FMO DATABASE

FMODB ID: N2K4Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1020299.676711
FMO2-HF: Nuclear repulsion	972629.296972
FMO2-HF: Total energy	-47670.379739
FMO2-MP2: Total energy	-47811.493539

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.
-1.368	0.402	0.045	-0.395	-1.42	0.005

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 : 0.137 / q_NPA : 0.023

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	0.019	0.089	4.585	0.616	0.924	-0.001	-0.135	-0.172	0.000
5	A	38	TYR	0	-0.022	-0.113	3.814	-1.399	0.428	-0.017	-1.040	-0.770	0.006
6	A	38	TYR	0	-0.038	0.098	3.567	-0.233	-0.598	0.063	0.780	-0.478	-0.001
7	A	39	LYS	0	0.173	-0.050	6.664	0.169	0.169	0.000	0.000	0.000	0.000
8	A	39	LYS	1	0.789	1.022	10.920	0.707	0.707	0.000	0.000	0.000	0.000
9	A	40	THR	0	-0.022	-0.117	10.308	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	40	THR	0	-0.038	0.073	10.468	-0.037	-0.037	0.000	0.000	0.000	0.000
11	A	41	TRP	0	0.089	-0.072	12.559	0.084	0.084	0.000	0.000	0.000	0.000
12	A	41	TRP	0	-0.054	0.086	16.440	-0.005	-0.005	0.000	0.000	0.000	0.000
13	A	42	ASP	0	0.013	-0.106	16.247	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	42	ASP	-1	-0.894	-0.819	15.237	-0.689	-0.689	0.000	0.000	0.000	0.000
15	A	43	VAL	0	0.059	-0.111	18.134	0.009	0.009	0.000	0.000	0.000	0.000
16	A	43	VAL	0	-0.039	0.129	22.332	0.001	0.001	0.000	0.000	0.000	0.000
17	A	44	PRO	0	-0.022	-0.118	21.938	0.004	0.004	0.000	0.000	0.000	0.000
18	A	45	ILE	0	-0.034	-0.021	23.987	0.010	0.010	0.000	0.000	0.000	0.000
19	A	45	ILE	0	0.043	0.038	24.601	0.002	0.002	0.000	0.000	0.000	0.000
20	A	53	ALA	0	0.153	0.000	35.649	0.003	0.003	0.000	0.000	0.000	0.000
21	A	53	ALA	0	-0.077	0.114	35.007	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	54	LYS	0	0.005	-0.127	36.128	0.007	0.007	0.000	0.000	0.000	0.000
23	A	54	LYS	1	0.823	1.028	34.956	0.139	0.139	0.000	0.000	0.000	0.000
24	A	55	ILE	0	0.076	-0.070	35.564	0.009	0.009	0.000	0.000	0.000	0.000
25	A	55	ILE	0	-0.068	0.098	33.048	0.000	0.000	0.000	0.000	0.000	0.000
26	A	56	ASN	0	0.056	-0.101	34.204	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	56	ASN	0	-0.172	0.069	34.197	0.010	0.010	0.000	0.000	0.000	0.000
28	A	57	ILE	0	0.122	-0.108	30.815	0.013	0.013	0.000	0.000	0.000	0.000
29	A	57	ILE	0	-0.123	0.107	29.053	0.001	0.001	0.000	0.000	0.000	0.000
30	A	58	PHE	0	0.072	-0.094	31.661	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	58	PHE	0	-0.116	0.075	33.538	0.003	0.003	0.000	0.000	0.000	0.000
32	A	59	ALA	0	0.115	-0.103	28.410	0.005	0.005	0.000	0.000	0.000	0.000
33	A	59	ALA	0	-0.040	0.105	27.846	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	60	VAL	0	0.021	-0.122	29.658	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	60	VAL	0	-0.046	0.114	30.698	0.002	0.002	0.000	0.000	0.000	0.000
36	A	61	ALA	0	0.104	-0.086	25.685	0.009	0.009	0.000	0.000	0.000	0.000
37	A	61	ALA	0	-0.040	0.114	24.988	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	62	GLU	0	0.030	-0.107	27.116	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	62	GLU	-1	-0.910	-0.827	29.268	-0.177	-0.177	0.000	0.000	0.000	0.000
40	A	63	TYR	0	0.103	-0.099	25.747	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	63	TYR	0	-0.120	0.080	20.886	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	64	THR	0	-0.002	-0.098	26.531	0.016	0.016	0.000	0.000	0.000	0.000
43	A	64	THR	0	-0.041	0.063	28.118	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	65	ASP	0	0.022	-0.098	26.738	0.020	0.020	0.000	0.000	0.000	0.000
45	A	65	ASP	-1	-0.886	-0.846	25.741	-0.198	-0.198	0.000	0.000	0.000	0.000
46	A	66	THR	0	0.000	-0.091	24.450	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	66	THR	0	-0.030	0.070	22.613	0.004	0.004	0.000	0.000	0.000	0.000
48	A	67	GLN	0	0.078	-0.069	20.820	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	67	GLN	0	-0.184	0.051	18.111	0.018	0.018	0.000	0.000	0.000	0.000
50	A	68	LYS	0	0.117	-0.093	21.351	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	68	LYS	1	0.774	1.048	20.956	0.290	0.290	0.000	0.000	0.000	0.000
52	A	69	ILE	0	0.074	-0.076	23.768	0.017	0.017	0.000	0.000	0.000	0.000
53	A	69	ILE	0	-0.079	0.104	21.358	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	70	LYS	0	0.187	-0.080	24.830	0.003	0.003	0.000	0.000	0.000	0.000
55	A	70	LYS	1	0.729	1.012	29.017	0.178	0.178	0.000	0.000	0.000	0.000
56	A	71	VAL	0	-0.054	-0.118	26.298	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	71	VAL	0	-0.074	0.100	24.217	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	72	THR	0	0.119	-0.082	27.636	0.005	0.005	0.000	0.000	0.000	0.000
59	A	72	THR	0	-0.041	0.073	31.480	0.005	0.005	0.000	0.000	0.000	0.000
60	A	73	VAL	0	0.057	-0.089	29.603	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	73	VAL	0	-0.057	0.099	27.437	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	74	LYS	0	0.127	-0.103	30.811	0.008	0.008	0.000	0.000	0.000	0.000
63	A	74	LYS	1	0.747	1.010	34.953	0.133	0.133	0.000	0.000	0.000	0.000
64	A	75	GLY	0	0.025	-0.081	33.605	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	76	LYS	0	0.103	-0.003	34.783	0.007	0.007	0.000	0.000	0.000	0.000
66	A	76	LYS	1	0.723	0.989	38.401	0.113	0.113	0.000	0.000	0.000	0.000
67	A	77	ILE	0	0.168	-0.087	37.967	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	77	ILE	0	-0.106	0.101	37.781	0.000	0.000	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.024	-0.136	39.224	0.005	0.005	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.127	0.136	38.304	0.001	0.001	0.000	0.000	0.000	0.000
71	A	79	GLU	0	0.099	-0.150	41.268	0.001	0.001	0.000	0.000	0.000	0.000
72	A	79	GLU	-1	-0.898	-0.794	44.927	-0.097	-0.097	0.000	0.000	0.000	0.000
73	A	80	GLY	0	-0.060	-0.097	44.904	0.000	0.000	0.000	0.000	0.000	0.000
74	A	81	ASN	0	0.078	0.046	42.606	0.004	0.004	0.000	0.000	0.000	0.000
75	A	81	ASN	0	-0.106	0.073	41.378	0.002	0.002	0.000	0.000	0.000	0.000
76	A	82	THR	0	0.017	-0.109	42.202	0.000	0.000	0.000	0.000	0.000	0.000
77	A	82	THR	0	-0.043	0.073	42.528	0.000	0.000	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.069	-0.125	37.679	0.000	0.000	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.065	0.122	34.309	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	84	PRO	0	-0.007	-0.094	35.787	0.005	0.005	0.000	0.000	0.000	0.000
81	A	85	LYS	0	0.167	0.058	35.695	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	85	LYS	1	0.734	0.981	34.073	0.115	0.115	0.000	0.000	0.000	0.000
83	A	86	SER	0	-0.027	-0.108	31.795	0.000	0.000	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.019	0.063	31.672	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	87	MET	0	0.047	-0.109	28.475	0.014	0.014	0.000	0.000	0.000	0.000
86	A	87	MET	0	-0.088	0.129	27.288	0.006	0.006	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.113	-0.078	27.861	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.097	0.093	27.514	0.001	0.001	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.095	-0.107	23.304	0.011	0.011	0.000	0.000	0.000	0.000
90	A	89	GLN	0	-0.111	0.102	21.186	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	90	VAL	0	0.070	-0.113	22.784	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	90	VAL	0	-0.107	0.095	22.385	0.003	0.003	0.000	0.000	0.000	0.000
93	A	91	TYR	0	0.039	-0.117	18.302	0.007	0.007	0.000	0.000	0.000	0.000
94	A	91	TYR	0	-0.070	0.081	17.280	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	92	LEU	0	0.162	-0.067	17.431	0.045	0.045	0.000	0.000	0.000	0.000
96	A	92	LEU	0	-0.114	0.094	15.778	0.004	0.004	0.000	0.000	0.000	0.000
97	A	93	LEU	0	-0.001	-0.149	14.972	-0.099	-0.099	0.000	0.000	0.000	0.000
98	A	93	LEU	0	-0.053	0.127	15.728	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	94	GLU	0	0.155	-0.069	13.154	0.123	0.123	0.000	0.000	0.000	0.000
100	A	94	GLU	-1	-0.887	-0.796	11.873	-1.222	-1.222	0.000	0.000	0.000	0.000
101	A	95	ASP	0	0.088	-0.109	13.190	-0.179	-0.179	0.000	0.000	0.000	0.000
102	A	95	ASP	-1	-0.954	-0.805	16.142	-0.631	-0.631	0.000	0.000	0.000	0.000
103	A	96	LYS	0	-0.071	-0.123	10.533	0.070	0.070	0.000	0.000	0.000	0.000
104	A	96	LYS	1	0.870	0.914	9.115	1.135	1.135	0.000	0.000	0.000	0.000
105	A	114	ASN	0	0.191	0.076	13.580	0.065	0.065	0.000	0.000	0.000	0.000
106	A	114	ASN	0	-0.131	0.044	12.575	0.003	0.003	0.000	0.000	0.000	0.000
107	A	115	HIS	0	0.078	-0.104	13.525	-0.121	-0.121	0.000	0.000	0.000	0.000
108	A	115	HIS	0	-0.127	0.074	15.898	0.003	0.003	0.000	0.000	0.000	0.000
109	A	116	VAL	0	0.118	-0.098	10.265	0.097	0.097	0.000	0.000	0.000	0.000
110	A	116	VAL	0	-0.124	0.106	8.334	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	117	LEU	0	0.117	-0.116	11.539	0.125	0.125	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.109	0.096	12.132	0.017	0.017	0.000	0.000	0.000	0.000
113	A	118	ARG	0	-0.010	-0.135	10.836	-0.269	-0.269	0.000	0.000	0.000	0.000
114	A	118	ARG	1	0.717	1.015	10.170	1.160	1.160	0.000	0.000	0.000	0.000
115	A	119	GLY	0	0.026	-0.100	12.566	0.018	0.018	0.000	0.000	0.000	0.000
116	A	120	ALA	0	0.156	0.024	15.481	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.106	0.115	17.805	0.003	0.003	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.056	-0.117	18.482	0.026	0.026	0.000	0.000	0.000	0.000
119	A	121	VAL	0	-0.115	0.093	19.737	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.058	-0.095	21.174	0.021	0.021	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.103	0.054	23.718	-0.025	-0.025	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.047	-0.087	21.546	0.024	0.024	0.000	0.000	0.000	0.000
123	A	124	ILE	0	0.136	0.008	20.279	-0.026	-0.026	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.083	0.094	18.467	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.018	-0.111	21.081	0.020	0.020	0.000	0.000	0.000	0.000
126	A	125	TRP	0	-0.063	0.103	22.605	0.006	0.006	0.000	0.000	0.000	0.000
127	A	126	GLY	0	0.107	-0.050	23.393	0.008	0.008	0.000	0.000	0.000	0.000
128	A	127	GLU	0	0.026	-0.012	24.958	0.011	0.011	0.000	0.000	0.000	0.000
129	A	127	GLU	-1	-0.857	-0.773	28.498	-0.176	-0.176	0.000	0.000	0.000	0.000
130	A	128	GLU	0	0.225	-0.062	28.695	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	128	GLU	-1	-0.913	-0.791	32.862	-0.118	-0.118	0.000	0.000	0.000	0.000
132	A	129	PHE	0	0.049	-0.113	31.933	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	129	PHE	0	-0.084	0.094	31.613	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	130	VAL	0	0.058	-0.118	33.013	0.008	0.008	0.000	0.000	0.000	0.000
135	A	130	VAL	0	-0.108	0.102	35.332	0.001	0.001	0.000	0.000	0.000	0.000
136	A	131	ASN	0	0.173	-0.046	36.496	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	131	ASN	0	-0.065	0.079	39.320	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	132	LEU	0	-0.013	-0.103	37.935	0.004	0.004	0.000	0.000	0.000	0.000
139	A	132	LEU	0	-0.078	0.086	39.655	0.001	0.001	0.000	0.000	0.000	0.000
140	A	133	LYS	0	0.146	-0.069	36.694	0.005	0.005	0.000	0.000	0.000	0.000
141	A	133	LYS	1	0.795	1.038	33.075	0.150	0.150	0.000	0.000	0.000	0.000
142	A	134	ASP	0	0.037	-0.097	35.282	-0.009	-0.009	0.000	0.000	0.000	0.000
143	A	134	ASP	-1	-0.932	-0.823	36.010	-0.134	-0.134	0.000	0.000	0.000	0.000
144	A	135	TYR	0	0.028	-0.130	31.283	0.010	0.010	0.000	0.000	0.000	0.000
145	A	135	TYR	0	-0.154	0.058	30.471	0.000	0.000	0.000	0.000	0.000	0.000
146	A	136	LEU	0	0.154	-0.090	30.884	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	136	LEU	0	-0.131	0.096	30.844	0.002	0.002	0.000	0.000	0.000	0.000
148	A	137	TYR	0	0.003	-0.137	26.627	0.013	0.013	0.000	0.000	0.000	0.000
149	A	137	TYR	0	-0.085	0.074	25.755	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	138	THR	0	0.040	-0.061	26.198	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	138	THR	0	-0.035	0.079	26.733	0.003	0.003	0.000	0.000	0.000	0.000
152	A	139	TYR	0	0.074	-0.118	21.897	0.008	0.008	0.000	0.000	0.000	0.000
153	A	139	TYR	0	-0.045	0.122	17.220	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	140	ALA	0	0.123	-0.083	20.876	0.007	0.007	0.000	0.000	0.000	0.000
155	A	140	ALA	0	-0.099	0.090	20.601	0.007	0.007	0.000	0.000	0.000	0.000
156	A	141	VAL	0	0.065	-0.116	17.488	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	141	VAL	0	-0.069	0.113	16.585	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	142	GLU	0	0.050	-0.096	15.290	0.058	0.058	0.000	0.000	0.000	0.000
159	A	142	GLU	-1	-0.913	-0.817	14.662	-0.351	-0.351	0.000	0.000	0.000	0.000
160	A	143	PRO	0	0.046	-0.072	12.609	-0.137	-0.137	0.000	0.000	0.000	0.000
161	A	144	LEU	0	0.100	-0.013	7.913	0.186	0.186	0.000	0.000	0.000	0.000
162	A	144	LEU	0	-0.078	0.092	5.908	-0.089	-0.089	0.000	0.000	0.000	0.000
163	A	145	SER	0	0.043	-0.082	8.718	0.131	0.131	0.000	0.000	0.000	0.000
164	A	145	SER	0	-0.030	0.071	8.380	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	146	GLY	0	-0.036	-0.097	8.461	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	147	MET	0	0.026	0.007	10.668	0.111	0.111	0.000	0.000	0.000	0.000
167	A	147	MET	0	-0.071	0.088	8.567	-0.192	-0.192	0.000	0.000	0.000	0.000
168	A	148	SER	0	0.047	-0.072	11.457	0.043	0.043	0.000	0.000	0.000	0.000
169	A	148	SER	0	-0.011	0.085	15.545	0.012	0.012	0.000	0.000	0.000	0.000
170	A	149	PHE	0	0.053	-0.111	14.308	-0.110	-0.110	0.000	0.000	0.000	0.000
171	A	149	PHE	0	-0.047	0.125	16.605	0.003	0.003	0.000	0.000	0.000	0.000
172	A	150	VAL	0	0.059	-0.110	16.381	0.069	0.069	0.000	0.000	0.000	0.000
173	A	150	VAL	0	-0.112	0.100	16.480	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	151	ALA	0	0.167	-0.076	18.007	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	151	ALA	0	-0.063	0.111	21.885	0.010	0.010	0.000	0.000	0.000	0.000
176	A	152	GLU	0	0.037	-0.150	20.491	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	152	GLU	-1	-0.919	-0.820	21.378	-0.328	-0.328	0.000	0.000	0.000	0.000
178	A	153	ASN	0	0.071	-0.067	16.742	0.022	0.022	0.000	0.000	0.000	0.000
179	A	153	ASN	0	-0.140	0.059	15.402	0.039	0.039	0.000	0.000	0.000	0.000
180	A	154	TYR	0	0.109	-0.074	16.862	-0.092	-0.092	0.000	0.000	0.000	0.000
181	A	154	TYR	0	-0.151	0.034	13.060	0.022	0.022	0.000	0.000	0.000	0.000
182	A	155	SER	0	-0.036	-0.088	18.116	0.061	0.061	0.000	0.000	0.000	0.000
183	A	155	SER	0	0.010	0.092	18.736	0.006	0.006	0.000	0.000	0.000	0.000
184	A	156	ILE	0	0.049	-0.107	19.304	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	156	ILE	0	-0.089	0.092	20.678	0.007	0.007	0.000	0.000	0.000	0.000
186	A	157	VAL	0	0.178	-0.073	21.079	0.029	0.029	0.000	0.000	0.000	0.000
187	A	157	VAL	0	-0.101	0.118	19.798	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	158	ALA	0	0.109	-0.105	22.466	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	158	ALA	0	-0.078	0.100	25.799	0.006	0.006	0.000	0.000	0.000	0.000
190	A	159	PHE	0	0.014	-0.099	25.054	0.010	0.010	0.000	0.000	0.000	0.000
191	A	159	PHE	0	-0.072	0.089	21.156	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	160	VAL	0	0.122	-0.093	26.334	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	160	VAL	0	-0.097	0.108	30.026	0.002	0.002	0.000	0.000	0.000	0.000
194	A	161	TYR	0	0.065	-0.089	27.119	0.003	0.003	0.000	0.000	0.000	0.000
195	A	161	TYR	0	-0.160	0.043	25.218	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	162	ASP	0	0.163	-0.096	28.554	0.004	0.004	0.000	0.000	0.000	0.000
197	A	162	ASP	-1	-0.864	-0.763	30.883	-0.136	-0.136	0.000	0.000	0.000	0.000
198	A	163	VAL	0	0.068	-0.087	29.441	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	163	VAL	0	-0.119	0.068	29.997	0.002	0.002	0.000	0.000	0.000	0.000
200	A	164	GLN	0	-0.011	-0.107	29.621	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	164	GLN	0	-0.096	0.071	33.186	0.006	0.006	0.000	0.000	0.000	0.000
202	A	165	THR	0	0.043	-0.071	30.426	0.002	0.002	0.000	0.000	0.000	0.000
203	A	165	THR	0	-0.015	0.049	31.583	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	166	PHE	0	0.028	-0.072	26.345	0.000	0.000	0.000	0.000	0.000	0.000
205	A	166	PHE	0	-0.104	0.089	25.435	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	167	GLU	0	0.153	-0.103	26.699	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	167	GLU	-1	-0.898	-0.820	30.669	-0.147	-0.147	0.000	0.000	0.000	0.000
208	A	168	VAL	0	0.064	-0.096	26.697	0.008	0.008	0.000	0.000	0.000	0.000
209	A	168	VAL	0	-0.094	0.101	24.549	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	169	TYR	0	-0.005	-0.119	27.982	0.002	0.002	0.000	0.000	0.000	0.000
211	A	169	TYR	0	-0.148	0.012	31.785	0.004	0.004	0.000	0.000	0.000	0.000
212	A	170	ASP	0	0.106	-0.098	29.724	0.009	0.009	0.000	0.000	0.000	0.000
213	A	170	ASP	-1	-0.812	-0.783	31.182	-0.200	-0.200	0.000	0.000	0.000	0.000
214	A	171	VAL	0	0.046	-0.120	26.367	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	171	VAL	0	-0.077	0.087	24.414	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	172	VAL	0	0.092	-0.098	26.629	0.012	0.012	0.000	0.000	0.000	0.000
217	A	172	VAL	0	-0.109	0.127	27.571	0.001	0.001	0.000	0.000	0.000	0.000
218	A	173	HIS	0	0.133	-0.079	24.208	-0.015	-0.015	0.000	0.000	0.000	0.000
219	A	173	HIS	0	-0.174	0.052	20.018	0.021	0.021	0.000	0.000	0.000	0.000
220	A	174	VAL	0	-0.014	-0.147	24.402	0.016	0.016	0.000	0.000	0.000	0.000
221	A	174	VAL	0	-0.073	0.127	25.409	0.002	0.002	0.000	0.000	0.000	0.000
222	A	175	LYS	0	0.157	-0.065	23.704	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	175	LYS	1	0.900	1.052	24.575	0.280	0.280	0.000	0.000	0.000	0.000
224	A	176	ILE	0	0.084	-0.102	23.514	0.019	0.019	0.000	0.000	0.000	0.000
225	A	176	ILE	0	-0.103	0.119	20.499	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	177	ASN	0	0.057	-0.090	24.731	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	177	ASN	0	-0.112	0.074	29.376	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	178	PRO	0	0.047	-0.094	27.665	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	179	GLN	0	0.109	0.024	28.755	0.003	0.003	0.000	0.000	0.000	0.000
230	A	179	GLN	0	-0.085	0.094	28.794	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	180	SER	0	-0.128	-0.159	30.896	0.007	0.007	0.000	0.000	0.000	0.000
232	A	180	SER	0	0.077	0.060	33.639	0.003	0.003	0.000	0.000	0.000	0.000

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