#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2k1m s GLU 2 N 0.00 1.67 0.42 0.54 2.02 -1.26 -5.15 118.70 116.93 2k1m s GLU 2 Ca 0.00 -1.77 -0.07 0.00 0.02 0.00 0.00 54.97 53.15 2k1m s GLU 2 Cb 0.00 -1.71 0.10 0.00 0.10 0.00 0.00 34.13 32.62 2k1m s GLU 2 CO 0.00 0.30 0.37 -0.35 0.02 0.00 0.00 175.26 175.60 2k1m n PRO 3 N -0.62 -1.74 0.07 0.39 -0.04 -1.26 -4.98 135.00 126.82 2k1m n PRO 3 Ca -0.05 -0.59 -0.20 0.00 -0.04 0.00 0.00 63.50 62.61 2k1m n PRO 3 Cb 0.60 -0.55 -0.11 0.00 -0.04 0.00 0.00 33.50 33.40 2k1m n PRO 3 CO 0.00 0.00 0.00 0.78 -0.04 0.00 0.00 175.50 176.24 2k1m h GLY 4 N -1.26 0.68 -2.46 0.55 0.00 -2.09 -3.46 103.07 95.03 2k1m h GLY 4 Ca -0.14 -1.33 -0.56 0.00 0.00 0.00 0.00 47.33 45.30 2k1m h GLY 4 CO 0.09 1.17 -0.62 1.25 0.00 0.00 0.00 176.54 178.43 2k1m s LYS 5 N -3.11 2.28 0.60 4.80 2.47 -1.26 -5.13 119.74 120.39 2k1m s LYS 5 Ca -0.09 -1.47 -0.10 0.00 -1.56 0.00 0.00 55.97 52.75 2k1m s LYS 5 Cb 0.06 -2.14 -0.03 0.00 -1.46 0.00 0.00 37.83 34.26 2k1m s LYS 5 CO 0.92 0.30 0.98 0.15 0.16 0.00 0.00 175.35 177.85 2k1m s LYS 6 N -3.71 3.48 0.28 4.03 1.02 -1.26 -5.03 119.74 118.55 2k1m s LYS 6 Ca 0.33 0.57 -0.29 0.00 0.02 0.00 0.00 55.97 56.59 2k1m s LYS 6 Cb -0.05 -2.15 -0.10 0.00 -0.52 0.00 0.00 37.83 35.02 2k1m s LYS 6 CO 0.20 -0.54 1.25 -1.25 -0.92 0.00 0.00 175.35 174.09 2k1m s PRO 7 N -5.10 4.44 -0.51 -1.68 0.04 -1.26 -4.88 135.00 126.05 2k1m s PRO 7 Ca 0.54 2.06 -0.31 0.00 0.04 0.00 0.00 61.00 63.32 2k1m s PRO 7 Cb -0.11 -3.14 -0.12 0.00 0.04 0.00 0.00 34.50 31.18 2k1m s PRO 7 CO 0.51 -0.10 2.36 0.28 0.04 0.00 0.00 177.00 180.10 2k1m n VAL 8 N 1.42 0.08 -2.55 -0.36 0.31 -1.26 -4.90 118.33 111.07 2k1m n VAL 8 Ca 0.01 -0.38 -0.39 0.00 -0.01 0.00 0.00 64.34 63.57 2k1m n VAL 8 Cb 0.43 -1.82 -0.05 0.00 -0.91 0.00 0.00 33.84 31.50 2k1m n VAL 8 CO 0.00 0.00 0.00 -0.94 -1.32 0.00 0.00 176.83 174.57 2k1m s SER 9 N 9.19 7.15 -0.16 4.52 1.04 -1.26 -4.96 113.70 129.23 2k1m s SER 9 Ca 1.11 2.13 0.18 0.00 0.48 0.00 0.00 55.95 59.84 2k1m s SER 9 Cb -0.70 -2.61 0.40 0.00 0.10 0.00 0.00 66.02 63.21 2k1m s SER 9 CO 0.41 -0.22 1.27 0.00 0.98 0.00 0.00 173.24 175.69 2k1m n ALA 10 N 0.77 2.65 -3.54 5.32 0.00 -1.26 -4.71 120.51 119.74 2k1m n ALA 10 Ca 0.01 -2.53 -0.29 0.00 0.00 0.00 0.00 53.44 50.63 2k1m n ALA 10 Cb 0.47 -0.53 -0.12 0.00 0.00 0.00 0.00 19.45 19.27 2k1m n ALA 10 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.50 177.44 2k1m s PHE 11 N -2.88 1.26 0.21 0.00 0.40 -1.26 -1.36 117.98 114.35 2k1m s PHE 11 Ca 0.37 -2.05 -0.10 0.00 -0.60 0.00 0.00 56.93 54.55 2k1m s PHE 11 Cb 0.31 -1.27 0.28 0.00 0.51 0.00 0.00 43.02 42.85 2k1m s PHE 11 CO 0.05 -0.80 1.70 1.03 0.70 0.00 0.00 175.22 177.89 2k1m h SER 12 N 6.63 -0.06 -3.50 1.36 0.87 -1.33 -3.37 113.55 114.15 2k1m h SER 12 Ca 0.08 0.12 -0.59 0.00 -1.23 0.00 0.00 61.79 60.17 2k1m h SER 12 Cb 0.94 0.17 -0.39 0.00 -0.44 0.00 0.00 62.40 62.68 2k1m h SER 12 CO 0.36 -0.02 -0.77 -0.75 -0.53 0.00 0.00 176.83 175.12 2k1m s LYS 13 N -6.12 1.27 0.26 2.24 2.36 -0.44 -4.97 119.74 114.34 2k1m s LYS 13 Ca -0.13 -0.89 -0.29 0.00 -2.55 0.00 0.00 55.97 52.11 2k1m s LYS 13 Cb 0.18 -2.43 -0.09 0.00 -1.05 0.00 0.00 37.83 34.43 2k1m s LYS 13 CO 0.74 -0.66 1.15 0.21 1.55 0.00 0.00 175.35 178.34 2k1m s LYS 14 N 1.52 4.57 -0.83 4.03 2.20 -1.26 -0.03 119.74 129.93 2k1m s LYS 14 Ca -0.02 1.88 -0.25 0.00 -0.36 0.00 0.00 55.97 57.21 2k1m s LYS 14 Cb -0.18 -3.19 -0.04 0.00 -1.51 0.00 0.00 37.83 32.91 2k1m s LYS 14 CO -0.09 0.08 1.93 -1.25 -0.36 0.00 0.00 175.35 175.66 2k1m s PRO 15 N -1.18 2.57 0.91 4.03 0.04 -1.23 -4.86 135.00 135.28 2k1m s PRO 15 Ca 0.47 -0.08 -0.12 0.00 0.04 0.00 0.00 61.00 61.32 2k1m s PRO 15 Cb -0.33 -4.90 0.09 0.00 0.04 0.00 0.00 34.50 29.39 2k1m s PRO 15 CO 0.41 -3.23 0.83 0.54 0.04 0.00 0.00 177.00 175.60 2k1m n ARG 16 N 8.93 -0.28 -1.06 4.56 5.12 -1.26 -4.62 116.66 128.05 2k1m n ARG 16 Ca 0.36 -0.02 -0.31 0.00 -1.93 0.00 0.00 57.85 55.94 2k1m n ARG 16 Cb 0.48 -2.15 0.12 0.00 -1.16 0.00 0.00 32.46 29.75 2k1m n ARG 16 CO 0.00 0.00 0.00 -1.12 -1.93 0.00 0.00 177.63 174.58 2k1m s SER 17 N -2.27 3.92 0.01 0.55 0.01 -1.26 -4.87 113.70 109.79 2k1m s SER 17 Ca 0.64 1.95 -0.06 0.00 1.31 0.00 0.00 55.95 59.78 2k1m s SER 17 Cb -0.24 -2.53 -0.00 0.00 0.21 0.00 0.00 66.02 63.46 2k1m s SER 17 CO 0.61 -2.43 0.11 -0.69 0.41 0.00 0.00 173.24 171.25 2k1m s VAL 18 N -2.81 0.10 -0.09 3.43 1.01 -1.23 -5.05 120.40 115.75 2k1m s VAL 18 Ca 0.63 -0.80 0.03 0.00 0.00 0.00 0.00 61.98 61.85 2k1m s VAL 18 Cb -0.19 -0.51 -0.01 0.00 0.00 0.00 0.00 36.38 35.66 2k1m s VAL 18 CO 0.57 -0.44 -0.19 -1.83 0.00 0.00 0.00 175.10 173.21 2k1m s GLU 19 N -1.66 2.93 -0.10 2.72 -1.05 -1.26 -2.77 118.70 117.51 2k1m s GLU 19 Ca -0.13 -0.79 -0.11 0.00 -0.15 0.00 0.00 54.97 53.79 2k1m s GLU 19 Cb -0.07 -2.38 0.03 0.00 -0.44 0.00 0.00 34.13 31.27 2k1m s GLU 19 CO 0.00 0.33 0.30 0.14 0.95 0.00 0.00 175.26 176.97 2k1m s VAL 20 N 0.02 0.01 0.82 1.83 -7.23 -1.07 -4.87 120.40 109.90 2k1m s VAL 20 Ca -0.07 -0.06 -0.11 0.00 -1.81 0.00 0.00 61.98 59.93 2k1m s VAL 20 Cb -0.15 -0.44 0.08 0.00 0.56 0.00 0.00 36.38 36.43 2k1m s VAL 20 CO 0.05 -0.03 1.10 0.00 -0.31 0.00 0.00 175.10 175.90 2k1m s ALA 21 N -0.02 2.14 -0.31 1.32 0.00 -1.26 -0.75 121.76 122.87 2k1m s ALA 21 Ca -0.02 -0.19 -0.37 0.00 0.00 0.00 0.00 51.96 51.38 2k1m s ALA 21 Cb -0.03 -3.12 -0.13 0.00 0.00 0.00 0.00 23.12 19.85 2k1m s ALA 21 CO 0.01 -1.83 2.03 0.00 0.00 0.00 0.00 175.76 175.96 2k1m n ALA 22 N -3.51 0.65 0.00 0.00 0.00 -1.25 -0.07 120.51 116.34 2k1m n ALA 22 Ca 0.07 0.12 0.00 0.00 0.00 0.00 0.00 53.44 53.63 2k1m n ALA 22 Cb 0.56 -2.42 0.00 0.00 0.00 0.00 0.00 19.45 17.59 2k1m n ALA 22 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1m n GLY 23 N 5.70 2.74 3.60 0.00 0.00 -0.65 -5.00 105.19 111.58 2k1m n GLY 23 Ca 0.36 -0.31 -0.45 0.00 0.00 0.00 0.00 46.02 45.62 2k1m n GLY 23 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 2k1m n SER 24 N 0.71 1.55 -4.74 1.61 7.64 0.91 -4.66 113.62 116.64 2k1m n SER 24 Ca 0.00 1.17 -0.41 0.00 1.01 0.00 0.00 58.87 60.63 2k1m n SER 24 Cb 0.00 -1.30 -0.03 0.00 -1.01 0.00 0.00 64.21 61.87 2k1m n SER 24 CO 0.00 0.00 0.00 -2.16 -3.01 0.00 0.00 175.04 169.87 2k1m s PRO 25 N -1.15 4.39 -0.08 1.43 0.04 -1.26 -4.64 135.00 133.72 2k1m s PRO 25 Ca 0.63 2.05 0.01 0.00 0.04 0.00 0.00 61.00 63.73 2k1m s PRO 25 Cb -0.73 -3.20 0.02 0.00 0.04 0.00 0.00 34.50 30.63 2k1m s PRO 25 CO 0.57 -0.26 -0.08 0.00 0.04 0.00 0.00 177.00 177.27 2k1m s ALA 26 N 0.18 1.15 -0.01 8.56 0.00 -0.55 -4.95 121.76 126.14 2k1m s ALA 26 Ca 0.57 -0.38 0.08 0.00 0.00 0.00 0.00 51.96 52.23 2k1m s ALA 26 Cb -0.36 -0.68 -0.02 0.00 0.00 0.00 0.00 23.12 22.06 2k1m s ALA 26 CO 0.38 -0.13 -0.25 0.08 0.00 0.00 0.00 175.76 175.83 2k1m s VAL 27 N 1.16 2.15 -0.15 0.00 1.01 -1.26 -1.02 120.40 122.29 2k1m s VAL 27 Ca -0.06 -1.13 0.02 0.00 0.00 0.00 0.00 61.98 60.81 2k1m s VAL 27 Cb -0.14 -1.77 0.01 0.00 0.00 0.00 0.00 36.38 34.49 2k1m s VAL 27 CO -0.02 0.54 -0.21 -0.36 0.00 0.00 0.00 175.10 175.06 2k1m s PHE 28 N -0.66 2.66 -0.32 5.22 0.40 -0.38 -4.95 117.98 119.95 2k1m s PHE 28 Ca 0.11 -1.44 -0.17 0.00 -0.60 0.00 0.00 56.93 54.82 2k1m s PHE 28 Cb -0.10 -1.83 -0.02 0.00 0.51 0.00 0.00 43.02 41.58 2k1m s PHE 28 CO -0.00 -0.69 0.46 -2.00 0.70 0.00 0.00 175.22 173.69 2k1m s GLU 29 N 1.04 3.78 -0.14 0.44 2.12 -1.26 -1.38 118.70 123.29 2k1m s GLU 29 Ca -0.02 -0.08 -0.00 0.00 0.36 0.00 0.00 54.97 55.24 2k1m s GLU 29 Cb -0.14 -3.75 0.03 0.00 0.26 0.00 0.00 34.13 30.53 2k1m s GLU 29 CO -0.07 -0.49 -0.10 0.00 -0.54 0.00 0.00 175.26 174.06 2k1m s ALA 30 N 2.25 1.60 -0.12 6.30 0.00 0.84 -3.58 121.76 129.05 2k1m s ALA 30 Ca 0.17 -0.78 -0.03 0.00 0.00 0.00 0.00 51.96 51.32 2k1m s ALA 30 Cb -0.16 -1.03 -0.03 0.00 0.00 0.00 0.00 23.12 21.90 2k1m s ALA 30 CO 0.12 -0.50 0.01 -2.00 0.00 0.00 0.00 175.76 173.38 2k1m s GLU 31 N 1.59 3.29 0.40 0.00 2.12 0.96 -0.06 118.70 127.00 2k1m s GLU 31 Ca 0.04 -0.41 -0.01 0.00 0.36 0.00 0.00 54.97 54.95 2k1m s GLU 31 Cb -0.13 -2.90 -0.03 0.00 0.26 0.00 0.00 34.13 31.33 2k1m s GLU 31 CO -0.09 0.55 0.63 0.95 -0.54 0.00 0.00 175.26 176.76 2k1m s THR 32 N -0.45 4.90 -2.23 -1.70 -4.23 -0.28 -1.32 115.64 110.33 2k1m s THR 32 Ca 0.08 -0.29 0.24 0.00 -1.18 0.00 0.00 61.69 60.55 2k1m s THR 32 Cb -0.12 -3.81 0.57 0.00 1.34 0.00 0.00 72.50 70.48 2k1m s THR 32 CO 0.02 -0.61 1.75 1.21 -0.54 0.00 0.00 174.62 176.45 2k1m n GLU 33 N -1.96 1.44 -3.72 3.99 0.00 -0.47 -3.67 120.64 116.26 2k1m n GLU 33 Ca -0.03 -0.65 -0.14 0.00 0.00 0.00 0.00 57.16 56.35 2k1m n GLU 33 Cb 0.56 -1.41 -0.09 0.00 0.00 0.00 0.00 31.44 30.50 2k1m n GLU 33 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 177.13 177.63 2k1m s ARG 34 N -1.93 0.66 0.19 5.31 3.00 -1.26 -4.91 118.95 120.01 2k1m s ARG 34 Ca 0.36 0.14 -0.03 0.00 -1.00 0.00 0.00 55.73 55.19 2k1m s ARG 34 Cb 0.18 0.30 -0.05 0.00 0.00 0.00 0.00 34.95 35.38 2k1m s ARG 34 CO 0.29 -0.16 0.42 0.00 0.00 0.00 0.00 175.30 175.85 2k1m s ALA 35 N -0.76 3.77 0.00 6.12 0.00 -1.26 -4.32 121.76 125.31 2k1m s ALA 35 Ca -0.08 -0.65 0.00 0.00 0.00 0.00 0.00 51.96 51.23 2k1m s ALA 35 Cb -0.04 -2.12 0.00 0.00 0.00 0.00 0.00 23.12 20.96 2k1m s ALA 35 CO 0.04 0.51 0.00 0.41 0.00 0.00 0.00 175.76 176.72 2k1m n GLY 36 N -0.36 2.99 3.69 0.00 0.00 -1.26 -5.03 105.19 105.21 2k1m n GLY 36 Ca -0.03 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.57 2k1m n GLY 36 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 2k1m s VAL 37 N -2.83 4.53 0.30 1.61 -7.23 -1.26 -5.01 120.40 110.51 2k1m s VAL 37 Ca 0.00 1.82 -0.29 0.00 -1.81 0.00 0.00 61.98 61.70 2k1m s VAL 37 Cb 0.00 -4.17 -0.10 0.00 0.56 0.00 0.00 36.38 32.67 2k1m s VAL 37 CO 0.00 0.03 1.13 -0.54 -0.31 0.00 0.00 175.10 175.41 2k1m s LYS 38 N 1.88 4.54 -0.34 4.82 1.02 -1.26 -4.89 119.74 125.51 2k1m s LYS 38 Ca 0.52 1.85 -0.06 0.00 0.02 0.00 0.00 55.97 58.31 2k1m s LYS 38 Cb -0.22 -3.11 0.05 0.00 -0.52 0.00 0.00 37.83 34.03 2k1m s LYS 38 CO 0.22 0.10 0.10 0.08 -0.92 0.00 0.00 175.35 174.93 2k1m s VAL 39 N -1.20 3.67 0.20 3.17 1.01 -1.26 -3.16 120.40 122.82 2k1m s VAL 39 Ca 0.47 -1.21 -0.17 0.00 0.00 0.00 0.00 61.98 61.07 2k1m s VAL 39 Cb -0.32 -3.11 -0.08 0.00 0.00 0.00 0.00 36.38 32.87 2k1m s VAL 39 CO 0.42 -0.20 0.65 0.00 0.00 0.00 0.00 175.10 175.97 2k1m s ARG 40 N 1.37 4.11 0.07 2.72 1.04 0.98 -4.94 118.95 124.30 2k1m s ARG 40 Ca -0.02 0.69 0.09 0.00 -1.04 0.00 0.00 55.73 55.45 2k1m s ARG 40 Cb -0.20 -2.87 -0.03 0.00 -2.04 0.00 0.00 34.95 29.81 2k1m s ARG 40 CO 0.02 0.41 -0.23 -1.58 -0.04 0.00 0.00 175.30 173.88 2k1m s TRP 41 N -1.54 2.42 -0.02 5.89 0.52 -1.26 -1.15 118.94 123.80 2k1m s TRP 41 Ca 0.42 -0.34 -0.11 0.00 0.02 0.00 0.00 56.10 56.09 2k1m s TRP 41 Cb -0.15 -1.38 0.01 0.00 -1.15 0.00 0.00 33.47 30.80 2k1m s TRP 41 CO 0.20 0.23 0.23 -0.65 0.02 0.00 0.00 176.95 176.99 2k1m s GLN 42 N -1.55 0.54 -0.51 4.98 -0.21 0.11 -0.08 119.66 122.94 2k1m s GLN 42 Ca 0.14 -0.19 -0.04 0.00 0.02 0.00 0.00 55.36 55.28 2k1m s GLN 42 Cb -0.10 0.24 0.13 0.00 1.00 0.00 0.00 33.01 34.28 2k1m s GLN 42 CO 0.05 -0.13 0.34 0.50 -2.12 0.00 0.00 175.29 173.92 2k1m s ARG 43 N -1.13 2.35 5.22 2.91 3.52 0.96 -1.08 118.95 131.71 2k1m s ARG 43 Ca -0.12 -2.09 0.00 0.00 -0.13 0.00 0.00 55.73 53.39 2k1m s ARG 43 Cb -0.06 -3.73 0.00 0.00 -1.56 0.00 0.00 34.95 29.60 2k1m s ARG 43 CO 0.03 -1.14 0.00 0.41 -0.81 0.00 0.00 175.30 173.79 2k1m n GLY 44 N 4.23 0.93 1.69 8.12 0.00 -1.23 -0.98 105.19 117.95 2k1m n GLY 44 Ca 0.01 0.49 0.08 0.00 0.00 0.00 0.00 46.02 46.59 2k1m n GLY 44 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2k1m n GLY 45 N 0.00 3.08 3.27 -0.02 0.00 -1.26 -4.92 105.19 105.34 2k1m n GLY 45 Ca 0.00 -0.92 -0.19 0.00 0.00 0.00 0.00 46.02 44.91 2k1m n GLY 45 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2k1m s SER 46 N -0.96 2.20 -0.10 1.61 0.01 -0.15 -5.14 113.70 111.17 2k1m s SER 46 Ca 0.52 -0.85 -0.12 0.00 1.31 0.00 0.00 55.95 56.81 2k1m s SER 46 Cb 0.38 -0.09 -0.05 0.00 0.21 0.00 0.00 66.02 66.47 2k1m s SER 46 CO 0.17 -0.13 0.29 -0.62 0.41 0.00 0.00 173.24 173.36 2k1m s ASP 47 N -2.59 6.54 -0.01 2.44 -1.08 -1.26 -0.03 116.67 120.68 2k1m s ASP 47 Ca 0.12 0.64 0.00 0.00 -0.52 0.00 0.00 52.55 52.79 2k1m s ASP 47 Cb -0.04 -2.18 -0.04 0.00 -1.46 0.00 0.00 42.92 39.20 2k1m s ASP 47 CO 0.04 0.25 0.04 -0.63 0.52 0.00 0.00 175.17 175.39 2k1m s ILE 48 N -0.40 4.44 -0.05 4.11 1.01 0.88 -4.78 121.20 126.41 2k1m s ILE 48 Ca 0.18 -0.49 -0.31 0.00 0.00 0.00 0.00 60.65 60.04 2k1m s ILE 48 Cb -0.14 -3.00 0.08 0.00 0.01 0.00 0.00 42.46 39.41 2k1m s ILE 48 CO 0.07 0.37 0.71 -0.55 0.00 0.00 0.00 174.94 175.55 2k1m s SER 49 N -1.61 -0.62 -0.65 3.58 0.15 -1.26 -4.07 113.70 109.21 2k1m s SER 49 Ca 0.21 0.65 -0.29 0.00 0.70 0.00 0.00 55.95 57.22 2k1m s SER 49 Cb -0.12 0.51 -0.13 0.00 -1.71 0.00 0.00 66.02 64.58 2k1m s SER 49 CO 0.12 -0.59 2.49 0.00 1.20 0.00 0.00 173.24 176.45 2k1m n ALA 50 N 0.83 0.66 -3.82 5.45 0.00 -1.26 -4.79 120.51 117.58 2k1m n ALA 50 Ca -0.18 -0.60 -0.06 0.00 0.00 0.00 0.00 53.44 52.61 2k1m n ALA 50 Cb 0.57 -2.80 0.01 0.00 0.00 0.00 0.00 19.45 17.23 2k1m n ALA 50 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2k1m s SER 51 N 10.49 -0.09 0.42 0.00 1.04 -1.26 -4.98 113.70 119.33 2k1m s SER 51 Ca 1.13 -0.74 -0.23 0.00 0.48 0.00 0.00 55.95 56.59 2k1m s SER 51 Cb -0.64 0.65 -0.11 0.00 0.10 0.00 0.00 66.02 66.02 2k1m s SER 51 CO 0.37 -1.25 0.74 -3.20 0.98 0.00 0.00 173.24 170.88 2k1m n ASN 52 N -0.95 0.01 0.00 7.02 2.85 -1.26 -0.68 115.26 122.24 2k1m n ASN 52 Ca -0.06 0.96 0.00 0.00 -0.11 0.00 0.00 54.58 55.37 2k1m n ASN 52 Cb 0.60 -1.21 0.00 0.00 1.24 0.00 0.00 39.78 40.40 2k1m n ASN 52 CO 0.00 0.00 0.00 1.17 -2.11 0.00 0.00 177.26 176.32 2k1m n LYS 53 N 0.35 -0.52 -3.75 1.20 4.81 -1.26 -4.94 118.16 114.04 2k1m n LYS 53 Ca 0.11 0.13 -0.10 0.00 -0.87 0.00 0.00 58.31 57.58 2k1m n LYS 53 Cb 0.39 -3.65 -0.06 0.00 0.02 0.00 0.00 35.03 31.74 2k1m n LYS 53 CO 0.00 0.00 0.00 0.71 1.17 0.00 0.00 177.40 179.28 2k1m s TYR 54 N -2.03 -0.01 -0.06 5.64 2.02 0.14 -4.20 117.35 118.85 2k1m s TYR 54 Ca 0.00 -0.35 -0.03 0.00 -0.37 0.00 0.00 57.07 56.33 2k1m s TYR 54 Cb 0.00 0.14 0.04 0.00 -0.40 0.00 0.00 41.96 41.74 2k1m s TYR 54 CO 0.00 -0.68 0.14 0.20 -1.57 0.00 0.00 175.55 173.64 2k1m s GLY 55 N -2.85 -0.01 -0.07 0.71 0.00 0.11 -3.99 107.32 101.23 2k1m s GLY 55 Ca 0.06 0.63 0.02 0.00 0.00 0.00 0.00 44.72 45.43 2k1m s GLY 55 CO -0.09 1.08 -0.12 1.08 0.00 0.00 0.00 173.10 175.05 2k1m s LEU 56 N 1.35 1.64 0.11 0.66 1.43 -1.26 -0.06 118.68 122.55 2k1m s LEU 56 Ca -0.07 -0.31 0.08 0.00 -1.03 0.00 0.00 54.13 52.80 2k1m s LEU 56 Cb -0.12 -0.84 -0.04 0.00 0.03 0.00 0.00 46.19 45.23 2k1m s LEU 56 CO -0.06 0.03 -0.19 0.00 0.23 0.00 0.00 176.35 176.37 2k1m s ALA 57 N 0.69 1.74 -0.12 4.21 0.00 0.84 -4.92 121.76 124.19 2k1m s ALA 57 Ca -0.14 -1.27 -0.09 0.00 0.00 0.00 0.00 51.96 50.45 2k1m s ALA 57 Cb -0.16 -0.19 0.04 0.00 0.00 0.00 0.00 23.12 22.81 2k1m s ALA 57 CO 0.03 0.28 0.32 -0.08 0.00 0.00 0.00 175.76 176.31 2k1m s THR 58 N -1.48 -0.01 -0.38 0.00 -1.32 -1.26 -1.35 115.64 109.84 2k1m s THR 58 Ca 0.08 0.05 0.03 0.00 -1.21 0.00 0.00 61.69 60.64 2k1m s THR 58 Cb -0.08 -0.46 0.16 0.00 -1.51 0.00 0.00 72.50 70.61 2k1m s THR 58 CO 0.04 0.02 0.39 -1.83 -2.21 0.00 0.00 174.62 171.03 2k1m s GLU 59 N 0.59 0.67 4.59 7.08 -1.05 -0.21 -5.02 118.70 125.35 2k1m s GLU 59 Ca -0.03 -0.90 0.00 0.00 -0.15 0.00 0.00 54.97 53.89 2k1m s GLU 59 Cb -0.05 -0.71 0.00 0.00 -0.44 0.00 0.00 34.13 32.93 2k1m s GLU 59 CO -0.04 -1.21 0.00 0.41 0.95 0.00 0.00 175.26 175.38 2k1m n GLY 60 N 4.17 1.68 0.41 -3.83 0.00 -1.26 -2.60 105.19 103.76 2k1m n GLY 60 Ca 0.12 0.01 0.07 0.00 0.00 0.00 0.00 46.02 46.22 2k1m n GLY 60 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2k1m n THR 61 N 0.00 1.77 -4.04 2.61 -1.04 -1.26 -4.43 114.28 107.90 2k1m n THR 61 Ca 0.00 -1.77 -0.31 0.00 -2.04 0.00 0.00 64.05 59.93 2k1m n THR 61 Cb 0.00 -0.03 -0.16 0.00 -1.82 0.00 0.00 70.33 68.31 2k1m n THR 61 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 2k1m s ARG 62 N -2.32 2.41 -0.14 -2.82 3.00 -1.07 -1.12 118.95 116.88 2k1m s ARG 62 Ca 0.29 -0.61 -0.01 0.00 0.00 0.00 0.00 55.73 55.41 2k1m s ARG 62 Cb 0.24 -2.19 -0.01 0.00 0.00 0.00 0.00 34.95 32.99 2k1m s ARG 62 CO 0.06 -0.23 -0.12 -1.01 0.00 0.00 0.00 175.30 174.00 2k1m s HIS 63 N 1.45 2.83 -0.15 -0.53 3.76 0.91 -1.05 115.29 122.52 2k1m s HIS 63 Ca 0.05 -0.71 0.02 0.00 -0.15 0.00 0.00 55.06 54.26 2k1m s HIS 63 Cb -0.13 -1.88 0.01 0.00 1.11 0.00 0.00 32.58 31.69 2k1m s HIS 63 CO -0.11 -0.28 -0.20 0.99 -0.85 0.00 0.00 174.74 174.29 2k1m s THR 64 N 0.54 1.99 -0.39 1.30 2.01 -0.45 -0.11 115.64 120.52 2k1m s THR 64 Ca -0.08 -0.92 -0.12 0.00 0.31 0.00 0.00 61.69 60.88 2k1m s THR 64 Cb -0.16 -1.78 0.04 0.00 0.01 0.00 0.00 72.50 70.61 2k1m s THR 64 CO 0.04 0.53 0.24 -0.22 -0.69 0.00 0.00 174.62 174.52 2k1m s LEU 65 N 1.05 4.89 -0.29 4.42 2.96 -0.48 -0.11 118.68 131.13 2k1m s LEU 65 Ca -0.02 -1.07 -0.09 0.00 -0.22 0.00 0.00 54.13 52.73 2k1m s LEU 65 Cb -0.14 -2.05 -0.02 0.00 0.50 0.00 0.00 46.19 44.48 2k1m s LEU 65 CO -0.07 -0.43 0.14 -0.89 -1.32 0.00 0.00 176.35 173.78 2k1m s THR 66 N 1.56 4.68 -0.10 3.68 2.01 0.91 -1.25 115.64 127.13 2k1m s THR 66 Ca 0.03 -0.23 0.01 0.00 0.31 0.00 0.00 61.69 61.80 2k1m s THR 66 Cb -0.20 -3.30 0.02 0.00 0.01 0.00 0.00 72.50 69.03 2k1m s THR 66 CO 0.07 0.17 -0.10 0.68 -0.69 0.00 0.00 174.62 174.75 2k1m s VAL 67 N 1.65 1.12 -0.12 3.82 -7.23 -0.18 0.07 120.40 119.51 2k1m s VAL 67 Ca 0.06 -0.40 0.19 0.00 -1.81 0.00 0.00 61.98 60.02 2k1m s VAL 67 Cb -0.16 -1.08 -0.23 0.00 0.56 0.00 0.00 36.38 35.47 2k1m s VAL 67 CO 0.07 0.37 0.51 0.54 -0.31 0.00 0.00 175.10 176.28 2k1m n ARG 68 N 4.45 0.65 0.16 4.82 1.74 -1.26 -1.48 116.66 125.74 2k1m n ARG 68 Ca -0.17 0.00 0.11 0.00 -0.77 0.00 0.00 57.85 57.02 2k1m n ARG 68 Cb 0.51 -1.63 0.57 0.00 -1.02 0.00 0.00 32.46 30.89 2k1m n ARG 68 CO 0.00 0.00 0.00 -1.91 -1.52 0.00 0.00 177.63 174.20 2k1m n GLU 69 N -2.61 0.16 -1.51 5.56 4.07 -1.26 -4.42 120.64 120.63 2k1m n GLU 69 Ca -0.13 0.58 -0.44 0.00 -0.06 0.00 0.00 57.16 57.11 2k1m n GLU 69 Cb 0.81 -1.94 -0.01 0.00 -0.06 0.00 0.00 31.44 30.24 2k1m n GLU 69 CO 0.00 0.00 0.00 1.55 -0.06 0.00 0.00 177.13 178.62 2k1m n VAL 70 N -2.27 1.97 -2.98 6.31 3.14 -1.26 -4.73 118.33 118.52 2k1m n VAL 70 Ca -0.00 -0.50 0.00 0.00 -2.96 0.00 0.00 64.34 60.88 2k1m n VAL 70 Cb 0.09 -0.70 0.00 0.00 -1.06 0.00 0.00 33.84 32.17 2k1m n VAL 70 CO 0.00 0.00 0.00 0.61 -6.46 0.00 0.00 176.83 170.98 2k1m n GLY 71 N 1.54 1.18 0.13 7.55 0.00 -1.26 -1.64 105.19 112.69 2k1m n GLY 71 Ca 0.11 -0.69 0.12 0.00 0.00 0.00 0.00 46.02 45.57 2k1m n GLY 71 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2k1m n PRO 72 N 0.00 0.19 0.02 1.61 -0.04 -1.26 -2.06 135.00 133.45 2k1m n PRO 72 Ca 0.00 0.42 0.12 0.00 -0.04 0.00 0.00 63.50 64.00 2k1m n PRO 72 Cb 0.00 -1.86 0.21 0.00 -0.04 0.00 0.00 33.50 31.81 2k1m n PRO 72 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2k1m n ALA 73 N -1.77 3.32 0.59 0.55 0.00 -1.26 -3.80 120.51 118.14 2k1m n ALA 73 Ca 0.02 -0.32 0.06 0.00 0.00 0.00 0.00 53.44 53.20 2k1m n ALA 73 Cb 0.22 -1.13 -0.04 0.00 0.00 0.00 0.00 19.45 18.50 2k1m n ALA 73 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 2k1m n ASP 74 N -1.73 0.90 -4.51 0.00 8.00 -0.88 -4.96 116.55 113.38 2k1m n ASP 74 Ca 0.05 -0.95 -0.41 0.00 0.71 0.00 0.00 54.79 54.19 2k1m n ASP 74 Cb 0.38 0.80 -0.08 0.00 -0.02 0.00 0.00 41.12 42.20 2k1m n ASP 74 CO 0.00 0.00 0.00 1.67 -0.39 0.00 0.00 177.20 178.48 2k1m n GLN 75 N -0.88 0.71 0.00 -1.24 7.27 -1.00 -4.51 117.38 117.73 2k1m n GLN 75 Ca 0.04 0.06 0.00 0.00 0.07 0.00 0.00 57.00 57.16 2k1m n GLN 75 Cb 0.23 -2.60 0.00 0.00 2.41 0.00 0.00 30.24 30.28 2k1m n GLN 75 CO 0.00 0.00 0.00 0.41 0.07 0.00 0.00 177.06 177.54 2k1m n GLY 76 N 6.28 0.62 3.37 1.69 0.00 -1.22 -5.07 105.19 110.86 2k1m n GLY 76 Ca 0.48 0.45 -0.19 0.00 0.00 0.00 0.00 46.02 46.76 2k1m n GLY 76 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 2k1m s SER 77 N 2.00 1.98 -0.03 1.61 1.04 -1.26 -3.50 113.70 115.54 2k1m s SER 77 Ca 0.00 -1.28 0.01 0.00 0.48 0.00 0.00 55.95 55.16 2k1m s SER 77 Cb 0.00 -0.01 0.02 0.00 0.10 0.00 0.00 66.02 66.13 2k1m s SER 77 CO 0.00 -0.55 -0.03 -0.31 0.98 0.00 0.00 173.24 173.34 2k1m s TYR 78 N -3.39 0.50 -0.03 5.02 1.51 0.11 -3.57 117.35 117.51 2k1m s TYR 78 Ca 0.32 -0.10 0.07 0.00 -1.01 0.00 0.00 57.07 56.35 2k1m s TYR 78 Cb 0.07 -0.48 -0.02 0.00 -0.11 0.00 0.00 41.96 41.42 2k1m s TYR 78 CO 0.11 -0.12 -0.24 0.00 -1.11 0.00 0.00 175.55 174.19 2k1m s ALA 79 N 0.72 2.23 -0.17 3.71 0.00 -0.24 -0.42 121.76 127.59 2k1m s ALA 79 Ca -0.08 -1.09 -0.05 0.00 0.00 0.00 0.00 51.96 50.74 2k1m s ALA 79 Cb -0.11 -0.62 0.08 0.00 0.00 0.00 0.00 23.12 22.47 2k1m s ALA 79 CO -0.01 0.52 0.30 0.54 0.00 0.00 0.00 175.76 177.11 2k1m s VAL 80 N -0.57 -0.47 -0.01 0.00 0.11 0.17 0.07 120.40 119.70 2k1m s VAL 80 Ca 0.08 0.15 -0.00 0.00 -2.93 0.00 0.00 61.98 59.28 2k1m s VAL 80 Cb -0.11 -0.58 -0.04 0.00 -1.53 0.00 0.00 36.38 34.13 2k1m s VAL 80 CO -0.00 0.02 0.06 -0.63 -3.33 0.00 0.00 175.10 171.22 2k1m s ILE 81 N 2.46 4.57 -0.56 7.04 1.01 -0.30 -1.19 121.20 134.23 2k1m s ILE 81 Ca 0.03 -0.44 0.05 0.00 0.00 0.00 0.00 60.65 60.29 2k1m s ILE 81 Cb -0.13 -3.07 0.19 0.00 0.01 0.00 0.00 42.46 39.46 2k1m s ILE 81 CO -0.11 0.37 0.46 0.00 0.00 0.00 0.00 174.94 175.67 2k1m n ALA 82 N 1.30 3.18 -0.07 9.38 0.00 -0.54 -0.01 120.51 133.75 2k1m n ALA 82 Ca -0.14 -3.90 0.00 0.00 0.00 0.00 0.00 53.44 49.41 2k1m n ALA 82 Cb 0.53 -0.89 0.00 0.00 0.00 0.00 0.00 19.45 19.09 2k1m n ALA 82 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2k1m n GLY 83 N 2.14 2.18 0.25 0.00 0.00 -1.19 -3.88 105.19 104.69 2k1m n GLY 83 Ca 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 46.02 46.25 2k1m n GLY 83 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 2k1m n SER 84 N 5.48 0.93 -4.77 1.61 2.88 -1.26 -5.01 113.62 113.48 2k1m n SER 84 Ca 0.00 0.15 -0.37 0.00 -1.33 0.00 0.00 58.87 57.33 2k1m n SER 84 Cb 0.00 -0.53 -0.00 0.00 -0.75 0.00 0.00 64.21 62.92 2k1m n SER 84 CO 0.00 0.00 0.00 -0.55 -1.23 0.00 0.00 175.04 173.26 2k1m s SER 85 N -5.11 6.00 0.01 -3.46 0.15 -1.25 -5.05 113.70 104.99 2k1m s SER 85 Ca -0.12 2.31 0.02 0.00 0.70 0.00 0.00 55.95 58.86 2k1m s SER 85 Cb 0.02 -2.60 -0.01 0.00 -1.71 0.00 0.00 66.02 61.72 2k1m s SER 85 CO 0.18 -1.03 -0.05 -1.59 1.20 0.00 0.00 173.24 171.94 2k1m s LYS 86 N -2.83 0.40 0.07 5.44 0.00 -1.26 -1.46 119.74 120.09 2k1m s LYS 86 Ca 0.66 -0.35 0.03 0.00 0.00 0.00 0.00 55.97 56.31 2k1m s LYS 86 Cb -0.29 -0.31 -0.03 0.00 0.00 0.00 0.00 37.83 37.21 2k1m s LYS 86 CO 0.34 0.07 -0.09 0.14 0.00 0.00 0.00 175.35 175.82 2k1m s VAL 87 N -0.53 0.72 -0.01 1.79 -7.23 -0.34 -4.99 120.40 109.81 2k1m s VAL 87 Ca -0.03 -1.41 0.02 0.00 -1.81 0.00 0.00 61.98 58.75 2k1m s VAL 87 Cb -0.04 -1.05 -0.00 0.00 0.56 0.00 0.00 36.38 35.84 2k1m s VAL 87 CO -0.00 -0.51 -0.06 -0.54 -0.31 0.00 0.00 175.10 173.68 2k1m s LYS 88 N -2.35 0.48 0.24 4.82 3.01 -1.26 -0.65 119.74 124.03 2k1m s LYS 88 Ca -0.01 -0.20 0.08 0.00 -1.01 0.00 0.00 55.97 54.83 2k1m s LYS 88 Cb -0.05 -0.47 -0.05 0.00 -1.01 0.00 0.00 37.83 36.25 2k1m s LYS 88 CO -0.01 0.11 -0.14 -0.59 0.51 0.00 0.00 175.35 175.24 2k1m s PHE 89 N -0.08 1.90 -0.10 3.18 -0.71 0.44 -4.95 117.98 117.66 2k1m s PHE 89 Ca 0.02 -0.55 -0.11 0.00 -1.04 0.00 0.00 56.93 55.25 2k1m s PHE 89 Cb -0.03 -0.92 -0.05 0.00 -1.21 0.00 0.00 43.02 40.81 2k1m s PHE 89 CO -0.00 0.42 0.25 -0.51 -1.34 0.00 0.00 175.22 174.04 2k1m s ASP 90 N -3.39 6.50 -0.35 1.98 1.01 -1.26 0.08 116.67 121.24 2k1m s ASP 90 Ca 0.26 0.60 -0.01 0.00 0.71 0.00 0.00 52.55 54.11 2k1m s ASP 90 Cb -0.01 -2.15 0.09 0.00 1.01 0.00 0.00 42.92 41.86 2k1m s ASP 90 CO 0.10 0.29 0.09 -0.22 0.21 0.00 0.00 175.17 175.65 2k1m s LEU 91 N -0.58 4.63 0.22 1.23 1.98 -1.23 -3.57 118.68 121.36 2k1m s LEU 91 Ca 0.17 -1.77 -0.08 0.00 -2.89 0.00 0.00 54.13 49.56 2k1m s LEU 91 Cb -0.13 -1.74 -0.07 0.00 0.66 0.00 0.00 46.19 44.91 2k1m s LEU 91 CO 0.06 -0.40 0.51 -0.54 -1.89 0.00 0.00 176.35 174.08 2k1m s LYS 92 N 1.13 3.74 -0.10 1.98 3.01 -1.11 -3.43 119.74 124.95 2k1m s LYS 92 Ca 0.04 0.15 -0.03 0.00 -1.01 0.00 0.00 55.97 55.11 2k1m s LYS 92 Cb -0.21 -2.70 -0.03 0.00 -1.01 0.00 0.00 37.83 33.88 2k1m s LYS 92 CO -0.04 0.34 0.03 0.08 0.51 0.00 0.00 175.35 176.27 2k1m s VAL 93 N -1.81 4.54 0.21 3.17 1.01 -1.26 -2.60 120.40 123.65 2k1m s VAL 93 Ca 0.45 -0.16 -0.12 0.00 0.00 0.00 0.00 61.98 62.16 2k1m s VAL 93 Cb -0.11 -2.94 -0.07 0.00 0.00 0.00 0.00 36.38 33.26 2k1m s VAL 93 CO 0.23 0.59 0.57 -0.63 0.00 0.00 0.00 175.10 175.86 2k1m s ILE 94 N -0.73 4.87 0.00 2.22 1.01 0.07 -4.84 121.20 123.80 2k1m s ILE 94 Ca 0.12 0.66 0.00 0.00 0.00 0.00 0.00 60.65 61.43 2k1m s ILE 94 Cb -0.12 -3.66 0.00 0.00 0.01 0.00 0.00 42.46 38.69 2k1m s ILE 94 CO 0.02 0.03 0.00 -0.62 0.00 0.00 0.00 174.94 174.37