FMO DATABASE

FMODB ID: 9M3J2

Calculation Name: 1IIB-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1IIB

Chain ID: A

ChEMBL ID:

UniProt ID: P69795

Base Structure: X-ray

Registration Date: 2025-07-10

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-736070.16336
FMO2-HF: Nuclear repulsion	697780.727919
FMO2-HF: Total energy	-38289.435442
FMO2-MP2: Total energy	-38401.458364

3D Structure Molmil

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:3:LYS)

Summations of interaction energy for fragment #1(A:3:LYS)

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.
-3.461	-3.143	9.227	-5.238	-4.307	-0.022

Interaction energy analysis for fragmet #1(A:3:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.120 / q_NPA : 0.021

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].
4	A	4	LYS	1	0.783	1.013	3.769	-3.170	-2.561	0.011	-0.255	-0.365	0.001
5	A	5	HIS	0	0.090	-0.115	3.781	-2.297	-1.082	-0.012	-0.690	-0.514	0.004
6	A	5	HIS	0	-0.056	0.132	5.283	0.263	0.312	-0.001	-0.011	-0.036	0.000
7	A	6	ILE	0	0.110	-0.072	6.633	0.621	0.621	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.099	0.079	7.538	0.074	0.074	0.000	0.000	0.000	0.000
9	A	7	TYR	0	0.041	-0.107	9.567	-0.178	-0.178	0.000	0.000	0.000	0.000
10	A	7	TYR	0	-0.080	0.082	9.065	0.165	0.165	0.000	0.000	0.000	0.000
11	A	8	LEU	0	0.077	-0.092	12.601	0.120	0.120	0.000	0.000	0.000	0.000
12	A	8	LEU	0	-0.072	0.080	13.524	0.017	0.017	0.000	0.000	0.000	0.000
13	A	9	PHE	0	0.094	-0.089	15.919	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	9	PHE	0	-0.105	0.125	15.410	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	10	SER	0	0.122	-0.088	19.148	0.042	0.042	0.000	0.000	0.000	0.000
16	A	10	SER	0	-0.082	0.055	21.591	0.004	0.004	0.000	0.000	0.000	0.000
17	A	11	SER	0	0.063	-0.042	22.412	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	11	SER	0	0.006	0.091	26.949	0.003	0.003	0.000	0.000	0.000	0.000
19	A	12	ALA	0	0.068	-0.112	24.888	0.001	0.001	0.000	0.000	0.000	0.000
20	A	12	ALA	0	-0.115	0.120	25.151	0.004	0.004	0.000	0.000	0.000	0.000
21	A	13	GLY	0	0.055	-0.081	22.763	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	14	MET	0	0.113	0.001	22.240	-0.040	-0.040	0.000	0.000	0.000	0.000
23	A	14	MET	0	-0.065	0.123	25.753	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	15	SER	0	0.080	-0.068	22.891	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	15	SER	0	-0.016	0.074	24.375	0.008	0.008	0.000	0.000	0.000	0.000
26	A	16	THR	0	0.030	-0.088	20.374	0.001	0.001	0.000	0.000	0.000	0.000
27	A	16	THR	0	-0.024	0.093	18.350	0.008	0.008	0.000	0.000	0.000	0.000
28	A	17	SER	0	0.053	-0.087	18.237	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	17	SER	0	-0.031	0.079	19.565	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	18	LEU	0	0.100	-0.086	18.417	-0.054	-0.054	0.000	0.000	0.000	0.000
31	A	18	LEU	0	-0.102	0.106	21.684	0.007	0.007	0.000	0.000	0.000	0.000
32	A	19	LEU	0	0.088	-0.101	18.873	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	19	LEU	0	-0.079	0.110	17.452	0.004	0.004	0.000	0.000	0.000	0.000
34	A	20	VAL	0	0.110	-0.099	14.826	0.025	0.025	0.000	0.000	0.000	0.000
35	A	20	VAL	0	-0.064	0.122	13.008	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	21	SER	0	-0.016	-0.113	14.267	-0.090	-0.090	0.000	0.000	0.000	0.000
37	A	21	SER	0	-0.066	0.055	17.601	0.024	0.024	0.000	0.000	0.000	0.000
38	A	22	LYS	0	0.070	-0.087	15.810	-0.026	-0.026	0.000	0.000	0.000	0.000
39	A	22	LYS	1	0.896	1.060	18.299	0.248	0.248	0.000	0.000	0.000	0.000
40	A	23	MET	0	0.074	-0.101	13.699	0.066	0.066	0.000	0.000	0.000	0.000
41	A	23	MET	0	-0.121	0.090	12.283	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	24	ARG	0	0.075	-0.080	11.053	0.029	0.029	0.000	0.000	0.000	0.000
43	A	24	ARG	1	0.743	1.005	10.449	1.132	1.132	0.000	0.000	0.000	0.000
44	A	25	ALA	0	0.161	-0.049	12.007	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	25	ALA	0	-0.121	0.084	16.269	0.014	0.014	0.000	0.000	0.000	0.000
46	A	26	GLN	0	0.046	-0.091	14.255	0.026	0.026	0.000	0.000	0.000	0.000
47	A	26	GLN	0	-0.112	0.058	14.115	0.048	0.048	0.000	0.000	0.000	0.000
48	A	27	ALA	0	0.130	-0.080	9.540	0.190	0.190	0.000	0.000	0.000	0.000
49	A	27	ALA	0	-0.087	0.079	8.502	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	28	GLU	0	0.085	-0.093	9.960	0.103	0.103	0.000	0.000	0.000	0.000
51	A	28	GLU	-1	-1.036	-0.858	9.930	-0.838	-0.838	0.000	0.000	0.000	0.000
52	A	29	LYS	0	0.145	-0.051	11.741	0.079	0.079	0.000	0.000	0.000	0.000
53	A	29	LYS	1	0.782	1.018	15.194	0.039	0.039	0.000	0.000	0.000	0.000
54	A	30	TYR	0	-0.067	-0.094	12.807	0.025	0.025	0.000	0.000	0.000	0.000
55	A	30	TYR	0	-0.162	0.010	12.369	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	31	GLU	0	0.148	-0.077	9.698	0.098	0.098	0.000	0.000	0.000	0.000
57	A	31	GLU	-1	-0.997	-0.846	9.929	0.230	0.230	0.000	0.000	0.000	0.000
58	A	32	VAL	0	0.099	-0.103	7.403	0.396	0.396	0.000	0.000	0.000	0.000
59	A	32	VAL	0	-0.117	0.080	6.421	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	33	PRO	0	0.029	-0.099	2.511	-1.386	-0.855	0.432	-0.467	-0.496	0.000
61	A	34	VAL	0	0.014	-0.020	2.114	2.287	0.258	8.760	-4.067	-2.663	-0.028
62	A	34	VAL	0	-0.052	0.098	4.833	0.183	0.183	0.000	0.000	0.000	0.000
63	A	35	ILE	0	0.109	-0.106	4.285	-0.092	-0.011	-0.001	-0.032	-0.049	0.000
64	A	35	ILE	0	-0.061	0.130	3.324	-0.004	-0.151	0.040	0.284	-0.177	0.001
65	A	36	ILE	0	0.070	-0.082	5.664	0.268	0.277	-0.002	0.000	-0.007	0.000
66	A	36	ILE	0	-0.109	0.076	8.519	0.063	0.063	0.000	0.000	0.000	0.000
67	A	37	GLU	0	0.086	-0.110	9.412	0.011	0.011	0.000	0.000	0.000	0.000
68	A	37	GLU	-1	-0.890	-0.811	9.890	-1.434	-1.434	0.000	0.000	0.000	0.000
69	A	38	ALA	0	0.142	-0.080	12.219	0.052	0.052	0.000	0.000	0.000	0.000
70	A	38	ALA	0	-0.084	0.085	16.555	0.015	0.015	0.000	0.000	0.000	0.000
71	A	39	PHE	0	-0.083	-0.126	15.931	-0.029	-0.029	0.000	0.000	0.000	0.000
72	A	39	PHE	0	-0.030	0.096	13.101	0.005	0.005	0.000	0.000	0.000	0.000
73	A	40	PRO	0	0.065	-0.068	18.229	0.026	0.026	0.000	0.000	0.000	0.000
74	A	41	GLU	0	0.089	-0.011	21.140	-0.034	-0.034	0.000	0.000	0.000	0.000
75	A	41	GLU	-1	-0.869	-0.813	23.932	-0.220	-0.220	0.000	0.000	0.000	0.000
76	A	42	THR	0	0.000	-0.099	22.959	0.011	0.011	0.000	0.000	0.000	0.000
77	A	42	THR	0	-0.017	0.067	24.492	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	43	LEU	0	0.026	-0.089	20.136	0.031	0.031	0.000	0.000	0.000	0.000
79	A	43	LEU	0	-0.074	0.103	19.406	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	44	ALA	0	0.102	-0.100	19.029	-0.051	-0.051	0.000	0.000	0.000	0.000
81	A	44	ALA	0	-0.032	0.121	20.457	0.008	0.008	0.000	0.000	0.000	0.000
82	A	45	GLY	0	0.020	-0.109	18.870	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	46	GLU	0	0.102	0.022	19.756	0.014	0.014	0.000	0.000	0.000	0.000
84	A	46	GLU	-1	-0.883	-0.774	19.132	-0.456	-0.456	0.000	0.000	0.000	0.000
85	A	47	LYS	0	0.009	-0.156	15.842	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	47	LYS	1	0.746	1.012	14.836	0.550	0.550	0.000	0.000	0.000	0.000
87	A	48	GLY	0	0.067	-0.089	14.391	-0.096	-0.096	0.000	0.000	0.000	0.000
88	A	49	GLN	0	0.084	-0.021	14.400	0.007	0.007	0.000	0.000	0.000	0.000
89	A	49	GLN	0	-0.064	0.108	16.044	0.009	0.009	0.000	0.000	0.000	0.000
90	A	50	ASN	0	-0.008	-0.084	11.658	0.135	0.135	0.000	0.000	0.000	0.000
91	A	50	ASN	0	-0.105	0.067	11.083	0.007	0.007	0.000	0.000	0.000	0.000
92	A	51	ALA	0	0.117	-0.089	9.819	-0.322	-0.322	0.000	0.000	0.000	0.000
93	A	51	ALA	0	-0.064	0.097	11.335	0.021	0.021	0.000	0.000	0.000	0.000
94	A	52	ASP	0	0.045	-0.114	8.069	0.169	0.169	0.000	0.000	0.000	0.000
95	A	52	ASP	-1	-0.871	-0.795	6.351	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	53	VAL	0	0.047	-0.088	9.403	0.235	0.235	0.000	0.000	0.000	0.000
97	A	53	VAL	0	-0.094	0.091	9.866	0.009	0.009	0.000	0.000	0.000	0.000
98	A	54	VAL	0	0.100	-0.112	11.956	-0.185	-0.185	0.000	0.000	0.000	0.000
99	A	54	VAL	0	-0.079	0.114	14.531	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	55	LEU	0	0.105	-0.085	14.884	0.088	0.088	0.000	0.000	0.000	0.000
101	A	55	LEU	0	-0.108	0.086	13.526	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	56	LEU	0	0.034	-0.135	16.747	-0.064	-0.064	0.000	0.000	0.000	0.000
103	A	56	LEU	0	-0.033	0.141	19.517	0.002	0.002	0.000	0.000	0.000	0.000
104	A	57	GLY	0	0.021	-0.099	20.353	0.018	0.018	0.000	0.000	0.000	0.000
105	A	58	PRO	0	0.019	-0.013	22.311	0.015	0.015	0.000	0.000	0.000	0.000
106	A	59	GLN	0	0.062	-0.015	25.438	0.018	0.018	0.000	0.000	0.000	0.000
107	A	59	GLN	0	-0.016	0.110	25.040	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	60	ILE	0	0.008	-0.085	25.675	0.012	0.012	0.000	0.000	0.000	0.000
109	A	60	ILE	0	-0.084	0.103	22.265	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	61	ALA	0	0.194	-0.069	25.494	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	61	ALA	0	-0.073	0.094	26.444	0.003	0.003	0.000	0.000	0.000	0.000
112	A	62	TYR	0	0.042	-0.109	26.521	0.010	0.010	0.000	0.000	0.000	0.000
113	A	62	TYR	0	-0.065	0.103	30.414	0.000	0.000	0.000	0.000	0.000	0.000
114	A	63	MET	0	0.059	-0.121	26.552	0.015	0.015	0.000	0.000	0.000	0.000
115	A	63	MET	0	-0.051	0.115	25.673	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	64	LEU	0	0.071	-0.078	24.165	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	64	LEU	0	-0.095	0.106	22.290	0.000	0.000	0.000	0.000	0.000	0.000
118	A	65	PRO	0	-0.010	-0.135	24.640	0.003	0.003	0.000	0.000	0.000	0.000
119	A	66	GLU	0	0.045	-0.047	26.635	0.013	0.013	0.000	0.000	0.000	0.000
120	A	66	GLU	-1	-0.970	-0.833	27.036	-0.096	-0.096	0.000	0.000	0.000	0.000
121	A	67	ILE	0	0.143	-0.048	22.466	0.002	0.002	0.000	0.000	0.000	0.000
122	A	67	ILE	0	-0.094	0.087	20.466	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	68	GLN	0	0.072	-0.110	21.888	-0.014	-0.014	0.000	0.000	0.000	0.000
124	A	68	GLN	0	-0.121	0.081	21.854	0.005	0.005	0.000	0.000	0.000	0.000
125	A	69	ARG	0	0.055	-0.093	22.940	0.014	0.014	0.000	0.000	0.000	0.000
126	A	69	ARG	1	0.863	1.042	26.803	0.042	0.042	0.000	0.000	0.000	0.000
127	A	70	LEU	0	0.093	-0.059	23.417	0.015	0.015	0.000	0.000	0.000	0.000
128	A	70	LEU	0	-0.127	0.092	22.218	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	71	LEU	0	-0.049	-0.130	19.007	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	71	LEU	0	-0.092	0.086	17.049	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	72	PRO	0	0.079	-0.085	19.675	0.018	0.018	0.000	0.000	0.000	0.000
132	A	73	ASN	0	0.044	0.039	17.948	0.032	0.032	0.000	0.000	0.000	0.000
133	A	73	ASN	0	-0.095	0.047	16.767	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	74	LYS	0	0.038	-0.150	15.145	0.062	0.062	0.000	0.000	0.000	0.000
135	A	74	LYS	1	0.807	1.039	11.897	0.193	0.193	0.000	0.000	0.000	0.000
136	A	75	PRO	0	-0.016	-0.059	13.603	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	76	VAL	0	0.116	-0.021	15.560	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	76	VAL	0	-0.098	0.093	17.717	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	77	GLU	0	0.013	-0.093	17.937	0.027	0.027	0.000	0.000	0.000	0.000
140	A	77	GLU	-1	-0.981	-0.858	17.202	0.082	0.082	0.000	0.000	0.000	0.000
141	A	78	VAL	0	0.057	-0.116	19.161	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	78	VAL	0	-0.044	0.113	23.044	0.001	0.001	0.000	0.000	0.000	0.000
143	A	79	ILE	0	0.070	-0.078	19.849	0.031	0.031	0.000	0.000	0.000	0.000
144	A	79	ILE	0	-0.109	0.068	17.870	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	80	ASP	0	0.111	-0.093	20.579	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	80	ASP	-1	-0.892	-0.814	22.367	-0.035	-0.035	0.000	0.000	0.000	0.000
147	A	81	SER	0	0.063	-0.062	23.175	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	81	SER	0	-0.029	0.070	27.096	0.004	0.004	0.000	0.000	0.000	0.000
149	A	82	LEU	0	0.114	-0.091	25.882	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	82	LEU	0	-0.083	0.118	26.508	0.002	0.002	0.000	0.000	0.000	0.000
151	A	83	LEU	0	0.062	-0.134	21.910	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	83	LEU	0	-0.095	0.102	20.060	0.000	0.000	0.000	0.000	0.000	0.000
153	A	84	TYR	0	0.094	-0.080	22.005	-0.019	-0.019	0.000	0.000	0.000	0.000
154	A	84	TYR	0	-0.113	0.069	21.078	0.006	0.006	0.000	0.000	0.000	0.000
155	A	85	GLY	0	-0.051	-0.120	22.968	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	86	LYS	0	0.107	0.017	25.608	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	86	LYS	1	0.787	1.017	24.117	0.059	0.059	0.000	0.000	0.000	0.000
158	A	87	VAL	0	0.020	-0.096	22.020	0.005	0.005	0.000	0.000	0.000	0.000
159	A	87	VAL	0	-0.132	0.086	21.074	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	88	ASP	0	0.125	-0.109	20.839	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	88	ASP	-1	-0.934	-0.800	20.334	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	89	GLY	0	0.049	-0.096	17.032	0.000	0.000	0.000	0.000	0.000	0.000
163	A	90	LEU	0	0.139	0.016	15.550	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	90	LEU	0	-0.111	0.099	15.195	0.008	0.008	0.000	0.000	0.000	0.000
165	A	91	GLY	0	-0.013	-0.122	15.895	0.036	0.036	0.000	0.000	0.000	0.000
166	A	92	VAL	0	0.103	0.013	16.543	0.058	0.058	0.000	0.000	0.000	0.000
167	A	92	VAL	0	-0.027	0.116	15.309	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	93	LEU	0	0.120	-0.099	12.447	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	93	LEU	0	-0.113	0.105	9.321	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	94	LYS	0	0.015	-0.107	12.272	0.068	0.068	0.000	0.000	0.000	0.000
171	A	94	LYS	1	0.873	1.048	15.341	-0.102	-0.102	0.000	0.000	0.000	0.000
172	A	95	ALA	0	0.100	-0.097	14.366	0.096	0.096	0.000	0.000	0.000	0.000
173	A	95	ALA	0	-0.057	0.125	16.512	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	96	ALA	0	0.126	-0.076	11.985	0.074	0.074	0.000	0.000	0.000	0.000
175	A	96	ALA	0	-0.060	0.105	11.386	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	97	VAL	0	0.090	-0.102	9.889	0.037	0.037	0.000	0.000	0.000	0.000
177	A	97	VAL	0	-0.109	0.094	8.593	0.022	0.022	0.000	0.000	0.000	0.000
178	A	98	ALA	0	0.053	-0.103	10.807	0.178	0.178	0.000	0.000	0.000	0.000
179	A	98	ALA	0	-0.074	0.097	15.557	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	99	ALA	0	0.080	-0.109	14.263	0.086	0.086	0.000	0.000	0.000	0.000
181	A	99	ALA	0	-0.024	0.132	13.862	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	100	ILE	0	0.069	-0.088	10.074	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	100	ILE	0	-0.113	0.074	7.551	0.055	0.055	0.000	0.000	0.000	0.000
184	A	101	LYS	0	0.086	-0.060	11.595	0.121	0.121	0.000	0.000	0.000	0.000
185	A	101	LYS	1	0.831	1.012	11.445	-0.800	-0.800	0.000	0.000	0.000	0.000
186	A	102	LYS	0	0.109	-0.086	13.168	0.031	0.031	0.000	0.000	0.000	0.000
187	A	102	LYS	1	0.840	1.062	16.683	-0.209	-0.209	0.000	0.000	0.000	0.000
188	A	103	ALA	0	0.056	-0.098	14.718	-0.047	-0.047	0.000	0.000	0.000	0.000
189	A	103	ALA	0	-0.057	0.105	13.766	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	104	ALA	0	0.053	-0.099	13.133	-0.089	-0.089	0.000	0.000	0.000	0.000
191	A	104	ALA	0	-0.107	0.086	12.318	0.057	0.057	0.000	0.000	0.000	0.000
192	A	105	ALA	0	-0.085	-0.126	14.479	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	105	ALA	0	0.014	0.015	16.868	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LYS)