FMO DATABASE

FMODB ID: NN32Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1994549.191078
FMO2-HF: Nuclear repulsion	1924379.460668
FMO2-HF: Total energy	-70169.73041
FMO2-MP2: Total energy	-70377.122222

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.
-28.494	-12.545	12.055	-8.38	-19.622	-0.039

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 : -0.054 / q_NPA : -0.032

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	0.003	0.015	3.654	-1.106	2.144	-0.036	-1.551	-1.662	-0.002
4	A	5	VAL	0	-0.002	-0.003	4.353	-0.855	-0.538	0.000	-0.033	-0.284	0.000
5	A	6	ILE	0	-0.041	-0.031	6.358	0.254	0.254	0.000	0.000	0.000	0.000
6	A	7	TRP	0	0.006	-0.027	8.758	0.034	0.034	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.715	-0.865	11.515	-0.333	-0.333	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.073	-0.046	14.537	0.014	0.014	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.037	-0.009	17.755	0.023	0.023	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.878	-0.943	19.086	-0.166	-0.166	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.003	0.002	13.827	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.003	0.005	14.129	0.036	0.036	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.050	-0.041	17.513	0.011	0.011	0.000	0.000	0.000	0.000
14	A	15	THR	0	-0.019	0.019	21.201	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.001	0.014	23.115	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.006	0.000	25.617	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.028	-0.018	29.184	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.060	-0.034	31.442	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.886	0.969	25.134	0.139	0.139	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.032	-0.006	26.509	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.760	-0.856	26.493	-0.167	-0.167	0.000	0.000	0.000	0.000
22	A	23	HIS	0	0.026	0.002	29.128	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.010	0.008	32.142	0.003	0.003	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.036	0.008	30.110	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.068	0.037	23.847	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.842	-0.913	28.209	-0.121	-0.121	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.097	-0.065	29.674	0.010	0.010	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.012	0.017	29.945	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.003	-0.008	30.647	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.844	-0.915	30.166	-0.091	-0.091	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.017	-0.003	25.313	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.002	-0.010	25.979	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.021	0.002	20.857	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.794	0.876	18.086	0.139	0.139	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.768	0.855	21.135	0.065	0.065	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.008	-0.002	18.117	0.006	0.006	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.034	0.050	16.934	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.950	0.964	16.597	0.074	0.074	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.891	-0.945	17.690	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.031	-0.029	12.025	0.033	0.033	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.029	0.028	12.826	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.750	-0.822	13.329	-0.028	-0.028	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.820	0.891	11.681	-0.234	-0.234	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.002	-0.008	7.705	0.083	0.083	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.902	0.937	9.375	0.071	0.071	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.105	-0.056	11.629	0.080	0.080	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.116	-0.058	8.018	0.088	0.088	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.025	-0.013	8.644	0.254	0.254	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.069	-0.019	2.714	-1.127	0.022	0.373	-0.294	-1.227	-0.001
50	A	51	LYS	1	0.843	0.907	6.847	0.691	0.691	0.000	0.000	0.000	0.000
51	A	52	GLN	0	0.015	0.006	7.494	-0.247	-0.247	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.013	0.019	9.944	0.075	0.075	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.016	0.003	11.763	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.004	0.000	12.829	0.015	0.015	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.022	0.009	14.923	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.012	0.004	17.840	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.054	-0.033	20.679	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.003	0.004	23.997	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.038	0.021	27.586	0.002	0.002	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.061	-0.039	25.798	0.008	0.008	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.837	-0.908	25.570	-0.193	-0.193	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.047	-0.008	21.361	0.000	0.000	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.806	-0.887	23.653	-0.213	-0.213	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.078	-0.022	26.393	0.010	0.010	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.054	0.021	20.549	0.010	0.010	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.829	0.899	22.292	0.228	0.228	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.866	0.919	23.657	0.144	0.144	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.003	0.010	23.634	0.012	0.012	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.029	0.012	19.003	0.010	0.010	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.033	-0.031	22.539	0.009	0.009	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.017	-0.005	25.013	0.015	0.015	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.040	-0.015	21.779	0.012	0.012	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.017	-0.007	23.840	0.011	0.011	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.043	-0.035	17.941	0.010	0.010	0.000	0.000	0.000	0.000
75	A	76	ILE	0	0.013	0.013	18.447	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.920	-0.967	18.602	-0.182	-0.182	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.133	-0.084	14.215	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.038	-0.019	13.105	-0.058	-0.058	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.792	-0.884	12.220	-0.521	-0.521	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.020	-0.014	13.166	0.017	0.017	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.009	0.000	14.764	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.064	-0.029	17.086	0.035	0.035	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.044	0.025	18.261	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.012	-0.028	20.915	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.034	-0.022	22.223	0.017	0.017	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.001	-0.041	24.336	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.930	-0.964	26.734	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.101	-0.021	29.463	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.042	-0.037	30.554	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.035	0.005	30.286	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.003	-0.005	28.559	0.001	0.001	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.859	0.964	25.131	0.214	0.214	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.028	-0.001	19.901	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.834	-0.909	20.176	-0.231	-0.231	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.741	0.896	14.585	0.404	0.404	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.019	0.010	16.523	0.025	0.025	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.908	-0.953	16.913	-0.299	-0.299	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.837	0.869	16.415	0.366	0.366	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.009	0.011	16.506	-0.043	-0.043	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.026	0.026	15.612	-0.020	-0.020	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.034	0.039	10.834	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.824	-0.897	12.876	-0.531	-0.531	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.041	-0.028	14.495	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.019	-0.031	10.944	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.011	0.005	7.912	-0.047	-0.047	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.015	0.003	11.166	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.040	-0.012	14.347	0.034	0.034	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.026	-0.012	9.127	0.051	0.051	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.133	-0.061	11.310	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	ILE	0	-0.019	0.004	6.116	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.788	-0.895	7.572	-0.936	-0.936	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.910	0.955	6.676	0.279	0.279	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.112	-0.081	5.272	-0.188	-0.188	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.895	-0.936	2.389	-4.469	-2.741	0.940	-1.108	-1.559	-0.005
115	A	116	ALA	0	-0.007	-0.002	2.762	-4.341	-1.999	1.739	-1.859	-2.223	-0.025
116	A	117	VAL	0	-0.036	-0.020	2.278	-1.852	-0.374	2.186	-0.792	-2.872	-0.005
117	A	118	MET	0	-0.043	0.010	3.645	0.198	0.246	0.013	0.013	-0.074	0.000
118	A	119	VAL	0	-0.009	-0.014	7.412	0.102	0.102	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.035	0.009	9.595	0.014	0.014	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.030	-0.003	13.209	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.044	0.040	16.275	0.043	0.043	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.030	-0.021	16.173	-0.042	-0.042	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.723	-0.893	16.699	-0.220	-0.220	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.011	0.006	17.155	0.001	0.001	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.768	-0.896	12.671	-0.428	-0.428	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.045	-0.014	11.543	-0.080	-0.080	0.000	0.000	0.000	0.000
127	A	128	ILE	0	-0.002	-0.005	12.504	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.019	0.006	14.342	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.000	0.008	8.633	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.008	-0.012	10.506	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.949	0.970	11.803	0.292	0.292	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.040	-0.008	11.496	0.037	0.037	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.051	-0.030	10.209	-0.071	-0.071	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.022	0.001	5.536	-0.118	-0.118	0.000	0.000	0.000	0.000
135	A	136	HIS	0	0.014	-0.001	2.337	-0.155	0.478	0.656	-0.282	-1.007	0.001
136	A	137	ALA	0	0.023	0.013	5.809	-0.212	-0.212	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.033	-0.016	5.003	0.150	0.150	0.000	0.000	0.000	0.000
138	A	139	TRP	0	-0.011	-0.016	8.703	-0.033	-0.033	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.001	0.007	12.501	0.054	0.054	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.057	-0.044	14.941	0.012	0.012	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.039	-0.034	17.890	0.013	0.013	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.001	-0.001	20.371	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.814	-0.849	22.758	-0.076	-0.076	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.029	-0.029	18.562	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	146	CYS	0	-0.096	-0.003	17.866	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.009	0.004	19.538	0.016	0.016	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.043	-0.044	19.579	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.933	-0.946	21.893	-0.123	-0.123	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.966	-0.995	23.468	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.871	0.949	21.682	0.066	0.066	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.006	0.001	20.164	0.004	0.004	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.016	-0.023	19.938	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.010	0.022	14.171	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.060	-0.033	13.685	0.038	0.038	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.014	0.034	12.425	-0.032	-0.032	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.055	-0.028	9.333	0.044	0.044	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.015	0.008	7.736	0.021	0.021	0.000	0.000	0.000	0.000
158	A	159	PHE	0	0.005	-0.020	6.914	0.123	0.123	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.051	0.020	8.436	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.056	-0.028	7.232	0.094	0.094	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.014	0.019	10.000	-0.042	-0.042	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.005	-0.006	10.393	0.052	0.052	0.000	0.000	0.000	0.000
163	A	164	TRP	0	0.035	0.030	13.405	-0.031	-0.031	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.731	-0.872	15.688	-0.117	-0.117	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.004	-0.003	13.674	0.009	0.009	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.001	-0.001	13.322	0.014	0.014	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.861	-0.937	13.181	0.080	0.080	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.016	0.001	8.136	0.040	0.040	0.000	0.000	0.000	0.000
169	A	170	PRO	0	-0.004	-0.014	8.010	0.058	0.058	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.768	-0.883	7.802	0.492	0.492	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.012	0.018	7.570	0.150	0.150	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.004	0.014	3.688	-0.276	0.121	0.009	-0.066	-0.340	0.000
173	A	174	LEU	0	-0.002	0.005	3.158	0.300	1.128	0.127	-0.369	-0.585	-0.003
174	A	175	LEU	0	-0.043	-0.011	5.538	0.344	0.344	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.041	0.005	2.366	-0.557	-0.178	1.293	-0.332	-1.340	0.001
176	A	177	LYS	1	0.924	0.966	2.257	-10.587	-8.216	3.561	-1.941	-3.991	0.003
177	A	178	LYS	1	0.877	0.936	3.143	0.238	-0.806	0.101	1.282	-0.339	0.001
178	A	179	ILE	0	-0.053	-0.015	5.526	-0.174	-0.174	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.012	0.009	2.504	-2.945	-0.872	1.093	-1.048	-2.119	-0.004

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