FMO DATABASE

FMODB ID: LJ8G9

Calculation Name: 3VJJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VJJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q913E4

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	OptAll
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	277
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3906923.84365
FMO2-HF: Nuclear repulsion	3795099.573369
FMO2-HF: Total energy	-111824.27028
FMO2-MP2: Total energy	-112153.410493

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:25:GLN)

Summations of interaction energy for fragment #1(A:25:GLN)

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.
-34.778	-27.785	12.324	-8.295	-11.02	-0.062

Interaction energy analysis for fragmet #1(A:25:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.041 / q_NPA : -0.033

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	27	ARG	1	0.798	0.894	3.306	-0.468	3.079	0.407	-1.982	-1.971	-0.001
4	A	28	ARG	1	0.718	0.834	2.157	8.758	8.457	3.465	-1.054	-2.110	-0.004
5	A	29	THR	0	0.029	0.037	5.900	-0.620	-0.620	0.000	0.000	0.000	0.000
6	A	30	PHE	0	0.036	0.017	8.676	-0.157	-0.157	0.000	0.000	0.000	0.000
7	A	31	GLY	0	0.009	0.003	9.767	0.349	0.349	0.000	0.000	0.000	0.000
8	A	32	SER	0	-0.107	-0.052	7.857	0.251	0.251	0.000	0.000	0.000	0.000
9	A	33	TYR	0	0.001	0.001	7.292	-0.511	-0.511	0.000	0.000	0.000	0.000
10	A	34	LYS	1	0.887	0.933	3.105	-4.395	-3.644	0.024	-0.293	-0.482	0.002
11	A	35	ILE	0	-0.023	-0.001	8.024	-0.105	-0.105	0.000	0.000	0.000	0.000
12	A	36	GLU	-1	-0.912	-0.949	8.995	3.520	3.520	0.000	0.000	0.000	0.000
13	A	37	GLU	-1	-0.780	-0.867	11.881	0.544	0.544	0.000	0.000	0.000	0.000
14	A	38	LEU	0	-0.004	0.000	15.419	0.118	0.118	0.000	0.000	0.000	0.000
15	A	39	THR	0	0.007	-0.004	17.639	-0.106	-0.106	0.000	0.000	0.000	0.000
16	A	40	ILE	0	-0.052	-0.025	21.201	0.019	0.019	0.000	0.000	0.000	0.000
17	A	41	LYS	1	0.942	0.964	23.873	-0.396	-0.396	0.000	0.000	0.000	0.000
18	A	63	THR	0	0.021	0.026	24.337	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	64	LYS	1	0.916	0.931	20.490	-0.707	-0.707	0.000	0.000	0.000	0.000
20	A	65	LYS	1	0.890	0.939	19.362	-0.541	-0.541	0.000	0.000	0.000	0.000
21	A	66	ILE	0	0.064	0.025	15.985	0.079	0.079	0.000	0.000	0.000	0.000
22	A	67	PRO	0	-0.002	0.010	12.197	-0.151	-0.151	0.000	0.000	0.000	0.000
23	A	68	LEU	0	0.031	0.037	11.243	0.207	0.207	0.000	0.000	0.000	0.000
24	A	69	LEU	0	-0.044	-0.028	8.123	-0.325	-0.325	0.000	0.000	0.000	0.000
25	A	70	ASP	-1	-0.763	-0.865	4.366	-1.801	-1.661	-0.001	-0.033	-0.106	0.000
26	A	71	ASP	-1	-0.736	-0.888	7.548	-0.363	-0.363	0.000	0.000	0.000	0.000
27	A	72	GLY	0	0.048	0.047	6.403	-0.089	-0.089	0.000	0.000	0.000	0.000
28	A	73	ILE	0	-0.020	0.003	7.125	-0.606	-0.606	0.000	0.000	0.000	0.000
29	A	74	PHE	0	0.024	0.009	7.868	0.002	0.002	0.000	0.000	0.000	0.000
30	A	75	GLU	-1	-0.717	-0.813	1.990	-34.689	-34.015	7.939	-4.155	-4.458	-0.059
31	A	76	LEU	0	-0.011	0.006	6.253	0.111	0.111	0.000	0.000	0.000	0.000
32	A	77	LEU	0	-0.009	-0.022	8.778	0.296	0.296	0.000	0.000	0.000	0.000
33	A	78	ASN	0	-0.052	-0.027	8.652	0.444	0.444	0.000	0.000	0.000	0.000
34	A	79	TYR	0	0.025	-0.015	3.303	0.842	1.418	0.008	-0.209	-0.375	0.000
35	A	80	LEU	0	-0.025	0.012	9.828	0.298	0.298	0.000	0.000	0.000	0.000
36	A	81	ILE	0	0.029	0.026	13.222	0.169	0.169	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.869	-0.932	10.111	-1.714	-1.714	0.000	0.000	0.000	0.000
38	A	83	GLY	0	-0.007	0.007	13.438	0.097	0.097	0.000	0.000	0.000	0.000
39	A	84	THR	0	-0.124	-0.060	9.695	-0.136	-0.136	0.000	0.000	0.000	0.000
40	A	85	ASN	0	-0.008	-0.010	12.645	0.072	0.072	0.000	0.000	0.000	0.000
41	A	86	PHE	0	0.002	-0.016	11.252	-0.311	-0.311	0.000	0.000	0.000	0.000
42	A	87	ASP	-1	-0.865	-0.930	10.717	-1.842	-1.842	0.000	0.000	0.000	0.000
43	A	88	LYS	1	0.882	0.950	9.757	1.332	1.332	0.000	0.000	0.000	0.000
44	A	89	THR	0	0.003	0.010	6.556	-0.459	-0.459	0.000	0.000	0.000	0.000
45	A	90	CYS	0	-0.031	-0.024	2.460	1.647	2.774	0.483	-0.481	-1.129	0.000
46	A	91	TYR	0	0.050	0.010	4.820	1.206	1.301	-0.001	-0.006	-0.088	0.000
47	A	92	CYS	0	-0.002	0.033	7.870	0.921	0.921	0.000	0.000	0.000	0.000
48	A	93	GLY	0	0.062	0.027	10.290	0.130	0.130	0.000	0.000	0.000	0.000
49	A	94	PHE	0	0.009	-0.003	8.447	0.240	0.240	0.000	0.000	0.000	0.000
50	A	95	ASN	0	-0.047	-0.040	13.817	0.013	0.013	0.000	0.000	0.000	0.000
51	A	96	TYR	0	-0.028	-0.019	10.839	0.114	0.114	0.000	0.000	0.000	0.000
52	A	97	SER	0	0.056	0.022	17.682	0.019	0.019	0.000	0.000	0.000	0.000
53	A	98	HIS	0	0.011	0.028	19.245	0.039	0.039	0.000	0.000	0.000	0.000
54	A	99	LEU	0	-0.037	-0.021	15.239	0.037	0.037	0.000	0.000	0.000	0.000
55	A	100	PRO	0	0.047	0.007	19.003	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	101	ASN	0	-0.023	-0.019	20.699	0.022	0.022	0.000	0.000	0.000	0.000
57	A	102	LEU	0	0.046	0.024	13.008	0.004	0.004	0.000	0.000	0.000	0.000
58	A	103	GLU	-1	-0.905	-0.944	15.662	-1.215	-1.215	0.000	0.000	0.000	0.000
59	A	104	ARG	1	0.894	0.928	16.703	0.595	0.595	0.000	0.000	0.000	0.000
60	A	105	ASP	-1	-0.806	-0.878	18.614	-0.719	-0.719	0.000	0.000	0.000	0.000
61	A	106	PHE	0	0.005	-0.005	10.208	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	107	ASN	0	0.072	0.031	15.766	-0.176	-0.176	0.000	0.000	0.000	0.000
63	A	108	VAL	0	0.027	0.022	17.429	0.019	0.019	0.000	0.000	0.000	0.000
64	A	109	ALA	0	-0.014	-0.010	16.752	0.039	0.039	0.000	0.000	0.000	0.000
65	A	110	SER	0	-0.025	-0.047	14.140	0.057	0.057	0.000	0.000	0.000	0.000
66	A	111	ILE	0	-0.005	0.004	16.444	0.031	0.031	0.000	0.000	0.000	0.000
67	A	112	TYR	0	0.064	0.048	19.887	0.032	0.032	0.000	0.000	0.000	0.000
68	A	113	VAL	0	-0.061	-0.035	16.425	0.058	0.058	0.000	0.000	0.000	0.000
69	A	114	ARG	1	0.826	0.896	16.783	0.836	0.836	0.000	0.000	0.000	0.000
70	A	115	GLU	-1	-0.880	-0.953	19.252	-0.527	-0.527	0.000	0.000	0.000	0.000
71	A	116	ASN	0	-0.066	-0.035	21.716	0.072	0.072	0.000	0.000	0.000	0.000
72	A	117	PHE	0	0.038	0.000	19.526	0.040	0.040	0.000	0.000	0.000	0.000
73	A	118	GLU	-1	-0.821	-0.888	21.206	-0.569	-0.569	0.000	0.000	0.000	0.000
74	A	119	LEU	0	0.017	0.024	23.692	0.047	0.047	0.000	0.000	0.000	0.000
75	A	120	CYS	0	-0.104	-0.054	24.195	0.044	0.044	0.000	0.000	0.000	0.000
76	A	121	THR	0	-0.065	-0.057	22.833	0.031	0.031	0.000	0.000	0.000	0.000
77	A	122	GLU	-1	-0.924	-0.952	26.021	-0.295	-0.295	0.000	0.000	0.000	0.000
78	A	123	ASN	0	-0.088	-0.040	28.615	0.025	0.025	0.000	0.000	0.000	0.000
79	A	124	LEU	0	-0.045	-0.027	27.419	0.029	0.029	0.000	0.000	0.000	0.000
80	A	125	ASP	-1	-0.835	-0.899	29.128	-0.151	-0.151	0.000	0.000	0.000	0.000
81	A	126	LEU	0	0.070	0.033	24.885	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	127	LYS	1	0.731	0.839	25.255	0.138	0.138	0.000	0.000	0.000	0.000
83	A	128	ASP	-1	-0.905	-0.933	20.949	-0.216	-0.216	0.000	0.000	0.000	0.000
84	A	164	GLU	-1	-0.897	-0.943	15.619	-0.585	-0.585	0.000	0.000	0.000	0.000
85	A	165	LYS	1	0.820	0.892	14.633	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	166	GLU	-1	-0.769	-0.873	8.730	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	167	GLU	-1	-0.925	-0.947	13.291	0.126	0.126	0.000	0.000	0.000	0.000
88	A	168	ASN	0	0.067	0.038	13.630	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	169	SER	0	-0.049	-0.028	16.267	0.082	0.082	0.000	0.000	0.000	0.000
90	A	170	LYS	1	0.861	0.923	16.424	0.702	0.702	0.000	0.000	0.000	0.000
91	A	171	PRO	0	0.007	0.009	19.922	0.031	0.031	0.000	0.000	0.000	0.000
92	A	172	VAL	0	-0.064	-0.004	22.183	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	173	THR	0	0.012	-0.016	24.628	0.044	0.044	0.000	0.000	0.000	0.000
94	A	174	PRO	0	0.026	0.011	24.701	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	175	LYN	0	0.019	0.039	16.273	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	176	VAL	0	0.041	0.032	20.475	-0.075	-0.075	0.000	0.000	0.000	0.000
97	A	177	VAL	0	-0.034	-0.023	17.378	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	178	THR	0	-0.028	-0.040	19.437	0.015	0.015	0.000	0.000	0.000	0.000
99	A	179	PRO	0	0.021	0.024	17.306	0.043	0.043	0.000	0.000	0.000	0.000
100	A	180	LYS	1	0.768	0.857	18.948	0.165	0.165	0.000	0.000	0.000	0.000
101	A	181	GLU	-1	-0.734	-0.858	19.880	-0.280	-0.280	0.000	0.000	0.000	0.000
102	A	182	GLU	-1	-0.772	-0.889	19.025	-0.094	-0.094	0.000	0.000	0.000	0.000
103	A	183	LYS	1	0.780	0.878	21.975	0.098	0.098	0.000	0.000	0.000	0.000
104	A	184	LYS	1	0.832	0.924	23.993	0.243	0.243	0.000	0.000	0.000	0.000
105	A	185	THR	0	-0.042	-0.023	24.329	0.021	0.021	0.000	0.000	0.000	0.000
106	A	186	VAL	0	0.050	0.046	21.511	0.014	0.014	0.000	0.000	0.000	0.000
107	A	187	GLU	-1	-0.893	-0.937	22.852	-0.297	-0.297	0.000	0.000	0.000	0.000
108	A	188	MET	0	0.030	0.042	19.560	0.001	0.001	0.000	0.000	0.000	0.000
109	A	189	SER	0	-0.014	-0.034	22.199	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	190	LEU	0	0.031	0.024	17.699	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	191	LEU	0	-0.032	-0.001	21.427	0.043	0.043	0.000	0.000	0.000	0.000
112	A	192	PRO	0	0.071	0.045	24.870	0.034	0.034	0.000	0.000	0.000	0.000
113	A	193	ILE	0	0.030	0.027	27.828	0.035	0.035	0.000	0.000	0.000	0.000
114	A	194	LEU	0	-0.102	-0.050	25.418	0.020	0.020	0.000	0.000	0.000	0.000
115	A	195	ASN	0	-0.098	-0.075	29.328	0.029	0.029	0.000	0.000	0.000	0.000
116	A	196	ARG	1	0.938	0.950	31.369	0.224	0.224	0.000	0.000	0.000	0.000
117	A	197	GLU	-1	-0.885	-0.914	32.324	-0.209	-0.209	0.000	0.000	0.000	0.000
118	A	198	SER	0	0.001	0.006	31.468	0.009	0.009	0.000	0.000	0.000	0.000
119	A	199	GLU	-1	-0.839	-0.881	33.709	-0.224	-0.224	0.000	0.000	0.000	0.000
120	A	200	GLU	-1	-0.941	-0.994	34.113	-0.259	-0.259	0.000	0.000	0.000	0.000
121	A	201	SER	0	-0.027	0.004	31.448	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	202	LEU	0	-0.034	-0.016	31.423	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	203	SER	0	-0.038	-0.044	31.113	0.001	0.001	0.000	0.000	0.000	0.000
124	A	204	SER	0	0.018	-0.028	31.293	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	205	GLU	-1	-0.815	-0.858	27.999	-0.390	-0.390	0.000	0.000	0.000	0.000
126	A	206	ILE	0	0.011	0.015	26.694	-0.052	-0.052	0.000	0.000	0.000	0.000
127	A	207	LEU	0	0.015	0.007	26.386	-0.032	-0.032	0.000	0.000	0.000	0.000
128	A	208	GLU	-1	-0.977	-0.985	25.416	-0.536	-0.536	0.000	0.000	0.000	0.000
129	A	209	GLY	0	0.062	0.015	22.837	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	210	GLU	-1	-0.861	-0.957	22.040	-0.490	-0.490	0.000	0.000	0.000	0.000
131	A	211	ALA	0	-0.030	-0.016	23.061	-0.026	-0.026	0.000	0.000	0.000	0.000
132	A	212	ALA	0	0.008	0.016	20.311	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	213	VAL	0	0.009	-0.005	17.768	-0.091	-0.091	0.000	0.000	0.000	0.000
134	A	214	VAL	0	-0.003	0.003	18.385	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	215	ASN	0	-0.063	-0.043	20.339	0.039	0.039	0.000	0.000	0.000	0.000
136	A	216	VAL	0	0.034	0.015	14.673	-0.024	-0.024	0.000	0.000	0.000	0.000
137	A	217	PHE	0	0.032	0.009	15.192	-0.080	-0.080	0.000	0.000	0.000	0.000
138	A	218	LYS	1	0.856	0.921	16.851	0.521	0.521	0.000	0.000	0.000	0.000
139	A	219	MET	0	-0.056	-0.009	16.066	0.003	0.003	0.000	0.000	0.000	0.000
140	A	220	TYR	0	-0.007	-0.004	7.701	-0.115	-0.115	0.000	0.000	0.000	0.000
141	A	221	ILE	0	-0.020	-0.002	13.949	0.054	0.054	0.000	0.000	0.000	0.000
142	A	222	LYS	1	0.888	0.930	16.534	0.536	0.536	0.000	0.000	0.000	0.000
143	A	223	GLY	0	0.018	0.005	13.706	0.080	0.080	0.000	0.000	0.000	0.000
144	A	224	PHE	0	-0.001	0.003	12.542	0.107	0.107	0.000	0.000	0.000	0.000
145	A	225	LEU	0	-0.042	-0.024	13.884	0.129	0.129	0.000	0.000	0.000	0.000
146	A	226	MET	0	-0.017	-0.005	16.625	0.083	0.083	0.000	0.000	0.000	0.000
147	A	227	TYR	0	-0.019	-0.008	9.414	0.057	0.057	0.000	0.000	0.000	0.000
148	A	228	LEU	0	0.011	0.004	14.691	0.110	0.110	0.000	0.000	0.000	0.000
149	A	229	GLY	0	-0.040	-0.012	16.459	0.074	0.074	0.000	0.000	0.000	0.000
150	A	230	GLU	-1	-0.916	-0.962	16.921	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	231	ASN	0	-0.101	-0.041	14.517	0.154	0.154	0.000	0.000	0.000	0.000
152	A	232	PRO	0	-0.022	-0.015	16.167	0.034	0.034	0.000	0.000	0.000	0.000
153	A	233	ASN	0	0.037	0.018	15.201	0.055	0.055	0.000	0.000	0.000	0.000
154	A	234	SER	0	0.016	0.006	18.113	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	235	TYR	0	-0.091	-0.082	17.513	-0.063	-0.063	0.000	0.000	0.000	0.000
156	A	236	ASP	-1	-0.717	-0.854	17.270	0.195	0.195	0.000	0.000	0.000	0.000
157	A	237	ARG	1	0.920	0.964	19.318	-0.277	-0.277	0.000	0.000	0.000	0.000
158	A	238	GLN	0	-0.102	-0.052	20.664	-0.014	-0.014	0.000	0.000	0.000	0.000
159	A	239	LEU	0	-0.018	0.007	14.988	0.022	0.022	0.000	0.000	0.000	0.000
160	A	240	ASN	0	-0.003	-0.010	18.363	-0.045	-0.045	0.000	0.000	0.000	0.000
161	A	241	ILE	0	0.029	0.017	17.324	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	242	GLU	-1	-0.812	-0.882	18.474	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	243	LYS	1	0.823	0.901	12.786	0.186	0.186	0.000	0.000	0.000	0.000
164	A	244	TYR	0	0.062	0.044	12.006	-0.167	-0.167	0.000	0.000	0.000	0.000
165	A	245	ARG	1	0.809	0.915	16.863	0.155	0.155	0.000	0.000	0.000	0.000
166	A	246	PRO	0	0.001	-0.007	18.444	0.002	0.002	0.000	0.000	0.000	0.000
167	A	247	LEU	0	0.043	0.024	14.075	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	248	LEU	0	-0.007	-0.001	18.724	0.017	0.017	0.000	0.000	0.000	0.000
169	A	249	ILE	0	0.012	0.005	21.597	0.024	0.024	0.000	0.000	0.000	0.000
170	A	250	SER	0	0.032	0.010	21.432	0.015	0.015	0.000	0.000	0.000	0.000
171	A	251	ILE	0	-0.046	-0.006	19.152	0.014	0.014	0.000	0.000	0.000	0.000
172	A	252	ILE	0	-0.041	-0.024	23.407	0.023	0.023	0.000	0.000	0.000	0.000
173	A	253	GLY	0	0.014	0.007	26.443	0.027	0.027	0.000	0.000	0.000	0.000
174	A	254	TYR	0	0.063	0.026	25.753	0.020	0.020	0.000	0.000	0.000	0.000
175	A	255	GLU	-1	-0.845	-0.921	26.441	-0.357	-0.357	0.000	0.000	0.000	0.000
176	A	256	HIS	0	0.006	0.006	29.046	0.011	0.011	0.000	0.000	0.000	0.000
177	A	257	LEU	0	-0.002	0.023	31.134	0.017	0.017	0.000	0.000	0.000	0.000
178	A	258	ILE	0	0.006	0.004	29.477	0.013	0.013	0.000	0.000	0.000	0.000
179	A	259	GLY	0	-0.013	-0.002	32.472	0.010	0.010	0.000	0.000	0.000	0.000
180	A	260	THR	0	-0.077	-0.065	34.258	0.016	0.016	0.000	0.000	0.000	0.000
181	A	261	ARG	1	0.802	0.870	35.886	0.241	0.241	0.000	0.000	0.000	0.000
182	A	262	VAL	0	0.009	0.004	34.787	0.001	0.001	0.000	0.000	0.000	0.000
183	A	263	PRO	0	-0.065	-0.005	33.530	0.013	0.013	0.000	0.000	0.000	0.000
184	A	264	ASN	0	0.031	-0.003	35.344	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	265	LYS	1	0.803	0.898	29.759	0.301	0.301	0.000	0.000	0.000	0.000
186	A	266	GLU	-1	-0.788	-0.866	33.855	-0.178	-0.178	0.000	0.000	0.000	0.000
187	A	267	VAL	0	0.012	0.008	29.591	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	268	ASN	0	0.013	0.003	26.518	0.026	0.026	0.000	0.000	0.000	0.000
189	A	269	HIS	0	0.068	0.024	28.140	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	270	ILE	0	0.024	0.029	24.026	0.010	0.010	0.000	0.000	0.000	0.000
191	A	271	PHE	0	0.024	-0.009	21.312	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	272	TYR	0	0.034	-0.003	24.663	0.004	0.004	0.000	0.000	0.000	0.000
193	A	273	GLN	0	0.025	0.016	27.614	0.009	0.009	0.000	0.000	0.000	0.000
194	A	274	LEU	0	0.000	-0.010	20.984	0.017	0.017	0.000	0.000	0.000	0.000
195	A	275	ALA	0	0.015	0.014	23.460	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	276	THR	0	-0.071	-0.021	24.918	0.017	0.017	0.000	0.000	0.000	0.000
197	A	277	PHE	0	-0.031	-0.017	26.644	0.019	0.019	0.000	0.000	0.000	0.000
198	A	278	ASP	-1	-0.763	-0.886	22.150	-0.141	-0.141	0.000	0.000	0.000	0.000
199	A	279	ASN	0	-0.010	-0.021	21.869	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	280	TYR	0	-0.004	-0.005	22.419	0.024	0.024	0.000	0.000	0.000	0.000
201	A	281	PRO	0	-0.001	0.009	21.532	-0.010	-0.010	0.000	0.000	0.000	0.000
202	A	282	PHE	0	0.028	0.007	14.047	-0.036	-0.036	0.000	0.000	0.000	0.000
203	A	283	ASP	-1	-0.834	-0.919	19.951	0.092	0.092	0.000	0.000	0.000	0.000
204	A	284	LEU	0	-0.017	-0.019	22.636	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	285	LEU	0	-0.006	-0.009	19.715	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	286	ARG	1	0.789	0.879	18.843	-0.104	-0.104	0.000	0.000	0.000	0.000
207	A	287	PHE	0	-0.042	-0.013	22.906	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	288	GLN	0	-0.046	-0.032	26.123	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	289	LEU	0	0.005	0.013	21.841	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	290	SER	0	-0.042	-0.012	25.906	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	291	SER	0	-0.026	-0.030	28.359	0.007	0.007	0.000	0.000	0.000	0.000
212	A	292	LEU	0	-0.010	0.021	26.159	0.012	0.012	0.000	0.000	0.000	0.000
213	A	293	ILE	0	-0.010	-0.004	30.623	-0.007	-0.007	0.000	0.000	0.000	0.000
214	A	294	SER	0	0.010	0.000	32.598	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	295	THR	0	0.013	-0.005	33.975	0.009	0.009	0.000	0.000	0.000	0.000
216	A	296	PRO	0	0.038	0.024	35.366	0.004	0.004	0.000	0.000	0.000	0.000
217	A	297	ALA	0	0.041	0.016	38.658	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	298	LEU	0	0.027	0.016	41.531	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	299	ILE	0	-0.009	-0.011	35.638	0.000	0.000	0.000	0.000	0.000	0.000
220	A	300	ARG	1	0.850	0.907	37.510	0.152	0.152	0.000	0.000	0.000	0.000
221	A	301	GLU	-1	-0.924	-0.958	39.285	-0.115	-0.115	0.000	0.000	0.000	0.000
222	A	302	LYS	1	0.750	0.851	39.613	0.100	0.100	0.000	0.000	0.000	0.000
223	A	303	ILE	0	-0.032	-0.008	35.062	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	304	ALA	0	0.010	0.013	37.947	-0.011	-0.011	0.000	0.000	0.000	0.000
225	A	305	LYS	1	0.937	0.969	40.593	0.098	0.098	0.000	0.000	0.000	0.000
226	A	306	GLU	-1	-0.805	-0.871	40.672	-0.102	-0.102	0.000	0.000	0.000	0.000
227	A	307	GLY	0	0.055	0.036	37.149	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	308	LEU	0	0.015	0.004	30.110	0.009	0.009	0.000	0.000	0.000	0.000
229	A	309	PHE	0	-0.023	-0.020	28.186	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	310	LYS	1	0.836	0.900	33.890	0.110	0.110	0.000	0.000	0.000	0.000
231	A	311	ILE	0	0.030	0.016	34.455	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	312	ILE	0	-0.003	0.000	35.969	0.010	0.010	0.000	0.000	0.000	0.000
233	A	313	THR	0	0.018	0.019	36.855	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	324	THR	0	-0.039	-0.026	32.333	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	325	VAL	0	0.040	0.013	29.712	0.000	0.000	0.000	0.000	0.000	0.000
236	A	326	LEU	0	-0.021	-0.006	31.232	0.002	0.002	0.000	0.000	0.000	0.000
237	A	327	PHE	0	0.054	0.018	28.914	-0.011	-0.011	0.000	0.000	0.000	0.000
238	A	328	ARG	1	0.772	0.865	31.283	0.153	0.153	0.000	0.000	0.000	0.000
239	A	329	GLY	0	-0.019	0.021	32.965	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	330	ILE	0	0.034	-0.001	30.992	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	331	ASN	0	0.031	0.011	32.696	0.000	0.000	0.000	0.000	0.000	0.000
242	A	332	GLY	0	0.024	0.010	34.986	0.010	0.010	0.000	0.000	0.000	0.000
243	A	333	SER	0	-0.073	-0.033	33.338	0.003	0.003	0.000	0.000	0.000	0.000
244	A	334	GLU	-1	-0.738	-0.850	34.465	-0.117	-0.117	0.000	0.000	0.000	0.000
245	A	335	SER	0	-0.012	-0.009	30.152	0.007	0.007	0.000	0.000	0.000	0.000
246	A	336	PHE	0	0.032	0.010	28.758	-0.017	-0.017	0.000	0.000	0.000	0.000
247	A	337	LEU	0	0.000	0.011	25.755	0.002	0.002	0.000	0.000	0.000	0.000
248	A	338	ASN	0	-0.053	-0.019	23.544	0.017	0.017	0.000	0.000	0.000	0.000
249	A	339	ILE	0	0.026	0.009	22.159	-0.020	-0.020	0.000	0.000	0.000	0.000
250	A	340	LYS	1	0.837	0.936	18.347	0.184	0.184	0.000	0.000	0.000	0.000
251	A	341	ARG	1	0.952	0.968	17.627	0.084	0.084	0.000	0.000	0.000	0.000
252	A	342	TYR	0	-0.076	-0.053	12.285	0.065	0.065	0.000	0.000	0.000	0.000
253	A	343	ARG	1	0.875	0.911	12.375	-0.069	-0.069	0.000	0.000	0.000	0.000
254	A	344	LYS	1	0.890	0.945	3.961	-0.941	-0.700	0.001	-0.075	-0.166	0.000
255	A	345	PHE	0	0.001	0.003	8.958	-0.180	-0.180	0.000	0.000	0.000	0.000
256	A	346	LYS	1	0.870	0.896	4.739	-0.551	-0.408	-0.001	-0.007	-0.135	0.000
257	A	347	THR	0	0.050	0.015	5.067	-0.757	-0.757	0.000	0.000	0.000	0.000
258	A	348	ARG	1	0.918	0.970	7.870	-1.947	-1.947	0.000	0.000	0.000	0.000
259	A	349	ILE	0	0.013	0.006	11.372	-0.202	-0.202	0.000	0.000	0.000	0.000
260	A	350	VAL	0	-0.024	0.006	8.252	-0.183	-0.183	0.000	0.000	0.000	0.000
261	A	351	GLY	0	0.041	0.027	11.299	-0.055	-0.055	0.000	0.000	0.000	0.000
262	A	352	ASN	0	-0.014	-0.034	11.922	0.254	0.254	0.000	0.000	0.000	0.000
263	A	353	VAL	0	0.003	-0.006	13.598	-0.119	-0.119	0.000	0.000	0.000	0.000
264	A	354	ASP	-1	-0.792	-0.865	12.791	0.783	0.783	0.000	0.000	0.000	0.000
265	A	355	CYS	0	-0.068	-0.062	15.658	-0.105	-0.105	0.000	0.000	0.000	0.000
266	A	356	VAL	0	-0.054	-0.006	18.293	-0.064	-0.064	0.000	0.000	0.000	0.000
267	A	357	ILE	0	0.025	-0.002	20.952	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	358	LYS	1	0.875	0.947	19.904	-0.536	-0.536	0.000	0.000	0.000	0.000
269	A	359	SER	0	-0.009	-0.005	25.434	-0.033	-0.033	0.000	0.000	0.000	0.000
270	A	360	ASP	-1	-0.845	-0.893	29.256	0.275	0.275	0.000	0.000	0.000	0.000
271	A	361	PHE	0	-0.005	-0.020	29.556	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	362	SER	0	-0.067	-0.045	34.360	-0.011	-0.011	0.000	0.000	0.000	0.000
273	A	363	SER	0	-0.003	-0.009	36.738	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	364	LEU	0	-0.055	-0.007	36.498	-0.012	-0.012	0.000	0.000	0.000	0.000
275	A	365	LYS	1	0.960	0.970	40.017	-0.150	-0.150	0.000	0.000	0.000	0.000
276	A	366	LEU	0	0.034	0.019	39.081	0.000	0.000	0.000	0.000	0.000	0.000
277	A	367	ASP	-1	-0.995	-0.990	43.581	0.161	0.161	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:25:GLN)