USER MOD reduce.3.24.130724 H: found=0, std=0, add=367, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 370 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 Single : A 91 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 95 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0632) USER MOD Single : A 96 TYR OH : rot 180:sc= 0 USER MOD Single : A 97 SER OG : rot -79:sc= 0.733 USER MOD Single : A 98 TYR OH : rot 180:sc= -0.0427 USER MOD Single : A 102 ASN : amide:sc= 0.73 K(o=0.73,f=-0.0059) USER MOD Single : A 105 THR OG1 : rot 43:sc= 0.358 USER MOD Single : A 106 LYS NZ :NH3+ 155:sc= 1.29 (180deg=-0.664) USER MOD Single : A 107 THR OG1 : rot 180:sc= 0 USER MOD Single : A 109 THR OG1 : rot 180:sc= 0.107 USER MOD Single : A 111 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 114 THR OG1 : rot 180:sc= 0 USER MOD Single : A 119 LYS NZ :NH3+ -173:sc= -0.109 (180deg=-0.248) USER MOD Single : A 120 LYS NZ :NH3+ 142:sc= 2.49 (180deg=1.17) USER MOD Single : A 122 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 125 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 127 LYS NZ :NH3+ -170:sc= 1.25 (180deg=1.23) USER MOD Single : A 128 SER OG : rot -59:sc= 0.54 USER MOD Single : A 135 LYS NZ :NH3+ -147:sc= -0.054 (180deg=-0.676!) USER MOD Single : A 136 GLN : amide:sc= 0.401 X(o=0.4,f=0.18) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 90 -3.233 -8.041 -4.124 1.00 0.00 N ATOM 2 CA ALA A 90 -2.035 -8.148 -4.975 1.00 0.00 C ATOM 3 C ALA A 90 -2.218 -7.316 -6.242 1.00 0.00 C ATOM 4 O ALA A 90 -3.246 -6.661 -6.399 1.00 0.00 O ATOM 5 CB ALA A 90 -1.765 -9.613 -5.326 1.00 0.00 C ATOM 0 HA ALA A 90 -1.175 -7.762 -4.428 1.00 0.00 H new ATOM 0 HB1 ALA A 90 -0.877 -9.679 -5.955 1.00 0.00 H new ATOM 0 HB2 ALA A 90 -1.604 -10.183 -4.411 1.00 0.00 H new ATOM 0 HB3 ALA A 90 -2.621 -10.022 -5.862 1.00 0.00 H new ATOM 13 N GLN A 91 -1.211 -7.357 -7.136 1.00 0.00 N ATOM 14 CA GLN A 91 -1.215 -6.620 -8.407 1.00 0.00 C ATOM 15 C GLN A 91 -1.864 -5.237 -8.253 1.00 0.00 C ATOM 16 O GLN A 91 -2.758 -4.873 -9.016 1.00 0.00 O ATOM 17 CB GLN A 91 -1.900 -7.458 -9.509 1.00 0.00 C ATOM 18 CG GLN A 91 -3.313 -7.889 -9.092 1.00 0.00 C ATOM 19 CD GLN A 91 -4.031 -8.573 -10.249 1.00 0.00 C ATOM 20 OE1 GLN A 91 -4.247 -9.781 -10.222 1.00 0.00 O ATOM 21 NE2 GLN A 91 -4.400 -7.798 -11.269 1.00 0.00 N ATOM 0 H GLN A 91 -0.366 -7.909 -6.991 1.00 0.00 H new ATOM 0 HA GLN A 91 -0.182 -6.448 -8.709 1.00 0.00 H new ATOM 0 HB2 GLN A 91 -1.953 -6.877 -10.430 1.00 0.00 H new ATOM 0 HB3 GLN A 91 -1.298 -8.341 -9.723 1.00 0.00 H new ATOM 0 HG2 GLN A 91 -3.255 -8.568 -8.241 1.00 0.00 H new ATOM 0 HG3 GLN A 91 -3.883 -7.019 -8.767 1.00 0.00 H new ATOM 0 HE21 GLN A 91 -4.199 -6.798 -11.248 1.00 0.00 H new ATOM 0 HE22 GLN A 91 -4.883 -8.205 -12.070 1.00 0.00 H new ATOM 30 N ARG A 92 -1.395 -4.465 -7.265 1.00 0.00 N ATOM 31 CA ARG A 92 -1.900 -3.124 -7.016 1.00 0.00 C ATOM 32 C ARG A 92 -0.843 -2.334 -6.236 1.00 0.00 C ATOM 33 O ARG A 92 -0.058 -2.934 -5.498 1.00 0.00 O ATOM 34 CB ARG A 92 -3.228 -3.208 -6.240 1.00 0.00 C ATOM 35 CG ARG A 92 -2.981 -3.647 -4.792 1.00 0.00 C ATOM 36 CD ARG A 92 -4.324 -3.864 -4.091 1.00 0.00 C ATOM 37 NE ARG A 92 -4.135 -4.095 -2.654 1.00 0.00 N ATOM 38 CZ ARG A 92 -5.159 -4.284 -1.799 1.00 0.00 C ATOM 39 NH1 ARG A 92 -6.422 -4.274 -2.248 1.00 0.00 N ATOM 40 NH2 ARG A 92 -4.916 -4.481 -0.497 1.00 0.00 N ATOM 0 H ARG A 92 -0.658 -4.757 -6.623 1.00 0.00 H new ATOM 0 HA ARG A 92 -2.095 -2.609 -7.956 1.00 0.00 H new ATOM 0 HB2 ARG A 92 -3.724 -2.238 -6.252 1.00 0.00 H new ATOM 0 HB3 ARG A 92 -3.898 -3.914 -6.730 1.00 0.00 H new ATOM 0 HG2 ARG A 92 -2.396 -4.566 -4.774 1.00 0.00 H new ATOM 0 HG3 ARG A 92 -2.401 -2.890 -4.265 1.00 0.00 H new ATOM 0 HD2 ARG A 92 -4.962 -2.993 -4.242 1.00 0.00 H new ATOM 0 HD3 ARG A 92 -4.837 -4.717 -4.536 1.00 0.00 H new ATOM 0 HE ARG A 92 -3.184 -4.113 -2.285 1.00 0.00 H new ATOM 0 HH11 ARG A 92 -6.610 -4.123 -3.239 1.00 0.00 H new ATOM 0 HH12 ARG A 92 -7.195 -4.417 -1.599 1.00 0.00 H new ATOM 0 HH21 ARG A 92 -3.956 -4.488 -0.153 1.00 0.00 H new ATOM 0 HH22 ARG A 92 -5.691 -4.624 0.151 1.00 0.00 H new ATOM 54 N PRO A 93 -0.809 -0.994 -6.388 1.00 0.00 N ATOM 55 CA PRO A 93 0.148 -0.160 -5.690 1.00 0.00 C ATOM 56 C PRO A 93 -0.017 -0.309 -4.178 1.00 0.00 C ATOM 57 O PRO A 93 -1.139 -0.383 -3.678 1.00 0.00 O ATOM 58 CB PRO A 93 -0.134 1.276 -6.144 1.00 0.00 C ATOM 59 CG PRO A 93 -1.348 1.220 -7.080 1.00 0.00 C ATOM 60 CD PRO A 93 -1.709 -0.256 -7.251 1.00 0.00 C ATOM 0 HA PRO A 93 1.175 -0.445 -5.918 1.00 0.00 H new ATOM 0 HB2 PRO A 93 -0.337 1.919 -5.287 1.00 0.00 H new ATOM 0 HB3 PRO A 93 0.731 1.695 -6.659 1.00 0.00 H new ATOM 0 HG2 PRO A 93 -2.186 1.776 -6.660 1.00 0.00 H new ATOM 0 HG3 PRO A 93 -1.115 1.675 -8.043 1.00 0.00 H new ATOM 0 HD2 PRO A 93 -2.748 -0.437 -6.976 1.00 0.00 H new ATOM 0 HD3 PRO A 93 -1.595 -0.567 -8.289 1.00 0.00 H new ATOM 68 N ALA A 94 1.106 -0.355 -3.453 1.00 0.00 N ATOM 69 CA ALA A 94 1.087 -0.491 -2.005 1.00 0.00 C ATOM 70 C ALA A 94 0.488 0.766 -1.377 1.00 0.00 C ATOM 71 O ALA A 94 -0.489 0.686 -0.636 1.00 0.00 O ATOM 72 CB ALA A 94 2.512 -0.724 -1.500 1.00 0.00 C ATOM 0 H ALA A 94 2.042 -0.299 -3.855 1.00 0.00 H new ATOM 0 HA ALA A 94 0.470 -1.344 -1.721 1.00 0.00 H new ATOM 0 HB1 ALA A 94 2.501 -0.826 -0.415 1.00 0.00 H new ATOM 0 HB2 ALA A 94 2.912 -1.634 -1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 94 3.140 0.123 -1.778 1.00 0.00 H new ATOM 78 N LYS A 95 1.082 1.926 -1.683 1.00 0.00 N ATOM 79 CA LYS A 95 0.618 3.203 -1.164 1.00 0.00 C ATOM 80 C LYS A 95 1.269 4.333 -1.959 1.00 0.00 C ATOM 81 O LYS A 95 0.578 5.170 -2.532 1.00 0.00 O ATOM 82 CB LYS A 95 0.965 3.308 0.329 1.00 0.00 C ATOM 83 CG LYS A 95 0.342 4.575 0.922 1.00 0.00 C ATOM 84 CD LYS A 95 0.550 4.581 2.439 1.00 0.00 C ATOM 85 CE LYS A 95 0.000 5.878 3.041 1.00 0.00 C ATOM 86 NZ LYS A 95 -1.473 5.914 2.979 1.00 0.00 N ATOM 0 H LYS A 95 1.894 1.998 -2.296 1.00 0.00 H new ATOM 0 HA LYS A 95 -0.464 3.281 -1.269 1.00 0.00 H new ATOM 0 HB2 LYS A 95 0.598 2.429 0.859 1.00 0.00 H new ATOM 0 HB3 LYS A 95 2.047 3.329 0.459 1.00 0.00 H new ATOM 0 HG2 LYS A 95 0.798 5.460 0.478 1.00 0.00 H new ATOM 0 HG3 LYS A 95 -0.722 4.614 0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 95 0.049 3.722 2.886 1.00 0.00 H new ATOM 0 HD3 LYS A 95 1.611 4.486 2.669 1.00 0.00 H new ATOM 0 HE2 LYS A 95 0.325 5.967 4.078 1.00 0.00 H new ATOM 0 HE3 LYS A 95 0.410 6.733 2.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 95 -1.823 6.736 3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 95 -1.777 5.990 1.987 1.00 0.00 H new ATOM 0 HZ3 LYS A 95 -1.859 5.042 3.394 1.00 0.00 H new ATOM 100 N TYR A 96 2.606 4.341 -1.990 1.00 0.00 N ATOM 101 CA TYR A 96 3.373 5.342 -2.713 1.00 0.00 C ATOM 102 C TYR A 96 4.833 4.890 -2.788 1.00 0.00 C ATOM 103 O TYR A 96 5.188 3.843 -2.237 1.00 0.00 O ATOM 104 CB TYR A 96 3.253 6.704 -2.007 1.00 0.00 C ATOM 105 CG TYR A 96 2.293 7.662 -2.680 1.00 0.00 C ATOM 106 CD1 TYR A 96 2.481 8.003 -4.027 1.00 0.00 C ATOM 107 CD2 TYR A 96 1.226 8.226 -1.956 1.00 0.00 C ATOM 108 CE1 TYR A 96 1.606 8.900 -4.658 1.00 0.00 C ATOM 109 CE2 TYR A 96 0.349 9.126 -2.587 1.00 0.00 C ATOM 110 CZ TYR A 96 0.539 9.461 -3.939 1.00 0.00 C ATOM 111 OH TYR A 96 -0.310 10.334 -4.553 1.00 0.00 O ATOM 0 H TYR A 96 3.181 3.648 -1.511 1.00 0.00 H new ATOM 0 HA TYR A 96 2.984 5.452 -3.725 1.00 0.00 H new ATOM 0 HB2 TYR A 96 2.928 6.542 -0.979 1.00 0.00 H new ATOM 0 HB3 TYR A 96 4.239 7.166 -1.961 1.00 0.00 H new ATOM 0 HD1 TYR A 96 3.303 7.573 -4.581 1.00 0.00 H new ATOM 0 HD2 TYR A 96 1.081 7.968 -0.917 1.00 0.00 H new ATOM 0 HE1 TYR A 96 1.753 9.159 -5.696 1.00 0.00 H new ATOM 0 HE2 TYR A 96 -0.470 9.560 -2.033 1.00 0.00 H new ATOM 0 HH TYR A 96 -0.994 10.628 -3.916 1.00 0.00 H new ATOM 121 N SER A 97 5.675 5.673 -3.474 1.00 0.00 N ATOM 122 CA SER A 97 7.085 5.348 -3.641 1.00 0.00 C ATOM 123 C SER A 97 7.933 6.620 -3.518 1.00 0.00 C ATOM 124 O SER A 97 7.407 7.722 -3.619 1.00 0.00 O ATOM 125 CB SER A 97 7.259 4.684 -5.020 1.00 0.00 C ATOM 126 OG SER A 97 8.330 5.274 -5.725 1.00 0.00 O ATOM 0 H SER A 97 5.394 6.544 -3.924 1.00 0.00 H new ATOM 0 HA SER A 97 7.420 4.660 -2.865 1.00 0.00 H new ATOM 0 HB2 SER A 97 7.443 3.617 -4.895 1.00 0.00 H new ATOM 0 HB3 SER A 97 6.339 4.783 -5.596 1.00 0.00 H new ATOM 0 HG SER A 97 8.035 6.121 -6.119 1.00 0.00 H new ATOM 132 N TYR A 98 9.250 6.461 -3.309 1.00 0.00 N ATOM 133 CA TYR A 98 10.168 7.591 -3.257 1.00 0.00 C ATOM 134 C TYR A 98 11.607 7.111 -3.461 1.00 0.00 C ATOM 135 O TYR A 98 11.895 5.923 -3.311 1.00 0.00 O ATOM 136 CB TYR A 98 10.019 8.396 -1.945 1.00 0.00 C ATOM 137 CG TYR A 98 9.855 7.595 -0.656 1.00 0.00 C ATOM 138 CD1 TYR A 98 10.657 6.468 -0.378 1.00 0.00 C ATOM 139 CD2 TYR A 98 8.914 8.026 0.299 1.00 0.00 C ATOM 140 CE1 TYR A 98 10.506 5.777 0.838 1.00 0.00 C ATOM 141 CE2 TYR A 98 8.768 7.336 1.515 1.00 0.00 C ATOM 142 CZ TYR A 98 9.562 6.213 1.784 1.00 0.00 C ATOM 143 OH TYR A 98 9.427 5.553 2.971 1.00 0.00 O ATOM 0 H TYR A 98 9.696 5.554 -3.174 1.00 0.00 H new ATOM 0 HA TYR A 98 9.912 8.271 -4.070 1.00 0.00 H new ATOM 0 HB2 TYR A 98 10.896 9.035 -1.838 1.00 0.00 H new ATOM 0 HB3 TYR A 98 9.156 9.054 -2.047 1.00 0.00 H new ATOM 0 HD1 TYR A 98 11.388 6.135 -1.100 1.00 0.00 H new ATOM 0 HD2 TYR A 98 8.301 8.892 0.096 1.00 0.00 H new ATOM 0 HE1 TYR A 98 11.116 4.910 1.045 1.00 0.00 H new ATOM 0 HE2 TYR A 98 8.044 7.672 2.242 1.00 0.00 H new ATOM 0 HH TYR A 98 8.731 5.986 3.509 1.00 0.00 H new ATOM 153 N VAL A 99 12.500 8.049 -3.804 1.00 0.00 N ATOM 154 CA VAL A 99 13.914 7.758 -4.021 1.00 0.00 C ATOM 155 C VAL A 99 14.733 8.522 -2.983 1.00 0.00 C ATOM 156 O VAL A 99 14.297 9.571 -2.507 1.00 0.00 O ATOM 157 CB VAL A 99 14.324 8.159 -5.452 1.00 0.00 C ATOM 158 CG1 VAL A 99 13.481 7.386 -6.468 1.00 0.00 C ATOM 159 CG2 VAL A 99 14.122 9.664 -5.670 1.00 0.00 C ATOM 0 H VAL A 99 12.257 9.031 -3.938 1.00 0.00 H new ATOM 0 HA VAL A 99 14.099 6.690 -3.910 1.00 0.00 H new ATOM 0 HB VAL A 99 15.379 7.919 -5.588 1.00 0.00 H new ATOM 0 HG11 VAL A 99 13.775 7.673 -7.478 1.00 0.00 H new ATOM 0 HG12 VAL A 99 13.640 6.316 -6.334 1.00 0.00 H new ATOM 0 HG13 VAL A 99 12.427 7.617 -6.317 1.00 0.00 H new ATOM 0 HG21 VAL A 99 14.417 9.927 -6.686 1.00 0.00 H new ATOM 0 HG22 VAL A 99 13.072 9.916 -5.520 1.00 0.00 H new ATOM 0 HG23 VAL A 99 14.733 10.220 -4.959 1.00 0.00 H new ATOM 169 N ASP A 100 15.913 8.000 -2.625 1.00 0.00 N ATOM 170 CA ASP A 100 16.754 8.634 -1.616 1.00 0.00 C ATOM 171 C ASP A 100 18.142 7.994 -1.613 1.00 0.00 C ATOM 172 O ASP A 100 19.056 8.497 -2.264 1.00 0.00 O ATOM 173 CB ASP A 100 16.074 8.502 -0.241 1.00 0.00 C ATOM 174 CG ASP A 100 17.015 8.904 0.889 1.00 0.00 C ATOM 175 OD1 ASP A 100 17.416 10.086 0.901 1.00 0.00 O ATOM 176 OD2 ASP A 100 17.313 8.016 1.718 1.00 0.00 O ATOM 0 H ASP A 100 16.301 7.144 -3.020 1.00 0.00 H new ATOM 0 HA ASP A 100 16.878 9.692 -1.845 1.00 0.00 H new ATOM 0 HB2 ASP A 100 15.182 9.128 -0.213 1.00 0.00 H new ATOM 0 HB3 ASP A 100 15.746 7.473 -0.094 1.00 0.00 H new ATOM 181 N GLU A 101 18.290 6.886 -0.875 1.00 0.00 N ATOM 182 CA GLU A 101 19.550 6.161 -0.775 1.00 0.00 C ATOM 183 C GLU A 101 20.112 5.902 -2.169 1.00 0.00 C ATOM 184 O GLU A 101 21.290 6.148 -2.424 1.00 0.00 O ATOM 185 CB GLU A 101 19.284 4.845 -0.040 1.00 0.00 C ATOM 186 CG GLU A 101 20.590 4.096 0.226 1.00 0.00 C ATOM 187 CD GLU A 101 20.298 2.657 0.620 1.00 0.00 C ATOM 188 OE1 GLU A 101 19.442 2.480 1.517 1.00 0.00 O ATOM 189 OE2 GLU A 101 20.924 1.762 0.012 1.00 0.00 O ATOM 0 H GLU A 101 17.533 6.471 -0.331 1.00 0.00 H new ATOM 0 HA GLU A 101 20.286 6.745 -0.223 1.00 0.00 H new ATOM 0 HB2 GLU A 101 18.777 5.047 0.904 1.00 0.00 H new ATOM 0 HB3 GLU A 101 18.616 4.221 -0.634 1.00 0.00 H new ATOM 0 HG2 GLU A 101 21.218 4.117 -0.665 1.00 0.00 H new ATOM 0 HG3 GLU A 101 21.147 4.592 1.020 1.00 0.00 H new ATOM 196 N ASN A 102 19.252 5.408 -3.065 1.00 0.00 N ATOM 197 CA ASN A 102 19.629 5.120 -4.436 1.00 0.00 C ATOM 198 C ASN A 102 18.631 5.792 -5.370 1.00 0.00 C ATOM 199 O ASN A 102 17.580 6.261 -4.925 1.00 0.00 O ATOM 200 CB ASN A 102 19.638 3.601 -4.654 1.00 0.00 C ATOM 201 CG ASN A 102 20.549 2.908 -3.642 1.00 0.00 C ATOM 202 OD1 ASN A 102 21.762 2.864 -3.824 1.00 0.00 O ATOM 203 ND2 ASN A 102 19.958 2.365 -2.574 1.00 0.00 N ATOM 0 H ASN A 102 18.277 5.199 -2.852 1.00 0.00 H new ATOM 0 HA ASN A 102 20.627 5.504 -4.644 1.00 0.00 H new ATOM 0 HB2 ASN A 102 18.624 3.211 -4.563 1.00 0.00 H new ATOM 0 HB3 ASN A 102 19.976 3.377 -5.666 1.00 0.00 H new ATOM 0 HD21 ASN A 102 20.519 1.889 -1.868 1.00 0.00 H new ATOM 0 HD22 ASN A 102 18.946 2.426 -2.465 1.00 0.00 H new ATOM 210 N GLY A 103 18.954 5.833 -6.666 1.00 0.00 N ATOM 211 CA GLY A 103 18.072 6.422 -7.661 1.00 0.00 C ATOM 212 C GLY A 103 16.825 5.553 -7.850 1.00 0.00 C ATOM 213 O GLY A 103 15.866 5.979 -8.492 1.00 0.00 O ATOM 0 H GLY A 103 19.825 5.462 -7.045 1.00 0.00 H new ATOM 0 HA2 GLY A 103 17.780 7.425 -7.350 1.00 0.00 H new ATOM 0 HA3 GLY A 103 18.600 6.524 -8.609 1.00 0.00 H new ATOM 217 N GLU A 104 16.844 4.337 -7.288 1.00 0.00 N ATOM 218 CA GLU A 104 15.729 3.414 -7.391 1.00 0.00 C ATOM 219 C GLU A 104 14.716 3.720 -6.294 1.00 0.00 C ATOM 220 O GLU A 104 15.066 4.272 -5.250 1.00 0.00 O ATOM 221 CB GLU A 104 16.245 1.977 -7.270 1.00 0.00 C ATOM 222 CG GLU A 104 17.198 1.665 -8.429 1.00 0.00 C ATOM 223 CD GLU A 104 17.695 0.228 -8.346 1.00 0.00 C ATOM 224 OE1 GLU A 104 18.649 0.003 -7.570 1.00 0.00 O ATOM 225 OE2 GLU A 104 17.113 -0.617 -9.059 1.00 0.00 O ATOM 0 H GLU A 104 17.634 3.976 -6.753 1.00 0.00 H new ATOM 0 HA GLU A 104 15.239 3.527 -8.358 1.00 0.00 H new ATOM 0 HB2 GLU A 104 16.760 1.845 -6.319 1.00 0.00 H new ATOM 0 HB3 GLU A 104 15.408 1.279 -7.278 1.00 0.00 H new ATOM 0 HG2 GLU A 104 16.688 1.824 -9.379 1.00 0.00 H new ATOM 0 HG3 GLU A 104 18.045 2.350 -8.404 1.00 0.00 H new ATOM 232 N THR A 105 13.454 3.360 -6.534 1.00 0.00 N ATOM 233 CA THR A 105 12.386 3.609 -5.586 1.00 0.00 C ATOM 234 C THR A 105 12.501 2.648 -4.405 1.00 0.00 C ATOM 235 O THR A 105 12.397 1.435 -4.583 1.00 0.00 O ATOM 236 CB THR A 105 11.042 3.437 -6.292 1.00 0.00 C ATOM 237 OG1 THR A 105 11.014 2.189 -6.953 1.00 0.00 O ATOM 238 CG2 THR A 105 10.849 4.559 -7.313 1.00 0.00 C ATOM 0 H THR A 105 13.153 2.891 -7.388 1.00 0.00 H new ATOM 0 HA THR A 105 12.461 4.627 -5.204 1.00 0.00 H new ATOM 0 HB THR A 105 10.240 3.478 -5.555 1.00 0.00 H new ATOM 0 HG1 THR A 105 11.404 1.503 -6.372 1.00 0.00 H new ATOM 0 HG21 THR A 105 9.890 4.433 -7.815 1.00 0.00 H new ATOM 0 HG22 THR A 105 10.868 5.522 -6.803 1.00 0.00 H new ATOM 0 HG23 THR A 105 11.651 4.522 -8.050 1.00 0.00 H new ATOM 246 N LYS A 106 12.709 3.194 -3.201 1.00 0.00 N ATOM 247 CA LYS A 106 12.827 2.385 -1.997 1.00 0.00 C ATOM 248 C LYS A 106 11.457 1.838 -1.591 1.00 0.00 C ATOM 249 O LYS A 106 11.387 0.816 -0.918 1.00 0.00 O ATOM 250 CB LYS A 106 13.420 3.227 -0.864 1.00 0.00 C ATOM 251 CG LYS A 106 14.866 3.611 -1.199 1.00 0.00 C ATOM 252 CD LYS A 106 15.577 4.126 0.060 1.00 0.00 C ATOM 253 CE LYS A 106 15.878 2.959 1.015 1.00 0.00 C ATOM 254 NZ LYS A 106 16.922 3.320 1.995 1.00 0.00 N ATOM 0 H LYS A 106 12.798 4.197 -3.042 1.00 0.00 H new ATOM 0 HA LYS A 106 13.490 1.543 -2.197 1.00 0.00 H new ATOM 0 HB2 LYS A 106 12.821 4.126 -0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 106 13.391 2.667 0.071 1.00 0.00 H new ATOM 0 HG2 LYS A 106 15.397 2.747 -1.599 1.00 0.00 H new ATOM 0 HG3 LYS A 106 14.877 4.379 -1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 106 16.504 4.627 -0.217 1.00 0.00 H new ATOM 0 HD3 LYS A 106 14.953 4.865 0.562 1.00 0.00 H new ATOM 0 HE2 LYS A 106 14.967 2.673 1.541 1.00 0.00 H new ATOM 0 HE3 LYS A 106 16.201 2.091 0.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 106 16.816 2.733 2.847 1.00 0.00 H new ATOM 0 HZ2 LYS A 106 17.861 3.158 1.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 106 16.825 4.323 2.252 1.00 0.00 H new ATOM 268 N THR A 107 10.378 2.530 -2.007 1.00 0.00 N ATOM 269 CA THR A 107 8.999 2.143 -1.698 1.00 0.00 C ATOM 270 C THR A 107 8.667 2.503 -0.242 1.00 0.00 C ATOM 271 O THR A 107 9.545 2.496 0.620 1.00 0.00 O ATOM 272 CB THR A 107 8.768 0.642 -2.014 1.00 0.00 C ATOM 273 OG1 THR A 107 7.611 0.515 -2.812 1.00 0.00 O ATOM 274 CG2 THR A 107 8.573 -0.182 -0.734 1.00 0.00 C ATOM 0 H THR A 107 10.446 3.378 -2.570 1.00 0.00 H new ATOM 0 HA THR A 107 8.312 2.702 -2.334 1.00 0.00 H new ATOM 0 HB THR A 107 9.648 0.266 -2.535 1.00 0.00 H new ATOM 0 HG1 THR A 107 7.458 -0.431 -3.018 1.00 0.00 H new ATOM 0 HG21 THR A 107 8.414 -1.228 -0.995 1.00 0.00 H new ATOM 0 HG22 THR A 107 9.460 -0.096 -0.107 1.00 0.00 H new ATOM 0 HG23 THR A 107 7.706 0.192 -0.189 1.00 0.00 H new ATOM 282 N TRP A 108 7.392 2.829 0.023 1.00 0.00 N ATOM 283 CA TRP A 108 6.957 3.216 1.360 1.00 0.00 C ATOM 284 C TRP A 108 6.884 1.986 2.263 1.00 0.00 C ATOM 285 O TRP A 108 7.429 1.995 3.360 1.00 0.00 O ATOM 286 CB TRP A 108 5.595 3.918 1.283 1.00 0.00 C ATOM 287 CG TRP A 108 5.634 5.327 0.763 1.00 0.00 C ATOM 288 CD1 TRP A 108 6.454 5.792 -0.196 1.00 0.00 C ATOM 289 CD2 TRP A 108 4.822 6.478 1.159 1.00 0.00 C ATOM 290 NE1 TRP A 108 6.220 7.121 -0.447 1.00 0.00 N ATOM 291 CE2 TRP A 108 5.216 7.603 0.367 1.00 0.00 C ATOM 292 CE3 TRP A 108 3.787 6.693 2.102 1.00 0.00 C ATOM 293 CZ2 TRP A 108 4.617 8.859 0.497 1.00 0.00 C ATOM 294 CZ3 TRP A 108 3.183 7.963 2.238 1.00 0.00 C ATOM 295 CH2 TRP A 108 3.597 9.041 1.436 1.00 0.00 C ATOM 0 H TRP A 108 6.649 2.830 -0.676 1.00 0.00 H new ATOM 0 HA TRP A 108 7.680 3.911 1.786 1.00 0.00 H new ATOM 0 HB2 TRP A 108 4.936 3.330 0.645 1.00 0.00 H new ATOM 0 HB3 TRP A 108 5.151 3.926 2.278 1.00 0.00 H new ATOM 0 HD1 TRP A 108 7.200 5.197 -0.703 1.00 0.00 H new ATOM 0 HE1 TRP A 108 6.720 7.677 -1.141 1.00 0.00 H new ATOM 0 HE3 TRP A 108 3.455 5.876 2.725 1.00 0.00 H new ATOM 0 HZ2 TRP A 108 4.939 9.683 -0.123 1.00 0.00 H new ATOM 0 HZ3 TRP A 108 2.397 8.107 2.964 1.00 0.00 H new ATOM 0 HH2 TRP A 108 3.128 10.008 1.545 1.00 0.00 H new ATOM 306 N THR A 109 6.214 0.926 1.804 1.00 0.00 N ATOM 307 CA THR A 109 6.099 -0.301 2.585 1.00 0.00 C ATOM 308 C THR A 109 7.469 -1.000 2.647 1.00 0.00 C ATOM 309 O THR A 109 8.482 -0.427 2.247 1.00 0.00 O ATOM 310 CB THR A 109 5.013 -1.202 1.964 1.00 0.00 C ATOM 311 OG1 THR A 109 4.791 -2.323 2.796 1.00 0.00 O ATOM 312 CG2 THR A 109 5.435 -1.677 0.569 1.00 0.00 C ATOM 0 H THR A 109 5.746 0.896 0.898 1.00 0.00 H new ATOM 0 HA THR A 109 5.798 -0.076 3.608 1.00 0.00 H new ATOM 0 HB THR A 109 4.094 -0.623 1.873 1.00 0.00 H new ATOM 0 HG1 THR A 109 4.099 -2.893 2.400 1.00 0.00 H new ATOM 0 HG21 THR A 109 4.654 -2.311 0.149 1.00 0.00 H new ATOM 0 HG22 THR A 109 5.588 -0.814 -0.078 1.00 0.00 H new ATOM 0 HG23 THR A 109 6.363 -2.244 0.643 1.00 0.00 H new ATOM 320 N GLY A 110 7.501 -2.235 3.153 1.00 0.00 N ATOM 321 CA GLY A 110 8.739 -2.989 3.263 1.00 0.00 C ATOM 322 C GLY A 110 9.565 -2.478 4.440 1.00 0.00 C ATOM 323 O GLY A 110 9.618 -3.122 5.486 1.00 0.00 O ATOM 0 H GLY A 110 6.677 -2.731 3.493 1.00 0.00 H new ATOM 0 HA2 GLY A 110 8.518 -4.048 3.397 1.00 0.00 H new ATOM 0 HA3 GLY A 110 9.312 -2.898 2.340 1.00 0.00 H new ATOM 327 N GLN A 111 10.217 -1.317 4.268 1.00 0.00 N ATOM 328 CA GLN A 111 11.042 -0.731 5.316 1.00 0.00 C ATOM 329 C GLN A 111 11.239 0.769 5.065 1.00 0.00 C ATOM 330 O GLN A 111 12.312 1.310 5.331 1.00 0.00 O ATOM 331 CB GLN A 111 12.394 -1.463 5.361 1.00 0.00 C ATOM 332 CG GLN A 111 13.027 -1.311 6.750 1.00 0.00 C ATOM 333 CD GLN A 111 14.435 -1.894 6.770 1.00 0.00 C ATOM 334 OE1 GLN A 111 14.679 -2.915 7.407 1.00 0.00 O ATOM 335 NE2 GLN A 111 15.363 -1.240 6.072 1.00 0.00 N ATOM 0 H GLN A 111 10.183 -0.770 3.407 1.00 0.00 H new ATOM 0 HA GLN A 111 10.544 -0.844 6.279 1.00 0.00 H new ATOM 0 HB2 GLN A 111 12.253 -2.519 5.130 1.00 0.00 H new ATOM 0 HB3 GLN A 111 13.062 -1.057 4.601 1.00 0.00 H new ATOM 0 HG2 GLN A 111 13.061 -0.257 7.026 1.00 0.00 H new ATOM 0 HG3 GLN A 111 12.409 -1.815 7.493 1.00 0.00 H new ATOM 0 HE21 GLN A 111 15.113 -0.395 5.558 1.00 0.00 H new ATOM 0 HE22 GLN A 111 16.323 -1.584 6.052 1.00 0.00 H new ATOM 344 N GLY A 112 10.199 1.440 4.556 1.00 0.00 N ATOM 345 CA GLY A 112 10.252 2.870 4.293 1.00 0.00 C ATOM 346 C GLY A 112 9.586 3.622 5.440 1.00 0.00 C ATOM 347 O GLY A 112 10.255 4.343 6.179 1.00 0.00 O ATOM 0 H GLY A 112 9.307 1.005 4.319 1.00 0.00 H new ATOM 0 HA2 GLY A 112 11.288 3.193 4.185 1.00 0.00 H new ATOM 0 HA3 GLY A 112 9.748 3.097 3.354 1.00 0.00 H new ATOM 351 N ARG A 113 8.259 3.433 5.575 1.00 0.00 N ATOM 352 CA ARG A 113 7.436 4.046 6.621 1.00 0.00 C ATOM 353 C ARG A 113 7.793 5.527 6.829 1.00 0.00 C ATOM 354 O ARG A 113 8.285 6.192 5.912 1.00 0.00 O ATOM 355 CB ARG A 113 7.554 3.223 7.926 1.00 0.00 C ATOM 356 CG ARG A 113 8.978 3.287 8.497 1.00 0.00 C ATOM 357 CD ARG A 113 8.964 2.854 9.965 1.00 0.00 C ATOM 358 NE ARG A 113 10.325 2.848 10.523 1.00 0.00 N ATOM 359 CZ ARG A 113 11.022 3.970 10.789 1.00 0.00 C ATOM 360 NH1 ARG A 113 10.459 5.175 10.622 1.00 0.00 N ATOM 361 NH2 ARG A 113 12.286 3.880 11.221 1.00 0.00 N ATOM 0 H ARG A 113 7.724 2.837 4.944 1.00 0.00 H new ATOM 0 HA ARG A 113 6.393 4.030 6.304 1.00 0.00 H new ATOM 0 HB2 ARG A 113 6.847 3.602 8.663 1.00 0.00 H new ATOM 0 HB3 ARG A 113 7.284 2.185 7.730 1.00 0.00 H new ATOM 0 HG2 ARG A 113 9.640 2.639 7.923 1.00 0.00 H new ATOM 0 HG3 ARG A 113 9.370 4.300 8.410 1.00 0.00 H new ATOM 0 HD2 ARG A 113 8.333 3.530 10.542 1.00 0.00 H new ATOM 0 HD3 ARG A 113 8.527 1.859 10.051 1.00 0.00 H new ATOM 0 HE ARG A 113 10.764 1.948 10.719 1.00 0.00 H new ATOM 0 HH11 ARG A 113 9.497 5.247 10.292 1.00 0.00 H new ATOM 0 HH12 ARG A 113 10.993 6.020 10.825 1.00 0.00 H new ATOM 0 HH21 ARG A 113 12.718 2.965 11.348 1.00 0.00 H new ATOM 0 HH22 ARG A 113 12.817 4.727 11.424 1.00 0.00 H new ATOM 375 N THR A 114 7.530 6.039 8.039 1.00 0.00 N ATOM 376 CA THR A 114 7.814 7.417 8.396 1.00 0.00 C ATOM 377 C THR A 114 8.256 7.462 9.864 1.00 0.00 C ATOM 378 O THR A 114 7.846 6.605 10.648 1.00 0.00 O ATOM 379 CB THR A 114 6.552 8.271 8.190 1.00 0.00 C ATOM 380 OG1 THR A 114 5.435 7.610 8.748 1.00 0.00 O ATOM 381 CG2 THR A 114 6.311 8.498 6.697 1.00 0.00 C ATOM 0 H THR A 114 7.112 5.497 8.795 1.00 0.00 H new ATOM 0 HA THR A 114 8.609 7.815 7.766 1.00 0.00 H new ATOM 0 HB THR A 114 6.692 9.233 8.682 1.00 0.00 H new ATOM 0 HG1 THR A 114 4.632 8.157 8.617 1.00 0.00 H new ATOM 0 HG21 THR A 114 5.415 9.104 6.561 1.00 0.00 H new ATOM 0 HG22 THR A 114 7.168 9.015 6.265 1.00 0.00 H new ATOM 0 HG23 THR A 114 6.178 7.537 6.200 1.00 0.00 H new ATOM 389 N PRO A 115 9.087 8.452 10.255 1.00 0.00 N ATOM 390 CA PRO A 115 9.631 9.460 9.366 1.00 0.00 C ATOM 391 C PRO A 115 10.717 8.845 8.483 1.00 0.00 C ATOM 392 O PRO A 115 11.409 7.919 8.909 1.00 0.00 O ATOM 393 CB PRO A 115 10.216 10.537 10.284 1.00 0.00 C ATOM 394 CG PRO A 115 10.266 9.932 11.693 1.00 0.00 C ATOM 395 CD PRO A 115 9.518 8.601 11.629 1.00 0.00 C ATOM 0 HA PRO A 115 8.876 9.875 8.698 1.00 0.00 H new ATOM 0 HB2 PRO A 115 11.212 10.829 9.952 1.00 0.00 H new ATOM 0 HB3 PRO A 115 9.599 11.435 10.270 1.00 0.00 H new ATOM 0 HG2 PRO A 115 11.297 9.781 12.012 1.00 0.00 H new ATOM 0 HG3 PRO A 115 9.803 10.601 12.418 1.00 0.00 H new ATOM 0 HD2 PRO A 115 10.164 7.775 11.927 1.00 0.00 H new ATOM 0 HD3 PRO A 115 8.665 8.599 12.308 1.00 0.00 H new ATOM 403 N ALA A 116 10.861 9.357 7.255 1.00 0.00 N ATOM 404 CA ALA A 116 11.850 8.849 6.314 1.00 0.00 C ATOM 405 C ALA A 116 12.101 9.897 5.224 1.00 0.00 C ATOM 406 O ALA A 116 12.328 11.065 5.533 1.00 0.00 O ATOM 407 CB ALA A 116 11.344 7.527 5.724 1.00 0.00 C ATOM 0 H ALA A 116 10.298 10.127 6.894 1.00 0.00 H new ATOM 0 HA ALA A 116 12.797 8.658 6.818 1.00 0.00 H new ATOM 0 HB1 ALA A 116 12.078 7.139 5.018 1.00 0.00 H new ATOM 0 HB2 ALA A 116 11.195 6.804 6.526 1.00 0.00 H new ATOM 0 HB3 ALA A 116 10.399 7.697 5.208 1.00 0.00 H new ATOM 413 N VAL A 117 12.053 9.480 3.947 1.00 0.00 N ATOM 414 CA VAL A 117 12.272 10.383 2.821 1.00 0.00 C ATOM 415 C VAL A 117 11.250 11.526 2.857 1.00 0.00 C ATOM 416 O VAL A 117 11.511 12.611 2.336 1.00 0.00 O ATOM 417 CB VAL A 117 12.163 9.596 1.504 1.00 0.00 C ATOM 418 CG1 VAL A 117 12.600 10.482 0.334 1.00 0.00 C ATOM 419 CG2 VAL A 117 13.062 8.353 1.559 1.00 0.00 C ATOM 0 H VAL A 117 11.863 8.515 3.676 1.00 0.00 H new ATOM 0 HA VAL A 117 13.270 10.816 2.890 1.00 0.00 H new ATOM 0 HB VAL A 117 11.127 9.288 1.363 1.00 0.00 H new ATOM 0 HG11 VAL A 117 12.521 9.920 -0.597 1.00 0.00 H new ATOM 0 HG12 VAL A 117 11.957 11.361 0.283 1.00 0.00 H new ATOM 0 HG13 VAL A 117 13.633 10.796 0.482 1.00 0.00 H new ATOM 0 HG21 VAL A 117 12.978 7.802 0.622 1.00 0.00 H new ATOM 0 HG22 VAL A 117 14.097 8.659 1.709 1.00 0.00 H new ATOM 0 HG23 VAL A 117 12.749 7.714 2.385 1.00 0.00 H new ATOM 429 N ILE A 118 10.087 11.277 3.480 1.00 0.00 N ATOM 430 CA ILE A 118 9.036 12.278 3.603 1.00 0.00 C ATOM 431 C ILE A 118 9.596 13.560 4.227 1.00 0.00 C ATOM 432 O ILE A 118 9.104 14.644 3.936 1.00 0.00 O ATOM 433 CB ILE A 118 7.883 11.711 4.452 1.00 0.00 C ATOM 434 CG1 ILE A 118 7.369 10.383 3.857 1.00 0.00 C ATOM 435 CG2 ILE A 118 6.737 12.730 4.515 1.00 0.00 C ATOM 436 CD1 ILE A 118 7.087 10.520 2.357 1.00 0.00 C ATOM 0 H ILE A 118 9.858 10.380 3.907 1.00 0.00 H new ATOM 0 HA ILE A 118 8.653 12.525 2.613 1.00 0.00 H new ATOM 0 HB ILE A 118 8.255 11.518 5.458 1.00 0.00 H new ATOM 0 HG12 ILE A 118 8.108 9.598 4.021 1.00 0.00 H new ATOM 0 HG13 ILE A 118 6.459 10.078 4.374 1.00 0.00 H new ATOM 0 HG21 ILE A 118 5.923 12.325 5.116 1.00 0.00 H new ATOM 0 HG22 ILE A 118 7.097 13.655 4.966 1.00 0.00 H new ATOM 0 HG23 ILE A 118 6.376 12.935 3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 118 6.726 9.569 1.966 1.00 0.00 H new ATOM 0 HD12 ILE A 118 6.330 11.288 2.198 1.00 0.00 H new ATOM 0 HD13 ILE A 118 8.004 10.801 1.839 1.00 0.00 H new ATOM 448 N LYS A 119 10.625 13.439 5.078 1.00 0.00 N ATOM 449 CA LYS A 119 11.242 14.600 5.705 1.00 0.00 C ATOM 450 C LYS A 119 11.733 15.560 4.623 1.00 0.00 C ATOM 451 O LYS A 119 11.411 16.744 4.651 1.00 0.00 O ATOM 452 CB LYS A 119 12.414 14.154 6.584 1.00 0.00 C ATOM 453 CG LYS A 119 11.894 13.395 7.811 1.00 0.00 C ATOM 454 CD LYS A 119 13.074 13.000 8.713 1.00 0.00 C ATOM 455 CE LYS A 119 13.191 13.969 9.895 1.00 0.00 C ATOM 456 NZ LYS A 119 13.501 15.338 9.443 1.00 0.00 N ATOM 0 H LYS A 119 11.042 12.547 5.343 1.00 0.00 H new ATOM 0 HA LYS A 119 10.508 15.109 6.330 1.00 0.00 H new ATOM 0 HB2 LYS A 119 13.087 13.516 6.010 1.00 0.00 H new ATOM 0 HB3 LYS A 119 12.991 15.022 6.902 1.00 0.00 H new ATOM 0 HG2 LYS A 119 11.192 14.018 8.366 1.00 0.00 H new ATOM 0 HG3 LYS A 119 11.350 12.504 7.496 1.00 0.00 H new ATOM 0 HD2 LYS A 119 12.935 11.983 9.080 1.00 0.00 H new ATOM 0 HD3 LYS A 119 13.999 13.007 8.136 1.00 0.00 H new ATOM 0 HE2 LYS A 119 12.257 13.973 10.457 1.00 0.00 H new ATOM 0 HE3 LYS A 119 13.971 13.624 10.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 119 13.690 15.942 10.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 119 14.340 15.319 8.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 119 12.692 15.720 8.913 1.00 0.00 H new ATOM 470 N LYS A 120 12.513 15.038 3.669 1.00 0.00 N ATOM 471 CA LYS A 120 13.061 15.838 2.586 1.00 0.00 C ATOM 472 C LYS A 120 11.939 16.362 1.695 1.00 0.00 C ATOM 473 O LYS A 120 11.984 17.508 1.257 1.00 0.00 O ATOM 474 CB LYS A 120 14.055 14.992 1.780 1.00 0.00 C ATOM 475 CG LYS A 120 15.475 15.195 2.325 1.00 0.00 C ATOM 476 CD LYS A 120 16.001 16.576 1.897 1.00 0.00 C ATOM 477 CE LYS A 120 16.247 17.460 3.127 1.00 0.00 C ATOM 478 NZ LYS A 120 16.356 18.877 2.737 1.00 0.00 N ATOM 0 H LYS A 120 12.777 14.053 3.633 1.00 0.00 H new ATOM 0 HA LYS A 120 13.588 16.698 2.999 1.00 0.00 H new ATOM 0 HB2 LYS A 120 13.781 13.939 1.838 1.00 0.00 H new ATOM 0 HB3 LYS A 120 14.016 15.274 0.728 1.00 0.00 H new ATOM 0 HG2 LYS A 120 15.472 15.117 3.412 1.00 0.00 H new ATOM 0 HG3 LYS A 120 16.134 14.412 1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 120 16.927 16.461 1.333 1.00 0.00 H new ATOM 0 HD3 LYS A 120 15.282 17.057 1.234 1.00 0.00 H new ATOM 0 HE2 LYS A 120 15.431 17.335 3.839 1.00 0.00 H new ATOM 0 HE3 LYS A 120 17.161 17.145 3.630 1.00 0.00 H new ATOM 0 HZ1 LYS A 120 15.897 19.471 3.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 120 17.359 19.140 2.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 120 15.889 19.021 1.819 1.00 0.00 H new ATOM 492 N ALA A 121 10.930 15.529 1.425 1.00 0.00 N ATOM 493 CA ALA A 121 9.807 15.938 0.595 1.00 0.00 C ATOM 494 C ALA A 121 9.125 17.157 1.212 1.00 0.00 C ATOM 495 O ALA A 121 8.878 18.140 0.520 1.00 0.00 O ATOM 496 CB ALA A 121 8.825 14.778 0.451 1.00 0.00 C ATOM 0 H ALA A 121 10.873 14.571 1.771 1.00 0.00 H new ATOM 0 HA ALA A 121 10.166 16.212 -0.397 1.00 0.00 H new ATOM 0 HB1 ALA A 121 7.985 15.087 -0.171 1.00 0.00 H new ATOM 0 HB2 ALA A 121 9.329 13.931 -0.014 1.00 0.00 H new ATOM 0 HB3 ALA A 121 8.459 14.487 1.436 1.00 0.00 H new ATOM 502 N MET A 122 8.826 17.090 2.512 1.00 0.00 N ATOM 503 CA MET A 122 8.176 18.184 3.217 1.00 0.00 C ATOM 504 C MET A 122 9.106 19.397 3.275 1.00 0.00 C ATOM 505 O MET A 122 8.648 20.528 3.130 1.00 0.00 O ATOM 506 CB MET A 122 7.794 17.726 4.629 1.00 0.00 C ATOM 507 CG MET A 122 6.652 16.706 4.560 1.00 0.00 C ATOM 508 SD MET A 122 5.069 17.407 4.028 1.00 0.00 S ATOM 509 CE MET A 122 4.070 15.897 4.050 1.00 0.00 C ATOM 0 H MET A 122 9.028 16.279 3.097 1.00 0.00 H new ATOM 0 HA MET A 122 7.271 18.474 2.684 1.00 0.00 H new ATOM 0 HB2 MET A 122 8.659 17.283 5.123 1.00 0.00 H new ATOM 0 HB3 MET A 122 7.490 18.584 5.228 1.00 0.00 H new ATOM 0 HG2 MET A 122 6.933 15.907 3.874 1.00 0.00 H new ATOM 0 HG3 MET A 122 6.525 16.252 5.543 1.00 0.00 H new ATOM 0 HE1 MET A 122 3.050 16.131 3.747 1.00 0.00 H new ATOM 0 HE2 MET A 122 4.496 15.169 3.359 1.00 0.00 H new ATOM 0 HE3 MET A 122 4.063 15.480 5.057 1.00 0.00 H new ATOM 519 N ASP A 123 10.408 19.160 3.485 1.00 0.00 N ATOM 520 CA ASP A 123 11.389 20.237 3.558 1.00 0.00 C ATOM 521 C ASP A 123 11.362 21.050 2.260 1.00 0.00 C ATOM 522 O ASP A 123 11.266 22.276 2.296 1.00 0.00 O ATOM 523 CB ASP A 123 12.779 19.637 3.820 1.00 0.00 C ATOM 524 CG ASP A 123 13.797 20.706 4.218 1.00 0.00 C ATOM 525 OD1 ASP A 123 13.399 21.886 4.288 1.00 0.00 O ATOM 526 OD2 ASP A 123 14.964 20.313 4.451 1.00 0.00 O ATOM 0 H ASP A 123 10.801 18.227 3.607 1.00 0.00 H new ATOM 0 HA ASP A 123 11.147 20.912 4.379 1.00 0.00 H new ATOM 0 HB2 ASP A 123 12.709 18.891 4.611 1.00 0.00 H new ATOM 0 HB3 ASP A 123 13.126 19.121 2.925 1.00 0.00 H new ATOM 531 N GLU A 124 11.431 20.363 1.108 1.00 0.00 N ATOM 532 CA GLU A 124 11.385 21.027 -0.193 1.00 0.00 C ATOM 533 C GLU A 124 9.932 21.372 -0.578 1.00 0.00 C ATOM 534 O GLU A 124 9.674 21.770 -1.712 1.00 0.00 O ATOM 535 CB GLU A 124 12.038 20.131 -1.254 1.00 0.00 C ATOM 536 CG GLU A 124 13.569 20.277 -1.214 1.00 0.00 C ATOM 537 CD GLU A 124 14.208 19.218 -0.327 1.00 0.00 C ATOM 538 OE1 GLU A 124 14.353 18.078 -0.821 1.00 0.00 O ATOM 539 OE2 GLU A 124 14.548 19.563 0.823 1.00 0.00 O ATOM 0 H GLU A 124 11.519 19.348 1.057 1.00 0.00 H new ATOM 0 HA GLU A 124 11.942 21.962 -0.135 1.00 0.00 H new ATOM 0 HB2 GLU A 124 11.761 19.091 -1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 124 11.667 20.399 -2.243 1.00 0.00 H new ATOM 0 HG2 GLU A 124 13.970 20.197 -2.225 1.00 0.00 H new ATOM 0 HG3 GLU A 124 13.831 21.269 -0.845 1.00 0.00 H new ATOM 546 N GLN A 125 8.993 21.230 0.376 1.00 0.00 N ATOM 547 CA GLN A 125 7.589 21.594 0.188 1.00 0.00 C ATOM 548 C GLN A 125 6.922 20.743 -0.897 1.00 0.00 C ATOM 549 O GLN A 125 6.498 21.263 -1.927 1.00 0.00 O ATOM 550 CB GLN A 125 7.475 23.095 -0.137 1.00 0.00 C ATOM 551 CG GLN A 125 8.177 23.918 0.949 1.00 0.00 C ATOM 552 CD GLN A 125 7.928 25.408 0.749 1.00 0.00 C ATOM 553 OE1 GLN A 125 8.810 26.133 0.301 1.00 0.00 O ATOM 554 NE2 GLN A 125 6.719 25.865 1.082 1.00 0.00 N ATOM 0 H GLN A 125 9.196 20.856 1.303 1.00 0.00 H new ATOM 0 HA GLN A 125 7.059 21.394 1.119 1.00 0.00 H new ATOM 0 HB2 GLN A 125 7.924 23.301 -1.109 1.00 0.00 H new ATOM 0 HB3 GLN A 125 6.426 23.383 -0.203 1.00 0.00 H new ATOM 0 HG2 GLN A 125 7.816 23.614 1.932 1.00 0.00 H new ATOM 0 HG3 GLN A 125 9.248 23.718 0.927 1.00 0.00 H new ATOM 0 HE21 GLN A 125 6.016 25.225 1.451 1.00 0.00 H new ATOM 0 HE22 GLN A 125 6.498 26.854 0.967 1.00 0.00 H new ATOM 563 N GLY A 126 6.810 19.435 -0.642 1.00 0.00 N ATOM 564 CA GLY A 126 6.135 18.510 -1.544 1.00 0.00 C ATOM 565 C GLY A 126 6.725 18.570 -2.949 1.00 0.00 C ATOM 566 O GLY A 126 6.035 18.934 -3.898 1.00 0.00 O ATOM 0 H GLY A 126 7.186 18.993 0.197 1.00 0.00 H new ATOM 0 HA2 GLY A 126 6.219 17.495 -1.156 1.00 0.00 H new ATOM 0 HA3 GLY A 126 5.072 18.749 -1.584 1.00 0.00 H new ATOM 570 N LYS A 127 8.004 18.203 -3.081 1.00 0.00 N ATOM 571 CA LYS A 127 8.685 18.211 -4.371 1.00 0.00 C ATOM 572 C LYS A 127 8.470 16.889 -5.116 1.00 0.00 C ATOM 573 O LYS A 127 9.147 16.631 -6.110 1.00 0.00 O ATOM 574 CB LYS A 127 10.182 18.447 -4.143 1.00 0.00 C ATOM 575 CG LYS A 127 10.759 17.339 -3.245 1.00 0.00 C ATOM 576 CD LYS A 127 12.276 17.265 -3.418 1.00 0.00 C ATOM 577 CE LYS A 127 12.822 16.077 -2.622 1.00 0.00 C ATOM 578 NZ LYS A 127 14.294 16.091 -2.592 1.00 0.00 N ATOM 0 H LYS A 127 8.587 17.896 -2.303 1.00 0.00 H new ATOM 0 HA LYS A 127 8.271 19.011 -4.984 1.00 0.00 H new ATOM 0 HB2 LYS A 127 10.706 18.461 -5.099 1.00 0.00 H new ATOM 0 HB3 LYS A 127 10.338 19.421 -3.679 1.00 0.00 H new ATOM 0 HG2 LYS A 127 10.513 17.539 -2.202 1.00 0.00 H new ATOM 0 HG3 LYS A 127 10.308 16.380 -3.501 1.00 0.00 H new ATOM 0 HD2 LYS A 127 12.528 17.156 -4.473 1.00 0.00 H new ATOM 0 HD3 LYS A 127 12.738 18.190 -3.074 1.00 0.00 H new ATOM 0 HE2 LYS A 127 12.434 16.108 -1.604 1.00 0.00 H new ATOM 0 HE3 LYS A 127 12.473 15.145 -3.068 1.00 0.00 H new ATOM 0 HZ1 LYS A 127 14.642 15.194 -2.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 127 14.660 16.208 -3.558 1.00 0.00 H new ATOM 0 HZ3 LYS A 127 14.622 16.881 -2.000 1.00 0.00 H new ATOM 592 N SER A 128 7.547 16.042 -4.637 1.00 0.00 N ATOM 593 CA SER A 128 7.319 14.743 -5.245 1.00 0.00 C ATOM 594 C SER A 128 5.958 14.186 -4.820 1.00 0.00 C ATOM 595 O SER A 128 5.810 12.983 -4.673 1.00 0.00 O ATOM 596 CB SER A 128 8.458 13.802 -4.811 1.00 0.00 C ATOM 597 OG SER A 128 8.312 12.538 -5.420 1.00 0.00 O ATOM 0 H SER A 128 6.953 16.242 -3.832 1.00 0.00 H new ATOM 0 HA SER A 128 7.311 14.832 -6.331 1.00 0.00 H new ATOM 0 HB2 SER A 128 9.420 14.235 -5.084 1.00 0.00 H new ATOM 0 HB3 SER A 128 8.454 13.693 -3.727 1.00 0.00 H new ATOM 0 HG SER A 128 7.450 12.149 -5.163 1.00 0.00 H new ATOM 603 N LEU A 129 4.962 15.061 -4.621 1.00 0.00 N ATOM 604 CA LEU A 129 3.632 14.631 -4.194 1.00 0.00 C ATOM 605 C LEU A 129 3.111 13.536 -5.125 1.00 0.00 C ATOM 606 O LEU A 129 2.935 12.394 -4.708 1.00 0.00 O ATOM 607 CB LEU A 129 2.677 15.833 -4.195 1.00 0.00 C ATOM 608 CG LEU A 129 3.100 16.860 -3.133 1.00 0.00 C ATOM 609 CD1 LEU A 129 2.391 18.188 -3.403 1.00 0.00 C ATOM 610 CD2 LEU A 129 2.723 16.359 -1.735 1.00 0.00 C ATOM 0 H LEU A 129 5.057 16.068 -4.750 1.00 0.00 H new ATOM 0 HA LEU A 129 3.691 14.227 -3.184 1.00 0.00 H new ATOM 0 HB2 LEU A 129 2.673 16.300 -5.180 1.00 0.00 H new ATOM 0 HB3 LEU A 129 1.659 15.496 -3.998 1.00 0.00 H new ATOM 0 HG LEU A 129 4.180 16.999 -3.182 1.00 0.00 H new ATOM 0 HD11 LEU A 129 2.689 18.919 -2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 129 2.666 18.553 -4.393 1.00 0.00 H new ATOM 0 HD13 LEU A 129 1.312 18.040 -3.358 1.00 0.00 H new ATOM 0 HD21 LEU A 129 3.027 17.095 -0.991 1.00 0.00 H new ATOM 0 HD22 LEU A 129 1.644 16.212 -1.680 1.00 0.00 H new ATOM 0 HD23 LEU A 129 3.229 15.414 -1.539 1.00 0.00 H new ATOM 622 N ASP A 130 2.868 13.891 -6.387 1.00 0.00 N ATOM 623 CA ASP A 130 2.379 12.946 -7.378 1.00 0.00 C ATOM 624 C ASP A 130 3.547 12.157 -7.966 1.00 0.00 C ATOM 625 O ASP A 130 3.364 11.032 -8.428 1.00 0.00 O ATOM 626 CB ASP A 130 1.641 13.712 -8.480 1.00 0.00 C ATOM 627 CG ASP A 130 0.533 14.580 -7.896 1.00 0.00 C ATOM 628 OD1 ASP A 130 0.859 15.715 -7.484 1.00 0.00 O ATOM 629 OD2 ASP A 130 -0.618 14.094 -7.872 1.00 0.00 O ATOM 0 H ASP A 130 3.005 14.836 -6.744 1.00 0.00 H new ATOM 0 HA ASP A 130 1.691 12.243 -6.908 1.00 0.00 H new ATOM 0 HB2 ASP A 130 2.346 14.337 -9.028 1.00 0.00 H new ATOM 0 HB3 ASP A 130 1.217 13.008 -9.195 1.00 0.00 H new ATOM 634 N ASP A 131 4.751 12.751 -7.953 1.00 0.00 N ATOM 635 CA ASP A 131 5.929 12.109 -8.518 1.00 0.00 C ATOM 636 C ASP A 131 6.327 10.878 -7.694 1.00 0.00 C ATOM 637 O ASP A 131 7.069 10.027 -8.184 1.00 0.00 O ATOM 638 CB ASP A 131 7.077 13.117 -8.593 1.00 0.00 C ATOM 639 CG ASP A 131 8.024 12.772 -9.734 1.00 0.00 C ATOM 640 OD1 ASP A 131 7.708 13.167 -10.875 1.00 0.00 O ATOM 641 OD2 ASP A 131 9.050 12.116 -9.455 1.00 0.00 O ATOM 0 H ASP A 131 4.925 13.674 -7.556 1.00 0.00 H new ATOM 0 HA ASP A 131 5.698 11.767 -9.527 1.00 0.00 H new ATOM 0 HB2 ASP A 131 6.677 14.121 -8.737 1.00 0.00 H new ATOM 0 HB3 ASP A 131 7.624 13.124 -7.650 1.00 0.00 H new ATOM 646 N PHE A 132 5.831 10.777 -6.443 1.00 0.00 N ATOM 647 CA PHE A 132 6.120 9.633 -5.587 1.00 0.00 C ATOM 648 C PHE A 132 5.835 8.340 -6.351 1.00 0.00 C ATOM 649 O PHE A 132 6.702 7.469 -6.449 1.00 0.00 O ATOM 650 CB PHE A 132 5.244 9.686 -4.317 1.00 0.00 C ATOM 651 CG PHE A 132 5.734 10.607 -3.205 1.00 0.00 C ATOM 652 CD1 PHE A 132 7.110 10.746 -2.921 1.00 0.00 C ATOM 653 CD2 PHE A 132 4.790 11.313 -2.433 1.00 0.00 C ATOM 654 CE1 PHE A 132 7.531 11.588 -1.878 1.00 0.00 C ATOM 655 CE2 PHE A 132 5.217 12.155 -1.394 1.00 0.00 C ATOM 656 CZ PHE A 132 6.585 12.292 -1.116 1.00 0.00 C ATOM 0 H PHE A 132 5.229 11.480 -6.013 1.00 0.00 H new ATOM 0 HA PHE A 132 7.170 9.662 -5.296 1.00 0.00 H new ATOM 0 HB2 PHE A 132 4.240 9.999 -4.605 1.00 0.00 H new ATOM 0 HB3 PHE A 132 5.160 8.676 -3.915 1.00 0.00 H new ATOM 0 HD1 PHE A 132 7.839 10.205 -3.506 1.00 0.00 H new ATOM 0 HD2 PHE A 132 3.736 11.206 -2.641 1.00 0.00 H new ATOM 0 HE1 PHE A 132 8.584 11.694 -1.662 1.00 0.00 H new ATOM 0 HE2 PHE A 132 4.491 12.698 -0.808 1.00 0.00 H new ATOM 0 HZ PHE A 132 6.911 12.939 -0.315 1.00 0.00 H new ATOM 666 N LEU A 133 4.617 8.218 -6.895 1.00 0.00 N ATOM 667 CA LEU A 133 4.220 7.037 -7.646 1.00 0.00 C ATOM 668 C LEU A 133 4.683 7.181 -9.096 1.00 0.00 C ATOM 669 O LEU A 133 3.880 7.105 -10.021 1.00 0.00 O ATOM 670 CB LEU A 133 2.694 6.870 -7.552 1.00 0.00 C ATOM 671 CG LEU A 133 2.259 5.473 -8.035 1.00 0.00 C ATOM 672 CD1 LEU A 133 2.883 4.383 -7.154 1.00 0.00 C ATOM 673 CD2 LEU A 133 0.735 5.369 -7.956 1.00 0.00 C ATOM 0 H LEU A 133 3.891 8.931 -6.824 1.00 0.00 H new ATOM 0 HA LEU A 133 4.687 6.144 -7.230 1.00 0.00 H new ATOM 0 HB2 LEU A 133 2.371 7.019 -6.522 1.00 0.00 H new ATOM 0 HB3 LEU A 133 2.203 7.635 -8.153 1.00 0.00 H new ATOM 0 HG LEU A 133 2.595 5.333 -9.062 1.00 0.00 H new ATOM 0 HD11 LEU A 133 2.566 3.402 -7.509 1.00 0.00 H new ATOM 0 HD12 LEU A 133 3.970 4.453 -7.204 1.00 0.00 H new ATOM 0 HD13 LEU A 133 2.558 4.518 -6.123 1.00 0.00 H new ATOM 0 HD21 LEU A 133 0.419 4.383 -8.296 1.00 0.00 H new ATOM 0 HD22 LEU A 133 0.413 5.517 -6.925 1.00 0.00 H new ATOM 0 HD23 LEU A 133 0.285 6.133 -8.590 1.00 0.00 H new ATOM 685 N ILE A 134 5.992 7.388 -9.284 1.00 0.00 N ATOM 686 CA ILE A 134 6.577 7.549 -10.609 1.00 0.00 C ATOM 687 C ILE A 134 5.831 8.679 -11.347 1.00 0.00 C ATOM 688 O ILE A 134 5.397 9.640 -10.718 1.00 0.00 O ATOM 689 CB ILE A 134 6.534 6.203 -11.387 1.00 0.00 C ATOM 690 CG1 ILE A 134 6.612 4.991 -10.424 1.00 0.00 C ATOM 691 CG2 ILE A 134 7.719 6.132 -12.367 1.00 0.00 C ATOM 692 CD1 ILE A 134 7.935 4.985 -9.649 1.00 0.00 C ATOM 0 H ILE A 134 6.668 7.447 -8.522 1.00 0.00 H new ATOM 0 HA ILE A 134 7.627 7.829 -10.529 1.00 0.00 H new ATOM 0 HB ILE A 134 5.589 6.161 -11.928 1.00 0.00 H new ATOM 0 HG12 ILE A 134 5.777 5.025 -9.724 1.00 0.00 H new ATOM 0 HG13 ILE A 134 6.515 4.065 -10.991 1.00 0.00 H new ATOM 0 HG21 ILE A 134 7.686 5.188 -12.910 1.00 0.00 H new ATOM 0 HG22 ILE A 134 7.657 6.960 -13.074 1.00 0.00 H new ATOM 0 HG23 ILE A 134 8.655 6.198 -11.812 1.00 0.00 H new ATOM 0 HD11 ILE A 134 7.962 4.124 -8.981 1.00 0.00 H new ATOM 0 HD12 ILE A 134 8.767 4.926 -10.350 1.00 0.00 H new ATOM 0 HD13 ILE A 134 8.018 5.901 -9.063 1.00 0.00 H new ATOM 704 N LYS A 135 5.690 8.565 -12.672 1.00 0.00 N ATOM 705 CA LYS A 135 5.016 9.576 -13.478 1.00 0.00 C ATOM 706 C LYS A 135 3.641 9.060 -13.894 1.00 0.00 C ATOM 707 O LYS A 135 3.519 7.923 -14.349 1.00 0.00 O ATOM 708 CB LYS A 135 5.869 9.892 -14.716 1.00 0.00 C ATOM 709 CG LYS A 135 6.822 11.062 -14.432 1.00 0.00 C ATOM 710 CD LYS A 135 7.762 10.721 -13.271 1.00 0.00 C ATOM 711 CE LYS A 135 8.952 11.684 -13.274 1.00 0.00 C ATOM 712 NZ LYS A 135 9.778 11.510 -12.066 1.00 0.00 N ATOM 0 H LYS A 135 6.040 7.772 -13.209 1.00 0.00 H new ATOM 0 HA LYS A 135 4.887 10.489 -12.897 1.00 0.00 H new ATOM 0 HB2 LYS A 135 6.442 9.011 -15.004 1.00 0.00 H new ATOM 0 HB3 LYS A 135 5.221 10.140 -15.557 1.00 0.00 H new ATOM 0 HG2 LYS A 135 7.405 11.288 -15.325 1.00 0.00 H new ATOM 0 HG3 LYS A 135 6.247 11.956 -14.191 1.00 0.00 H new ATOM 0 HD2 LYS A 135 7.227 10.791 -12.324 1.00 0.00 H new ATOM 0 HD3 LYS A 135 8.113 9.693 -13.364 1.00 0.00 H new ATOM 0 HE2 LYS A 135 9.560 11.513 -14.162 1.00 0.00 H new ATOM 0 HE3 LYS A 135 8.592 12.712 -13.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 135 10.185 12.426 -11.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 135 9.188 11.145 -11.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 135 10.545 10.836 -12.264 1.00 0.00 H new ATOM 726 N GLN A 136 2.613 9.902 -13.743 1.00 0.00 N ATOM 727 CA GLN A 136 1.253 9.547 -14.120 1.00 0.00 C ATOM 728 C GLN A 136 1.086 9.721 -15.628 1.00 0.00 C ATOM 729 O GLN A 136 1.623 10.729 -16.143 1.00 0.00 O ATOM 730 CB GLN A 136 0.259 10.438 -13.362 1.00 0.00 C ATOM 731 CG GLN A 136 -0.123 9.788 -12.026 1.00 0.00 C ATOM 732 CD GLN A 136 1.099 9.566 -11.141 1.00 0.00 C ATOM 733 OE1 GLN A 136 1.453 8.429 -10.848 1.00 0.00 O ATOM 734 NE2 GLN A 136 1.738 10.654 -10.713 1.00 0.00 N ATOM 735 OXT GLN A 136 0.265 8.968 -16.195 1.00 0.00 O ATOM 0 H GLN A 136 2.706 10.842 -13.358 1.00 0.00 H new ATOM 0 HA GLN A 136 1.056 8.507 -13.860 1.00 0.00 H new ATOM 0 HB2 GLN A 136 0.701 11.419 -13.185 1.00 0.00 H new ATOM 0 HB3 GLN A 136 -0.634 10.595 -13.967 1.00 0.00 H new ATOM 0 HG2 GLN A 136 -0.841 10.421 -11.504 1.00 0.00 H new ATOM 0 HG3 GLN A 136 -0.616 8.834 -12.213 1.00 0.00 H new ATOM 0 HE21 GLN A 136 1.406 11.580 -10.983 1.00 0.00 H new ATOM 0 HE22 GLN A 136 2.559 10.561 -10.115 1.00 0.00 H new TER 744 GLN A 136