FMO DATABASE

FMODB ID: JQM29

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1995855.13631
FMO2-HF: Nuclear repulsion	1925684.947795
FMO2-HF: Total energy	-70170.188515
FMO2-MP2: Total energy	-70377.649153

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.
-27.307	-11.789	17.567	-10.394	-22.691	-0.043

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 : -0.052 / q_NPA : -0.035

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	-0.007	-0.008	3.580	-0.266	2.195	-0.013	-1.224	-1.224	-0.002
4	A	5	VAL	0	-0.009	-0.004	4.000	-1.096	-0.647	0.002	-0.093	-0.359	0.000
5	A	6	ILE	0	-0.024	-0.020	6.090	0.254	0.254	0.000	0.000	0.000	0.000
6	A	7	TRP	0	0.047	0.003	8.739	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.718	-0.820	11.472	-0.315	-0.315	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.015	-0.024	14.701	0.009	0.009	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.040	0.012	17.877	0.027	0.027	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.821	-0.904	18.472	-0.156	-0.156	0.000	0.000	0.000	0.000
11	A	12	THR	0	0.006	0.002	13.744	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.010	0.007	13.591	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	ASN	0	-0.052	-0.038	16.997	0.009	0.009	0.000	0.000	0.000	0.000
14	A	15	THR	0	0.003	0.011	20.775	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	16	VAL	0	-0.021	-0.001	23.080	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	17	PRO	0	0.005	0.001	25.624	0.010	0.010	0.000	0.000	0.000	0.000
17	A	18	ASN	0	-0.038	-0.037	29.356	0.003	0.003	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.060	-0.037	31.231	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.819	0.932	24.507	0.128	0.128	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.038	0.002	26.023	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.740	-0.841	26.266	-0.161	-0.161	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.031	-0.028	28.945	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	HIS	0	-0.017	0.003	31.666	0.005	0.005	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.033	0.005	29.874	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.058	0.037	23.573	0.008	0.008	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.833	-0.899	27.992	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.095	-0.069	29.500	0.010	0.010	0.000	0.000	0.000	0.000
28	A	29	TYR	0	0.004	0.015	29.959	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	PRO	0	-0.021	-0.018	30.514	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	31	GLU	-1	-0.811	-0.887	29.799	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.036	-0.010	25.022	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.016	0.003	25.542	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	LEU	0	0.010	-0.003	20.126	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.765	0.866	17.622	0.130	0.130	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.782	0.850	20.483	0.054	0.054	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.005	-0.003	17.673	0.005	0.005	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.051	0.061	16.453	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.915	0.952	16.028	0.089	0.089	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.888	-0.948	17.001	-0.068	-0.068	0.000	0.000	0.000	0.000
40	A	41	THR	0	-0.022	-0.027	11.653	0.033	0.033	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.000	0.012	12.342	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.754	-0.826	12.874	-0.113	-0.113	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.818	0.895	11.380	-0.196	-0.196	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.012	-0.014	7.155	0.072	0.072	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.901	0.930	8.937	0.107	0.107	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.113	-0.071	11.567	0.053	0.053	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.080	-0.034	7.839	0.078	0.078	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.026	-0.005	8.259	0.208	0.208	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.065	-0.024	2.383	-1.418	-0.270	1.111	-0.496	-1.762	-0.004
50	A	51	LYS	1	0.885	0.939	6.760	0.872	0.872	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.004	-0.012	7.029	-0.260	-0.260	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.006	0.007	9.455	0.083	0.083	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.028	-0.009	11.689	0.010	0.010	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.004	-0.015	12.311	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	SER	0	-0.040	-0.038	14.640	0.013	0.013	0.000	0.000	0.000	0.000
56	A	57	ASN	0	0.016	0.005	17.641	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.028	-0.027	20.537	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ALA	0	-0.002	0.005	23.925	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	THR	0	0.006	0.004	27.551	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.037	-0.040	25.637	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.827	-0.895	25.248	-0.194	-0.194	0.000	0.000	0.000	0.000
62	A	63	THR	0	0.056	0.005	20.982	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.799	-0.881	23.286	-0.232	-0.232	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.079	-0.026	26.149	0.010	0.010	0.000	0.000	0.000	0.000
65	A	66	ILE	0	0.033	0.014	20.218	0.007	0.007	0.000	0.000	0.000	0.000
66	A	67	LYS	1	0.828	0.898	21.802	0.247	0.247	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.856	0.920	23.262	0.148	0.148	0.000	0.000	0.000	0.000
68	A	69	VAL	0	0.016	0.015	23.493	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	LEU	0	0.028	0.006	18.706	0.009	0.009	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.035	-0.030	22.272	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.025	-0.017	24.952	0.012	0.012	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.036	-0.016	21.256	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.009	0.004	23.853	0.010	0.010	0.000	0.000	0.000	0.000
74	A	75	ILE	0	-0.047	-0.046	17.727	0.011	0.011	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.004	0.007	18.454	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.918	-0.967	18.673	-0.211	-0.211	0.000	0.000	0.000	0.000
77	A	78	TYR	0	-0.118	-0.073	14.327	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.034	-0.020	12.744	-0.063	-0.063	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.816	-0.891	11.794	-0.594	-0.594	0.000	0.000	0.000	0.000
80	A	81	PHE	0	-0.013	-0.012	13.040	0.020	0.020	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.016	-0.002	14.616	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.059	-0.021	16.933	0.034	0.034	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.021	0.010	18.004	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.012	-0.003	20.746	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.044	-0.029	22.193	0.014	0.014	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.000	-0.039	24.194	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.879	-0.936	26.666	-0.118	-0.118	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.066	-0.004	29.362	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	GLN	0	-0.025	-0.033	30.309	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	PRO	0	0.023	-0.001	30.011	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.015	-0.006	28.256	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.829	0.940	24.818	0.207	0.207	0.000	0.000	0.000	0.000
93	A	94	MET	0	-0.023	0.008	19.820	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.826	-0.906	19.987	-0.219	-0.219	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.741	0.877	14.185	0.381	0.381	0.000	0.000	0.000	0.000
96	A	97	PRO	0	0.019	0.012	16.391	0.023	0.023	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.910	-0.955	16.557	-0.271	-0.271	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.836	0.873	15.948	0.354	0.354	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.023	0.015	16.134	-0.046	-0.046	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.026	0.024	15.466	-0.018	-0.018	0.000	0.000	0.000	0.000
101	A	102	PHE	0	0.026	0.029	10.883	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	103	ASP	-1	-0.824	-0.892	12.740	-0.516	-0.516	0.000	0.000	0.000	0.000
103	A	104	PHE	0	-0.027	-0.016	14.769	-0.028	-0.028	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.001	-0.015	11.083	0.002	0.002	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.019	-0.007	7.879	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.009	-0.004	11.331	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.041	-0.017	14.699	0.030	0.030	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.022	-0.012	9.234	0.035	0.035	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.129	-0.060	11.262	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.004	0.021	6.161	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.775	-0.859	7.370	-0.805	-0.805	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.863	0.906	6.479	0.283	0.283	0.000	0.000	0.000	0.000
113	A	114	THR	0	-0.065	-0.060	5.086	-0.266	-0.266	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.871	-0.925	2.243	-5.658	-3.357	1.958	-2.034	-2.225	-0.009
115	A	116	ALA	0	0.012	0.014	2.548	-3.921	-2.363	3.029	-1.950	-2.638	-0.028
116	A	117	VAL	0	-0.032	-0.025	2.261	-1.253	-0.231	2.869	-0.832	-3.058	-0.003
117	A	118	MET	0	-0.038	0.012	3.715	0.098	0.164	0.009	-0.006	-0.069	0.000
118	A	119	VAL	0	-0.031	-0.028	7.065	0.094	0.094	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.046	0.014	9.577	0.005	0.005	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.006	-0.014	13.242	0.006	0.006	0.000	0.000	0.000	0.000
121	A	122	THR	0	0.051	0.039	16.248	0.039	0.039	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.024	-0.011	16.118	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.714	-0.885	16.415	-0.181	-0.181	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.001	-0.010	16.720	0.003	0.003	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.774	-0.890	12.555	-0.381	-0.381	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.030	-0.014	11.496	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.011	0.005	12.378	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.021	0.007	14.214	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.011	0.001	8.475	-0.027	-0.027	0.000	0.000	0.000	0.000
130	A	131	ASN	0	-0.004	-0.009	10.383	-0.014	-0.014	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.948	0.973	11.663	0.251	0.251	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.036	-0.005	11.194	0.027	0.027	0.000	0.000	0.000	0.000
133	A	134	GLY	0	-0.028	-0.021	10.365	-0.055	-0.055	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.064	-0.020	5.629	-0.095	-0.095	0.000	0.000	0.000	0.000
135	A	136	HIS	0	0.014	0.013	2.374	-0.255	0.330	1.087	-0.416	-1.256	-0.002
136	A	137	ALA	0	0.010	-0.003	5.643	-0.187	-0.187	0.000	0.000	0.000	0.000
137	A	138	ILE	0	-0.027	-0.011	4.874	0.169	0.169	0.000	0.000	0.000	0.000
138	A	139	TRP	0	-0.024	-0.017	8.713	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	140	LEU	0	0.009	0.010	12.515	0.052	0.052	0.000	0.000	0.000	0.000
140	A	141	GLN	0	-0.021	-0.033	14.872	0.013	0.013	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.055	-0.029	17.714	0.011	0.011	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.012	-0.008	20.257	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.822	-0.857	22.371	-0.068	-0.068	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.023	-0.016	18.604	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	146	CYS	0	-0.090	-0.011	17.856	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	147	LEU	0	0.024	0.010	19.395	0.013	0.013	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.056	-0.051	19.552	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	ASP	-1	-0.941	-0.945	21.802	-0.101	-0.101	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.966	-1.002	23.330	-0.082	-0.082	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.881	0.953	21.488	0.035	0.035	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.005	-0.003	20.160	0.005	0.005	0.000	0.000	0.000	0.000
152	A	153	PRO	0	-0.032	-0.031	19.755	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.006	0.018	13.965	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.046	-0.025	13.453	0.031	0.031	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.014	0.028	12.003	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.075	-0.025	9.380	0.043	0.043	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.017	0.020	7.307	0.013	0.013	0.000	0.000	0.000	0.000
158	A	159	PHE	0	-0.004	-0.033	6.625	0.087	0.087	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.040	0.017	7.879	-0.111	-0.111	0.000	0.000	0.000	0.000
160	A	161	ILE	0	-0.043	-0.022	7.256	0.086	0.086	0.000	0.000	0.000	0.000
161	A	162	PRO	0	0.005	0.019	10.068	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	163	VAL	0	0.000	-0.011	10.104	0.054	0.054	0.000	0.000	0.000	0.000
163	A	164	TRP	0	0.034	0.026	13.319	-0.033	-0.033	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.761	-0.866	15.648	-0.101	-0.101	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.001	-0.014	13.464	0.008	0.008	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.014	-0.013	12.822	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.856	-0.922	12.878	0.094	0.094	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.009	0.003	7.756	0.059	0.059	0.000	0.000	0.000	0.000
169	A	170	PRO	0	0.000	-0.006	7.527	0.058	0.058	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.764	-0.870	7.191	0.481	0.481	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.013	0.016	7.414	0.183	0.183	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.019	0.020	3.188	-0.541	0.157	0.097	-0.156	-0.639	0.000
173	A	174	LEU	0	0.004	0.003	2.982	0.114	1.178	0.312	-0.543	-0.833	-0.006
174	A	175	LEU	0	-0.076	-0.027	5.535	0.401	0.401	0.000	0.000	0.000	0.000
175	A	176	LEU	0	0.050	0.010	2.385	-0.604	-0.169	1.507	-0.422	-1.519	0.002
176	A	177	LYS	1	0.907	0.956	2.308	-11.874	-9.335	3.706	-1.819	-4.427	0.007
177	A	178	LYS	1	0.891	0.954	3.392	-0.205	-0.646	0.069	0.686	-0.315	0.000
178	A	179	ILE	0	-0.037	0.000	5.928	-0.226	-0.226	0.000	0.000	0.000	0.000
179	A	180	SER	0	-0.055	-0.022	2.297	0.323	1.956	1.824	-1.089	-2.367	0.002

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