#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1whq s SER -2 N 0.00 0.80 0.07 1.61 0.01 -1.26 -4.95 113.70 109.98 1whq s SER -2 Ca 0.00 1.26 -0.28 0.00 1.31 0.00 0.00 55.95 58.24 1whq s SER -2 Cb 0.00 -1.93 -0.17 0.00 0.21 0.00 0.00 66.02 64.13 1whq s SER -2 CO 0.00 -4.28 1.63 -1.28 0.41 0.00 0.00 173.24 169.72 1whq h SER -1 N -2.68 -0.37 0.00 2.44 0.87 -2.11 -3.49 113.55 108.21 1whq h SER -1 Ca -0.57 -0.02 0.00 0.00 -1.23 0.00 0.00 61.79 59.97 1whq h SER -1 Cb 1.34 0.09 0.00 0.00 -0.44 0.00 0.00 62.40 63.39 1whq h SER -1 CO 0.47 -0.22 0.00 0.61 -0.53 0.00 0.00 176.83 177.16 1whq n GLY 0 N -1.15 0.30 3.58 5.77 0.00 -1.26 -4.94 105.19 107.49 1whq n GLY 0 Ca -0.10 -1.86 -0.42 0.00 0.00 0.00 0.00 46.02 43.64 1whq n GLY 0 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1whq s SER 1 N -4.00 6.16 -0.11 1.61 1.04 -1.26 -5.00 113.70 112.15 1whq s SER 1 Ca 0.00 0.37 -0.04 0.00 0.48 0.00 0.00 55.95 56.76 1whq s SER 1 Cb 0.00 -2.54 -0.04 0.00 0.10 0.00 0.00 66.02 63.54 1whq s SER 1 CO 0.00 -1.66 0.04 -0.55 0.98 0.00 0.00 173.24 172.04 1whq s SER 2 N 4.34 5.50 0.00 7.02 0.15 -1.26 -4.84 113.70 124.61 1whq s SER 2 Ca 0.54 0.19 0.00 0.00 0.70 0.00 0.00 55.95 57.38 1whq s SER 2 Cb -0.11 -1.67 0.00 0.00 -1.71 0.00 0.00 66.02 62.53 1whq s SER 2 CO 0.26 0.35 0.00 0.61 1.20 0.00 0.00 173.24 175.67 1whq n GLY 3 N 2.32 0.57 0.11 9.45 0.00 -1.26 -4.99 105.19 111.39 1whq n GLY 3 Ca -0.19 0.43 -0.01 0.00 0.00 0.00 0.00 46.02 46.25 1whq n GLY 3 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1whq h ILE 4 N 0.00 0.98 -0.65 -0.61 6.09 -1.95 -3.26 117.51 118.11 1whq h ILE 4 Ca 0.00 -2.49 -0.06 0.00 -1.37 0.00 0.00 64.86 60.94 1whq h ILE 4 Cb 0.00 2.43 -0.03 0.00 0.47 0.00 0.00 36.82 39.69 1whq h ILE 4 CO 0.00 0.56 0.16 0.50 -3.07 0.00 0.00 178.15 176.30 1whq h LYS 5 N 0.00 1.04 0.00 2.19 3.11 -1.92 -2.52 116.57 118.48 1whq h LYS 5 Ca -0.06 -0.25 -0.09 0.00 -2.81 0.00 0.00 60.65 57.44 1whq h LYS 5 Cb 1.57 -0.14 -0.01 0.00 -1.00 0.00 0.00 32.23 32.65 1whq h LYS 5 CO 0.08 0.93 -0.43 -0.91 -2.81 0.00 0.00 179.45 176.31 1whq h ASN 6 N 0.96 0.00 0.56 4.20 4.21 -1.89 -2.40 115.58 121.23 1whq h ASN 6 Ca 0.20 0.00 -0.03 0.00 1.21 0.00 0.00 56.30 57.69 1whq h ASN 6 Cb 0.36 0.00 0.01 0.00 -1.12 0.00 0.00 38.32 37.57 1whq h ASN 6 CO 0.00 0.43 -0.27 0.15 -1.29 0.00 0.00 177.43 176.45 1whq h PHE 7 N 0.00 -0.70 0.82 1.19 3.04 -1.50 -1.91 116.94 117.88 1whq h PHE 7 Ca -0.00 -0.02 -0.04 0.00 3.98 0.00 0.00 57.97 61.89 1whq h PHE 7 Cb 0.83 0.23 0.01 0.00 2.56 0.00 0.00 35.95 39.57 1whq h PHE 7 CO 0.00 -0.37 -0.39 1.25 -2.02 0.00 0.00 178.31 176.78 1whq h LEU 8 N -0.99 -0.93 -0.66 0.59 5.85 -1.51 -0.96 115.31 116.70 1whq h LEU 8 Ca -0.08 0.03 0.10 0.00 0.84 0.00 0.00 57.88 58.77 1whq h LEU 8 Cb 0.64 0.24 -0.11 0.00 0.37 0.00 0.00 40.66 41.80 1whq h LEU 8 CO 0.13 -0.65 -0.43 0.22 -0.34 0.00 0.00 178.44 177.36 1whq h TYR 9 N -1.12 -1.28 0.12 1.25 3.20 -1.53 0.47 116.97 118.09 1whq h TYR 9 Ca -0.11 0.09 0.02 0.00 3.14 0.00 0.00 58.73 61.86 1whq h TYR 9 Cb 0.85 0.65 -0.03 0.00 1.54 0.00 0.00 36.73 39.74 1whq h TYR 9 CO -0.01 -0.41 -0.25 0.00 -1.64 0.00 0.00 178.16 175.84 1whq h ALA 10 N 0.72 -0.43 -0.23 1.82 0.00 -1.30 -0.55 119.26 119.30 1whq h ALA 10 Ca 0.20 -0.04 0.04 0.00 0.00 0.00 0.00 54.91 55.11 1whq h ALA 10 Cb 0.56 0.40 -0.07 0.00 0.00 0.00 0.00 17.79 18.68 1whq h ALA 10 CO -0.74 -0.79 -0.52 2.35 0.00 0.00 0.00 179.25 179.55 1whq h TRP 11 N -0.46 -1.55 -0.18 0.00 7.01 0.06 -0.07 115.95 120.76 1whq h TRP 11 Ca 0.03 0.07 0.05 0.00 2.11 0.00 0.00 58.89 61.15 1whq h TRP 11 Cb 0.48 0.71 -0.06 0.00 -2.10 0.00 0.00 29.16 28.19 1whq h TRP 11 CO -0.23 -0.52 -0.21 0.00 -2.79 0.00 0.00 178.44 174.69 1whq h GLY 13 N -0.25 1.07 1.72 0.00 0.00 -0.37 0.34 103.07 105.59 1whq h GLY 13 Ca 0.12 -0.08 0.04 0.00 0.00 0.00 0.00 47.33 47.40 1whq h GLY 13 CO -0.32 -0.16 0.10 0.50 0.00 0.00 0.00 176.54 176.66 1whq h LYS 14 N 0.33 0.00 -0.70 4.80 1.79 -0.24 0.71 116.57 123.26 1whq h LYS 14 Ca 0.41 0.00 -0.14 0.00 -2.18 0.00 0.00 60.65 58.74 1whq h LYS 14 Cb 0.68 0.00 -0.09 0.00 -1.58 0.00 0.00 32.23 31.24 1whq h LYS 14 CO -0.47 0.00 0.18 0.54 -1.08 0.00 0.00 179.45 178.63 1whq n ARG 15 N -4.30 4.12 -3.53 3.15 1.74 0.10 -4.92 116.66 113.02 1whq n ARG 15 Ca 0.00 -3.07 -0.19 0.00 -0.77 0.00 0.00 57.85 53.83 1whq n ARG 15 Cb 0.22 -2.23 0.07 0.00 -1.02 0.00 0.00 32.46 29.50 1whq n ARG 15 CO 0.00 0.00 0.00 1.17 -1.52 0.00 0.00 177.63 177.28 1whq n LYS 16 N 0.13 -5.92 -4.15 5.56 3.00 0.24 -5.01 118.16 112.01 1whq n LYS 16 Ca 0.36 0.76 -0.16 0.00 -0.00 0.00 0.00 58.31 59.28 1whq n LYS 16 Cb 1.32 -5.60 -0.11 0.00 0.00 0.00 0.00 35.03 30.64 1whq n LYS 16 CO 0.00 0.00 0.00 -1.64 0.00 0.00 0.00 177.40 175.76 1whq s MET 17 N -5.59 0.76 -0.29 1.64 -1.94 -0.13 -4.97 119.30 108.78 1whq s MET 17 Ca 0.00 -0.98 -0.02 0.00 -1.71 0.00 0.00 55.69 52.98 1whq s MET 17 Cb -0.00 -0.60 0.09 0.00 2.01 0.00 0.00 34.83 36.33 1whq s MET 17 CO 0.76 0.12 0.09 0.99 -0.01 0.00 0.00 175.02 176.97 1whq s THR 18 N -1.72 0.64 0.29 2.05 2.01 -1.26 -2.71 115.64 114.94 1whq s THR 18 Ca -0.01 -1.14 -0.29 0.00 0.31 0.00 0.00 61.69 60.55 1whq s THR 18 Cb -0.07 -1.44 -0.10 0.00 0.01 0.00 0.00 72.50 70.90 1whq s THR 18 CO 0.01 -0.61 1.24 -2.16 -0.69 0.00 0.00 174.62 172.41 1whq s PRO 19 N 1.75 4.45 -0.16 4.92 0.04 -1.26 -4.91 135.00 139.83 1whq s PRO 19 Ca 0.08 2.06 -0.03 0.00 0.04 0.00 0.00 61.00 63.15 1whq s PRO 19 Cb -0.17 -3.13 -0.02 0.00 0.04 0.00 0.00 34.50 31.22 1whq s PRO 19 CO -0.25 -0.08 -0.06 0.00 0.04 0.00 0.00 177.00 176.65 1whq s ALA 20 N -0.89 2.88 -0.08 8.56 0.00 -1.18 -4.98 121.76 126.07 1whq s ALA 20 Ca 0.49 -0.88 -0.01 0.00 0.00 0.00 0.00 51.96 51.55 1whq s ALA 20 Cb -0.37 -1.49 -0.03 0.00 0.00 0.00 0.00 23.12 21.23 1whq s ALA 20 CO 0.46 0.14 -0.01 0.71 0.00 0.00 0.00 175.76 177.06 1whq s TYR 21 N 0.51 3.11 -0.08 0.00 1.51 -1.26 -2.91 117.35 118.24 1whq s TYR 21 Ca -0.05 0.16 -0.02 0.00 -1.01 0.00 0.00 57.07 56.15 1whq s TYR 21 Cb -0.15 -1.77 0.04 0.00 -0.11 0.00 0.00 41.96 39.97 1whq s TYR 21 CO 0.03 0.44 0.04 -2.00 -1.11 0.00 0.00 175.55 172.95 1whq s GLU 22 N -0.86 0.20 -0.27 -0.62 2.12 -0.97 -4.97 118.70 113.32 1whq s GLU 22 Ca 0.13 0.18 -0.14 0.00 0.36 0.00 0.00 54.97 55.50 1whq s GLU 22 Cb -0.11 -0.93 -0.04 0.00 0.26 0.00 0.00 34.13 33.31 1whq s GLU 22 CO 0.02 -0.39 0.33 0.42 -0.54 0.00 0.00 175.26 175.10 1whq s ILE 23 N 2.09 5.21 0.33 -3.70 1.01 -1.26 -2.45 121.20 122.42 1whq s ILE 23 Ca 0.04 0.47 0.07 0.00 0.00 0.00 0.00 60.65 61.23 1whq s ILE 23 Cb -0.13 -3.66 -0.02 0.00 0.01 0.00 0.00 42.46 38.66 1whq s ILE 23 CO -0.05 0.18 0.39 -0.13 0.00 0.00 0.00 174.94 175.33 1whq s ARG 24 N 2.00 2.99 -0.26 2.79 0.52 0.47 -4.91 118.95 122.55 1whq s ARG 24 Ca 0.13 -1.10 -0.05 0.00 -0.52 0.00 0.00 55.73 54.19 1whq s ARG 24 Cb -0.16 -2.70 -0.00 0.00 0.52 0.00 0.00 34.95 32.62 1whq s ARG 24 CO 0.10 0.11 0.03 0.00 0.02 0.00 0.00 175.30 175.55 1whq s ALA 25 N -2.21 2.97 0.31 2.13 0.00 -1.26 -1.94 121.76 121.76 1whq s ALA 25 Ca 0.43 -1.31 0.04 0.00 0.00 0.00 0.00 51.96 51.12 1whq s ALA 25 Cb -0.08 -1.95 -0.03 0.00 0.00 0.00 0.00 23.12 21.05 1whq s ALA 25 CO 0.29 -0.68 0.20 0.14 0.00 0.00 0.00 175.76 175.71 1whq s VAL 26 N 1.50 0.19 0.00 0.00 -7.23 0.01 -4.99 120.40 109.87 1whq s VAL 26 Ca 0.04 -2.00 0.00 0.00 -1.81 0.00 0.00 61.98 58.21 1whq s VAL 26 Cb -0.16 -2.49 0.00 0.00 0.56 0.00 0.00 36.38 34.29 1whq s VAL 26 CO 0.00 0.00 0.00 0.61 -0.31 0.00 0.00 175.10 175.40 1whq n GLY 27 N -0.59 -1.09 3.83 2.32 0.00 -1.26 0.52 105.19 108.92 1whq n GLY 27 Ca 0.03 -2.12 -0.28 0.00 0.00 0.00 0.00 46.02 43.65 1whq n GLY 27 CO 0.00 0.00 0.00 -1.31 0.00 0.00 0.00 173.32 172.01 1whq s ASN 28 N -4.00 5.76 0.63 1.61 0.02 -0.72 -4.92 114.94 113.31 1whq s ASN 28 Ca 0.00 0.01 0.21 0.00 -1.02 0.00 0.00 52.86 52.06 1whq s ASN 28 Cb 0.00 -1.60 1.00 0.00 0.02 0.00 0.00 41.25 40.67 1whq s ASN 28 CO 0.00 0.11 1.52 0.07 0.02 0.00 0.00 177.10 178.82 1whq h LYS 29 N 2.72 0.00 0.00 -0.60 -0.00 -2.02 -0.07 116.57 116.60 1whq h LYS 29 Ca -0.47 0.00 -0.13 0.00 -0.00 0.00 0.00 60.65 60.05 1whq h LYS 29 Cb 1.18 0.00 -0.02 0.00 -0.00 0.00 0.00 32.23 33.39 1whq h LYS 29 CO 0.66 0.00 -0.91 -0.91 -0.00 0.00 0.00 179.45 178.30 1whq h ASN 30 N 0.00 0.00 -3.54 7.07 4.21 -2.01 -3.43 115.58 117.88 1whq h ASN 30 Ca 0.19 -0.33 -0.75 0.00 1.21 0.00 0.00 56.30 56.62 1whq h ASN 30 Cb 1.74 0.00 -0.27 0.00 -1.12 0.00 0.00 38.32 38.67 1whq h ASN 30 CO -0.00 1.18 -0.16 -0.60 -1.29 0.00 0.00 177.43 176.56 1whq s ARG 31 N -2.29 3.04 0.31 0.81 3.52 -0.04 -5.06 118.95 119.24 1whq s ARG 31 Ca -0.23 -2.10 -0.28 0.00 -0.13 0.00 0.00 55.73 52.99 1whq s ARG 31 Cb 0.04 -4.19 -0.10 0.00 -1.56 0.00 0.00 34.95 29.15 1whq s ARG 31 CO 0.44 -1.27 1.15 -1.14 -0.81 0.00 0.00 175.30 173.68 1whq s GLN 32 N 0.81 4.48 0.08 5.12 0.74 -1.21 -1.76 119.66 127.90 1whq s GLN 32 Ca 0.11 1.88 0.03 0.00 0.05 0.00 0.00 55.36 57.43 1whq s GLN 32 Cb -0.21 -3.06 -0.03 0.00 1.10 0.00 0.00 33.01 30.81 1whq s GLN 32 CO -0.03 0.04 -0.08 0.15 -0.55 0.00 0.00 175.29 174.81 1whq s LYS 33 N -1.69 0.73 -0.08 1.67 1.02 0.18 -4.62 119.74 116.95 1whq s LYS 33 Ca 0.48 -1.06 0.00 0.00 0.02 0.00 0.00 55.97 55.41 1whq s LYS 33 Cb -0.33 -0.36 0.02 0.00 -0.52 0.00 0.00 37.83 36.64 1whq s LYS 33 CO 0.43 0.05 -0.07 -0.06 -0.92 0.00 0.00 175.35 174.77 1whq s PHE 34 N -2.38 1.23 -0.22 3.18 0.08 -0.82 -0.81 117.98 118.25 1whq s PHE 34 Ca 0.02 -0.52 -0.07 0.00 0.12 0.00 0.00 56.93 56.48 1whq s PHE 34 Cb -0.03 -1.04 -0.04 0.00 -0.57 0.00 0.00 43.02 41.35 1whq s PHE 34 CO -0.01 -0.38 0.07 -1.64 -0.10 0.00 0.00 175.22 173.16 1whq s MET 35 N 1.38 3.81 -0.04 0.44 -1.94 -0.82 -2.59 119.30 119.55 1whq s MET 35 Ca -0.02 -0.41 -0.01 0.00 -1.71 0.00 0.00 55.69 53.53 1whq s MET 35 Cb -0.14 -3.27 -0.04 0.00 2.01 0.00 0.00 34.83 33.40 1whq s MET 35 CO -0.04 0.04 0.06 0.00 -0.01 0.00 0.00 175.02 175.07 1whq s GLU 37 N -1.40 -0.02 -0.14 0.00 -1.05 -1.02 -1.53 118.70 113.53 1whq s GLU 37 Ca 0.19 0.24 0.02 0.00 -0.15 0.00 0.00 54.97 55.28 1whq s GLU 37 Cb -0.12 -0.26 0.01 0.00 -0.44 0.00 0.00 34.13 33.32 1whq s GLU 37 CO 0.09 -0.18 -0.22 0.54 0.95 0.00 0.00 175.26 176.44 1whq s VAL 38 N 1.21 2.04 0.09 1.83 0.11 -1.08 -2.28 120.40 122.31 1whq s VAL 38 Ca -0.08 -0.97 0.07 0.00 -2.93 0.00 0.00 61.98 58.08 1whq s VAL 38 Cb -0.13 -1.81 -0.04 0.00 -1.53 0.00 0.00 36.38 32.88 1whq s VAL 38 CO -0.04 0.55 -0.14 -0.13 -3.33 0.00 0.00 175.10 172.01 1whq s ARG 39 N 0.86 2.03 -0.05 1.54 1.81 -1.15 -2.50 118.95 121.50 1whq s ARG 39 Ca -0.06 -1.04 -0.02 0.00 -1.72 0.00 0.00 55.73 52.89 1whq s ARG 39 Cb -0.15 -2.23 0.03 0.00 -0.45 0.00 0.00 34.95 32.15 1whq s ARG 39 CO -0.03 0.51 0.08 0.08 -0.68 0.00 0.00 175.30 175.26 1whq s VAL 40 N -1.11 -0.13 0.49 3.52 1.01 -1.26 -3.09 120.40 119.83 1whq s VAL 40 Ca 0.18 0.38 -0.19 0.00 0.00 0.00 0.00 61.98 62.35 1whq s VAL 40 Cb -0.11 -0.17 -0.13 0.00 0.00 0.00 0.00 36.38 35.97 1whq s VAL 40 CO 0.10 0.16 0.20 1.21 0.00 0.00 0.00 175.10 176.77 1whq n GLU 41 N 5.09 0.23 0.00 2.72 2.13 -1.26 -1.82 120.64 127.73 1whq n GLU 41 Ca -0.08 0.09 0.00 0.00 0.66 0.00 0.00 57.16 57.83 1whq n GLU 41 Cb 0.50 -1.27 0.00 0.00 0.27 0.00 0.00 31.44 30.94 1whq n GLU 41 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 1whq n GLY 42 N 2.16 2.15 3.94 8.31 0.00 -1.26 -4.98 105.19 115.51 1whq n GLY 42 Ca 0.10 -0.44 -0.25 0.00 0.00 0.00 0.00 46.02 45.43 1whq n GLY 42 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1whq s PHE 43 N -0.37 3.48 -0.23 1.61 0.08 -0.76 -5.04 117.98 116.76 1whq s PHE 43 Ca 0.00 0.24 0.00 0.00 0.12 0.00 0.00 56.93 57.29 1whq s PHE 43 Cb 0.00 -1.78 -0.15 0.00 -0.57 0.00 0.00 43.02 40.52 1whq s PHE 43 CO 0.00 0.34 -0.21 0.09 -0.10 0.00 0.00 175.22 175.34 1whq n ASN 44 N -1.11 2.17 -4.78 1.36 3.02 -1.26 -4.68 115.26 109.98 1whq n ASN 44 Ca -0.06 -0.08 -0.36 0.00 -0.03 0.00 0.00 54.58 54.04 1whq n ASN 44 Cb 0.55 -0.40 -0.01 0.00 -0.61 0.00 0.00 39.78 39.31 1whq n ASN 44 CO 0.00 0.00 0.00 -0.47 -2.62 0.00 0.00 177.26 174.17 1whq s TYR 45 N -2.46 2.89 0.01 3.10 5.04 -1.26 -5.00 117.35 119.67 1whq s TYR 45 Ca -0.31 1.56 0.04 0.00 -2.44 0.00 0.00 57.07 55.91 1whq s TYR 45 Cb 0.08 -3.29 -0.01 0.00 0.35 0.00 0.00 41.96 39.09 1whq s TYR 45 CO 0.52 -1.34 -0.11 0.00 -1.34 0.00 0.00 175.55 173.28 1whq s ALA 46 N -1.65 0.93 -0.36 3.97 0.00 -1.26 -4.71 121.76 118.67 1whq s ALA 46 Ca 0.65 -0.56 -0.28 0.00 0.00 0.00 0.00 51.96 51.77 1whq s ALA 46 Cb -0.25 -0.20 -0.03 0.00 0.00 0.00 0.00 23.12 22.64 1whq s ALA 46 CO 0.30 0.20 1.94 0.20 0.00 0.00 0.00 175.76 178.40 1whq s GLY 47 N -0.54 0.55 -0.15 0.00 0.00 -1.04 -4.77 107.32 101.37 1whq s GLY 47 Ca 0.03 0.21 -0.13 0.00 0.00 0.00 0.00 44.72 44.83 1whq s GLY 47 CO 0.00 3.46 0.28 1.06 0.00 0.00 0.00 173.10 177.90 1whq s MET 48 N 6.20 4.16 -0.01 2.90 -1.94 -1.26 -2.64 119.30 126.71 1whq s MET 48 Ca 0.83 0.08 0.01 0.00 -1.71 0.00 0.00 55.69 54.90 1whq s MET 48 Cb -0.23 -3.39 0.00 0.00 2.01 0.00 0.00 34.83 33.22 1whq s MET 48 CO 0.31 0.32 -0.03 0.20 -0.01 0.00 0.00 175.02 175.81 1whq s GLY 49 N 0.23 0.18 -0.06 -0.03 0.00 -0.58 -4.26 107.32 102.79 1whq s GLY 49 Ca 0.16 -0.11 0.03 0.00 0.00 0.00 0.00 44.72 44.80 1whq s GLY 49 CO 0.04 -0.03 -0.14 0.54 0.00 0.00 0.00 173.10 173.51 1whq s ASN 50 N 0.06 1.93 -0.19 1.64 4.22 -1.26 -0.59 114.94 120.75 1whq s ASN 50 Ca -0.00 -0.33 -0.28 0.00 -2.14 0.00 0.00 52.86 50.11 1whq s ASN 50 Cb -0.03 -0.81 0.12 0.00 1.28 0.00 0.00 41.25 41.80 1whq s ASN 50 CO -0.00 0.07 0.96 -0.44 -2.04 0.00 0.00 177.10 175.64 1whq s SER 51 N 0.50 -0.45 0.59 3.54 0.01 -1.07 -4.80 113.70 112.02 1whq s SER 51 Ca -0.13 0.63 0.29 0.00 1.31 0.00 0.00 55.95 58.06 1whq s SER 51 Cb -0.15 0.56 1.64 0.00 0.21 0.00 0.00 66.02 68.29 1whq s SER 51 CO 0.04 -0.31 2.08 0.71 0.41 0.00 0.00 173.24 176.17 1whq h THR 52 N 3.01 0.46 -2.07 1.44 1.35 -1.85 -2.17 112.91 113.07 1whq h THR 52 Ca -0.23 0.00 -0.54 0.00 -0.55 0.00 0.00 66.41 65.09 1whq h THR 52 Cb 1.16 0.82 -0.08 0.00 -1.73 0.00 0.00 68.15 68.33 1whq h THR 52 CO 0.24 0.00 -0.58 0.20 -0.25 0.00 0.00 175.52 175.14 1whq s ASN 53 N -5.73 4.79 -0.13 5.36 0.01 -1.26 -4.45 114.94 113.53 1whq s ASN 53 Ca -0.05 -0.62 -0.23 0.00 -0.71 0.00 0.00 52.86 51.25 1whq s ASN 53 Cb 0.15 -0.90 -0.21 0.00 0.41 0.00 0.00 41.25 40.70 1whq s ASN 53 CO 0.55 -0.13 0.64 0.11 -1.51 0.00 0.00 177.10 176.76 1whq h LYS 54 N 1.67 -0.00 -0.63 -0.60 1.57 -1.92 -2.95 116.57 113.71 1whq h LYS 54 Ca -0.45 0.00 0.07 0.00 -1.87 0.00 0.00 60.65 58.40 1whq h LYS 54 Cb 1.25 0.00 -0.10 0.00 0.08 0.00 0.00 32.23 33.46 1whq h LYS 54 CO 0.61 0.78 -0.54 -0.22 -0.57 0.00 0.00 179.45 179.52 1whq h LYS 55 N -0.99 -0.23 0.30 3.15 3.64 -1.97 -0.33 116.57 120.15 1whq h LYS 55 Ca -0.00 0.02 -0.00 0.00 -1.27 0.00 0.00 60.65 59.39 1whq h LYS 55 Cb 0.79 0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 32.65 1whq h LYS 55 CO 0.00 -0.16 -0.25 0.22 -2.27 0.00 0.00 179.45 176.99 1whq h ASP 56 N -0.24 -0.66 -0.97 4.20 1.82 -1.97 -2.44 116.42 116.16 1whq h ASP 56 Ca 0.13 0.05 0.31 0.00 -0.39 0.00 0.00 57.03 57.14 1whq h ASP 56 Cb 0.54 0.22 -0.17 0.00 0.68 0.00 0.00 39.33 40.60 1whq h ASP 56 CO -0.72 -0.38 0.33 0.00 -1.61 0.00 0.00 179.24 176.85 1whq h ALA 57 N 0.05 1.63 -0.32 -0.78 0.00 -1.13 0.49 119.26 119.20 1whq h ALA 57 Ca -0.02 0.26 0.00 0.00 0.00 0.00 0.00 54.91 55.16 1whq h ALA 57 Cb 0.51 0.37 -0.02 0.00 0.00 0.00 0.00 17.79 18.65 1whq h ALA 57 CO -0.02 -0.66 0.21 1.96 0.00 0.00 0.00 179.25 180.74 1whq h GLN 58 N 0.11 0.43 -0.57 0.00 1.08 -0.60 -2.24 115.11 113.32 1whq h GLN 58 Ca 0.68 -0.03 0.06 0.00 -1.45 0.00 0.00 58.65 57.91 1whq h GLN 58 Cb 1.58 -0.10 -0.05 0.00 -0.05 0.00 0.00 27.48 28.86 1whq h GLN 58 CO -0.75 0.29 0.28 0.77 -0.95 0.00 0.00 178.83 178.47 1whq h SER 59 N 0.44 0.39 -0.09 1.46 0.02 0.14 -2.32 113.55 113.59 1whq h SER 59 Ca 0.12 0.04 0.02 0.00 -0.84 0.00 0.00 61.79 61.13 1whq h SER 59 Cb -0.04 -0.03 -0.02 0.00 0.14 0.00 0.00 62.40 62.44 1whq h SER 59 CO -0.03 0.26 -0.05 0.78 -1.14 0.00 0.00 176.83 176.66 1whq h ASN 60 N 0.53 -0.15 0.11 3.07 2.35 -1.05 -1.66 115.58 118.78 1whq h ASN 60 Ca 0.26 0.04 0.01 0.00 -0.55 0.00 0.00 56.30 56.06 1whq h ASN 60 Cb 0.19 0.09 -0.04 0.00 0.05 0.00 0.00 38.32 38.60 1whq h ASN 60 CO -0.19 -0.06 -0.48 0.00 -1.65 0.00 0.00 177.43 175.05 1whq h ALA 61 N 1.05 -0.96 -0.04 -0.83 0.00 -0.97 0.21 119.26 117.72 1whq h ALA 61 Ca 0.05 -0.10 0.02 0.00 0.00 0.00 0.00 54.91 54.88 1whq h ALA 61 Cb 0.12 0.86 -0.04 0.00 0.00 0.00 0.00 17.79 18.73 1whq h ALA 61 CO -0.12 -1.08 -0.40 0.00 0.00 0.00 0.00 179.25 177.65 1whq h ALA 62 N -0.64 -0.81 -0.75 0.00 0.00 -1.33 -1.36 119.26 114.36 1whq h ALA 62 Ca -0.01 -0.06 0.15 0.00 0.00 0.00 0.00 54.91 54.99 1whq h ALA 62 Cb 0.69 0.86 -0.14 0.00 0.00 0.00 0.00 17.79 19.20 1whq h ALA 62 CO -0.26 -0.94 -0.22 -0.09 0.00 0.00 0.00 179.25 177.74 1whq h ARG 63 N -0.47 -0.02 0.03 0.00 9.65 -1.17 0.39 114.38 122.79 1whq h ARG 63 Ca 0.01 0.00 0.00 0.00 -1.10 0.00 0.00 59.98 58.90 1whq h ARG 63 Cb 0.52 0.01 -0.01 0.00 -1.39 0.00 0.00 29.97 29.10 1whq h ARG 63 CO -0.29 -0.02 -0.09 -0.44 2.80 0.00 0.00 179.97 181.93 1whq h ASP 64 N -0.02 -0.28 -0.86 -3.80 5.19 -0.25 -1.87 116.42 114.53 1whq h ASP 64 Ca 0.35 0.03 0.22 0.00 -0.62 0.00 0.00 57.03 57.01 1whq h ASP 64 Cb 0.56 0.10 -0.14 0.00 0.18 0.00 0.00 39.33 40.03 1whq h ASP 64 CO -0.78 -0.10 0.19 0.15 -3.12 0.00 0.00 179.24 175.58 1whq h PHE 65 N -0.14 0.28 -0.81 4.55 3.57 -0.70 0.30 116.94 123.98 1whq h PHE 65 Ca -0.00 0.05 0.15 0.00 3.53 0.00 0.00 57.97 61.70 1whq h PHE 65 Cb 0.14 0.02 -0.10 0.00 2.79 0.00 0.00 35.95 38.80 1whq h PHE 65 CO -0.28 -0.22 0.36 0.28 -2.23 0.00 0.00 178.31 176.22 1whq h VAL 66 N 0.19 0.66 -0.90 1.41 2.07 -0.44 0.58 116.25 119.82 1whq h VAL 66 Ca 0.53 -0.17 0.03 0.00 0.82 0.00 0.00 66.70 67.91 1whq h VAL 66 Cb 1.04 0.11 -0.05 0.00 -1.52 0.00 0.00 31.29 30.88 1whq h VAL 66 CO -0.66 0.09 0.59 0.78 0.02 0.00 0.00 177.57 178.39 1whq h ASN 67 N 0.50 0.99 -0.24 0.57 2.35 0.40 -1.65 115.58 118.48 1whq h ASN 67 Ca 0.45 -0.02 -0.05 0.00 -0.55 0.00 0.00 56.30 56.13 1whq h ASN 67 Cb 0.69 -0.23 -0.02 0.00 0.05 0.00 0.00 38.32 38.81 1whq h ASN 67 CO -0.41 0.69 -0.01 0.22 -1.65 0.00 0.00 177.43 176.27 1whq h TYR 68 N 1.15 0.58 -0.42 1.19 3.20 -0.71 -2.74 116.97 119.22 1whq h TYR 68 Ca 0.35 -0.06 0.00 0.00 3.14 0.00 0.00 58.73 62.16 1whq h TYR 68 Cb -0.03 -0.17 -0.02 0.00 1.54 0.00 0.00 36.73 38.06 1whq h TYR 68 CO -0.00 0.57 0.27 -0.07 -1.64 0.00 0.00 178.16 177.29 1whq h LEU 69 N 0.53 0.49 -0.85 2.82 3.38 -0.75 -1.73 115.31 119.20 1whq h LEU 69 Ca 0.11 -0.03 -0.03 0.00 0.09 0.00 0.00 57.88 58.03 1whq h LEU 69 Cb 0.36 -0.12 -0.04 0.00 0.09 0.00 0.00 40.66 40.95 1whq h LEU 69 CO 0.01 0.37 0.43 0.58 0.09 0.00 0.00 178.44 179.92 1whq h VAL 70 N 0.56 1.26 -0.56 1.22 2.07 -1.34 0.24 116.25 119.70 1whq h VAL 70 Ca 0.15 -0.69 -0.01 0.00 0.82 0.00 0.00 66.70 66.97 1whq h VAL 70 Cb -0.05 0.15 -0.03 0.00 -1.52 0.00 0.00 31.29 29.85 1whq h VAL 70 CO -0.03 0.30 0.31 0.03 0.02 0.00 0.00 177.57 178.20 1whq h ARG 71 N 1.20 0.77 0.00 1.57 2.47 -1.18 -1.26 114.38 117.96 1whq h ARG 71 Ca 0.29 -0.09 0.00 0.00 -1.26 0.00 0.00 59.98 58.92 1whq h ARG 71 Cb 0.09 -0.15 0.00 0.00 -1.65 0.00 0.00 29.97 28.26 1whq h ARG 71 CO -0.04 0.59 0.00 0.44 0.56 0.00 0.00 179.97 181.52 1whq n ILE 72 N -4.61 0.01 -2.99 2.04 -5.35 -0.69 -4.89 119.36 102.89 1whq n ILE 72 Ca 0.03 0.00 -0.12 0.00 -0.27 0.00 0.00 62.75 62.39 1whq n ILE 72 Cb 0.08 -0.56 0.06 0.00 -1.74 0.00 0.00 39.64 37.48 1whq n ILE 72 CO 0.00 0.00 0.00 -3.20 -1.76 0.00 0.00 176.55 171.59 1whq n ASN 73 N -1.03 -2.80 -0.01 7.28 2.85 -0.47 -4.95 115.26 116.14 1whq n ASN 73 Ca 0.21 -0.38 0.03 0.00 -0.11 0.00 0.00 54.58 54.32 1whq n ASN 73 Cb 0.11 -3.42 -0.05 0.00 1.24 0.00 0.00 39.78 37.65 1whq n ASN 73 CO 0.00 0.00 0.00 -0.62 -2.11 0.00 0.00 177.26 174.53 1whq n GLU 74 N -3.09 0.56 -3.92 1.20 -0.58 0.76 -5.01 120.64 110.55 1whq n GLU 74 Ca -0.13 -0.06 -0.12 0.00 -0.42 0.00 0.00 57.16 56.43 1whq n GLU 74 Cb 0.59 -1.17 -0.13 0.00 -0.57 0.00 0.00 31.44 30.15 1whq n GLU 74 CO 0.00 0.00 0.00 0.08 -0.48 0.00 0.00 177.13 176.73 1whq s VAL 75 N -2.45 0.07 -0.02 2.62 1.01 -1.19 -4.95 120.40 115.48 1whq s VAL 75 Ca -0.03 -0.21 -0.18 0.00 0.00 0.00 0.00 61.98 61.57 1whq s VAL 75 Cb 0.04 -0.10 -0.05 0.00 0.00 0.00 0.00 36.38 36.27 1whq s VAL 75 CO 0.29 -0.09 0.49 -0.54 0.00 0.00 0.00 175.10 175.26 1whq s LYS 76 N -0.31 4.17 0.60 2.72 1.02 -1.26 -4.05 119.74 122.62 1whq s LYS 76 Ca -0.03 0.54 0.31 0.00 0.02 0.00 0.00 55.97 56.81 1whq s LYS 76 Cb -0.02 -3.31 1.86 0.00 -0.52 0.00 0.00 37.83 35.84 1whq s LYS 76 CO -0.00 0.47 2.25 0.66 -0.92 0.00 0.00 175.35 177.81 1whq h SER 77 N 5.40 0.00 0.12 2.83 4.64 -1.97 -0.45 113.55 124.12 1whq h SER 77 Ca -0.47 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.85 1whq h SER 77 Cb 1.20 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.29 1whq h SER 77 CO 0.67 0.00 0.00 -0.33 -0.87 0.00 0.00 176.83 176.30 1whq h GLU 78 N 0.00 0.00 0.01 4.77 5.08 -2.01 -2.15 114.58 120.28 1whq h GLU 78 Ca 0.01 0.00 -0.37 0.00 -1.00 0.00 0.00 59.36 57.99 1whq h GLU 78 Cb 0.05 0.00 -0.07 0.00 0.50 0.00 0.00 28.75 29.23 1whq h GLU 78 CO -0.00 0.00 -2.37 0.39 -1.00 0.00 0.00 179.01 176.03 1whq n GLU 79 N -2.77 0.67 -2.19 2.33 -0.58 -0.19 -4.95 120.64 112.97 1whq n GLU 79 Ca -0.02 0.08 -0.41 0.00 -0.42 0.00 0.00 57.16 56.39 1whq n GLU 79 Cb 0.09 -1.54 -0.03 0.00 -0.57 0.00 0.00 31.44 29.39 1whq n GLU 79 CO 0.00 0.00 0.00 0.08 -0.48 0.00 0.00 177.13 176.73 1whq s VAL 80 N -2.51 2.91 0.88 2.62 1.01 -0.81 -5.01 120.40 119.49 1whq s VAL 80 Ca -0.20 0.88 -0.11 0.00 0.00 0.00 0.00 61.98 62.55 1whq s VAL 80 Cb 0.07 -3.56 0.12 0.00 0.00 0.00 0.00 36.38 33.01 1whq s VAL 80 CO 0.74 0.20 1.09 -2.16 0.00 0.00 0.00 175.10 174.97 1whq s PRO 81 N -1.42 1.39 0.43 2.72 0.04 -1.26 -4.95 135.00 131.96 1whq s PRO 81 Ca 0.50 0.86 -0.21 0.00 0.04 0.00 0.00 61.00 62.19 1whq s PRO 81 Cb -0.38 -1.82 -0.10 0.00 0.04 0.00 0.00 34.50 32.24 1whq s PRO 81 CO 0.48 -2.16 0.97 0.00 0.04 0.00 0.00 177.00 176.33 1whq s ALA 82 N -2.93 3.02 -0.60 8.56 0.00 -1.26 -4.90 121.76 123.64 1whq s ALA 82 Ca 0.63 0.47 -0.26 0.00 0.00 0.00 0.00 51.96 52.80 1whq s ALA 82 Cb -0.18 -3.18 -0.23 0.00 0.00 0.00 0.00 23.12 19.53 1whq s ALA 82 CO 0.57 0.02 1.83 0.28 0.00 0.00 0.00 175.76 178.46 1whq n VAL 83 N -0.60 1.06 -3.30 0.00 0.31 -1.26 -4.69 118.33 109.84 1whq n VAL 83 Ca 0.07 -0.97 0.03 0.00 -0.01 0.00 0.00 64.34 63.46 1whq n VAL 83 Cb 0.53 -2.16 -0.02 0.00 -0.91 0.00 0.00 33.84 31.28 1whq n VAL 83 CO 0.00 0.00 0.00 -0.83 -1.32 0.00 0.00 176.83 174.68 1whq s GLY 84 N 6.19 -0.71 -0.16 2.92 0.00 -1.26 -5.15 107.32 109.14 1whq s GLY 84 Ca 0.65 2.29 -0.05 0.00 0.00 0.00 0.00 44.72 47.61 1whq s GLY 84 CO 0.20 3.36 0.00 -0.42 0.00 0.00 0.00 173.10 176.25 1whq s ILE 85 N 2.83 4.25 0.38 0.90 1.01 -1.26 -5.09 121.20 124.22 1whq s ILE 85 Ca 0.08 -0.23 -0.25 0.00 0.00 0.00 0.00 60.65 60.24 1whq s ILE 85 Cb -0.12 -2.88 -0.09 0.00 0.01 0.00 0.00 42.46 39.38 1whq s ILE 85 CO -0.18 0.48 1.10 0.68 0.00 0.00 0.00 174.94 177.02 1whq s VAL 86 N 0.33 3.47 0.53 2.92 -7.23 -1.26 -5.01 120.40 114.15 1whq s VAL 86 Ca -0.01 1.22 -0.20 0.00 -1.81 0.00 0.00 61.98 61.18 1whq s VAL 86 Cb -0.13 -3.67 -0.06 0.00 0.56 0.00 0.00 36.38 33.07 1whq s VAL 86 CO 0.02 0.09 1.13 -2.16 -0.31 0.00 0.00 175.10 173.87 1whq s PRO 87 N -2.27 3.41 0.55 4.82 0.04 -1.26 -5.01 135.00 135.28 1whq s PRO 87 Ca 0.56 1.63 -0.19 0.00 0.04 0.00 0.00 61.00 63.04 1whq s PRO 87 Cb -0.27 -2.06 -0.06 0.00 0.04 0.00 0.00 34.50 32.16 1whq s PRO 87 CO 0.34 -0.81 1.13 -1.25 0.04 0.00 0.00 177.00 176.45 1whq s PRO 88 N -3.21 3.35 0.12 0.56 0.04 -1.26 -4.98 135.00 129.62 1whq s PRO 88 Ca 0.72 1.60 -0.13 0.00 0.04 0.00 0.00 61.00 63.23 1whq s PRO 88 Cb -0.24 -2.00 -0.07 0.00 0.04 0.00 0.00 34.50 32.22 1whq s PRO 88 CO 0.28 -0.85 1.44 -1.00 0.04 0.00 0.00 177.00 176.91 1whq h PRO 89 N 1.17 0.81 -6.68 0.56 0.13 -2.07 -3.45 132.00 122.47 1whq h PRO 89 Ca -0.50 -0.43 -0.52 0.00 -0.87 0.00 0.00 66.00 63.68 1whq h PRO 89 Cb 1.26 0.02 0.22 0.00 0.13 0.00 0.00 31.00 32.63 1whq h PRO 89 CO 0.57 1.06 -0.82 0.43 -0.23 0.00 0.00 178.00 179.01 1whq n SER 90 N -4.17 -2.53 -3.82 1.44 7.64 -1.26 -4.97 113.62 105.95 1whq n SER 90 Ca -0.03 0.23 -0.28 0.00 1.01 0.00 0.00 58.87 59.80 1whq n SER 90 Cb 0.51 -1.11 -0.12 0.00 -1.01 0.00 0.00 64.21 62.47 1whq n SER 90 CO 0.00 0.00 0.00 -0.83 -3.01 0.00 0.00 175.04 171.20 1whq s GLY 91 N -1.87 2.48 0.17 0.23 0.00 -1.26 -5.09 107.32 101.97 1whq s GLY 91 Ca 0.55 -3.42 -0.30 0.00 0.00 0.00 0.00 44.72 41.55 1whq s GLY 91 CO 0.69 1.25 1.32 2.56 0.00 0.00 0.00 173.10 178.92 1whq s PRO 92 N -0.83 4.37 0.22 2.90 0.04 -1.26 -4.94 135.00 135.50 1whq s PRO 92 Ca 0.23 2.04 -0.30 0.00 0.04 0.00 0.00 61.00 63.02 1whq s PRO 92 Cb -0.10 -3.22 -0.16 0.00 0.04 0.00 0.00 34.50 31.07 1whq s PRO 92 CO -0.12 -0.30 0.88 -1.13 0.04 0.00 0.00 177.00 176.37 1whq n SER 93 N 3.02 0.38 -3.72 6.66 3.41 -1.26 -4.98 113.62 117.14 1whq n SER 93 Ca 0.08 1.15 -0.20 0.00 -0.26 0.00 0.00 58.87 59.64 1whq n SER 93 Cb 0.43 -1.14 -0.18 0.00 -0.26 0.00 0.00 64.21 63.06 1whq n SER 93 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1whq s SER 94 N -0.57 1.12 0.00 4.04 1.04 -1.26 -5.33 113.70 112.73 1whq s SER 94 Ca 0.65 0.02 0.00 0.00 0.48 0.00 0.00 55.95 57.10 1whq s SER 94 Cb -0.84 -0.23 0.00 0.00 0.10 0.00 0.00 66.02 65.06 1whq s SER 94 CO 0.57 -0.21 0.00 0.61 0.98 0.00 0.00 173.24 175.19