FMO DATABASE

FMODB ID: YYLR2

Calculation Name: 3WVZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WVZ

Chain ID: B

ChEMBL ID:

UniProt ID: Q53FT3

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	OptHSide
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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1664865.76474
FMO2-HF: Nuclear repulsion	1593647.787237
FMO2-HF: Total energy	-71217.977503
FMO2-MP2: Total energy	-71422.775323

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:-3:ALA)

Summations of interaction energy for fragment #1(B:-3:ALA)

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.
-1.73	1.18	0.1	-1.51	-1.498	0.006

Interaction energy analysis for fragmet #1(B:-3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.005

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	-1	GLY	0	-0.021	0.001	2.738	-2.322	0.468	0.101	-1.504	-1.386	0.006
4	B	0	SER	0	-0.004	-0.017	4.439	0.429	0.549	-0.001	-0.006	-0.112	0.000
5	B	1	MET	0	-0.010	0.008	7.490	-0.125	-0.125	0.000	0.000	0.000	0.000
6	B	2	PHE	0	-0.012	-0.017	10.368	0.018	0.018	0.000	0.000	0.000	0.000
7	B	3	GLY	0	0.029	0.012	12.956	-0.005	-0.005	0.000	0.000	0.000	0.000
8	B	4	CYS	0	-0.059	-0.015	15.651	0.014	0.014	0.000	0.000	0.000	0.000
9	B	5	LEU	0	0.016	0.000	18.397	0.006	0.006	0.000	0.000	0.000	0.000
10	B	6	VAL	0	0.056	0.044	21.379	0.002	0.002	0.000	0.000	0.000	0.000
11	B	7	ALA	0	-0.014	-0.012	24.478	-0.002	-0.002	0.000	0.000	0.000	0.000
12	B	8	GLY	0	0.015	0.005	27.304	0.007	0.007	0.000	0.000	0.000	0.000
13	B	9	ARG	1	0.778	0.880	23.861	0.020	0.020	0.000	0.000	0.000	0.000
14	B	10	LEU	0	0.011	0.005	20.291	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	11	VAL	0	-0.030	-0.018	16.381	0.007	0.007	0.000	0.000	0.000	0.000
16	B	12	GLN	0	-0.008	0.001	16.017	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	13	THR	0	0.044	-0.006	11.427	0.006	0.006	0.000	0.000	0.000	0.000
18	B	14	ALA	0	-0.030	0.006	9.906	-0.042	-0.042	0.000	0.000	0.000	0.000
19	B	15	ALA	0	-0.010	0.009	10.884	0.045	0.045	0.000	0.000	0.000	0.000
20	B	16	GLN	0	-0.032	-0.022	10.562	0.069	0.069	0.000	0.000	0.000	0.000
21	B	17	GLN	0	-0.036	-0.014	8.220	0.049	0.049	0.000	0.000	0.000	0.000
22	B	18	VAL	0	-0.025	-0.014	11.609	0.033	0.033	0.000	0.000	0.000	0.000
23	B	19	ALA	0	-0.026	-0.019	13.665	0.003	0.003	0.000	0.000	0.000	0.000
24	B	20	GLU	-1	-0.906	-0.959	10.189	0.072	0.072	0.000	0.000	0.000	0.000
25	B	21	ASP	-1	-0.903	-0.946	11.458	-0.053	-0.053	0.000	0.000	0.000	0.000
26	B	22	LYS	1	0.826	0.917	13.749	-0.030	-0.030	0.000	0.000	0.000	0.000
27	B	23	PHE	0	0.007	-0.002	9.253	0.017	0.017	0.000	0.000	0.000	0.000
28	B	24	VAL	0	0.000	0.003	14.280	-0.021	-0.021	0.000	0.000	0.000	0.000
29	B	25	PHE	0	-0.012	-0.010	13.976	0.016	0.016	0.000	0.000	0.000	0.000
30	B	26	ASP	-1	-0.783	-0.872	17.388	0.074	0.074	0.000	0.000	0.000	0.000
31	B	27	LEU	0	-0.046	-0.034	20.025	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	28	PRO	0	0.018	-0.002	21.982	0.002	0.002	0.000	0.000	0.000	0.000
33	B	29	ASP	-1	-0.801	-0.866	25.199	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	30	TYR	0	0.074	0.024	28.531	-0.006	-0.006	0.000	0.000	0.000	0.000
35	B	31	GLU	-1	-0.895	-0.948	29.392	0.006	0.006	0.000	0.000	0.000	0.000
36	B	32	SER	0	-0.095	-0.065	30.400	-0.006	-0.006	0.000	0.000	0.000	0.000
37	B	33	ILE	0	-0.038	-0.008	25.838	-0.007	-0.007	0.000	0.000	0.000	0.000
38	B	34	ASN	0	-0.004	0.016	29.592	0.001	0.001	0.000	0.000	0.000	0.000
39	B	35	HIS	0	0.030	-0.005	28.831	0.001	0.001	0.000	0.000	0.000	0.000
40	B	36	VAL	0	0.041	0.020	22.757	0.001	0.001	0.000	0.000	0.000	0.000
41	B	37	VAL	0	-0.046	-0.022	22.604	-0.003	-0.003	0.000	0.000	0.000	0.000
42	B	38	VAL	0	0.030	0.021	18.708	-0.003	-0.003	0.000	0.000	0.000	0.000
43	B	39	PHE	0	-0.014	-0.025	17.455	0.003	0.003	0.000	0.000	0.000	0.000
44	B	40	MET	0	-0.017	0.014	15.421	0.004	0.004	0.000	0.000	0.000	0.000
45	B	41	LEU	0	-0.046	-0.022	10.789	0.022	0.022	0.000	0.000	0.000	0.000
46	B	42	GLY	0	-0.012	0.000	14.432	-0.005	-0.005	0.000	0.000	0.000	0.000
47	B	43	THR	0	-0.037	-0.014	9.695	0.054	0.054	0.000	0.000	0.000	0.000
48	B	44	ILE	0	0.012	0.000	6.919	-0.119	-0.119	0.000	0.000	0.000	0.000
49	B	45	PRO	0	-0.017	0.003	11.593	0.093	0.093	0.000	0.000	0.000	0.000
50	B	46	PHE	0	0.016	-0.014	13.581	-0.019	-0.019	0.000	0.000	0.000	0.000
51	B	47	PRO	0	0.036	0.010	13.765	-0.010	-0.010	0.000	0.000	0.000	0.000
52	B	48	GLU	-1	-0.908	-0.962	16.337	-0.152	-0.152	0.000	0.000	0.000	0.000
53	B	49	GLY	0	0.024	0.014	19.946	0.014	0.014	0.000	0.000	0.000	0.000
54	B	50	MET	0	-0.039	0.005	17.810	0.024	0.024	0.000	0.000	0.000	0.000
55	B	51	GLY	0	-0.017	-0.027	19.789	-0.020	-0.020	0.000	0.000	0.000	0.000
56	B	52	GLY	0	0.012	0.004	19.009	0.004	0.004	0.000	0.000	0.000	0.000
57	B	53	SER	0	-0.027	-0.029	19.641	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	54	VAL	0	-0.020	-0.013	20.680	0.003	0.003	0.000	0.000	0.000	0.000
59	B	55	TYR	0	-0.017	-0.023	22.192	0.008	0.008	0.000	0.000	0.000	0.000
60	B	56	PHE	0	0.017	-0.001	23.148	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	57	SER	0	0.000	0.009	24.733	0.002	0.002	0.000	0.000	0.000	0.000
62	B	58	TYR	0	-0.020	-0.032	26.750	0.000	0.000	0.000	0.000	0.000	0.000
63	B	59	PRO	0	0.029	0.014	29.371	0.001	0.001	0.000	0.000	0.000	0.000
64	B	60	ASP	-1	-0.761	-0.858	31.923	0.005	0.005	0.000	0.000	0.000	0.000
65	B	61	SER	0	-0.096	-0.060	35.143	0.003	0.003	0.000	0.000	0.000	0.000
66	B	62	ASN	0	-0.048	-0.046	36.298	0.003	0.003	0.000	0.000	0.000	0.000
67	B	63	GLY	0	-0.024	0.022	34.288	0.003	0.003	0.000	0.000	0.000	0.000
68	B	64	MET	0	-0.054	-0.055	32.183	0.004	0.004	0.000	0.000	0.000	0.000
69	B	65	PRO	0	-0.010	0.018	27.760	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	66	VAL	0	0.005	0.005	29.886	0.001	0.001	0.000	0.000	0.000	0.000
71	B	67	TRP	0	0.021	-0.009	21.833	-0.006	-0.006	0.000	0.000	0.000	0.000
72	B	68	GLN	0	0.013	0.020	28.152	0.002	0.002	0.000	0.000	0.000	0.000
73	B	69	LEU	0	0.001	0.012	25.767	-0.002	-0.002	0.000	0.000	0.000	0.000
74	B	70	LEU	0	-0.011	-0.015	25.172	0.000	0.000	0.000	0.000	0.000	0.000
75	B	71	GLY	0	0.037	-0.003	26.196	-0.001	-0.001	0.000	0.000	0.000	0.000
76	B	72	PHE	0	0.027	0.027	23.720	-0.002	-0.002	0.000	0.000	0.000	0.000
77	B	73	VAL	0	-0.043	-0.009	19.098	-0.001	-0.001	0.000	0.000	0.000	0.000
78	B	74	THR	0	0.034	0.010	20.777	-0.004	-0.004	0.000	0.000	0.000	0.000
79	B	75	ASN	0	0.078	0.022	18.041	-0.026	-0.026	0.000	0.000	0.000	0.000
80	B	76	GLY	0	-0.002	0.011	20.646	-0.006	-0.006	0.000	0.000	0.000	0.000
81	B	77	LYS	1	0.854	0.929	23.621	0.133	0.133	0.000	0.000	0.000	0.000
82	B	78	PRO	0	0.048	0.032	19.600	0.012	0.012	0.000	0.000	0.000	0.000
83	B	79	SER	0	-0.008	-0.008	20.120	-0.007	-0.007	0.000	0.000	0.000	0.000
84	B	80	ALA	0	-0.012	-0.007	22.504	0.010	0.010	0.000	0.000	0.000	0.000
85	B	81	ILE	0	0.005	0.007	24.366	-0.001	-0.001	0.000	0.000	0.000	0.000
86	B	82	PHE	0	-0.003	-0.010	23.773	0.003	0.003	0.000	0.000	0.000	0.000
87	B	83	LYS	1	0.827	0.914	28.442	0.037	0.037	0.000	0.000	0.000	0.000
88	B	84	ILE	0	0.008	0.007	27.019	0.001	0.001	0.000	0.000	0.000	0.000
89	B	85	SER	0	0.017	0.023	30.908	0.001	0.001	0.000	0.000	0.000	0.000
90	B	95	HIS	0	0.031	0.019	25.425	-0.006	-0.006	0.000	0.000	0.000	0.000
91	B	96	PRO	0	-0.053	-0.020	21.461	0.007	0.007	0.000	0.000	0.000	0.000
92	B	97	PHE	0	0.065	0.036	17.886	0.007	0.007	0.000	0.000	0.000	0.000
93	B	107	SER	0	0.006	0.000	29.569	0.001	0.001	0.000	0.000	0.000	0.000
94	B	108	VAL	0	-0.029	-0.025	23.550	-0.004	-0.004	0.000	0.000	0.000	0.000
95	B	109	ALA	0	0.029	0.032	25.684	0.001	0.001	0.000	0.000	0.000	0.000
96	B	110	GLN	0	-0.044	-0.032	20.912	0.000	0.000	0.000	0.000	0.000	0.000
97	B	111	ILE	0	-0.022	-0.003	19.185	-0.009	-0.009	0.000	0.000	0.000	0.000
98	B	112	GLY	0	0.016	0.018	18.830	0.009	0.009	0.000	0.000	0.000	0.000
99	B	113	ILE	0	-0.060	-0.033	15.786	-0.013	-0.013	0.000	0.000	0.000	0.000
100	B	114	SER	0	-0.023	-0.038	16.702	0.014	0.014	0.000	0.000	0.000	0.000
101	B	115	VAL	0	-0.015	-0.011	14.131	-0.017	-0.017	0.000	0.000	0.000	0.000
102	B	116	GLU	-1	-0.745	-0.844	17.499	-0.038	-0.038	0.000	0.000	0.000	0.000
103	B	117	LEU	0	0.082	0.026	20.873	-0.017	-0.017	0.000	0.000	0.000	0.000
104	B	118	LEU	0	-0.006	-0.018	22.688	0.007	0.007	0.000	0.000	0.000	0.000
105	B	119	ASP	-1	-0.917	-0.956	25.005	-0.084	-0.084	0.000	0.000	0.000	0.000
106	B	120	SER	0	-0.052	-0.037	25.753	0.010	0.010	0.000	0.000	0.000	0.000
107	B	121	MET	0	-0.028	0.004	22.777	0.001	0.001	0.000	0.000	0.000	0.000
108	B	122	ALA	0	-0.050	-0.013	27.019	0.003	0.003	0.000	0.000	0.000	0.000
109	B	123	GLN	0	-0.045	-0.018	30.296	0.007	0.007	0.000	0.000	0.000	0.000
110	B	124	GLN	0	-0.045	-0.013	25.641	0.000	0.000	0.000	0.000	0.000	0.000
111	B	125	THR	0	-0.030	-0.026	31.086	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	126	PRO	0	-0.037	0.002	29.118	0.004	0.004	0.000	0.000	0.000	0.000
113	B	127	VAL	0	0.021	0.010	31.070	0.000	0.000	0.000	0.000	0.000	0.000
114	B	128	GLY	0	0.037	0.033	30.073	0.002	0.002	0.000	0.000	0.000	0.000
115	B	129	ASN	0	0.022	-0.008	31.155	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	130	ALA	0	0.046	0.043	31.042	0.002	0.002	0.000	0.000	0.000	0.000
117	B	131	ALA	0	-0.084	-0.044	31.979	0.001	0.001	0.000	0.000	0.000	0.000
118	B	132	VAL	0	-0.030	-0.024	35.186	0.004	0.004	0.000	0.000	0.000	0.000
119	B	133	SER	0	0.015	-0.004	33.154	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	134	SER	0	0.025	0.010	33.086	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	135	VAL	0	-0.015	-0.009	35.499	0.001	0.001	0.000	0.000	0.000	0.000
122	B	136	ASP	-1	-0.843	-0.932	37.041	-0.026	-0.026	0.000	0.000	0.000	0.000
123	B	137	SER	0	-0.016	-0.016	39.183	0.002	0.002	0.000	0.000	0.000	0.000
124	B	138	PHE	0	-0.014	0.002	38.275	0.001	0.001	0.000	0.000	0.000	0.000
125	B	139	THR	0	0.018	-0.003	42.701	0.001	0.001	0.000	0.000	0.000	0.000
126	B	140	GLN	0	0.028	0.012	40.758	0.001	0.001	0.000	0.000	0.000	0.000
127	B	141	PHE	0	0.004	0.011	44.970	0.002	0.002	0.000	0.000	0.000	0.000
128	B	142	THR	0	0.004	-0.002	46.896	0.001	0.001	0.000	0.000	0.000	0.000
129	B	143	GLN	0	-0.019	-0.024	47.060	0.002	0.002	0.000	0.000	0.000	0.000
130	B	144	LYS	1	0.864	0.918	48.552	0.013	0.013	0.000	0.000	0.000	0.000
131	B	145	MET	0	-0.011	0.011	50.972	0.001	0.001	0.000	0.000	0.000	0.000
132	B	146	LEU	0	-0.023	-0.023	52.678	0.001	0.001	0.000	0.000	0.000	0.000
133	B	147	ASP	-1	-0.863	-0.903	53.748	-0.010	-0.010	0.000	0.000	0.000	0.000
134	B	148	ASN	0	-0.031	-0.010	55.073	0.001	0.001	0.000	0.000	0.000	0.000
135	B	149	PHE	0	0.009	-0.001	56.855	0.001	0.001	0.000	0.000	0.000	0.000
136	B	150	TYR	0	-0.004	-0.009	58.606	0.000	0.000	0.000	0.000	0.000	0.000
137	B	151	ASN	0	-0.015	-0.004	59.307	0.001	0.001	0.000	0.000	0.000	0.000
138	B	152	PHE	0	-0.028	-0.003	61.107	0.001	0.001	0.000	0.000	0.000	0.000
139	B	153	ALA	0	0.005	-0.016	62.909	0.000	0.000	0.000	0.000	0.000	0.000
140	B	154	SER	0	0.005	-0.002	63.921	0.000	0.000	0.000	0.000	0.000	0.000
141	B	155	SER	0	-0.048	-0.023	65.735	0.000	0.000	0.000	0.000	0.000	0.000
142	B	156	PHE	0	-0.041	-0.018	67.396	0.000	0.000	0.000	0.000	0.000	0.000
143	B	157	ALA	0	-0.035	0.006	67.656	0.000	0.000	0.000	0.000	0.000	0.000
144	B	158	VAL	0	0.010	0.009	69.737	0.001	0.001	0.000	0.000	0.000	0.000
145	B	159	SER	0	-0.036	-0.041	72.315	-0.001	-0.001	0.000	0.000	0.000	0.000
146	B	160	GLN	0	0.037	-0.025	74.076	0.000	0.000	0.000	0.000	0.000	0.000
147	B	161	ALA	0	-0.021	-0.007	76.655	0.000	0.000	0.000	0.000	0.000	0.000
148	B	162	GLN	0	0.006	0.023	74.787	0.000	0.000	0.000	0.000	0.000	0.000
149	B	163	MET	0	-0.032	0.020	73.838	0.000	0.000	0.000	0.000	0.000	0.000
150	B	164	THR	0	0.024	0.023	78.705	0.000	0.000	0.000	0.000	0.000	0.000
151	B	165	PRO	0	-0.040	-0.044	80.962	0.000	0.000	0.000	0.000	0.000	0.000
152	B	166	SER	0	0.014	0.008	79.595	0.000	0.000	0.000	0.000	0.000	0.000
153	B	167	PRO	0	-0.027	-0.024	79.852	0.000	0.000	0.000	0.000	0.000	0.000
154	B	168	SER	0	-0.002	0.008	79.433	0.000	0.000	0.000	0.000	0.000	0.000
155	B	169	GLU	-1	-0.945	-0.951	75.225	-0.010	-0.010	0.000	0.000	0.000	0.000
156	B	170	MET	0	-0.010	-0.003	71.275	0.000	0.000	0.000	0.000	0.000	0.000
157	B	171	PHE	0	0.052	0.020	70.843	0.000	0.000	0.000	0.000	0.000	0.000
158	B	172	ILE	0	-0.006	-0.008	64.266	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	173	PRO	0	-0.013	-0.006	65.563	0.000	0.000	0.000	0.000	0.000	0.000
160	B	174	ALA	0	0.130	0.053	64.343	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	175	ASN	0	0.012	0.001	61.912	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	176	VAL	0	-0.005	-0.011	60.582	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	177	VAL	0	0.024	0.022	57.071	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	178	LEU	0	0.016	0.012	56.298	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	179	LYS	1	0.967	0.989	55.583	0.017	0.017	0.000	0.000	0.000	0.000
166	B	180	TRP	0	0.001	0.009	50.598	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	181	TYR	0	0.038	0.027	48.544	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	182	GLU	-1	-0.876	-0.948	50.874	-0.023	-0.023	0.000	0.000	0.000	0.000
169	B	183	ASN	0	-0.077	-0.050	50.895	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	184	PHE	0	0.020	0.012	45.416	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	185	GLN	0	0.029	0.007	46.540	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	186	ARG	1	0.912	0.959	45.677	0.031	0.031	0.000	0.000	0.000	0.000
173	B	187	ARG	1	0.893	0.936	45.301	0.041	0.041	0.000	0.000	0.000	0.000
174	B	188	LEU	0	-0.006	-0.005	41.824	-0.003	-0.003	0.000	0.000	0.000	0.000
175	B	189	ALA	0	-0.006	0.002	41.476	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	190	GLN	0	-0.056	-0.005	40.773	-0.002	-0.002	0.000	0.000	0.000	0.000
177	B	191	ASN	0	0.027	0.006	39.661	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	192	PRO	0	0.095	0.052	36.731	0.003	0.003	0.000	0.000	0.000	0.000
179	B	193	LEU	0	-0.054	-0.033	36.091	0.002	0.002	0.000	0.000	0.000	0.000
180	B	194	PHE	0	-0.047	-0.026	40.397	0.000	0.000	0.000	0.000	0.000	0.000
181	B	195	TRP	0	-0.017	-0.001	40.359	0.000	0.000	0.000	0.000	0.000	0.000
182	B	196	LYS	1	0.936	0.988	37.873	0.050	0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-3:ALA)