FMO DATABASE

FMODB ID: LJ8V9

Calculation Name: 3WRV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WRV

Chain ID: A

ChEMBL ID:

UniProt ID: A7M6E7

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1970591.901629
FMO2-HF: Nuclear repulsion	1898425.970707
FMO2-HF: Total energy	-72165.930922
FMO2-MP2: Total energy	-72374.835355

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:7:ASN)

Summations of interaction energy for fragment #1(A:7:ASN)

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.
-11.557	-7.1	5.565	-4.662	-5.36	-0.004

Interaction energy analysis for fragmet #1(A:7:ASN)

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 : -0.019

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	9	PRO	0	-0.001	0.012	3.252	-4.166	-2.109	0.053	-1.107	-1.003	0.001
4	A	10	ARG	1	0.914	0.954	4.381	5.723	5.908	-0.001	-0.007	-0.177	0.000
5	A	11	VAL	0	0.009	0.021	6.512	0.579	0.579	0.000	0.000	0.000	0.000
6	A	12	PHE	0	0.024	0.010	7.448	-0.059	-0.059	0.000	0.000	0.000	0.000
7	A	13	CYS	0	-0.035	-0.017	12.111	0.194	0.194	0.000	0.000	0.000	0.000
8	A	14	ILE	0	0.020	0.011	14.433	0.006	0.006	0.000	0.000	0.000	0.000
9	A	15	GLY	0	0.016	-0.014	17.369	0.090	0.090	0.000	0.000	0.000	0.000
10	A	16	THR	0	-0.044	-0.002	20.200	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	17	ALA	0	0.067	0.020	20.407	0.040	0.040	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.818	-0.885	22.478	-0.395	-0.395	0.000	0.000	0.000	0.000
13	A	19	THR	0	-0.078	-0.054	25.540	0.035	0.035	0.000	0.000	0.000	0.000
14	A	20	LYS	1	0.901	0.956	24.116	0.447	0.447	0.000	0.000	0.000	0.000
15	A	21	PHE	0	-0.012	0.008	20.336	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	22	ASP	-1	-0.894	-0.944	22.683	-0.464	-0.464	0.000	0.000	0.000	0.000
17	A	23	GLU	-1	-0.843	-0.949	24.619	-0.437	-0.437	0.000	0.000	0.000	0.000
18	A	24	LEU	0	0.031	0.012	18.260	-0.012	-0.012	0.000	0.000	0.000	0.000
19	A	25	ARG	1	0.993	1.049	19.563	0.494	0.494	0.000	0.000	0.000	0.000
20	A	26	PHE	0	-0.017	0.002	20.452	-0.021	-0.021	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.024	0.008	19.478	0.008	0.008	0.000	0.000	0.000	0.000
22	A	28	SER	0	0.000	-0.054	16.009	-0.043	-0.043	0.000	0.000	0.000	0.000
23	A	29	GLU	-1	-0.949	-0.979	17.106	-0.712	-0.712	0.000	0.000	0.000	0.000
24	A	30	HIS	0	-0.013	-0.018	19.199	0.025	0.025	0.000	0.000	0.000	0.000
25	A	31	VAL	0	-0.016	0.004	14.957	0.019	0.019	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.874	0.960	13.875	0.946	0.946	0.000	0.000	0.000	0.000
27	A	33	SER	0	-0.006	-0.010	15.687	0.004	0.004	0.000	0.000	0.000	0.000
28	A	34	SER	0	0.039	0.020	18.649	0.073	0.073	0.000	0.000	0.000	0.000
29	A	35	LEU	0	-0.001	-0.005	12.326	0.041	0.041	0.000	0.000	0.000	0.000
30	A	36	ASN	0	-0.127	-0.063	14.588	0.086	0.086	0.000	0.000	0.000	0.000
31	A	37	SER	0	-0.023	-0.025	16.621	0.064	0.064	0.000	0.000	0.000	0.000
32	A	38	PHE	0	-0.029	-0.018	18.928	0.045	0.045	0.000	0.000	0.000	0.000
33	A	39	SER	0	-0.072	-0.001	15.452	0.023	0.023	0.000	0.000	0.000	0.000
34	A	40	ASN	0	-0.005	0.011	17.448	0.072	0.072	0.000	0.000	0.000	0.000
35	A	41	LYS	1	0.992	0.990	13.234	0.016	0.016	0.000	0.000	0.000	0.000
36	A	42	SER	0	-0.066	-0.068	14.720	0.029	0.029	0.000	0.000	0.000	0.000
37	A	43	SER	0	-0.016	0.002	11.852	0.027	0.027	0.000	0.000	0.000	0.000
38	A	44	PHE	0	0.015	-0.009	6.826	0.006	0.006	0.000	0.000	0.000	0.000
39	A	45	LYS	1	0.903	0.979	8.076	0.336	0.336	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.073	0.050	7.932	-0.272	-0.272	0.000	0.000	0.000	0.000
41	A	47	GLY	0	-0.016	0.006	6.964	0.337	0.337	0.000	0.000	0.000	0.000
42	A	48	VAL	0	0.000	-0.015	8.005	-0.037	-0.037	0.000	0.000	0.000	0.000
43	A	49	THR	0	-0.058	-0.061	7.580	-0.200	-0.200	0.000	0.000	0.000	0.000
44	A	50	VAL	0	-0.033	-0.004	10.302	0.190	0.190	0.000	0.000	0.000	0.000
45	A	51	VAL	0	0.023	0.000	12.174	-0.115	-0.115	0.000	0.000	0.000	0.000
46	A	52	ASP	-1	-0.785	-0.875	14.350	-0.531	-0.531	0.000	0.000	0.000	0.000
47	A	53	VAL	0	0.024	-0.001	17.717	0.001	0.001	0.000	0.000	0.000	0.000
48	A	54	SER	0	-0.099	-0.072	19.923	0.074	0.074	0.000	0.000	0.000	0.000
49	A	55	THR	0	-0.007	-0.004	22.805	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	56	SER	0	-0.115	-0.109	25.452	0.036	0.036	0.000	0.000	0.000	0.000
51	A	57	TRP	0	0.035	0.003	26.421	-0.014	-0.014	0.000	0.000	0.000	0.000
52	A	58	LYS	1	0.895	0.966	26.629	0.374	0.374	0.000	0.000	0.000	0.000
53	A	59	GLU	-1	-0.889	-0.930	23.357	-0.395	-0.395	0.000	0.000	0.000	0.000
54	A	60	THR	0	-0.072	-0.049	20.028	0.012	0.012	0.000	0.000	0.000	0.000
55	A	61	ASN	0	0.030	0.003	18.616	-0.058	-0.058	0.000	0.000	0.000	0.000
56	A	62	SER	0	-0.021	-0.005	16.500	-0.074	-0.074	0.000	0.000	0.000	0.000
57	A	63	CYS	0	0.024	0.008	16.411	0.107	0.107	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.027	-0.011	16.757	-0.065	-0.065	0.000	0.000	0.000	0.000
59	A	65	ASP	-1	-0.866	-0.936	15.946	-0.802	-0.802	0.000	0.000	0.000	0.000
60	A	66	PHE	0	-0.058	-0.022	13.141	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	67	ASP	-1	-0.817	-0.883	6.935	-3.780	-3.780	0.000	0.000	0.000	0.000
62	A	68	PHE	0	-0.031	-0.023	10.244	0.182	0.182	0.000	0.000	0.000	0.000
63	A	69	VAL	0	0.026	0.021	9.788	-0.107	-0.107	0.000	0.000	0.000	0.000
64	A	70	PRO	0	0.018	0.017	12.285	0.139	0.139	0.000	0.000	0.000	0.000
65	A	71	SER	0	0.094	0.033	15.587	-0.029	-0.029	0.000	0.000	0.000	0.000
66	A	72	LYS	1	0.926	0.952	15.715	0.671	0.671	0.000	0.000	0.000	0.000
67	A	73	ASP	-1	-0.852	-0.936	11.829	-1.095	-1.095	0.000	0.000	0.000	0.000
68	A	74	VAL	0	-0.024	0.001	13.819	0.014	0.014	0.000	0.000	0.000	0.000
69	A	75	LEU	0	0.001	-0.013	15.037	0.071	0.071	0.000	0.000	0.000	0.000
70	A	76	SER	0	-0.073	-0.030	14.660	0.038	0.038	0.000	0.000	0.000	0.000
71	A	77	CYS	0	-0.087	-0.028	12.702	0.051	0.051	0.000	0.000	0.000	0.000
72	A	78	HIS	0	0.038	0.017	14.677	0.034	0.034	0.000	0.000	0.000	0.000
73	A	79	THR	0	-0.050	-0.017	18.022	0.026	0.026	0.000	0.000	0.000	0.000
74	A	80	LEU	0	-0.031	-0.026	21.147	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	81	GLY	0	0.064	0.033	24.368	0.026	0.026	0.000	0.000	0.000	0.000
76	A	82	GLU	-1	-0.946	-0.987	26.564	-0.109	-0.109	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.852	-0.931	24.450	-0.226	-0.226	0.000	0.000	0.000	0.000
78	A	84	THR	0	-0.005	-0.013	27.882	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	85	MET	0	-0.079	-0.035	30.115	0.008	0.008	0.000	0.000	0.000	0.000
80	A	86	GLY	0	-0.008	0.010	32.293	0.008	0.008	0.000	0.000	0.000	0.000
81	A	87	THR	0	-0.020	-0.019	33.728	0.000	0.000	0.000	0.000	0.000	0.000
82	A	88	PHE	0	-0.030	-0.011	30.707	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	89	ALA	0	0.014	0.011	35.752	0.008	0.008	0.000	0.000	0.000	0.000
84	A	90	ASP	-1	-0.871	-0.932	34.873	-0.203	-0.203	0.000	0.000	0.000	0.000
85	A	91	THR	0	0.025	-0.002	32.673	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	92	ARG	1	0.973	1.005	30.378	0.262	0.262	0.000	0.000	0.000	0.000
87	A	93	GLY	0	0.028	0.003	29.908	-0.021	-0.021	0.000	0.000	0.000	0.000
88	A	94	LEU	0	0.024	0.025	29.619	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	95	ALA	0	0.004	-0.002	26.856	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	96	ILE	0	-0.047	-0.029	25.437	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	97	ALA	0	0.020	0.016	25.358	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	98	ILE	0	0.021	0.009	22.970	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	99	MET	0	-0.037	0.010	19.934	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	100	SER	0	-0.066	-0.034	20.443	-0.038	-0.038	0.000	0.000	0.000	0.000
95	A	101	LYS	1	0.968	0.979	20.981	0.228	0.228	0.000	0.000	0.000	0.000
96	A	102	ALA	0	0.010	0.013	18.071	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	103	LEU	0	-0.034	-0.029	15.634	-0.067	-0.067	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.936	-0.974	15.924	-0.382	-0.382	0.000	0.000	0.000	0.000
99	A	105	THR	0	-0.004	0.005	14.892	0.001	0.001	0.000	0.000	0.000	0.000
100	A	106	PHE	0	0.045	0.023	9.640	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.037	-0.023	11.408	-0.144	-0.144	0.000	0.000	0.000	0.000
102	A	108	SER	0	-0.015	0.006	11.509	-0.044	-0.044	0.000	0.000	0.000	0.000
103	A	109	ILE	0	0.034	0.013	8.954	0.076	0.076	0.000	0.000	0.000	0.000
104	A	110	ALA	0	-0.006	0.001	7.488	0.135	0.135	0.000	0.000	0.000	0.000
105	A	111	ASN	0	-0.068	-0.072	7.521	-0.121	-0.121	0.000	0.000	0.000	0.000
106	A	112	ASP	-1	-0.916	-0.942	10.048	0.116	0.116	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-1.019	-1.002	5.128	1.977	2.099	-0.001	0.000	-0.121	0.000
108	A	114	GLN	0	-0.075	-0.050	5.524	-0.201	-0.201	0.000	0.000	0.000	0.000
109	A	115	ASN	0	0.003	0.017	2.039	-11.180	-9.129	5.515	-3.538	-4.028	-0.005
110	A	116	LEU	0	-0.067	-0.020	4.624	-0.363	-0.321	-0.001	-0.010	-0.031	0.000
111	A	117	ALA	0	-0.018	-0.019	8.057	0.381	0.381	0.000	0.000	0.000	0.000
112	A	118	GLY	0	0.013	-0.010	10.032	0.269	0.269	0.000	0.000	0.000	0.000
113	A	119	VAL	0	-0.050	-0.008	12.008	-0.204	-0.204	0.000	0.000	0.000	0.000
114	A	120	ILE	0	0.039	0.020	14.618	0.133	0.133	0.000	0.000	0.000	0.000
115	A	121	GLY	0	0.083	0.026	17.340	-0.074	-0.074	0.000	0.000	0.000	0.000
116	A	122	LEU	0	-0.052	0.002	20.066	0.065	0.065	0.000	0.000	0.000	0.000
117	A	123	GLY	0	0.021	-0.004	23.515	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	124	GLY	0	0.026	0.028	26.343	0.018	0.018	0.000	0.000	0.000	0.000
119	A	125	SER	0	0.035	0.027	29.189	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	126	GLY	0	0.023	0.009	29.565	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	127	GLY	0	0.057	0.021	25.405	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	128	THR	0	0.048	0.020	24.937	-0.028	-0.028	0.000	0.000	0.000	0.000
123	A	129	SER	0	-0.002	0.039	25.923	0.003	0.003	0.000	0.000	0.000	0.000
124	A	130	LEU	0	-0.004	0.015	21.248	0.005	0.005	0.000	0.000	0.000	0.000
125	A	131	LEU	0	0.012	-0.006	19.647	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	132	SER	0	-0.059	-0.064	21.190	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	133	SER	0	-0.070	-0.026	22.664	0.001	0.001	0.000	0.000	0.000	0.000
128	A	134	ALA	0	0.091	0.058	18.502	0.016	0.016	0.000	0.000	0.000	0.000
129	A	135	PHE	0	-0.023	-0.024	17.366	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.851	0.918	19.095	0.282	0.282	0.000	0.000	0.000	0.000
131	A	137	SER	0	-0.041	0.005	18.575	0.030	0.030	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.006	-0.002	13.961	0.004	0.004	0.000	0.000	0.000	0.000
133	A	139	PRO	0	0.010	0.006	15.704	0.032	0.032	0.000	0.000	0.000	0.000
134	A	140	ILE	0	-0.010	-0.001	18.255	-0.057	-0.057	0.000	0.000	0.000	0.000
135	A	141	GLY	0	-0.034	-0.018	18.882	0.026	0.026	0.000	0.000	0.000	0.000
136	A	142	ILE	0	-0.005	-0.002	13.304	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	143	PRO	0	-0.008	-0.009	14.519	0.051	0.051	0.000	0.000	0.000	0.000
138	A	144	LYS	1	0.837	0.921	15.954	0.385	0.385	0.000	0.000	0.000	0.000
139	A	145	VAL	0	0.009	0.005	18.461	0.075	0.075	0.000	0.000	0.000	0.000
140	A	146	ILE	0	0.036	0.005	20.439	-0.045	-0.045	0.000	0.000	0.000	0.000
141	A	147	ILE	0	-0.048	-0.020	22.832	0.050	0.050	0.000	0.000	0.000	0.000
142	A	148	SER	0	0.031	-0.017	25.388	0.003	0.003	0.000	0.000	0.000	0.000
143	A	149	THR	0	-0.028	-0.027	28.257	0.011	0.011	0.000	0.000	0.000	0.000
144	A	150	VAL	0	-0.017	-0.016	30.880	0.020	0.020	0.000	0.000	0.000	0.000
145	A	151	ALA	0	-0.023	-0.002	29.844	0.012	0.012	0.000	0.000	0.000	0.000
146	A	152	SER	0	-0.034	-0.002	31.541	0.013	0.013	0.000	0.000	0.000	0.000
147	A	153	GLY	0	0.034	-0.002	35.286	0.004	0.004	0.000	0.000	0.000	0.000
148	A	154	GLN	0	-0.010	0.010	36.054	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	155	THR	0	0.033	0.000	31.051	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	156	GLU	-1	-0.909	-0.940	31.252	-0.174	-0.174	0.000	0.000	0.000	0.000
151	A	157	SER	0	-0.036	-0.022	31.644	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	158	TYR	0	-0.002	-0.010	27.490	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	ILE	0	0.055	0.029	26.613	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	160	GLY	0	0.000	0.017	27.266	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	161	THR	0	-0.008	-0.009	27.415	0.014	0.014	0.000	0.000	0.000	0.000
156	A	162	SER	0	-0.069	-0.027	23.231	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	163	ASP	-1	-0.737	-0.867	21.031	-0.387	-0.387	0.000	0.000	0.000	0.000
158	A	164	LEU	0	-0.041	-0.017	21.630	-0.025	-0.025	0.000	0.000	0.000	0.000
159	A	165	VAL	0	-0.010	0.006	22.967	0.037	0.037	0.000	0.000	0.000	0.000
160	A	166	LEU	0	-0.005	-0.007	24.215	-0.031	-0.031	0.000	0.000	0.000	0.000
161	A	167	PHE	0	0.010	-0.008	24.446	0.019	0.019	0.000	0.000	0.000	0.000
162	A	168	PRO	0	0.037	0.015	27.610	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	169	SER	0	-0.019	-0.025	29.101	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	170	VAL	0	-0.016	-0.008	31.039	0.001	0.001	0.000	0.000	0.000	0.000
165	A	171	VAL	0	-0.030	-0.001	33.134	0.010	0.010	0.000	0.000	0.000	0.000
166	A	172	ASP	-1	-0.863	-0.934	34.879	-0.213	-0.213	0.000	0.000	0.000	0.000
167	A	173	ILE	0	-0.055	-0.016	34.963	0.008	0.008	0.000	0.000	0.000	0.000
168	A	174	CYS	0	0.023	0.027	31.633	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	175	GLY	0	0.002	-0.005	29.574	0.011	0.011	0.000	0.000	0.000	0.000
170	A	176	ILE	0	-0.012	-0.002	26.920	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	177	ASN	0	-0.027	-0.049	30.574	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	178	ASN	0	0.010	-0.008	33.034	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	179	VAL	0	0.093	0.043	33.599	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	180	SER	0	0.035	0.026	30.712	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	181	LYS	1	0.955	0.987	28.883	0.309	0.309	0.000	0.000	0.000	0.000
176	A	182	VAL	0	0.024	0.027	28.431	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	183	VAL	0	-0.001	0.007	28.593	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	184	LEU	0	-0.013	0.002	24.410	-0.027	-0.027	0.000	0.000	0.000	0.000
179	A	185	SER	0	-0.004	-0.009	24.239	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	186	ASN	0	-0.021	-0.003	24.327	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	187	ALA	0	-0.004	0.008	23.405	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	188	GLY	0	0.033	0.006	20.460	-0.039	-0.039	0.000	0.000	0.000	0.000
183	A	189	ALA	0	0.012	0.007	19.979	-0.054	-0.054	0.000	0.000	0.000	0.000
184	A	190	ALA	0	-0.017	-0.016	21.472	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	191	PHE	0	-0.030	-0.015	14.072	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	192	ALA	0	-0.002	-0.003	16.700	-0.049	-0.049	0.000	0.000	0.000	0.000
187	A	193	GLY	0	0.016	0.000	17.305	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	194	MET	0	-0.052	-0.016	18.442	0.033	0.033	0.000	0.000	0.000	0.000
189	A	195	VAL	0	-0.008	0.001	12.144	0.003	0.003	0.000	0.000	0.000	0.000
190	A	196	ILE	0	-0.021	-0.013	14.118	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	197	GLY	0	0.006	0.015	15.951	0.049	0.049	0.000	0.000	0.000	0.000
192	A	198	ARG	1	0.973	0.981	11.698	0.821	0.821	0.000	0.000	0.000	0.000
193	A	199	LEU	0	-0.059	-0.029	10.571	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	200	GLU	-1	-0.914	-0.963	14.286	-0.376	-0.376	0.000	0.000	0.000	0.000
195	A	201	SER	0	-0.055	-0.013	17.211	0.083	0.083	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ASN)