FMO DATABASE

FMODB ID: 3JM1L

Calculation Name: 3EXR-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EXR

Chain ID: B

ChEMBL ID:

UniProt ID: Q93DA8

Base Structure: X-ray

Registration Date: 2023-09-23

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	218
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2499411.07955
FMO2-HF: Nuclear repulsion	2416983.038301
FMO2-HF: Total energy	-82428.04125
FMO2-MP2: Total energy	-82668.447727

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(B:4:GLN)

Summations of interaction energy for fragment #1(B:4: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.
-45.013	-38.856	11.99	-8.601	-9.545	-0.016

Interaction energy analysis for fragmet #1(B:4:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.006

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	B	6	PRO	0	0.048	0.031	2.580	-8.895	-5.296	1.424	-2.315	-2.708	-0.012
4	B	7	ASN	0	-0.054	-0.024	3.120	-1.950	-0.671	0.084	-0.455	-0.908	-0.003
5	B	8	LEU	0	-0.038	-0.008	4.798	1.002	1.092	-0.001	-0.007	-0.082	0.000
6	B	9	GLN	0	-0.002	-0.028	6.864	-1.040	-1.040	0.000	0.000	0.000	0.000
7	B	10	VAL	0	-0.037	-0.022	9.435	0.357	0.357	0.000	0.000	0.000	0.000
8	B	11	ALA	0	0.056	0.038	12.762	-0.053	-0.053	0.000	0.000	0.000	0.000
9	B	12	LEU	0	-0.063	-0.038	15.978	0.122	0.122	0.000	0.000	0.000	0.000
10	B	13	ASP	-1	-0.897	-0.958	18.840	-0.521	-0.521	0.000	0.000	0.000	0.000
11	B	14	HIS	0	0.003	-0.001	19.838	0.024	0.024	0.000	0.000	0.000	0.000
12	B	15	SER	0	0.045	0.018	24.259	-0.004	-0.004	0.000	0.000	0.000	0.000
13	B	16	ASN	0	-0.035	-0.027	26.685	0.022	0.022	0.000	0.000	0.000	0.000
14	B	17	LEU	0	0.113	0.062	24.515	-0.009	-0.009	0.000	0.000	0.000	0.000
15	B	18	LYS	1	1.003	0.997	24.493	0.143	0.143	0.000	0.000	0.000	0.000
16	B	19	GLY	0	-0.012	0.012	24.715	0.009	0.009	0.000	0.000	0.000	0.000
17	B	20	ALA	0	0.072	0.037	20.811	0.001	0.001	0.000	0.000	0.000	0.000
18	B	21	ILE	0	0.019	0.012	19.798	-0.030	-0.030	0.000	0.000	0.000	0.000
19	B	22	THR	0	-0.034	-0.034	20.222	0.006	0.006	0.000	0.000	0.000	0.000
20	B	23	ALA	0	-0.017	-0.001	19.008	0.022	0.022	0.000	0.000	0.000	0.000
21	B	24	ALA	0	0.049	0.037	15.919	0.001	0.001	0.000	0.000	0.000	0.000
22	B	25	VAL	0	0.002	-0.009	15.613	-0.011	-0.011	0.000	0.000	0.000	0.000
23	B	26	SER	0	-0.106	-0.061	17.240	0.052	0.052	0.000	0.000	0.000	0.000
24	B	27	VAL	0	0.007	-0.019	13.160	0.080	0.080	0.000	0.000	0.000	0.000
25	B	28	GLY	0	0.041	0.032	11.997	0.001	0.001	0.000	0.000	0.000	0.000
26	B	29	ASN	0	0.026	-0.007	10.468	-0.272	-0.272	0.000	0.000	0.000	0.000
27	B	30	GLU	-1	-0.848	-0.883	9.622	0.570	0.570	0.000	0.000	0.000	0.000
28	B	31	VAL	0	-0.034	0.001	7.292	0.345	0.345	0.000	0.000	0.000	0.000
29	B	32	ASP	-1	-0.757	-0.845	1.911	-14.094	-15.133	6.835	-2.938	-2.858	-0.045
30	B	33	VAL	0	-0.011	-0.006	4.932	0.040	0.086	-0.001	-0.003	-0.042	0.000
31	B	34	ILE	0	-0.014	-0.007	8.133	0.510	0.510	0.000	0.000	0.000	0.000
32	B	35	GLU	-1	-0.836	-0.911	11.881	-1.217	-1.217	0.000	0.000	0.000	0.000
33	B	36	ALA	0	0.015	0.001	14.757	0.135	0.135	0.000	0.000	0.000	0.000
34	B	37	GLY	0	0.071	0.033	18.492	-0.018	-0.018	0.000	0.000	0.000	0.000
35	B	38	THR	0	-0.010	-0.034	20.108	0.056	0.056	0.000	0.000	0.000	0.000
36	B	39	VAL	0	-0.038	-0.019	23.278	0.039	0.039	0.000	0.000	0.000	0.000
37	B	40	CYS	0	-0.054	-0.004	22.531	0.036	0.036	0.000	0.000	0.000	0.000
38	B	41	LEU	0	0.020	0.003	20.600	0.031	0.031	0.000	0.000	0.000	0.000
39	B	42	LEU	0	-0.026	-0.019	24.706	0.025	0.025	0.000	0.000	0.000	0.000
40	B	43	GLN	0	-0.088	-0.036	27.635	0.032	0.032	0.000	0.000	0.000	0.000
41	B	44	VAL	0	-0.079	-0.045	24.827	0.026	0.026	0.000	0.000	0.000	0.000
42	B	45	GLY	0	0.015	0.030	27.255	0.009	0.009	0.000	0.000	0.000	0.000
43	B	46	SER	0	-0.007	-0.020	23.502	-0.007	-0.007	0.000	0.000	0.000	0.000
44	B	47	GLU	-1	-0.835	-0.893	23.084	-0.340	-0.340	0.000	0.000	0.000	0.000
45	B	48	LEU	0	-0.003	-0.006	20.392	0.001	0.001	0.000	0.000	0.000	0.000
46	B	49	VAL	0	-0.005	-0.008	17.660	-0.024	-0.024	0.000	0.000	0.000	0.000
47	B	50	GLU	-1	-0.798	-0.877	18.718	-0.439	-0.439	0.000	0.000	0.000	0.000
48	B	51	VAL	0	-0.043	-0.023	20.775	0.011	0.011	0.000	0.000	0.000	0.000
49	B	52	LEU	0	-0.022	-0.020	16.081	0.019	0.019	0.000	0.000	0.000	0.000
50	B	53	ARG	1	0.790	0.864	12.075	1.169	1.169	0.000	0.000	0.000	0.000
51	B	54	SER	0	-0.046	-0.025	17.165	0.029	0.029	0.000	0.000	0.000	0.000
52	B	55	LEU	0	-0.092	-0.039	17.583	0.057	0.057	0.000	0.000	0.000	0.000
53	B	56	PHE	0	-0.016	-0.013	12.442	0.053	0.053	0.000	0.000	0.000	0.000
54	B	57	PRO	0	0.045	0.024	13.494	-0.167	-0.167	0.000	0.000	0.000	0.000
55	B	58	ASP	-1	-0.938	-0.970	11.013	-0.688	-0.688	0.000	0.000	0.000	0.000
56	B	59	LYS	1	0.799	0.910	7.482	0.909	0.909	0.000	0.000	0.000	0.000
57	B	60	ILE	0	0.013	0.021	5.438	0.283	0.283	0.000	0.000	0.000	0.000
58	B	61	ILE	0	-0.017	-0.005	9.017	0.163	0.163	0.000	0.000	0.000	0.000
59	B	62	VAL	0	0.008	0.008	11.828	0.034	0.034	0.000	0.000	0.000	0.000
60	B	63	ALA	0	0.029	0.010	14.368	0.130	0.130	0.000	0.000	0.000	0.000
61	B	64	ASP	-1	-0.729	-0.834	17.867	-0.707	-0.707	0.000	0.000	0.000	0.000
62	B	65	THR	0	-0.017	-0.022	19.273	0.096	0.096	0.000	0.000	0.000	0.000
63	B	66	LYS	1	0.781	0.893	20.772	0.689	0.689	0.000	0.000	0.000	0.000
64	B	67	CYS	0	-0.038	0.016	23.390	0.047	0.047	0.000	0.000	0.000	0.000
65	B	68	ALA	0	0.053	0.010	25.294	-0.021	-0.021	0.000	0.000	0.000	0.000
66	B	69	ASP	-1	-0.843	-0.925	28.171	-0.308	-0.308	0.000	0.000	0.000	0.000
67	B	70	ALA	0	-0.035	-0.033	29.075	-0.020	-0.020	0.000	0.000	0.000	0.000
68	B	71	GLY	0	0.043	-0.002	26.345	-0.009	-0.009	0.000	0.000	0.000	0.000
69	B	72	GLY	0	0.007	0.010	25.581	-0.030	-0.030	0.000	0.000	0.000	0.000
70	B	73	THR	0	0.001	-0.009	26.447	-0.016	-0.016	0.000	0.000	0.000	0.000
71	B	74	VAL	0	-0.006	-0.003	24.352	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	75	ALA	0	0.063	0.029	22.012	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	76	LYS	1	0.878	0.926	22.439	0.358	0.358	0.000	0.000	0.000	0.000
74	B	77	ASN	0	-0.024	-0.020	24.287	0.002	0.002	0.000	0.000	0.000	0.000
75	B	78	ASN	0	-0.045	-0.044	20.434	0.007	0.007	0.000	0.000	0.000	0.000
76	B	79	ALA	0	0.035	0.020	19.419	-0.038	-0.038	0.000	0.000	0.000	0.000
77	B	80	VAL	0	-0.012	-0.011	20.396	-0.008	-0.008	0.000	0.000	0.000	0.000
78	B	81	ARG	1	0.722	0.851	21.533	0.410	0.410	0.000	0.000	0.000	0.000
79	B	82	GLY	0	0.049	0.029	18.411	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	83	ALA	0	-0.023	-0.006	16.005	-0.114	-0.114	0.000	0.000	0.000	0.000
81	B	84	ASP	-1	-0.761	-0.840	11.452	-1.590	-1.590	0.000	0.000	0.000	0.000
82	B	85	TRP	0	0.006	0.002	7.003	-0.091	-0.091	0.000	0.000	0.000	0.000
83	B	86	MET	0	-0.001	0.015	14.346	0.115	0.115	0.000	0.000	0.000	0.000
84	B	87	THR	0	-0.003	-0.013	16.977	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	88	CYS	0	-0.029	-0.011	18.960	0.069	0.069	0.000	0.000	0.000	0.000
86	B	89	ILE	0	-0.004	0.009	21.801	-0.038	-0.038	0.000	0.000	0.000	0.000
87	B	90	CYS	0	0.013	0.009	23.723	0.012	0.012	0.000	0.000	0.000	0.000
88	B	91	SER	0	-0.018	-0.002	24.903	0.010	0.010	0.000	0.000	0.000	0.000
89	B	92	ALA	0	-0.005	0.009	25.727	0.032	0.032	0.000	0.000	0.000	0.000
90	B	93	THR	0	0.022	0.021	27.705	-0.014	-0.014	0.000	0.000	0.000	0.000
91	B	94	ILE	0	0.073	0.028	26.326	-0.018	-0.018	0.000	0.000	0.000	0.000
92	B	95	PRO	0	-0.026	-0.027	27.658	-0.021	-0.021	0.000	0.000	0.000	0.000
93	B	96	THR	0	0.004	0.015	26.949	-0.004	-0.004	0.000	0.000	0.000	0.000
94	B	97	MET	0	0.027	0.015	23.486	-0.033	-0.033	0.000	0.000	0.000	0.000
95	B	98	LYS	1	0.900	0.976	23.635	0.375	0.375	0.000	0.000	0.000	0.000
96	B	99	ALA	0	-0.032	-0.014	25.153	-0.009	-0.009	0.000	0.000	0.000	0.000
97	B	100	ALA	0	0.002	0.003	22.873	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	101	ARG	1	0.838	0.888	19.313	0.631	0.631	0.000	0.000	0.000	0.000
99	B	102	LYS	1	0.871	0.926	21.260	0.472	0.472	0.000	0.000	0.000	0.000
100	B	103	ALA	0	-0.031	-0.007	23.877	0.016	0.016	0.000	0.000	0.000	0.000
101	B	104	ILE	0	-0.034	-0.001	17.015	0.020	0.020	0.000	0.000	0.000	0.000
102	B	105	GLU	-1	-0.779	-0.880	19.401	-0.641	-0.641	0.000	0.000	0.000	0.000
103	B	106	ASP	-1	-0.889	-0.928	20.454	-0.383	-0.383	0.000	0.000	0.000	0.000
104	B	107	ILE	0	-0.070	-0.026	20.717	0.039	0.039	0.000	0.000	0.000	0.000
105	B	108	ASN	0	-0.044	-0.031	14.445	0.003	0.003	0.000	0.000	0.000	0.000
106	B	109	PRO	0	0.031	0.011	16.913	-0.097	-0.097	0.000	0.000	0.000	0.000
107	B	110	ASP	-1	-0.933	-0.954	13.837	-0.660	-0.660	0.000	0.000	0.000	0.000
108	B	111	LYS	1	0.819	0.882	9.998	1.352	1.352	0.000	0.000	0.000	0.000
109	B	112	GLY	0	0.013	0.021	12.724	-0.171	-0.171	0.000	0.000	0.000	0.000
110	B	113	GLU	-1	-0.812	-0.854	11.716	-1.885	-1.885	0.000	0.000	0.000	0.000
111	B	114	ILE	0	-0.033	-0.026	15.592	0.051	0.051	0.000	0.000	0.000	0.000
112	B	115	GLN	0	-0.014	-0.022	11.581	0.104	0.104	0.000	0.000	0.000	0.000
113	B	116	VAL	0	0.015	-0.001	16.521	0.096	0.096	0.000	0.000	0.000	0.000
114	B	117	GLU	-1	-0.725	-0.859	18.863	-0.745	-0.745	0.000	0.000	0.000	0.000
115	B	118	LEU	0	-0.059	-0.014	19.559	0.080	0.080	0.000	0.000	0.000	0.000
116	B	119	TYR	0	-0.099	-0.097	21.541	0.043	0.043	0.000	0.000	0.000	0.000
117	B	120	GLY	0	0.017	0.003	25.701	0.008	0.008	0.000	0.000	0.000	0.000
118	B	121	ASP	-1	-0.928	-0.957	28.064	-0.305	-0.305	0.000	0.000	0.000	0.000
119	B	122	TRP	0	-0.037	-0.012	22.403	-0.008	-0.008	0.000	0.000	0.000	0.000
120	B	123	THR	0	-0.045	-0.063	27.536	0.007	0.007	0.000	0.000	0.000	0.000
121	B	124	TYR	0	0.035	-0.012	21.681	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	125	ASP	-1	-0.837	-0.886	25.173	-0.343	-0.343	0.000	0.000	0.000	0.000
123	B	126	GLN	0	0.011	0.006	26.675	-0.029	-0.029	0.000	0.000	0.000	0.000
124	B	127	ALA	0	0.030	0.011	21.504	-0.026	-0.026	0.000	0.000	0.000	0.000
125	B	128	GLN	0	-0.019	-0.022	22.065	-0.052	-0.052	0.000	0.000	0.000	0.000
126	B	129	GLN	0	-0.010	-0.010	23.681	-0.014	-0.014	0.000	0.000	0.000	0.000
127	B	130	TRP	0	-0.001	-0.005	21.092	-0.019	-0.019	0.000	0.000	0.000	0.000
128	B	131	LEU	0	0.042	0.038	17.427	-0.037	-0.037	0.000	0.000	0.000	0.000
129	B	132	ASP	-1	-0.866	-0.913	20.644	-0.429	-0.429	0.000	0.000	0.000	0.000
130	B	133	ALA	0	-0.086	-0.074	22.921	0.045	0.045	0.000	0.000	0.000	0.000
131	B	134	GLY	0	-0.024	-0.010	19.457	0.002	0.002	0.000	0.000	0.000	0.000
132	B	135	ILE	0	-0.060	-0.024	17.897	-0.081	-0.081	0.000	0.000	0.000	0.000
133	B	136	SER	0	0.064	0.036	14.392	-0.026	-0.026	0.000	0.000	0.000	0.000
134	B	137	GLN	0	0.008	0.011	10.317	-0.218	-0.218	0.000	0.000	0.000	0.000
135	B	138	ALA	0	-0.003	-0.002	14.530	0.183	0.183	0.000	0.000	0.000	0.000
136	B	139	ILE	0	-0.010	0.000	14.113	-0.153	-0.153	0.000	0.000	0.000	0.000
137	B	140	TYR	0	0.010	-0.014	16.621	0.130	0.130	0.000	0.000	0.000	0.000
138	B	141	HIS	1	0.808	0.887	17.878	0.617	0.617	0.000	0.000	0.000	0.000
139	B	142	GLN	0	0.001	0.022	20.476	0.040	0.040	0.000	0.000	0.000	0.000
140	B	143	SER	0	-0.045	-0.049	22.397	0.004	0.004	0.000	0.000	0.000	0.000
141	B	144	ARG	1	0.900	0.940	24.001	0.354	0.354	0.000	0.000	0.000	0.000
142	B	145	ASP	-1	-0.892	-0.955	28.314	-0.154	-0.154	0.000	0.000	0.000	0.000
143	B	146	ALA	0	0.060	0.058	31.559	0.007	0.007	0.000	0.000	0.000	0.000
144	B	147	LEU	0	-0.040	-0.021	27.084	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	148	LEU	0	0.006	-0.007	31.279	0.013	0.013	0.000	0.000	0.000	0.000
146	B	149	ALA	0	-0.031	-0.016	33.010	-0.007	-0.007	0.000	0.000	0.000	0.000
147	B	150	GLY	0	0.027	0.009	29.149	-0.015	-0.015	0.000	0.000	0.000	0.000
148	B	151	GLU	-1	-0.846	-0.905	26.150	-0.069	-0.069	0.000	0.000	0.000	0.000
149	B	152	THR	0	-0.043	-0.036	22.354	-0.035	-0.035	0.000	0.000	0.000	0.000
150	B	153	TRP	0	-0.046	-0.042	18.377	-0.011	-0.011	0.000	0.000	0.000	0.000
151	B	154	GLY	0	0.053	0.041	22.310	0.007	0.007	0.000	0.000	0.000	0.000
152	B	155	GLU	-1	-0.750	-0.887	22.704	-0.291	-0.291	0.000	0.000	0.000	0.000
153	B	156	LYS	1	0.802	0.900	24.769	0.162	0.162	0.000	0.000	0.000	0.000
154	B	157	ASP	-1	-0.762	-0.837	21.764	-0.371	-0.371	0.000	0.000	0.000	0.000
155	B	158	LEU	0	0.070	0.042	18.075	-0.067	-0.067	0.000	0.000	0.000	0.000
156	B	159	ASN	0	-0.047	-0.046	19.806	-0.056	-0.056	0.000	0.000	0.000	0.000
157	B	160	LYS	1	0.835	0.938	21.575	0.343	0.343	0.000	0.000	0.000	0.000
158	B	161	VAL	0	0.025	0.005	15.339	-0.042	-0.042	0.000	0.000	0.000	0.000
159	B	162	LYS	1	0.839	0.921	16.762	0.236	0.236	0.000	0.000	0.000	0.000
160	B	163	LYS	1	1.009	1.016	17.444	0.323	0.323	0.000	0.000	0.000	0.000
161	B	164	LEU	0	-0.054	-0.029	17.190	0.005	0.005	0.000	0.000	0.000	0.000
162	B	165	ILE	0	0.026	0.018	12.312	-0.025	-0.025	0.000	0.000	0.000	0.000
163	B	166	GLU	-1	-0.963	-0.985	14.853	-0.468	-0.468	0.000	0.000	0.000	0.000
164	B	167	MET	0	-0.100	-0.044	17.291	0.046	0.046	0.000	0.000	0.000	0.000
165	B	168	GLY	0	0.018	0.019	14.306	0.031	0.031	0.000	0.000	0.000	0.000
166	B	169	PHE	0	-0.089	-0.046	13.804	-0.103	-0.103	0.000	0.000	0.000	0.000
167	B	170	ARG	1	0.799	0.852	8.502	2.122	2.122	0.000	0.000	0.000	0.000
168	B	171	VAL	0	-0.028	-0.014	11.115	0.005	0.005	0.000	0.000	0.000	0.000
169	B	172	SER	0	0.021	0.013	11.385	-0.318	-0.318	0.000	0.000	0.000	0.000
170	B	173	VAL	0	-0.031	-0.002	12.623	0.233	0.233	0.000	0.000	0.000	0.000
171	B	174	THR	0	0.012	-0.013	14.202	0.010	0.010	0.000	0.000	0.000	0.000
172	B	175	GLY	0	0.027	0.013	16.817	0.046	0.046	0.000	0.000	0.000	0.000
173	B	176	GLY	0	0.046	0.016	19.073	-0.009	-0.009	0.000	0.000	0.000	0.000
174	B	177	LEU	0	-0.039	0.021	13.647	0.049	0.049	0.000	0.000	0.000	0.000
175	B	178	SER	0	-0.016	-0.024	16.946	0.018	0.018	0.000	0.000	0.000	0.000
176	B	179	VAL	0	0.068	0.019	15.003	0.002	0.002	0.000	0.000	0.000	0.000
177	B	180	ASP	-1	-0.909	-0.955	16.285	0.236	0.236	0.000	0.000	0.000	0.000
178	B	181	THR	0	0.002	-0.019	18.759	0.019	0.019	0.000	0.000	0.000	0.000
179	B	182	LEU	0	0.009	0.022	11.643	-0.054	-0.054	0.000	0.000	0.000	0.000
180	B	183	LYS	1	0.853	0.913	14.924	-0.356	-0.356	0.000	0.000	0.000	0.000
181	B	184	LEU	0	-0.055	-0.020	16.702	-0.017	-0.017	0.000	0.000	0.000	0.000
182	B	185	PHE	0	-0.016	-0.017	14.062	-0.087	-0.087	0.000	0.000	0.000	0.000
183	B	186	GLU	-1	-0.834	-0.916	14.336	0.295	0.295	0.000	0.000	0.000	0.000
184	B	187	GLY	0	-0.011	0.000	13.576	-0.016	-0.016	0.000	0.000	0.000	0.000
185	B	188	VAL	0	-0.052	-0.027	13.530	-0.082	-0.082	0.000	0.000	0.000	0.000
186	B	189	ASP	-1	-0.915	-0.946	7.642	-2.278	-2.278	0.000	0.000	0.000	0.000
187	B	190	VAL	0	-0.052	-0.028	10.132	-0.177	-0.177	0.000	0.000	0.000	0.000
188	B	191	PHE	0	0.042	0.027	5.497	-0.431	-0.431	0.000	0.000	0.000	0.000
189	B	192	THR	0	-0.021	-0.013	6.469	-1.257	-1.257	0.000	0.000	0.000	0.000
190	B	193	PHE	0	0.043	0.017	8.755	0.393	0.393	0.000	0.000	0.000	0.000
191	B	194	ILE	0	0.007	0.006	10.214	-0.041	-0.041	0.000	0.000	0.000	0.000
192	B	195	ALA	0	0.025	0.029	12.283	0.189	0.189	0.000	0.000	0.000	0.000
193	B	196	GLY	0	0.092	0.024	14.192	-0.105	-0.105	0.000	0.000	0.000	0.000
194	B	197	ARG	1	0.825	0.875	16.785	0.281	0.281	0.000	0.000	0.000	0.000
195	B	198	GLY	0	-0.008	0.000	19.165	0.034	0.034	0.000	0.000	0.000	0.000
196	B	199	ILE	0	0.007	0.005	12.847	0.065	0.065	0.000	0.000	0.000	0.000
197	B	200	THR	0	0.038	0.002	16.671	0.028	0.028	0.000	0.000	0.000	0.000
198	B	201	GLU	-1	-0.876	-0.889	18.566	-0.176	-0.176	0.000	0.000	0.000	0.000
199	B	202	ALA	0	-0.006	0.019	19.454	0.027	0.027	0.000	0.000	0.000	0.000
200	B	203	LYS	1	0.950	0.951	21.479	-0.129	-0.129	0.000	0.000	0.000	0.000
201	B	204	ASN	0	-0.025	-0.016	19.375	0.009	0.009	0.000	0.000	0.000	0.000
202	B	205	PRO	0	0.032	0.039	18.099	0.049	0.049	0.000	0.000	0.000	0.000
203	B	206	ALA	0	0.073	0.040	14.746	0.009	0.009	0.000	0.000	0.000	0.000
204	B	207	GLY	0	-0.023	-0.007	14.287	0.095	0.095	0.000	0.000	0.000	0.000
205	B	208	ALA	0	-0.019	-0.016	15.446	0.092	0.092	0.000	0.000	0.000	0.000
206	B	209	ALA	0	0.011	0.003	11.486	0.044	0.044	0.000	0.000	0.000	0.000
207	B	210	ARG	1	0.842	0.890	10.602	-0.578	-0.578	0.000	0.000	0.000	0.000
208	B	211	ALA	0	0.033	0.013	11.176	0.294	0.294	0.000	0.000	0.000	0.000
209	B	212	PHE	0	-0.010	0.002	10.022	0.070	0.070	0.000	0.000	0.000	0.000
210	B	213	LYS	1	0.839	0.892	2.101	-15.791	-13.609	3.649	-2.883	-2.947	0.044
211	B	214	ASP	-1	-0.909	-0.947	7.805	2.846	2.846	0.000	0.000	0.000	0.000
212	B	215	GLU	-1	-0.747	-0.847	10.465	0.743	0.743	0.000	0.000	0.000	0.000
213	B	216	ILE	0	-0.019	-0.009	5.934	-0.061	-0.061	0.000	0.000	0.000	0.000
214	B	217	LYS	1	0.840	0.900	7.111	-3.310	-3.310	0.000	0.000	0.000	0.000
215	B	218	ARG	1	0.715	0.840	8.095	-0.879	-0.879	0.000	0.000	0.000	0.000
216	B	219	ILE	0	-0.060	-0.018	11.138	-0.129	-0.129	0.000	0.000	0.000	0.000
217	B	220	TRP	0	-0.022	-0.017	7.269	-0.146	-0.146	0.000	0.000	0.000	0.000
218	B	221	GLY	0	-0.049	-0.009	7.029	-0.185	-0.185	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:GLN)