FMO DATABASE

FMODB ID: 89JNY

Calculation Name: 3IB6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IB6

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1991799.231652
FMO2-HF: Nuclear repulsion	1921630.433839
FMO2-HF: Total energy	-70168.797813
FMO2-MP2: Total energy	-70376.182833

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:LEU)

Summations of interaction energy for fragment #1(A:2:LEU)

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.
-18.65	-2.335	9.326	-7.845	-17.798	-0.032

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.029

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	HIS	0	-0.004	0.009	3.518	-2.840	0.510	-0.039	-1.630	-1.682	0.000
4	A	5	VAL	0	0.005	0.000	4.324	-1.096	-0.780	-0.001	-0.034	-0.281	0.000
5	A	6	ILE	0	-0.037	-0.031	6.313	0.320	0.320	0.000	0.000	0.000	0.000
6	A	7	TRP	0	-0.013	-0.043	8.835	-0.053	-0.053	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.764	-0.884	11.596	-0.216	-0.216	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.086	-0.051	14.610	0.003	0.003	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.036	-0.009	17.834	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.927	-0.961	19.154	-0.158	-0.158	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.010	0.010	13.549	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.002	0.007	14.134	0.017	0.017	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.064	-0.059	17.159	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.052	0.037	20.856	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.032	0.020	23.188	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.020	0.012	25.610	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	ASN	0	0.024	0.019	29.251	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.069	-0.041	31.416	0.001	0.001	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.910	0.975	25.311	0.120	0.120	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.038	0.000	26.752	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.739	-0.837	26.739	-0.096	-0.096	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.038	0.011	29.196	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.025	-0.011	32.168	0.006	0.006	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.044	0.015	30.187	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.055	0.030	24.067	0.002	0.002	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.858	-0.927	28.288	-0.066	-0.066	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.092	-0.064	29.758	0.005	0.005	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.005	0.017	29.929	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.026	-0.022	30.503	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.866	-0.937	30.053	-0.076	-0.076	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.003	-0.011	25.149	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.002	-0.015	25.613	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.007	-0.006	20.300	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.821	0.906	17.909	0.195	0.195	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.820	0.877	20.773	0.128	0.128	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.026	0.015	17.528	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.020	0.044	16.527	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.972	0.975	16.142	0.079	0.079	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.894	-0.945	17.228	-0.121	-0.121	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.023	-0.028	11.688	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.006	0.015	12.349	-0.027	-0.027	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.822	-0.876	13.250	-0.101	-0.101	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.930	0.956	11.581	0.133	0.133	0.000	0.000	0.000	0.000
44	A	45	VAL	0	0.007	-0.002	7.551	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.990	0.998	9.218	0.056	0.056	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.108	-0.052	11.708	0.044	0.044	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.126	-0.059	7.770	0.041	0.041	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.028	-0.016	8.231	0.010	0.010	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.061	-0.014	2.204	-0.744	-0.258	1.343	-0.306	-1.522	-0.001
50	A	51	LYS	1	0.932	0.961	6.788	0.105	0.105	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.032	0.028	7.397	-0.286	-0.286	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.023	0.020	9.851	0.112	0.112	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.009	0.008	11.846	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.011	0.005	12.891	0.040	0.040	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.007	0.008	14.989	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.071	0.027	17.904	0.008	0.008	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.055	-0.032	20.735	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.003	0.013	24.059	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.022	0.014	27.644	0.006	0.006	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.056	-0.046	25.902	0.007	0.007	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.846	-0.917	25.637	-0.073	-0.073	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.042	-0.007	21.549	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.873	-0.941	23.722	-0.057	-0.057	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.048	-0.011	26.467	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.044	0.019	20.676	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.904	0.956	21.892	0.053	0.053	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.891	0.937	23.582	0.059	0.059	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.004	0.011	23.429	0.002	0.002	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.020	0.006	18.807	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.027	-0.021	22.481	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.008	-0.002	24.957	0.008	0.008	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.044	-0.012	21.561	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.043	-0.024	23.602	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.049	-0.033	17.808	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.005	0.010	18.414	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.912	-0.964	18.520	-0.066	-0.066	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.156	-0.102	14.165	0.008	0.008	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.051	-0.022	13.128	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.855	-0.926	12.550	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.044	-0.029	13.475	0.035	0.035	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.006	-0.002	14.812	-0.044	-0.044	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.067	-0.031	17.144	0.031	0.031	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.039	0.020	18.326	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.000	-0.012	20.870	0.009	0.009	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.047	-0.021	22.276	0.013	0.013	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.002	-0.019	24.476	0.007	0.007	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.943	-0.967	26.781	-0.069	-0.069	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.105	-0.024	29.546	0.006	0.006	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.050	-0.046	30.608	0.007	0.007	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.032	0.005	30.325	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.001	-0.003	28.582	0.003	0.003	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.873	0.965	25.514	0.070	0.070	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.016	0.003	20.429	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.849	-0.942	20.248	-0.121	-0.121	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.746	0.891	14.622	0.287	0.287	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.042	0.016	16.535	0.010	0.010	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.911	-0.952	16.919	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.939	0.946	16.438	0.058	0.058	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.001	0.003	16.585	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.033	0.033	15.567	0.011	0.011	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.013	0.028	11.023	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.882	-0.947	13.039	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.063	-0.037	14.657	0.031	0.031	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.021	-0.032	11.234	0.017	0.017	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.017	0.000	8.242	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.026	0.008	11.383	0.108	0.108	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.048	-0.019	14.534	0.045	0.045	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.028	-0.014	9.661	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.126	-0.052	11.323	0.117	0.117	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.016	0.005	6.094	0.100	0.100	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.821	-0.908	7.444	0.036	0.036	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.933	0.962	6.710	0.002	0.002	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.104	-0.066	5.266	-0.218	-0.218	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.896	-0.949	2.406	-0.438	1.219	0.872	-1.041	-1.488	-0.006
115	A	116	ALA	0	0.000	0.005	2.789	-3.980	-1.629	1.131	-1.603	-1.879	-0.020
116	A	117	VAL	0	-0.042	-0.022	2.324	-2.512	-0.701	1.556	-0.819	-2.549	-0.006
117	A	118	MET	0	-0.065	-0.002	3.694	0.292	0.351	0.009	0.001	-0.070	0.000
118	A	119	VAL	0	-0.007	-0.010	7.464	0.018	0.018	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.035	0.006	9.660	0.051	0.051	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.037	0.006	13.267	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.035	0.034	16.343	0.031	0.031	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.031	-0.025	16.174	-0.029	-0.029	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.731	-0.887	16.714	-0.189	-0.189	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.018	0.009	17.473	0.009	0.009	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.776	-0.909	12.652	-0.344	-0.344	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.036	-0.016	11.459	-0.058	-0.058	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.002	-0.007	12.504	-0.022	-0.022	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.017	0.004	14.348	0.013	0.013	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.009	0.011	8.600	0.011	0.011	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.000	-0.002	10.485	0.049	0.049	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.939	0.964	11.777	0.201	0.201	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.029	0.002	11.411	0.048	0.048	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.057	-0.039	10.365	0.017	0.017	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.015	0.006	5.566	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	136	HIS	0	0.014	-0.002	2.493	-0.405	0.262	0.498	-0.269	-0.897	-0.001
136	A	137	ALA	0	0.026	0.012	5.778	-0.162	-0.162	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.028	-0.011	5.169	0.069	0.069	0.000	0.000	0.000	0.000
138	A	139	TRP	0	-0.029	-0.022	8.806	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.003	0.004	12.592	0.030	0.030	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.056	-0.048	14.941	0.033	0.033	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.046	-0.026	17.964	0.028	0.028	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.003	-0.003	20.365	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.858	-0.903	22.807	-0.120	-0.120	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.015	-0.019	18.545	0.002	0.002	0.000	0.000	0.000	0.000
145	A	146	CYS	0	-0.092	-0.002	18.003	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.011	-0.001	19.577	0.020	0.020	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.033	-0.037	19.790	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.926	-0.943	21.913	-0.114	-0.114	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.975	-0.999	23.505	-0.092	-0.092	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.872	0.944	21.679	0.106	0.106	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.000	0.004	20.212	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.027	-0.025	19.918	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.015	0.020	13.857	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.065	-0.034	13.573	0.031	0.031	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.013	0.031	12.316	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.059	-0.032	9.300	0.035	0.035	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.011	0.005	7.731	0.046	0.046	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.002	-0.017	7.048	0.097	0.097	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.049	0.023	8.375	-0.099	-0.099	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.050	-0.026	7.230	0.071	0.071	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.004	0.018	10.325	-0.030	-0.030	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.013	0.005	10.392	0.017	0.017	0.000	0.000	0.000	0.000
163	A	164	TRP	0	0.030	0.023	13.482	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.717	-0.858	15.589	-0.191	-0.191	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.001	-0.016	13.417	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.021	-0.005	13.066	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.871	-0.945	13.066	-0.166	-0.166	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.026	0.000	7.887	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.003	-0.013	7.838	-0.041	-0.041	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.848	-0.934	7.691	-0.111	-0.111	0.000	0.000	0.000	0.000
171	A	172	ALA	0	-0.002	0.004	7.690	0.050	0.050	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.004	0.016	3.197	-0.570	-0.041	0.046	-0.105	-0.470	0.000
173	A	174	LEU	0	-0.008	0.000	3.284	-0.101	0.713	0.103	-0.365	-0.551	-0.003
174	A	175	LEU	0	-0.037	-0.008	5.585	0.081	0.081	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.033	0.000	2.512	-0.871	-0.186	0.818	-0.317	-1.186	0.001
176	A	177	LYS	1	0.920	0.969	2.485	-2.734	-0.423	1.961	-1.212	-3.060	0.003
177	A	178	LYS	1	0.860	0.925	3.423	-0.068	-0.540	0.060	0.720	-0.309	0.000
178	A	179	ILE	0	-0.040	-0.009	5.881	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.005	0.011	2.427	-2.021	-0.270	0.969	-0.865	-1.854	0.001

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