#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2kpu n SER 2 N 0.00 1.61 -4.32 6.43 7.64 -1.26 -4.89 113.62 118.83 2kpu n SER 2 Ca 0.00 0.27 -0.42 0.00 1.01 0.00 0.00 58.87 59.73 2kpu n SER 2 Cb 0.00 -0.63 -0.09 0.00 -1.01 0.00 0.00 64.21 62.48 2kpu n SER 2 CO 0.00 0.00 0.00 -1.10 -3.01 0.00 0.00 175.04 170.93 2kpu s GLN 3 N -2.54 2.76 0.39 1.43 -1.52 -1.26 -4.77 119.66 114.15 2kpu s GLN 3 Ca -0.25 -1.42 0.00 0.00 -1.95 0.00 0.00 55.36 51.73 2kpu s GLN 3 Cb 0.07 -3.93 0.00 0.00 -0.22 0.00 0.00 33.01 28.93 2kpu s GLN 3 CO 0.34 -0.99 0.00 0.25 -0.25 0.00 0.00 175.29 174.64 2kpu n THR 4 N 5.04 0.00 0.59 -0.19 -2.24 -1.26 -4.94 114.28 111.27 2kpu n THR 4 Ca -0.11 0.00 -0.03 0.00 -2.27 0.00 0.00 64.05 61.64 2kpu n THR 4 Cb 0.43 -0.20 0.05 0.00 -2.10 0.00 0.00 70.33 68.50 2kpu n THR 4 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 2kpu n LEU 5 N -3.44 3.16 -0.06 3.22 7.99 -1.26 -2.98 117.00 123.62 2kpu n LEU 5 Ca 0.00 -1.61 -0.05 0.00 -0.01 0.00 0.00 56.01 54.34 2kpu n LEU 5 Cb 0.00 -0.56 -0.10 0.00 -0.11 0.00 0.00 43.42 42.66 2kpu n LEU 5 CO 0.00 0.52 -0.88 -0.67 -1.51 0.00 0.00 177.39 174.85 2kpu n ASP 6 N 0.17 1.98 0.02 -1.43 2.03 -1.26 -4.43 116.55 113.62 2kpu n ASP 6 Ca 0.10 0.00 0.13 0.00 0.52 0.00 0.00 54.79 55.53 2kpu n ASP 6 Cb 0.63 0.87 0.55 0.00 -0.72 0.00 0.00 41.12 42.45 2kpu n ASP 6 CO 0.00 0.00 0.00 0.54 -1.92 0.00 0.00 177.20 175.82 2kpu n ARG 7 N -2.41 0.04 -3.63 -0.67 1.74 -1.16 -3.91 116.66 106.66 2kpu n ARG 7 Ca -0.18 0.07 -0.29 0.00 -0.77 0.00 0.00 57.85 56.68 2kpu n ARG 7 Cb 0.85 -1.55 -0.12 0.00 -1.02 0.00 0.00 32.46 30.62 2kpu n ARG 7 CO 0.00 0.00 0.00 0.16 -1.52 0.00 0.00 177.63 176.27 2kpu s ASP 8 N -3.21 3.26 0.72 0.55 -4.77 -1.26 -1.69 116.67 110.27 2kpu s ASP 8 Ca 0.12 -2.80 -0.11 0.00 -3.30 0.00 0.00 52.55 46.46 2kpu s ASP 8 Cb 0.17 -0.89 0.02 0.00 -1.09 0.00 0.00 42.92 41.13 2kpu s ASP 8 CO 0.50 -0.23 1.08 -2.84 0.70 0.00 0.00 175.17 174.37 2kpu s PRO 9 N 0.18 2.71 -0.16 2.11 0.02 -1.14 -4.69 135.00 134.02 2kpu s PRO 9 Ca 0.22 0.71 0.01 0.00 0.02 0.00 0.00 61.00 61.96 2kpu s PRO 9 Cb -0.16 -1.98 0.01 0.00 0.02 0.00 0.00 34.50 32.38 2kpu s PRO 9 CO -0.06 -1.20 -0.19 0.99 -0.33 0.00 0.00 177.00 176.22 2kpu s THR 10 N -3.17 2.29 0.04 0.99 2.01 -1.26 0.63 115.64 117.17 2kpu s THR 10 Ca 0.59 -0.89 -0.00 0.00 0.31 0.00 0.00 61.69 61.70 2kpu s THR 10 Cb -0.13 -1.95 -0.04 0.00 0.01 0.00 0.00 72.50 70.39 2kpu s THR 10 CO 0.54 0.53 0.17 -0.76 -0.69 0.00 0.00 174.62 174.41 2kpu s LEU 11 N 0.97 4.22 -0.32 4.42 1.43 0.10 -4.95 118.68 124.55 2kpu s LEU 11 Ca -0.03 0.23 0.02 0.00 -1.03 0.00 0.00 54.13 53.32 2kpu s LEU 11 Cb -0.15 -2.74 0.10 0.00 0.03 0.00 0.00 46.19 43.43 2kpu s LEU 11 CO -0.04 0.20 0.07 -0.89 0.23 0.00 0.00 176.35 175.91 2kpu s THR 12 N -1.42 1.63 0.18 5.49 2.01 -1.26 -0.77 115.64 121.50 2kpu s THR 12 Ca 0.31 -1.90 0.04 0.00 0.31 0.00 0.00 61.69 60.45 2kpu s THR 12 Cb -0.13 -2.21 -0.03 0.00 0.01 0.00 0.00 72.50 70.14 2kpu s THR 12 CO 0.24 -0.63 0.28 -0.76 -0.69 0.00 0.00 174.62 173.06 2kpu s LEU 13 N 1.23 4.23 0.04 4.42 1.43 -0.70 -4.87 118.68 124.46 2kpu s LEU 13 Ca 0.10 0.08 -0.21 0.00 -1.03 0.00 0.00 54.13 53.08 2kpu s LEU 13 Cb -0.18 -2.79 -0.06 0.00 0.03 0.00 0.00 46.19 43.18 2kpu s LEU 13 CO -0.16 0.02 0.60 -0.55 0.23 0.00 0.00 176.35 176.50 2kpu s SER 14 N -3.43 7.05 -0.11 2.29 0.15 -1.26 0.15 113.70 118.55 2kpu s SER 14 Ca 0.34 1.25 -0.26 0.00 0.70 0.00 0.00 55.95 57.97 2kpu s SER 14 Cb -0.10 -2.38 -0.02 0.00 -1.71 0.00 0.00 66.02 61.81 2kpu s SER 14 CO 0.28 0.18 0.86 -0.22 1.20 0.00 0.00 173.24 175.53 2kpu s LEU 15 N -0.63 4.25 -0.03 3.45 2.96 -0.94 -1.65 118.68 126.09 2kpu s LEU 15 Ca 0.31 1.32 0.01 0.00 -0.22 0.00 0.00 54.13 55.55 2kpu s LEU 15 Cb -0.19 -3.31 -0.03 0.00 0.50 0.00 0.00 46.19 43.15 2kpu s LEU 15 CO 0.19 -0.32 -0.02 0.27 -1.32 0.00 0.00 176.35 175.15 2kpu s ILE 16 N 1.62 4.08 -0.57 6.68 -4.36 0.13 -4.73 121.20 124.05 2kpu s ILE 16 Ca 0.42 -0.53 -0.28 0.00 -0.26 0.00 0.00 60.65 60.01 2kpu s ILE 16 Cb -0.18 -2.77 0.02 0.00 1.25 0.00 0.00 42.46 40.78 2kpu s ILE 16 CO 0.17 0.46 1.37 0.00 0.24 0.00 0.00 174.94 177.18 2kpu s ALA 17 N -1.00 2.84 -0.21 2.27 0.00 -1.26 -2.50 121.76 121.91 2kpu s ALA 17 Ca 0.17 -0.71 -0.11 0.00 0.00 0.00 0.00 51.96 51.31 2kpu s ALA 17 Cb -0.11 -4.09 -0.05 0.00 0.00 0.00 0.00 23.12 18.87 2kpu s ALA 17 CO 0.07 -2.89 0.18 0.21 0.00 0.00 0.00 175.76 173.34 2kpu s LYS 18 N 5.40 4.15 -1.88 0.00 2.20 -0.82 -4.29 119.74 124.51 2kpu s LYS 18 Ca 0.50 -0.17 0.00 0.00 -0.36 0.00 0.00 55.97 55.95 2kpu s LYS 18 Cb -0.10 -3.48 0.00 0.00 -1.51 0.00 0.00 37.83 32.74 2kpu s LYS 18 CO 0.25 0.17 0.00 0.09 -0.36 0.00 0.00 175.35 175.50 2kpu n ASN 19 N 3.90 -5.37 -4.68 1.43 3.02 -1.26 -1.55 115.26 110.74 2kpu n ASN 19 Ca -0.14 0.29 -0.42 0.00 -0.03 0.00 0.00 54.58 54.27 2kpu n ASN 19 Cb 0.52 -4.50 -0.03 0.00 -0.61 0.00 0.00 39.78 35.16 2kpu n ASN 19 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 2kpu s THR 20 N -2.80 4.16 0.81 3.41 2.01 -1.26 -4.50 115.64 117.48 2kpu s THR 20 Ca 0.00 1.48 -0.11 0.00 0.31 0.00 0.00 61.69 63.37 2kpu s THR 20 Cb 0.00 -3.95 0.10 0.00 0.01 0.00 0.00 72.50 68.65 2kpu s THR 20 CO 0.00 -0.03 1.17 -2.16 -0.69 0.00 0.00 174.62 172.91 2kpu s PRO 21 N 2.54 1.78 0.00 4.92 0.04 -1.26 -4.97 135.00 138.05 2kpu s PRO 21 Ca 0.57 -0.06 0.17 0.00 0.04 0.00 0.00 61.00 61.72 2kpu s PRO 21 Cb -0.25 -1.98 0.60 0.00 0.04 0.00 0.00 34.50 32.91 2kpu s PRO 21 CO 0.21 -1.67 1.45 0.00 0.04 0.00 0.00 177.00 177.03 2kpu n ALA 22 N -3.31 2.50 0.26 8.56 0.00 -1.26 -3.41 120.51 123.84 2kpu n ALA 22 Ca 0.09 -0.51 0.11 0.00 0.00 0.00 0.00 53.44 53.13 2kpu n ALA 22 Cb 0.61 -1.06 -0.01 0.00 0.00 0.00 0.00 19.45 18.99 2kpu n ALA 22 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.50 175.79 2kpu n ASN 23 N 0.30 0.62 -4.15 0.00 2.85 -1.26 -4.73 115.26 108.88 2kpu n ASN 23 Ca 0.14 0.10 -0.33 0.00 -0.11 0.00 0.00 54.58 54.38 2kpu n ASN 23 Cb 0.29 0.80 -0.16 0.00 1.24 0.00 0.00 39.78 41.95 2kpu n ASN 23 CO 0.00 0.00 0.00 -0.94 -2.11 0.00 0.00 177.26 174.21 2kpu s SER 24 N -4.71 3.24 -0.18 1.20 1.04 -1.22 -1.72 113.70 111.36 2kpu s SER 24 Ca -0.00 -0.61 -0.08 0.00 0.48 0.00 0.00 55.95 55.74 2kpu s SER 24 Cb 0.12 -1.50 -0.04 0.00 0.10 0.00 0.00 66.02 64.70 2kpu s SER 24 CO 0.81 0.02 0.08 -0.32 0.98 0.00 0.00 173.24 174.81 2kpu s MET 25 N 1.18 3.95 -0.49 4.02 0.00 0.54 -4.76 119.30 123.74 2kpu s MET 25 Ca 0.02 -0.31 -0.22 0.00 0.00 0.00 0.00 55.69 55.19 2kpu s MET 25 Cb -0.14 -3.24 0.04 0.00 0.00 0.00 0.00 34.83 31.49 2kpu s MET 25 CO -0.09 0.33 0.75 0.42 0.00 0.00 0.00 175.02 176.43 2kpu s ILE 26 N 0.22 4.68 0.17 10.11 1.01 -1.26 0.10 121.20 136.23 2kpu s ILE 26 Ca 0.05 0.07 0.02 0.00 0.00 0.00 0.00 60.65 60.79 2kpu s ILE 26 Cb -0.12 -4.35 -0.14 0.00 0.01 0.00 0.00 42.46 37.87 2kpu s ILE 26 CO -0.00 -0.82 1.39 -0.03 0.00 0.00 0.00 174.94 175.49 2kpu h MET 27 N 9.05 0.24 -6.23 2.79 1.85 -1.53 -3.43 114.93 117.66 2kpu h MET 27 Ca -0.26 -0.24 -0.55 0.00 -0.61 0.00 0.00 59.70 58.04 2kpu h MET 27 Cb 1.09 0.07 -0.04 0.00 0.43 0.00 0.00 31.60 33.14 2kpu h MET 27 CO 0.98 0.95 0.16 0.99 -0.40 0.00 0.00 176.91 179.59 2kpu s THR 28 N -3.30 4.84 0.41 -0.77 2.01 -1.25 -5.04 115.64 112.54 2kpu s THR 28 Ca -0.03 1.63 -0.26 0.00 0.31 0.00 0.00 61.69 63.34 2kpu s THR 28 Cb 0.10 -4.12 -0.08 0.00 0.01 0.00 0.00 72.50 68.41 2kpu s THR 28 CO 0.83 0.31 1.27 -0.54 -0.69 0.00 0.00 174.62 175.79 2kpu s LYS 29 N 0.32 3.96 -0.17 4.92 1.02 -1.26 -4.93 119.74 123.61 2kpu s LYS 29 Ca 0.40 2.07 -0.29 0.00 0.02 0.00 0.00 55.97 58.17 2kpu s LYS 29 Cb -0.20 -2.72 -0.04 0.00 -0.52 0.00 0.00 37.83 34.35 2kpu s LYS 29 CO 0.22 -0.47 1.73 -0.51 -0.92 0.00 0.00 175.35 175.40 2kpu s LEU 30 N -2.48 3.96 0.87 3.17 2.01 -1.26 -4.98 118.68 119.97 2kpu s LEU 30 Ca 0.57 1.86 -0.12 0.00 0.01 0.00 0.00 54.13 56.45 2kpu s LEU 30 Cb -0.36 -3.53 0.11 0.00 0.01 0.00 0.00 46.19 42.42 2kpu s LEU 30 CO 0.46 -1.27 1.11 -2.84 1.01 0.00 0.00 176.35 174.82 2kpu s PRO 31 N 4.76 1.49 -0.16 1.29 0.02 -1.26 -4.66 135.00 136.48 2kpu s PRO 31 Ca 0.77 0.50 -0.15 0.00 0.02 0.00 0.00 61.00 62.13 2kpu s PRO 31 Cb -0.29 -1.86 -0.04 0.00 0.02 0.00 0.00 34.50 32.32 2kpu s PRO 31 CO 0.31 -2.00 0.36 -1.12 -0.33 0.00 0.00 177.00 174.22 2kpu s SER 32 N -3.88 6.50 0.19 2.53 0.01 -1.26 -2.22 113.70 115.57 2kpu s SER 32 Ca 0.63 0.59 -0.20 0.00 1.31 0.00 0.00 55.95 58.27 2kpu s SER 32 Cb -0.15 -2.22 -0.08 0.00 0.21 0.00 0.00 66.02 63.78 2kpu s SER 32 CO 0.54 0.04 0.70 0.68 0.41 0.00 0.00 173.24 175.61 2kpu s VAL 33 N 0.67 4.59 -0.40 3.43 -7.23 0.12 -4.88 120.40 116.71 2kpu s VAL 33 Ca 0.19 1.29 -0.11 0.00 -1.81 0.00 0.00 61.98 61.54 2kpu s VAL 33 Cb -0.14 -3.89 0.04 0.00 0.56 0.00 0.00 36.38 32.96 2kpu s VAL 33 CO 0.06 0.29 0.24 -0.60 -0.31 0.00 0.00 175.10 174.78 2kpu s ARG 34 N -1.78 2.79 -0.24 4.82 3.52 0.98 -1.72 118.95 127.31 2kpu s ARG 34 Ca 0.40 -1.20 0.02 0.00 -0.13 0.00 0.00 55.73 54.83 2kpu s ARG 34 Cb -0.18 -3.80 0.05 0.00 -1.56 0.00 0.00 34.95 29.46 2kpu s ARG 34 CO 0.21 -0.80 -0.13 0.14 -0.81 0.00 0.00 175.30 173.92 2kpu s VAL 35 N 1.54 2.21 0.14 7.11 -7.23 0.05 -0.76 120.40 123.45 2kpu s VAL 35 Ca 0.02 -1.41 -0.19 0.00 -1.81 0.00 0.00 61.98 58.59 2kpu s VAL 35 Cb -0.21 -2.19 -0.07 0.00 0.56 0.00 0.00 36.38 34.47 2kpu s VAL 35 CO 0.06 0.13 0.64 -0.75 -0.31 0.00 0.00 175.10 174.87 2kpu s LYS 36 N 1.17 4.23 0.42 4.82 2.20 -1.01 0.02 119.74 131.60 2kpu s LYS 36 Ca -0.05 0.79 0.04 0.00 -0.36 0.00 0.00 55.97 56.40 2kpu s LYS 36 Cb -0.18 -3.10 -0.02 0.00 -1.51 0.00 0.00 37.83 33.03 2kpu s LYS 36 CO -0.07 0.54 0.15 0.95 -0.36 0.00 0.00 175.35 176.56 2kpu s THR 37 N -1.28 0.49 -0.05 3.43 -4.23 0.21 0.40 115.64 114.61 2kpu s THR 37 Ca 0.35 -2.00 0.01 0.00 -1.18 0.00 0.00 61.69 58.88 2kpu s THR 37 Cb -0.19 -2.28 0.02 0.00 1.34 0.00 0.00 72.50 71.39 2kpu s THR 37 CO 0.21 0.00 -0.07 -1.61 -0.54 0.00 0.00 174.62 172.61 2kpu s GLU 38 N -3.65 1.07 0.00 3.99 2.02 -0.98 -2.90 118.70 118.25 2kpu s GLU 38 Ca 0.22 -0.20 0.00 0.00 0.02 0.00 0.00 54.97 55.01 2kpu s GLU 38 Cb 0.01 -0.99 0.00 0.00 0.10 0.00 0.00 34.13 33.26 2kpu s GLU 38 CO 0.15 -0.04 0.00 0.41 0.02 0.00 0.00 175.26 175.81 2kpu n GLY 39 N 3.91 0.31 3.15 -1.39 0.00 -0.68 -1.75 105.19 108.75 2kpu n GLY 39 Ca -0.24 -1.71 -0.11 0.00 0.00 0.00 0.00 46.02 43.96 2kpu n GLY 39 CO 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 173.32 173.13 2kpu s TYR 40 N -1.71 0.83 -0.57 1.61 2.02 -1.26 -4.30 117.35 113.97 2kpu s TYR 40 Ca 0.00 -0.87 -0.03 0.00 -0.37 0.00 0.00 57.07 55.80 2kpu s TYR 40 Cb 0.00 -0.49 0.15 0.00 -0.40 0.00 0.00 41.96 41.22 2kpu s TYR 40 CO 0.00 -0.16 0.39 -0.80 -1.57 0.00 0.00 175.55 173.41 2kpu s ASN 41 N -2.83 5.27 0.00 2.29 0.02 -1.26 -4.87 114.94 113.56 2kpu s ASN 41 Ca 0.08 -2.63 0.00 0.00 -1.02 0.00 0.00 52.86 49.29 2kpu s ASN 41 Cb 0.03 -1.86 0.00 0.00 0.02 0.00 0.00 41.25 39.45 2kpu s ASN 41 CO -0.04 -0.42 0.01 -0.81 0.02 0.00 0.00 177.10 175.85 2kpu n PRO 42 N 3.79 0.00 -0.75 -0.60 -0.04 -1.26 -4.56 135.00 131.58 2kpu n PRO 42 Ca 0.05 0.17 -0.00 0.00 -0.04 0.00 0.00 63.50 63.67 2kpu n PRO 42 Cb 0.39 -0.67 0.26 0.00 -0.04 0.00 0.00 33.50 33.43 2kpu n PRO 42 CO 0.00 0.00 0.00 -1.13 -0.04 0.00 0.00 175.50 174.33 2kpu n SER 43 N -1.00 3.82 -4.61 3.54 3.41 -1.26 -4.96 113.62 112.57 2kpu n SER 43 Ca 0.00 -3.31 -0.43 0.00 -0.26 0.00 0.00 58.87 54.87 2kpu n SER 43 Cb 0.00 -0.64 -0.02 0.00 -0.26 0.00 0.00 64.21 63.29 2kpu n SER 43 CO 0.00 0.00 0.00 -0.63 -0.16 0.00 0.00 175.04 174.25 2kpu s ILE 44 N -3.01 4.29 -0.46 -1.33 -1.09 -1.26 -4.99 121.20 113.34 2kpu s ILE 44 Ca 0.48 1.37 -0.21 0.00 -2.23 0.00 0.00 60.65 60.06 2kpu s ILE 44 Cb 0.40 -4.53 0.03 0.00 -1.58 0.00 0.00 42.46 36.78 2kpu s ILE 44 CO 0.08 -0.84 0.68 0.20 -1.23 0.00 0.00 174.94 173.83 2kpu s ASN 45 N 2.26 6.31 0.57 3.58 0.01 -1.26 -4.90 114.94 121.51 2kpu s ASN 45 Ca 0.48 -0.46 0.34 0.00 -0.71 0.00 0.00 52.86 52.51 2kpu s ASN 45 Cb -0.09 -2.33 1.68 0.00 0.41 0.00 0.00 41.25 40.92 2kpu s ASN 45 CO 0.27 -0.85 2.12 0.58 -1.51 0.00 0.00 177.10 177.70 2kpu h VAL 46 N 5.89 0.22 0.00 1.60 2.07 -1.94 -0.57 116.25 123.53 2kpu h VAL 46 Ca -0.26 -0.40 0.00 0.00 0.82 0.00 0.00 66.70 66.86 2kpu h VAL 46 Cb 1.09 1.32 0.00 0.00 -1.52 0.00 0.00 31.29 32.19 2kpu h VAL 46 CO 0.93 0.05 0.00 0.59 0.02 0.00 0.00 177.57 179.16 2kpu n ASN 47 N -3.29 0.54 -0.04 0.57 4.13 -1.26 -3.56 115.26 112.35 2kpu n ASN 47 Ca -0.01 0.56 0.01 0.00 1.68 0.00 0.00 54.58 56.82 2kpu n ASN 47 Cb 0.22 -0.70 -0.12 0.00 -1.54 0.00 0.00 39.78 37.64 2kpu n ASN 47 CO 0.00 0.00 0.00 1.21 0.28 0.00 0.00 177.26 178.75 2kpu n GLU 48 N -2.02 1.03 -3.45 3.52 2.13 -0.28 -4.95 120.64 116.62 2kpu n GLU 48 Ca 0.05 -0.08 -0.38 0.00 0.66 0.00 0.00 57.16 57.42 2kpu n GLU 48 Cb 0.37 -1.37 -0.06 0.00 0.27 0.00 0.00 31.44 30.65 2kpu n GLU 48 CO 0.00 0.00 0.00 -0.51 -0.41 0.00 0.00 177.13 176.21 2kpu s LEU 49 N -4.53 4.47 0.33 4.31 1.43 -0.85 -5.08 118.68 118.76 2kpu s LEU 49 Ca -0.06 1.00 0.04 0.00 -1.03 0.00 0.00 54.13 54.09 2kpu s LEU 49 Cb 0.07 -2.64 -0.03 0.00 0.03 0.00 0.00 46.19 43.62 2kpu s LEU 49 CO 0.62 0.30 0.19 -0.36 0.23 0.00 0.00 176.35 177.33 2kpu s PHE 50 N -0.99 1.67 -0.06 0.29 0.08 -1.26 -4.45 117.98 113.26 2kpu s PHE 50 Ca 0.25 -1.45 0.05 0.00 0.12 0.00 0.00 56.93 55.89 2kpu s PHE 50 Cb -0.17 -0.87 -0.00 0.00 -0.57 0.00 0.00 43.02 41.41 2kpu s PHE 50 CO 0.14 -0.59 -0.21 0.00 -0.10 0.00 0.00 175.22 174.46 2kpu s ALA 51 N -3.49 1.89 0.00 5.36 0.00 -0.66 -2.61 121.76 122.26 2kpu s ALA 51 Ca 0.35 -0.87 0.08 0.00 0.00 0.00 0.00 51.96 51.51 2kpu s ALA 51 Cb 0.04 -0.63 -0.02 0.00 0.00 0.00 0.00 23.12 22.50 2kpu s ALA 51 CO 0.20 0.33 -0.24 1.52 0.00 0.00 0.00 175.76 177.57 2kpu s TYR 52 N 0.05 2.13 -0.21 0.00 1.13 0.79 0.22 117.35 121.46 2kpu s TYR 52 Ca -0.07 -0.40 -0.02 0.00 -1.41 0.00 0.00 57.07 55.16 2kpu s TYR 52 Cb -0.14 -1.34 0.00 0.00 -1.10 0.00 0.00 41.96 39.38 2kpu s TYR 52 CO 0.04 0.01 -0.09 0.14 -2.51 0.00 0.00 175.55 173.14 2kpu s VAL 53 N -0.63 2.97 -0.65 -3.49 -7.23 -1.04 -0.80 120.40 109.53 2kpu s VAL 53 Ca 0.09 -0.65 -0.27 0.00 -1.81 0.00 0.00 61.98 59.35 2kpu s VAL 53 Cb -0.09 -2.34 0.00 0.00 0.56 0.00 0.00 36.38 34.51 2kpu s VAL 53 CO -0.00 0.44 1.58 -1.81 -0.31 0.00 0.00 175.10 175.00 2kpu s ASP 54 N 1.42 5.73 -0.29 4.85 1.01 -1.26 -1.95 116.67 126.17 2kpu s ASP 54 Ca 0.05 0.03 0.00 0.00 0.71 0.00 0.00 52.55 53.34 2kpu s ASP 54 Cb -0.14 -2.54 0.27 0.00 1.01 0.00 0.00 42.92 41.51 2kpu s ASP 54 CO -0.06 -2.08 1.81 0.18 0.21 0.00 0.00 175.17 175.22 2kpu n LEU 55 N 11.03 5.90 -0.28 1.23 4.77 -0.60 -4.38 117.00 134.67 2kpu n LEU 55 Ca 0.13 -3.04 -0.03 0.00 -0.03 0.00 0.00 56.01 53.04 2kpu n LEU 55 Cb 0.50 -0.91 0.14 0.00 -2.33 0.00 0.00 43.42 40.83 2kpu n LEU 55 CO 0.71 1.06 1.17 0.77 -1.33 0.00 0.00 177.39 179.77 2kpu h SER 56 N 1.12 1.02 0.00 -1.43 4.64 -1.79 -3.08 113.55 114.02 2kpu h SER 56 Ca 0.31 -0.09 -0.69 0.00 -0.47 0.00 0.00 61.79 60.86 2kpu h SER 56 Cb 1.30 -0.26 -0.01 0.00 -0.31 0.00 0.00 62.40 63.12 2kpu h SER 56 CO 0.70 0.82 2.98 0.61 -0.87 0.00 0.00 176.83 181.07 2kpu n GLY 57 N -1.17 3.96 3.57 -0.77 0.00 -1.26 -4.89 105.19 104.63 2kpu n GLY 57 Ca 0.08 -1.50 -0.33 0.00 0.00 0.00 0.00 46.02 44.28 2kpu n GLY 57 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2kpu s SER 58 N 3.55 5.63 -0.26 1.61 0.01 -1.17 -4.92 113.70 118.16 2kpu s SER 58 Ca 0.51 -1.54 -0.06 0.00 1.31 0.00 0.00 55.95 56.17 2kpu s SER 58 Cb 0.14 -2.58 -0.01 0.00 0.21 0.00 0.00 66.02 63.79 2kpu s SER 58 CO -0.04 -2.39 0.05 -1.61 0.41 0.00 0.00 173.24 169.66 2kpu s GLU 59 N 5.95 3.34 -0.56 12.44 2.02 -1.26 -5.00 118.70 135.63 2kpu s GLU 59 Ca 0.63 -0.68 -0.27 0.00 0.02 0.00 0.00 54.97 54.67 2kpu s GLU 59 Cb -0.01 -3.27 -0.03 0.00 0.10 0.00 0.00 34.13 30.92 2kpu s GLU 59 CO 0.05 -0.30 1.96 -2.14 0.02 0.00 0.00 175.26 174.85 2kpu s PRO 60 N 1.53 2.58 0.00 0.39 0.02 -1.26 -4.71 135.00 133.55 2kpu s PRO 60 Ca 0.05 0.84 0.00 0.00 0.02 0.00 0.00 61.00 61.90 2kpu s PRO 60 Cb -0.16 -4.41 0.00 0.00 0.02 0.00 0.00 34.50 29.95 2kpu s PRO 60 CO 0.01 -2.77 0.00 0.41 -0.33 0.00 0.00 177.00 174.33 2kpu n GLY 61 N 5.74 -0.06 3.55 0.52 0.00 0.01 -4.77 105.19 110.18 2kpu n GLY 61 Ca 0.24 -1.30 -0.39 0.00 0.00 0.00 0.00 46.02 44.56 2kpu n GLY 61 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 2kpu s GLU 62 N -1.96 2.90 0.04 1.61 2.02 -1.26 -2.12 118.70 119.92 2kpu s GLU 62 Ca 0.00 0.17 0.07 0.00 0.02 0.00 0.00 54.97 55.23 2kpu s GLU 62 Cb 0.00 -4.32 -0.02 0.00 0.10 0.00 0.00 34.13 29.88 2kpu s GLU 62 CO 0.00 -2.47 -0.20 -1.01 0.02 0.00 0.00 175.26 171.60 2kpu s HIS 63 N 7.50 1.77 -0.35 1.61 3.76 -0.84 -4.91 115.29 123.82 2kpu s HIS 63 Ca 0.52 -0.37 -0.22 0.00 -0.15 0.00 0.00 55.06 54.85 2kpu s HIS 63 Cb -0.10 -1.06 0.00 0.00 1.11 0.00 0.00 32.58 32.53 2kpu s HIS 63 CO 0.17 0.07 0.70 -0.51 -0.85 0.00 0.00 174.74 174.32 2kpu s ASP 64 N -1.09 6.50 0.34 1.40 1.01 -1.26 -0.58 116.67 122.99 2kpu s ASP 64 Ca 0.07 0.29 0.08 0.00 0.71 0.00 0.00 52.55 53.70 2kpu s ASP 64 Cb -0.09 -2.36 -0.04 0.00 1.01 0.00 0.00 42.92 41.44 2kpu s ASP 64 CO 0.01 -0.63 0.14 -0.31 0.21 0.00 0.00 175.17 174.59 2kpu s TYR 65 N 2.86 2.72 -0.07 4.23 2.02 0.60 -4.86 117.35 124.84 2kpu s TYR 65 Ca 0.28 -0.37 -0.20 0.00 -0.37 0.00 0.00 57.07 56.41 2kpu s TYR 65 Cb -0.14 -1.62 -0.04 0.00 -0.40 0.00 0.00 41.96 39.75 2kpu s TYR 65 CO 0.15 0.35 0.56 -1.21 -1.57 0.00 0.00 175.55 173.83 2kpu s GLU 66 N -3.84 4.34 -0.21 -0.62 2.02 -1.26 -1.09 118.70 118.05 2kpu s GLU 66 Ca 0.37 0.62 -0.20 0.00 0.02 0.00 0.00 54.97 55.78 2kpu s GLU 66 Cb -0.03 -3.41 -0.03 0.00 0.10 0.00 0.00 34.13 30.77 2kpu s GLU 66 CO 0.23 0.20 0.60 0.08 0.02 0.00 0.00 175.26 176.39 2kpu s VAL 67 N 0.42 5.04 -0.32 2.63 1.01 0.53 -4.28 120.40 125.44 2kpu s VAL 67 Ca 0.30 1.11 -0.04 0.00 0.00 0.00 0.00 61.98 63.34 2kpu s VAL 67 Cb -0.16 -3.91 0.04 0.00 0.00 0.00 0.00 36.38 32.34 2kpu s VAL 67 CO 0.14 0.12 0.05 -0.54 0.00 0.00 0.00 175.10 174.87 2kpu s LYS 68 N 1.92 2.60 0.09 2.72 1.02 0.02 -4.91 119.74 123.20 2kpu s LYS 68 Ca 0.27 -1.17 -0.16 0.00 0.02 0.00 0.00 55.97 54.92 2kpu s LYS 68 Cb -0.16 -3.32 -0.07 0.00 -0.52 0.00 0.00 37.83 33.77 2kpu s LYS 68 CO 0.10 -0.61 0.53 0.08 -0.92 0.00 0.00 175.35 174.53 2kpu s VAL 69 N 1.35 4.84 -0.15 3.17 1.01 -1.26 -0.15 120.40 129.21 2kpu s VAL 69 Ca -0.03 0.97 -0.29 0.00 0.00 0.00 0.00 61.98 62.63 2kpu s VAL 69 Cb -0.19 -3.79 -0.04 0.00 0.00 0.00 0.00 36.38 32.36 2kpu s VAL 69 CO 0.01 0.42 1.62 -1.61 0.00 0.00 0.00 175.10 175.53 2kpu s GLU 70 N -1.50 3.97 0.22 2.72 2.02 -1.07 -4.98 118.70 120.08 2kpu s GLU 70 Ca 0.32 1.88 -0.30 0.00 0.02 0.00 0.00 54.97 56.90 2kpu s GLU 70 Cb -0.17 -4.00 -0.09 0.00 0.10 0.00 0.00 34.13 29.97 2kpu s GLU 70 CO 0.18 -1.09 1.24 -2.14 0.02 0.00 0.00 175.26 173.48 2kpu s PRO 71 N 4.37 4.45 -0.31 0.39 0.02 -1.26 -4.94 135.00 137.72 2kpu s PRO 71 Ca 0.72 1.98 -0.12 0.00 0.02 0.00 0.00 61.00 63.60 2kpu s PRO 71 Cb -0.28 -3.19 -0.03 0.00 0.02 0.00 0.00 34.50 31.01 2kpu s PRO 71 CO 0.28 -0.13 0.21 0.42 -0.33 0.00 0.00 177.00 177.45 2kpu s ILE 72 N -0.26 5.23 -0.47 2.83 1.09 -1.26 -4.95 121.20 123.41 2kpu s ILE 72 Ca 0.53 -0.06 0.00 0.00 -1.10 0.00 0.00 60.65 60.02 2kpu s ILE 72 Cb -0.35 -3.59 0.00 0.00 -1.06 0.00 0.00 42.46 37.46 2kpu s ILE 72 CO 0.40 0.12 0.65 -0.81 -0.10 0.00 0.00 174.94 175.20 2kpu n PRO 73 N 5.07 0.86 0.00 2.79 -0.04 -1.26 -2.04 135.00 140.38 2kpu n PRO 73 Ca -0.13 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.33 2kpu n PRO 73 Cb 0.51 -1.24 0.00 0.00 -0.04 0.00 0.00 33.50 32.73 2kpu n PRO 73 CO 0.00 0.00 0.00 0.09 -0.04 0.00 0.00 175.50 175.55 2kpu n ASN 74 N 0.34 0.03 -3.89 3.54 3.02 -1.26 -5.09 115.26 111.95 2kpu n ASN 74 Ca 0.00 -0.24 -0.11 0.00 -0.03 0.00 0.00 54.58 54.19 2kpu n ASN 74 Cb 0.33 0.27 -0.13 0.00 -0.61 0.00 0.00 39.78 39.64 2kpu n ASN 74 CO 0.00 0.00 0.00 -0.63 -2.62 0.00 0.00 177.26 174.01 2kpu s ILE 75 N -0.27 0.04 0.74 2.41 1.01 -0.86 -4.78 121.20 119.48 2kpu s ILE 75 Ca 0.00 -0.31 -0.11 0.00 0.00 0.00 0.00 60.65 60.24 2kpu s ILE 75 Cb 0.00 -0.14 0.05 0.00 0.01 0.00 0.00 42.46 42.37 2kpu s ILE 75 CO 0.00 -0.17 1.10 -0.54 0.00 0.00 0.00 174.94 175.34 2kpu s LYS 76 N -0.50 2.42 -0.03 2.79 1.02 -0.71 -4.53 119.74 120.19 2kpu s LYS 76 Ca -0.06 0.20 0.03 0.00 0.02 0.00 0.00 55.97 56.16 2kpu s LYS 76 Cb -0.04 -2.03 -0.00 0.00 -0.52 0.00 0.00 37.83 35.24 2kpu s LYS 76 CO -0.00 -1.26 -0.12 -1.50 -0.92 0.00 0.00 175.35 171.55 2kpu s ILE 77 N -3.40 1.06 -0.02 2.17 2.07 -1.26 -2.33 121.20 119.48 2kpu s ILE 77 Ca 0.60 -0.51 -0.03 0.00 -1.41 0.00 0.00 60.65 59.29 2kpu s ILE 77 Cb -0.11 -0.92 -0.02 0.00 0.13 0.00 0.00 42.46 41.54 2kpu s ILE 77 CO 0.49 0.32 -0.08 0.52 -1.91 0.00 0.00 174.94 174.28 2kpu n VAL 78 N 3.20 0.72 -4.90 4.00 0.31 0.16 -4.90 118.33 116.92 2kpu n VAL 78 Ca -0.18 0.09 -0.28 0.00 -0.01 0.00 0.00 64.34 63.96 2kpu n VAL 78 Cb 0.54 -1.65 -0.15 0.00 -0.91 0.00 0.00 33.84 31.67 2kpu n VAL 78 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 2kpu s GLU 79 N -2.15 1.65 -0.42 5.55 2.02 -0.91 -4.93 118.70 119.51 2kpu s GLU 79 Ca -0.08 -0.90 0.03 0.00 0.02 0.00 0.00 54.97 54.04 2kpu s GLU 79 Cb 0.02 -1.69 0.12 0.00 0.10 0.00 0.00 34.13 32.68 2kpu s GLU 79 CO 0.10 0.45 0.17 0.42 0.02 0.00 0.00 175.26 176.42 2kpu s ILE 80 N -0.67 2.02 -0.28 -1.63 1.01 -1.26 -2.39 121.20 118.00 2kpu s ILE 80 Ca 0.09 -2.62 -0.01 0.00 0.00 0.00 0.00 60.65 58.10 2kpu s ILE 80 Cb -0.09 -2.44 0.04 0.00 0.01 0.00 0.00 42.46 39.98 2kpu s ILE 80 CO 0.01 -0.75 -0.04 -0.44 0.00 0.00 0.00 174.94 173.72 2kpu s SER 81 N 0.45 4.61 0.46 3.58 0.01 0.06 -2.42 113.70 120.44 2kpu s SER 81 Ca 0.14 -1.13 0.00 0.00 1.31 0.00 0.00 55.95 56.28 2kpu s SER 81 Cb -0.22 -1.67 0.00 0.00 0.21 0.00 0.00 66.02 64.33 2kpu s SER 81 CO -0.06 -0.20 0.68 -2.16 0.41 0.00 0.00 173.24 171.92 2kpu s PRO 82 N 1.26 3.01 -0.13 12.44 0.05 -1.26 -0.02 135.00 150.36 2kpu s PRO 82 Ca -0.04 -0.52 0.01 0.00 0.05 0.00 0.00 61.00 60.51 2kpu s PRO 82 Cb -0.19 -2.55 -0.24 0.00 0.05 0.00 0.00 34.50 31.57 2kpu s PRO 82 CO -0.03 -0.32 0.34 0.54 0.05 0.00 0.00 177.00 177.58 2kpu n ARG 83 N -2.11 0.71 -4.20 4.56 1.74 -1.02 -4.73 116.66 111.62 2kpu n ARG 83 Ca 0.02 0.24 -0.33 0.00 -0.77 0.00 0.00 57.85 57.00 2kpu n ARG 83 Cb 0.58 -1.69 -0.15 0.00 -1.02 0.00 0.00 32.46 30.17 2kpu n ARG 83 CO 0.00 0.00 0.00 0.08 -1.52 0.00 0.00 177.63 176.19 2kpu s VAL 84 N -2.56 2.47 -0.09 1.55 1.01 -1.26 -0.34 120.40 121.17 2kpu s VAL 84 Ca -0.19 -0.81 0.02 0.00 0.00 0.00 0.00 61.98 61.00 2kpu s VAL 84 Cb 0.07 -2.06 -0.01 0.00 0.00 0.00 0.00 36.38 34.38 2kpu s VAL 84 CO 0.76 0.51 -0.17 0.68 0.00 0.00 0.00 175.10 176.88 2kpu s VAL 85 N 1.20 2.72 -0.82 2.92 -7.23 -0.25 -4.90 120.40 114.04 2kpu s VAL 85 Ca 0.02 -0.81 -0.24 0.00 -1.81 0.00 0.00 61.98 59.15 2kpu s VAL 85 Cb -0.14 -2.08 0.06 0.00 0.56 0.00 0.00 36.38 34.78 2kpu s VAL 85 CO -0.07 0.55 1.22 -0.89 -0.31 0.00 0.00 175.10 175.60 2kpu s THR 86 N 0.01 4.08 -0.19 5.32 2.01 -1.26 -0.29 115.64 125.32 2kpu s THR 86 Ca -0.06 -0.39 -0.20 0.00 0.31 0.00 0.00 61.69 61.35 2kpu s THR 86 Cb -0.15 -4.87 -0.03 0.00 0.01 0.00 0.00 72.50 67.46 2kpu s THR 86 CO 0.05 -1.72 0.57 -0.76 -0.69 0.00 0.00 174.62 172.07 2kpu s LEU 87 N 4.65 4.15 -0.88 4.42 1.43 0.26 -4.83 118.68 127.87 2kpu s LEU 87 Ca 0.34 0.76 -0.22 0.00 -1.03 0.00 0.00 54.13 53.99 2kpu s LEU 87 Cb -0.08 -2.80 0.09 0.00 0.03 0.00 0.00 46.19 43.43 2kpu s LEU 87 CO 0.04 -0.22 1.20 -1.10 0.23 0.00 0.00 176.35 176.50 2kpu s GLN 88 N 1.72 3.46 0.34 1.70 -0.21 -1.26 -1.99 119.66 123.42 2kpu s GLN 88 Ca 0.27 -1.24 -0.03 0.00 0.02 0.00 0.00 55.36 54.37 2kpu s GLN 88 Cb -0.16 -4.83 -0.04 0.00 1.00 0.00 0.00 33.01 28.98 2kpu s GLN 88 CO 0.10 -1.94 0.59 -0.51 -2.12 0.00 0.00 175.29 171.40 2kpu s LEU 89 N 3.91 3.97 0.12 2.90 1.43 -0.90 -1.26 118.68 128.85 2kpu s LEU 89 Ca 0.35 0.64 -0.04 0.00 -1.03 0.00 0.00 54.13 54.05 2kpu s LEU 89 Cb -0.06 -3.50 -0.03 0.00 0.03 0.00 0.00 46.19 42.64 2kpu s LEU 89 CO -0.03 -0.29 0.11 -0.70 0.23 0.00 0.00 176.35 175.66 2kpu s GLU 90 N -4.04 0.91 0.17 1.70 -6.30 0.12 -0.81 118.70 110.45 2kpu s GLU 90 Ca 0.43 -1.27 -0.31 0.00 -2.50 0.00 0.00 54.97 51.32 2kpu s GLU 90 Cb -0.10 0.28 -0.09 0.00 0.00 0.00 0.00 34.13 34.22 2kpu s GLU 90 CO 0.35 -0.27 1.42 -1.01 0.02 0.00 0.00 175.26 175.76 2kpu s HIS 91 N -3.98 3.16 0.01 5.30 3.76 -1.26 -0.34 115.29 121.94 2kpu s HIS 91 Ca 0.17 0.97 0.15 0.00 -0.15 0.00 0.00 55.06 56.20 2kpu s HIS 91 Cb 0.06 -3.74 0.27 0.00 1.11 0.00 0.00 32.58 30.28 2kpu s HIS 91 CO -0.03 -2.54 1.54 1.25 -0.85 0.00 0.00 174.74 174.11 2kpu h HIS 92 N 6.06 0.00 -3.80 1.40 2.76 -1.62 -3.42 115.15 116.53 2kpu h HIS 92 Ca -0.44 0.00 -0.65 0.00 -2.20 0.00 0.00 60.37 57.09 2kpu h HIS 92 Cb 1.21 0.00 -0.17 0.00 1.55 0.00 0.00 27.41 30.00 2kpu h HIS 92 CO 0.63 0.52 -0.42 -1.01 -1.30 0.00 0.00 177.93 176.36 2kpu s HIS 93 N -3.19 3.23 -0.21 5.26 3.76 -1.26 -5.06 115.29 117.81 2kpu s HIS 93 Ca 0.02 0.11 -0.01 0.00 -0.15 0.00 0.00 55.06 55.02 2kpu s HIS 93 Cb 0.09 -2.48 0.01 0.00 1.11 0.00 0.00 32.58 31.32 2kpu s HIS 93 CO 0.73 -0.25 -0.11 -1.01 -0.85 0.00 0.00 174.74 173.26 2kpu s HIS 94 N 1.86 2.92 -0.81 1.40 0.09 -1.26 -5.00 115.29 114.48 2kpu s HIS 94 Ca 0.09 -1.37 -0.06 0.00 -0.00 0.00 0.00 55.06 53.72 2kpu s HIS 94 Cb -0.16 -2.02 -0.07 0.00 -0.00 0.00 0.00 32.58 30.33 2kpu s HIS 94 CO 0.11 -0.69 3.01 1.58 -0.00 0.00 0.00 174.74 178.74 2kpu n HIS 95 N 4.70 1.54 -1.45 1.40 -0.00 -1.26 -5.23 115.22 114.90 2kpu n HIS 95 Ca -0.19 -2.30 0.00 0.00 -0.00 0.00 0.00 57.72 55.23 2kpu n HIS 95 Cb 0.49 -1.84 0.00 0.00 -0.00 0.00 0.00 29.99 28.64 2kpu n HIS 95 CO 0.00 0.00 0.00 0.72 -0.00 0.00 0.00 176.34 177.06