FMO DATABASE

FMODB ID: 6G4LZ

Calculation Name: 1U9P-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1U9P

Chain ID: A

ChEMBL ID:

UniProt ID: P03050

Base Structure: X-ray

Registration Date: 2025-07-08

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-780305.67973
FMO2-HF: Nuclear repulsion	740057.01399
FMO2-HF: Total energy	-40248.66574
FMO2-MP2: Total energy	-40365.837814

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:7:MET)

Summations of interaction energy for fragment #1(A:7:MET)

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.
-3.262	-1.241	0.002	-0.802	-1.222	0.005

Interaction energy analysis for fragmet #1(A:7:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.112 / q_NPA : -0.009

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	9	GLN	0	0.068	0.005	3.884	-3.964	-2.297	-0.007	-1.059	-0.601	0.006
5	A	9	GLN	0	-0.001	0.116	6.066	0.235	0.235	0.000	0.000	0.000	0.000
6	A	10	PHE	0	0.106	-0.084	6.834	0.499	0.499	0.000	0.000	0.000	0.000
7	A	10	PHE	0	-0.087	0.095	9.375	0.040	0.040	0.000	0.000	0.000	0.000
8	A	11	ASN	0	0.114	-0.067	9.965	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.170	0.040	13.361	-0.002	-0.002	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.132	-0.085	13.047	0.143	0.143	0.000	0.000	0.000	0.000
11	A	12	LEU	0	-0.105	0.097	13.706	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	13	ARG	0	0.112	-0.091	14.886	-0.011	-0.011	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.820	1.055	18.549	0.518	0.518	0.000	0.000	0.000	0.000
14	A	14	TRP	0	0.101	-0.084	18.575	0.019	0.019	0.000	0.000	0.000	0.000
15	A	14	TRP	0	-0.117	0.085	17.852	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	15	PRO	0	-0.030	-0.116	20.794	0.023	0.023	0.000	0.000	0.000	0.000
17	A	16	GLY	0	0.045	0.016	24.048	0.001	0.001	0.000	0.000	0.000	0.000
18	A	17	GLY	0	-0.031	-0.005	25.945	0.011	0.011	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.004	0.014	23.780	0.006	0.006	0.000	0.000	0.000	0.000
20	A	19	PRO	0	-0.011	-0.013	20.197	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	20	GLN	0	0.105	0.000	17.651	0.007	0.007	0.000	0.000	0.000	0.000
22	A	20	GLN	0	-0.032	0.126	16.785	-0.009	-0.009	0.000	0.000	0.000	0.000
23	A	21	PHE	0	0.026	-0.099	14.429	0.026	0.026	0.000	0.000	0.000	0.000
24	A	21	PHE	0	-0.073	0.096	13.755	0.008	0.008	0.000	0.000	0.000	0.000
25	A	22	ASN	0	0.205	-0.034	11.230	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	22	ASN	0	-0.114	0.064	9.221	-0.278	-0.278	0.000	0.000	0.000	0.000
27	A	23	LEU	0	0.019	-0.148	8.844	-0.105	-0.105	0.000	0.000	0.000	0.000
28	A	23	LEU	0	-0.080	0.125	8.890	0.038	0.038	0.000	0.000	0.000	0.000
29	A	24	ARG	0	0.052	-0.090	4.861	0.131	0.134	-0.002	-0.003	0.002	0.000
30	A	24	ARG	1	0.806	1.031	4.365	2.619	2.669	-0.001	-0.008	-0.041	0.000
31	A	25	TRP	0	0.111	-0.096	4.365	-0.725	-0.578	0.003	-0.021	-0.129	0.000
32	A	25	TRP	0	-0.077	0.105	6.173	0.353	0.353	0.000	0.000	0.000	0.000
33	A	26	PRO	0	0.076	-0.068	3.631	-1.267	-1.372	0.006	0.389	-0.291	-0.001
34	A	27	ARG	0	0.061	0.016	4.654	-0.608	-0.598	-0.002	-0.006	-0.002	0.000
35	A	27	ARG	1	0.846	0.996	3.808	-4.030	-3.781	0.005	-0.094	-0.160	0.000
36	A	28	GLU	0	0.055	-0.088	5.995	-0.351	-0.351	0.000	0.000	0.000	0.000
37	A	28	GLU	-1	-0.823	-0.754	6.179	1.801	1.801	0.000	0.000	0.000	0.000
38	A	29	VAL	0	0.090	-0.086	8.168	0.079	0.079	0.000	0.000	0.000	0.000
39	A	29	VAL	0	-0.085	0.088	8.274	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	30	LEU	0	0.150	-0.078	8.352	0.090	0.090	0.000	0.000	0.000	0.000
41	A	30	LEU	0	-0.121	0.084	7.718	-0.074	-0.074	0.000	0.000	0.000	0.000
42	A	31	ASP	0	0.032	-0.135	9.755	-0.045	-0.045	0.000	0.000	0.000	0.000
43	A	31	ASP	-1	-0.865	-0.773	9.494	-0.074	-0.074	0.000	0.000	0.000	0.000
44	A	32	LEU	0	0.101	-0.089	11.649	0.043	0.043	0.000	0.000	0.000	0.000
45	A	32	LEU	0	-0.068	0.122	13.410	0.006	0.006	0.000	0.000	0.000	0.000
46	A	33	VAL	0	0.031	-0.107	13.020	0.059	0.059	0.000	0.000	0.000	0.000
47	A	33	VAL	0	-0.097	0.065	12.386	-0.023	-0.023	0.000	0.000	0.000	0.000
48	A	34	ARG	0	0.071	-0.086	13.656	0.013	0.013	0.000	0.000	0.000	0.000
49	A	34	ARG	1	0.741	0.970	8.873	0.528	0.528	0.000	0.000	0.000	0.000
50	A	35	LYS	0	0.154	-0.048	15.401	0.004	0.004	0.000	0.000	0.000	0.000
51	A	35	LYS	1	0.879	1.073	16.940	0.034	0.034	0.000	0.000	0.000	0.000
52	A	36	VAL	0	0.087	-0.078	17.566	0.026	0.026	0.000	0.000	0.000	0.000
53	A	36	VAL	0	-0.108	0.078	17.967	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	37	ALA	0	0.130	-0.074	18.375	0.021	0.021	0.000	0.000	0.000	0.000
55	A	37	ALA	0	-0.110	0.058	18.281	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	38	GLU	0	0.042	-0.116	19.691	0.003	0.003	0.000	0.000	0.000	0.000
57	A	38	GLU	-1	-1.045	-0.866	20.130	-0.120	-0.120	0.000	0.000	0.000	0.000
58	A	39	GLU	0	0.071	-0.085	21.608	0.008	0.008	0.000	0.000	0.000	0.000
59	A	39	GLU	-1	-0.913	-0.803	22.299	-0.112	-0.112	0.000	0.000	0.000	0.000
60	A	40	ASN	0	0.031	-0.086	23.221	0.017	0.017	0.000	0.000	0.000	0.000
61	A	40	ASN	0	-0.150	0.030	22.264	0.017	0.017	0.000	0.000	0.000	0.000
62	A	41	GLY	0	0.053	-0.078	24.774	0.000	0.000	0.000	0.000	0.000	0.000
63	A	42	ARG	0	0.025	-0.014	22.870	0.003	0.003	0.000	0.000	0.000	0.000
64	A	42	ARG	1	0.795	1.018	22.252	0.236	0.236	0.000	0.000	0.000	0.000
65	A	43	SER	0	0.106	-0.032	20.786	0.003	0.003	0.000	0.000	0.000	0.000
66	A	43	SER	0	-0.061	0.047	20.445	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	44	VAL	0	0.149	-0.099	16.016	0.020	0.020	0.000	0.000	0.000	0.000
68	A	44	VAL	0	-0.060	0.113	13.894	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	45	ASN	0	0.126	-0.050	16.715	-0.048	-0.048	0.000	0.000	0.000	0.000
70	A	45	ASN	0	-0.120	0.048	17.361	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	46	SER	0	0.033	-0.081	17.648	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	46	SER	0	-0.059	0.066	21.834	0.007	0.007	0.000	0.000	0.000	0.000
73	A	47	GLU	0	0.102	-0.085	18.914	0.013	0.013	0.000	0.000	0.000	0.000
74	A	47	GLU	-1	-0.801	-0.723	17.987	-0.284	-0.284	0.000	0.000	0.000	0.000
75	A	48	ILE	0	0.036	-0.095	15.738	0.040	0.040	0.000	0.000	0.000	0.000
76	A	48	ILE	0	-0.075	0.078	13.021	-0.027	-0.027	0.000	0.000	0.000	0.000
77	A	49	TYR	0	0.094	-0.084	16.904	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	49	TYR	0	-0.064	0.093	20.134	0.001	0.001	0.000	0.000	0.000	0.000
79	A	50	GLN	0	0.036	-0.111	19.894	0.012	0.012	0.000	0.000	0.000	0.000
80	A	50	GLN	0	-0.056	0.106	21.717	0.018	0.018	0.000	0.000	0.000	0.000
81	A	51	ARG	0	0.127	-0.074	18.780	0.038	0.038	0.000	0.000	0.000	0.000
82	A	51	ARG	1	0.697	0.952	17.281	0.282	0.282	0.000	0.000	0.000	0.000
83	A	52	VAL	0	0.087	-0.088	19.330	0.030	0.030	0.000	0.000	0.000	0.000
84	A	52	VAL	0	-0.109	0.086	17.445	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	53	MET	0	0.130	-0.074	20.001	0.019	0.019	0.000	0.000	0.000	0.000
86	A	53	MET	0	-0.103	0.104	23.907	0.007	0.007	0.000	0.000	0.000	0.000
87	A	54	GLU	0	0.064	-0.131	23.456	0.021	0.021	0.000	0.000	0.000	0.000
88	A	54	GLU	-1	-0.919	-0.799	23.600	-0.204	-0.204	0.000	0.000	0.000	0.000
89	A	55	SER	0	0.007	-0.085	21.809	0.034	0.034	0.000	0.000	0.000	0.000
90	A	55	SER	0	-0.069	0.044	21.106	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	56	PHE	0	0.075	-0.100	23.233	0.022	0.022	0.000	0.000	0.000	0.000
92	A	56	PHE	0	-0.084	0.081	21.250	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	57	LYS	0	0.130	-0.075	25.512	0.017	0.017	0.000	0.000	0.000	0.000
94	A	57	LYS	1	0.761	1.005	27.515	0.181	0.181	0.000	0.000	0.000	0.000
95	A	58	LYS	0	0.054	-0.069	26.822	0.017	0.017	0.000	0.000	0.000	0.000
96	A	58	LYS	1	0.854	1.048	25.620	0.141	0.141	0.000	0.000	0.000	0.000
97	A	59	GLU	0	-0.002	-0.136	26.958	0.019	0.019	0.000	0.000	0.000	0.000
98	A	59	GLU	-1	-0.836	-0.755	24.358	-0.252	-0.252	0.000	0.000	0.000	0.000
99	A	60	GLY	0	0.021	-0.093	28.222	0.007	0.007	0.000	0.000	0.000	0.000
100	A	61	ARG	0	0.027	0.022	28.597	0.011	0.011	0.000	0.000	0.000	0.000
101	A	61	ARG	1	0.795	1.000	24.964	0.214	0.214	0.000	0.000	0.000	0.000
102	A	62	ILE	0	0.105	-0.041	29.676	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	62	ILE	0	-0.155	0.041	26.821	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	63	GLY	0	0.049	-0.095	30.661	0.009	0.009	0.000	0.000	0.000	0.000
105	A	64	GLY	0	0.005	-0.005	33.832	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	65	THR	0	0.001	0.015	34.772	0.010	0.010	0.000	0.000	0.000	0.000
107	A	65	THR	0	-0.056	0.044	32.805	0.002	0.002	0.000	0.000	0.000	0.000
108	A	66	GLY	0	0.027	-0.071	36.083	0.005	0.005	0.000	0.000	0.000	0.000
109	A	67	GLY	0	0.001	-0.021	35.553	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	68	SER	0	0.071	0.019	34.402	0.007	0.007	0.000	0.000	0.000	0.000
111	A	68	SER	0	-0.045	0.085	35.088	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	69	GLY	0	0.030	-0.047	30.756	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	70	GLY	0	-0.042	-0.033	29.797	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	71	GLY	0	0.018	0.001	25.879	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	72	ARG	0	0.072	-0.010	25.448	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	72	ARG	1	0.777	0.996	26.870	0.267	0.267	0.000	0.000	0.000	0.000
117	A	73	GLU	0	0.153	-0.100	26.773	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	73	GLU	-1	-0.937	-0.782	28.748	-0.201	-0.201	0.000	0.000	0.000	0.000
119	A	74	VAL	0	0.125	-0.097	24.345	0.008	0.008	0.000	0.000	0.000	0.000
120	A	74	VAL	0	-0.079	0.105	22.425	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	75	LEU	0	0.064	-0.113	22.325	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	75	LEU	0	-0.104	0.076	21.124	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	76	ASP	0	0.069	-0.097	22.907	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	76	ASP	-1	-0.865	-0.762	26.938	-0.273	-0.273	0.000	0.000	0.000	0.000
125	A	77	LEU	0	0.084	-0.108	24.943	0.002	0.002	0.000	0.000	0.000	0.000
126	A	77	LEU	0	-0.109	0.124	24.692	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	78	VAL	0	0.113	-0.101	19.955	0.017	0.017	0.000	0.000	0.000	0.000
128	A	78	VAL	0	-0.085	0.073	18.981	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	79	ARG	0	0.064	-0.065	20.430	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	79	ARG	1	0.818	1.032	21.044	0.424	0.424	0.000	0.000	0.000	0.000
131	A	80	LYS	0	0.154	-0.044	21.946	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	80	LYS	1	0.816	1.022	26.012	0.202	0.202	0.000	0.000	0.000	0.000
133	A	81	VAL	0	0.111	-0.078	23.148	0.016	0.016	0.000	0.000	0.000	0.000
134	A	81	VAL	0	-0.143	0.079	21.941	0.001	0.001	0.000	0.000	0.000	0.000
135	A	82	ALA	0	0.098	-0.098	19.013	0.021	0.021	0.000	0.000	0.000	0.000
136	A	82	ALA	0	-0.106	0.068	18.237	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	83	GLU	0	0.058	-0.101	19.934	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	83	GLU	-1	-1.041	-0.869	23.225	-0.249	-0.249	0.000	0.000	0.000	0.000
139	A	84	GLU	0	0.064	-0.114	22.590	0.013	0.013	0.000	0.000	0.000	0.000
140	A	84	GLU	-1	-0.929	-0.822	24.348	-0.210	-0.210	0.000	0.000	0.000	0.000
141	A	85	ASN	0	0.032	-0.059	20.609	0.029	0.029	0.000	0.000	0.000	0.000
142	A	85	ASN	0	-0.168	0.013	19.825	0.026	0.026	0.000	0.000	0.000	0.000
143	A	86	GLY	0	0.060	-0.079	20.209	0.004	0.004	0.000	0.000	0.000	0.000
144	A	87	ARG	0	0.028	-0.025	16.597	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	87	ARG	1	0.791	1.030	15.780	0.338	0.338	0.000	0.000	0.000	0.000
146	A	88	SER	0	0.118	-0.028	14.359	0.047	0.047	0.000	0.000	0.000	0.000
147	A	88	SER	0	-0.052	0.054	12.510	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	89	VAL	0	0.147	-0.081	15.264	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	89	VAL	0	-0.053	0.117	16.440	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	90	ASN	0	0.067	-0.089	11.719	0.065	0.065	0.000	0.000	0.000	0.000
151	A	90	ASN	0	-0.097	0.048	10.792	0.157	0.157	0.000	0.000	0.000	0.000
152	A	91	SER	0	-0.002	-0.085	11.458	-0.208	-0.208	0.000	0.000	0.000	0.000
153	A	91	SER	0	-0.018	0.090	11.978	0.063	0.063	0.000	0.000	0.000	0.000
154	A	92	GLU	0	0.146	-0.079	12.528	0.018	0.018	0.000	0.000	0.000	0.000
155	A	92	GLU	-1	-0.854	-0.750	17.143	-0.377	-0.377	0.000	0.000	0.000	0.000
156	A	93	ILE	0	0.062	-0.101	14.652	0.087	0.087	0.000	0.000	0.000	0.000
157	A	93	ILE	0	-0.084	0.081	13.609	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	94	TYR	0	0.060	-0.094	10.905	0.071	0.071	0.000	0.000	0.000	0.000
159	A	94	TYR	0	-0.083	0.072	8.522	-0.124	-0.124	0.000	0.000	0.000	0.000
160	A	95	GLN	0	0.061	-0.099	12.053	0.047	0.047	0.000	0.000	0.000	0.000
161	A	95	GLN	0	-0.054	0.104	13.411	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	96	ARG	0	0.107	-0.079	14.818	0.071	0.071	0.000	0.000	0.000	0.000
163	A	96	ARG	1	0.676	0.946	17.149	0.334	0.334	0.000	0.000	0.000	0.000
164	A	97	VAL	0	0.123	-0.087	14.277	0.096	0.096	0.000	0.000	0.000	0.000
165	A	97	VAL	0	-0.108	0.096	13.237	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	98	MET	0	0.104	-0.085	13.806	0.064	0.064	0.000	0.000	0.000	0.000
167	A	98	MET	0	-0.118	0.096	11.232	-0.013	-0.013	0.000	0.000	0.000	0.000
168	A	99	GLU	0	0.059	-0.094	14.620	0.070	0.070	0.000	0.000	0.000	0.000
169	A	99	GLU	-1	-0.868	-0.795	17.685	-0.170	-0.170	0.000	0.000	0.000	0.000
170	A	100	SER	0	0.015	-0.074	18.130	0.055	0.055	0.000	0.000	0.000	0.000
171	A	100	SER	0	-0.048	0.048	17.406	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	101	PHE	0	0.061	-0.104	16.859	0.035	0.035	0.000	0.000	0.000	0.000
173	A	101	PHE	0	-0.055	0.083	13.526	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	102	LYS	0	0.123	-0.078	18.235	0.037	0.037	0.000	0.000	0.000	0.000
175	A	102	LYS	1	0.778	0.997	16.368	0.132	0.132	0.000	0.000	0.000	0.000
176	A	103	LYS	0	0.028	-0.059	19.766	0.030	0.030	0.000	0.000	0.000	0.000
177	A	103	LYS	1	0.760	0.992	21.579	0.149	0.149	0.000	0.000	0.000	0.000
178	A	104	GLU	0	0.066	-0.106	21.795	0.016	0.016	0.000	0.000	0.000	0.000
179	A	104	GLU	-1	-0.845	-0.764	21.404	-0.187	-0.187	0.000	0.000	0.000	0.000
180	A	105	GLY	0	-0.002	-0.095	22.404	0.012	0.012	0.000	0.000	0.000	0.000
181	A	106	ARG	0	0.032	-0.002	19.417	0.030	0.030	0.000	0.000	0.000	0.000
182	A	106	ARG	1	0.693	0.936	18.750	0.120	0.120	0.000	0.000	0.000	0.000
183	A	107	ILE	0	-0.051	-0.115	16.290	0.024	0.024	0.000	0.000	0.000	0.000
184	A	107	ILE	0	0.008	0.014	14.444	-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:7:MET)