FMO DATABASE

FMODB ID: R5JJ8

Calculation Name: 5IG9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IG9

Chain ID: A

ChEMBL ID:

UniProt ID: B2G3C8

Base Structure: X-ray

Registration Date: 2023-06-20

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4742706.605507
FMO2-HF: Nuclear repulsion	4613865.422129
FMO2-HF: Total energy	-128841.183378
FMO2-MP2: Total energy	-129217.587378

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:2:THR)

Summations of interaction energy for fragment #1(A:2: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.
-49.196	-43.831	30.463	-16.549	-19.284	-0.064

Interaction energy analysis for fragmet #1(A:2:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.042

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	0.011	0.005	3.021	-0.713	1.473	0.290	-0.991	-1.486	-0.003
4	A	5	ILE	0	0.010	0.004	4.404	0.764	0.826	-0.001	-0.010	-0.052	0.000
5	A	6	VAL	0	-0.015	0.000	7.477	0.142	0.142	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.049	0.028	10.466	0.208	0.208	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.048	-0.009	13.096	-0.029	-0.029	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.007	-0.057	15.632	0.052	0.052	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.881	0.943	16.975	0.267	0.267	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.768	-0.869	15.863	-0.433	-0.433	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.058	0.073	18.064	0.025	0.025	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.886	-0.973	17.377	-0.112	-0.112	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.015	-0.068	16.232	0.047	0.047	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.037	-0.007	11.145	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.046	-0.028	12.027	0.052	0.052	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.047	0.011	13.423	0.116	0.116	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.025	0.023	9.829	0.081	0.081	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.022	-0.012	8.044	0.114	0.114	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.962	0.995	9.122	-0.075	-0.075	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.049	0.040	11.807	0.167	0.167	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.030	-0.022	5.592	0.080	0.080	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.989	-1.002	7.605	1.799	1.799	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.065	-0.027	9.090	0.172	0.172	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.047	-0.009	9.673	-0.107	-0.107	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.017	0.006	9.551	0.093	0.093	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.885	0.940	2.693	-15.929	-13.921	0.930	-1.240	-1.699	0.018
27	A	28	LYS	1	0.988	0.999	2.318	-19.803	-16.663	2.434	-2.103	-3.472	0.016
28	A	29	ALA	0	0.032	-0.003	2.637	-3.282	-0.598	1.410	-2.013	-2.082	-0.021
29	A	30	PHE	0	0.024	0.025	2.923	-0.266	0.405	0.309	0.067	-1.048	-0.002
30	A	31	ARG	1	0.860	0.912	4.337	-0.094	-0.059	0.000	-0.004	-0.031	0.000
31	A	32	PHE	0	0.022	0.001	7.727	0.045	0.045	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.797	-0.883	9.411	-0.558	-0.558	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.003	-0.044	13.130	0.065	0.065	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.767	-0.842	14.951	-0.466	-0.466	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.740	0.834	13.421	0.562	0.562	0.000	0.000	0.000	0.000
36	A	37	PHE	0	0.007	0.047	15.354	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.019	-0.021	17.370	0.023	0.023	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.036	-0.032	19.413	0.010	0.010	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.889	-0.946	17.559	-0.325	-0.325	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.043	-0.016	12.157	-0.010	-0.010	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.930	0.958	14.128	0.523	0.523	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.006	0.001	12.488	-0.153	-0.153	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.913	-0.934	13.459	-0.688	-0.688	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.011	-0.027	13.094	-0.212	-0.212	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.011	0.005	14.997	0.197	0.197	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.028	0.008	16.256	-0.077	-0.077	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.008	-0.007	18.864	0.079	0.079	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.015	-0.001	18.735	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.028	-0.010	18.469	0.063	0.063	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.954	0.976	15.709	0.534	0.534	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.033	0.017	12.103	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.006	0.002	11.794	0.076	0.076	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.021	-0.008	9.557	-0.352	-0.352	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.006	0.007	7.526	0.274	0.274	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.026	-0.028	8.841	-0.064	-0.064	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.839	-0.887	10.522	-0.565	-0.565	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.037	0.019	12.006	0.088	0.088	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.955	-0.979	12.390	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.001	0.013	7.624	0.183	0.183	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.942	0.959	7.690	0.511	0.511	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.009	0.004	2.804	-0.883	-0.169	0.509	-0.214	-1.009	-0.001
62	A	63	GLU	-1	-0.868	-0.943	5.427	-0.860	-0.860	0.000	0.000	0.000	0.000
63	A	64	LEU	0	-0.004	-0.018	5.095	-1.664	-1.602	-0.001	0.000	-0.061	0.000
64	A	65	LYS	1	0.901	0.962	6.717	0.707	0.707	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.970	-0.987	3.055	-3.852	-2.290	0.043	-0.717	-0.888	-0.003
66	A	67	VAL	0	-0.028	0.008	1.693	-7.935	-16.030	19.298	-7.190	-4.012	-0.053
67	A	68	SER	0	-0.029	-0.013	2.070	0.370	0.548	5.233	-2.229	-3.182	-0.015
68	A	69	ALA	0	-0.004	-0.004	3.370	2.497	2.655	0.009	0.095	-0.262	0.000
69	A	70	VAL	0	-0.003	0.012	5.610	-1.662	-1.662	0.000	0.000	0.000	0.000
70	A	71	TRP	0	0.033	0.011	7.999	0.594	0.594	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.026	-0.017	9.972	0.004	0.004	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.876	0.937	12.319	0.617	0.617	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.716	0.837	13.934	0.578	0.578	0.000	0.000	0.000	0.000
74	A	75	MET	0	0.003	0.005	14.820	-0.090	-0.090	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.892	0.946	17.120	0.503	0.503	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.051	-0.004	15.363	0.051	0.051	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.099	0.064	19.055	0.044	0.044	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.013	-0.017	20.912	0.042	0.042	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.892	0.960	20.116	0.348	0.348	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.015	0.005	23.104	0.013	0.013	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.003	-0.010	25.277	0.015	0.015	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.845	-0.922	28.517	-0.207	-0.207	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.048	-0.012	31.291	0.005	0.005	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.074	-0.024	27.607	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.829	-0.929	32.626	-0.203	-0.203	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.025	0.015	33.104	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.018	0.002	33.280	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.006	-0.010	31.435	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.880	0.936	26.333	0.278	0.278	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.889	-0.948	28.108	-0.321	-0.321	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.041	-0.020	28.486	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.020	0.009	25.356	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	94	LEU	0	0.012	0.024	23.870	-0.050	-0.050	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.918	0.961	23.333	0.350	0.350	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.885	-0.938	23.213	-0.522	-0.522	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.025	0.003	19.760	-0.068	-0.068	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.951	0.973	19.000	0.448	0.448	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.049	-0.034	19.301	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.012	-0.005	18.421	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.014	-0.011	13.268	-0.115	-0.115	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.804	0.879	14.611	0.546	0.546	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.025	0.024	16.482	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.005	0.009	9.922	-0.056	-0.056	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.023	-0.022	11.225	-0.177	-0.177	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.031	-0.020	12.733	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.031	-0.017	14.283	0.127	0.127	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.055	-0.005	8.001	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.003	0.015	9.970	0.099	0.099	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.027	0.011	7.477	-0.468	-0.468	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.001	0.004	7.676	0.299	0.299	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.043	-0.031	8.713	-0.438	-0.438	0.000	0.000	0.000	0.000
112	A	113	LEU	0	0.001	0.032	11.404	0.230	0.230	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.727	-0.887	13.346	-0.632	-0.632	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.009	-0.025	14.889	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.056	0.028	15.416	0.104	0.104	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.019	-0.004	18.024	0.080	0.080	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.923	0.969	19.281	0.547	0.547	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.049	0.026	18.108	0.056	0.056	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.845	-0.911	21.140	-0.541	-0.541	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.054	-0.023	23.468	0.034	0.034	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.052	0.024	24.050	0.036	0.036	0.000	0.000	0.000	0.000
122	A	123	ASN	0	0.002	0.014	22.709	0.039	0.039	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.042	0.000	26.541	0.035	0.035	0.000	0.000	0.000	0.000
124	A	125	LYS	1	1.011	0.993	29.588	0.255	0.255	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.016	0.013	31.945	0.008	0.008	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.015	-0.006	30.077	0.012	0.012	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.037	-0.039	27.740	0.028	0.028	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.030	0.021	31.970	0.011	0.011	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.017	-0.002	35.497	0.004	0.004	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.019	0.006	30.885	0.011	0.011	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.051	0.023	33.257	0.009	0.009	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.960	0.984	34.470	0.124	0.124	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.088	-0.050	36.258	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.019	0.011	31.489	0.006	0.006	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.020	-0.001	36.055	0.008	0.008	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.027	-0.007	33.290	0.008	0.008	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.007	-0.006	37.902	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.013	0.004	37.137	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.034	0.028	38.537	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.041	0.033	41.270	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.046	-0.032	38.581	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	143	LEU	0	0.002	0.009	41.915	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.039	-0.030	38.138	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.004	0.014	41.410	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.059	0.015	44.163	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	ASN	0	0.003	0.005	45.793	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.069	0.014	49.271	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.908	-0.944	51.385	-0.083	-0.083	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.003	-0.004	49.335	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.007	0.003	46.940	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.891	0.953	49.547	0.084	0.084	0.000	0.000	0.000	0.000
152	A	153	GLN	0	0.023	0.005	52.753	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.013	-0.006	45.041	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.003	-0.020	50.043	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.045	-0.019	50.872	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.946	-0.962	50.174	-0.084	-0.084	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.053	-0.024	47.836	0.002	0.002	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.945	-0.966	50.958	-0.063	-0.063	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.080	-0.035	53.542	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.039	-0.026	48.154	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.036	0.038	48.951	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.006	-0.012	45.757	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.027	-0.011	40.749	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	THR	0	0.012	-0.004	41.539	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.988	0.989	34.235	0.176	0.176	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.041	0.026	34.992	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.042	-0.029	32.865	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.036	-0.013	30.498	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.001	-0.007	25.247	0.025	0.025	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.041	-0.027	29.469	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.059	0.030	31.253	0.007	0.007	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.025	-0.005	33.419	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.016	0.007	30.554	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.020	0.020	37.152	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.920	-0.971	40.942	-0.104	-0.104	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.854	0.923	41.974	0.102	0.102	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.045	-0.042	38.639	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.866	-0.919	36.940	-0.125	-0.125	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.981	-0.972	31.573	-0.185	-0.185	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.038	-0.016	35.694	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.039	0.005	32.648	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.026	-0.003	35.818	0.010	0.010	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.027	0.010	33.259	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.022	-0.015	36.243	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.025	-0.005	38.411	0.008	0.008	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.005	-0.015	42.066	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.003	0.026	45.414	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.023	-0.016	47.638	0.005	0.005	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.998	0.971	51.209	0.059	0.059	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.950	-0.967	53.501	-0.074	-0.074	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.813	-0.917	48.653	-0.094	-0.094	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.104	-0.064	50.484	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.954	-0.966	52.788	-0.072	-0.072	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.013	0.012	51.707	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.016	-0.012	48.992	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.916	-0.956	50.259	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.001	-0.014	48.008	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.003	0.003	44.993	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.081	-0.029	45.793	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.043	-0.023	45.004	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.038	-0.027	39.913	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.013	0.015	39.743	0.007	0.007	0.000	0.000	0.000	0.000
203	A	204	MET	0	0.011	0.011	39.973	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.051	-0.034	37.624	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.024	0.008	39.999	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.045	-0.037	37.131	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.843	-0.922	42.362	-0.085	-0.085	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.064	-0.024	43.221	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.028	0.015	42.039	0.005	0.005	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.017	-0.010	43.667	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.919	0.972	39.404	0.083	0.083	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.015	-0.025	43.286	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.023	-0.017	38.718	0.004	0.004	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.943	-0.966	35.415	-0.097	-0.097	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.012	-0.021	33.391	0.008	0.008	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.849	0.925	24.777	0.166	0.166	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.018	-0.012	27.459	0.013	0.013	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.015	-0.002	21.875	-0.031	-0.031	0.000	0.000	0.000	0.000
219	A	220	ILE	0	0.003	0.002	21.996	0.031	0.031	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.003	-0.011	16.858	-0.056	-0.056	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.013	-0.014	18.576	0.048	0.048	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.984	-0.994	19.043	-0.100	-0.100	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.037	-0.001	20.840	0.026	0.026	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.001	-0.012	23.048	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.017	0.000	21.249	0.025	0.025	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.038	0.016	26.412	-0.028	-0.028	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.004	0.004	29.634	0.017	0.017	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.013	0.013	31.527	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.025	0.014	35.102	0.010	0.010	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.054	0.038	37.129	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.021	0.001	39.359	0.002	0.002	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.036	-0.009	41.274	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	GLN	0	0.010	0.013	45.008	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.009	-0.008	46.994	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.859	-0.937	47.106	-0.027	-0.027	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.010	-0.003	49.233	0.002	0.002	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.015	-0.010	49.615	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.035	-0.014	49.374	0.003	0.003	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.028	0.004	51.869	0.001	0.001	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.849	-0.954	54.499	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	TRP	0	-0.039	-0.009	57.536	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.875	0.940	60.332	0.003	0.003	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.888	0.944	55.181	0.003	0.003	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.770	-0.869	51.443	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.002	-0.007	51.463	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.805	0.894	43.647	0.031	0.031	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.005	0.002	47.649	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.062	-0.018	44.533	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.019	-0.005	38.747	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	251	GLN	0	0.020	-0.008	39.827	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	GLN	0	-0.013	-0.016	34.997	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	253	TRP	0	0.012	0.008	31.995	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.065	-0.029	33.744	0.013	0.013	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.024	0.000	31.618	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.016	-0.034	32.697	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.872	-0.921	33.061	0.006	0.006	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.032	-0.023	31.355	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.029	0.016	34.998	0.006	0.006	0.000	0.000	0.000	0.000
259	A	260	LYS	1	1.055	1.015	34.233	0.015	0.015	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.076	-0.043	34.290	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.065	0.035	33.593	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.890	-0.942	30.500	-0.048	-0.048	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.896	0.943	29.989	0.073	0.073	0.000	0.000	0.000	0.000
264	A	265	GLN	0	-0.075	-0.053	30.996	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.024	0.012	28.721	-0.017	-0.017	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.038	0.028	24.824	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.954	-0.978	26.539	-0.141	-0.141	0.000	0.000	0.000	0.000
268	A	269	LEU	0	-0.018	-0.001	28.525	-0.017	-0.017	0.000	0.000	0.000	0.000
269	A	270	MET	0	-0.013	-0.004	21.833	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.962	0.980	23.736	0.126	0.126	0.000	0.000	0.000	0.000
271	A	272	TYR	0	-0.065	-0.022	24.874	-0.022	-0.022	0.000	0.000	0.000	0.000
272	A	273	PHE	0	-0.008	-0.014	24.417	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.067	-0.025	21.498	-0.045	-0.045	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.082	-0.036	19.411	-0.065	-0.065	0.000	0.000	0.000	0.000
275	A	276	ASN	0	0.018	-0.009	15.973	0.110	0.110	0.000	0.000	0.000	0.000
276	A	277	TYR	0	-0.026	-0.046	17.309	0.055	0.055	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.001	0.000	19.136	-0.028	-0.028	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.036	0.001	22.484	0.034	0.034	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.003	-0.017	24.682	-0.013	-0.013	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.829	-0.890	28.267	-0.151	-0.151	0.000	0.000	0.000	0.000
281	A	282	MET	0	-0.035	-0.035	31.411	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	ILE	0	0.011	0.015	34.718	0.004	0.004	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.004	0.009	38.118	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	285	THR	0	0.013	-0.001	40.865	0.002	0.002	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.027	-0.006	44.505	0.003	0.003	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.903	-0.923	47.173	-0.047	-0.047	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.967	-0.981	43.686	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.919	0.966	43.470	0.062	0.062	0.000	0.000	0.000	0.000
289	A	290	TYR	0	0.048	0.029	37.408	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.034	-0.016	38.613	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	292	PHE	0	-0.024	-0.028	30.648	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	293	LEU	0	-0.018	-0.013	33.961	0.001	0.001	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.932	-0.976	28.903	-0.233	-0.233	0.000	0.000	0.000	0.000
294	A	295	ILE	0	0.005	0.021	24.649	0.009	0.009	0.000	0.000	0.000	0.000
295	A	296	ASN	0	0.033	0.003	23.751	-0.046	-0.046	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.027	0.001	20.975	0.002	0.002	0.000	0.000	0.000	0.000
297	A	298	VAL	0	0.017	0.026	17.655	-0.044	-0.044	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.015	0.014	19.848	0.012	0.012	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.841	-0.885	20.704	-0.302	-0.302	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.068	0.026	16.366	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.081	0.035	20.346	0.029	0.029	0.000	0.000	0.000	0.000
302	A	303	TRP	0	-0.010	-0.002	21.884	0.033	0.033	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.023	0.013	24.770	0.013	0.013	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.798	-0.856	19.799	0.058	0.058	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.032	-0.030	21.416	0.026	0.026	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.032	-0.005	24.847	0.012	0.012	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.032	0.026	27.986	0.001	0.001	0.000	0.000	0.000	0.000
308	A	309	PRO	0	-0.011	-0.032	28.933	-0.014	-0.014	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.039	-0.033	26.448	0.011	0.011	0.000	0.000	0.000	0.000
310	A	311	PHE	0	0.002	-0.022	24.154	0.017	0.017	0.000	0.000	0.000	0.000
311	A	312	PRO	0	0.004	0.021	20.769	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	313	ILE	0	0.024	0.000	18.624	0.008	0.008	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.069	-0.060	15.562	-0.006	-0.006	0.000	0.000	0.000	0.000
314	A	315	GLN	0	-0.011	-0.007	14.554	0.003	0.003	0.000	0.000	0.000	0.000
315	A	316	ALA	0	0.057	0.032	14.854	0.038	0.038	0.000	0.000	0.000	0.000
316	A	317	ILE	0	-0.039	-0.024	12.503	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	318	ALA	0	0.003	-0.010	10.528	-0.123	-0.123	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.857	-0.929	10.212	0.451	0.451	0.000	0.000	0.000	0.000
319	A	320	ILE	0	0.004	0.007	11.554	0.038	0.038	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.050	-0.021	8.060	-0.221	-0.221	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.066	-0.040	6.237	-0.253	-0.253	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.050	-0.030	7.735	0.413	0.413	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.077	-0.019	8.427	-0.133	-0.133	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.014	-0.006	10.546	-0.036	-0.036	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:THR)