USER MOD reduce.3.24.130724 H: found=0, std=0, add=381, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 380 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 TYR OH : rot 80:sc= 0.801 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 GLN : amide:sc= -0.0121 X(o=-0.012,f=0) USER MOD Single : A 20 ASN : amide:sc= 0.125 K(o=0.13,f=-1.1) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 ASN : amide:sc= -3.38 X(o=-3.4,f=-3.5!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 139:sc= -0.568 (180deg=-2.89!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 HIS : no HD1:sc= -0.216 X(o=-0.22,f=-0.052) USER MOD Single : A 34 SER OG : rot -58:sc= 0.105 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0194) USER MOD Single : A 44 ASN : amide:sc= -0.0213 K(o=-0.021,f=-0.71) USER MOD Single : A 46 GLN : amide:sc= -1.41 K(o=-1.4,f=-7.3!) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 52 CYS SG : rot 180:sc= 0.0177 USER MOD ----------------------------------------------------------------- ATOM 23 N LYS A 4 -10.458 6.266 2.487 1.00 14.45 N ATOM 24 CA LYS A 4 -9.388 7.018 1.844 1.00 0.12 C ATOM 25 C LYS A 4 -8.209 6.110 1.512 1.00 4.22 C ATOM 26 O LYS A 4 -7.553 5.577 2.407 1.00 64.42 O ATOM 27 CB LYS A 4 -8.926 8.163 2.749 1.00 22.00 C ATOM 28 CG LYS A 4 -7.540 8.684 2.411 1.00 64.31 C ATOM 29 CD LYS A 4 -7.464 9.176 0.976 1.00 74.12 C ATOM 30 CE LYS A 4 -6.051 9.602 0.606 1.00 13.13 C ATOM 31 NZ LYS A 4 -5.736 10.968 1.107 1.00 45.44 N ATOM 0 HA LYS A 4 -9.777 7.433 0.914 1.00 0.12 H new ATOM 0 HB2 LYS A 4 -9.641 8.983 2.677 1.00 22.00 H new ATOM 0 HB3 LYS A 4 -8.935 7.823 3.784 1.00 22.00 H new ATOM 0 HG2 LYS A 4 -7.280 9.497 3.089 1.00 64.31 H new ATOM 0 HG3 LYS A 4 -6.806 7.893 2.565 1.00 64.31 H new ATOM 0 HD2 LYS A 4 -7.795 8.386 0.302 1.00 74.12 H new ATOM 0 HD3 LYS A 4 -8.145 10.016 0.842 1.00 74.12 H new ATOM 0 HE2 LYS A 4 -5.337 8.890 1.019 1.00 13.13 H new ATOM 0 HE3 LYS A 4 -5.936 9.577 -0.478 1.00 13.13 H new ATOM 0 HZ1 LYS A 4 -4.765 11.222 0.835 1.00 45.44 H new ATOM 0 HZ2 LYS A 4 -6.402 11.652 0.693 1.00 45.44 H new ATOM 0 HZ3 LYS A 4 -5.821 10.986 2.143 1.00 45.44 H new ATOM 45 N ARG A 5 -7.943 5.941 0.221 1.00 42.23 N ATOM 46 CA ARG A 5 -6.841 5.099 -0.228 1.00 30.21 C ATOM 47 C ARG A 5 -5.857 5.897 -1.078 1.00 24.21 C ATOM 48 O ARG A 5 -6.219 6.907 -1.681 1.00 44.24 O ATOM 49 CB ARG A 5 -7.375 3.909 -1.028 1.00 40.23 C ATOM 50 CG ARG A 5 -8.271 4.309 -2.189 1.00 64.14 C ATOM 51 CD ARG A 5 -8.327 3.220 -3.250 1.00 14.31 C ATOM 52 NE ARG A 5 -9.161 2.096 -2.836 1.00 35.43 N ATOM 53 CZ ARG A 5 -10.489 2.108 -2.880 1.00 64.13 C ATOM 54 NH1 ARG A 5 -11.131 3.182 -3.319 1.00 44.32 N ATOM 55 NH2 ARG A 5 -11.177 1.045 -2.486 1.00 33.25 N ATOM 0 H ARG A 5 -8.476 6.376 -0.532 1.00 42.23 H new ATOM 0 HA ARG A 5 -6.316 4.730 0.653 1.00 30.21 H new ATOM 0 HB2 ARG A 5 -6.533 3.333 -1.412 1.00 40.23 H new ATOM 0 HB3 ARG A 5 -7.932 3.253 -0.359 1.00 40.23 H new ATOM 0 HG2 ARG A 5 -9.277 4.512 -1.821 1.00 64.14 H new ATOM 0 HG3 ARG A 5 -7.902 5.233 -2.634 1.00 64.14 H new ATOM 0 HD2 ARG A 5 -8.717 3.638 -4.178 1.00 14.31 H new ATOM 0 HD3 ARG A 5 -7.318 2.865 -3.459 1.00 14.31 H new ATOM 0 HE ARG A 5 -8.698 1.254 -2.494 1.00 35.43 H new ATOM 0 HH11 ARG A 5 -10.605 4.001 -3.624 1.00 44.32 H new ATOM 0 HH12 ARG A 5 -12.150 3.189 -3.352 1.00 44.32 H new ATOM 0 HH21 ARG A 5 -10.687 0.217 -2.149 1.00 33.25 H new ATOM 0 HH22 ARG A 5 -12.196 1.056 -2.520 1.00 33.25 H new ATOM 69 N LYS A 6 -4.611 5.436 -1.120 1.00 54.44 N ATOM 70 CA LYS A 6 -3.574 6.106 -1.897 1.00 3.24 C ATOM 71 C LYS A 6 -2.379 5.184 -2.117 1.00 20.22 C ATOM 72 O LYS A 6 -2.037 4.378 -1.252 1.00 72.32 O ATOM 73 CB LYS A 6 -3.122 7.384 -1.186 1.00 40.53 C ATOM 74 CG LYS A 6 -2.087 8.178 -1.963 1.00 63.24 C ATOM 75 CD LYS A 6 -2.262 9.673 -1.761 1.00 13.04 C ATOM 76 CE LYS A 6 -1.982 10.078 -0.322 1.00 14.11 C ATOM 77 NZ LYS A 6 -2.089 11.550 -0.129 1.00 2.43 N ATOM 0 H LYS A 6 -4.295 4.602 -0.625 1.00 54.44 H new ATOM 0 HA LYS A 6 -3.993 6.367 -2.869 1.00 3.24 H new ATOM 0 HB2 LYS A 6 -3.991 8.016 -1.005 1.00 40.53 H new ATOM 0 HB3 LYS A 6 -2.710 7.121 -0.212 1.00 40.53 H new ATOM 0 HG2 LYS A 6 -1.087 7.882 -1.646 1.00 63.24 H new ATOM 0 HG3 LYS A 6 -2.168 7.942 -3.024 1.00 63.24 H new ATOM 0 HD2 LYS A 6 -1.591 10.212 -2.429 1.00 13.04 H new ATOM 0 HD3 LYS A 6 -3.278 9.961 -2.030 1.00 13.04 H new ATOM 0 HE2 LYS A 6 -2.685 9.573 0.341 1.00 14.11 H new ATOM 0 HE3 LYS A 6 -0.983 9.746 -0.039 1.00 14.11 H new ATOM 0 HZ1 LYS A 6 -1.891 11.785 0.865 1.00 2.43 H new ATOM 0 HZ2 LYS A 6 -1.401 12.031 -0.742 1.00 2.43 H new ATOM 0 HZ3 LYS A 6 -3.050 11.863 -0.374 1.00 2.43 H new ATOM 91 N VAL A 7 -1.747 5.310 -3.279 1.00 25.11 N ATOM 92 CA VAL A 7 -0.587 4.490 -3.611 1.00 31.10 C ATOM 93 C VAL A 7 0.709 5.275 -3.441 1.00 14.11 C ATOM 94 O VAL A 7 0.828 6.405 -3.915 1.00 2.25 O ATOM 95 CB VAL A 7 -0.669 3.962 -5.056 1.00 31.30 C ATOM 96 CG1 VAL A 7 -0.824 5.114 -6.037 1.00 72.13 C ATOM 97 CG2 VAL A 7 0.559 3.128 -5.388 1.00 52.13 C ATOM 0 H VAL A 7 -2.018 5.972 -4.006 1.00 25.11 H new ATOM 0 HA VAL A 7 -0.589 3.645 -2.922 1.00 31.10 H new ATOM 0 HB VAL A 7 -1.548 3.323 -5.143 1.00 31.30 H new ATOM 0 HG11 VAL A 7 -0.880 4.722 -7.053 1.00 72.13 H new ATOM 0 HG12 VAL A 7 -1.737 5.665 -5.810 1.00 72.13 H new ATOM 0 HG13 VAL A 7 0.034 5.782 -5.953 1.00 72.13 H new ATOM 0 HG21 VAL A 7 0.485 2.763 -6.412 1.00 52.13 H new ATOM 0 HG22 VAL A 7 1.454 3.742 -5.285 1.00 52.13 H new ATOM 0 HG23 VAL A 7 0.619 2.281 -4.704 1.00 52.13 H new ATOM 107 N TYR A 8 1.676 4.669 -2.763 1.00 61.34 N ATOM 108 CA TYR A 8 2.964 5.312 -2.529 1.00 35.42 C ATOM 109 C TYR A 8 4.013 4.803 -3.513 1.00 5.23 C ATOM 110 O TYR A 8 4.801 3.914 -3.191 1.00 65.15 O ATOM 111 CB TYR A 8 3.430 5.060 -1.094 1.00 71.23 C ATOM 112 CG TYR A 8 4.223 6.204 -0.505 1.00 43.34 C ATOM 113 CD1 TYR A 8 3.671 7.474 -0.390 1.00 73.50 C ATOM 114 CD2 TYR A 8 5.528 6.016 -0.065 1.00 1.42 C ATOM 115 CE1 TYR A 8 4.392 8.521 0.145 1.00 2.52 C ATOM 116 CE2 TYR A 8 6.258 7.058 0.474 1.00 13.31 C ATOM 117 CZ TYR A 8 5.686 8.309 0.576 1.00 15.41 C ATOM 118 OH TYR A 8 6.408 9.350 1.112 1.00 1.42 O ATOM 0 H TYR A 8 1.593 3.733 -2.365 1.00 61.34 H new ATOM 0 HA TYR A 8 2.839 6.384 -2.681 1.00 35.42 H new ATOM 0 HB2 TYR A 8 2.559 4.871 -0.466 1.00 71.23 H new ATOM 0 HB3 TYR A 8 4.040 4.157 -1.072 1.00 71.23 H new ATOM 0 HD1 TYR A 8 2.659 7.644 -0.726 1.00 73.50 H new ATOM 0 HD2 TYR A 8 5.979 5.038 -0.146 1.00 1.42 H new ATOM 0 HE1 TYR A 8 3.946 9.501 0.226 1.00 2.52 H new ATOM 0 HE2 TYR A 8 7.270 6.894 0.813 1.00 13.31 H new ATOM 0 HH TYR A 8 7.300 9.033 1.367 1.00 1.42 H new ATOM 128 N GLU A 9 4.018 5.375 -4.713 1.00 2.55 N ATOM 129 CA GLU A 9 4.970 4.981 -5.744 1.00 2.03 C ATOM 130 C GLU A 9 6.399 5.302 -5.315 1.00 24.32 C ATOM 131 O GLU A 9 7.360 4.786 -5.886 1.00 5.23 O ATOM 132 CB GLU A 9 4.650 5.688 -7.062 1.00 64.33 C ATOM 133 CG GLU A 9 4.866 7.191 -7.015 1.00 0.35 C ATOM 134 CD GLU A 9 4.392 7.888 -8.275 1.00 11.43 C ATOM 135 OE1 GLU A 9 3.938 7.188 -9.204 1.00 14.54 O ATOM 136 OE2 GLU A 9 4.475 9.133 -8.331 1.00 61.15 O ATOM 0 H GLU A 9 3.373 6.113 -4.995 1.00 2.55 H new ATOM 0 HA GLU A 9 4.885 3.904 -5.889 1.00 2.03 H new ATOM 0 HB2 GLU A 9 5.271 5.265 -7.852 1.00 64.33 H new ATOM 0 HB3 GLU A 9 3.613 5.487 -7.330 1.00 64.33 H new ATOM 0 HG2 GLU A 9 4.338 7.603 -6.155 1.00 0.35 H new ATOM 0 HG3 GLU A 9 5.926 7.398 -6.867 1.00 0.35 H new ATOM 143 N ASN A 10 6.531 6.156 -4.306 1.00 45.11 N ATOM 144 CA ASN A 10 7.842 6.547 -3.800 1.00 43.35 C ATOM 145 C ASN A 10 8.549 5.362 -3.148 1.00 44.41 C ATOM 146 O ASN A 10 9.778 5.314 -3.093 1.00 2.04 O ATOM 147 CB ASN A 10 7.704 7.691 -2.794 1.00 21.11 C ATOM 148 CG ASN A 10 7.867 9.052 -3.440 1.00 41.54 C ATOM 149 OD1 ASN A 10 7.078 9.442 -4.302 1.00 62.10 O ATOM 150 ND2 ASN A 10 8.895 9.785 -3.027 1.00 24.13 N ATOM 0 H ASN A 10 5.746 6.591 -3.822 1.00 45.11 H new ATOM 0 HA ASN A 10 8.443 6.886 -4.644 1.00 43.35 H new ATOM 0 HB2 ASN A 10 6.726 7.634 -2.315 1.00 21.11 H new ATOM 0 HB3 ASN A 10 8.451 7.573 -2.009 1.00 21.11 H new ATOM 0 HD21 ASN A 10 9.055 10.710 -3.426 1.00 24.13 H new ATOM 0 HD22 ASN A 10 9.524 9.423 -2.310 1.00 24.13 H new ATOM 157 N TYR A 11 7.765 4.411 -2.657 1.00 34.24 N ATOM 158 CA TYR A 11 8.315 3.227 -2.006 1.00 71.15 C ATOM 159 C TYR A 11 8.818 2.223 -3.038 1.00 20.42 C ATOM 160 O TYR A 11 8.339 2.164 -4.170 1.00 55.13 O ATOM 161 CB TYR A 11 7.259 2.572 -1.114 1.00 14.32 C ATOM 162 CG TYR A 11 7.570 2.669 0.362 1.00 35.35 C ATOM 163 CD1 TYR A 11 8.022 3.858 0.921 1.00 2.13 C ATOM 164 CD2 TYR A 11 7.411 1.571 1.200 1.00 63.34 C ATOM 165 CE1 TYR A 11 8.308 3.950 2.270 1.00 50.30 C ATOM 166 CE2 TYR A 11 7.693 1.654 2.549 1.00 42.23 C ATOM 167 CZ TYR A 11 8.142 2.846 3.080 1.00 72.24 C ATOM 168 OH TYR A 11 8.425 2.934 4.423 1.00 70.43 O ATOM 0 H TYR A 11 6.746 4.436 -2.697 1.00 34.24 H new ATOM 0 HA TYR A 11 9.157 3.541 -1.390 1.00 71.15 H new ATOM 0 HB2 TYR A 11 6.293 3.040 -1.305 1.00 14.32 H new ATOM 0 HB3 TYR A 11 7.164 1.521 -1.389 1.00 14.32 H new ATOM 0 HD1 TYR A 11 8.152 4.725 0.291 1.00 2.13 H new ATOM 0 HD2 TYR A 11 7.061 0.636 0.788 1.00 63.34 H new ATOM 0 HE1 TYR A 11 8.660 4.882 2.688 1.00 50.30 H new ATOM 0 HE2 TYR A 11 7.563 0.791 3.185 1.00 42.23 H new ATOM 0 HH TYR A 11 7.673 3.355 4.889 1.00 70.43 H new ATOM 178 N PRO A 12 9.809 1.412 -2.638 1.00 41.52 N ATOM 179 CA PRO A 12 10.399 0.393 -3.512 1.00 42.25 C ATOM 180 C PRO A 12 9.439 -0.757 -3.793 1.00 23.53 C ATOM 181 O PRO A 12 8.748 -1.235 -2.894 1.00 14.11 O ATOM 182 CB PRO A 12 11.608 -0.101 -2.714 1.00 74.21 C ATOM 183 CG PRO A 12 11.261 0.174 -1.291 1.00 52.42 C ATOM 184 CD PRO A 12 10.429 1.427 -1.304 1.00 14.15 C ATOM 0 HA PRO A 12 10.654 0.795 -4.493 1.00 42.25 H new ATOM 0 HB2 PRO A 12 11.785 -1.164 -2.880 1.00 74.21 H new ATOM 0 HB3 PRO A 12 12.517 0.423 -3.008 1.00 74.21 H new ATOM 0 HG2 PRO A 12 10.707 -0.658 -0.856 1.00 52.42 H new ATOM 0 HG3 PRO A 12 12.160 0.308 -0.689 1.00 52.42 H new ATOM 0 HD2 PRO A 12 9.679 1.420 -0.513 1.00 14.15 H new ATOM 0 HD3 PRO A 12 11.041 2.317 -1.155 1.00 14.15 H new ATOM 192 N VAL A 13 9.401 -1.199 -5.046 1.00 42.34 N ATOM 193 CA VAL A 13 8.527 -2.295 -5.445 1.00 11.50 C ATOM 194 C VAL A 13 8.978 -3.611 -4.824 1.00 64.41 C ATOM 195 O VAL A 13 8.180 -4.531 -4.644 1.00 64.42 O ATOM 196 CB VAL A 13 8.483 -2.450 -6.977 1.00 3.14 C ATOM 197 CG1 VAL A 13 7.540 -3.574 -7.374 1.00 15.04 C ATOM 198 CG2 VAL A 13 8.071 -1.140 -7.633 1.00 24.43 C ATOM 0 H VAL A 13 9.966 -0.814 -5.803 1.00 42.34 H new ATOM 0 HA VAL A 13 7.528 -2.050 -5.084 1.00 11.50 H new ATOM 0 HB VAL A 13 9.483 -2.707 -7.327 1.00 3.14 H new ATOM 0 HG11 VAL A 13 7.523 -3.668 -8.460 1.00 15.04 H new ATOM 0 HG12 VAL A 13 7.884 -4.510 -6.934 1.00 15.04 H new ATOM 0 HG13 VAL A 13 6.536 -3.351 -7.013 1.00 15.04 H new ATOM 0 HG21 VAL A 13 8.045 -1.267 -8.715 1.00 24.43 H new ATOM 0 HG22 VAL A 13 7.082 -0.851 -7.278 1.00 24.43 H new ATOM 0 HG23 VAL A 13 8.791 -0.362 -7.376 1.00 24.43 H new ATOM 208 N SER A 14 10.265 -3.696 -4.499 1.00 11.05 N ATOM 209 CA SER A 14 10.824 -4.902 -3.900 1.00 1.54 C ATOM 210 C SER A 14 10.079 -5.270 -2.620 1.00 61.42 C ATOM 211 O SER A 14 9.978 -6.444 -2.262 1.00 62.34 O ATOM 212 CB SER A 14 12.312 -4.705 -3.599 1.00 54.53 C ATOM 213 OG SER A 14 13.094 -4.857 -4.770 1.00 40.22 O ATOM 0 H SER A 14 10.939 -2.944 -4.641 1.00 11.05 H new ATOM 0 HA SER A 14 10.709 -5.718 -4.613 1.00 1.54 H new ATOM 0 HB2 SER A 14 12.473 -3.713 -3.177 1.00 54.53 H new ATOM 0 HB3 SER A 14 12.633 -5.427 -2.848 1.00 54.53 H new ATOM 0 HG SER A 14 14.040 -4.725 -4.551 1.00 40.22 H new ATOM 219 N LYS A 15 9.558 -4.258 -1.935 1.00 23.21 N ATOM 220 CA LYS A 15 8.821 -4.473 -0.696 1.00 3.34 C ATOM 221 C LYS A 15 7.464 -5.114 -0.973 1.00 45.33 C ATOM 222 O LYS A 15 6.900 -5.793 -0.115 1.00 72.15 O ATOM 223 CB LYS A 15 8.628 -3.147 0.044 1.00 43.10 C ATOM 224 CG LYS A 15 9.678 -2.888 1.111 1.00 73.10 C ATOM 225 CD LYS A 15 11.084 -2.970 0.543 1.00 53.42 C ATOM 226 CE LYS A 15 12.074 -2.184 1.389 1.00 22.42 C ATOM 227 NZ LYS A 15 12.462 -2.927 2.620 1.00 14.15 N ATOM 0 H LYS A 15 9.633 -3.281 -2.217 1.00 23.21 H new ATOM 0 HA LYS A 15 9.402 -5.150 -0.071 1.00 3.34 H new ATOM 0 HB2 LYS A 15 8.647 -2.331 -0.679 1.00 43.10 H new ATOM 0 HB3 LYS A 15 7.641 -3.139 0.507 1.00 43.10 H new ATOM 0 HG2 LYS A 15 9.518 -1.902 1.548 1.00 73.10 H new ATOM 0 HG3 LYS A 15 9.567 -3.615 1.916 1.00 73.10 H new ATOM 0 HD2 LYS A 15 11.396 -4.013 0.491 1.00 53.42 H new ATOM 0 HD3 LYS A 15 11.089 -2.585 -0.477 1.00 53.42 H new ATOM 0 HE2 LYS A 15 12.965 -1.968 0.799 1.00 22.42 H new ATOM 0 HE3 LYS A 15 11.635 -1.226 1.666 1.00 22.42 H new ATOM 0 HZ1 LYS A 15 13.138 -2.359 3.170 1.00 14.15 H new ATOM 0 HZ2 LYS A 15 11.616 -3.111 3.195 1.00 14.15 H new ATOM 0 HZ3 LYS A 15 12.904 -3.830 2.355 1.00 14.15 H new ATOM 241 N CYS A 16 6.947 -4.894 -2.177 1.00 65.05 N ATOM 242 CA CYS A 16 5.658 -5.450 -2.570 1.00 25.45 C ATOM 243 C CYS A 16 5.615 -6.955 -2.316 1.00 63.22 C ATOM 244 O CYS A 16 4.566 -7.509 -1.991 1.00 41.25 O ATOM 245 CB CYS A 16 5.382 -5.163 -4.047 1.00 65.30 C ATOM 246 SG CYS A 16 3.786 -5.804 -4.643 1.00 74.25 S ATOM 0 H CYS A 16 7.402 -4.334 -2.898 1.00 65.05 H new ATOM 0 HA CYS A 16 4.886 -4.974 -1.965 1.00 25.45 H new ATOM 0 HB2 CYS A 16 5.412 -4.085 -4.208 1.00 65.30 H new ATOM 0 HB3 CYS A 16 6.182 -5.597 -4.646 1.00 65.30 H new ATOM 251 N GLN A 17 6.763 -7.608 -2.466 1.00 44.45 N ATOM 252 CA GLN A 17 6.856 -9.048 -2.255 1.00 5.52 C ATOM 253 C GLN A 17 6.340 -9.428 -0.871 1.00 41.02 C ATOM 254 O GLN A 17 5.887 -10.553 -0.653 1.00 75.04 O ATOM 255 CB GLN A 17 8.303 -9.515 -2.419 1.00 24.34 C ATOM 256 CG GLN A 17 8.938 -9.081 -3.729 1.00 71.54 C ATOM 257 CD GLN A 17 10.306 -9.697 -3.947 1.00 41.45 C ATOM 258 OE1 GLN A 17 11.312 -8.990 -4.026 1.00 22.12 O ATOM 259 NE2 GLN A 17 10.352 -11.020 -4.047 1.00 32.31 N ATOM 0 H GLN A 17 7.641 -7.163 -2.733 1.00 44.45 H new ATOM 0 HA GLN A 17 6.235 -9.542 -3.003 1.00 5.52 H new ATOM 0 HB2 GLN A 17 8.897 -9.128 -1.591 1.00 24.34 H new ATOM 0 HB3 GLN A 17 8.335 -10.603 -2.352 1.00 24.34 H new ATOM 0 HG2 GLN A 17 8.283 -9.358 -4.555 1.00 71.54 H new ATOM 0 HG3 GLN A 17 9.027 -7.995 -3.743 1.00 71.54 H new ATOM 0 HE21 GLN A 17 9.494 -11.567 -3.976 1.00 32.31 H new ATOM 0 HE22 GLN A 17 11.245 -11.489 -4.195 1.00 32.31 H new ATOM 268 N LEU A 18 6.412 -8.485 0.062 1.00 22.31 N ATOM 269 CA LEU A 18 5.952 -8.722 1.426 1.00 11.22 C ATOM 270 C LEU A 18 4.595 -8.066 1.664 1.00 2.44 C ATOM 271 O LEU A 18 4.400 -6.890 1.357 1.00 5.12 O ATOM 272 CB LEU A 18 6.974 -8.186 2.431 1.00 61.35 C ATOM 273 CG LEU A 18 8.382 -8.776 2.334 1.00 71.10 C ATOM 274 CD1 LEU A 18 9.381 -7.891 3.062 1.00 44.30 C ATOM 275 CD2 LEU A 18 8.408 -10.189 2.898 1.00 35.02 C ATOM 0 H LEU A 18 6.784 -7.549 -0.101 1.00 22.31 H new ATOM 0 HA LEU A 18 5.845 -9.798 1.566 1.00 11.22 H new ATOM 0 HB2 LEU A 18 7.045 -7.106 2.306 1.00 61.35 H new ATOM 0 HB3 LEU A 18 6.594 -8.366 3.437 1.00 61.35 H new ATOM 0 HG LEU A 18 8.666 -8.821 1.283 1.00 71.10 H new ATOM 0 HD11 LEU A 18 10.377 -8.326 2.983 1.00 44.30 H new ATOM 0 HD12 LEU A 18 9.382 -6.898 2.613 1.00 44.30 H new ATOM 0 HD13 LEU A 18 9.101 -7.814 4.113 1.00 44.30 H new ATOM 0 HD21 LEU A 18 9.417 -10.593 2.821 1.00 35.02 H new ATOM 0 HD22 LEU A 18 8.104 -10.169 3.945 1.00 35.02 H new ATOM 0 HD23 LEU A 18 7.721 -10.819 2.333 1.00 35.02 H new ATOM 287 N ALA A 19 3.662 -8.832 2.218 1.00 72.52 N ATOM 288 CA ALA A 19 2.326 -8.325 2.502 1.00 15.01 C ATOM 289 C ALA A 19 2.296 -7.569 3.826 1.00 71.42 C ATOM 290 O ALA A 19 1.798 -6.446 3.899 1.00 34.41 O ATOM 291 CB ALA A 19 1.320 -9.467 2.521 1.00 40.20 C ATOM 0 H ALA A 19 3.807 -9.807 2.479 1.00 72.52 H new ATOM 0 HA ALA A 19 2.053 -7.629 1.709 1.00 15.01 H new ATOM 0 HB1 ALA A 19 0.326 -9.073 2.734 1.00 40.20 H new ATOM 0 HB2 ALA A 19 1.313 -9.962 1.550 1.00 40.20 H new ATOM 0 HB3 ALA A 19 1.599 -10.185 3.292 1.00 40.20 H new ATOM 297 N ASN A 20 2.831 -8.192 4.870 1.00 63.42 N ATOM 298 CA ASN A 20 2.865 -7.579 6.192 1.00 14.45 C ATOM 299 C ASN A 20 3.614 -6.250 6.157 1.00 23.11 C ATOM 300 O ASN A 20 3.257 -5.306 6.860 1.00 72.41 O ATOM 301 CB ASN A 20 3.525 -8.523 7.199 1.00 13.22 C ATOM 302 CG ASN A 20 4.833 -9.092 6.687 1.00 50.43 C ATOM 303 OD1 ASN A 20 4.847 -10.071 5.940 1.00 13.33 O ATOM 304 ND2 ASN A 20 5.942 -8.480 7.087 1.00 64.24 N ATOM 0 H ASN A 20 3.247 -9.122 4.826 1.00 63.42 H new ATOM 0 HA ASN A 20 1.838 -7.389 6.503 1.00 14.45 H new ATOM 0 HB2 ASN A 20 3.705 -7.987 8.131 1.00 13.22 H new ATOM 0 HB3 ASN A 20 2.841 -9.340 7.428 1.00 13.22 H new ATOM 0 HD21 ASN A 20 6.852 -8.818 6.775 1.00 64.24 H new ATOM 0 HD22 ASN A 20 5.883 -7.672 7.706 1.00 64.24 H new ATOM 311 N GLN A 21 4.656 -6.186 5.332 1.00 33.31 N ATOM 312 CA GLN A 21 5.455 -4.974 5.205 1.00 53.21 C ATOM 313 C GLN A 21 4.607 -3.813 4.698 1.00 14.22 C ATOM 314 O GLN A 21 4.676 -2.703 5.225 1.00 10.23 O ATOM 315 CB GLN A 21 6.633 -5.212 4.260 1.00 42.54 C ATOM 316 CG GLN A 21 7.403 -3.947 3.916 1.00 52.12 C ATOM 317 CD GLN A 21 8.076 -3.327 5.124 1.00 51.32 C ATOM 318 OE1 GLN A 21 7.713 -2.233 5.559 1.00 31.52 O ATOM 319 NE2 GLN A 21 9.064 -4.024 5.675 1.00 55.35 N ATOM 0 H GLN A 21 4.965 -6.959 4.743 1.00 33.31 H new ATOM 0 HA GLN A 21 5.837 -4.716 6.193 1.00 53.21 H new ATOM 0 HB2 GLN A 21 7.315 -5.929 4.716 1.00 42.54 H new ATOM 0 HB3 GLN A 21 6.264 -5.664 3.339 1.00 42.54 H new ATOM 0 HG2 GLN A 21 8.157 -4.178 3.164 1.00 52.12 H new ATOM 0 HG3 GLN A 21 6.722 -3.221 3.472 1.00 52.12 H new ATOM 0 HE21 GLN A 21 9.332 -4.926 5.282 1.00 55.35 H new ATOM 0 HE22 GLN A 21 9.554 -3.657 6.491 1.00 55.35 H new ATOM 328 N CYS A 22 3.806 -4.076 3.670 1.00 43.11 N ATOM 329 CA CYS A 22 2.944 -3.053 3.089 1.00 23.45 C ATOM 330 C CYS A 22 2.006 -2.472 4.143 1.00 12.30 C ATOM 331 O CYS A 22 2.006 -1.267 4.391 1.00 5.14 O ATOM 332 CB CYS A 22 2.131 -3.639 1.934 1.00 43.34 C ATOM 333 SG CYS A 22 2.654 -3.057 0.288 1.00 43.52 S ATOM 0 H CYS A 22 3.736 -4.990 3.222 1.00 43.11 H new ATOM 0 HA CYS A 22 3.577 -2.251 2.709 1.00 23.45 H new ATOM 0 HB2 CYS A 22 2.207 -4.726 1.965 1.00 43.34 H new ATOM 0 HB3 CYS A 22 1.080 -3.389 2.079 1.00 43.34 H new ATOM 338 N ASN A 23 1.207 -3.337 4.758 1.00 72.11 N ATOM 339 CA ASN A 23 0.262 -2.909 5.785 1.00 63.14 C ATOM 340 C ASN A 23 0.995 -2.337 6.994 1.00 63.33 C ATOM 341 O ASN A 23 0.460 -1.497 7.717 1.00 22.20 O ATOM 342 CB ASN A 23 -0.618 -4.083 6.217 1.00 15.31 C ATOM 343 CG ASN A 23 -1.380 -3.794 7.496 1.00 4.14 C ATOM 344 OD1 ASN A 23 -0.801 -3.761 8.582 1.00 23.20 O ATOM 345 ND2 ASN A 23 -2.686 -3.582 7.372 1.00 24.34 N ATOM 0 H ASN A 23 1.194 -4.338 4.564 1.00 72.11 H new ATOM 0 HA ASN A 23 -0.368 -2.127 5.361 1.00 63.14 H new ATOM 0 HB2 ASN A 23 -1.325 -4.316 5.421 1.00 15.31 H new ATOM 0 HB3 ASN A 23 0.004 -4.967 6.360 1.00 15.31 H new ATOM 0 HD21 ASN A 23 -3.251 -3.382 8.197 1.00 24.34 H new ATOM 0 HD22 ASN A 23 -3.124 -3.619 6.451 1.00 24.34 H new ATOM 352 N TYR A 24 2.223 -2.796 7.206 1.00 63.54 N ATOM 353 CA TYR A 24 3.030 -2.332 8.328 1.00 51.11 C ATOM 354 C TYR A 24 3.351 -0.847 8.190 1.00 23.24 C ATOM 355 O TYR A 24 3.153 -0.068 9.124 1.00 73.44 O ATOM 356 CB TYR A 24 4.327 -3.140 8.421 1.00 55.44 C ATOM 357 CG TYR A 24 5.297 -2.609 9.451 1.00 45.42 C ATOM 358 CD1 TYR A 24 4.977 -2.607 10.802 1.00 74.31 C ATOM 359 CD2 TYR A 24 6.538 -2.110 9.072 1.00 4.42 C ATOM 360 CE1 TYR A 24 5.861 -2.122 11.746 1.00 33.35 C ATOM 361 CE2 TYR A 24 7.429 -1.625 10.009 1.00 64.01 C ATOM 362 CZ TYR A 24 7.086 -1.633 11.345 1.00 42.53 C ATOM 363 OH TYR A 24 7.970 -1.151 12.283 1.00 42.12 O ATOM 0 H TYR A 24 2.682 -3.489 6.615 1.00 63.54 H new ATOM 0 HA TYR A 24 2.454 -2.478 9.242 1.00 51.11 H new ATOM 0 HB2 TYR A 24 4.084 -4.175 8.662 1.00 55.44 H new ATOM 0 HB3 TYR A 24 4.813 -3.146 7.445 1.00 55.44 H new ATOM 0 HD1 TYR A 24 4.019 -2.992 11.121 1.00 74.31 H new ATOM 0 HD2 TYR A 24 6.810 -2.102 8.027 1.00 4.42 H new ATOM 0 HE1 TYR A 24 5.594 -2.126 12.792 1.00 33.35 H new ATOM 0 HE2 TYR A 24 8.389 -1.241 9.697 1.00 64.01 H new ATOM 0 HH TYR A 24 8.787 -0.845 11.836 1.00 42.12 H new ATOM 373 N ASP A 25 3.848 -0.462 7.020 1.00 2.14 N ATOM 374 CA ASP A 25 4.196 0.930 6.758 1.00 73.22 C ATOM 375 C ASP A 25 2.942 1.771 6.541 1.00 23.33 C ATOM 376 O ASP A 25 2.905 2.950 6.896 1.00 54.15 O ATOM 377 CB ASP A 25 5.107 1.028 5.533 1.00 23.23 C ATOM 378 CG ASP A 25 5.467 2.461 5.192 1.00 33.42 C ATOM 379 OD1 ASP A 25 6.247 3.072 5.951 1.00 43.23 O ATOM 380 OD2 ASP A 25 4.966 2.970 4.168 1.00 71.25 O ATOM 0 H ASP A 25 4.019 -1.094 6.238 1.00 2.14 H new ATOM 0 HA ASP A 25 4.726 1.316 7.628 1.00 73.22 H new ATOM 0 HB2 ASP A 25 6.020 0.461 5.716 1.00 23.23 H new ATOM 0 HB3 ASP A 25 4.612 0.568 4.678 1.00 23.23 H new ATOM 385 N CYS A 26 1.917 1.158 5.958 1.00 4.34 N ATOM 386 CA CYS A 26 0.662 1.851 5.693 1.00 43.04 C ATOM 387 C CYS A 26 -0.069 2.169 6.994 1.00 41.41 C ATOM 388 O CYS A 26 -0.453 3.313 7.240 1.00 22.30 O ATOM 389 CB CYS A 26 -0.232 1.001 4.788 1.00 34.13 C ATOM 390 SG CYS A 26 0.306 0.947 3.049 1.00 2.41 S ATOM 0 H CYS A 26 1.931 0.183 5.660 1.00 4.34 H new ATOM 0 HA CYS A 26 0.893 2.789 5.188 1.00 43.04 H new ATOM 0 HB2 CYS A 26 -0.264 -0.016 5.179 1.00 34.13 H new ATOM 0 HB3 CYS A 26 -1.249 1.391 4.830 1.00 34.13 H new ATOM 395 N LYS A 27 -0.258 1.150 7.825 1.00 23.11 N ATOM 396 CA LYS A 27 -0.940 1.320 9.102 1.00 23.33 C ATOM 397 C LYS A 27 -0.128 2.207 10.040 1.00 31.14 C ATOM 398 O LYS A 27 -0.627 2.661 11.070 1.00 31.54 O ATOM 399 CB LYS A 27 -1.186 -0.042 9.758 1.00 55.42 C ATOM 400 CG LYS A 27 -2.316 -0.830 9.117 1.00 3.31 C ATOM 401 CD LYS A 27 -3.074 -1.653 10.145 1.00 64.43 C ATOM 402 CE LYS A 27 -3.778 -0.767 11.160 1.00 73.14 C ATOM 403 NZ LYS A 27 -5.221 -1.112 11.290 1.00 22.44 N ATOM 0 H LYS A 27 0.052 0.197 7.637 1.00 23.11 H new ATOM 0 HA LYS A 27 -1.898 1.804 8.911 1.00 23.33 H new ATOM 0 HB2 LYS A 27 -0.270 -0.631 9.708 1.00 55.42 H new ATOM 0 HB3 LYS A 27 -1.412 0.108 10.814 1.00 55.42 H new ATOM 0 HG2 LYS A 27 -3.003 -0.145 8.620 1.00 3.31 H new ATOM 0 HG3 LYS A 27 -1.911 -1.489 8.349 1.00 3.31 H new ATOM 0 HD2 LYS A 27 -3.807 -2.282 9.640 1.00 64.43 H new ATOM 0 HD3 LYS A 27 -2.382 -2.320 10.660 1.00 64.43 H new ATOM 0 HE2 LYS A 27 -3.291 -0.868 12.130 1.00 73.14 H new ATOM 0 HE3 LYS A 27 -3.679 0.277 10.861 1.00 73.14 H new ATOM 0 HZ1 LYS A 27 -5.497 -1.079 12.292 1.00 22.44 H new ATOM 0 HZ2 LYS A 27 -5.791 -0.429 10.752 1.00 22.44 H new ATOM 0 HZ3 LYS A 27 -5.384 -2.069 10.917 1.00 22.44 H new ATOM 417 N LEU A 28 1.126 2.454 9.676 1.00 32.51 N ATOM 418 CA LEU A 28 2.007 3.289 10.484 1.00 21.23 C ATOM 419 C LEU A 28 1.705 4.768 10.267 1.00 22.31 C ATOM 420 O LEU A 28 1.311 5.474 11.196 1.00 45.24 O ATOM 421 CB LEU A 28 3.470 3.000 10.143 1.00 2.23 C ATOM 422 CG LEU A 28 4.510 3.859 10.864 1.00 71.22 C ATOM 423 CD1 LEU A 28 4.375 3.708 12.371 1.00 32.41 C ATOM 424 CD2 LEU A 28 5.915 3.488 10.412 1.00 73.51 C ATOM 0 H LEU A 28 1.555 2.088 8.826 1.00 32.51 H new ATOM 0 HA LEU A 28 1.831 3.051 11.533 1.00 21.23 H new ATOM 0 HB2 LEU A 28 3.674 1.953 10.367 1.00 2.23 H new ATOM 0 HB3 LEU A 28 3.604 3.128 9.069 1.00 2.23 H new ATOM 0 HG LEU A 28 4.332 4.903 10.607 1.00 71.22 H new ATOM 0 HD11 LEU A 28 5.123 4.326 12.867 1.00 32.41 H new ATOM 0 HD12 LEU A 28 3.379 4.025 12.681 1.00 32.41 H new ATOM 0 HD13 LEU A 28 4.526 2.664 12.647 1.00 32.41 H new ATOM 0 HD21 LEU A 28 6.642 4.109 10.935 1.00 73.51 H new ATOM 0 HD22 LEU A 28 6.105 2.439 10.638 1.00 73.51 H new ATOM 0 HD23 LEU A 28 6.006 3.650 9.338 1.00 73.51 H new ATOM 436 N ASP A 29 1.890 5.229 9.035 1.00 3.44 N ATOM 437 CA ASP A 29 1.635 6.624 8.695 1.00 3.22 C ATOM 438 C ASP A 29 0.226 6.798 8.136 1.00 33.20 C ATOM 439 O ASP A 29 -0.541 7.640 8.605 1.00 62.12 O ATOM 440 CB ASP A 29 2.665 7.121 7.679 1.00 0.13 C ATOM 441 CG ASP A 29 3.253 8.465 8.061 1.00 23.12 C ATOM 442 OD1 ASP A 29 2.477 9.431 8.215 1.00 51.24 O ATOM 443 OD2 ASP A 29 4.490 8.550 8.207 1.00 11.35 O ATOM 0 H ASP A 29 2.215 4.657 8.255 1.00 3.44 H new ATOM 0 HA ASP A 29 1.721 7.216 9.606 1.00 3.22 H new ATOM 0 HB2 ASP A 29 3.467 6.388 7.591 1.00 0.13 H new ATOM 0 HB3 ASP A 29 2.196 7.199 6.698 1.00 0.13 H new ATOM 448 N LYS A 30 -0.109 5.997 7.130 1.00 4.21 N ATOM 449 CA LYS A 30 -1.425 6.061 6.507 1.00 70.14 C ATOM 450 C LYS A 30 -2.500 5.524 7.447 1.00 22.03 C ATOM 451 O LYS A 30 -3.694 5.662 7.184 1.00 52.54 O ATOM 452 CB LYS A 30 -1.432 5.264 5.200 1.00 62.24 C ATOM 453 CG LYS A 30 -0.235 5.546 4.309 1.00 1.52 C ATOM 454 CD LYS A 30 -0.665 6.025 2.933 1.00 64.13 C ATOM 455 CE LYS A 30 -0.652 7.543 2.840 1.00 33.24 C ATOM 456 NZ LYS A 30 -1.945 8.137 3.282 1.00 62.34 N ATOM 0 H LYS A 30 0.514 5.296 6.729 1.00 4.21 H new ATOM 0 HA LYS A 30 -1.646 7.106 6.291 1.00 70.14 H new ATOM 0 HB2 LYS A 30 -1.458 4.200 5.434 1.00 62.24 H new ATOM 0 HB3 LYS A 30 -2.345 5.492 4.650 1.00 62.24 H new ATOM 0 HG2 LYS A 30 0.398 6.300 4.776 1.00 1.52 H new ATOM 0 HG3 LYS A 30 0.366 4.642 4.209 1.00 1.52 H new ATOM 0 HD2 LYS A 30 0.001 5.608 2.177 1.00 64.13 H new ATOM 0 HD3 LYS A 30 -1.667 5.655 2.715 1.00 64.13 H new ATOM 0 HE2 LYS A 30 0.158 7.938 3.454 1.00 33.24 H new ATOM 0 HE3 LYS A 30 -0.447 7.842 1.812 1.00 33.24 H new ATOM 0 HZ1 LYS A 30 -1.896 9.173 3.204 1.00 62.34 H new ATOM 0 HZ2 LYS A 30 -2.715 7.780 2.680 1.00 62.34 H new ATOM 0 HZ3 LYS A 30 -2.128 7.873 4.271 1.00 62.34 H new ATOM 470 N HIS A 31 -2.067 4.912 8.545 1.00 42.14 N ATOM 471 CA HIS A 31 -2.993 4.356 9.525 1.00 11.52 C ATOM 472 C HIS A 31 -4.061 3.508 8.844 1.00 35.31 C ATOM 473 O HIS A 31 -5.197 3.427 9.313 1.00 43.33 O ATOM 474 CB HIS A 31 -3.651 5.478 10.329 1.00 14.43 C ATOM 475 CG HIS A 31 -4.121 5.048 11.684 1.00 0.04 C ATOM 476 ND1 HIS A 31 -5.061 5.747 12.412 1.00 34.42 N ATOM 477 CD2 HIS A 31 -3.777 3.981 12.444 1.00 60.24 C ATOM 478 CE1 HIS A 31 -5.273 5.130 13.561 1.00 70.25 C ATOM 479 NE2 HIS A 31 -4.506 4.055 13.605 1.00 61.32 N ATOM 0 H HIS A 31 -1.082 4.789 8.778 1.00 42.14 H new ATOM 0 HA HIS A 31 -2.426 3.718 10.203 1.00 11.52 H new ATOM 0 HB2 HIS A 31 -2.941 6.297 10.443 1.00 14.43 H new ATOM 0 HB3 HIS A 31 -4.499 5.868 9.766 1.00 14.43 H new ATOM 0 HD2 HIS A 31 -3.062 3.214 12.185 1.00 60.24 H new ATOM 0 HE1 HIS A 31 -5.957 5.450 14.333 1.00 70.25 H new ATOM 0 HE2 HIS A 31 -4.463 3.389 14.376 1.00 61.32 H new ATOM 487 N ALA A 32 -3.691 2.876 7.734 1.00 1.13 N ATOM 488 CA ALA A 32 -4.617 2.033 6.989 1.00 20.21 C ATOM 489 C ALA A 32 -5.096 0.861 7.838 1.00 23.44 C ATOM 490 O ALA A 32 -4.983 0.882 9.064 1.00 21.45 O ATOM 491 CB ALA A 32 -3.962 1.529 5.712 1.00 3.13 C ATOM 0 H ALA A 32 -2.756 2.933 7.331 1.00 1.13 H new ATOM 0 HA ALA A 32 -5.486 2.636 6.725 1.00 20.21 H new ATOM 0 HB1 ALA A 32 -4.665 0.901 5.166 1.00 3.13 H new ATOM 0 HB2 ALA A 32 -3.675 2.378 5.091 1.00 3.13 H new ATOM 0 HB3 ALA A 32 -3.075 0.947 5.963 1.00 3.13 H new ATOM 497 N ARG A 33 -5.632 -0.162 7.179 1.00 41.30 N ATOM 498 CA ARG A 33 -6.130 -1.343 7.874 1.00 44.01 C ATOM 499 C ARG A 33 -5.690 -2.618 7.161 1.00 33.35 C ATOM 500 O ARG A 33 -5.385 -3.625 7.800 1.00 1.10 O ATOM 501 CB ARG A 33 -7.656 -1.298 7.969 1.00 63.41 C ATOM 502 CG ARG A 33 -8.349 -1.209 6.620 1.00 63.03 C ATOM 503 CD ARG A 33 -9.623 -0.383 6.701 1.00 73.23 C ATOM 504 NE ARG A 33 -10.790 -1.133 6.246 1.00 53.33 N ATOM 505 CZ ARG A 33 -11.431 -2.023 6.996 1.00 41.22 C ATOM 506 NH1 ARG A 33 -11.019 -2.272 8.231 1.00 24.43 N ATOM 507 NH2 ARG A 33 -12.487 -2.664 6.510 1.00 23.15 N ATOM 0 H ARG A 33 -5.732 -0.196 6.165 1.00 41.30 H new ATOM 0 HA ARG A 33 -5.711 -1.347 8.880 1.00 44.01 H new ATOM 0 HB2 ARG A 33 -8.005 -2.190 8.489 1.00 63.41 H new ATOM 0 HB3 ARG A 33 -7.948 -0.441 8.575 1.00 63.41 H new ATOM 0 HG2 ARG A 33 -7.672 -0.765 5.891 1.00 63.03 H new ATOM 0 HG3 ARG A 33 -8.586 -2.212 6.265 1.00 63.03 H new ATOM 0 HD2 ARG A 33 -9.779 -0.058 7.729 1.00 73.23 H new ATOM 0 HD3 ARG A 33 -9.511 0.516 6.096 1.00 73.23 H new ATOM 0 HE ARG A 33 -11.132 -0.964 5.300 1.00 53.33 H new ATOM 0 HH11 ARG A 33 -10.209 -1.780 8.607 1.00 24.43 H new ATOM 0 HH12 ARG A 33 -11.512 -2.956 8.805 1.00 24.43 H new ATOM 0 HH21 ARG A 33 -12.807 -2.473 5.560 1.00 23.15 H new ATOM 0 HH22 ARG A 33 -12.979 -3.347 7.086 1.00 23.15 H new ATOM 521 N SER A 34 -5.663 -2.568 5.833 1.00 61.53 N ATOM 522 CA SER A 34 -5.266 -3.722 5.033 1.00 1.23 C ATOM 523 C SER A 34 -4.275 -3.313 3.946 1.00 15.15 C ATOM 524 O SER A 34 -4.363 -3.771 2.808 1.00 60.14 O ATOM 525 CB SER A 34 -6.495 -4.376 4.400 1.00 62.43 C ATOM 526 OG SER A 34 -6.196 -5.685 3.943 1.00 42.43 O ATOM 0 H SER A 34 -5.911 -1.742 5.288 1.00 61.53 H new ATOM 0 HA SER A 34 -4.780 -4.442 5.692 1.00 1.23 H new ATOM 0 HB2 SER A 34 -7.305 -4.417 5.128 1.00 62.43 H new ATOM 0 HB3 SER A 34 -6.846 -3.768 3.567 1.00 62.43 H new ATOM 0 HG SER A 34 -5.458 -5.646 3.299 1.00 42.43 H new ATOM 532 N GLY A 35 -3.334 -2.447 4.307 1.00 3.14 N ATOM 533 CA GLY A 35 -2.340 -1.991 3.353 1.00 34.22 C ATOM 534 C GLY A 35 -1.715 -3.133 2.576 1.00 12.55 C ATOM 535 O GLY A 35 -1.174 -4.069 3.164 1.00 0.32 O ATOM 0 H GLY A 35 -3.242 -2.053 5.243 1.00 3.14 H new ATOM 0 HA2 GLY A 35 -2.803 -1.292 2.656 1.00 34.22 H new ATOM 0 HA3 GLY A 35 -1.559 -1.444 3.881 1.00 34.22 H new ATOM 539 N GLU A 36 -1.791 -3.056 1.251 1.00 12.32 N ATOM 540 CA GLU A 36 -1.230 -4.093 0.394 1.00 52.44 C ATOM 541 C GLU A 36 -0.854 -3.525 -0.972 1.00 10.21 C ATOM 542 O GLU A 36 -1.176 -2.380 -1.291 1.00 63.33 O ATOM 543 CB GLU A 36 -2.227 -5.241 0.224 1.00 13.21 C ATOM 544 CG GLU A 36 -1.568 -6.594 0.018 1.00 53.12 C ATOM 545 CD GLU A 36 -2.417 -7.740 0.534 1.00 73.35 C ATOM 546 OE1 GLU A 36 -2.281 -8.091 1.724 1.00 52.30 O ATOM 547 OE2 GLU A 36 -3.217 -8.288 -0.255 1.00 14.52 O ATOM 0 H GLU A 36 -2.235 -2.287 0.749 1.00 12.32 H new ATOM 0 HA GLU A 36 -0.327 -4.474 0.872 1.00 52.44 H new ATOM 0 HB2 GLU A 36 -2.867 -5.288 1.105 1.00 13.21 H new ATOM 0 HB3 GLU A 36 -2.872 -5.027 -0.628 1.00 13.21 H new ATOM 0 HG2 GLU A 36 -1.372 -6.741 -1.044 1.00 53.12 H new ATOM 0 HG3 GLU A 36 -0.603 -6.605 0.524 1.00 53.12 H new ATOM 554 N CYS A 37 -0.171 -4.334 -1.775 1.00 22.02 N ATOM 555 CA CYS A 37 0.251 -3.915 -3.107 1.00 14.25 C ATOM 556 C CYS A 37 -0.447 -4.741 -4.183 1.00 40.20 C ATOM 557 O CYS A 37 -0.715 -5.928 -3.994 1.00 12.51 O ATOM 558 CB CYS A 37 1.768 -4.047 -3.248 1.00 41.23 C ATOM 559 SG CYS A 37 2.368 -5.767 -3.246 1.00 42.55 S ATOM 0 H CYS A 37 0.102 -5.285 -1.526 1.00 22.02 H new ATOM 0 HA CYS A 37 -0.029 -2.870 -3.239 1.00 14.25 H new ATOM 0 HB2 CYS A 37 2.079 -3.566 -4.175 1.00 41.23 H new ATOM 0 HB3 CYS A 37 2.247 -3.506 -2.432 1.00 41.23 H new ATOM 564 N PHE A 38 -0.737 -4.105 -5.314 1.00 31.11 N ATOM 565 CA PHE A 38 -1.403 -4.780 -6.421 1.00 74.53 C ATOM 566 C PHE A 38 -1.358 -3.927 -7.685 1.00 20.13 C ATOM 567 O PHE A 38 -1.027 -2.742 -7.635 1.00 64.13 O ATOM 568 CB PHE A 38 -2.855 -5.094 -6.055 1.00 52.14 C ATOM 569 CG PHE A 38 -3.735 -3.878 -5.997 1.00 44.41 C ATOM 570 CD1 PHE A 38 -3.822 -3.125 -4.837 1.00 63.14 C ATOM 571 CD2 PHE A 38 -4.474 -3.487 -7.102 1.00 62.10 C ATOM 572 CE1 PHE A 38 -4.630 -2.005 -4.780 1.00 21.15 C ATOM 573 CE2 PHE A 38 -5.283 -2.368 -7.050 1.00 53.12 C ATOM 574 CZ PHE A 38 -5.362 -1.627 -5.888 1.00 1.23 C ATOM 0 H PHE A 38 -0.521 -3.123 -5.487 1.00 31.11 H new ATOM 0 HA PHE A 38 -0.875 -5.713 -6.615 1.00 74.53 H new ATOM 0 HB2 PHE A 38 -3.262 -5.793 -6.785 1.00 52.14 H new ATOM 0 HB3 PHE A 38 -2.877 -5.595 -5.087 1.00 52.14 H new ATOM 0 HD1 PHE A 38 -3.252 -3.417 -3.967 1.00 63.14 H new ATOM 0 HD2 PHE A 38 -4.417 -4.063 -8.014 1.00 62.10 H new ATOM 0 HE1 PHE A 38 -4.689 -1.426 -3.870 1.00 21.15 H new ATOM 0 HE2 PHE A 38 -5.853 -2.073 -7.918 1.00 53.12 H new ATOM 0 HZ PHE A 38 -5.995 -0.753 -5.846 1.00 1.23 H new ATOM 584 N TYR A 39 -1.692 -4.538 -8.817 1.00 4.33 N ATOM 585 CA TYR A 39 -1.687 -3.836 -10.094 1.00 62.14 C ATOM 586 C TYR A 39 -2.627 -2.635 -10.060 1.00 65.22 C ATOM 587 O TYR A 39 -3.825 -2.777 -9.818 1.00 24.40 O ATOM 588 CB TYR A 39 -2.094 -4.784 -11.223 1.00 74.50 C ATOM 589 CG TYR A 39 -0.927 -5.500 -11.864 1.00 22.43 C ATOM 590 CD1 TYR A 39 0.165 -4.794 -12.354 1.00 14.45 C ATOM 591 CD2 TYR A 39 -0.914 -6.886 -11.978 1.00 1.53 C ATOM 592 CE1 TYR A 39 1.232 -5.443 -12.939 1.00 41.14 C ATOM 593 CE2 TYR A 39 0.151 -7.544 -12.562 1.00 21.35 C ATOM 594 CZ TYR A 39 1.221 -6.819 -13.041 1.00 44.53 C ATOM 595 OH TYR A 39 2.285 -7.470 -13.624 1.00 33.02 O ATOM 0 H TYR A 39 -1.969 -5.518 -8.875 1.00 4.33 H new ATOM 0 HA TYR A 39 -0.674 -3.477 -10.277 1.00 62.14 H new ATOM 0 HB2 TYR A 39 -2.792 -5.524 -10.831 1.00 74.50 H new ATOM 0 HB3 TYR A 39 -2.626 -4.218 -11.987 1.00 74.50 H new ATOM 0 HD1 TYR A 39 0.178 -3.717 -12.275 1.00 14.45 H new ATOM 0 HD2 TYR A 39 -1.751 -7.457 -11.604 1.00 1.53 H new ATOM 0 HE1 TYR A 39 2.072 -4.877 -13.315 1.00 41.14 H new ATOM 0 HE2 TYR A 39 0.145 -8.621 -12.643 1.00 21.35 H new ATOM 0 HH TYR A 39 2.121 -8.436 -13.616 1.00 33.02 H new ATOM 605 N ASP A 40 -2.074 -1.453 -10.306 1.00 5.43 N ATOM 606 CA ASP A 40 -2.861 -0.225 -10.304 1.00 75.23 C ATOM 607 C ASP A 40 -3.463 0.035 -11.683 1.00 15.04 C ATOM 608 O ASP A 40 -3.318 -0.776 -12.595 1.00 54.04 O ATOM 609 CB ASP A 40 -1.995 0.962 -9.881 1.00 20.13 C ATOM 610 CG ASP A 40 -0.711 1.056 -10.682 1.00 4.24 C ATOM 611 OD1 ASP A 40 -0.761 0.847 -11.912 1.00 21.20 O ATOM 612 OD2 ASP A 40 0.345 1.341 -10.078 1.00 71.10 O ATOM 0 H ASP A 40 -1.084 -1.319 -10.509 1.00 5.43 H new ATOM 0 HA ASP A 40 -3.673 -0.344 -9.587 1.00 75.23 H new ATOM 0 HB2 ASP A 40 -2.564 1.884 -10.002 1.00 20.13 H new ATOM 0 HB3 ASP A 40 -1.753 0.873 -8.822 1.00 20.13 H new ATOM 617 N GLU A 41 -4.140 1.171 -11.823 1.00 30.05 N ATOM 618 CA GLU A 41 -4.765 1.536 -13.088 1.00 73.40 C ATOM 619 C GLU A 41 -3.729 1.612 -14.205 1.00 12.51 C ATOM 620 O GLU A 41 -4.059 1.484 -15.384 1.00 70.31 O ATOM 621 CB GLU A 41 -5.489 2.877 -12.956 1.00 73.43 C ATOM 622 CG GLU A 41 -4.571 4.032 -12.595 1.00 24.33 C ATOM 623 CD GLU A 41 -5.325 5.227 -12.047 1.00 1.53 C ATOM 624 OE1 GLU A 41 -6.565 5.264 -12.190 1.00 12.54 O ATOM 625 OE2 GLU A 41 -4.675 6.127 -11.473 1.00 63.33 O ATOM 0 H GLU A 41 -4.269 1.853 -11.076 1.00 30.05 H new ATOM 0 HA GLU A 41 -5.491 0.763 -13.342 1.00 73.40 H new ATOM 0 HB2 GLU A 41 -5.991 3.103 -13.897 1.00 73.43 H new ATOM 0 HB3 GLU A 41 -6.264 2.788 -12.195 1.00 73.43 H new ATOM 0 HG2 GLU A 41 -3.844 3.696 -11.856 1.00 24.33 H new ATOM 0 HG3 GLU A 41 -4.010 4.335 -13.479 1.00 24.33 H new ATOM 632 N LYS A 42 -2.473 1.823 -13.825 1.00 14.20 N ATOM 633 CA LYS A 42 -1.386 1.917 -14.792 1.00 74.13 C ATOM 634 C LYS A 42 -0.736 0.554 -15.014 1.00 1.31 C ATOM 635 O LYS A 42 0.362 0.462 -15.564 1.00 41.40 O ATOM 636 CB LYS A 42 -0.337 2.923 -14.316 1.00 31.04 C ATOM 637 CG LYS A 42 -0.833 4.358 -14.303 1.00 11.33 C ATOM 638 CD LYS A 42 0.312 5.343 -14.136 1.00 25.01 C ATOM 639 CE LYS A 42 -0.186 6.780 -14.116 1.00 64.23 C ATOM 640 NZ LYS A 42 -0.903 7.101 -12.852 1.00 35.33 N ATOM 0 H LYS A 42 -2.183 1.932 -12.853 1.00 14.20 H new ATOM 0 HA LYS A 42 -1.804 2.259 -15.739 1.00 74.13 H new ATOM 0 HB2 LYS A 42 -0.013 2.650 -13.312 1.00 31.04 H new ATOM 0 HB3 LYS A 42 0.538 2.856 -14.962 1.00 31.04 H new ATOM 0 HG2 LYS A 42 -1.363 4.569 -15.232 1.00 11.33 H new ATOM 0 HG3 LYS A 42 -1.548 4.489 -13.491 1.00 11.33 H new ATOM 0 HD2 LYS A 42 0.845 5.129 -13.210 1.00 25.01 H new ATOM 0 HD3 LYS A 42 1.025 5.215 -14.951 1.00 25.01 H new ATOM 0 HE2 LYS A 42 0.658 7.459 -14.237 1.00 64.23 H new ATOM 0 HE3 LYS A 42 -0.852 6.945 -14.963 1.00 64.23 H new ATOM 0 HZ1 LYS A 42 -1.152 8.111 -12.841 1.00 35.33 H new ATOM 0 HZ2 LYS A 42 -1.770 6.530 -12.790 1.00 35.33 H new ATOM 0 HZ3 LYS A 42 -0.289 6.887 -12.041 1.00 35.33 H new ATOM 654 N ARG A 43 -1.420 -0.500 -14.583 1.00 3.40 N ATOM 655 CA ARG A 43 -0.909 -1.857 -14.734 1.00 63.05 C ATOM 656 C ARG A 43 0.456 -2.001 -14.068 1.00 3.54 C ATOM 657 O ARG A 43 1.244 -2.874 -14.427 1.00 22.10 O ATOM 658 CB ARG A 43 -0.806 -2.224 -16.216 1.00 1.30 C ATOM 659 CG ARG A 43 -2.155 -2.361 -16.903 1.00 63.24 C ATOM 660 CD ARG A 43 -2.200 -1.572 -18.202 1.00 74.32 C ATOM 661 NE ARG A 43 -1.223 -2.058 -19.173 1.00 61.23 N ATOM 662 CZ ARG A 43 -1.181 -1.656 -20.438 1.00 72.32 C ATOM 663 NH1 ARG A 43 -2.058 -0.765 -20.884 1.00 21.44 N ATOM 664 NH2 ARG A 43 -0.263 -2.145 -21.261 1.00 42.45 N ATOM 0 H ARG A 43 -2.330 -0.441 -14.126 1.00 3.40 H new ATOM 0 HA ARG A 43 -1.606 -2.537 -14.245 1.00 63.05 H new ATOM 0 HB2 ARG A 43 -0.221 -1.462 -16.731 1.00 1.30 H new ATOM 0 HB3 ARG A 43 -0.261 -3.163 -16.312 1.00 1.30 H new ATOM 0 HG2 ARG A 43 -2.355 -3.413 -17.107 1.00 63.24 H new ATOM 0 HG3 ARG A 43 -2.942 -2.010 -16.235 1.00 63.24 H new ATOM 0 HD2 ARG A 43 -3.200 -1.637 -18.631 1.00 74.32 H new ATOM 0 HD3 ARG A 43 -2.010 -0.519 -17.993 1.00 74.32 H new ATOM 0 HE ARG A 43 -0.535 -2.744 -18.862 1.00 61.23 H new ATOM 0 HH11 ARG A 43 -2.766 -0.387 -20.255 1.00 21.44 H new ATOM 0 HH12 ARG A 43 -2.024 -0.458 -21.856 1.00 21.44 H new ATOM 0 HH21 ARG A 43 0.412 -2.831 -20.923 1.00 42.45 H new ATOM 0 HH22 ARG A 43 -0.232 -1.835 -22.232 1.00 42.45 H new ATOM 678 N ASN A 44 0.729 -1.136 -13.096 1.00 34.02 N ATOM 679 CA ASN A 44 2.000 -1.166 -12.380 1.00 52.11 C ATOM 680 C ASN A 44 1.804 -1.644 -10.944 1.00 72.12 C ATOM 681 O ASN A 44 0.874 -1.218 -10.258 1.00 70.54 O ATOM 682 CB ASN A 44 2.644 0.222 -12.384 1.00 32.43 C ATOM 683 CG ASN A 44 3.280 0.560 -13.719 1.00 32.32 C ATOM 684 OD1 ASN A 44 3.919 -0.285 -14.346 1.00 72.01 O ATOM 685 ND2 ASN A 44 3.108 1.800 -14.158 1.00 43.41 N ATOM 0 H ASN A 44 0.088 -0.406 -12.786 1.00 34.02 H new ATOM 0 HA ASN A 44 2.660 -1.867 -12.891 1.00 52.11 H new ATOM 0 HB2 ASN A 44 1.889 0.971 -12.144 1.00 32.43 H new ATOM 0 HB3 ASN A 44 3.401 0.271 -11.601 1.00 32.43 H new ATOM 0 HD21 ASN A 44 3.513 2.086 -15.049 1.00 43.41 H new ATOM 0 HD22 ASN A 44 2.570 2.467 -13.604 1.00 43.41 H new ATOM 692 N LEU A 45 2.686 -2.530 -10.496 1.00 42.30 N ATOM 693 CA LEU A 45 2.612 -3.065 -9.141 1.00 70.34 C ATOM 694 C LEU A 45 3.153 -2.062 -8.128 1.00 42.22 C ATOM 695 O LEU A 45 4.339 -1.734 -8.139 1.00 23.23 O ATOM 696 CB LEU A 45 3.395 -4.376 -9.046 1.00 40.23 C ATOM 697 CG LEU A 45 3.125 -5.401 -10.150 1.00 12.41 C ATOM 698 CD1 LEU A 45 4.309 -6.343 -10.304 1.00 2.32 C ATOM 699 CD2 LEU A 45 1.854 -6.183 -9.852 1.00 43.42 C ATOM 0 H LEU A 45 3.461 -2.893 -11.051 1.00 42.30 H new ATOM 0 HA LEU A 45 1.564 -3.257 -8.910 1.00 70.34 H new ATOM 0 HB2 LEU A 45 4.459 -4.141 -9.048 1.00 40.23 H new ATOM 0 HB3 LEU A 45 3.173 -4.840 -8.085 1.00 40.23 H new ATOM 0 HG LEU A 45 2.987 -4.867 -11.090 1.00 12.41 H new ATOM 0 HD11 LEU A 45 4.099 -7.065 -11.093 1.00 2.32 H new ATOM 0 HD12 LEU A 45 5.199 -5.770 -10.564 1.00 2.32 H new ATOM 0 HD13 LEU A 45 4.479 -6.871 -9.365 1.00 2.32 H new ATOM 0 HD21 LEU A 45 1.677 -6.907 -10.647 1.00 43.42 H new ATOM 0 HD22 LEU A 45 1.963 -6.706 -8.902 1.00 43.42 H new ATOM 0 HD23 LEU A 45 1.010 -5.496 -9.793 1.00 43.42 H new ATOM 711 N GLN A 46 2.276 -1.580 -7.254 1.00 72.40 N ATOM 712 CA GLN A 46 2.667 -0.615 -6.233 1.00 32.20 C ATOM 713 C GLN A 46 1.990 -0.926 -4.902 1.00 55.33 C ATOM 714 O GLN A 46 1.032 -1.698 -4.846 1.00 3.21 O ATOM 715 CB GLN A 46 2.312 0.804 -6.681 1.00 22.22 C ATOM 716 CG GLN A 46 2.875 1.170 -8.044 1.00 61.23 C ATOM 717 CD GLN A 46 3.060 2.665 -8.217 1.00 61.14 C ATOM 718 OE1 GLN A 46 2.217 3.459 -7.800 1.00 42.52 O ATOM 719 NE2 GLN A 46 4.169 3.057 -8.834 1.00 14.33 N ATOM 0 H GLN A 46 1.290 -1.842 -7.232 1.00 72.40 H new ATOM 0 HA GLN A 46 3.746 -0.686 -6.095 1.00 32.20 H new ATOM 0 HB2 GLN A 46 1.227 0.908 -6.705 1.00 22.22 H new ATOM 0 HB3 GLN A 46 2.683 1.513 -5.941 1.00 22.22 H new ATOM 0 HG2 GLN A 46 3.834 0.671 -8.183 1.00 61.23 H new ATOM 0 HG3 GLN A 46 2.207 0.798 -8.821 1.00 61.23 H new ATOM 0 HE21 GLN A 46 4.841 2.364 -9.164 1.00 14.33 H new ATOM 0 HE22 GLN A 46 4.348 4.051 -8.978 1.00 14.33 H new ATOM 728 N CYS A 47 2.493 -0.320 -3.832 1.00 51.44 N ATOM 729 CA CYS A 47 1.937 -0.530 -2.501 1.00 31.44 C ATOM 730 C CYS A 47 0.887 0.527 -2.175 1.00 72.13 C ATOM 731 O CYS A 47 1.208 1.702 -2.001 1.00 1.32 O ATOM 732 CB CYS A 47 3.049 -0.501 -1.451 1.00 4.34 C ATOM 733 SG CYS A 47 2.532 -1.076 0.198 1.00 74.23 S ATOM 0 H CYS A 47 3.286 0.321 -3.861 1.00 51.44 H new ATOM 0 HA CYS A 47 1.457 -1.509 -2.486 1.00 31.44 H new ATOM 0 HB2 CYS A 47 3.876 -1.121 -1.797 1.00 4.34 H new ATOM 0 HB3 CYS A 47 3.427 0.518 -1.366 1.00 4.34 H new ATOM 738 N ILE A 48 -0.369 0.100 -2.095 1.00 42.24 N ATOM 739 CA ILE A 48 -1.466 1.009 -1.789 1.00 50.21 C ATOM 740 C ILE A 48 -2.003 0.770 -0.382 1.00 50.34 C ATOM 741 O ILE A 48 -2.028 -0.363 0.100 1.00 34.34 O ATOM 742 CB ILE A 48 -2.620 0.860 -2.798 1.00 60.53 C ATOM 743 CG1 ILE A 48 -2.085 0.927 -4.231 1.00 4.14 C ATOM 744 CG2 ILE A 48 -3.669 1.937 -2.568 1.00 13.31 C ATOM 745 CD1 ILE A 48 -1.867 -0.431 -4.859 1.00 44.34 C ATOM 0 H ILE A 48 -0.652 -0.870 -2.238 1.00 42.24 H new ATOM 0 HA ILE A 48 -1.064 2.020 -1.855 1.00 50.21 H new ATOM 0 HB ILE A 48 -3.089 -0.113 -2.649 1.00 60.53 H new ATOM 0 HG12 ILE A 48 -2.785 1.494 -4.845 1.00 4.14 H new ATOM 0 HG13 ILE A 48 -1.143 1.475 -4.233 1.00 4.14 H new ATOM 0 HG21 ILE A 48 -4.477 1.817 -3.289 1.00 13.31 H new ATOM 0 HG22 ILE A 48 -4.068 1.847 -1.558 1.00 13.31 H new ATOM 0 HG23 ILE A 48 -3.215 2.920 -2.692 1.00 13.31 H new ATOM 0 HD11 ILE A 48 -1.487 -0.306 -5.873 1.00 44.34 H new ATOM 0 HD12 ILE A 48 -1.144 -0.993 -4.268 1.00 44.34 H new ATOM 0 HD13 ILE A 48 -2.812 -0.974 -4.889 1.00 44.34 H new ATOM 757 N CYS A 49 -2.432 1.844 0.272 1.00 73.02 N ATOM 758 CA CYS A 49 -2.971 1.752 1.624 1.00 3.03 C ATOM 759 C CYS A 49 -4.462 2.074 1.638 1.00 32.14 C ATOM 760 O CYS A 49 -4.932 2.923 0.881 1.00 64.15 O ATOM 761 CB CYS A 49 -2.222 2.704 2.559 1.00 32.24 C ATOM 762 SG CYS A 49 -0.414 2.689 2.345 1.00 64.43 S ATOM 0 H CYS A 49 -2.417 2.789 -0.112 1.00 73.02 H new ATOM 0 HA CYS A 49 -2.836 0.729 1.974 1.00 3.03 H new ATOM 0 HB2 CYS A 49 -2.588 3.718 2.396 1.00 32.24 H new ATOM 0 HB3 CYS A 49 -2.457 2.442 3.591 1.00 32.24 H new ATOM 767 N ASP A 50 -5.200 1.391 2.506 1.00 55.00 N ATOM 768 CA ASP A 50 -6.639 1.605 2.622 1.00 62.31 C ATOM 769 C ASP A 50 -7.016 2.014 4.042 1.00 65.20 C ATOM 770 O ASP A 50 -6.902 1.221 4.978 1.00 5.11 O ATOM 771 CB ASP A 50 -7.398 0.338 2.224 1.00 2.22 C ATOM 772 CG ASP A 50 -6.730 -0.402 1.081 1.00 14.34 C ATOM 773 OD1 ASP A 50 -7.051 -0.103 -0.088 1.00 14.13 O ATOM 774 OD2 ASP A 50 -5.887 -1.280 1.357 1.00 24.44 O ATOM 0 H ASP A 50 -4.826 0.685 3.140 1.00 55.00 H new ATOM 0 HA ASP A 50 -6.916 2.413 1.946 1.00 62.31 H new ATOM 0 HB2 ASP A 50 -7.473 -0.324 3.087 1.00 2.22 H new ATOM 0 HB3 ASP A 50 -8.415 0.603 1.936 1.00 2.22 H new ATOM 779 N TYR A 51 -7.463 3.254 4.196 1.00 5.55 N ATOM 780 CA TYR A 51 -7.853 3.770 5.504 1.00 64.31 C ATOM 781 C TYR A 51 -9.340 4.105 5.536 1.00 73.23 C ATOM 782 O TYR A 51 -9.795 5.030 4.862 1.00 72.34 O ATOM 783 CB TYR A 51 -7.031 5.012 5.852 1.00 41.24 C ATOM 784 CG TYR A 51 -7.371 5.607 7.199 1.00 75.31 C ATOM 785 CD1 TYR A 51 -7.552 4.794 8.312 1.00 11.24 C ATOM 786 CD2 TYR A 51 -7.515 6.978 7.359 1.00 0.45 C ATOM 787 CE1 TYR A 51 -7.864 5.332 9.546 1.00 51.35 C ATOM 788 CE2 TYR A 51 -7.825 7.525 8.590 1.00 54.32 C ATOM 789 CZ TYR A 51 -7.999 6.698 9.679 1.00 13.22 C ATOM 790 OH TYR A 51 -8.311 7.239 10.906 1.00 31.03 O ATOM 0 H TYR A 51 -7.565 3.922 3.432 1.00 5.55 H new ATOM 0 HA TYR A 51 -7.658 2.995 6.245 1.00 64.31 H new ATOM 0 HB2 TYR A 51 -5.972 4.753 5.836 1.00 41.24 H new ATOM 0 HB3 TYR A 51 -7.186 5.767 5.081 1.00 41.24 H new ATOM 0 HD1 TYR A 51 -7.447 3.724 8.211 1.00 11.24 H new ATOM 0 HD2 TYR A 51 -7.383 7.629 6.507 1.00 0.45 H new ATOM 0 HE1 TYR A 51 -8.001 4.687 10.401 1.00 51.35 H new ATOM 0 HE2 TYR A 51 -7.930 8.594 8.698 1.00 54.32 H new ATOM 0 HH TYR A 51 -8.368 8.214 10.828 1.00 31.03 H new ATOM 800 N CYS A 52 -10.095 3.347 6.324 1.00 64.53 N ATOM 801 CA CYS A 52 -11.531 3.561 6.446 1.00 23.23 C ATOM 802 C CYS A 52 -11.865 4.276 7.752 1.00 20.31 C ATOM 803 O CYS A 52 -10.993 4.494 8.592 1.00 11.21 O ATOM 804 CB CYS A 52 -12.275 2.226 6.378 1.00 73.12 C ATOM 805 SG CYS A 52 -12.263 1.452 4.729 1.00 63.41 S ATOM 0 H CYS A 52 -9.735 2.578 6.888 1.00 64.53 H new ATOM 0 HA CYS A 52 -11.851 4.190 5.615 1.00 23.23 H new ATOM 0 HB2 CYS A 52 -11.829 1.537 7.095 1.00 73.12 H new ATOM 0 HB3 CYS A 52 -13.309 2.382 6.687 1.00 73.12 H new ATOM 0 HG CYS A 52 -12.914 0.328 4.773 1.00 63.41 H new