FMO DATABASE

FMODB ID: 37L6L

Calculation Name: 2R2C-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2R2C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9S3Q1

Base Structure: X-ray

Registration Date: 2025-07-09

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	OptH
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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1017897.565235
FMO2-HF: Nuclear repulsion	970228.560426
FMO2-HF: Total energy	-47669.004809
FMO2-MP2: Total energy	-47810.101575

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:36:LYS)

Summations of interaction energy for fragment #1(A:36: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.
-0.26	0.253	0.03	0.456	-1	0.002

Interaction energy analysis for fragmet #1(A:36:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.145 / q_NPA : 0.025

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	37	SER	0	0.022	0.093	4.231	0.845	1.082	0.000	-0.093	-0.144	0.000
5	A	38	TYR	0	-0.019	-0.113	3.814	-0.899	0.014	-0.013	-0.449	-0.452	0.002
6	A	38	TYR	0	-0.021	0.100	3.292	0.427	-0.210	0.043	0.998	-0.404	0.000
7	A	39	LYS	0	0.177	-0.062	6.650	0.332	0.332	0.000	0.000	0.000	0.000
8	A	39	LYS	1	0.866	1.074	10.793	0.471	0.471	0.000	0.000	0.000	0.000
9	A	40	THR	0	-0.053	-0.105	10.308	-0.246	-0.246	0.000	0.000	0.000	0.000
10	A	40	THR	0	-0.043	0.046	10.485	0.003	0.003	0.000	0.000	0.000	0.000
11	A	41	TRP	0	0.088	-0.060	12.559	0.067	0.067	0.000	0.000	0.000	0.000
12	A	41	TRP	0	-0.080	0.063	16.513	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	42	ASP	0	0.039	-0.096	16.247	0.004	0.004	0.000	0.000	0.000	0.000
14	A	42	ASP	-1	-0.927	-0.820	15.144	-0.401	-0.401	0.000	0.000	0.000	0.000
15	A	43	VAL	0	0.024	-0.116	18.134	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	43	VAL	0	-0.025	0.113	22.363	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	44	PRO	0	-0.025	-0.110	21.938	0.016	0.016	0.000	0.000	0.000	0.000
18	A	45	ILE	0	-0.041	-0.024	23.964	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	45	ILE	0	0.047	0.039	24.943	0.003	0.003	0.000	0.000	0.000	0.000
20	A	53	ALA	0	0.150	0.007	35.613	0.005	0.005	0.000	0.000	0.000	0.000
21	A	53	ALA	0	-0.062	0.105	34.974	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	54	LYS	0	0.015	-0.127	36.105	0.005	0.005	0.000	0.000	0.000	0.000
23	A	54	LYS	1	0.915	1.083	36.265	0.083	0.083	0.000	0.000	0.000	0.000
24	A	55	ILE	0	0.045	-0.075	35.490	0.007	0.007	0.000	0.000	0.000	0.000
25	A	55	ILE	0	-0.044	0.096	33.072	0.000	0.000	0.000	0.000	0.000	0.000
26	A	56	ASN	0	0.055	-0.109	34.232	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	56	ASN	0	-0.117	0.093	34.860	0.008	0.008	0.000	0.000	0.000	0.000
28	A	57	ILE	0	0.103	-0.102	30.787	0.009	0.009	0.000	0.000	0.000	0.000
29	A	57	ILE	0	-0.101	0.110	29.018	0.000	0.000	0.000	0.000	0.000	0.000
30	A	58	PHE	0	0.061	-0.091	31.657	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	58	PHE	0	-0.103	0.062	33.522	0.004	0.004	0.000	0.000	0.000	0.000
32	A	59	ALA	0	0.105	-0.111	28.410	0.003	0.003	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.038	0.117	27.862	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	60	VAL	0	0.020	-0.112	29.677	0.003	0.003	0.000	0.000	0.000	0.000
35	A	60	VAL	0	-0.040	0.105	30.690	0.002	0.002	0.000	0.000	0.000	0.000
36	A	61	ALA	0	0.081	-0.089	25.675	0.006	0.006	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.026	0.112	24.998	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	62	GLU	0	0.026	-0.117	27.121	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	62	GLU	-1	-1.001	-0.858	29.260	-0.218	-0.218	0.000	0.000	0.000	0.000
40	A	63	TYR	0	0.105	-0.105	25.754	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	63	TYR	0	-0.102	0.087	20.897	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.011	-0.092	26.541	0.022	0.022	0.000	0.000	0.000	0.000
43	A	64	THR	0	-0.044	0.046	28.148	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	65	ASP	0	0.048	-0.104	26.760	0.024	0.024	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.951	-0.840	26.260	-0.296	-0.296	0.000	0.000	0.000	0.000
46	A	66	THR	0	0.017	-0.081	24.492	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	66	THR	0	-0.036	0.072	22.559	0.004	0.004	0.000	0.000	0.000	0.000
48	A	67	GLN	0	0.045	-0.114	20.752	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.149	0.091	18.161	0.020	0.020	0.000	0.000	0.000	0.000
50	A	68	LYS	0	0.103	-0.122	21.357	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	68	LYS	1	0.883	1.083	22.233	0.399	0.399	0.000	0.000	0.000	0.000
52	A	69	ILE	0	0.056	-0.049	23.757	0.023	0.023	0.000	0.000	0.000	0.000
53	A	69	ILE	0	-0.069	0.096	21.327	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	70	LYS	0	0.168	-0.084	24.834	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.824	1.061	29.052	0.220	0.220	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.089	-0.100	26.296	0.000	0.000	0.000	0.000	0.000	0.000
57	A	71	VAL	0	-0.048	0.081	24.176	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	72	THR	0	0.123	-0.071	27.634	0.002	0.002	0.000	0.000	0.000	0.000
59	A	72	THR	0	-0.049	0.068	31.508	0.007	0.007	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.071	-0.097	29.648	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.045	0.101	27.463	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	74	LYS	0	0.119	-0.105	30.805	0.005	0.005	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.789	1.058	35.046	0.138	0.138	0.000	0.000	0.000	0.000
64	A	75	GLY	0	0.010	-0.083	33.599	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	76	LYS	0	0.113	0.004	34.774	0.004	0.004	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.816	1.053	38.439	0.101	0.101	0.000	0.000	0.000	0.000
67	A	77	ILE	0	0.168	-0.091	37.958	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.106	0.103	37.739	0.000	0.000	0.000	0.000	0.000	0.000
69	A	78	LEU	0	-0.009	-0.182	39.212	0.002	0.002	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.132	0.162	38.358	0.002	0.002	0.000	0.000	0.000	0.000
71	A	79	GLU	0	0.100	-0.131	41.259	0.002	0.002	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-1.004	-0.862	45.013	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	80	GLY	0	-0.035	-0.102	44.894	0.002	0.002	0.000	0.000	0.000	0.000
74	A	81	ASN	0	0.064	0.027	42.490	0.004	0.004	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.107	0.066	40.683	0.004	0.004	0.000	0.000	0.000	0.000
76	A	82	THR	0	0.044	-0.075	42.192	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.054	0.054	42.487	0.000	0.000	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.048	-0.134	37.664	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.066	0.128	34.352	0.000	0.000	0.000	0.000	0.000	0.000
80	A	84	PRO	0	-0.005	-0.091	35.721	0.002	0.002	0.000	0.000	0.000	0.000
81	A	85	LYS	0	0.193	0.046	35.671	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.856	1.064	33.981	0.095	0.095	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.049	-0.097	31.770	0.004	0.004	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.013	0.065	31.600	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	87	MET	0	0.067	-0.107	28.379	0.009	0.009	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.091	0.131	27.269	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.058	-0.084	27.825	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.051	0.093	27.474	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.095	-0.112	23.245	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	GLN	0	-0.097	0.103	21.195	0.018	0.018	0.000	0.000	0.000	0.000
91	A	90	VAL	0	0.072	-0.111	22.773	0.007	0.007	0.000	0.000	0.000	0.000
92	A	90	VAL	0	-0.100	0.107	22.235	0.001	0.001	0.000	0.000	0.000	0.000
93	A	91	TYR	0	0.047	-0.145	18.359	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	91	TYR	0	-0.065	0.100	17.367	0.002	0.002	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.150	-0.065	17.404	0.062	0.062	0.000	0.000	0.000	0.000
96	A	92	LEU	0	-0.112	0.100	15.741	0.001	0.001	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.010	-0.156	14.977	-0.107	-0.107	0.000	0.000	0.000	0.000
98	A	93	LEU	0	-0.047	0.121	15.780	0.001	0.001	0.000	0.000	0.000	0.000
99	A	94	GLU	0	0.130	-0.089	13.171	0.116	0.116	0.000	0.000	0.000	0.000
100	A	94	GLU	-1	-1.007	-0.863	11.791	-1.373	-1.373	0.000	0.000	0.000	0.000
101	A	95	ASP	0	0.083	-0.124	13.205	-0.146	-0.146	0.000	0.000	0.000	0.000
102	A	95	ASP	-1	-0.997	-0.817	15.931	-0.548	-0.548	0.000	0.000	0.000	0.000
103	A	96	LYS	0	-0.094	-0.128	10.513	0.037	0.037	0.000	0.000	0.000	0.000
104	A	96	LYS	1	0.994	0.991	8.793	1.125	1.125	0.000	0.000	0.000	0.000
105	A	114	ASN	0	0.186	0.066	13.347	0.064	0.064	0.000	0.000	0.000	0.000
106	A	114	ASN	0	-0.129	0.044	12.154	0.004	0.004	0.000	0.000	0.000	0.000
107	A	115	HIS	0	0.044	-0.114	13.437	-0.128	-0.128	0.000	0.000	0.000	0.000
108	A	115	HIS	0	-0.072	0.111	15.854	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	116	VAL	0	0.137	-0.096	10.286	0.149	0.149	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.105	0.108	8.382	-0.103	-0.103	0.000	0.000	0.000	0.000
111	A	117	LEU	0	0.135	-0.111	11.543	0.079	0.079	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.136	0.101	12.191	0.018	0.018	0.000	0.000	0.000	0.000
113	A	118	ARG	0	-0.012	-0.149	10.828	-0.287	-0.287	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.718	1.040	10.129	1.445	1.445	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.033	-0.099	12.561	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.138	0.009	15.470	0.017	0.017	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.107	0.113	17.874	0.004	0.004	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.045	-0.111	18.466	0.012	0.012	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.099	0.097	19.735	0.003	0.003	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.031	-0.101	21.163	0.011	0.011	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.082	0.050	23.675	-0.024	-0.024	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.050	-0.077	21.525	0.028	0.028	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.133	0.005	20.243	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.087	0.084	18.436	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.010	-0.129	21.055	0.019	0.019	0.000	0.000	0.000	0.000
126	A	125	TRP	0	-0.070	0.109	22.405	0.004	0.004	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.095	-0.032	23.367	0.016	0.016	0.000	0.000	0.000	0.000
128	A	127	GLU	0	0.032	-0.041	24.937	0.008	0.008	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.908	-0.754	28.298	-0.210	-0.210	0.000	0.000	0.000	0.000
130	A	128	GLU	0	0.235	-0.099	28.673	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	128	GLU	-1	-1.075	-0.847	32.889	-0.120	-0.120	0.000	0.000	0.000	0.000
132	A	129	PHE	0	0.045	-0.111	31.911	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	129	PHE	0	-0.082	0.085	31.635	0.000	0.000	0.000	0.000	0.000	0.000
134	A	130	VAL	0	0.046	-0.113	32.994	0.011	0.011	0.000	0.000	0.000	0.000
135	A	130	VAL	0	-0.100	0.091	35.326	0.000	0.000	0.000	0.000	0.000	0.000
136	A	131	ASN	0	0.151	-0.051	36.478	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	131	ASN	0	-0.047	0.087	39.187	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	132	LEU	0	-0.039	-0.110	37.927	0.002	0.002	0.000	0.000	0.000	0.000
139	A	132	LEU	0	-0.069	0.078	39.772	0.001	0.001	0.000	0.000	0.000	0.000
140	A	133	LYS	0	0.150	-0.075	36.654	0.003	0.003	0.000	0.000	0.000	0.000
141	A	133	LYS	1	0.875	1.088	34.102	0.156	0.156	0.000	0.000	0.000	0.000
142	A	134	ASP	0	0.019	-0.115	35.276	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	134	ASP	-1	-0.940	-0.822	35.948	-0.145	-0.145	0.000	0.000	0.000	0.000
144	A	135	TYR	0	0.026	-0.129	31.224	0.008	0.008	0.000	0.000	0.000	0.000
145	A	135	TYR	0	-0.094	0.072	30.462	0.001	0.001	0.000	0.000	0.000	0.000
146	A	136	LEU	0	0.146	-0.087	30.868	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	136	LEU	0	-0.139	0.088	30.783	0.002	0.002	0.000	0.000	0.000	0.000
148	A	137	TYR	0	0.016	-0.142	26.595	0.011	0.011	0.000	0.000	0.000	0.000
149	A	137	TYR	0	-0.111	0.054	25.723	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	138	THR	0	0.021	-0.067	26.219	0.002	0.002	0.000	0.000	0.000	0.000
151	A	138	THR	0	-0.029	0.075	26.787	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	139	TYR	0	0.060	-0.104	21.881	0.008	0.008	0.000	0.000	0.000	0.000
153	A	139	TYR	0	-0.025	0.114	17.033	-0.027	-0.027	0.000	0.000	0.000	0.000
154	A	140	ALA	0	0.147	-0.087	20.875	0.018	0.018	0.000	0.000	0.000	0.000
155	A	140	ALA	0	-0.136	0.094	20.538	0.006	0.006	0.000	0.000	0.000	0.000
156	A	141	VAL	0	0.065	-0.114	17.487	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	141	VAL	0	-0.074	0.111	16.539	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	142	GLU	0	0.049	-0.127	15.190	0.076	0.076	0.000	0.000	0.000	0.000
159	A	142	GLU	-1	-0.960	-0.814	14.638	-0.637	-0.637	0.000	0.000	0.000	0.000
160	A	143	PRO	0	0.036	-0.073	12.617	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	144	LEU	0	0.093	-0.015	7.939	0.193	0.193	0.000	0.000	0.000	0.000
162	A	144	LEU	0	-0.079	0.099	6.013	-0.112	-0.112	0.000	0.000	0.000	0.000
163	A	145	SER	0	0.053	-0.086	8.753	0.164	0.164	0.000	0.000	0.000	0.000
164	A	145	SER	0	-0.052	0.076	8.422	0.001	0.001	0.000	0.000	0.000	0.000
165	A	146	GLY	0	-0.027	-0.107	8.482	-0.281	-0.281	0.000	0.000	0.000	0.000
166	A	147	MET	0	0.043	0.018	10.591	0.101	0.101	0.000	0.000	0.000	0.000
167	A	147	MET	0	-0.095	0.078	8.488	-0.268	-0.268	0.000	0.000	0.000	0.000
168	A	148	SER	0	0.056	-0.070	11.454	0.053	0.053	0.000	0.000	0.000	0.000
169	A	148	SER	0	-0.043	0.063	15.901	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	149	PHE	0	0.091	-0.103	14.336	-0.119	-0.119	0.000	0.000	0.000	0.000
171	A	149	PHE	0	-0.058	0.123	16.575	0.002	0.002	0.000	0.000	0.000	0.000
172	A	150	VAL	0	0.052	-0.124	16.380	0.078	0.078	0.000	0.000	0.000	0.000
173	A	150	VAL	0	-0.090	0.106	16.128	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	151	ALA	0	0.157	-0.063	18.030	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	151	ALA	0	-0.058	0.107	21.914	0.011	0.011	0.000	0.000	0.000	0.000
176	A	152	GLU	0	0.025	-0.139	20.512	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	152	GLU	-1	-0.942	-0.839	21.589	-0.411	-0.411	0.000	0.000	0.000	0.000
178	A	153	ASN	0	0.095	-0.073	16.774	0.043	0.043	0.000	0.000	0.000	0.000
179	A	153	ASN	0	-0.127	0.075	15.546	0.057	0.057	0.000	0.000	0.000	0.000
180	A	154	TYR	0	0.109	-0.080	16.881	-0.075	-0.075	0.000	0.000	0.000	0.000
181	A	154	TYR	0	-0.093	0.075	13.919	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	155	SER	0	-0.049	-0.094	18.130	0.062	0.062	0.000	0.000	0.000	0.000
183	A	155	SER	0	0.016	0.098	18.785	0.015	0.015	0.000	0.000	0.000	0.000
184	A	156	ILE	0	0.045	-0.098	19.309	-0.067	-0.067	0.000	0.000	0.000	0.000
185	A	156	ILE	0	-0.068	0.089	20.644	0.006	0.006	0.000	0.000	0.000	0.000
186	A	157	VAL	0	0.145	-0.066	21.090	0.033	0.033	0.000	0.000	0.000	0.000
187	A	157	VAL	0	-0.083	0.109	19.875	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	158	ALA	0	0.096	-0.108	22.463	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	158	ALA	0	-0.058	0.103	25.899	0.004	0.004	0.000	0.000	0.000	0.000
190	A	159	PHE	0	0.005	-0.088	25.047	0.013	0.013	0.000	0.000	0.000	0.000
191	A	159	PHE	0	-0.061	0.082	21.103	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	160	VAL	0	0.119	-0.089	26.323	-0.012	-0.012	0.000	0.000	0.000	0.000
193	A	160	VAL	0	-0.094	0.106	30.008	0.002	0.002	0.000	0.000	0.000	0.000
194	A	161	TYR	0	0.065	-0.091	27.112	0.008	0.008	0.000	0.000	0.000	0.000
195	A	161	TYR	0	-0.158	0.037	24.766	0.000	0.000	0.000	0.000	0.000	0.000
196	A	162	ASP	0	0.160	-0.091	28.535	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	162	ASP	-1	-0.867	-0.774	30.902	-0.092	-0.092	0.000	0.000	0.000	0.000
198	A	163	VAL	0	0.051	-0.090	29.421	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	163	VAL	0	-0.114	0.065	29.990	0.001	0.001	0.000	0.000	0.000	0.000
200	A	164	GLN	0	-0.003	-0.100	29.601	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	164	GLN	0	-0.107	0.070	33.161	0.005	0.005	0.000	0.000	0.000	0.000
202	A	165	THR	0	0.066	-0.078	30.405	0.005	0.005	0.000	0.000	0.000	0.000
203	A	165	THR	0	-0.012	0.058	31.549	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	166	PHE	0	0.004	-0.080	26.315	0.006	0.006	0.000	0.000	0.000	0.000
205	A	166	PHE	0	-0.083	0.087	25.399	0.000	0.000	0.000	0.000	0.000	0.000
206	A	167	GLU	0	0.143	-0.112	26.677	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	167	GLU	-1	-1.014	-0.843	30.422	-0.090	-0.090	0.000	0.000	0.000	0.000
208	A	168	VAL	0	0.065	-0.106	26.699	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	168	VAL	0	-0.093	0.102	24.563	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	169	TYR	0	0.003	-0.126	27.982	0.006	0.006	0.000	0.000	0.000	0.000
211	A	169	TYR	0	-0.136	0.025	31.831	0.003	0.003	0.000	0.000	0.000	0.000
212	A	170	ASP	0	0.093	-0.099	29.701	0.011	0.011	0.000	0.000	0.000	0.000
213	A	170	ASP	-1	-0.840	-0.805	31.246	-0.162	-0.162	0.000	0.000	0.000	0.000
214	A	171	VAL	0	0.055	-0.114	26.345	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	171	VAL	0	-0.064	0.095	24.392	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	172	VAL	0	0.060	-0.102	26.612	0.015	0.015	0.000	0.000	0.000	0.000
217	A	172	VAL	0	-0.097	0.123	27.489	0.000	0.000	0.000	0.000	0.000	0.000
218	A	173	HIS	0	0.111	-0.092	24.217	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	173	HIS	0	-0.167	0.053	20.290	0.029	0.029	0.000	0.000	0.000	0.000
220	A	174	VAL	0	-0.022	-0.136	24.409	0.021	0.021	0.000	0.000	0.000	0.000
221	A	174	VAL	0	-0.059	0.118	25.393	0.002	0.002	0.000	0.000	0.000	0.000
222	A	175	LYS	0	0.162	-0.077	23.712	-0.041	-0.041	0.000	0.000	0.000	0.000
223	A	175	LYS	1	0.887	1.065	24.864	0.270	0.270	0.000	0.000	0.000	0.000
224	A	176	ILE	0	0.083	-0.094	23.524	0.023	0.023	0.000	0.000	0.000	0.000
225	A	176	ILE	0	-0.091	0.119	20.607	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	177	ASN	0	0.068	-0.094	24.743	-0.009	-0.009	0.000	0.000	0.000	0.000
227	A	177	ASN	0	-0.109	0.081	28.869	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	178	PRO	0	0.032	-0.097	27.679	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	179	GLN	0	0.126	0.026	28.772	0.008	0.008	0.000	0.000	0.000	0.000
230	A	179	GLN	0	-0.070	0.091	28.779	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	180	SER	0	-0.127	-0.151	30.911	0.008	0.008	0.000	0.000	0.000	0.000
232	A	180	SER	0	0.070	0.055	34.198	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:LYS)