FMO DATABASE

FMODB ID: 5J7NZ

Calculation Name: 2CKZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CKZ

Chain ID: B

ChEMBL ID:

UniProt ID: P35718

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1794706.586565
FMO2-HF: Nuclear repulsion	1722006.354428
FMO2-HF: Total energy	-72700.232137
FMO2-MP2: Total energy	-72911.457982

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(B:1:MET)

Summations of interaction energy for fragment #1(B: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.
-22.706	-11.434	11.13	-7.83	-14.571	-0.057

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : 0.015

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].
3	B	3	ILE	0	0.005	0.005	3.801	-0.209	1.572	-0.021	-0.911	-0.848	0.003
4	B	4	LEU	0	-0.035	-0.010	6.319	0.282	0.282	0.000	0.000	0.000	0.000
5	B	5	SER	0	-0.020	-0.015	10.099	-0.238	-0.238	0.000	0.000	0.000	0.000
6	B	6	LYS	1	0.914	0.963	12.789	0.093	0.093	0.000	0.000	0.000	0.000
7	B	7	ILE	0	0.013	0.002	14.845	-0.060	-0.060	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.006	0.008	18.689	0.039	0.039	0.000	0.000	0.000	0.000
9	B	9	ASP	-1	-0.810	-0.897	21.944	-0.009	-0.009	0.000	0.000	0.000	0.000
10	B	10	LEU	0	-0.031	0.001	23.972	0.016	0.016	0.000	0.000	0.000	0.000
11	B	11	VAL	0	-0.015	-0.007	24.699	0.005	0.005	0.000	0.000	0.000	0.000
12	B	12	ARG	1	0.931	0.963	27.297	-0.076	-0.076	0.000	0.000	0.000	0.000
13	B	13	ILE	0	0.002	0.004	29.159	0.010	0.010	0.000	0.000	0.000	0.000
14	B	14	PRO	0	-0.020	-0.027	31.011	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.100	0.049	34.286	0.007	0.007	0.000	0.000	0.000	0.000
16	B	16	ASP	-1	-0.932	-0.965	35.445	0.098	0.098	0.000	0.000	0.000	0.000
17	B	17	GLN	0	-0.062	-0.059	30.107	0.021	0.021	0.000	0.000	0.000	0.000
18	B	18	PHE	0	-0.014	0.018	33.832	0.007	0.007	0.000	0.000	0.000	0.000
19	B	19	HIS	0	-0.040	-0.013	36.002	0.003	0.003	0.000	0.000	0.000	0.000
20	B	20	ARG	1	0.910	0.968	30.011	-0.163	-0.163	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.832	-0.920	29.265	0.202	0.202	0.000	0.000	0.000	0.000
22	B	22	THR	0	0.069	0.020	29.421	0.007	0.007	0.000	0.000	0.000	0.000
23	B	23	ILE	0	0.057	0.027	25.203	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	24	SER	0	-0.045	-0.013	25.086	0.018	0.018	0.000	0.000	0.000	0.000
25	B	25	ALA	0	0.011	-0.006	25.150	0.013	0.013	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.001	0.001	23.596	0.000	0.000	0.000	0.000	0.000	0.000
27	B	27	THR	0	0.024	0.002	19.858	0.002	0.002	0.000	0.000	0.000	0.000
28	B	28	HIS	0	-0.041	0.005	21.126	0.033	0.033	0.000	0.000	0.000	0.000
29	B	29	GLN	0	-0.004	-0.024	22.331	0.010	0.010	0.000	0.000	0.000	0.000
30	B	30	LEU	0	-0.006	0.022	19.242	-0.015	-0.015	0.000	0.000	0.000	0.000
31	B	31	ASN	0	0.056	0.024	16.774	0.033	0.033	0.000	0.000	0.000	0.000
32	B	32	ASN	0	-0.013	-0.006	18.719	0.015	0.015	0.000	0.000	0.000	0.000
33	B	33	LYS	1	0.802	0.899	20.337	-0.022	-0.022	0.000	0.000	0.000	0.000
34	B	34	PHE	0	-0.053	-0.042	15.374	-0.037	-0.037	0.000	0.000	0.000	0.000
35	B	35	ALA	0	0.019	0.009	14.443	0.011	0.011	0.000	0.000	0.000	0.000
36	B	36	ASN	0	-0.045	-0.018	12.338	0.026	0.026	0.000	0.000	0.000	0.000
37	B	37	LYS	1	0.917	0.974	13.413	-0.192	-0.192	0.000	0.000	0.000	0.000
38	B	38	ILE	0	0.022	0.002	12.281	0.003	0.003	0.000	0.000	0.000	0.000
39	B	39	ILE	0	-0.022	0.001	12.593	0.040	0.040	0.000	0.000	0.000	0.000
40	B	40	PRO	0	0.046	-0.002	14.113	-0.114	-0.114	0.000	0.000	0.000	0.000
41	B	41	ASN	0	0.004	-0.015	15.603	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	42	VAL	0	-0.074	-0.024	10.923	-0.087	-0.087	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.083	0.018	9.185	-0.296	-0.296	0.000	0.000	0.000	0.000
44	B	44	LEU	0	-0.001	0.034	7.785	0.159	0.159	0.000	0.000	0.000	0.000
45	B	45	CYS	0	-0.047	0.013	8.275	0.116	0.116	0.000	0.000	0.000	0.000
46	B	46	ILE	0	0.044	0.001	6.627	0.101	0.101	0.000	0.000	0.000	0.000
47	B	47	THR	0	-0.001	-0.015	10.536	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	48	ILE	0	-0.050	-0.016	12.962	-0.036	-0.036	0.000	0.000	0.000	0.000
49	B	49	TYR	0	-0.052	-0.016	13.051	0.111	0.111	0.000	0.000	0.000	0.000
50	B	50	ASP	-1	-0.803	-0.914	14.878	0.392	0.392	0.000	0.000	0.000	0.000
51	B	51	LEU	0	0.022	0.009	18.447	-0.046	-0.046	0.000	0.000	0.000	0.000
52	B	52	LEU	0	-0.073	-0.039	18.169	0.002	0.002	0.000	0.000	0.000	0.000
53	B	53	THR	0	-0.003	-0.010	22.222	-0.012	-0.012	0.000	0.000	0.000	0.000
54	B	54	VAL	0	-0.013	-0.006	25.618	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	GLU	-1	-0.926	-0.950	28.365	0.022	0.022	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.936	-0.970	31.670	0.065	0.065	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.015	-0.011	34.088	-0.005	-0.005	0.000	0.000	0.000	0.000
58	B	58	GLN	0	-0.007	0.012	34.920	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	59	LEU	0	0.031	-0.007	36.425	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	LYS	1	0.939	0.988	35.177	-0.026	-0.026	0.000	0.000	0.000	0.000
61	B	61	PRO	0	-0.014	-0.016	39.802	0.003	0.003	0.000	0.000	0.000	0.000
62	B	62	GLY	0	-0.014	0.000	41.697	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	63	ASP	-1	-0.823	-0.897	37.082	0.049	0.049	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.024	0.023	39.429	0.000	0.000	0.000	0.000	0.000	0.000
65	B	65	SER	0	-0.094	-0.081	34.552	0.004	0.004	0.000	0.000	0.000	0.000
66	B	66	SER	0	-0.003	0.010	33.858	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	67	TYR	0	-0.026	-0.038	31.821	0.004	0.004	0.000	0.000	0.000	0.000
68	B	68	ILE	0	0.024	0.000	29.120	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	69	ASN	0	0.014	0.021	27.914	-0.003	-0.003	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.009	-0.005	22.938	0.011	0.011	0.000	0.000	0.000	0.000
71	B	71	THR	0	-0.005	-0.001	21.116	-0.025	-0.025	0.000	0.000	0.000	0.000
72	B	72	PHE	0	-0.028	-0.026	16.749	0.030	0.030	0.000	0.000	0.000	0.000
73	B	73	ARG	1	0.905	0.958	13.603	-0.394	-0.394	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.005	-0.006	13.049	0.057	0.057	0.000	0.000	0.000	0.000
75	B	75	VAL	0	0.052	0.023	7.717	-0.130	-0.130	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.010	-0.013	7.686	0.117	0.117	0.000	0.000	0.000	0.000
77	B	77	PHE	0	0.004	-0.006	2.075	-1.863	-1.278	2.937	-0.656	-2.866	0.002
78	B	78	LYS	1	0.841	0.922	4.014	1.754	2.001	-0.001	-0.037	-0.209	0.000
79	B	79	PRO	0	0.021	0.034	2.618	-2.183	-0.624	0.448	-0.567	-1.440	0.000
80	B	80	PHE	0	-0.003	0.014	3.683	1.672	2.143	0.016	-0.052	-0.435	0.000
81	B	81	LEU	0	0.014	-0.011	5.799	-0.047	-0.047	0.000	0.000	0.000	0.000
82	B	82	GLY	0	-0.046	-0.016	9.179	0.227	0.227	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.848	-0.936	2.471	-20.661	-14.224	3.552	-4.930	-5.059	-0.059
84	B	84	ILE	0	0.008	-0.007	6.510	0.438	0.438	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.010	0.008	2.305	-0.611	-0.833	2.755	-0.453	-2.080	-0.002
86	B	86	THR	0	-0.041	-0.035	3.918	1.015	1.168	0.000	-0.030	-0.124	0.000
87	B	87	GLY	0	0.008	0.008	4.524	-0.109	-0.020	-0.001	-0.011	-0.077	0.000
88	B	88	TRP	0	-0.025	0.003	6.788	0.087	0.087	0.000	0.000	0.000	0.000
89	B	89	ILE	0	0.036	0.025	10.370	-0.047	-0.047	0.000	0.000	0.000	0.000
90	B	90	SER	0	-0.002	-0.001	12.828	0.062	0.062	0.000	0.000	0.000	0.000
91	B	91	LYS	1	0.935	0.949	14.419	0.186	0.186	0.000	0.000	0.000	0.000
92	B	92	CYS	0	0.038	0.056	16.801	-0.064	-0.064	0.000	0.000	0.000	0.000
93	B	93	THR	0	-0.114	-0.021	19.317	0.044	0.044	0.000	0.000	0.000	0.000
94	B	94	ALA	0	0.087	0.023	21.392	-0.020	-0.020	0.000	0.000	0.000	0.000
95	B	95	GLU	-1	-0.890	-0.963	21.525	-0.249	-0.249	0.000	0.000	0.000	0.000
96	B	96	GLY	0	-0.030	-0.040	18.182	-0.043	-0.043	0.000	0.000	0.000	0.000
97	B	97	ILE	0	0.013	0.014	14.092	0.053	0.053	0.000	0.000	0.000	0.000
98	B	98	LYS	1	0.894	0.958	12.943	0.153	0.153	0.000	0.000	0.000	0.000
99	B	99	VAL	0	0.007	0.001	7.396	0.067	0.067	0.000	0.000	0.000	0.000
100	B	100	SER	0	-0.022	-0.004	8.523	0.069	0.069	0.000	0.000	0.000	0.000
101	B	101	LEU	0	0.003	-0.014	2.386	-0.575	-0.489	1.446	-0.180	-1.352	-0.001
102	B	102	LEU	0	0.014	-0.005	6.034	0.522	0.522	0.000	0.000	0.000	0.000
103	B	103	GLY	0	0.012	0.019	9.456	0.207	0.207	0.000	0.000	0.000	0.000
104	B	104	ILE	0	-0.062	-0.018	5.077	0.109	0.109	0.000	0.000	0.000	0.000
105	B	105	PHE	0	0.027	-0.001	6.172	-0.243	-0.243	0.000	0.000	0.000	0.000
106	B	106	ASP	-1	-0.867	-0.944	8.118	0.024	0.024	0.000	0.000	0.000	0.000
107	B	107	ASP	-1	-0.972	-0.976	10.145	-0.375	-0.375	0.000	0.000	0.000	0.000
108	B	108	ILE	0	0.009	0.016	5.211	-0.199	-0.199	0.000	0.000	0.000	0.000
109	B	109	PHE	0	-0.053	-0.020	9.433	0.168	0.168	0.000	0.000	0.000	0.000
110	B	110	ILE	0	0.014	0.032	10.719	-0.144	-0.144	0.000	0.000	0.000	0.000
111	B	111	PRO	0	-0.016	0.008	13.880	0.093	0.093	0.000	0.000	0.000	0.000
112	B	112	GLN	0	0.098	0.050	17.541	-0.048	-0.048	0.000	0.000	0.000	0.000
113	B	113	ASN	0	-0.037	-0.011	19.314	0.002	0.002	0.000	0.000	0.000	0.000
114	B	114	MET	0	-0.081	-0.046	14.524	-0.028	-0.028	0.000	0.000	0.000	0.000
115	B	115	LEU	0	-0.008	-0.004	16.519	-0.049	-0.049	0.000	0.000	0.000	0.000
116	B	116	PHE	0	0.054	0.034	17.529	-0.014	-0.014	0.000	0.000	0.000	0.000
117	B	117	GLU	-1	-0.945	-0.973	20.898	-0.276	-0.276	0.000	0.000	0.000	0.000
118	B	118	GLY	0	0.040	0.021	24.359	0.020	0.020	0.000	0.000	0.000	0.000
119	B	119	CYS	0	-0.111	-0.032	21.670	0.015	0.015	0.000	0.000	0.000	0.000
120	B	120	TYR	0	0.000	0.002	23.841	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	121	TYR	0	0.010	0.004	22.690	0.004	0.004	0.000	0.000	0.000	0.000
122	B	122	THR	0	0.034	0.021	25.213	0.012	0.012	0.000	0.000	0.000	0.000
123	B	123	PRO	0	-0.048	-0.034	26.537	0.004	0.004	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.977	-0.982	28.196	-0.084	-0.084	0.000	0.000	0.000	0.000
125	B	125	GLU	-1	-0.885	-0.951	26.591	-0.095	-0.095	0.000	0.000	0.000	0.000
126	B	126	SER	0	-0.097	-0.056	22.814	0.006	0.006	0.000	0.000	0.000	0.000
127	B	127	ALA	0	0.039	0.022	21.653	-0.009	-0.009	0.000	0.000	0.000	0.000
128	B	128	TRP	0	-0.075	-0.042	19.797	-0.010	-0.010	0.000	0.000	0.000	0.000
129	B	129	ILE	0	0.015	0.018	21.661	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	130	TRP	0	0.019	-0.022	20.589	-0.029	-0.029	0.000	0.000	0.000	0.000
131	B	131	PRO	0	-0.038	-0.005	23.687	0.016	0.016	0.000	0.000	0.000	0.000
132	B	132	MET	0	-0.007	-0.016	25.278	-0.025	-0.025	0.000	0.000	0.000	0.000
133	B	133	ASP	-1	-0.886	-0.929	28.036	-0.149	-0.149	0.000	0.000	0.000	0.000
134	B	134	GLU	-1	-0.962	-0.987	31.795	-0.113	-0.113	0.000	0.000	0.000	0.000
135	B	135	GLU	-1	-0.980	-1.007	31.864	-0.109	-0.109	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.024	-0.009	28.387	0.007	0.007	0.000	0.000	0.000	0.000
137	B	137	LYS	1	0.888	0.964	27.184	0.109	0.109	0.000	0.000	0.000	0.000
138	B	138	LEU	0	0.010	0.018	21.886	0.015	0.015	0.000	0.000	0.000	0.000
139	B	139	TYR	0	0.032	-0.006	22.262	-0.022	-0.022	0.000	0.000	0.000	0.000
140	B	140	PHE	0	-0.062	-0.024	15.833	-0.006	-0.006	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.794	-0.919	18.476	-0.113	-0.113	0.000	0.000	0.000	0.000
142	B	142	VAL	0	-0.060	-0.062	17.058	-0.024	-0.024	0.000	0.000	0.000	0.000
143	B	143	ASN	0	-0.070	-0.042	14.845	0.038	0.038	0.000	0.000	0.000	0.000
144	B	144	GLU	-1	-0.879	-0.921	14.994	0.024	0.024	0.000	0.000	0.000	0.000
145	B	145	LYS	1	0.909	0.939	10.686	-0.373	-0.373	0.000	0.000	0.000	0.000
146	B	146	ILE	0	0.012	0.011	9.725	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	147	ARG	1	0.888	0.958	8.691	0.357	0.357	0.000	0.000	0.000	0.000
148	B	148	PHE	0	0.043	-0.012	5.210	0.109	0.109	0.000	0.000	0.000	0.000
149	B	149	ARG	1	1.004	0.995	7.934	0.928	0.928	0.000	0.000	0.000	0.000
150	B	150	ILE	0	-0.025	-0.011	4.540	0.167	0.253	-0.001	-0.003	-0.081	0.000
151	B	151	GLU	-1	-0.881	-0.959	8.703	-1.076	-1.076	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.908	0.945	11.768	0.855	0.855	0.000	0.000	0.000	0.000
153	B	153	GLU	-1	-0.863	-0.928	8.910	-1.984	-1.984	0.000	0.000	0.000	0.000
154	B	154	VAL	0	-0.035	-0.019	11.896	0.152	0.152	0.000	0.000	0.000	0.000
155	B	155	PHE	0	-0.008	0.012	11.441	0.043	0.043	0.000	0.000	0.000	0.000
156	B	156	VAL	0	-0.027	-0.021	16.076	0.032	0.032	0.000	0.000	0.000	0.000
157	B	157	ASP	-1	-0.954	-0.963	19.201	-0.220	-0.220	0.000	0.000	0.000	0.000
158	B	158	VAL	0	-0.025	-0.007	20.521	0.028	0.028	0.000	0.000	0.000	0.000
159	B	190	LYS	1	0.957	0.997	18.752	0.243	0.243	0.000	0.000	0.000	0.000
160	B	191	PRO	0	-0.020	-0.026	19.732	0.021	0.021	0.000	0.000	0.000	0.000
161	B	192	PRO	0	0.032	0.003	14.818	0.034	0.034	0.000	0.000	0.000	0.000
162	B	193	ALA	0	0.029	0.010	16.458	-0.047	-0.047	0.000	0.000	0.000	0.000
163	B	194	TYR	0	-0.011	-0.016	7.591	-0.096	-0.096	0.000	0.000	0.000	0.000
164	B	195	ALA	0	0.015	0.017	10.963	0.088	0.088	0.000	0.000	0.000	0.000
165	B	196	LEU	0	-0.016	-0.007	5.767	-0.148	-0.148	0.000	0.000	0.000	0.000
166	B	197	LEU	0	-0.027	-0.010	9.839	0.165	0.165	0.000	0.000	0.000	0.000
167	B	198	GLY	0	0.022	-0.001	10.214	-0.263	-0.263	0.000	0.000	0.000	0.000
168	B	199	SER	0	-0.014	-0.020	10.845	0.189	0.189	0.000	0.000	0.000	0.000
169	B	200	CYS	0	-0.044	-0.034	12.307	-0.064	-0.064	0.000	0.000	0.000	0.000
170	B	201	GLN	0	-0.010	-0.002	14.808	0.032	0.032	0.000	0.000	0.000	0.000
171	B	202	THR	0	-0.040	-0.013	15.482	0.009	0.009	0.000	0.000	0.000	0.000
172	B	203	ASP	-1	-0.858	-0.926	16.514	-0.373	-0.373	0.000	0.000	0.000	0.000
173	B	204	GLY	0	-0.017	-0.025	15.473	-0.050	-0.050	0.000	0.000	0.000	0.000
174	B	205	MET	0	-0.144	-0.064	11.326	-0.118	-0.118	0.000	0.000	0.000	0.000
175	B	206	GLY	0	0.047	0.016	12.954	0.074	0.074	0.000	0.000	0.000	0.000
176	B	207	LEU	0	-0.010	0.019	13.156	-0.052	-0.052	0.000	0.000	0.000	0.000
177	B	208	VAL	0	-0.003	-0.010	11.345	-0.005	-0.005	0.000	0.000	0.000	0.000
178	B	209	SER	0	-0.062	-0.031	14.419	0.010	0.010	0.000	0.000	0.000	0.000
179	B	210	TRP	0	0.043	0.012	17.452	-0.003	-0.003	0.000	0.000	0.000	0.000
180	B	211	TRP	0	0.032	0.039	16.484	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	212	GLU	-1	-0.999	-0.984	14.784	0.057	0.057	0.000	0.000	0.000	0.000

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