#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i21 s GLN 4 N 0.00 4.06 -0.11 1.20 -2.07 -1.26 -4.89 119.66 116.59 3i21 s GLN 4 Ca 0.00 0.80 -0.06 0.00 -1.82 0.00 0.00 55.36 54.29 3i21 s GLN 4 Cb 0.00 -2.35 -0.04 0.00 -1.09 0.00 0.00 33.01 29.53 3i21 s GLN 4 CO 0.00 0.09 0.10 0.71 -1.32 0.00 0.00 175.29 174.87 3i21 s TYR 5 N -2.06 3.46 0.08 9.60 4.12 -0.43 -4.83 117.35 127.29 3i21 s TYR 5 Ca 0.56 0.42 0.10 0.00 0.02 0.00 0.00 57.07 58.17 3i21 s TYR 5 Cb -0.10 -1.90 -0.03 0.00 -1.52 0.00 0.00 41.96 38.41 3i21 s TYR 5 CO 0.17 0.64 -0.27 -0.47 0.02 0.00 0.00 175.55 175.64 3i21 s TYR 6 N -0.94 2.32 -0.08 2.71 6.04 -1.26 -1.11 117.35 125.04 3i21 s TYR 6 Ca 0.14 -0.40 -0.13 0.00 0.04 0.00 0.00 57.07 56.73 3i21 s TYR 6 Cb -0.12 -1.33 0.03 0.00 -1.04 0.00 0.00 41.96 39.50 3i21 s TYR 6 CO 0.03 0.22 0.32 0.20 -1.54 0.00 0.00 175.55 174.79 3i21 s GLY 7 N -1.61 -0.21 -0.32 8.97 0.00 -1.22 -4.56 107.32 108.37 3i21 s GLY 7 Ca 0.13 0.68 -0.14 0.00 0.00 0.00 0.00 44.72 45.39 3i21 s GLY 7 CO 0.04 0.52 0.31 -1.59 0.00 0.00 0.00 173.10 172.39 3i21 s THR 8 N -0.45 5.21 0.33 0.90 2.01 -1.26 -2.77 115.64 119.62 3i21 s THR 8 Ca -0.06 0.10 -0.07 0.00 0.31 0.00 0.00 61.69 61.97 3i21 s THR 8 Cb -0.04 -3.74 -0.06 0.00 0.01 0.00 0.00 72.50 68.68 3i21 s THR 8 CO 0.02 0.01 0.64 -0.83 -0.69 0.00 0.00 174.62 173.77 3i21 s GLY 9 N 1.72 1.88 -0.30 4.40 0.00 -0.37 -4.49 107.32 110.16 3i21 s GLY 9 Ca 0.10 -0.43 -0.12 0.00 0.00 0.00 0.00 44.72 44.27 3i21 s GLY 9 CO 0.11 -0.29 1.00 -1.60 0.00 0.00 0.00 173.10 172.32 3i21 s ARG 10 N -3.68 0.23 -0.22 2.90 3.52 -1.23 -1.07 118.95 119.40 3i21 s ARG 10 Ca 0.47 0.43 -0.06 0.00 -0.13 0.00 0.00 55.73 56.44 3i21 s ARG 10 Cb -0.11 0.24 0.11 0.00 -1.56 0.00 0.00 34.95 33.63 3i21 s ARG 10 CO 0.31 -0.24 0.42 0.50 -0.81 0.00 0.00 175.30 175.48 3i21 s ARG 11 N 2.89 0.35 -1.17 5.12 6.06 -1.24 -4.71 118.95 126.25 3i21 s ARG 11 Ca 0.01 0.93 -0.08 0.00 -2.50 0.00 0.00 55.73 54.10 3i21 s ARG 11 Cb -0.10 0.17 -0.02 0.00 0.06 0.00 0.00 34.95 35.05 3i21 s ARG 11 CO -0.13 -0.35 0.82 1.17 -2.50 0.00 0.00 175.30 174.31 3i21 n LYS 12 N 5.39 -3.21 -2.98 5.12 4.81 -1.26 -3.57 118.16 122.45 3i21 n LYS 12 Ca -0.07 0.67 -0.04 0.00 -0.87 0.00 0.00 58.31 58.00 3i21 n LYS 12 Cb 0.50 -5.14 0.02 0.00 0.02 0.00 0.00 35.03 30.42 3i21 n LYS 12 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 3i21 n SER 13 N -3.01 -7.02 -3.79 3.14 2.88 -1.26 -4.84 113.62 99.73 3i21 n SER 13 Ca -0.17 -0.24 -0.10 0.00 -1.33 0.00 0.00 58.87 57.03 3i21 n SER 13 Cb 0.64 -4.93 -0.05 0.00 -0.75 0.00 0.00 64.21 59.12 3i21 n SER 13 CO 0.00 0.00 0.00 -0.44 -1.23 0.00 0.00 175.04 173.37 3i21 s SER 14 N -3.05 -0.18 0.10 -3.46 0.01 -1.23 -3.13 113.70 102.76 3i21 s SER 14 Ca 0.13 -0.57 0.05 0.00 1.31 0.00 0.00 55.95 56.87 3i21 s SER 14 Cb -0.02 0.54 -0.03 0.00 0.21 0.00 0.00 66.02 66.72 3i21 s SER 14 CO 0.69 -1.00 -0.13 0.00 0.41 0.00 0.00 173.24 173.20 3i21 s ALA 15 N -3.89 1.32 -0.46 1.44 0.00 -1.07 -3.68 121.76 115.42 3i21 s ALA 15 Ca 0.11 -1.18 0.05 0.00 0.00 0.00 0.00 51.96 50.95 3i21 s ALA 15 Cb 0.00 -0.07 0.18 0.00 0.00 0.00 0.00 23.12 23.23 3i21 s ALA 15 CO -0.03 0.10 0.53 0.00 0.00 0.00 0.00 175.76 176.36 3i21 s ALA 16 N -1.89 -0.43 0.05 0.00 0.00 -0.23 -2.99 121.76 116.27 3i21 s ALA 16 Ca 0.05 -1.37 -0.30 0.00 0.00 0.00 0.00 51.96 50.34 3i21 s ALA 16 Cb -0.06 -2.17 -0.08 0.00 0.00 0.00 0.00 23.12 20.81 3i21 s ALA 16 CO 0.02 -2.11 1.74 1.03 0.00 0.00 0.00 175.76 176.44 3i21 s ARG 17 N 0.55 4.18 -0.37 0.00 0.52 0.14 -1.24 118.95 122.73 3i21 s ARG 17 Ca 0.30 2.39 0.01 0.00 -0.52 0.00 0.00 55.73 57.92 3i21 s ARG 17 Cb 0.01 -3.77 0.12 0.00 0.52 0.00 0.00 34.95 31.82 3i21 s ARG 17 CO -0.12 -0.81 0.15 0.08 0.02 0.00 0.00 175.30 174.62 3i21 s VAL 18 N 3.25 1.37 -0.26 3.52 1.01 -1.12 0.10 120.40 128.28 3i21 s VAL 18 Ca 0.77 -2.08 -0.19 0.00 0.00 0.00 0.00 61.98 60.48 3i21 s VAL 18 Cb -0.40 -2.00 -0.02 0.00 0.00 0.00 0.00 36.38 33.96 3i21 s VAL 18 CO 0.34 -0.76 0.59 -0.36 0.00 0.00 0.00 175.10 174.91 3i21 s PHE 19 N 0.93 3.27 -0.04 5.22 0.08 0.13 -3.41 117.98 124.17 3i21 s PHE 19 Ca 0.13 0.74 0.05 0.00 0.12 0.00 0.00 56.93 57.97 3i21 s PHE 19 Cb -0.21 -2.80 -0.01 0.00 -0.57 0.00 0.00 43.02 39.43 3i21 s PHE 19 CO -0.11 -0.32 -0.20 -1.50 -0.10 0.00 0.00 175.22 172.99 3i21 s ILE 20 N 2.44 1.65 0.07 0.64 1.10 -0.27 -1.38 121.20 125.45 3i21 s ILE 20 Ca 0.24 -0.85 -0.13 0.00 -0.51 0.00 0.00 60.65 59.40 3i21 s ILE 20 Cb -0.16 -1.40 0.02 0.00 0.15 0.00 0.00 42.46 41.07 3i21 s ILE 20 CO 0.09 0.47 0.29 -0.54 -2.11 0.00 0.00 174.94 173.14 3i21 s LYS 21 N -0.12 0.86 0.05 3.50 1.02 -1.26 -1.31 119.74 122.47 3i21 s LYS 21 Ca -0.02 -0.65 -0.31 0.00 0.02 0.00 0.00 55.97 55.02 3i21 s LYS 21 Cb -0.12 0.37 -0.06 0.00 -0.52 0.00 0.00 37.83 37.51 3i21 s LYS 21 CO 0.02 -0.29 1.24 -1.25 -0.92 0.00 0.00 175.35 174.15 3i21 s PRO 22 N -3.08 4.40 0.00 -1.68 0.04 -1.26 0.12 135.00 133.53 3i21 s PRO 22 Ca -0.01 1.80 0.00 0.00 0.04 0.00 0.00 61.00 62.83 3i21 s PRO 22 Cb 0.01 -3.39 0.00 0.00 0.04 0.00 0.00 34.50 31.16 3i21 s PRO 22 CO -0.07 -0.33 0.00 0.41 0.04 0.00 0.00 177.00 177.05 3i21 n GLY 23 N 3.30 -0.19 3.62 0.56 0.00 -1.19 -4.65 105.19 106.65 3i21 n GLY 23 Ca 0.10 -0.70 -0.43 0.00 0.00 0.00 0.00 46.02 44.99 3i21 n GLY 23 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i21 s ASN 24 N -4.00 5.98 -1.17 1.61 4.22 -1.26 -3.54 114.94 116.78 3i21 s ASN 24 Ca 0.00 1.96 -0.19 0.00 -2.14 0.00 0.00 52.86 52.49 3i21 s ASN 24 Cb 0.00 -2.52 -0.04 0.00 1.28 0.00 0.00 41.25 39.97 3i21 s ASN 24 CO 0.00 -1.53 1.99 0.61 -2.04 0.00 0.00 177.10 176.12 3i21 n GLY 25 N 5.14 2.89 3.07 0.45 0.00 -1.24 -3.33 105.19 112.17 3i21 n GLY 25 Ca 0.24 -1.31 -0.23 0.00 0.00 0.00 0.00 46.02 44.72 3i21 n GLY 25 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3i21 s LYS 26 N 4.52 1.34 0.06 1.61 -2.85 -1.26 -3.86 119.74 119.30 3i21 s LYS 26 Ca 0.55 -0.45 -0.31 0.00 -1.00 0.00 0.00 55.97 54.76 3i21 s LYS 26 Cb 0.10 -1.21 -0.06 0.00 -2.06 0.00 0.00 37.83 34.60 3i21 s LYS 26 CO 0.05 0.18 1.20 0.42 0.10 0.00 0.00 175.35 177.30 3i21 s ILE 27 N 0.10 4.03 -0.57 3.79 -1.09 -1.26 -2.21 121.20 123.98 3i21 s ILE 27 Ca -0.03 1.45 0.06 0.00 -2.23 0.00 0.00 60.65 59.90 3i21 s ILE 27 Cb -0.10 -3.93 0.21 0.00 -1.58 0.00 0.00 42.46 37.07 3i21 s ILE 27 CO 0.01 0.11 0.56 0.52 -1.23 0.00 0.00 174.94 174.91 3i21 n VAL 28 N 3.96 0.94 -3.00 2.92 0.31 0.11 -3.72 118.33 119.86 3i21 n VAL 28 Ca 0.09 -4.58 -0.44 0.00 -0.01 0.00 0.00 64.34 59.40 3i21 n VAL 28 Cb 0.46 -2.02 -0.03 0.00 -0.91 0.00 0.00 33.84 31.34 3i21 n VAL 28 CO 0.00 0.00 0.00 -0.51 -1.32 0.00 0.00 176.83 175.00 3i21 s ILE 29 N -1.50 4.78 -0.88 2.52 2.07 0.06 -1.04 121.20 127.21 3i21 s ILE 29 Ca 0.33 -1.36 -0.03 0.00 -1.41 0.00 0.00 60.65 58.18 3i21 s ILE 29 Cb 0.08 -4.67 -0.03 0.00 0.13 0.00 0.00 42.46 37.97 3i21 s ILE 29 CO -0.11 -1.37 0.79 0.59 -1.91 0.00 0.00 174.94 172.93 3i21 n ASN 30 N 6.40 -7.18 -3.78 4.50 3.02 -0.23 -3.02 115.26 114.97 3i21 n ASN 30 Ca 0.12 -0.38 -0.29 0.00 -0.03 0.00 0.00 54.58 53.99 3i21 n ASN 30 Cb 0.47 -5.10 -0.02 0.00 -0.61 0.00 0.00 39.78 34.53 3i21 n ASN 30 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 3i21 n GLN 31 N -2.47 -3.27 -3.79 3.52 10.64 -1.26 -4.95 117.38 115.80 3i21 n GLN 31 Ca -0.04 0.40 -0.14 0.00 -1.83 0.00 0.00 57.00 55.39 3i21 n GLN 31 Cb 0.56 -5.12 -0.15 0.00 -0.86 0.00 0.00 30.24 24.66 3i21 n GLN 31 CO 0.00 0.00 0.00 1.03 -1.83 0.00 0.00 177.06 176.26 3i21 s ARG 32 N -6.46 -0.01 0.58 2.61 1.81 -1.17 -5.15 118.95 111.17 3i21 s ARG 32 Ca 0.57 0.17 -0.10 0.00 -1.72 0.00 0.00 55.73 54.65 3i21 s ARG 32 Cb -0.31 -0.18 0.15 0.00 -0.45 0.00 0.00 34.95 34.16 3i21 s ARG 32 CO 0.70 -0.13 0.47 -1.13 -0.68 0.00 0.00 175.30 174.54 3i21 n SER 33 N 3.93 -1.84 0.48 0.23 3.41 -1.26 -0.76 113.62 117.80 3i21 n SER 33 Ca -0.24 -0.71 -0.19 0.00 -0.26 0.00 0.00 58.87 57.47 3i21 n SER 33 Cb 0.53 -0.46 -0.09 0.00 -0.26 0.00 0.00 64.21 63.93 3i21 n SER 33 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 175.04 175.13 3i21 h LEU 34 N 0.00 -1.04 -0.37 1.04 5.85 -1.97 -3.20 115.31 115.62 3i21 h LEU 34 Ca -0.19 0.04 0.00 0.00 0.84 0.00 0.00 57.88 58.57 3i21 h LEU 34 Cb 0.58 0.27 0.00 0.00 0.37 0.00 0.00 40.66 41.88 3i21 h LEU 34 CO 0.12 -0.72 0.00 -0.33 -0.34 0.00 0.00 178.44 177.17 3i21 h GLU 35 N -1.27 0.00 -0.76 1.25 5.08 -1.91 -2.37 114.58 114.60 3i21 h GLU 35 Ca -0.13 0.00 0.09 0.00 -1.00 0.00 0.00 59.36 58.33 3i21 h GLU 35 Cb 0.94 0.00 -0.11 0.00 0.50 0.00 0.00 28.75 30.08 3i21 h GLU 35 CO 0.21 0.00 -0.37 1.04 -1.00 0.00 0.00 179.01 178.89 3i21 n GLN 36 N -2.53 -0.25 0.00 2.33 1.13 -1.21 -3.26 117.38 113.59 3i21 n GLN 36 Ca 0.04 1.16 0.00 0.00 -1.94 0.00 0.00 57.00 56.26 3i21 n GLN 36 Cb 0.38 -1.72 0.00 0.00 0.11 0.00 0.00 30.24 29.02 3i21 n GLN 36 CO 0.00 0.00 0.00 2.48 -1.44 0.00 0.00 177.06 178.10 3i21 n TYR 37 N -5.04 0.00 0.45 1.08 -0.00 -1.26 -4.84 117.16 107.55 3i21 n TYR 37 Ca 0.05 0.00 0.07 0.00 -0.00 0.00 0.00 57.90 58.02 3i21 n TYR 37 Cb 0.26 0.00 0.08 0.00 -0.00 0.00 0.00 39.34 39.68 3i21 n TYR 37 CO 0.00 0.00 0.00 1.19 -0.00 0.00 0.00 176.86 178.05 3i21 n PHE 38 N 0.00 0.09 -2.09 -3.48 0.99 -1.22 -4.95 117.46 106.81 3i21 n PHE 38 Ca 0.00 -0.08 -0.40 0.00 -0.00 0.00 0.00 57.45 56.97 3i21 n PHE 38 Cb 0.00 -0.00 -0.03 0.00 -1.00 0.00 0.00 39.48 38.45 3i21 n PHE 38 CO 0.00 0.00 0.00 0.20 -0.00 0.00 0.00 176.76 176.96 3i21 s GLY 39 N -1.14 0.46 -0.56 1.37 0.00 -0.89 -4.16 107.32 102.39 3i21 s GLY 39 Ca 0.18 -0.43 -0.09 0.00 0.00 0.00 0.00 44.72 44.39 3i21 s GLY 39 CO 0.18 3.28 0.64 0.54 0.00 0.00 0.00 173.10 177.74 3i21 n ARG 40 N 8.91 -1.92 0.00 2.90 1.74 -1.26 -4.92 116.66 122.10 3i21 n ARG 40 Ca 0.20 1.86 0.00 0.00 -0.77 0.00 0.00 57.85 59.13 3i21 n ARG 40 Cb 0.50 -5.71 0.00 0.00 -1.02 0.00 0.00 32.46 26.23 3i21 n ARG 40 CO 0.00 0.00 0.00 0.39 -1.52 0.00 0.00 177.63 176.50 3i21 n GLU 41 N -0.93 0.00 -0.11 5.56 4.71 -1.26 -4.92 120.64 123.69 3i21 n GLU 41 Ca 0.07 0.00 -0.12 0.00 -0.01 0.00 0.00 57.16 57.10 3i21 n GLU 41 Cb 0.48 0.00 -0.15 0.00 -1.01 0.00 0.00 31.44 30.76 3i21 n GLU 41 CO 0.00 0.00 0.00 2.41 0.09 0.00 0.00 177.13 179.63 3i21 n THR 42 N 0.00 1.43 -3.52 2.62 -1.04 -1.26 -5.02 114.28 107.49 3i21 n THR 42 Ca 0.00 -0.78 -0.16 0.00 -2.04 0.00 0.00 64.05 61.07 3i21 n THR 42 Cb 0.00 -0.75 -0.05 0.00 -1.82 0.00 0.00 70.33 67.71 3i21 n THR 42 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 3i21 s ALA 43 N -2.50 -1.77 0.00 2.41 0.00 -1.26 -5.05 121.76 113.59 3i21 s ALA 43 Ca -0.17 1.25 0.00 0.00 0.00 0.00 0.00 51.96 53.05 3i21 s ALA 43 Cb 0.07 0.02 0.00 0.00 0.00 0.00 0.00 23.12 23.21 3i21 s ALA 43 CO 0.77 -0.42 0.00 -2.13 0.00 0.00 0.00 175.76 173.98 3i21 n ARG 44 N 0.71 1.10 0.30 0.00 0.63 -1.26 -4.69 116.66 113.46 3i21 n ARG 44 Ca -0.17 0.00 0.16 0.00 -0.92 0.00 0.00 57.85 56.92 3i21 n ARG 44 Cb 0.58 -0.09 0.86 0.00 0.45 0.00 0.00 32.46 34.26 3i21 n ARG 44 CO 0.00 0.00 0.00 0.52 -2.51 0.00 0.00 177.63 175.64 3i21 h MET 45 N 0.00 0.00 -1.00 -0.14 2.86 -1.97 0.18 114.93 114.85 3i21 h MET 45 Ca 0.00 0.00 0.30 0.00 -2.06 0.00 0.00 59.70 57.94 3i21 h MET 45 Cb 0.00 0.00 -0.14 0.00 0.06 0.00 0.00 31.60 31.52 3i21 h MET 45 CO 0.00 0.00 0.58 -0.39 1.06 0.00 0.00 176.91 178.16 3i21 h VAL 46 N 0.00 0.38 0.00 -2.22 -1.51 -1.95 0.39 116.25 111.33 3i21 h VAL 46 Ca 0.00 -0.14 0.00 0.00 -1.23 0.00 0.00 66.70 65.33 3i21 h VAL 46 Cb 0.43 -0.07 0.00 0.00 -2.13 0.00 0.00 31.29 29.53 3i21 h VAL 46 CO 0.00 0.07 -1.03 1.33 -1.23 0.00 0.00 177.57 176.71 3i21 n VAL 47 N -5.00 0.03 -0.12 7.19 0.24 0.61 -4.32 118.33 116.96 3i21 n VAL 47 Ca 0.30 -0.09 -0.25 0.00 -2.04 0.00 0.00 64.34 62.26 3i21 n VAL 47 Cb 0.91 0.66 -0.11 0.00 -1.47 0.00 0.00 33.84 33.82 3i21 n VAL 47 CO 0.00 0.00 0.00 0.54 -2.14 0.00 0.00 176.83 175.23 3i21 n ARG 48 N -1.65 0.59 -0.25 7.34 5.12 -0.49 -4.57 116.66 122.75 3i21 n ARG 48 Ca 0.03 0.39 0.02 0.00 -1.93 0.00 0.00 57.85 56.36 3i21 n ARG 48 Cb 0.37 -1.61 0.06 0.00 -1.16 0.00 0.00 32.46 30.12 3i21 n ARG 48 CO 0.00 0.00 0.00 1.04 -1.93 0.00 0.00 177.63 176.74 3i21 n GLN 49 N -4.24 -0.11 -0.25 5.56 6.02 0.12 -2.58 117.38 121.90 3i21 n GLN 49 Ca -0.44 1.04 -0.07 0.00 -0.01 0.00 0.00 57.00 57.53 3i21 n GLN 49 Cb 0.81 -1.55 -0.06 0.00 1.02 0.00 0.00 30.24 30.46 3i21 n GLN 49 CO 0.00 0.00 0.00 -2.30 -1.01 0.00 0.00 177.06 173.75 3i21 n PRO 50 N -5.04 -0.26 -0.23 -1.09 -0.02 -1.26 -0.64 135.00 126.46 3i21 n PRO 50 Ca 0.09 1.07 0.06 0.00 -2.02 0.00 0.00 63.50 62.69 3i21 n PRO 50 Cb 0.30 -1.58 0.17 0.00 -0.02 0.00 0.00 33.50 32.38 3i21 n PRO 50 CO 0.00 0.00 0.00 1.28 1.98 0.00 0.00 175.50 178.76 3i21 n LEU 51 N -4.48 2.21 0.16 2.45 4.32 -1.07 -3.72 117.00 116.87 3i21 n LEU 51 Ca 0.01 -1.11 0.10 0.00 -0.02 0.00 0.00 56.01 54.99 3i21 n LEU 51 Cb 0.16 -0.30 0.52 0.00 -1.62 0.00 0.00 43.42 42.18 3i21 n LEU 51 CO -0.10 0.50 0.81 -0.62 -1.22 0.00 0.00 177.39 176.77 3i21 n GLU 52 N 0.59 0.12 0.27 3.23 -0.58 0.19 0.52 120.64 124.98 3i21 n GLU 52 Ca 0.13 0.62 0.14 0.00 -0.42 0.00 0.00 57.16 57.63 3i21 n GLU 52 Cb 0.37 -1.97 0.84 0.00 -0.57 0.00 0.00 31.44 30.12 3i21 n GLU 52 CO 0.00 0.00 0.00 1.25 -0.48 0.00 0.00 177.13 177.90 3i21 h LEU 53 N 0.00 0.00 -0.48 -4.62 7.12 -1.75 -3.27 115.31 112.31 3i21 h LEU 53 Ca 0.00 0.00 0.00 0.00 0.13 0.00 0.00 57.88 58.01 3i21 h LEU 53 Cb 0.12 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 40.25 3i21 h LEU 53 CO 0.00 0.00 0.00 1.33 -0.13 0.00 0.00 178.44 179.64 3i21 n VAL 54 N -3.99 0.00 -1.39 1.05 0.24 0.26 -5.12 118.33 109.38 3i21 n VAL 54 Ca -0.02 0.00 0.00 0.00 -2.04 0.00 0.00 64.34 62.28 3i21 n VAL 54 Cb 0.14 0.79 0.00 0.00 -1.47 0.00 0.00 33.84 33.30 3i21 n VAL 54 CO 0.00 0.00 0.00 -0.67 -2.14 0.00 0.00 176.83 174.02 3i21 n ASP 55 N 0.00 -5.07 0.00 -1.34 2.03 0.19 -5.05 116.55 107.30 3i21 n ASP 55 Ca 0.00 0.70 0.00 0.00 0.52 0.00 0.00 54.79 56.01 3i21 n ASP 55 Cb 0.44 -2.74 0.00 0.00 -0.72 0.00 0.00 41.12 38.09 3i21 n ASP 55 CO 0.00 0.00 0.00 1.15 -1.92 0.00 0.00 177.20 176.43 3i21 n MET 56 N 0.78 3.85 -3.39 -0.67 0.00 -1.24 -4.55 117.12 111.90 3i21 n MET 56 Ca 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 57.70 57.45 3i21 n MET 56 Cb 0.00 0.00 0.03 0.00 0.00 0.00 0.00 33.22 33.25 3i21 n MET 56 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 175.97 176.25 3i21 n VAL 57 N 0.00 -1.98 0.00 3.17 0.31 -1.26 -4.23 118.33 114.33 3i21 n VAL 57 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 3i21 n VAL 57 Cb 0.00 -3.09 0.00 0.00 -0.91 0.00 0.00 33.84 29.84 3i21 n VAL 57 CO 0.00 0.00 0.00 -1.84 -1.32 0.00 0.00 176.83 173.67 3i21 n GLU 58 N -4.30 0.00 -0.10 5.55 0.28 -1.25 -4.46 120.64 116.36 3i21 n GLU 58 Ca -0.04 0.00 -0.07 0.00 -0.16 0.00 0.00 57.16 56.89 3i21 n GLU 58 Cb 0.57 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.44 3i21 n GLU 58 CO 0.00 0.00 0.00 -0.22 -0.16 0.00 0.00 177.13 176.75 3i21 h LYS 59 N 0.00 0.34 -3.53 3.44 3.64 -1.75 -3.30 116.57 115.41 3i21 h LYS 59 Ca 0.00 -0.02 -0.12 0.00 -1.27 0.00 0.00 60.65 59.24 3i21 h LYS 59 Cb 0.00 -0.08 -0.18 0.00 -0.41 0.00 0.00 32.23 31.56 3i21 h LYS 59 CO 0.00 0.23 -0.40 -0.48 -2.27 0.00 0.00 179.45 176.53 3i21 s LEU 60 N -10.24 1.37 0.00 5.20 0.05 -1.23 -3.14 118.68 110.69 3i21 s LEU 60 Ca -0.13 -0.33 -0.14 0.00 0.05 0.00 0.00 54.13 53.58 3i21 s LEU 60 Cb 0.11 0.93 0.22 0.00 -2.05 0.00 0.00 46.19 45.40 3i21 s LEU 60 CO 0.71 -0.53 0.60 -0.90 -0.55 0.00 0.00 176.35 175.68 3i21 n ASP 61 N 0.81 -2.67 -3.48 1.48 5.75 0.31 -3.82 116.55 114.94 3i21 n ASP 61 Ca -0.19 -0.70 -0.21 0.00 -0.01 0.00 0.00 54.79 53.67 3i21 n ASP 61 Cb 0.58 -0.62 -0.13 0.00 -1.03 0.00 0.00 41.12 39.92 3i21 n ASP 61 CO 0.00 0.00 0.00 -0.76 -0.11 0.00 0.00 177.20 176.33 3i21 s LEU 62 N 0.00 0.03 -0.54 -2.12 2.01 -0.94 -4.36 118.68 112.75 3i21 s LEU 62 Ca 0.43 -0.68 -0.05 0.00 0.01 0.00 0.00 54.13 53.84 3i21 s LEU 62 Cb -0.06 0.21 0.14 0.00 0.01 0.00 0.00 46.19 46.49 3i21 s LEU 62 CO 0.35 -0.38 0.37 -0.47 1.01 0.00 0.00 176.35 177.23 3i21 s TYR 63 N 2.27 3.49 0.14 0.29 6.14 -0.48 0.06 117.35 129.27 3i21 s TYR 63 Ca 0.08 -2.39 0.06 0.00 0.64 0.00 0.00 57.07 55.46 3i21 s TYR 63 Cb -0.15 -3.32 -0.04 0.00 0.42 0.00 0.00 41.96 38.87 3i21 s TYR 63 CO -0.25 -0.93 0.02 0.42 0.64 0.00 0.00 175.55 175.46 3i21 s ILE 64 N 0.63 3.97 -0.09 3.14 1.09 -0.20 0.21 121.20 129.94 3i21 s ILE 64 Ca 0.12 -1.20 -0.06 0.00 -1.10 0.00 0.00 60.65 58.42 3i21 s ILE 64 Cb -0.22 -2.96 0.03 0.00 -1.06 0.00 0.00 42.46 38.26 3i21 s ILE 64 CO -0.03 -0.02 0.21 -0.89 -0.10 0.00 0.00 174.94 174.11 3i21 s THR 65 N -1.57 -0.03 -0.15 2.92 2.01 0.28 -1.07 115.64 118.04 3i21 s THR 65 Ca 0.27 0.09 -0.04 0.00 0.31 0.00 0.00 61.69 62.33 3i21 s THR 65 Cb -0.10 -0.32 0.07 0.00 0.01 0.00 0.00 72.50 72.15 3i21 s THR 65 CO 0.19 0.04 0.20 0.54 -0.69 0.00 0.00 174.62 174.90 3i21 s VAL 66 N 0.78 -0.30 -0.06 3.82 0.11 -1.26 0.26 120.40 123.75 3i21 s VAL 66 Ca -0.06 0.12 0.05 0.00 -2.93 0.00 0.00 61.98 59.17 3i21 s VAL 66 Cb -0.07 -0.49 -0.01 0.00 -1.53 0.00 0.00 36.38 34.28 3i21 s VAL 66 CO -0.05 -0.03 -0.23 -0.75 -3.33 0.00 0.00 175.10 170.72 3i21 s LYS 67 N 2.32 2.43 0.04 1.54 2.47 -1.16 -4.96 119.74 122.42 3i21 s LYS 67 Ca 0.04 -0.82 0.00 0.00 -1.56 0.00 0.00 55.97 53.63 3i21 s LYS 67 Cb -0.14 -2.02 0.00 0.00 -1.46 0.00 0.00 37.83 34.21 3i21 s LYS 67 CO -0.09 0.31 0.00 0.41 0.16 0.00 0.00 175.35 176.14 3i21 n GLY 68 N 3.11 -3.39 0.00 5.54 0.00 -1.26 -2.60 105.19 106.59 3i21 n GLY 68 Ca -0.18 -0.97 0.00 0.00 0.00 0.00 0.00 46.02 44.87 3i21 n GLY 68 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i21 n GLY 69 N -0.56 0.28 0.00 -0.02 0.00 -1.18 -3.62 105.19 100.09 3i21 n GLY 69 Ca 0.00 -1.33 0.00 0.00 0.00 0.00 0.00 46.02 44.69 3i21 n GLY 69 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3i21 n GLY 70 N 0.00 0.49 0.36 -0.02 0.00 -1.26 -4.96 105.19 99.79 3i21 n GLY 70 Ca 0.00 0.66 0.00 0.00 0.00 0.00 0.00 46.02 46.68 3i21 n GLY 70 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 3i21 n ILE 71 N 0.00 0.00 -0.06 -0.61 -6.64 -1.26 0.91 119.36 111.70 3i21 n ILE 71 Ca 0.00 0.00 -0.08 0.00 -1.77 0.00 0.00 62.75 60.90 3i21 n ILE 71 Cb 0.00 0.00 -0.01 0.00 -1.44 0.00 0.00 39.64 38.19 3i21 n ILE 71 CO 0.00 0.00 0.00 0.28 -1.77 0.00 0.00 176.55 175.06 3i21 h SER 72 N 0.00 -0.11 0.18 7.28 0.02 -1.98 0.05 113.55 118.98 3i21 h SER 72 Ca 0.00 0.06 -0.01 0.00 -0.84 0.00 0.00 61.79 61.00 3i21 h SER 72 Cb 0.00 0.10 -0.00 0.00 0.14 0.00 0.00 62.40 62.64 3i21 h SER 72 CO 0.00 -0.02 -0.05 1.23 -1.14 0.00 0.00 176.83 176.84 3i21 h GLY 73 N 0.07 0.00 0.20 -3.77 0.00 0.22 -2.59 103.07 97.19 3i21 h GLY 73 Ca 0.12 0.00 -0.01 0.00 0.00 0.00 0.00 47.33 47.44 3i21 h GLY 73 CO -0.20 0.00 -0.06 1.46 0.00 0.00 0.00 176.54 177.74 3i21 h GLN 74 N 0.00 -0.16 -0.86 4.80 4.20 -0.97 -3.26 115.11 118.86 3i21 h GLN 74 Ca -0.00 0.01 0.23 0.00 0.06 0.00 0.00 58.65 58.95 3i21 h GLN 74 Cb 0.16 0.04 -0.14 0.00 0.30 0.00 0.00 27.48 27.83 3i21 h GLN 74 CO 0.01 0.19 0.23 0.00 -0.67 0.00 0.00 178.83 178.58 3i21 h ALA 75 N -0.61 1.24 0.07 3.87 0.00 -0.78 0.45 119.26 123.49 3i21 h ALA 75 Ca -0.02 0.22 -0.00 0.00 0.00 0.00 0.00 54.91 55.11 3i21 h ALA 75 Cb 0.42 0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.53 3i21 h ALA 75 CO 0.03 -0.45 -0.03 0.78 0.00 0.00 0.00 179.25 179.58 3i21 h GLY 76 N 0.21 -0.09 0.66 0.00 0.00 -1.62 1.04 103.07 103.27 3i21 h GLY 76 Ca 0.54 0.04 0.08 0.00 0.00 0.00 0.00 47.33 47.98 3i21 h GLY 76 CO -0.64 -0.03 0.64 0.00 0.00 0.00 0.00 176.54 176.50 3i21 h ALA 77 N 0.79 1.42 0.61 3.60 0.00 -1.16 0.73 119.26 125.24 3i21 h ALA 77 Ca -0.01 -0.01 -0.03 0.00 0.00 0.00 0.00 54.91 54.86 3i21 h ALA 77 Cb 0.12 -0.28 0.01 0.00 0.00 0.00 0.00 17.79 17.64 3i21 h ALA 77 CO 0.02 0.37 -0.29 0.82 0.00 0.00 0.00 179.25 180.17 3i21 h ILE 78 N 1.12 0.00 -0.73 0.00 2.04 0.62 1.10 117.51 121.66 3i21 h ILE 78 Ca 0.45 -0.02 0.14 0.00 1.00 0.00 0.00 64.86 66.42 3i21 h ILE 78 Cb 0.26 0.00 -0.14 0.00 -0.74 0.00 0.00 36.82 36.20 3i21 h ILE 78 CO -0.20 0.00 -0.27 -0.09 0.00 0.00 0.00 178.15 177.59 3i21 h ARG 79 N -0.84 -0.06 0.02 2.37 2.43 0.15 0.75 114.38 119.19 3i21 h ARG 79 Ca -0.08 0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.10 3i21 h ARG 79 Cb 0.63 0.01 -0.02 0.00 -0.42 0.00 0.00 29.97 30.18 3i21 h ARG 79 CO 0.14 -0.04 -0.19 1.25 -1.51 0.00 0.00 179.97 179.62 3i21 h HIS 80 N -0.06 -0.55 -0.97 2.20 2.76 0.56 -1.91 115.15 117.17 3i21 h HIS 80 Ca 0.32 0.02 0.30 0.00 -2.20 0.00 0.00 60.37 58.81 3i21 h HIS 80 Cb 0.56 0.24 -0.17 0.00 1.55 0.00 0.00 27.41 29.59 3i21 h HIS 80 CO -0.65 -0.21 0.23 0.78 -1.30 0.00 0.00 177.93 176.78 3i21 h GLY 81 N -0.25 1.58 0.61 5.26 0.00 0.50 0.91 103.07 111.67 3i21 h GLY 81 Ca 0.00 0.02 -0.00 0.00 0.00 0.00 0.00 47.33 47.35 3i21 h GLY 81 CO -0.12 -0.56 -0.00 -2.22 0.00 0.00 0.00 176.54 173.64 3i21 h ILE 82 N 0.06 1.30 0.00 2.60 2.04 0.67 0.24 117.51 124.42 3i21 h ILE 82 Ca 0.66 -0.91 -0.04 0.00 1.00 0.00 0.00 64.86 65.57 3i21 h ILE 82 Cb 1.49 1.92 -0.01 0.00 -0.74 0.00 0.00 36.82 39.48 3i21 h ILE 82 CO -0.81 0.24 -0.18 0.00 0.00 0.00 0.00 178.15 177.39 3i21 h THR 83 N -0.40 0.60 0.00 -0.27 1.03 -0.55 0.58 112.91 113.89 3i21 h THR 83 Ca -0.00 -0.84 0.00 0.00 -0.01 0.00 0.00 66.41 65.56 3i21 h THR 83 Cb 0.39 1.55 0.00 0.00 -1.07 0.00 0.00 68.15 69.02 3i21 h THR 83 CO 0.00 0.18 0.00 0.54 -0.01 0.00 0.00 175.52 176.23 3i21 n ARG 84 N -3.55 0.19 0.00 0.00 5.12 0.31 -2.71 116.66 116.03 3i21 n ARG 84 Ca -0.01 0.10 0.03 0.00 -1.93 0.00 0.00 57.85 56.04 3i21 n ARG 84 Cb 0.33 -1.50 0.02 0.00 -1.16 0.00 0.00 32.46 30.15 3i21 n ARG 84 CO 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 177.63 175.70 3i21 n ALA 85 N -1.37 2.52 -3.36 7.54 0.00 0.78 -3.72 120.51 122.90 3i21 n ALA 85 Ca 0.08 -0.48 -0.26 0.00 0.00 0.00 0.00 53.44 52.78 3i21 n ALA 85 Cb 0.20 -0.20 -0.08 0.00 0.00 0.00 0.00 19.45 19.37 3i21 n ALA 85 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 3i21 n LEU 86 N 0.09 2.14 0.00 0.00 7.94 -0.70 -4.61 117.00 121.85 3i21 n LEU 86 Ca 0.03 -5.09 0.00 0.00 -1.11 0.00 0.00 56.01 49.84 3i21 n LEU 86 Cb 0.14 -0.12 0.00 0.00 0.53 0.00 0.00 43.42 43.97 3i21 n LEU 86 CO 0.05 2.03 0.00 1.15 -1.11 0.00 0.00 177.39 179.51 3i21 n MET 87 N 1.24 0.00 0.07 1.96 0.00 -1.26 -4.89 117.12 114.24 3i21 n MET 87 Ca 0.26 0.00 -0.20 0.00 0.00 0.00 0.00 57.70 57.76 3i21 n MET 87 Cb 0.46 -0.04 -0.15 0.00 0.00 0.00 0.00 33.22 33.49 3i21 n MET 87 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 175.97 176.90 3i21 h GLU 88 N 0.00 0.34 -0.00 3.17 3.07 -1.92 -3.27 114.58 115.96 3i21 h GLU 88 Ca 0.00 -0.58 0.03 0.00 -0.50 0.00 0.00 59.36 58.31 3i21 h GLU 88 Cb 0.50 0.22 -0.05 0.00 -0.84 0.00 0.00 28.75 28.57 3i21 h GLU 88 CO 0.00 1.23 -0.34 -0.92 -1.40 0.00 0.00 179.01 177.58 3i21 h TYR 89 N 0.09 -0.95 -3.73 4.33 5.03 -1.90 -3.42 116.97 116.42 3i21 h TYR 89 Ca -0.30 0.03 -0.41 0.00 2.58 0.00 0.00 58.73 60.64 3i21 h TYR 89 Cb 2.07 0.42 -0.31 0.00 1.55 0.00 0.00 36.73 40.45 3i21 h TYR 89 CO 0.09 -0.43 -0.78 0.34 -1.32 0.00 0.00 178.16 176.06 3i21 s ASP 90 N -4.83 1.05 0.00 -2.11 -1.08 -1.25 -5.05 116.67 103.40 3i21 s ASP 90 Ca -0.16 -0.16 0.22 0.00 -0.52 0.00 0.00 52.55 51.93 3i21 s ASP 90 Cb 0.09 -0.32 0.59 0.00 -1.46 0.00 0.00 42.92 41.82 3i21 s ASP 90 CO 0.65 0.04 1.47 1.21 0.52 0.00 0.00 175.17 179.06 3i21 n GLU 91 N 3.43 2.06 -0.25 4.34 4.07 -1.23 -3.62 120.64 129.43 3i21 n GLU 91 Ca -0.19 -1.59 0.08 0.00 -0.06 0.00 0.00 57.16 55.39 3i21 n GLU 91 Cb 0.54 -1.44 0.21 0.00 -0.06 0.00 0.00 31.44 30.69 3i21 n GLU 91 CO 0.00 0.00 0.00 -1.13 -0.06 0.00 0.00 177.13 175.94 3i21 n SER 92 N 0.82 3.28 0.17 4.31 3.41 -1.26 -4.28 113.62 120.08 3i21 n SER 92 Ca 0.17 -2.01 0.06 0.00 -0.26 0.00 0.00 58.87 56.83 3i21 n SER 92 Cb 0.45 -0.32 0.13 0.00 -0.26 0.00 0.00 64.21 64.20 3i21 n SER 92 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 3i21 h LEU 93 N 2.78 0.00 -0.20 1.04 -0.00 -1.90 -3.36 115.31 113.68 3i21 h LEU 93 Ca 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 57.88 57.90 3i21 h LEU 93 Cb 0.83 0.00 -0.03 0.00 -0.00 0.00 0.00 40.66 41.45 3i21 h LEU 93 CO 0.00 0.34 -0.19 0.03 -0.00 0.00 0.00 178.44 178.62 3i21 h ARG 94 N 0.00 -0.09 -1.02 1.13 2.47 -1.83 -1.56 114.38 113.48 3i21 h ARG 94 Ca -0.00 0.01 0.25 0.00 -1.26 0.00 0.00 59.98 58.97 3i21 h ARG 94 Cb 1.20 0.02 -0.11 0.00 -1.65 0.00 0.00 29.97 29.43 3i21 h ARG 94 CO 0.04 -0.06 0.63 0.66 0.56 0.00 0.00 179.97 181.81 3i21 h SER 95 N -0.09 0.58 0.51 7.04 4.64 -1.89 0.43 113.55 124.76 3i21 h SER 95 Ca 0.03 0.10 0.00 0.00 -0.47 0.00 0.00 61.79 61.46 3i21 h SER 95 Cb 0.18 0.01 0.00 0.00 -0.31 0.00 0.00 62.40 62.28 3i21 h SER 95 CO -0.23 0.12 0.00 -0.62 -0.87 0.00 0.00 176.83 175.23 3i21 n GLU 96 N -4.74 0.06 0.00 4.77 -0.58 -0.61 -2.23 120.64 117.31 3i21 n GLU 96 Ca 0.25 0.33 0.00 0.00 -0.42 0.00 0.00 57.16 57.33 3i21 n GLU 96 Cb 0.78 -1.62 0.00 0.00 -0.57 0.00 0.00 31.44 30.03 3i21 n GLU 96 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 3i21 n LEU 97 N -1.73 0.00 0.00 -4.62 4.77 0.12 -4.01 117.00 111.53 3i21 n LEU 97 Ca 0.03 -0.35 -0.12 0.00 -0.03 0.00 0.00 56.01 55.53 3i21 n LEU 97 Cb 0.17 0.00 -0.08 0.00 -2.33 0.00 0.00 43.42 41.18 3i21 n LEU 97 CO 0.14 0.00 0.75 0.03 -1.33 0.00 0.00 177.39 176.98 3i21 h ARG 98 N 0.00 0.05 -0.16 3.23 3.08 -0.26 0.61 114.38 120.92 3i21 h ARG 98 Ca 0.00 -0.01 -0.02 0.00 0.07 0.00 0.00 59.98 60.02 3i21 h ARG 98 Cb 0.00 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.03 3i21 h ARG 98 CO 0.00 0.29 0.02 1.57 -1.07 0.00 0.00 179.97 180.78 3i21 h LYS 99 N -0.21 0.23 -0.12 0.04 2.10 -1.75 -2.32 116.57 114.55 3i21 h LYS 99 Ca 0.01 -0.03 -0.15 0.00 -2.00 0.00 0.00 60.65 58.48 3i21 h LYS 99 Cb 0.27 -0.04 -0.01 0.00 -0.90 0.00 0.00 32.23 31.55 3i21 h LYS 99 CO 0.00 0.24 -0.59 0.00 -2.00 0.00 0.00 179.45 177.10 3i21 h ALA 100 N 1.79 0.77 -2.36 0.07 0.00 -1.59 -3.48 119.26 114.47 3i21 h ALA 100 Ca 0.06 -0.53 -0.00 0.00 0.00 0.00 0.00 54.91 54.43 3i21 h ALA 100 Cb 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 17.84 3i21 h ALA 100 CO 0.00 0.71 -0.01 0.41 0.00 0.00 0.00 179.25 180.36 3i21 n GLY 101 N 0.27 0.59 0.00 0.00 0.00 0.21 -4.99 105.19 101.27 3i21 n GLY 101 Ca -0.03 -0.41 0.00 0.00 0.00 0.00 0.00 46.02 45.58 3i21 n GLY 101 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3i21 n PHE 102 N -1.19 0.00 1.43 1.61 3.72 -1.09 -4.68 117.46 117.26 3i21 n PHE 102 Ca -0.00 0.00 0.13 0.00 -0.05 0.00 0.00 57.45 57.53 3i21 n PHE 102 Cb 0.50 0.00 0.48 0.00 -0.94 0.00 0.00 39.48 39.53 3i21 n PHE 102 CO 0.00 0.00 0.00 1.33 -0.05 0.00 0.00 176.76 178.04 3i21 n VAL 103 N -0.57 0.04 -3.67 -4.37 0.24 -1.26 -4.51 118.33 104.24 3i21 n VAL 103 Ca 0.00 -0.28 -0.38 0.00 -2.04 0.00 0.00 64.34 61.64 3i21 n VAL 103 Cb 0.01 0.51 -0.12 0.00 -1.47 0.00 0.00 33.84 32.77 3i21 n VAL 103 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 3i21 s THR 104 N -1.96 4.59 -0.83 3.34 2.01 -1.26 -5.04 115.64 116.49 3i21 s THR 104 Ca 0.37 -0.36 -0.25 0.00 0.31 0.00 0.00 61.69 61.75 3i21 s THR 104 Cb 0.20 -3.31 0.03 0.00 0.01 0.00 0.00 72.50 69.44 3i21 s THR 104 CO 0.32 0.11 1.42 -0.60 -0.69 0.00 0.00 174.62 175.19 3i21 s ARG 105 N 1.62 3.24 -0.63 4.92 3.00 -1.26 -4.93 118.95 124.90 3i21 s ARG 105 Ca 0.05 -0.47 -0.26 0.00 -1.00 0.00 0.00 55.73 54.05 3i21 s ARG 105 Cb -0.17 -4.65 -0.09 0.00 0.00 0.00 0.00 34.95 30.05 3i21 s ARG 105 CO 0.06 -2.29 2.33 0.16 0.00 0.00 0.00 175.30 175.57 3i21 s ASP 106 N 4.76 4.35 -0.80 -2.12 1.47 -1.26 -4.82 116.67 118.24 3i21 s ASP 106 Ca 0.43 0.54 -0.07 0.00 1.18 0.00 0.00 52.55 54.63 3i21 s ASP 106 Cb -0.06 -2.52 -0.08 0.00 -0.34 0.00 0.00 42.92 39.92 3i21 s ASP 106 CO 0.06 -3.19 3.04 0.00 0.68 0.00 0.00 175.17 175.76 3i21 n ALA 107 N 16.53 6.82 -2.77 2.11 0.00 -1.26 -4.40 120.51 137.55 3i21 n ALA 107 Ca 0.39 -2.98 -0.43 0.00 0.00 0.00 0.00 53.44 50.42 3i21 n ALA 107 Cb 0.50 -2.67 0.00 0.00 0.00 0.00 0.00 19.45 17.28 3i21 n ALA 107 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i21 n ARG 108 N 2.34 3.74 -2.63 0.00 1.74 -1.26 -5.00 116.66 115.59 3i21 n ARG 108 Ca 0.58 -3.96 -0.29 0.00 -0.77 0.00 0.00 57.85 53.41 3i21 n ARG 108 Cb 0.52 -2.81 -0.01 0.00 -1.02 0.00 0.00 32.46 29.14 3i21 n ARG 108 CO 0.00 0.00 0.00 -1.14 -1.52 0.00 0.00 177.63 174.97 3i21 s GLN 109 N -0.26 3.66 1.22 5.56 0.74 -1.26 -4.84 119.66 124.47 3i21 s GLN 109 Ca 0.37 0.40 -0.15 0.00 0.05 0.00 0.00 55.36 56.03 3i21 s GLN 109 Cb 0.03 -2.34 0.30 0.00 1.10 0.00 0.00 33.01 32.10 3i21 s GLN 109 CO 0.02 -0.18 1.01 0.14 -0.55 0.00 0.00 175.29 175.73 3i21 s VAL 110 N -2.64 1.84 -0.13 1.34 -7.23 -1.26 -5.00 120.40 107.32 3i21 s VAL 110 Ca 0.50 0.00 -0.10 0.00 -1.81 0.00 0.00 61.98 60.57 3i21 s VAL 110 Cb -0.10 -2.11 -0.05 0.00 0.56 0.00 0.00 36.38 34.68 3i21 s VAL 110 CO 0.40 0.00 0.20 -0.70 -0.31 0.00 0.00 175.10 174.69 3i21 s GLU 111 N -4.64 3.86 0.13 4.82 2.56 -1.26 -5.06 118.70 119.11 3i21 s GLU 111 Ca 0.68 -0.03 -0.31 0.00 0.00 0.00 0.00 54.97 55.31 3i21 s GLU 111 Cb -0.22 -3.30 -0.09 0.00 2.00 0.00 0.00 34.13 32.52 3i21 s GLU 111 CO 0.63 0.54 1.47 -0.98 -0.56 0.00 0.00 175.26 176.35 3i21 s ARG 112 N -0.38 4.27 0.16 4.30 1.70 -1.26 -4.82 118.95 122.93 3i21 s ARG 112 Ca 0.15 2.19 -0.34 0.00 -0.47 0.00 0.00 55.73 57.26 3i21 s ARG 112 Cb -0.13 -3.24 -0.14 0.00 -0.57 0.00 0.00 34.95 30.88 3i21 s ARG 112 CO 0.04 -0.52 1.55 1.17 -1.08 0.00 0.00 175.30 176.46 3i21 n LYS 113 N 4.07 2.08 -3.94 3.89 4.81 -1.26 -4.45 118.16 123.36 3i21 n LYS 113 Ca 0.13 0.75 -0.35 0.00 -0.87 0.00 0.00 58.31 57.96 3i21 n LYS 113 Cb 0.41 -2.51 -0.13 0.00 0.02 0.00 0.00 35.03 32.82 3i21 n LYS 113 CO 0.00 0.00 0.00 0.15 1.17 0.00 0.00 177.40 178.72 3i21 s LYS 114 N 0.81 3.55 0.04 1.64 1.02 -1.26 -4.85 119.74 120.70 3i21 s LYS 114 Ca 0.79 -0.54 -0.38 0.00 0.02 0.00 0.00 55.97 55.85 3i21 s LYS 114 Cb -0.69 -3.13 -0.18 0.00 -0.52 0.00 0.00 37.83 33.31 3i21 s LYS 114 CO 0.39 -0.11 1.19 1.55 -0.92 0.00 0.00 175.35 177.45 3i21 n VAL 115 N 4.60 0.03 -0.36 3.17 3.14 -1.26 -0.50 118.33 127.16 3i21 n VAL 115 Ca -0.17 -0.01 0.00 0.00 -2.96 0.00 0.00 64.34 61.20 3i21 n VAL 115 Cb 0.51 -0.38 0.00 0.00 -1.06 0.00 0.00 33.84 32.91 3i21 n VAL 115 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 3i21 n GLY 116 N 1.97 0.71 3.12 7.55 0.00 -1.26 -5.05 105.19 112.24 3i21 n GLY 116 Ca 0.19 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.93 3i21 n GLY 116 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3i21 s LEU 117 N 0.00 1.86 0.58 0.99 1.43 0.35 -4.69 118.68 119.20 3i21 s LEU 117 Ca 0.00 -0.41 0.29 0.00 -1.03 0.00 0.00 54.13 52.97 3i21 s LEU 117 Cb 0.00 -1.09 1.48 0.00 0.03 0.00 0.00 46.19 46.61 3i21 s LEU 117 CO 0.00 0.10 1.90 0.03 0.23 0.00 0.00 176.35 178.61 3i21 h ARG 118 N 6.79 0.00 0.00 1.70 3.08 -1.40 -3.40 114.38 121.15 3i21 h ARG 118 Ca -0.26 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.79 3i21 h ARG 118 Cb 1.21 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.26 3i21 h ARG 118 CO 0.47 0.00 0.00 0.36 -1.07 0.00 0.00 179.97 179.73 3i21 n LYS 119 N -3.79 0.00 0.00 0.04 2.85 -1.24 -5.00 118.16 111.02 3i21 n LYS 119 Ca 0.09 0.00 0.00 0.00 -1.05 0.00 0.00 58.31 57.35 3i21 n LYS 119 Cb 0.68 0.00 0.00 0.00 -0.65 0.00 0.00 35.03 35.06 3i21 n LYS 119 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 177.40 177.35 3i21 n ALA 120 N 0.00 0.00 0.00 0.58 0.00 -1.26 -1.62 120.51 118.21 3i21 n ALA 120 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 3i21 n ALA 120 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.45 3i21 n ALA 120 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3i21 n ARG 121 N 0.00 1.04 -1.50 0.00 5.12 -1.26 -4.55 116.66 115.50 3i21 n ARG 121 Ca 0.00 0.00 -0.18 0.00 -1.93 0.00 0.00 57.85 55.74 3i21 n ARG 121 Cb 0.00 -0.83 -0.17 0.00 -1.16 0.00 0.00 32.46 30.30 3i21 n ARG 121 CO 0.00 0.00 0.00 -2.13 -1.93 0.00 0.00 177.63 173.57 3i21 n ARG 122 N -1.90 0.19 -2.58 5.56 3.00 -0.64 -4.90 116.66 115.39 3i21 n ARG 122 Ca 0.00 -0.32 -0.40 0.00 -0.00 0.00 0.00 57.85 57.13 3i21 n ARG 122 Cb 0.33 -1.96 -0.05 0.00 0.00 0.00 0.00 32.46 30.78 3i21 n ARG 122 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.63 178.13 3i21 s ARG 123 N 7.59 4.72 0.78 -0.14 6.06 -1.26 -1.12 118.95 135.58 3i21 s ARG 123 Ca 1.13 1.68 -0.12 0.00 -2.50 0.00 0.00 55.73 55.92 3i21 s ARG 123 Cb -0.56 -3.23 0.06 0.00 0.06 0.00 0.00 34.95 31.28 3i21 s ARG 123 CO 0.38 0.32 1.13 -2.14 -2.50 0.00 0.00 175.30 172.48 3i21 s PRO 124 N -1.28 2.25 0.47 5.12 0.02 -1.26 -4.90 135.00 135.41 3i21 s PRO 124 Ca 0.43 0.36 -0.05 0.00 0.02 0.00 0.00 61.00 61.77 3i21 s PRO 124 Cb -0.30 -1.96 0.10 0.00 0.02 0.00 0.00 34.50 32.36 3i21 s PRO 124 CO 0.37 -1.44 0.64 1.04 -0.33 0.00 0.00 177.00 177.28 3i21 n GLN 125 N -3.26 -0.25 -2.78 5.54 3.00 -1.26 -5.06 117.38 113.31 3i21 n GLN 125 Ca 0.07 -1.31 -0.10 0.00 -0.01 0.00 0.00 57.00 55.65 3i21 n GLN 125 Cb 0.58 -0.56 0.06 0.00 0.00 0.00 0.00 30.24 30.33 3i21 n GLN 125 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.06 179.03 3i21 n PHE 126 N -2.60 -1.16 -0.44 1.08 -0.00 -1.26 -5.15 117.46 107.93 3i21 n PHE 126 Ca 0.09 -2.52 -0.30 0.00 -0.00 0.00 0.00 57.45 54.72 3i21 n PHE 126 Cb 0.32 0.75 0.28 0.00 -0.00 0.00 0.00 39.48 40.83 3i21 n PHE 126 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.76 175.22 3i21 s SER 127 N -1.93 -0.84 -1.32 5.98 1.04 -1.26 -3.45 113.70 111.92 3i21 s SER 127 Ca 0.26 0.87 0.00 0.00 0.48 0.00 0.00 55.95 57.56 3i21 s SER 127 Cb 0.38 -1.24 0.00 0.00 0.10 0.00 0.00 66.02 65.26 3i21 s SER 127 CO -0.05 -5.23 0.00 1.17 0.98 0.00 0.00 173.24 170.12 3i21 n LYS 128 N -5.54 -1.52 -0.62 4.02 3.00 -1.26 -5.35 118.16 110.89 3i21 n LYS 128 Ca 0.12 0.92 0.00 0.00 -0.00 0.00 0.00 58.31 59.36 3i21 n LYS 128 Cb 0.60 -5.26 0.00 0.00 0.00 0.00 0.00 35.03 30.36 3i21 n LYS 128 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.40 177.94