FMO DATABASE

FMODB ID: KGNQ3

Calculation Name: 4DK1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DK1

Chain ID: A

ChEMBL ID:

UniProt ID: P52477

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	276
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2839841.047413
FMO2-HF: Nuclear repulsion	2735851.635811
FMO2-HF: Total energy	-103989.411602
FMO2-MP2: Total energy	-104299.041156

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:34:THR)

Summations of interaction energy for fragment #1(A:34:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
0.367	2.822	-0.03	-1.345	-1.08	0

Interaction energy analysis for fragmet #1(A:34:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.063 / q_NPA : -0.069

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	36	GLU	-1	-0.831	-0.928	3.768	0.174	2.629	-0.030	-1.345	-1.080
4	A	37	VAL	0	-0.008	0.007	7.188	-0.119	-0.119	0.000	0.000	0.000
5	A	38	LYS	1	0.882	0.947	10.710	0.610	0.610	0.000	0.000	0.000
6	A	39	ARG	1	0.928	0.956	11.528	1.069	1.069	0.000	0.000	0.000
7	A	40	GLY	0	0.038	0.005	14.611	0.146	0.146	0.000	0.000	0.000
8	A	41	ASN	0	0.006	0.001	13.527	0.115	0.115	0.000	0.000	0.000
9	A	42	ILE	0	0.020	0.025	14.489	-0.088	-0.088	0.000	0.000	0.000
10	A	43	GLU	-1	-0.927	-0.960	16.008	-0.515	-0.515	0.000	0.000	0.000
11	A	44	LYS	1	0.819	0.915	17.064	0.444	0.444	0.000	0.000	0.000
12	A	45	ASN	0	-0.055	-0.034	19.045	0.045	0.045	0.000	0.000	0.000
13	A	46	VAL	0	0.041	0.024	21.256	-0.004	-0.004	0.000	0.000	0.000
14	A	47	VAL	0	0.019	-0.010	21.780	-0.012	-0.012	0.000	0.000	0.000
15	A	48	ALA	0	-0.029	0.004	24.479	0.009	0.009	0.000	0.000	0.000
16	A	49	THR	0	0.051	0.052	27.736	-0.005	-0.005	0.000	0.000	0.000
17	A	50	GLY	0	-0.058	-0.042	29.695	0.007	0.007	0.000	0.000	0.000
18	A	51	SER	0	0.007	0.013	32.424	0.005	0.005	0.000	0.000	0.000
19	A	52	ILE	0	-0.074	-0.025	35.691	-0.004	-0.004	0.000	0.000	0.000
20	A	53	GLU	-1	-0.785	-0.906	37.144	-0.097	-0.097	0.000	0.000	0.000
21	A	54	SER	0	-0.043	-0.039	40.646	-0.003	-0.003	0.000	0.000	0.000
22	A	55	ILE	0	-0.005	0.015	42.714	0.000	0.000	0.000	0.000	0.000
23	A	56	ASN	0	0.031	-0.027	44.401	0.005	0.005	0.000	0.000	0.000
24	A	57	THR	0	0.003	-0.029	46.558	0.000	0.000	0.000	0.000	0.000
25	A	58	VAL	0	0.018	0.030	49.652	0.000	0.000	0.000	0.000	0.000
26	A	59	ASP	-1	-0.959	-0.958	53.118	-0.059	-0.059	0.000	0.000	0.000
27	A	60	VAL	0	0.037	0.012	55.572	0.000	0.000	0.000	0.000	0.000
28	A	61	GLY	0	0.038	-0.013	59.153	0.001	0.001	0.000	0.000	0.000
29	A	62	ALA	0	0.003	0.005	62.567	0.000	0.000	0.000	0.000	0.000
30	A	63	GLN	0	0.005	0.004	65.375	0.001	0.001	0.000	0.000	0.000
31	A	64	VAL	0	0.016	0.014	68.066	0.001	0.001	0.000	0.000	0.000
32	A	65	SER	0	0.002	0.007	69.824	-0.001	-0.001	0.000	0.000	0.000
33	A	66	GLY	0	0.055	0.012	71.315	0.000	0.000	0.000	0.000	0.000
34	A	67	LYS	1	0.916	0.973	70.899	0.029	0.029	0.000	0.000	0.000
35	A	68	ILE	0	0.004	0.052	66.828	0.000	0.000	0.000	0.000	0.000
36	A	69	THR	0	-0.153	-0.120	69.961	0.002	0.002	0.000	0.000	0.000
37	A	70	LYS	1	0.958	0.971	68.975	0.033	0.033	0.000	0.000	0.000
38	A	71	LEU	0	-0.014	0.008	61.797	-0.001	-0.001	0.000	0.000	0.000
39	A	72	TYR	0	-0.046	-0.034	63.863	0.001	0.001	0.000	0.000	0.000
40	A	73	VAL	0	-0.017	0.004	58.492	0.000	0.000	0.000	0.000	0.000
41	A	74	LYS	1	0.918	0.938	57.250	0.041	0.041	0.000	0.000	0.000
42	A	75	LEU	0	-0.024	-0.057	53.201	-0.001	-0.001	0.000	0.000	0.000
43	A	76	GLY	0	0.128	0.107	51.624	-0.002	-0.002	0.000	0.000	0.000
44	A	77	GLN	0	-0.087	-0.024	52.434	0.002	0.002	0.000	0.000	0.000
45	A	78	GLN	0	0.039	0.008	50.934	-0.003	-0.003	0.000	0.000	0.000
46	A	79	VAL	0	-0.021	-0.018	54.103	0.003	0.003	0.000	0.000	0.000
47	A	80	LYS	1	0.996	0.994	55.703	0.047	0.047	0.000	0.000	0.000
48	A	81	LYN	0	0.077	0.034	57.755	0.002	0.002	0.000	0.000	0.000
49	A	82	GLY	0	0.080	0.030	59.660	0.002	0.002	0.000	0.000	0.000
50	A	83	ASP	-1	-0.932	-0.883	61.306	-0.047	-0.047	0.000	0.000	0.000
51	A	84	LEU	0	-0.007	0.002	63.082	0.001	0.001	0.000	0.000	0.000
52	A	85	LEU	0	0.036	-0.001	60.152	0.000	0.000	0.000	0.000	0.000
53	A	86	ALA	0	-0.094	-0.048	63.600	0.000	0.000	0.000	0.000	0.000
54	A	87	GLU	-1	-0.863	-0.930	66.031	-0.033	-0.033	0.000	0.000	0.000
55	A	88	ILE	0	0.065	0.075	67.851	0.000	0.000	0.000	0.000	0.000
56	A	89	ASP	-1	-0.981	-1.005	70.890	-0.029	-0.029	0.000	0.000	0.000
57	A	90	PRO	0	0.075	0.033	74.585	0.000	0.000	0.000	0.000	0.000
58	A	91	ALA	0	0.019	0.010	76.235	0.000	0.000	0.000	0.000	0.000
59	A	92	THR	0	0.024	-0.002	79.531	0.000	0.000	0.000	0.000	0.000
60	A	93	TYR	0	-0.001	-0.007	75.669	0.000	0.000	0.000	0.000	0.000
61	A	94	GLU	-1	-0.910	-0.952	79.359	-0.028	-0.028	0.000	0.000	0.000
62	A	95	ALA	0	-0.068	-0.030	81.535	0.000	0.000	0.000	0.000	0.000
63	A	96	ASP	-1	-0.891	-0.961	81.763	-0.027	-0.027	0.000	0.000	0.000
64	A	97	TYR	0	-0.007	0.028	81.222	-0.001	-0.001	0.000	0.000	0.000
65	A	98	GLN	0	0.000	-0.002	83.506	0.000	0.000	0.000	0.000	0.000
66	A	99	SER	0	-0.038	-0.012	87.073	0.000	0.000	0.000	0.000	0.000
67	A	100	ALA	0	0.030	0.009	84.778	0.000	0.000	0.000	0.000	0.000
68	A	101	GLN	0	0.037	0.011	85.983	0.000	0.000	0.000	0.000	0.000
69	A	102	ALA	0	-0.009	0.001	87.721	0.000	0.000	0.000	0.000	0.000
70	A	103	ASN	0	-0.024	0.005	90.344	0.000	0.000	0.000	0.000	0.000
71	A	104	LEU	0	0.078	0.053	86.496	0.000	0.000	0.000	0.000	0.000
72	A	105	ALA	0	-0.007	0.001	90.260	0.000	0.000	0.000	0.000	0.000
73	A	106	SER	0	-0.007	-0.050	92.668	0.000	0.000	0.000	0.000	0.000
74	A	107	THR	0	0.020	0.028	91.356	0.000	0.000	0.000	0.000	0.000
75	A	108	GLN	0	-0.023	0.015	89.780	0.000	0.000	0.000	0.000	0.000
76	A	109	GLU	-1	-0.886	-0.948	93.343	-0.021	-0.021	0.000	0.000	0.000
77	A	110	GLN	0	-0.014	-0.005	96.860	0.000	0.000	0.000	0.000	0.000
78	A	111	ALA	0	-0.014	-0.020	94.728	0.000	0.000	0.000	0.000	0.000
79	A	112	GLN	0	-0.020	-0.001	94.003	0.000	0.000	0.000	0.000	0.000
80	A	113	ARG	1	0.984	0.986	96.993	0.021	0.021	0.000	0.000	0.000
81	A	114	TYR	0	-0.049	-0.031	99.569	0.000	0.000	0.000	0.000	0.000
82	A	115	LYS	1	0.891	0.961	94.519	0.026	0.026	0.000	0.000	0.000
83	A	116	LEU	0	-0.034	-0.025	98.931	0.000	0.000	0.000	0.000	0.000
84	A	117	LEU	0	-0.004	0.030	102.277	0.001	0.001	0.000	0.000	0.000
85	A	118	VAL	0	-0.041	-0.008	101.658	-0.001	-0.001	0.000	0.000	0.000
86	A	119	ALA	0	-0.039	-0.037	101.601	0.000	0.000	0.000	0.000	0.000
87	A	120	ASP	-1	-0.842	-0.897	103.651	-0.020	-0.020	0.000	0.000	0.000
88	A	121	GLN	0	-0.119	-0.086	106.657	0.000	0.000	0.000	0.000	0.000
89	A	122	ALA	0	-0.004	0.001	107.557	0.000	0.000	0.000	0.000	0.000
90	A	123	VAL	0	0.009	0.004	104.966	0.000	0.000	0.000	0.000	0.000
91	A	124	SER	0	0.022	-0.005	104.752	-0.001	-0.001	0.000	0.000	0.000
92	A	125	LYS	1	1.026	1.013	97.317	0.025	0.025	0.000	0.000	0.000
93	A	126	GLN	0	-0.033	-0.002	99.945	-0.001	-0.001	0.000	0.000	0.000
94	A	127	GLN	0	0.073	0.011	99.854	0.000	0.000	0.000	0.000	0.000
95	A	128	TYR	0	0.012	0.018	96.333	0.000	0.000	0.000	0.000	0.000
96	A	129	ALA	0	-0.032	-0.009	95.519	-0.001	-0.001	0.000	0.000	0.000
97	A	130	ASP	-1	-0.858	-0.940	94.889	-0.024	-0.024	0.000	0.000	0.000
98	A	131	ALA	0	-0.026	-0.004	95.737	0.000	0.000	0.000	0.000	0.000
99	A	132	ASN	0	0.007	-0.007	91.603	0.000	0.000	0.000	0.000	0.000
100	A	133	ALA	0	-0.012	0.008	90.980	-0.001	-0.001	0.000	0.000	0.000
101	A	134	ALA	0	0.056	0.018	90.622	0.000	0.000	0.000	0.000	0.000
102	A	135	TYR	0	-0.007	-0.004	88.549	0.000	0.000	0.000	0.000	0.000
103	A	136	LEU	0	-0.061	-0.037	86.586	-0.001	-0.001	0.000	0.000	0.000
104	A	137	GLN	0	-0.016	-0.006	86.132	0.000	0.000	0.000	0.000	0.000
105	A	138	SER	0	0.005	-0.034	86.342	0.000	0.000	0.000	0.000	0.000
106	A	139	LYS	1	0.964	0.992	83.011	0.032	0.032	0.000	0.000	0.000
107	A	140	ALA	0	-0.041	-0.016	81.927	-0.001	-0.001	0.000	0.000	0.000
108	A	141	ALA	0	0.022	0.006	81.717	-0.001	-0.001	0.000	0.000	0.000
109	A	142	VAL	0	0.038	0.018	82.470	0.000	0.000	0.000	0.000	0.000
110	A	143	GLU	-1	-0.979	-1.006	77.124	-0.037	-0.037	0.000	0.000	0.000
111	A	144	GLN	0	0.001	0.010	77.748	-0.001	-0.001	0.000	0.000	0.000
112	A	145	ALA	0	0.020	0.005	77.583	-0.001	-0.001	0.000	0.000	0.000
113	A	146	ARG	1	0.899	0.940	76.722	0.034	0.034	0.000	0.000	0.000
114	A	147	ILE	0	-0.011	0.002	73.042	-0.001	-0.001	0.000	0.000	0.000
115	A	148	ASN	0	-0.031	-0.018	73.787	-0.001	-0.001	0.000	0.000	0.000
116	A	149	LEU	0	0.070	0.034	74.761	0.000	0.000	0.000	0.000	0.000
117	A	150	ARG	1	0.887	0.941	69.058	0.042	0.042	0.000	0.000	0.000
118	A	151	TYR	0	-0.056	-0.015	69.345	-0.001	-0.001	0.000	0.000	0.000
119	A	152	THR	0	0.057	0.033	69.585	-0.001	-0.001	0.000	0.000	0.000
120	A	153	LYS	1	0.846	0.923	69.213	0.036	0.036	0.000	0.000	0.000
121	A	154	ILE	0	0.004	0.001	63.264	-0.001	-0.001	0.000	0.000	0.000
122	A	155	THR	0	-0.023	-0.070	62.284	-0.001	-0.001	0.000	0.000	0.000
123	A	156	SER	0	-0.062	-0.084	58.084	-0.001	-0.001	0.000	0.000	0.000
124	A	157	PRO	0	-0.052	-0.002	57.160	-0.001	-0.001	0.000	0.000	0.000
125	A	158	ILE	0	0.000	0.014	52.575	-0.001	-0.001	0.000	0.000	0.000
126	A	159	ASP	-1	-0.945	-0.946	53.994	-0.067	-0.067	0.000	0.000	0.000
127	A	160	GLY	0	0.065	0.027	51.688	-0.003	-0.003	0.000	0.000	0.000
128	A	161	THR	0	-0.101	-0.073	49.777	0.002	0.002	0.000	0.000	0.000
129	A	162	VAL	0	0.008	0.007	51.563	-0.002	-0.002	0.000	0.000	0.000
130	A	163	ILE	0	-0.017	0.015	48.224	0.000	0.000	0.000	0.000	0.000
131	A	164	SER	0	0.003	0.005	50.956	0.002	0.002	0.000	0.000	0.000
132	A	165	THR	0	-0.050	-0.101	53.546	0.001	0.001	0.000	0.000	0.000
133	A	166	PRO	0	-0.034	0.043	56.052	0.002	0.002	0.000	0.000	0.000
134	A	167	VAL	0	-0.022	-0.004	58.143	0.002	0.002	0.000	0.000	0.000
135	A	168	SER	0	0.075	0.020	61.711	0.000	0.000	0.000	0.000	0.000
136	A	169	GLU	-1	-0.768	-0.909	64.392	-0.032	-0.032	0.000	0.000	0.000
137	A	170	GLY	0	-0.009	0.008	67.706	0.001	0.001	0.000	0.000	0.000
138	A	171	GLN	0	-0.124	-0.027	62.766	0.000	0.000	0.000	0.000	0.000
139	A	172	THR	0	0.001	0.009	68.212	-0.001	-0.001	0.000	0.000	0.000
140	A	173	VAL	0	-0.034	-0.026	66.185	0.000	0.000	0.000	0.000	0.000
141	A	174	ASN	0	-0.026	-0.047	67.379	0.002	0.002	0.000	0.000	0.000
142	A	175	SER	0	0.038	0.044	67.110	-0.001	-0.001	0.000	0.000	0.000
143	A	176	ASN	0	-0.048	-0.027	68.139	0.001	0.001	0.000	0.000	0.000
144	A	177	GLN	0	0.006	-0.017	66.166	-0.001	-0.001	0.000	0.000	0.000
145	A	178	THR	0	-0.088	-0.066	63.147	-0.001	-0.001	0.000	0.000	0.000
146	A	179	THR	0	0.054	0.084	60.960	0.001	0.001	0.000	0.000	0.000
147	A	180	PRO	0	0.062	0.013	61.940	-0.001	-0.001	0.000	0.000	0.000
148	A	181	THR	0	0.033	0.017	56.492	-0.001	-0.001	0.000	0.000	0.000
149	A	182	ILE	0	-0.104	-0.047	59.261	0.002	0.002	0.000	0.000	0.000
150	A	183	ILE	0	-0.018	-0.012	56.720	0.001	0.001	0.000	0.000	0.000
151	A	184	LYS	1	0.989	0.999	50.497	0.064	0.064	0.000	0.000	0.000
152	A	185	VAL	0	-0.034	-0.020	52.593	0.001	0.001	0.000	0.000	0.000
153	A	186	ALA	0	-0.006	-0.001	48.249	-0.001	-0.001	0.000	0.000	0.000
154	A	187	ASP	-1	-0.857	-0.900	47.365	-0.085	-0.085	0.000	0.000	0.000
155	A	188	LEU	0	-0.011	-0.006	44.540	-0.003	-0.003	0.000	0.000	0.000
156	A	189	SER	0	-0.035	0.006	43.677	-0.001	-0.001	0.000	0.000	0.000
157	A	190	LYS	1	0.980	0.958	41.549	0.119	0.119	0.000	0.000	0.000
158	A	191	MET	0	0.009	0.030	38.662	0.007	0.007	0.000	0.000	0.000
159	A	192	ARG	1	0.873	0.914	38.147	0.109	0.109	0.000	0.000	0.000
160	A	193	ILE	0	-0.048	-0.004	31.989	0.008	0.008	0.000	0.000	0.000
161	A	194	LYS	1	0.890	0.930	35.933	0.103	0.103	0.000	0.000	0.000
162	A	195	PRO	0	-0.033	-0.013	31.089	0.006	0.006	0.000	0.000	0.000
163	A	196	GLU	-1	-0.834	-0.918	32.834	-0.125	-0.125	0.000	0.000	0.000
164	A	197	ILE	0	0.022	0.026	30.049	-0.008	-0.008	0.000	0.000	0.000
165	A	198	SER	0	0.055	-0.037	30.552	0.017	0.017	0.000	0.000	0.000
166	A	199	GLU	-1	-1.009	-0.934	31.601	-0.146	-0.146	0.000	0.000	0.000
167	A	200	GLY	0	0.059	0.007	29.645	0.003	0.003	0.000	0.000	0.000
168	A	201	ASP	-1	-0.939	-0.984	26.816	-0.252	-0.252	0.000	0.000	0.000
169	A	202	ILE	0	0.042	0.024	28.718	-0.008	-0.008	0.000	0.000	0.000
170	A	203	THR	0	-0.089	-0.028	30.678	-0.001	-0.001	0.000	0.000	0.000
171	A	204	LYS	1	0.749	0.870	26.471	0.252	0.252	0.000	0.000	0.000
172	A	205	VAL	0	0.110	0.056	28.846	0.006	0.006	0.000	0.000	0.000
173	A	206	LYS	1	0.889	0.932	30.229	0.244	0.244	0.000	0.000	0.000
174	A	207	ALA	0	0.060	0.030	32.461	-0.004	-0.004	0.000	0.000	0.000
175	A	208	GLY	0	0.001	-0.004	33.180	-0.006	-0.006	0.000	0.000	0.000
176	A	209	GLN	0	-0.002	0.006	27.999	-0.003	-0.003	0.000	0.000	0.000
177	A	210	ASP	-1	-0.864	-0.949	25.997	-0.279	-0.279	0.000	0.000	0.000
178	A	211	VAL	0	-0.039	-0.023	26.179	-0.020	-0.020	0.000	0.000	0.000
179	A	212	THR	0	-0.015	-0.003	22.605	0.019	0.019	0.000	0.000	0.000
180	A	213	PHE	0	0.011	0.003	25.829	-0.001	-0.001	0.000	0.000	0.000
181	A	214	THR	0	-0.022	-0.012	25.230	0.009	0.009	0.000	0.000	0.000
182	A	215	ILE	0	0.225	0.066	27.913	0.002	0.002	0.000	0.000	0.000
183	A	216	LEU	0	-0.094	-0.020	28.736	-0.004	-0.004	0.000	0.000	0.000
184	A	217	SER	0	-0.136	-0.069	30.402	0.009	0.009	0.000	0.000	0.000
185	A	218	ASP	-1	-0.874	-0.919	30.721	-0.101	-0.101	0.000	0.000	0.000
186	A	219	ASN	0	-0.014	0.028	25.431	-0.008	-0.008	0.000	0.000	0.000
187	A	220	LYS	1	0.917	0.960	25.465	0.083	0.083	0.000	0.000	0.000
188	A	221	THR	0	0.024	-0.033	26.011	0.003	0.003	0.000	0.000	0.000
189	A	222	VAL	0	-0.029	0.008	22.763	-0.014	-0.014	0.000	0.000	0.000
190	A	223	TYR	0	-0.038	-0.005	26.172	0.012	0.012	0.000	0.000	0.000
191	A	224	HIS	0	0.017	0.003	27.249	-0.003	-0.003	0.000	0.000	0.000
192	A	225	ALA	0	-0.008	-0.017	28.412	0.021	0.021	0.000	0.000	0.000
193	A	226	LYS	1	0.892	0.964	29.599	0.237	0.237	0.000	0.000	0.000
194	A	227	ILE	0	-0.017	0.004	30.287	0.011	0.011	0.000	0.000	0.000
195	A	228	ASP	-1	-0.875	-0.922	32.649	-0.151	-0.151	0.000	0.000	0.000
196	A	229	SER	0	-0.069	-0.067	36.331	0.006	0.006	0.000	0.000	0.000
197	A	230	VAL	0	-0.055	-0.008	35.241	-0.006	-0.006	0.000	0.000	0.000
198	A	231	ASP	-1	-0.780	-0.890	37.011	-0.119	-0.119	0.000	0.000	0.000
199	A	232	PRO	0	-0.104	-0.069	39.121	-0.006	-0.006	0.000	0.000	0.000
200	A	233	ALA	0	0.020	-0.015	40.844	0.005	0.005	0.000	0.000	0.000
201	A	234	THR	0	-0.327	-0.160	39.703	-0.002	-0.002	0.000	0.000	0.000
202	A	235	THR	0	0.092	0.095	37.816	0.006	0.006	0.000	0.000	0.000
203	A	236	THR	0	0.033	0.077	40.949	0.001	0.001	0.000	0.000	0.000
204	A	237	ILE	0	0.116	-0.031	43.669	0.005	0.005	0.000	0.000	0.000
205	A	238	SER	0	-0.043	-0.022	42.668	0.003	0.003	0.000	0.000	0.000
206	A	239	ASP	-1	-0.928	-0.952	44.609	-0.090	-0.090	0.000	0.000	0.000
207	A	241	SER	0	-0.046	-0.043	38.979	0.001	0.001	0.000	0.000	0.000
208	A	242	ALA	0	-0.027	-0.025	36.082	-0.001	-0.001	0.000	0.000	0.000
209	A	243	VAL	0	0.016	0.036	35.459	0.000	0.000	0.000	0.000	0.000
210	A	244	TYR	0	0.066	0.028	32.617	-0.012	-0.012	0.000	0.000	0.000
211	A	245	TYR	0	-0.045	-0.040	34.981	0.011	0.011	0.000	0.000	0.000
212	A	246	TYR	0	0.013	0.009	35.187	-0.009	-0.009	0.000	0.000	0.000
213	A	247	ALA	0	0.012	-0.006	33.458	-0.003	-0.003	0.000	0.000	0.000
214	A	248	ASN	0	-0.005	0.011	34.428	-0.011	-0.011	0.000	0.000	0.000
215	A	249	ILE	0	0.035	0.027	31.202	-0.008	-0.008	0.000	0.000	0.000
216	A	250	ILE	0	-0.043	0.000	35.434	0.008	0.008	0.000	0.000	0.000
217	A	251	VAL	0	0.035	-0.021	34.853	-0.008	-0.008	0.000	0.000	0.000
218	A	252	GLU	-1	-0.978	-0.974	37.668	-0.118	-0.118	0.000	0.000	0.000
219	A	253	ASN	0	-0.003	0.010	38.275	-0.007	-0.007	0.000	0.000	0.000
220	A	254	PRO	0	0.014	-0.002	38.813	0.007	0.007	0.000	0.000	0.000
221	A	255	GLU	-1	-0.855	-0.913	40.573	-0.083	-0.083	0.000	0.000	0.000
222	A	256	HIS	1	0.780	0.864	42.448	0.081	0.081	0.000	0.000	0.000
223	A	257	VAL	0	0.029	0.024	36.554	0.002	0.002	0.000	0.000	0.000
224	A	258	LEU	0	0.041	0.030	35.235	0.002	0.002	0.000	0.000	0.000
225	A	259	ARG	1	0.891	0.933	38.208	0.086	0.086	0.000	0.000	0.000
226	A	260	ILE	0	0.037	-0.010	39.341	-0.005	-0.005	0.000	0.000	0.000
227	A	261	GLY	0	0.010	0.027	40.331	-0.002	-0.002	0.000	0.000	0.000
228	A	262	MET	0	-0.052	-0.022	35.524	-0.003	-0.003	0.000	0.000	0.000
229	A	263	THR	0	0.060	0.039	32.575	-0.005	-0.005	0.000	0.000	0.000
230	A	264	THR	0	-0.059	-0.022	30.088	-0.004	-0.004	0.000	0.000	0.000
231	A	265	GLU	-1	-0.840	-0.923	25.543	-0.182	-0.182	0.000	0.000	0.000
232	A	266	ASN	0	0.041	0.005	26.139	-0.009	-0.009	0.000	0.000	0.000
233	A	267	ASN	0	0.021	0.003	21.820	0.002	0.002	0.000	0.000	0.000
234	A	268	ILE	0	-0.012	0.004	23.906	-0.001	-0.001	0.000	0.000	0.000
235	A	269	LYS	1	0.911	0.968	21.127	0.485	0.485	0.000	0.000	0.000
236	A	270	ILE	0	-0.038	-0.012	23.468	0.017	0.017	0.000	0.000	0.000
237	A	271	ALA	0	-0.062	-0.046	21.568	0.017	0.017	0.000	0.000	0.000
238	A	272	ASP	-1	-0.786	-0.910	20.850	-0.558	-0.558	0.000	0.000	0.000
239	A	273	VAL	0	-0.078	-0.016	20.076	0.060	0.060	0.000	0.000	0.000
240	A	274	GLN	0	0.034	0.024	19.175	-0.097	-0.097	0.000	0.000	0.000
241	A	275	ASN	0	-0.044	-0.033	18.731	-0.008	-0.008	0.000	0.000	0.000
242	A	276	VAL	0	-0.021	-0.007	17.953	0.078	0.078	0.000	0.000	0.000
243	A	277	LEU	0	-0.044	-0.029	15.013	-0.077	-0.077	0.000	0.000	0.000
244	A	278	PHE	0	0.013	0.022	9.092	0.025	0.025	0.000	0.000	0.000
245	A	279	ILE	0	0.020	0.018	9.811	-0.106	-0.106	0.000	0.000	0.000
246	A	280	PRO	0	0.009	0.003	5.455	0.150	0.150	0.000	0.000	0.000
247	A	281	ASN	0	0.023	-0.003	7.430	0.457	0.457	0.000	0.000	0.000
248	A	282	LEU	0	-0.038	-0.024	8.971	0.155	0.155	0.000	0.000	0.000
249	A	283	ALA	0	0.047	0.049	11.489	0.095	0.095	0.000	0.000	0.000
250	A	284	VAL	0	-0.017	-0.001	14.268	0.025	0.025	0.000	0.000	0.000
251	A	285	GLN	0	-0.014	-0.007	16.467	0.054	0.054	0.000	0.000	0.000
252	A	308	GLU	-1	-0.874	-0.940	19.463	-0.226	-0.226	0.000	0.000	0.000
253	A	309	ILE	0	-0.192	-0.072	18.508	0.023	0.023	0.000	0.000	0.000
254	A	310	GLY	0	0.024	0.002	18.763	-0.033	-0.033	0.000	0.000	0.000
255	A	311	VAL	0	-0.073	-0.047	19.107	0.034	0.034	0.000	0.000	0.000
256	A	312	GLN	0	0.054	-0.016	15.531	-0.060	-0.060	0.000	0.000	0.000
257	A	313	ASN	0	-0.036	0.045	14.432	-0.057	-0.057	0.000	0.000	0.000
258	A	314	ASP	-1	-0.892	-0.958	13.518	-0.719	-0.719	0.000	0.000	0.000
259	A	315	PHE	0	0.000	-0.014	11.645	0.189	0.189	0.000	0.000	0.000
260	A	316	GLN	0	-0.011	-0.043	8.815	-0.084	-0.084	0.000	0.000	0.000
261	A	317	THR	0	0.034	0.029	10.880	-0.004	-0.004	0.000	0.000	0.000
262	A	318	GLU	-1	-0.819	-0.891	13.011	-0.748	-0.748	0.000	0.000	0.000
263	A	319	VAL	0	0.024	0.004	14.450	0.079	0.079	0.000	0.000	0.000
264	A	320	LYS	1	0.888	0.943	17.063	0.413	0.413	0.000	0.000	0.000
265	A	321	SER	0	-0.025	0.000	20.740	0.009	0.009	0.000	0.000	0.000
266	A	322	GLY	0	-0.017	-0.002	21.451	0.000	0.000	0.000	0.000	0.000
267	A	323	LEU	0	0.050	-0.011	17.035	0.000	0.000	0.000	0.000	0.000
268	A	324	THR	0	-0.059	-0.034	18.790	-0.007	-0.007	0.000	0.000	0.000
269	A	325	GLU	-1	-0.905	-0.960	14.751	-0.436	-0.436	0.000	0.000	0.000
270	A	326	GLY	0	-0.030	-0.014	14.045	0.057	0.057	0.000	0.000	0.000
271	A	327	GLU	-1	-0.906	-0.939	12.958	0.081	0.081	0.000	0.000	0.000
272	A	328	LYS	1	0.881	0.947	10.683	0.028	0.028	0.000	0.000	0.000
273	A	329	VAL	0	0.083	0.035	5.220	-0.055	-0.055	0.000	0.000	0.000
274	A	330	VAL	0	-0.016	-0.010	7.507	-0.083	-0.083	0.000	0.000	0.000
275	A	331	ILE	0	-0.033	-0.018	6.728	-0.129	-0.129	0.000	0.000	0.000
276	A	332	SER	0	-0.021	0.009	9.461	-0.049	-0.049	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:34:THR)