FMO DATABASE

FMODB ID: RYLL8

Calculation Name: 2D1H-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

PDB ID: 2D1H

Chain ID: A

ChEMBL ID:

UniProt ID: F9VNN8

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	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	200
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-788849.865508
FMO2-HF: Nuclear repulsion	746698.454058
FMO2-HF: Total energy	-42151.41145
FMO2-MP2: Total energy	-42270.293157

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-3.412	0.966	0.002	-2.133	-2.246	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.192 / q_NPA : 0.045

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	2	MET	0	-0.037	0.099	3.718	-0.021	0.508	0.013	-0.195	-0.347	0.000
5	A	3	LYS	0	0.169	-0.057	3.873	-2.745	0.111	-0.018	-1.742	-1.096	0.006
6	A	3	LYS	1	0.726	1.013	8.130	1.156	1.156	0.000	0.000	0.000	0.000
7	A	4	GLU	0	0.042	-0.131	7.187	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	4	GLU	-1	-0.860	-0.790	7.970	-0.925	-0.925	0.000	0.000	0.000	0.000
9	A	5	LYS	0	0.077	-0.145	5.943	0.350	0.350	0.000	0.000	0.000	0.000
10	A	5	LYS	1	0.863	1.047	5.032	0.442	0.442	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.009	-0.059	6.677	0.302	0.302	0.000	0.000	0.000	0.000
12	A	6	LEU	0	-0.084	0.108	4.615	-0.148	-0.104	-0.001	-0.009	-0.033	0.000
13	A	7	GLU	0	0.148	-0.089	7.340	0.182	0.182	0.000	0.000	0.000	0.000
14	A	7	GLU	-1	-0.880	-0.784	11.497	-0.490	-0.490	0.000	0.000	0.000	0.000
15	A	8	SER	0	0.026	-0.079	9.808	0.084	0.084	0.000	0.000	0.000	0.000
16	A	8	SER	0	-0.085	0.030	8.689	0.126	0.126	0.000	0.000	0.000	0.000
17	A	9	LYS	0	0.098	-0.056	8.325	0.197	0.197	0.000	0.000	0.000	0.000
18	A	9	LYS	1	0.726	0.958	3.695	1.346	1.468	0.011	-0.022	-0.111	0.001
19	A	10	LYS	0	0.091	-0.109	9.732	-0.036	-0.036	0.000	0.000	0.000	0.000
20	A	10	LYS	1	0.770	1.006	12.696	0.401	0.401	0.000	0.000	0.000	0.000
21	A	11	ASP	0	0.119	-0.099	12.328	-0.026	-0.026	0.000	0.000	0.000	0.000
22	A	11	ASP	-1	-0.911	-0.788	14.803	-0.135	-0.135	0.000	0.000	0.000	0.000
23	A	12	GLU	0	0.049	-0.136	11.520	0.010	0.010	0.000	0.000	0.000	0.000
24	A	12	GLU	-1	-0.905	-0.817	10.563	0.016	0.016	0.000	0.000	0.000	0.000
25	A	13	ILE	0	0.091	-0.070	11.074	0.079	0.079	0.000	0.000	0.000	0.000
26	A	13	ILE	0	-0.118	0.069	7.773	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	14	ARG	0	0.108	-0.109	11.818	0.005	0.005	0.000	0.000	0.000	0.000
28	A	14	ARG	1	0.745	0.985	15.731	0.189	0.189	0.000	0.000	0.000	0.000
29	A	15	CYS	0	0.084	-0.103	15.467	0.005	0.005	0.000	0.000	0.000	0.000
30	A	15	CYS	0	-0.128	0.113	16.267	0.015	0.015	0.000	0.000	0.000	0.000
31	A	16	CYS	0	0.063	-0.144	13.916	0.031	0.031	0.000	0.000	0.000	0.000
32	A	16	CYS	0	-0.291	0.185	13.096	0.016	0.016	0.000	0.000	0.000	0.000
33	A	17	TYR	0	0.013	-0.118	14.976	0.045	0.045	0.000	0.000	0.000	0.000
34	A	17	TYR	0	-0.098	0.025	10.763	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	18	LYS	0	0.026	-0.066	16.115	0.003	0.003	0.000	0.000	0.000	0.000
36	A	18	LYS	1	0.857	1.053	19.215	0.052	0.052	0.000	0.000	0.000	0.000
37	A	19	ILE	0	0.079	-0.082	18.152	0.021	0.021	0.000	0.000	0.000	0.000
38	A	19	ILE	0	-0.124	0.075	14.960	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	20	THR	0	0.032	-0.108	19.301	0.014	0.014	0.000	0.000	0.000	0.000
40	A	20	THR	0	-0.075	0.026	21.899	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	21	ASP	0	0.202	-0.074	19.121	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	21	ASP	-1	-0.913	-0.796	19.748	-0.205	-0.205	0.000	0.000	0.000	0.000
43	A	22	THR	0	-0.038	-0.106	19.484	-0.037	-0.037	0.000	0.000	0.000	0.000
44	A	22	THR	0	-0.037	0.052	22.583	0.006	0.006	0.000	0.000	0.000	0.000
45	A	23	ASP	0	0.118	-0.068	19.199	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	23	ASP	-1	-0.848	-0.750	18.558	-0.271	-0.271	0.000	0.000	0.000	0.000
47	A	24	VAL	0	0.068	-0.107	15.310	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	24	VAL	0	-0.083	0.125	13.611	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	25	ALA	0	0.118	-0.089	15.200	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	25	ALA	0	-0.040	0.111	18.934	0.012	0.012	0.000	0.000	0.000	0.000
51	A	26	VAL	0	0.043	-0.096	17.359	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	26	VAL	0	-0.078	0.093	18.556	0.005	0.005	0.000	0.000	0.000	0.000
53	A	27	LEU	0	0.129	-0.097	14.127	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	27	LEU	0	-0.103	0.098	11.303	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	28	LEU	0	0.059	-0.127	12.433	-0.125	-0.125	0.000	0.000	0.000	0.000
56	A	28	LEU	0	-0.102	0.120	10.568	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	29	LYS	0	0.120	-0.085	13.434	-0.075	-0.075	0.000	0.000	0.000	0.000
58	A	29	LYS	1	0.716	0.995	17.992	0.464	0.464	0.000	0.000	0.000	0.000
59	A	30	MET	0	0.086	-0.110	16.146	0.019	0.019	0.000	0.000	0.000	0.000
60	A	30	MET	0	-0.107	0.073	15.707	0.024	0.024	0.000	0.000	0.000	0.000
61	A	31	VAL	0	0.053	-0.091	11.429	0.054	0.054	0.000	0.000	0.000	0.000
62	A	31	VAL	0	-0.107	0.078	9.392	-0.049	-0.049	0.000	0.000	0.000	0.000
63	A	32	GLU	0	0.005	-0.107	12.717	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	32	GLU	-1	-0.880	-0.788	13.868	-0.500	-0.500	0.000	0.000	0.000	0.000
65	A	33	ILE	0	0.113	-0.094	14.394	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	33	ILE	0	-0.138	0.063	17.461	0.023	0.023	0.000	0.000	0.000	0.000
67	A	34	GLU	0	-0.005	-0.103	15.521	0.058	0.058	0.000	0.000	0.000	0.000
68	A	34	GLU	-1	-0.920	-0.806	13.023	-1.003	-1.003	0.000	0.000	0.000	0.000
69	A	35	LYS	0	0.080	-0.101	16.267	0.026	0.026	0.000	0.000	0.000	0.000
70	A	35	LYS	1	0.828	1.033	20.368	0.381	0.381	0.000	0.000	0.000	0.000
71	A	36	PRO	0	0.003	-0.103	19.481	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	37	ILE	0	0.042	-0.023	21.273	0.026	0.026	0.000	0.000	0.000	0.000
73	A	37	ILE	0	-0.070	0.136	20.445	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	38	THR	0	0.021	-0.110	23.018	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	38	THR	0	-0.082	0.041	27.204	0.010	0.010	0.000	0.000	0.000	0.000
76	A	39	SER	0	0.056	-0.066	25.155	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	39	SER	0	-0.047	0.043	26.281	0.008	0.008	0.000	0.000	0.000	0.000
78	A	40	GLU	0	-0.008	-0.130	26.224	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	40	GLU	-1	-0.823	-0.809	29.347	-0.223	-0.223	0.000	0.000	0.000	0.000
80	A	41	GLU	0	0.090	-0.067	26.216	0.016	0.016	0.000	0.000	0.000	0.000
81	A	41	GLU	-1	-0.820	-0.793	25.531	-0.308	-0.308	0.000	0.000	0.000	0.000
82	A	42	LEU	0	0.105	-0.079	23.660	0.003	0.003	0.000	0.000	0.000	0.000
83	A	42	LEU	0	-0.086	0.079	20.449	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	43	ALA	0	0.088	-0.079	24.524	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	43	ALA	0	-0.089	0.091	28.448	0.003	0.003	0.000	0.000	0.000	0.000
86	A	44	ASP	0	0.047	-0.098	27.622	0.010	0.010	0.000	0.000	0.000	0.000
87	A	44	ASP	-1	-0.891	-0.801	28.643	-0.196	-0.196	0.000	0.000	0.000	0.000
88	A	45	ILE	0	0.055	-0.081	24.388	0.022	0.022	0.000	0.000	0.000	0.000
89	A	45	ILE	0	-0.097	0.072	22.352	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	46	PHE	0	0.024	-0.092	24.855	0.006	0.006	0.000	0.000	0.000	0.000
91	A	46	PHE	0	-0.129	0.048	19.600	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	47	LYS	0	0.140	-0.056	25.775	0.008	0.008	0.000	0.000	0.000	0.000
93	A	47	LYS	1	0.729	0.991	29.473	0.192	0.192	0.000	0.000	0.000	0.000
94	A	48	LEU	0	0.054	-0.113	27.801	0.016	0.016	0.000	0.000	0.000	0.000
95	A	48	LEU	0	-0.085	0.087	25.156	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	49	SER	0	0.114	-0.048	29.154	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	49	SER	0	-0.029	0.073	31.617	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	50	LYS	0	0.186	-0.067	29.130	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	50	LYS	1	0.765	1.022	29.732	0.192	0.192	0.000	0.000	0.000	0.000
100	A	51	THR	0	0.007	-0.110	28.762	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	51	THR	0	-0.023	0.081	31.185	0.003	0.003	0.000	0.000	0.000	0.000
102	A	52	THR	0	0.001	-0.088	28.190	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	52	THR	0	-0.023	0.074	26.460	0.005	0.005	0.000	0.000	0.000	0.000
104	A	53	VAL	0	0.125	-0.066	24.661	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	53	VAL	0	-0.106	0.118	23.752	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	54	GLU	0	0.145	-0.096	24.069	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	54	GLU	-1	-0.933	-0.809	26.942	-0.198	-0.198	0.000	0.000	0.000	0.000
108	A	55	ASN	0	0.016	-0.094	25.167	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	55	ASN	0	-0.053	0.090	26.514	0.002	0.002	0.000	0.000	0.000	0.000
110	A	56	SER	0	0.074	-0.069	21.961	0.009	0.009	0.000	0.000	0.000	0.000
111	A	56	SER	0	-0.044	0.054	20.879	0.002	0.002	0.000	0.000	0.000	0.000
112	A	57	LEU	0	0.057	-0.102	20.524	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	57	LEU	0	-0.099	0.083	20.020	0.000	0.000	0.000	0.000	0.000	0.000
114	A	58	LYS	0	0.122	-0.089	20.876	-0.029	-0.029	0.000	0.000	0.000	0.000
115	A	58	LYS	1	0.731	1.014	24.666	0.205	0.205	0.000	0.000	0.000	0.000
116	A	59	LYS	0	0.116	-0.094	21.061	0.005	0.005	0.000	0.000	0.000	0.000
117	A	59	LYS	1	0.773	1.034	19.483	0.210	0.210	0.000	0.000	0.000	0.000
118	A	60	LEU	0	0.085	-0.095	17.016	0.010	0.010	0.000	0.000	0.000	0.000
119	A	60	LEU	0	-0.077	0.095	15.190	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	61	ILE	0	0.061	-0.070	16.877	-0.064	-0.064	0.000	0.000	0.000	0.000
121	A	61	ILE	0	-0.104	0.061	20.106	0.009	0.009	0.000	0.000	0.000	0.000
122	A	62	GLU	0	0.036	-0.098	19.065	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	62	GLU	-1	-0.893	-0.808	20.268	-0.194	-0.194	0.000	0.000	0.000	0.000
124	A	63	LEU	0	-0.008	-0.114	16.253	0.042	0.042	0.000	0.000	0.000	0.000
125	A	63	LEU	0	-0.088	0.099	15.169	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	64	GLY	0	0.003	-0.119	15.100	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	65	LEU	0	0.059	0.006	12.913	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	65	LEU	0	-0.097	0.093	10.782	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	66	VAL	0	0.056	-0.081	13.791	-0.123	-0.123	0.000	0.000	0.000	0.000
130	A	66	VAL	0	-0.078	0.080	15.556	0.007	0.007	0.000	0.000	0.000	0.000
131	A	67	VAL	0	0.115	-0.117	16.653	0.053	0.053	0.000	0.000	0.000	0.000
132	A	67	VAL	0	-0.057	0.135	17.095	0.005	0.005	0.000	0.000	0.000	0.000
133	A	68	ARG	0	0.163	-0.079	19.455	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	68	ARG	1	0.799	1.050	23.211	0.233	0.233	0.000	0.000	0.000	0.000
135	A	69	THR	0	-0.015	-0.128	23.056	0.017	0.017	0.000	0.000	0.000	0.000
136	A	69	THR	0	-0.014	0.104	22.891	0.000	0.000	0.000	0.000	0.000	0.000
137	A	70	LYS	0	0.137	-0.066	25.355	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	70	LYS	1	0.844	1.070	29.640	0.166	0.166	0.000	0.000	0.000	0.000
139	A	71	THR	0	-0.099	-0.164	29.120	0.010	0.010	0.000	0.000	0.000	0.000
140	A	71	THR	0	0.064	0.059	27.682	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	79	PRO	0	0.019	-0.022	34.982	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	80	LYS	0	0.051	0.015	31.009	0.004	0.004	0.000	0.000	0.000	0.000
143	A	80	LYS	1	0.856	1.073	29.767	0.217	0.217	0.000	0.000	0.000	0.000
144	A	81	TYR	0	0.101	-0.089	28.105	0.003	0.003	0.000	0.000	0.000	0.000
145	A	81	TYR	0	-0.102	0.086	27.492	0.001	0.001	0.000	0.000	0.000	0.000
146	A	82	TYR	0	0.104	-0.086	24.994	0.004	0.004	0.000	0.000	0.000	0.000
147	A	82	TYR	0	-0.097	0.090	23.990	0.012	0.012	0.000	0.000	0.000	0.000
148	A	83	TYR	0	0.084	-0.080	21.531	0.012	0.012	0.000	0.000	0.000	0.000
149	A	83	TYR	0	-0.070	0.084	20.661	0.013	0.013	0.000	0.000	0.000	0.000
150	A	84	SER	0	0.067	-0.072	18.171	0.002	0.002	0.000	0.000	0.000	0.000
151	A	84	SER	0	0.007	0.082	17.921	0.024	0.024	0.000	0.000	0.000	0.000
152	A	85	ILE	0	0.094	-0.096	13.555	0.083	0.083	0.000	0.000	0.000	0.000
153	A	85	ILE	0	-0.084	0.131	11.466	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	86	SER	0	0.012	-0.100	13.701	0.043	0.043	0.000	0.000	0.000	0.000
155	A	86	SER	0	-0.035	0.061	12.731	0.023	0.023	0.000	0.000	0.000	0.000
156	A	87	SER	0	0.109	-0.054	12.137	-0.203	-0.203	0.000	0.000	0.000	0.000
157	A	87	SER	0	-0.019	0.084	12.524	0.070	0.070	0.000	0.000	0.000	0.000
158	A	88	ASN	0	0.004	-0.077	9.316	-0.186	-0.186	0.000	0.000	0.000	0.000
159	A	88	ASN	0	-0.076	0.064	9.792	0.008	0.008	0.000	0.000	0.000	0.000
160	A	89	ILE	0	0.124	-0.105	9.067	0.054	0.054	0.000	0.000	0.000	0.000
161	A	89	ILE	0	-0.051	0.123	7.909	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	90	LEU	0	0.064	-0.120	4.819	0.428	0.447	-0.002	-0.006	-0.011	0.000
163	A	90	LEU	0	-0.045	0.115	3.668	-0.125	-0.001	-0.001	0.040	-0.163	0.000
164	A	91	GLU	0	0.074	-0.098	4.488	-0.834	-0.723	-0.001	-0.026	-0.084	0.000
165	A	91	GLU	-1	-0.941	-0.830	4.366	0.716	0.859	-0.001	-0.012	-0.130	0.000
166	A	92	LYS	0	0.109	-0.089	6.167	0.616	0.616	0.000	0.000	0.000	0.000
167	A	92	LYS	1	0.761	1.025	9.573	0.449	0.449	0.000	0.000	0.000	0.000
168	A	93	ILE	0	0.117	-0.078	6.911	0.468	0.468	0.000	0.000	0.000	0.000
169	A	93	ILE	0	-0.072	0.093	5.970	-0.108	-0.108	0.000	0.000	0.000	0.000
170	A	94	ARG	0	0.096	-0.097	5.115	0.027	0.063	-0.002	-0.005	-0.029	0.000
171	A	94	ARG	1	0.865	1.061	3.846	-4.073	-3.718	0.006	-0.156	-0.205	0.001
172	A	95	ASN	0	0.091	-0.066	5.790	0.451	0.490	-0.002	0.000	-0.037	0.000
173	A	95	ASN	0	-0.146	0.050	8.201	0.191	0.191	0.000	0.000	0.000	0.000
174	A	96	ASP	0	0.066	-0.109	9.429	0.174	0.174	0.000	0.000	0.000	0.000
175	A	96	ASP	-1	-0.844	-0.749	10.275	-0.442	-0.442	0.000	0.000	0.000	0.000
176	A	97	LEU	0	0.062	-0.098	8.884	0.033	0.033	0.000	0.000	0.000	0.000
177	A	97	LEU	0	-0.059	0.106	6.593	0.004	0.004	0.000	0.000	0.000	0.000
178	A	98	LEU	0	0.081	-0.082	9.579	0.010	0.010	0.000	0.000	0.000	0.000
179	A	98	LEU	0	-0.061	0.102	8.538	0.058	0.058	0.000	0.000	0.000	0.000
180	A	99	ASN	0	0.125	-0.053	11.184	0.008	0.008	0.000	0.000	0.000	0.000
181	A	99	ASN	0	-0.166	0.023	12.937	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	100	CYS	0	0.098	-0.122	13.190	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	101	ALA	0	0.138	-0.100	13.368	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	101	ALA	0	-0.088	0.108	12.963	0.031	0.031	0.000	0.000	0.000	0.000
185	A	102	LYS	0	0.078	-0.097	14.814	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	102	LYS	1	0.706	0.991	15.982	-0.399	-0.399	0.000	0.000	0.000	0.000
187	A	103	ARG	0	0.059	-0.091	17.100	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	103	ARG	1	0.869	1.043	15.739	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	104	MET	0	0.114	-0.071	18.200	-0.031	-0.031	0.000	0.000	0.000	0.000
190	A	104	MET	0	-0.104	0.090	17.123	0.011	0.011	0.000	0.000	0.000	0.000
191	A	105	GLU	0	0.113	-0.088	18.936	-0.028	-0.028	0.000	0.000	0.000	0.000
192	A	105	GLU	-1	-0.909	-0.798	18.769	0.418	0.418	0.000	0.000	0.000	0.000
193	A	106	LEU	0	0.049	-0.110	20.583	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	106	LEU	0	-0.113	0.084	20.876	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	107	ALA	0	0.125	-0.080	22.520	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	107	ALA	0	-0.107	0.087	22.958	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	108	ALA	0	0.040	-0.116	23.821	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	108	ALA	0	-0.092	0.105	23.566	0.005	0.005	0.000	0.000	0.000	0.000
199	A	109	THR	0	-0.124	-0.170	25.355	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	109	THR	0	0.001	0.032	26.185	0.005	0.005	0.000	0.000	0.000	0.000

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