 4.545 -10.421 -6.728 1.00 0.00 H new ATOM 0 HE2 MET A 13 4.089 -9.051 -5.688 1.00 0.00 H new ATOM 0 HE3 MET A 13 5.534 -10.016 -5.305 1.00 0.00 H new ATOM 175 N ILE A 14 2.084 -6.482 -1.897 1.00 0.00 N ATOM 176 CA ILE A 14 2.597 -5.346 -1.141 1.00 0.00 C ATOM 177 C ILE A 14 3.768 -5.758 -0.257 1.00 0.00 C ATOM 178 O ILE A 14 3.579 -6.200 0.877 1.00 0.00 O ATOM 179 CB ILE A 14 1.501 -4.715 -0.262 1.00 0.00 C ATOM 180 CG1 ILE A 14 0.332 -4.241 -1.127 1.00 0.00 C ATOM 181 CG2 ILE A 14 2.072 -3.559 0.546 1.00 0.00 C ATOM 182 CD1 ILE A 14 -0.693 -3.430 -0.366 1.00 0.00 C ATOM 0 H ILE A 14 1.802 -7.277 -1.324 1.00 0.00 H new ATOM 0 HA ILE A 14 2.937 -4.609 -1.869 1.00 0.00 H new ATOM 0 HB ILE A 14 1.132 -5.471 0.431 1.00 0.00 H new ATOM 0 HG12 ILE A 14 0.720 -3.641 -1.950 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.158 -5.109 -1.568 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.286 -3.123 1.162 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.875 -3.924 1.186 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.465 -2.801 -0.131 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.493 -3.128 -1.042 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.109 -4.034 0.441 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.217 -2.543 0.053 1.00 0.00 H new ATOM 194 N HIS A 15 4.980 -5.610 -0.782 1.00 0.00 N ATOM 195 CA HIS A 15 6.184 -5.965 -0.039 1.00 0.00 C ATOM 196 C HIS A 15 6.061 -5.552 1.425 1.00 0.00 C ATOM 197 O HIS A 15 6.083 -6.395 2.321 1.00 0.00 O ATOM 198 CB HIS A 15 7.410 -5.301 -0.667 1.00 0.00 C ATOM 199 CG HIS A 15 8.699 -5.989 -0.337 1.00 0.00 C ATOM 200 ND1 HIS A 15 9.476 -6.625 -1.282 1.00 0.00 N ATOM 201 CD2 HIS A 15 9.347 -6.137 0.843 1.00 0.00 C ATOM 202 CE1 HIS A 15 10.545 -7.136 -0.698 1.00 0.00 C ATOM 203 NE2 HIS A 15 10.491 -6.854 0.591 1.00 0.00 N ATOM 0 H HIS A 15 5.155 -5.247 -1.719 1.00 0.00 H new ATOM 0 HA HIS A 15 6.303 -7.048 -0.084 1.00 0.00 H new ATOM 0 HB2 HIS A 15 7.286 -5.279 -1.750 1.00 0.00 H new ATOM 0 HB3 HIS A 15 7.464 -4.265 -0.331 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.024 -5.761 1.803 1.00 0.00 H new ATOM 0 HE1 HIS A 15 11.330 -7.690 -1.191 1.00 0.00 H new ATOM 0 HE2 HIS A 15 11.186 -7.125 1.287 1.00 0.00 H new ATOM 212 N ARG A 16 5.932 -4.250 1.658 1.00 0.00 N ATOM 213 CA ARG A 16 5.807 -3.726 3.013 1.00 0.00 C ATOM 214 C ARG A 16 5.540 -2.224 2.992 1.00 0.00 C ATOM 215 O ARG A 16 5.962 -1.521 2.074 1.00 0.00 O ATOM 216 CB ARG A 16 7.078 -4.017 3.814 1.00 0.00 C ATOM 217 CG ARG A 16 8.320 -3.346 3.253 1.00 0.00 C ATOM 218 CD ARG A 16 9.514 -3.520 4.177 1.00 0.00 C ATOM 219 NE ARG A 16 9.992 -4.900 4.200 1.00 0.00 N ATOM 220 CZ ARG A 16 11.126 -5.276 4.781 1.00 0.00 C ATOM 221 NH1 ARG A 16 11.894 -4.380 5.384 1.00 0.00 N ATOM 222 NH2 ARG A 16 11.493 -6.551 4.759 1.00 0.00 N ATOM 0 H ARG A 16 5.911 -3.539 0.927 1.00 0.00 H new ATOM 0 HA ARG A 16 4.962 -4.222 3.491 1.00 0.00 H new ATOM 0 HB2 ARG A 16 6.932 -3.688 4.843 1.00 0.00 H new ATOM 0 HB3 ARG A 16 7.240 -5.095 3.843 1.00 0.00 H new ATOM 0 HG2 ARG A 16 8.552 -3.767 2.275 1.00 0.00 H new ATOM 0 HG3 ARG A 16 8.125 -2.284 3.105 1.00 0.00 H new ATOM 0 HD2 ARG A 16 10.321 -2.862 3.854 1.00 0.00 H new ATOM 0 HD3 ARG A 16 9.239 -3.215 5.187 1.00 0.00 H new ATOM 0 HE ARG A 16 9.424 -5.614 3.745 1.00 0.00 H new ATOM 0 HH11 ARG A 16 11.615 -3.399 5.403 1.00 0.00 H new ATOM 0 HH12 ARG A 16 12.764 -4.671 5.829 1.00 0.00 H new ATOM 0 HH21 ARG A 16 10.904 -7.243 4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 16 12.364 -6.839 5.205 1.00 0.00 H new ATOM 236 N ILE A 17 4.836 -1.740 4.010 1.00 0.00 N ATOM 237 CA ILE A 17 4.512 -0.322 4.108 1.00 0.00 C ATOM 238 C ILE A 17 5.760 0.509 4.388 1.00 0.00 C ATOM 239 O ILE A 17 6.181 0.650 5.537 1.00 0.00 O ATOM 240 CB ILE A 17 3.474 -0.056 5.215 1.00 0.00 C ATOM 241 CG1 ILE A 17 2.145 -0.730 4.869 1.00 0.00 C ATOM 242 CG2 ILE A 17 3.281 1.440 5.411 1.00 0.00 C ATOM 243 CD1 ILE A 17 1.259 -0.971 6.072 1.00 0.00 C ATOM 0 H ILE A 17 4.479 -2.309 4.778 1.00 0.00 H new ATOM 0 HA ILE A 17 4.090 -0.028 3.147 1.00 0.00 H new ATOM 0 HB ILE A 17 3.843 -0.480 6.149 1.00 0.00 H new ATOM 0 HG12 ILE A 17 1.608 -0.110 4.151 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.347 -1.683 4.379 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.545 1.612 6.196 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.229 1.895 5.697 1.00 0.00 H new ATOM 0 HG23 ILE A 17 2.930 1.887 4.481 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.334 -1.451 5.752 1.00 0.00 H new ATOM 0 HD12 ILE A 17 1.777 -1.616 6.782 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.027 -0.019 6.550 1.00 0.00 H new ATOM 255 N LEU A 18 6.348 1.058 3.330 1.00 0.00 N ATOM 256 CA LEU A 18 7.548 1.877 3.461 1.00 0.00 C ATOM 257 C LEU A 18 7.330 3.005 4.464 1.00 0.00 C ATOM 258 O LEU A 18 8.145 3.217 5.361 1.00 0.00 O ATOM 259 CB LEU A 18 7.944 2.456 2.102 1.00 0.00 C ATOM 260 CG LEU A 18 7.987 1.467 0.937 1.00 0.00 C ATOM 261 CD1 LEU A 18 8.680 2.088 -0.266 1.00 0.00 C ATOM 262 CD2 LEU A 18 8.689 0.182 1.354 1.00 0.00 C ATOM 0 H LEU A 18 6.013 0.951 2.373 1.00 0.00 H new ATOM 0 HA LEU A 18 8.354 1.242 3.827 1.00 0.00 H new ATOM 0 HB2 LEU A 18 7.243 3.252 1.851 1.00 0.00 H new ATOM 0 HB3 LEU A 18 8.928 2.916 2.198 1.00 0.00 H new ATOM 0 HG LEU A 18 6.963 1.224 0.655 1.00 0.00 H new ATOM 0 HD11 LEU A 18 8.701 1.369 -1.085 1.00 0.00 H new ATOM 0 HD12 LEU A 18 8.136 2.979 -0.579 1.00 0.00 H new ATOM 0 HD13 LEU A 18 9.700 2.361 0.003 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.710 -0.510 0.512 1.00 0.00 H new ATOM 0 HD22 LEU A 18 9.709 0.409 1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 18 8.151 -0.274 2.185 1.00 0.00 H new ATOM 274 N ASN A 19 6.224 3.725 4.306 1.00 0.00 N ATOM 275 CA ASN A 19 5.898 4.831 5.199 1.00 0.00 C ATOM 276 C ASN A 19 4.444 5.259 5.026 1.00 0.00 C ATOM 277 O ASN A 19 3.700 4.667 4.244 1.00 0.00 O ATOM 278 CB ASN A 19 6.826 6.018 4.934 1.00 0.00 C ATOM 279 CG ASN A 19 6.907 6.964 6.116 1.00 0.00 C ATOM 280 OD1 ASN A 19 6.516 8.128 6.022 1.00 0.00 O ATOM 281 ND2 ASN A 19 7.416 6.467 7.238 1.00 0.00 N ATOM 0 H ASN A 19 5.539 3.562 3.568 1.00 0.00 H new ATOM 0 HA ASN A 19 6.038 4.491 6.225 1.00 0.00 H new ATOM 0 HB2 ASN A 19 7.824 5.649 4.698 1.00 0.00 H new ATOM 0 HB3 ASN A 19 6.473 6.564 4.059 1.00 0.00 H new ATOM 0 HD21 ASN A 19 7.495 7.056 8.067 1.00 0.00 H new ATOM 0 HD22 ASN A 19 7.728 5.496 7.271 1.00 0.00 H new ATOM 288 N HIS A 20 4.046 6.292 5.762 1.00 0.00 N ATOM 289 CA HIS A 20 2.681 6.801 5.689 1.00 0.00 C ATOM 290 C HIS A 20 2.672 8.325 5.611 1.00 0.00 C ATOM 291 O HIS A 20 3.584 8.987 6.108 1.00 0.00 O ATOM 292 CB HIS A 20 1.875 6.337 6.903 1.00 0.00 C ATOM 293 CG HIS A 20 2.085 7.183 8.121 1.00 0.00 C ATOM 294 ND1 HIS A 20 3.097 6.956 9.030 1.00 0.00 N ATOM 295 CD2 HIS A 20 1.408 8.262 8.577 1.00 0.00 C ATOM 296 CE1 HIS A 20 3.032 7.857 9.993 1.00 0.00 C ATOM 297 NE2 HIS A 20 2.015 8.662 9.741 1.00 0.00 N ATOM 0 H HIS A 20 4.649 6.793 6.415 1.00 0.00 H new ATOM 0 HA HIS A 20 2.221 6.405 4.784 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.815 6.339 6.648 1.00 0.00 H new ATOM 0 HB3 HIS A 20 2.145 5.307 7.135 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.549 8.723 8.111 1.00 0.00 H new ATOM 0 HE1 HIS A 20 3.697 7.924 10.842 1.00 0.00 H new ATOM 0 HE2 HIS A 20 1.728 9.453 10.318 1.00 0.00 H new ATOM 306 N SER A 21 1.638 8.875 4.984 1.00 0.00 N ATOM 307 CA SER A 21 1.513 10.321 4.838 1.00 0.00 C ATOM 308 C SER A 21 0.073 10.713 4.521 1.00 0.00 C ATOM 309 O SER A 21 -0.530 10.199 3.579 1.00 0.00 O ATOM 310 CB SER A 21 2.445 10.825 3.734 1.00 0.00 C ATOM 311 OG SER A 21 2.192 12.186 3.435 1.00 0.00 O ATOM 0 H SER A 21 0.874 8.342 4.569 1.00 0.00 H new ATOM 0 HA SER A 21 1.797 10.783 5.784 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.482 10.705 4.047 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.311 10.221 2.837 1.00 0.00 H new ATOM 0 HG SER A 21 2.801 12.484 2.728 1.00 0.00 H new ATOM 317 N VAL A 22 -0.473 11.627 5.316 1.00 0.00 N ATOM 318 CA VAL A 22 -1.842 12.090 5.122 1.00 0.00 C ATOM 319 C VAL A 22 -1.868 13.517 4.586 1.00 0.00 C ATOM 320 O VAL A 22 -1.465 14.456 5.272 1.00 0.00 O ATOM 321 CB VAL A 22 -2.646 12.031 6.434 1.00 0.00 C ATOM 322 CG1 VAL A 22 -1.842 12.624 7.581 1.00 0.00 C ATOM 323 CG2 VAL A 22 -3.976 12.752 6.276 1.00 0.00 C ATOM 0 H VAL A 22 0.012 12.062 6.101 1.00 0.00 H new ATOM 0 HA VAL A 22 -2.302 11.423 4.393 1.00 0.00 H new ATOM 0 HB VAL A 22 -2.850 10.986 6.668 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -2.427 12.573 8.500 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -0.918 12.060 7.707 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -1.604 13.664 7.359 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -4.531 12.701 7.213 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -3.796 13.796 6.018 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -4.555 12.277 5.484 1.00 0.00 H new ATOM 333 N ASP A 23 -2.346 13.673 3.356 1.00 0.00 N ATOM 334 CA ASP A 23 -2.427 14.986 2.728 1.00 0.00 C ATOM 335 C ASP A 23 -3.337 15.915 3.525 1.00 0.00 C ATOM 336 O ASP A 23 -4.190 15.461 4.289 1.00 0.00 O ATOM 337 CB ASP A 23 -2.940 14.858 1.293 1.00 0.00 C ATOM 338 CG ASP A 23 -1.818 14.666 0.292 1.00 0.00 C ATOM 339 OD1 ASP A 23 -1.308 13.531 0.183 1.00 0.00 O ATOM 340 OD2 ASP A 23 -1.448 15.651 -0.382 1.00 0.00 O ATOM 0 H ASP A 23 -2.683 12.906 2.774 1.00 0.00 H new ATOM 0 HA ASP A 23 -1.425 15.415 2.711 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -3.627 14.015 1.230 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -3.507 15.752 1.032 1.00 0.00 H new ATOM 345 N LYS A 24 -3.150 17.218 3.344 1.00 0.00 N ATOM 346 CA LYS A 24 -3.953 18.212 4.046 1.00 0.00 C ATOM 347 C LYS A 24 -5.429 17.826 4.032 1.00 0.00 C ATOM 348 O LYS A 24 -6.122 17.946 5.043 1.00 0.00 O ATOM 349 CB LYS A 24 -3.769 19.590 3.407 1.00 0.00 C ATOM 350 CG LYS A 24 -4.701 20.650 3.968 1.00 0.00 C ATOM 351 CD LYS A 24 -4.198 21.186 5.298 1.00 0.00 C ATOM 352 CE LYS A 24 -4.860 22.509 5.652 1.00 0.00 C ATOM 353 NZ LYS A 24 -4.097 23.671 5.119 1.00 0.00 N ATOM 0 H LYS A 24 -2.448 17.611 2.716 1.00 0.00 H new ATOM 0 HA LYS A 24 -3.615 18.251 5.082 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.738 19.913 3.550 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -3.931 19.507 2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -4.792 21.470 3.255 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -5.698 20.228 4.098 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -4.396 20.457 6.084 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -3.117 21.319 5.252 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -5.874 22.526 5.252 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -4.943 22.595 6.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -4.580 24.554 5.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -3.137 23.670 5.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -4.039 23.603 4.083 1.00 0.00 H new ATOM 367 N LYS A 25 -5.904 17.362 2.882 1.00 0.00 N ATOM 368 CA LYS A 25 -7.297 16.956 2.736 1.00 0.00 C ATOM 369 C LYS A 25 -7.735 16.086 3.910 1.00 0.00 C ATOM 370 O LYS A 25 -8.837 16.243 4.435 1.00 0.00 O ATOM 371 CB LYS A 25 -7.494 16.196 1.423 1.00 0.00 C ATOM 372 CG LYS A 25 -7.531 17.096 0.199 1.00 0.00 C ATOM 373 CD LYS A 25 -8.933 17.616 -0.068 1.00 0.00 C ATOM 374 CE LYS A 25 -8.960 18.559 -1.261 1.00 0.00 C ATOM 375 NZ LYS A 25 -8.731 19.973 -0.855 1.00 0.00 N ATOM 0 H LYS A 25 -5.344 17.257 2.036 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.912 17.856 2.723 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.687 15.472 1.307 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.424 15.631 1.476 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.852 17.936 0.343 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.175 16.544 -0.671 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.605 16.777 -0.251 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.304 18.135 0.816 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.196 18.259 -1.979 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.922 18.478 -1.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.757 20.584 -1.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.474 20.268 -0.190 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.802 20.056 -0.395 1.00 0.00 H new ATOM 389 N GLY A 26 -6.864 15.168 4.318 1.00 0.00 N ATOM 390 CA GLY A 26 -7.179 14.287 5.428 1.00 0.00 C ATOM 391 C GLY A 26 -7.107 12.822 5.045 1.00 0.00 C ATOM 392 O GLY A 26 -7.169 11.944 5.905 1.00 0.00 O ATOM 0 H GLY A 26 -5.946 15.019 3.900 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -6.487 14.479 6.248 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -8.180 14.514 5.795 1.00 0.00 H new ATOM 396 N HIS A 27 -6.976 12.557 3.749 1.00 0.00 N ATOM 397 CA HIS A 27 -6.896 11.188 3.253 1.00 0.00 C ATOM 398 C HIS A 27 -5.513 10.596 3.511 1.00 0.00 C ATOM 399 O HIS A 27 -4.540 10.956 2.850 1.00 0.00 O ATOM 400 CB HIS A 27 -7.210 11.145 1.757 1.00 0.00 C ATOM 401 CG HIS A 27 -8.636 11.472 1.435 1.00 0.00 C ATOM 402 ND1 HIS A 27 -9.429 10.675 0.636 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.412 12.515 1.812 1.00 0.00 C ATOM 404 CE1 HIS A 27 -10.630 11.216 0.533 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.646 12.333 1.238 1.00 0.00 N ATOM 0 H HIS A 27 -6.923 13.272 3.024 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.634 10.591 3.789 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -6.558 11.847 1.237 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.978 10.151 1.374 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.116 13.337 2.446 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -11.458 10.813 -0.032 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -11.445 12.959 1.339 1.00 0.00 H new ATOM 414 N VAL A 28 -5.435 9.688 4.478 1.00 0.00 N ATOM 415 CA VAL A 28 -4.172 9.046 4.824 1.00 0.00 C ATOM 416 C VAL A 28 -3.669 8.172 3.681 1.00 0.00 C ATOM 417 O VAL A 28 -4.429 7.401 3.093 1.00 0.00 O ATOM 418 CB VAL A 28 -4.309 8.184 6.093 1.00 0.00 C ATOM 419 CG1 VAL A 28 -3.000 7.471 6.398 1.00 0.00 C ATOM 420 CG2 VAL A 28 -4.747 9.040 7.272 1.00 0.00 C ATOM 0 H VAL A 28 -6.231 9.380 5.036 1.00 0.00 H new ATOM 0 HA VAL A 28 -3.453 9.843 5.012 1.00 0.00 H new ATOM 0 HB VAL A 28 -5.074 7.428 5.918 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -3.116 6.867 7.298 1.00 0.00 H new ATOM 0 HG12 VAL A 28 -2.733 6.827 5.560 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -2.212 8.208 6.555 1.00 0.00 H new ATOM 0 HG21 VAL A 28 -4.839 8.416 8.161 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -4.006 9.819 7.451 1.00 0.00 H new ATOM 0 HG23 VAL A 28 -5.710 9.499 7.050 1.00 0.00 H new ATOM 430 N HIS A 29 -2.382 8.295 3.370 1.00 0.00 N ATOM 431 CA HIS A 29 -1.776 7.515 2.297 1.00 0.00 C ATOM 432 C HIS A 29 -0.657 6.629 2.836 1.00 0.00 C ATOM 433 O HIS A 29 -0.030 6.948 3.846 1.00 0.00 O ATOM 434 CB HIS A 29 -1.231 8.441 1.210 1.00 0.00 C ATOM 435 CG HIS A 29 -2.290 9.246 0.522 1.00 0.00 C ATOM 436 ND1 HIS A 29 -3.632 9.135 0.820 1.00 0.00 N ATOM 437 CD2 HIS A 29 -2.199 10.180 -0.453 1.00 0.00 C ATOM 438 CE1 HIS A 29 -4.320 9.965 0.057 1.00 0.00 C ATOM 439 NE2 HIS A 29 -3.474 10.611 -0.725 1.00 0.00 N ATOM 0 H HIS A 29 -1.739 8.928 3.846 1.00 0.00 H new ATOM 0 HA HIS A 29 -2.546 6.876 1.866 1.00 0.00 H new ATOM 0 HB2 HIS A 29 -0.502 9.119 1.654 1.00 0.00 H new ATOM 0 HB3 HIS A 29 -0.701 7.844 0.468 1.00 0.00 H new ATOM 0 HD2 HIS A 29 -1.292 10.523 -0.929 1.00 0.00 H new ATOM 0 HE1 HIS A 29 -5.392 10.094 0.070 1.00 0.00 H new ATOM 0 HE2 HIS A 29 -3.727 11.315 -1.418 1.00 0.00 H new ATOM 448 N TYR A 30 -0.412 5.515 2.155 1.00 0.00 N ATOM 449 CA TYR A 30 0.630 4.581 2.566 1.00 0.00 C ATOM 450 C TYR A 30 1.550 4.242 1.398 1.00 0.00 C ATOM 451 O TYR A 30 1.101 3.762 0.357 1.00 0.00 O ATOM 452 CB TYR A 30 0.005 3.302 3.126 1.00 0.00 C ATOM 453 CG TYR A 30 -0.847 3.531 4.353 1.00 0.00 C ATOM 454 CD1 TYR A 30 -0.269 3.665 5.610 1.00 0.00 C ATOM 455 CD2 TYR A 30 -2.231 3.612 4.258 1.00 0.00 C ATOM 456 CE1 TYR A 30 -1.043 3.873 6.734 1.00 0.00 C ATOM 457 CE2 TYR A 30 -3.013 3.822 5.377 1.00 0.00 C ATOM 458 CZ TYR A 30 -2.415 3.952 6.613 1.00 0.00 C ATOM 459 OH TYR A 30 -3.191 4.160 7.730 1.00 0.00 O ATOM 0 H TYR A 30 -0.921 5.237 1.316 1.00 0.00 H new ATOM 0 HA TYR A 30 1.224 5.059 3.345 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -0.605 2.837 2.352 1.00 0.00 H new ATOM 0 HB3 TYR A 30 0.799 2.597 3.372 1.00 0.00 H new ATOM 0 HD1 TYR A 30 0.805 3.605 5.709 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -2.703 3.509 3.292 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -0.577 3.973 7.703 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -4.087 3.884 5.285 1.00 0.00 H new ATOM 0 HH TYR A 30 -2.615 4.371 8.494 1.00 0.00 H new ATOM 469 N LEU A 31 2.842 4.494 1.579 1.00 0.00 N ATOM 470 CA LEU A 31 3.829 4.216 0.541 1.00 0.00 C ATOM 471 C LEU A 31 3.952 2.715 0.296 1.00 0.00 C ATOM 472 O LEU A 31 4.804 2.048 0.885 1.00 0.00 O ATOM 473 CB LEU A 31 5.189 4.794 0.935 1.00 0.00 C ATOM 474 CG LEU A 31 6.321 4.593 -0.073 1.00 0.00 C ATOM 475 CD1 LEU A 31 5.839 4.895 -1.484 1.00 0.00 C ATOM 476 CD2 LEU A 31 7.514 5.467 0.283 1.00 0.00 C ATOM 0 H LEU A 31 3.231 4.890 2.435 1.00 0.00 H new ATOM 0 HA LEU A 31 3.494 4.690 -0.382 1.00 0.00 H new ATOM 0 HB2 LEU A 31 5.070 5.863 1.109 1.00 0.00 H new ATOM 0 HB3 LEU A 31 5.490 4.348 1.883 1.00 0.00 H new ATOM 0 HG LEU A 31 6.636 3.550 -0.034 1.00 0.00 H new ATOM 0 HD11 LEU A 31 6.658 4.747 -2.188 1.00 0.00 H new ATOM 0 HD12 LEU A 31 5.016 4.227 -1.738 1.00 0.00 H new ATOM 0 HD13 LEU A 31 5.497 5.928 -1.538 1.00 0.00 H new ATOM 0 HD21 LEU A 31 8.310 5.311 -0.445 1.00 0.00 H new ATOM 0 HD22 LEU A 31 7.213 6.515 0.273 1.00 0.00 H new ATOM 0 HD23 LEU A 31 7.875 5.203 1.277 1.00 0.00 H new ATOM 488 N ILE A 32 3.099 2.192 -0.578 1.00 0.00 N ATOM 489 CA ILE A 32 3.116 0.771 -0.903 1.00 0.00 C ATOM 490 C ILE A 32 4.264 0.437 -1.849 1.00 0.00 C ATOM 491 O ILE A 32 4.461 1.104 -2.865 1.00 0.00 O ATOM 492 CB ILE A 32 1.789 0.326 -1.547 1.00 0.00 C ATOM 493 CG1 ILE A 32 0.620 0.603 -0.600 1.00 0.00 C ATOM 494 CG2 ILE A 32 1.846 -1.151 -1.910 1.00 0.00 C ATOM 495 CD1 ILE A 32 -0.728 0.236 -1.182 1.00 0.00 C ATOM 0 H ILE A 32 2.388 2.730 -1.073 1.00 0.00 H new ATOM 0 HA ILE A 32 3.254 0.234 0.035 1.00 0.00 H new ATOM 0 HB ILE A 32 1.635 0.899 -2.461 1.00 0.00 H new ATOM 0 HG12 ILE A 32 0.772 0.046 0.324 1.00 0.00 H new ATOM 0 HG13 ILE A 32 0.618 1.661 -0.338 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.901 -1.451 -2.364 1.00 0.00 H new ATOM 0 HG22 ILE A 32 2.658 -1.321 -2.617 1.00 0.00 H new ATOM 0 HG23 ILE A 32 2.019 -1.741 -1.010 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -1.510 0.459 -0.457 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -0.901 0.812 -2.091 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -0.745 -0.828 -1.418 1.00 0.00 H new ATOM 507 N LYS A 33 5.020 -0.602 -1.510 1.00 0.00 N ATOM 508 CA LYS A 33 6.148 -1.029 -2.330 1.00 0.00 C ATOM 509 C LYS A 33 5.831 -2.333 -3.055 1.00 0.00 C ATOM 510 O LYS A 33 5.831 -3.405 -2.450 1.00 0.00 O ATOM 511 CB LYS A 33 7.397 -1.205 -1.463 1.00 0.00 C ATOM 512 CG LYS A 33 8.652 -1.515 -2.260 1.00 0.00 C ATOM 513 CD LYS A 33 8.841 -3.012 -2.442 1.00 0.00 C ATOM 514 CE LYS A 33 10.117 -3.323 -3.209 1.00 0.00 C ATOM 515 NZ LYS A 33 10.070 -4.671 -3.840 1.00 0.00 N ATOM 0 H LYS A 33 4.872 -1.164 -0.672 1.00 0.00 H new ATOM 0 HA LYS A 33 6.336 -0.256 -3.075 1.00 0.00 H new ATOM 0 HB2 LYS A 33 7.559 -0.295 -0.885 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.223 -2.009 -0.748 1.00 0.00 H new ATOM 0 HG2 LYS A 33 8.593 -1.033 -3.236 1.00 0.00 H new ATOM 0 HG3 LYS A 33 9.520 -1.097 -1.751 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.874 -3.497 -1.466 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.985 -3.426 -2.975 1.00 0.00 H new ATOM 0 HE2 LYS A 33 10.272 -2.567 -3.979 1.00 0.00 H new ATOM 0 HE3 LYS A 33 10.970 -3.268 -2.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 11.036 -4.981 -4.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 9.637 -5.348 -3.180 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 9.504 -4.627 -4.711 1.00 0.00 H new ATOM 529 N TRP A 34 5.563 -2.233 -4.351 1.00 0.00 N ATOM 530 CA TRP A 34 5.246 -3.406 -5.159 1.00 0.00 C ATOM 531 C TRP A 34 6.389 -4.413 -5.127 1.00 0.00 C ATOM 532 O TRP A 34 7.420 -4.217 -5.771 1.00 0.00 O ATOM 533 CB TRP A 34 4.953 -2.993 -6.602 1.00 0.00 C ATOM 534 CG TRP A 34 3.913 -1.919 -6.714 1.00 0.00 C ATOM 535 CD1 TRP A 34 4.084 -0.662 -7.220 1.00 0.00 C ATOM 536 CD2 TRP A 34 2.543 -2.008 -6.308 1.00 0.00 C ATOM 537 NE1 TRP A 34 2.902 0.036 -7.154 1.00 0.00 N ATOM 538 CE2 TRP A 34 1.942 -0.768 -6.599 1.00 0.00 C ATOM 539 CE3 TRP A 34 1.766 -3.014 -5.729 1.00 0.00 C ATOM 540 CZ2 TRP A 34 0.600 -0.510 -6.329 1.00 0.00 C ATOM 541 CZ3 TRP A 34 0.435 -2.757 -5.462 1.00 0.00 C ATOM 542 CH2 TRP A 34 -0.138 -1.514 -5.762 1.00 0.00 C ATOM 0 H TRP A 34 5.559 -1.352 -4.866 1.00 0.00 H new ATOM 0 HA TRP A 34 4.359 -3.878 -4.737 1.00 0.00 H new ATOM 0 HB2 TRP A 34 5.875 -2.645 -7.067 1.00 0.00 H new ATOM 0 HB3 TRP A 34 4.623 -3.868 -7.163 1.00 0.00 H new ATOM 0 HD1 TRP A 34 5.012 -0.274 -7.614 1.00 0.00 H new ATOM 0 HE1 TRP A 34 2.762 0.997 -7.467 1.00 0.00 H new ATOM 0 HE3 TRP A 34 2.198 -3.976 -5.494 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 0.157 0.448 -6.559 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -0.175 -3.528 -5.014 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -1.182 -1.345 -5.542 1.00 0.00 H new ATOM 553 N ARG A 35 6.201 -5.492 -4.374 1.00 0.00 N ATOM 554 CA ARG A 35 7.218 -6.530 -4.258 1.00 0.00 C ATOM 555 C ARG A 35 7.990 -6.684 -5.565 1.00 0.00 C ATOM 556 O ARG A 35 9.210 -6.527 -5.600 1.00 0.00 O ATOM 557 CB ARG A 35 6.575 -7.864 -3.873 1.00 0.00 C ATOM 558 CG ARG A 35 6.315 -8.007 -2.382 1.00 0.00 C ATOM 559 CD ARG A 35 6.224 -9.468 -1.971 1.00 0.00 C ATOM 560 NE ARG A 35 7.539 -10.098 -1.891 1.00 0.00 N ATOM 561 CZ ARG A 35 7.737 -11.332 -1.440 1.00 0.00 C ATOM 562 NH1 ARG A 35 6.710 -12.065 -1.033 1.00 0.00 N ATOM 563 NH2 ARG A 35 8.964 -11.835 -1.398 1.00 0.00 N ATOM 0 H ARG A 35 5.353 -5.670 -3.835 1.00 0.00 H new ATOM 0 HA ARG A 35 7.917 -6.232 -3.476 1.00 0.00 H new ATOM 0 HB2 ARG A 35 5.632 -7.972 -4.410 1.00 0.00 H new ATOM 0 HB3 ARG A 35 7.223 -8.678 -4.200 1.00 0.00 H new ATOM 0 HG2 ARG A 35 7.114 -7.520 -1.824 1.00 0.00 H new ATOM 0 HG3 ARG A 35 5.388 -7.496 -2.122 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.727 -9.542 -1.004 1.00 0.00 H new ATOM 0 HD3 ARG A 35 5.606 -10.008 -2.688 1.00 0.00 H new ATOM 0 HE ARG A 35 8.350 -9.561 -2.198 1.00 0.00 H new ATOM 0 HH11 ARG A 35 5.765 -11.682 -1.066 1.00 0.00 H new ATOM 0 HH12 ARG A 35 6.865 -13.012 -0.687 1.00 0.00 H new ATOM 0 HH21 ARG A 35 9.756 -11.274 -1.712 1.00 0.00 H new ATOM 0 HH22 ARG A 35 9.115 -12.782 -1.052 1.00 0.00 H new ATOM 577 N ASP A 36 7.269 -6.992 -6.638 1.00 0.00 N ATOM 578 CA ASP A 36 7.886 -7.166 -7.948 1.00 0.00 C ATOM 579 C ASP A 36 8.821 -6.004 -8.268 1.00 0.00 C ATOM 580 O ASP A 36 9.995 -6.206 -8.581 1.00 0.00 O ATOM 581 CB ASP A 36 6.810 -7.283 -9.030 1.00 0.00 C ATOM 582 CG ASP A 36 7.378 -7.143 -10.429 1.00 0.00 C ATOM 583 OD1 ASP A 36 7.985 -6.091 -10.719 1.00 0.00 O ATOM 584 OD2 ASP A 36 7.215 -8.084 -11.233 1.00 0.00 O ATOM 0 H ASP A 36 6.258 -7.126 -6.626 1.00 0.00 H new ATOM 0 HA ASP A 36 8.472 -8.085 -7.927 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.310 -8.247 -8.939 1.00 0.00 H new ATOM 0 HB3 ASP A 36 6.053 -6.515 -8.870 1.00 0.00 H new ATOM 589 N LEU A 37 8.294 -4.788 -8.188 1.00 0.00 N ATOM 590 CA LEU A 37 9.081 -3.592 -8.470 1.00 0.00 C ATOM 591 C LEU A 37 10.059 -3.304 -7.335 1.00 0.00 C ATOM 592 O LEU A 37 9.824 -3.653 -6.178 1.00 0.00 O ATOM 593 CB LEU A 37 8.160 -2.389 -8.683 1.00 0.00 C ATOM 594 CG LEU A 37 7.061 -2.563 -9.731 1.00 0.00 C ATOM 595 CD1 LEU A 37 6.089 -1.394 -9.684 1.00 0.00 C ATOM 596 CD2 LEU A 37 7.665 -2.701 -11.121 1.00 0.00 C ATOM 0 H LEU A 37 7.325 -4.603 -7.930 1.00 0.00 H new ATOM 0 HA LEU A 37 9.652 -3.769 -9.381 1.00 0.00 H new ATOM 0 HB2 LEU A 37 7.690 -2.143 -7.731 1.00 0.00 H new ATOM 0 HB3 LEU A 37 8.773 -1.533 -8.967 1.00 0.00 H new ATOM 0 HG LEU A 37 6.511 -3.476 -9.504 1.00 0.00 H new ATOM 0 HD11 LEU A 37 5.314 -1.535 -10.437 1.00 0.00 H new ATOM 0 HD12 LEU A 37 5.631 -1.341 -8.696 1.00 0.00 H new ATOM 0 HD13 LEU A 37 6.625 -0.467 -9.885 1.00 0.00 H new ATOM 0 HD21 LEU A 37 6.867 -2.824 -11.854 1.00 0.00 H new ATOM 0 HD22 LEU A 37 8.241 -1.806 -11.358 1.00 0.00 H new ATOM 0 HD23 LEU A 37 8.320 -3.572 -11.148 1.00 0.00 H new ATOM 608 N PRO A 38 11.181 -2.651 -7.672 1.00 0.00 N ATOM 609 CA PRO A 38 12.215 -2.299 -6.695 1.00 0.00 C ATOM 610 C PRO A 38 11.755 -1.212 -5.730 1.00 0.00 C ATOM 611 O PRO A 38 10.566 -0.901 -5.650 1.00 0.00 O ATOM 612 CB PRO A 38 13.367 -1.789 -7.565 1.00 0.00 C ATOM 613 CG PRO A 38 12.713 -1.308 -8.814 1.00 0.00 C ATOM 614 CD PRO A 38 11.526 -2.205 -9.032 1.00 0.00 C ATOM 0 HA PRO A 38 12.483 -3.146 -6.063 1.00 0.00 H new ATOM 0 HB2 PRO A 38 13.912 -0.986 -7.069 1.00 0.00 H new ATOM 0 HB3 PRO A 38 14.086 -2.581 -7.774 1.00 0.00 H new ATOM 0 HG2 PRO A 38 12.403 -0.268 -8.716 1.00 0.00 H new ATOM 0 HG3 PRO A 38 13.400 -1.358 -9.659 1.00 0.00 H new ATOM 0 HD2 PRO A 38 10.700 -1.671 -9.501 1.00 0.00 H new ATOM 0 HD3 PRO A 38 11.772 -3.046 -9.680 1.00 0.00 H new ATOM 622 N TYR A 39 12.703 -0.637 -4.999 1.00 0.00 N ATOM 623 CA TYR A 39 12.395 0.415 -4.037 1.00 0.00 C ATOM 624 C TYR A 39 12.240 1.763 -4.735 1.00 0.00 C ATOM 625 O TYR A 39 11.399 2.578 -4.355 1.00 0.00 O ATOM 626 CB TYR A 39 13.492 0.502 -2.974 1.00 0.00 C ATOM 627 CG TYR A 39 13.052 1.198 -1.706 1.00 0.00 C ATOM 628 CD1 TYR A 39 12.118 0.615 -0.858 1.00 0.00 C ATOM 629 CD2 TYR A 39 13.570 2.439 -1.356 1.00 0.00 C ATOM 630 CE1 TYR A 39 11.713 1.248 0.301 1.00 0.00 C ATOM 631 CE2 TYR A 39 13.173 3.078 -0.198 1.00 0.00 C ATOM 632 CZ TYR A 39 12.244 2.479 0.627 1.00 0.00 C ATOM 633 OH TYR A 39 11.844 3.113 1.781 1.00 0.00 O ATOM 0 H TYR A 39 13.692 -0.882 -5.054 1.00 0.00 H new ATOM 0 HA TYR A 39 11.450 0.165 -3.554 1.00 0.00 H new ATOM 0 HB2 TYR A 39 13.828 -0.505 -2.728 1.00 0.00 H new ATOM 0 HB3 TYR A 39 14.349 1.031 -3.391 1.00 0.00 H new ATOM 0 HD1 TYR A 39 11.702 -0.349 -1.109 1.00 0.00 H new ATOM 0 HD2 TYR A 39 14.296 2.912 -2.001 1.00 0.00 H new ATOM 0 HE1 TYR A 39 10.985 0.782 0.948 1.00 0.00 H new ATOM 0 HE2 TYR A 39 13.588 4.041 0.060 1.00 0.00 H new ATOM 0 HH TYR A 39 12.313 3.969 1.863 1.00 0.00 H new ATOM 643 N ASP A 40 13.056 1.989 -5.758 1.00 0.00 N ATOM 644 CA ASP A 40 13.010 3.237 -6.511 1.00 0.00 C ATOM 645 C ASP A 40 11.765 3.295 -7.391 1.00 0.00 C ATOM 646 O ASP A 40 11.456 4.332 -7.976 1.00 0.00 O ATOM 647 CB ASP A 40 14.266 3.384 -7.373 1.00 0.00 C ATOM 648 CG ASP A 40 15.540 3.157 -6.583 1.00 0.00 C ATOM 649 OD1 ASP A 40 15.522 3.378 -5.354 1.00 0.00 O ATOM 650 OD2 ASP A 40 16.554 2.759 -7.193 1.00 0.00 O ATOM 0 H ASP A 40 13.757 1.325 -6.085 1.00 0.00 H new ATOM 0 HA ASP A 40 12.969 4.061 -5.799 1.00 0.00 H new ATOM 0 HB2 ASP A 40 14.222 2.673 -8.198 1.00 0.00 H new ATOM 0 HB3 ASP A 40 14.287 4.381 -7.812 1.00 0.00 H new ATOM 655 N GLN A 41 11.057 2.174 -7.480 1.00 0.00 N ATOM 656 CA GLN A 41 9.847 2.097 -8.290 1.00 0.00 C ATOM 657 C GLN A 41 8.601 2.248 -7.423 1.00 0.00 C ATOM 658 O GLN A 41 7.514 2.532 -7.925 1.00 0.00 O ATOM 659 CB GLN A 41 9.798 0.769 -9.047 1.00 0.00 C ATOM 660 CG GLN A 41 10.482 0.817 -10.404 1.00 0.00 C ATOM 661 CD GLN A 41 9.975 -0.252 -11.351 1.00 0.00 C ATOM 662 OE1 GLN A 41 8.791 -0.290 -11.687 1.00 0.00 O ATOM 663 NE2 GLN A 41 10.871 -1.130 -11.788 1.00 0.00 N ATOM 0 H GLN A 41 11.300 1.307 -7.001 1.00 0.00 H new ATOM 0 HA GLN A 41 9.869 2.916 -9.009 1.00 0.00 H new ATOM 0 HB2 GLN A 41 10.269 -0.004 -8.439 1.00 0.00 H new ATOM 0 HB3 GLN A 41 8.757 0.477 -9.184 1.00 0.00 H new ATOM 0 HG2 GLN A 41 10.324 1.798 -10.852 1.00 0.00 H new ATOM 0 HG3 GLN A 41 11.557 0.697 -10.269 1.00 0.00 H new ATOM 0 HE21 GLN A 41 11.842 -1.062 -11.484 1.00 0.00 H new ATOM 0 HE22 GLN A 41 10.588 -1.872 -12.427 1.00 0.00 H new ATOM 672 N ALA A 42 8.767 2.054 -6.118 1.00 0.00 N ATOM 673 CA ALA A 42 7.656 2.170 -5.181 1.00 0.00 C ATOM 674 C ALA A 42 6.782 3.374 -5.514 1.00 0.00 C ATOM 675 O ALA A 42 7.270 4.391 -6.007 1.00 0.00 O ATOM 676 CB ALA A 42 8.177 2.271 -3.755 1.00 0.00 C ATOM 0 H ALA A 42 9.660 1.816 -5.686 1.00 0.00 H new ATOM 0 HA ALA A 42 7.043 1.273 -5.269 1.00 0.00 H new ATOM 0 HB1 ALA A 42 7.337 2.357 -3.066 1.00 0.00 H new ATOM 0 HB2 ALA A 42 8.754 1.378 -3.514 1.00 0.00 H new ATOM 0 HB3 ALA A 42 8.814 3.150 -3.662 1.00 0.00 H new ATOM 682 N SER A 43 5.487 3.252 -5.241 1.00 0.00 N ATOM 683 CA SER A 43 4.543 4.330 -5.515 1.00 0.00 C ATOM 684 C SER A 43 3.642 4.582 -4.310 1.00 0.00 C ATOM 685 O SER A 43 3.352 3.670 -3.535 1.00 0.00 O ATOM 686 CB SER A 43 3.691 3.991 -6.740 1.00 0.00 C ATOM 687 OG SER A 43 3.253 5.167 -7.398 1.00 0.00 O ATOM 0 H SER A 43 5.067 2.418 -4.830 1.00 0.00 H new ATOM 0 HA SER A 43 5.113 5.237 -5.717 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.270 3.378 -7.431 1.00 0.00 H new ATOM 0 HB3 SER A 43 2.828 3.399 -6.434 1.00 0.00 H new ATOM 0 HG SER A 43 2.712 4.923 -8.178 1.00 0.00 H new ATOM 693 N TRP A 44 3.202 5.827 -4.159 1.00 0.00 N ATOM 694 CA TRP A 44 2.334 6.201 -3.048 1.00 0.00 C ATOM 695 C TRP A 44 0.883 5.844 -3.348 1.00 0.00 C ATOM 696 O TRP A 44 0.298 6.342 -4.309 1.00 0.00 O ATOM 697 CB TRP A 44 2.456 7.698 -2.761 1.00 0.00 C ATOM 698 CG TRP A 44 3.545 8.030 -1.787 1.00 0.00 C ATOM 699 CD1 TRP A 44 4.765 8.572 -2.075 1.00 0.00 C ATOM 700 CD2 TRP A 44 3.513 7.839 -0.368 1.00 0.00 C ATOM 701 NE1 TRP A 44 5.494 8.730 -0.920 1.00 0.00 N ATOM 702 CE2 TRP A 44 4.748 8.288 0.140 1.00 0.00 C ATOM 703 CE3 TRP A 44 2.562 7.335 0.522 1.00 0.00 C ATOM 704 CZ2 TRP A 44 5.053 8.246 1.498 1.00 0.00 C ATOM 705 CZ3 TRP A 44 2.866 7.293 1.870 1.00 0.00 C ATOM 706 CH2 TRP A 44 4.103 7.747 2.347 1.00 0.00 C ATOM 0 H TRP A 44 3.432 6.594 -4.791 1.00 0.00 H new ATOM 0 HA TRP A 44 2.651 5.643 -2.167 1.00 0.00 H new ATOM 0 HB2 TRP A 44 2.642 8.226 -3.696 1.00 0.00 H new ATOM 0 HB3 TRP A 44 1.506 8.064 -2.372 1.00 0.00 H new ATOM 0 HD1 TRP A 44 5.107 8.837 -3.064 1.00 0.00 H new ATOM 0 HE1 TRP A 44 6.437 9.114 -0.862 1.00 0.00 H new ATOM 0 HE3 TRP A 44 1.606 6.984 0.163 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 6.006 8.595 1.868 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 2.138 6.904 2.567 1.00 0.00 H new ATOM 0 HH2 TRP A 44 4.311 7.702 3.406 1.00 0.00 H new ATOM 717 N GLU A 45 0.306 4.979 -2.518 1.00 0.00 N ATOM 718 CA GLU A 45 -1.078 4.557 -2.697 1.00 0.00 C ATOM 719 C GLU A 45 -1.925 4.944 -1.488 1.00 0.00 C ATOM 720 O GLU A 45 -1.648 4.528 -0.363 1.00 0.00 O ATOM 721 CB GLU A 45 -1.148 3.044 -2.919 1.00 0.00 C ATOM 722 CG GLU A 45 -0.309 2.562 -4.090 1.00 0.00 C ATOM 723 CD GLU A 45 -0.812 3.083 -5.422 1.00 0.00 C ATOM 724 OE1 GLU A 45 -2.044 3.203 -5.586 1.00 0.00 O ATOM 725 OE2 GLU A 45 0.028 3.370 -6.301 1.00 0.00 O ATOM 0 H GLU A 45 0.776 4.558 -1.716 1.00 0.00 H new ATOM 0 HA GLU A 45 -1.476 5.065 -3.576 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -0.817 2.537 -2.013 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -2.186 2.757 -3.084 1.00 0.00 H new ATOM 0 HG2 GLU A 45 0.724 2.879 -3.947 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -0.308 1.472 -4.107 1.00 0.00 H new ATOM 732 N SER A 46 -2.959 5.744 -1.730 1.00 0.00 N ATOM 733 CA SER A 46 -3.845 6.192 -0.662 1.00 0.00 C ATOM 734 C SER A 46 -4.394 5.004 0.122 1.00 0.00 C ATOM 735 O SER A 46 -4.196 3.851 -0.259 1.00 0.00 O ATOM 736 CB SER A 46 -4.998 7.015 -1.238 1.00 0.00 C ATOM 737 OG SER A 46 -4.608 7.674 -2.431 1.00 0.00 O ATOM 0 H SER A 46 -3.204 6.095 -2.656 1.00 0.00 H new ATOM 0 HA SER A 46 -3.267 6.818 0.018 1.00 0.00 H new ATOM 0 HB2 SER A 46 -5.848 6.364 -1.440 1.00 0.00 H new ATOM 0 HB3 SER A 46 -5.327 7.750 -0.503 1.00 0.00 H new ATOM 0 HG SER A 46 -5.363 8.192 -2.780 1.00 0.00 H new ATOM 743 N GLU A 47 -5.086 5.296 1.220 1.00 0.00 N ATOM 744 CA GLU A 47 -5.663 4.252 2.058 1.00 0.00 C ATOM 745 C GLU A 47 -7.022 3.812 1.520 1.00 0.00 C ATOM 746 O GLU A 47 -7.815 3.198 2.235 1.00 0.00 O ATOM 747 CB GLU A 47 -5.808 4.746 3.499 1.00 0.00 C ATOM 748 CG GLU A 47 -6.921 5.764 3.684 1.00 0.00 C ATOM 749 CD GLU A 47 -7.495 5.752 5.088 1.00 0.00 C ATOM 750 OE1 GLU A 47 -7.648 4.651 5.658 1.00 0.00 O ATOM 751 OE2 GLU A 47 -7.791 6.844 5.616 1.00 0.00 O ATOM 0 H GLU A 47 -5.260 6.246 1.549 1.00 0.00 H new ATOM 0 HA GLU A 47 -4.990 3.395 2.042 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -5.996 3.892 4.150 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.865 5.189 3.819 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -6.538 6.760 3.460 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -7.717 5.560 2.968 1.00 0.00 H new ATOM 758 N ASP A 48 -7.283 4.131 0.258 1.00 0.00 N ATOM 759 CA ASP A 48 -8.545 3.769 -0.377 1.00 0.00 C ATOM 760 C ASP A 48 -8.333 2.682 -1.427 1.00 0.00 C ATOM 761 O ASP A 48 -9.276 2.000 -1.828 1.00 0.00 O ATOM 762 CB ASP A 48 -9.188 4.998 -1.021 1.00 0.00 C ATOM 763 CG ASP A 48 -10.516 4.680 -1.680 1.00 0.00 C ATOM 764 OD1 ASP A 48 -11.433 4.211 -0.973 1.00 0.00 O ATOM 765 OD2 ASP A 48 -10.638 4.899 -2.903 1.00 0.00 O ATOM 0 H ASP A 48 -6.638 4.640 -0.346 1.00 0.00 H new ATOM 0 HA ASP A 48 -9.212 3.381 0.393 1.00 0.00 H new ATOM 0 HB2 ASP A 48 -9.337 5.766 -0.262 1.00 0.00 H new ATOM 0 HB3 ASP A 48 -8.507 5.413 -1.764 1.00 0.00 H new ATOM 770 N VAL A 49 -7.089 2.528 -1.869 1.00 0.00 N ATOM 771 CA VAL A 49 -6.753 1.525 -2.872 1.00 0.00 C ATOM 772 C VAL A 49 -7.085 0.121 -2.378 1.00 0.00 C ATOM 773 O VAL A 49 -6.902 -0.193 -1.202 1.00 0.00 O ATOM 774 CB VAL A 49 -5.261 1.585 -3.249 1.00 0.00 C ATOM 775 CG1 VAL A 49 -4.977 2.807 -4.110 1.00 0.00 C ATOM 776 CG2 VAL A 49 -4.396 1.592 -1.997 1.00 0.00 C ATOM 0 H VAL A 49 -6.297 3.085 -1.548 1.00 0.00 H new ATOM 0 HA VAL A 49 -7.352 1.748 -3.755 1.00 0.00 H new ATOM 0 HB VAL A 49 -5.014 0.696 -3.829 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -3.918 2.833 -4.367 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -5.571 2.755 -5.023 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -5.239 3.710 -3.558 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.345 1.635 -2.281 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -4.643 2.462 -1.389 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -4.580 0.684 -1.423 1.00 0.00 H new ATOM 786 N GLU A 50 -7.573 -0.720 -3.284 1.00 0.00 N ATOM 787 CA GLU A 50 -7.931 -2.091 -2.940 1.00 0.00 C ATOM 788 C GLU A 50 -6.845 -3.065 -3.388 1.00 0.00 C ATOM 789 O GLU A 50 -6.695 -3.338 -4.580 1.00 0.00 O ATOM 790 CB GLU A 50 -9.268 -2.469 -3.580 1.00 0.00 C ATOM 791 CG GLU A 50 -9.235 -2.473 -5.099 1.00 0.00 C ATOM 792 CD GLU A 50 -10.622 -2.444 -5.713 1.00 0.00 C ATOM 793 OE1 GLU A 50 -11.283 -3.503 -5.737 1.00 0.00 O ATOM 794 OE2 GLU A 50 -11.046 -1.361 -6.168 1.00 0.00 O ATOM 0 H GLU A 50 -7.730 -0.476 -4.262 1.00 0.00 H new ATOM 0 HA GLU A 50 -8.026 -2.154 -1.856 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -9.563 -3.458 -3.229 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.033 -1.770 -3.243 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -8.669 -1.610 -5.449 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -8.707 -3.362 -5.445 1.00 0.00 H new ATOM 801 N ILE A 51 -6.091 -3.586 -2.426 1.00 0.00 N ATOM 802 CA ILE A 51 -5.021 -4.530 -2.721 1.00 0.00 C ATOM 803 C ILE A 51 -5.104 -5.755 -1.817 1.00 0.00 C ATOM 804 O ILE A 51 -5.628 -5.684 -0.706 1.00 0.00 O ATOM 805 CB ILE A 51 -3.635 -3.878 -2.557 1.00 0.00 C ATOM 806 CG1 ILE A 51 -3.586 -2.540 -3.297 1.00 0.00 C ATOM 807 CG2 ILE A 51 -2.547 -4.812 -3.067 1.00 0.00 C ATOM 808 CD1 ILE A 51 -2.632 -1.542 -2.678 1.00 0.00 C ATOM 0 H ILE A 51 -6.202 -3.370 -1.435 1.00 0.00 H new ATOM 0 HA ILE A 51 -5.149 -4.838 -3.759 1.00 0.00 H new ATOM 0 HB ILE A 51 -3.460 -3.692 -1.497 1.00 0.00 H new ATOM 0 HG12 ILE A 51 -3.293 -2.717 -4.332 1.00 0.00 H new ATOM 0 HG13 ILE A 51 -4.587 -2.109 -3.318 1.00 0.00 H new ATOM 0 HG21 ILE A 51 -1.573 -4.338 -2.945 1.00 0.00 H new ATOM 0 HG22 ILE A 51 -2.571 -5.743 -2.500 1.00 0.00 H new ATOM 0 HG23 ILE A 51 -2.716 -5.026 -4.122 1.00 0.00 H new ATOM 0 HD11 ILE A 51 -2.649 -0.617 -3.254 1.00 0.00 H new ATOM 0 HD12 ILE A 51 -2.936 -1.336 -1.652 1.00 0.00 H new ATOM 0 HD13 ILE A 51 -1.623 -1.953 -2.681 1.00 0.00 H new ATOM 820 N GLN A 52 -4.581 -6.877 -2.302 1.00 0.00 N ATOM 821 CA GLN A 52 -4.595 -8.119 -1.537 1.00 0.00 C ATOM 822 C GLN A 52 -4.050 -7.897 -0.130 1.00 0.00 C ATOM 823 O GLN A 52 -2.966 -7.342 0.046 1.00 0.00 O ATOM 824 CB GLN A 52 -3.774 -9.192 -2.252 1.00 0.00 C ATOM 825 CG GLN A 52 -4.254 -10.609 -1.979 1.00 0.00 C ATOM 826 CD GLN A 52 -5.520 -10.952 -2.738 1.00 0.00 C ATOM 827 OE1 GLN A 52 -6.490 -10.193 -2.726 1.00 0.00 O ATOM 828 NE2 GLN A 52 -5.518 -12.100 -3.405 1.00 0.00 N ATOM 0 H GLN A 52 -4.143 -6.952 -3.220 1.00 0.00 H new ATOM 0 HA GLN A 52 -5.628 -8.456 -1.457 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -3.806 -9.007 -3.326 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -2.732 -9.105 -1.945 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -3.469 -11.314 -2.253 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -4.432 -10.729 -0.910 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -4.692 -12.699 -3.388 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.342 -12.383 -3.935 1.00 0.00 H new ATOM 837 N ASP A 53 -4.809 -8.335 0.869 1.00 0.00 N ATOM 838 CA ASP A 53 -4.402 -8.185 2.261 1.00 0.00 C ATOM 839 C ASP A 53 -3.854 -6.785 2.519 1.00 0.00 C ATOM 840 O ASP A 53 -2.876 -6.615 3.248 1.00 0.00 O ATOM 841 CB ASP A 53 -3.349 -9.234 2.622 1.00 0.00 C ATOM 842 CG ASP A 53 -3.839 -10.650 2.392 1.00 0.00 C ATOM 843 OD1 ASP A 53 -3.981 -11.044 1.216 1.00 0.00 O ATOM 844 OD2 ASP A 53 -4.081 -11.363 3.388 1.00 0.00 O ATOM 0 H ASP A 53 -5.709 -8.797 0.740 1.00 0.00 H new ATOM 0 HA ASP A 53 -5.280 -8.333 2.889 1.00 0.00 H new ATOM 0 HB2 ASP A 53 -2.451 -9.062 2.028 1.00 0.00 H new ATOM 0 HB3 ASP A 53 -3.067 -9.116 3.668 1.00 0.00 H new ATOM 849 N TYR A 54 -4.489 -5.786 1.916 1.00 0.00 N ATOM 850 CA TYR A 54 -4.063 -4.401 2.078 1.00 0.00 C ATOM 851 C TYR A 54 -4.318 -3.916 3.502 1.00 0.00 C ATOM 852 O TYR A 54 -3.418 -3.400 4.165 1.00 0.00 O ATOM 853 CB TYR A 54 -4.794 -3.501 1.081 1.00 0.00 C ATOM 854 CG TYR A 54 -4.314 -2.067 1.095 1.00 0.00 C ATOM 855 CD1 TYR A 54 -2.972 -1.764 1.289 1.00 0.00 C ATOM 856 CD2 TYR A 54 -5.203 -1.015 0.914 1.00 0.00 C ATOM 857 CE1 TYR A 54 -2.530 -0.456 1.304 1.00 0.00 C ATOM 858 CE2 TYR A 54 -4.770 0.297 0.925 1.00 0.00 C ATOM 859 CZ TYR A 54 -3.432 0.571 1.121 1.00 0.00 C ATOM 860 OH TYR A 54 -2.995 1.876 1.133 1.00 0.00 O ATOM 0 H TYR A 54 -5.301 -5.910 1.311 1.00 0.00 H new ATOM 0 HA TYR A 54 -2.992 -4.351 1.883 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -4.669 -3.908 0.077 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -5.861 -3.520 1.302 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.262 -2.566 1.431 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -6.251 -1.226 0.762 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -1.483 -0.238 1.458 1.00 0.00 H new ATOM 0 HE2 TYR A 54 -5.474 1.103 0.781 1.00 0.00 H new ATOM 0 HH TYR A 54 -3.446 2.378 0.422 1.00 0.00 H new ATOM 870 N ASP A 55 -5.551 -4.084 3.965 1.00 0.00 N ATOM 871 CA ASP A 55 -5.927 -3.666 5.310 1.00 0.00 C ATOM 872 C ASP A 55 -5.013 -4.302 6.353 1.00 0.00 C ATOM 873 O ASP A 55 -4.651 -3.669 7.346 1.00 0.00 O ATOM 874 CB ASP A 55 -7.383 -4.038 5.596 1.00 0.00 C ATOM 875 CG ASP A 55 -8.345 -3.411 4.606 1.00 0.00 C ATOM 876 OD1 ASP A 55 -8.552 -4.000 3.525 1.00 0.00 O ATOM 877 OD2 ASP A 55 -8.892 -2.331 4.914 1.00 0.00 O ATOM 0 H ASP A 55 -6.308 -4.507 3.428 1.00 0.00 H new ATOM 0 HA ASP A 55 -5.819 -2.583 5.370 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -7.491 -5.122 5.566 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -7.645 -3.719 6.605 1.00 0.00 H new ATOM 882 N LEU A 56 -4.643 -5.557 6.121 1.00 0.00 N ATOM 883 CA LEU A 56 -3.771 -6.280 7.040 1.00 0.00 C ATOM 884 C LEU A 56 -2.465 -5.523 7.261 1.00 0.00 C ATOM 885 O LEU A 56 -2.096 -5.220 8.396 1.00 0.00 O ATOM 886 CB LEU A 56 -3.478 -7.681 6.500 1.00 0.00 C ATOM 887 CG LEU A 56 -4.652 -8.660 6.500 1.00 0.00 C ATOM 888 CD1 LEU A 56 -4.159 -10.085 6.306 1.00 0.00 C ATOM 889 CD2 LEU A 56 -5.446 -8.540 7.793 1.00 0.00 C ATOM 0 H LEU A 56 -4.933 -6.095 5.304 1.00 0.00 H new ATOM 0 HA LEU A 56 -4.285 -6.367 7.997 1.00 0.00 H new ATOM 0 HB2 LEU A 56 -3.111 -7.585 5.478 1.00 0.00 H new ATOM 0 HB3 LEU A 56 -2.670 -8.114 7.090 1.00 0.00 H new ATOM 0 HG LEU A 56 -5.310 -8.409 5.668 1.00 0.00 H new ATOM 0 HD11 LEU A 56 -5.009 -10.768 6.309 1.00 0.00 H new ATOM 0 HD12 LEU A 56 -3.635 -10.162 5.353 1.00 0.00 H new ATOM 0 HD13 LEU A 56 -3.479 -10.348 7.117 1.00 0.00 H new ATOM 0 HD21 LEU A 56 -6.278 -9.244 7.776 1.00 0.00 H new ATOM 0 HD22 LEU A 56 -4.798 -8.765 8.640 1.00 0.00 H new ATOM 0 HD23 LEU A 56 -5.832 -7.525 7.890 1.00 0.00 H new ATOM 901 N PHE A 57 -1.771 -5.220 6.169 1.00 0.00 N ATOM 902 CA PHE A 57 -0.507 -4.498 6.243 1.00 0.00 C ATOM 903 C PHE A 57 -0.659 -3.216 7.057 1.00 0.00 C ATOM 904 O PHE A 57 0.016 -3.025 8.069 1.00 0.00 O ATOM 905 CB PHE A 57 -0.002 -4.166 4.837 1.00 0.00 C ATOM 906 CG PHE A 57 0.804 -5.269 4.213 1.00 0.00 C ATOM 907 CD1 PHE A 57 0.212 -6.479 3.890 1.00 0.00 C ATOM 908 CD2 PHE A 57 2.154 -5.096 3.951 1.00 0.00 C ATOM 909 CE1 PHE A 57 0.951 -7.496 3.315 1.00 0.00 C ATOM 910 CE2 PHE A 57 2.897 -6.109 3.377 1.00 0.00 C ATOM 911 CZ PHE A 57 2.296 -7.311 3.059 1.00 0.00 C ATOM 0 H PHE A 57 -2.063 -5.463 5.222 1.00 0.00 H new ATOM 0 HA PHE A 57 0.220 -5.139 6.741 1.00 0.00 H new ATOM 0 HB2 PHE A 57 -0.855 -3.943 4.196 1.00 0.00 H new ATOM 0 HB3 PHE A 57 0.607 -3.263 4.882 1.00 0.00 H new ATOM 0 HD1 PHE A 57 -0.839 -6.630 4.090 1.00 0.00 H new ATOM 0 HD2 PHE A 57 2.630 -4.159 4.198 1.00 0.00 H new ATOM 0 HE1 PHE A 57 0.477 -8.434 3.066 1.00 0.00 H new ATOM 0 HE2 PHE A 57 3.948 -5.961 3.177 1.00 0.00 H new ATOM 0 HZ PHE A 57 2.876 -8.104 2.611 1.00 0.00 H new ATOM 921 N LYS A 58 -1.551 -2.340 6.608 1.00 0.00 N ATOM 922 CA LYS A 58 -1.795 -1.076 7.293 1.00 0.00 C ATOM 923 C LYS A 58 -2.079 -1.306 8.774 1.00 0.00 C ATOM 924 O LYS A 58 -1.564 -0.589 9.631 1.00 0.00 O ATOM 925 CB LYS A 58 -2.970 -0.340 6.645 1.00 0.00 C ATOM 926 CG LYS A 58 -2.821 -0.158 5.144 1.00 0.00 C ATOM 927 CD LYS A 58 -4.167 -0.202 4.441 1.00 0.00 C ATOM 928 CE LYS A 58 -4.836 1.163 4.431 1.00 0.00 C ATOM 929 NZ LYS A 58 -5.216 1.605 5.802 1.00 0.00 N ATOM 0 H LYS A 58 -2.118 -2.482 5.772 1.00 0.00 H new ATOM 0 HA LYS A 58 -0.898 -0.464 7.204 1.00 0.00 H new ATOM 0 HB2 LYS A 58 -3.889 -0.891 6.846 1.00 0.00 H new ATOM 0 HB3 LYS A 58 -3.077 0.639 7.112 1.00 0.00 H new ATOM 0 HG2 LYS A 58 -2.333 0.795 4.939 1.00 0.00 H new ATOM 0 HG3 LYS A 58 -2.175 -0.939 4.744 1.00 0.00 H new ATOM 0 HD2 LYS A 58 -4.032 -0.550 3.417 1.00 0.00 H new ATOM 0 HD3 LYS A 58 -4.816 -0.922 4.940 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -4.161 1.895 3.988 1.00 0.00 H new ATOM 0 HE3 LYS A 58 -5.725 1.127 3.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -6.139 2.084 5.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -5.278 0.777 6.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -4.497 2.263 6.166 1.00 0.00 H new ATOM 943 N GLN A 59 -2.900 -2.310 9.065 1.00 0.00 N ATOM 944 CA GLN A 59 -3.252 -2.633 10.443 1.00 0.00 C ATOM 945 C GLN A 59 -2.026 -3.099 11.222 1.00 0.00 C ATOM 946 O GLN A 59 -1.938 -2.904 12.434 1.00 0.00 O ATOM 947 CB GLN A 59 -4.333 -3.714 10.475 1.00 0.00 C ATOM 948 CG GLN A 59 -4.697 -4.169 11.879 1.00 0.00 C ATOM 949 CD GLN A 59 -6.128 -4.658 11.982 1.00 0.00 C ATOM 950 OE1 GLN A 59 -6.853 -4.706 10.987 1.00 0.00 O ATOM 951 NE2 GLN A 59 -6.544 -5.025 13.188 1.00 0.00 N ATOM 0 H GLN A 59 -3.333 -2.913 8.366 1.00 0.00 H new ATOM 0 HA GLN A 59 -3.638 -1.730 10.915 1.00 0.00 H new ATOM 0 HB2 GLN A 59 -5.228 -3.336 9.981 1.00 0.00 H new ATOM 0 HB3 GLN A 59 -3.991 -4.575 9.900 1.00 0.00 H new ATOM 0 HG2 GLN A 59 -4.021 -4.968 12.184 1.00 0.00 H new ATOM 0 HG3 GLN A 59 -4.549 -3.343 12.574 1.00 0.00 H new ATOM 0 HE21 GLN A 59 -5.910 -4.969 13.985 1.00 0.00 H new ATOM 0 HE22 GLN A 59 -7.498 -5.363 13.318 1.00 0.00 H new ATOM 960 N SER A 60 -1.082 -3.716 10.518 1.00 0.00 N ATOM 961 CA SER A 60 0.137 -4.213 11.144 1.00 0.00 C ATOM 962 C SER A 60 1.096 -3.068 11.452 1.00 0.00 C ATOM 963 O SER A 60 1.347 -2.749 12.615 1.00 0.00 O ATOM 964 CB SER A 60 0.821 -5.237 10.236 1.00 0.00 C ATOM 965 OG SER A 60 2.140 -5.508 10.676 1.00 0.00 O ATOM 0 H SER A 60 -1.138 -3.883 9.513 1.00 0.00 H new ATOM 0 HA SER A 60 -0.137 -4.696 12.082 1.00 0.00 H new ATOM 0 HB2 SER A 60 0.242 -6.160 10.223 1.00 0.00 H new ATOM 0 HB3 SER A 60 0.845 -4.862 9.213 1.00 0.00 H new ATOM 0 HG SER A 60 2.555 -6.166 10.080 1.00 0.00 H new ATOM 971 N TYR A 61 1.629 -2.453 10.402 1.00 0.00 N ATOM 972 CA TYR A 61 2.563 -1.344 10.559 1.00 0.00 C ATOM 973 C TYR A 61 2.135 -0.429 11.702 1.00 0.00 C ATOM 974 O TYR A 61 2.963 0.020 12.496 1.00 0.00 O ATOM 975 CB TYR A 61 2.659 -0.543 9.259 1.00 0.00 C ATOM 976 CG TYR A 61 3.505 0.704 9.378 1.00 0.00 C ATOM 977 CD1 TYR A 61 4.892 0.626 9.417 1.00 0.00 C ATOM 978 CD2 TYR A 61 2.917 1.961 9.449 1.00 0.00 C ATOM 979 CE1 TYR A 61 5.668 1.763 9.526 1.00 0.00 C ATOM 980 CE2 TYR A 61 3.686 3.104 9.557 1.00 0.00 C ATOM 981 CZ TYR A 61 5.061 3.000 9.596 1.00 0.00 C ATOM 982 OH TYR A 61 5.831 4.135 9.703 1.00 0.00 O ATOM 0 H TYR A 61 1.430 -2.703 9.433 1.00 0.00 H new ATOM 0 HA TYR A 61 3.543 -1.758 10.796 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.074 -1.181 8.479 1.00 0.00 H new ATOM 0 HB3 TYR A 61 1.655 -0.262 8.940 1.00 0.00 H new ATOM 0 HD1 TYR A 61 5.371 -0.340 9.361 1.00 0.00 H new ATOM 0 HD2 TYR A 61 1.841 2.046 9.419 1.00 0.00 H new ATOM 0 HE1 TYR A 61 6.745 1.684 9.556 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.213 4.073 9.611 1.00 0.00 H new ATOM 0 HH TYR A 61 5.249 4.923 9.740 1.00 0.00 H new ATOM 992 N TRP A 62 0.837 -0.157 11.780 1.00 0.00 N ATOM 993 CA TRP A 62 0.298 0.704 12.826 1.00 0.00 C ATOM 994 C TRP A 62 0.633 0.156 14.209 1.00 0.00 C ATOM 995 O TRP A 62 1.246 0.841 15.027 1.00 0.00 O ATOM 996 CB TRP A 62 -1.217 0.841 12.672 1.00 0.00 C ATOM 997 CG TRP A 62 -1.622 1.910 11.703 1.00 0.00 C ATOM 998 CD1 TRP A 62 -2.498 1.785 10.663 1.00 0.00 C ATOM 999 CD2 TRP A 62 -1.164 3.267 11.684 1.00 0.00 C ATOM 1000 NE1 TRP A 62 -2.612 2.982 9.998 1.00 0.00 N ATOM 1001 CE2 TRP A 62 -1.804 3.907 10.605 1.00 0.00 C ATOM 1002 CE3 TRP A 62 -0.277 4.003 12.474 1.00 0.00 C ATOM 1003 CZ2 TRP A 62 -1.583 5.247 10.298 1.00 0.00 C ATOM 1004 CZ3 TRP A 62 -0.058 5.333 12.167 1.00 0.00 C ATOM 1005 CH2 TRP A 62 -0.710 5.944 11.088 1.00 0.00 C ATOM 0 H TRP A 62 0.139 -0.520 11.131 1.00 0.00 H new ATOM 0 HA TRP A 62 0.757 1.687 12.724 1.00 0.00 H new ATOM 0 HB2 TRP A 62 -1.629 -0.113 12.343 1.00 0.00 H new ATOM 0 HB3 TRP A 62 -1.656 1.058 13.646 1.00 0.00 H new ATOM 0 HD1 TRP A 62 -3.024 0.879 10.402 1.00 0.00 H new ATOM 0 HE1 TRP A 62 -3.203 3.154 9.184 1.00 0.00 H new ATOM 0 HE3 TRP A 62 0.228 3.541 13.309 1.00 0.00 H new ATOM 0 HZ2 TRP A 62 -2.083 5.720 9.466 1.00 0.00 H new ATOM 0 HZ3 TRP A 62 0.627 5.911 12.769 1.00 0.00 H new ATOM 0 HH2 TRP A 62 -0.520 6.986 10.876 1.00 0.00 H new ATOM 1016 N ASN A 63 0.228 -1.084 14.463 1.00 0.00 N ATOM 1017 CA ASN A 63 0.486 -1.724 15.748 1.00 0.00 C ATOM 1018 C ASN A 63 1.984 -1.802 16.027 1.00 0.00 C ATOM 1019 O ASN A 63 2.441 -1.470 17.121 1.00 0.00 O ATOM 1020 CB ASN A 63 -0.122 -3.128 15.774 1.00 0.00 C ATOM 1021 CG ASN A 63 -1.613 -3.107 16.050 1.00 0.00 C ATOM 1022 OD1 ASN A 63 -2.071 -3.588 17.087 1.00 0.00 O ATOM 1023 ND2 ASN A 63 -2.379 -2.548 15.120 1.00 0.00 N ATOM 0 H ASN A 63 -0.280 -1.666 13.796 1.00 0.00 H new ATOM 0 HA ASN A 63 0.020 -1.119 16.526 1.00 0.00 H new ATOM 0 HB2 ASN A 63 0.061 -3.618 14.818 1.00 0.00 H new ATOM 0 HB3 ASN A 63 0.378 -3.723 16.538 1.00 0.00 H new ATOM 0 HD21 ASN A 63 -3.390 -2.505 15.250 1.00 0.00 H new ATOM 0 HD22 ASN A 63 -1.956 -2.162 14.276 1.00 0.00 H new ATOM 1030 N HIS A 64 2.744 -2.242 15.029 1.00 0.00 N ATOM 1031 CA HIS A 64 4.191 -2.362 15.165 1.00 0.00 C ATOM 1032 C HIS A 64 4.903 -1.260 14.387 1.00 0.00 C ATOM 1033 O HIS A 64 5.552 -0.393 14.974 1.00 0.00 O ATOM 1034 CB HIS A 64 4.659 -3.733 14.674 1.00 0.00 C ATOM 1035 CG HIS A 64 6.146 -3.844 14.536 1.00 0.00 C ATOM 1036 ND1 HIS A 64 7.028 -3.092 13.837 1.00 0.00 N flip ATOM 1037 CD2 HIS A 64 6.889 -4.823 15.160 1.00 0.00 C flip ATOM 1038 CE1 HIS A 64 8.276 -3.624 14.051 1.00 0.00 C flip ATOM 1039 NE2 HIS A 64 8.164 -4.668 14.853 1.00 0.00 N flip ATOM 0 H HIS A 64 2.382 -2.521 14.117 1.00 0.00 H new ATOM 0 HA HIS A 64 4.442 -2.257 16.221 1.00 0.00 H new ATOM 0 HB2 HIS A 64 4.309 -4.497 15.368 1.00 0.00 H new ATOM 0 HB3 HIS A 64 4.196 -3.942 13.709 1.00 0.00 H new ATOM 0 HD2 HIS A 64 6.491 -5.596 15.800 1.00 0.00 H new ATOM 0 HE1 HIS A 64 9.198 -3.250 13.632 1.00 0.00 H new ATOM 0 HE2 HIS A 64 8.932 -5.255 15.180 1.00 0.00 H new TER 1048 HIS A 64