FMO DATABASE

FMODB ID: 523ZZ

Calculation Name: 2EIA-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EIA

Chain ID: B

ChEMBL ID:

UniProt ID: P69732

Base Structure: X-ray

Registration Date: 2023-06-21

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	203
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2123210.568737
FMO2-HF: Nuclear repulsion	2040786.328231
FMO2-HF: Total energy	-82424.240506
FMO2-MP2: Total energy	-82661.422175

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:17:PRO)

Summations of interaction energy for fragment #1(B:17:PRO)

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.
-1.219	-2.197	10.475	-5.277	-4.221	0.006

Interaction energy analysis for fragmet #1(B:17:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : -0.018

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	19	GLY	0	0.061	0.038	3.829	0.084	1.288	-0.005	-0.636	-0.564	0.004
4	B	20	TYR	0	-0.013	-0.002	1.962	-0.436	-2.895	10.475	-4.588	-3.428	0.002
5	B	21	THR	0	0.047	0.020	3.853	-0.877	-0.600	0.005	-0.053	-0.229	0.000
6	B	22	THR	0	0.032	0.012	5.874	-0.110	-0.110	0.000	0.000	0.000	0.000
7	B	23	TRP	0	-0.005	0.007	7.109	-0.157	-0.157	0.000	0.000	0.000	0.000
8	B	24	VAL	0	-0.003	0.003	7.233	-0.176	-0.176	0.000	0.000	0.000	0.000
9	B	25	ASN	0	-0.016	-0.016	9.374	-0.139	-0.139	0.000	0.000	0.000	0.000
10	B	26	THR	0	0.015	-0.002	11.434	-0.082	-0.082	0.000	0.000	0.000	0.000
11	B	27	ILE	0	-0.047	-0.025	11.984	-0.062	-0.062	0.000	0.000	0.000	0.000
12	B	28	GLN	0	-0.053	-0.025	12.855	-0.038	-0.038	0.000	0.000	0.000	0.000
13	B	29	THR	0	-0.040	-0.002	15.270	-0.037	-0.037	0.000	0.000	0.000	0.000
14	B	30	ASN	0	-0.033	-0.020	17.166	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	31	GLY	0	0.040	0.028	17.459	-0.020	-0.020	0.000	0.000	0.000	0.000
16	B	32	LEU	0	0.010	-0.002	14.711	0.019	0.019	0.000	0.000	0.000	0.000
17	B	33	LEU	0	-0.081	-0.013	17.363	-0.028	-0.028	0.000	0.000	0.000	0.000
18	B	34	ASN	0	0.066	0.030	19.258	-0.019	-0.019	0.000	0.000	0.000	0.000
19	B	35	GLU	-1	-0.878	-0.949	19.521	0.161	0.161	0.000	0.000	0.000	0.000
20	B	36	ALA	0	-0.009	0.007	17.579	0.011	0.011	0.000	0.000	0.000	0.000
21	B	37	SER	0	-0.012	-0.036	15.083	0.038	0.038	0.000	0.000	0.000	0.000
22	B	38	GLN	0	0.026	0.004	15.306	0.042	0.042	0.000	0.000	0.000	0.000
23	B	39	ASN	0	-0.004	-0.006	17.112	0.010	0.010	0.000	0.000	0.000	0.000
24	B	40	LEU	0	-0.003	0.001	10.596	0.015	0.015	0.000	0.000	0.000	0.000
25	B	41	PHE	0	0.017	0.013	12.051	0.048	0.048	0.000	0.000	0.000	0.000
26	B	42	GLY	0	0.016	0.028	13.514	0.009	0.009	0.000	0.000	0.000	0.000
27	B	43	ILE	0	-0.049	-0.039	13.010	-0.022	-0.022	0.000	0.000	0.000	0.000
28	B	44	LEU	0	-0.053	-0.018	8.175	-0.008	-0.008	0.000	0.000	0.000	0.000
29	B	45	SER	0	-0.011	-0.011	10.004	0.027	0.027	0.000	0.000	0.000	0.000
30	B	46	VAL	0	-0.038	-0.018	12.059	-0.056	-0.056	0.000	0.000	0.000	0.000
31	B	47	ASP	-1	-0.852	-0.923	12.624	0.094	0.094	0.000	0.000	0.000	0.000
32	B	48	CYS	0	-0.054	-0.006	8.503	0.051	0.051	0.000	0.000	0.000	0.000
33	B	49	THR	0	-0.022	-0.037	10.649	-0.021	-0.021	0.000	0.000	0.000	0.000
34	B	50	SER	0	0.016	-0.028	12.042	0.075	0.075	0.000	0.000	0.000	0.000
35	B	51	GLU	-1	-0.828	-0.864	10.538	-0.078	-0.078	0.000	0.000	0.000	0.000
36	B	52	GLU	-1	-0.797	-0.878	6.945	0.183	0.183	0.000	0.000	0.000	0.000
37	B	53	MET	0	-0.047	-0.014	8.849	0.261	0.261	0.000	0.000	0.000	0.000
38	B	54	ASN	0	0.031	0.022	11.339	0.075	0.075	0.000	0.000	0.000	0.000
39	B	55	ALA	0	0.037	0.032	6.983	-0.021	-0.021	0.000	0.000	0.000	0.000
40	B	56	PHE	0	-0.037	-0.009	6.687	0.252	0.252	0.000	0.000	0.000	0.000
41	B	57	LEU	0	0.036	0.006	8.848	-0.086	-0.086	0.000	0.000	0.000	0.000
42	B	58	ASP	-1	-0.826	-0.915	10.880	0.122	0.122	0.000	0.000	0.000	0.000
43	B	59	VAL	0	-0.133	-0.051	5.293	-0.074	-0.074	0.000	0.000	0.000	0.000
44	B	60	VAL	0	0.015	0.016	8.588	-0.003	-0.003	0.000	0.000	0.000	0.000
45	B	61	PRO	0	-0.006	-0.007	11.401	-0.064	-0.064	0.000	0.000	0.000	0.000
46	B	62	GLY	0	-0.024	-0.019	13.107	-0.041	-0.041	0.000	0.000	0.000	0.000
47	B	63	GLN	0	0.032	0.013	15.893	0.001	0.001	0.000	0.000	0.000	0.000
48	B	64	ALA	0	-0.001	-0.013	18.693	-0.012	-0.012	0.000	0.000	0.000	0.000
49	B	65	GLY	0	0.074	0.056	20.539	0.003	0.003	0.000	0.000	0.000	0.000
50	B	66	GLN	0	0.008	-0.015	19.319	-0.013	-0.013	0.000	0.000	0.000	0.000
51	B	67	LYS	1	0.836	0.902	13.575	-0.214	-0.214	0.000	0.000	0.000	0.000
52	B	68	GLN	0	-0.028	-0.013	18.736	0.001	0.001	0.000	0.000	0.000	0.000
53	B	69	ILE	0	-0.006	0.015	22.019	-0.003	-0.003	0.000	0.000	0.000	0.000
54	B	70	LEU	0	-0.013	-0.012	16.901	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	71	LEU	0	0.025	0.000	17.644	0.002	0.002	0.000	0.000	0.000	0.000
56	B	72	ASP	-1	-0.809	-0.893	21.173	0.083	0.083	0.000	0.000	0.000	0.000
57	B	73	ALA	0	-0.063	-0.026	23.295	-0.007	-0.007	0.000	0.000	0.000	0.000
58	B	74	ILE	0	0.013	-0.016	18.452	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	75	ASP	-1	-0.804	-0.882	22.894	0.085	0.085	0.000	0.000	0.000	0.000
60	B	76	LYS	1	0.871	0.945	25.506	-0.090	-0.090	0.000	0.000	0.000	0.000
61	B	77	ILE	0	-0.053	-0.022	24.834	-0.007	-0.007	0.000	0.000	0.000	0.000
62	B	78	ALA	0	-0.014	-0.018	24.320	-0.006	-0.006	0.000	0.000	0.000	0.000
63	B	79	ASP	-1	-0.873	-0.944	26.352	0.051	0.051	0.000	0.000	0.000	0.000
64	B	80	ASP	-1	-0.856	-0.888	29.742	0.053	0.053	0.000	0.000	0.000	0.000
65	B	81	TRP	0	0.002	-0.011	27.983	-0.003	-0.003	0.000	0.000	0.000	0.000
66	B	82	ASP	-1	-0.760	-0.897	28.763	0.042	0.042	0.000	0.000	0.000	0.000
67	B	83	ASN	0	-0.101	-0.040	31.113	-0.006	-0.006	0.000	0.000	0.000	0.000
68	B	84	ARG	1	0.782	0.857	33.186	-0.057	-0.057	0.000	0.000	0.000	0.000
69	B	85	HIS	1	0.783	0.898	31.272	-0.048	-0.048	0.000	0.000	0.000	0.000
70	B	86	PRO	0	0.052	0.053	32.548	0.000	0.000	0.000	0.000	0.000	0.000
71	B	87	LEU	0	-0.012	-0.028	30.393	-0.003	-0.003	0.000	0.000	0.000	0.000
72	B	88	PRO	0	-0.018	-0.020	34.074	0.000	0.000	0.000	0.000	0.000	0.000
73	B	89	ASN	0	-0.025	0.000	34.321	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	90	ALA	0	0.030	0.031	30.061	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	91	PRO	0	0.001	0.002	28.505	0.000	0.000	0.000	0.000	0.000	0.000
76	B	92	LEU	0	0.021	0.005	26.685	0.003	0.003	0.000	0.000	0.000	0.000
77	B	93	VAL	0	-0.014	-0.010	23.062	0.002	0.002	0.000	0.000	0.000	0.000
78	B	94	ALA	0	0.012	0.018	22.572	0.002	0.002	0.000	0.000	0.000	0.000
79	B	95	PRO	0	0.007	-0.005	24.574	-0.007	-0.007	0.000	0.000	0.000	0.000
80	B	96	PRO	0	0.032	0.018	24.272	0.001	0.001	0.000	0.000	0.000	0.000
81	B	97	GLN	0	0.036	0.004	24.869	-0.002	-0.002	0.000	0.000	0.000	0.000
82	B	98	GLY	0	0.022	0.024	26.613	0.003	0.003	0.000	0.000	0.000	0.000
83	B	99	PRO	0	-0.007	-0.018	27.223	0.001	0.001	0.000	0.000	0.000	0.000
84	B	100	ILE	0	0.008	0.024	22.273	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	101	PRO	0	0.015	0.001	26.567	0.005	0.005	0.000	0.000	0.000	0.000
86	B	102	MET	0	0.018	0.007	24.444	0.000	0.000	0.000	0.000	0.000	0.000
87	B	103	THR	0	0.038	0.030	26.386	0.004	0.004	0.000	0.000	0.000	0.000
88	B	104	ALA	0	0.048	0.014	25.021	0.005	0.005	0.000	0.000	0.000	0.000
89	B	105	ARG	1	0.856	0.922	23.104	-0.011	-0.011	0.000	0.000	0.000	0.000
90	B	106	PHE	0	-0.012	-0.029	21.566	0.003	0.003	0.000	0.000	0.000	0.000
91	B	107	ILE	0	0.024	0.044	20.721	0.002	0.002	0.000	0.000	0.000	0.000
92	B	108	ARG	1	0.808	0.899	18.605	-0.085	-0.085	0.000	0.000	0.000	0.000
93	B	109	GLY	0	-0.016	-0.034	17.187	0.012	0.012	0.000	0.000	0.000	0.000
94	B	110	LEU	0	0.022	0.010	17.427	-0.016	-0.016	0.000	0.000	0.000	0.000
95	B	111	GLY	0	-0.050	-0.003	18.474	-0.013	-0.013	0.000	0.000	0.000	0.000
96	B	112	VAL	0	-0.073	-0.036	18.568	-0.008	-0.008	0.000	0.000	0.000	0.000
97	B	113	PRO	0	0.045	0.042	17.267	0.004	0.004	0.000	0.000	0.000	0.000
98	B	114	ARG	1	0.887	0.894	9.632	0.276	0.276	0.000	0.000	0.000	0.000
99	B	115	GLU	-1	-0.883	-0.967	14.568	-0.070	-0.070	0.000	0.000	0.000	0.000
100	B	116	ARG	1	0.757	0.858	16.543	0.029	0.029	0.000	0.000	0.000	0.000
101	B	117	GLN	0	-0.065	-0.042	15.037	0.040	0.040	0.000	0.000	0.000	0.000
102	B	118	MET	0	-0.046	-0.031	11.486	0.004	0.004	0.000	0.000	0.000	0.000
103	B	119	GLU	-1	-0.812	-0.849	15.782	-0.033	-0.033	0.000	0.000	0.000	0.000
104	B	120	PRO	0	0.087	0.040	19.450	0.012	0.012	0.000	0.000	0.000	0.000
105	B	121	ALA	0	-0.118	-0.048	21.136	0.001	0.001	0.000	0.000	0.000	0.000
106	B	122	PHE	0	0.017	-0.020	16.683	0.005	0.005	0.000	0.000	0.000	0.000
107	B	123	ASP	-1	-0.803	-0.882	19.184	0.041	0.041	0.000	0.000	0.000	0.000
108	B	124	GLN	0	0.010	-0.011	20.243	0.014	0.014	0.000	0.000	0.000	0.000
109	B	125	PHE	0	-0.026	0.004	20.280	0.007	0.007	0.000	0.000	0.000	0.000
110	B	126	ARG	1	0.854	0.913	14.800	-0.056	-0.056	0.000	0.000	0.000	0.000
111	B	127	GLN	0	-0.051	-0.027	17.748	0.022	0.022	0.000	0.000	0.000	0.000
112	B	128	THR	0	-0.024	-0.014	19.503	0.008	0.008	0.000	0.000	0.000	0.000
113	B	129	TYR	0	-0.016	-0.018	15.642	0.000	0.000	0.000	0.000	0.000	0.000
114	B	130	ARG	1	0.905	0.951	15.378	-0.211	-0.211	0.000	0.000	0.000	0.000
115	B	131	GLN	0	-0.026	-0.013	17.641	0.025	0.025	0.000	0.000	0.000	0.000
116	B	132	TRP	0	0.090	0.052	21.006	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	133	ILE	0	0.037	0.023	15.003	0.001	0.001	0.000	0.000	0.000	0.000
118	B	134	ILE	0	-0.079	-0.036	17.811	0.005	0.005	0.000	0.000	0.000	0.000
119	B	135	GLU	-1	-0.920	-0.975	20.003	0.110	0.110	0.000	0.000	0.000	0.000
120	B	136	ALA	0	-0.010	0.000	20.705	-0.009	-0.009	0.000	0.000	0.000	0.000
121	B	137	MET	0	-0.013	-0.018	16.493	0.007	0.007	0.000	0.000	0.000	0.000
122	B	138	SER	0	0.000	0.025	21.105	-0.014	-0.014	0.000	0.000	0.000	0.000
123	B	139	GLU	-1	-0.839	-0.914	24.252	0.085	0.085	0.000	0.000	0.000	0.000
124	B	140	GLY	0	0.047	0.010	23.534	-0.009	-0.009	0.000	0.000	0.000	0.000
125	B	141	ILE	0	-0.032	-0.027	21.153	-0.008	-0.008	0.000	0.000	0.000	0.000
126	B	142	LYS	1	0.860	0.914	25.141	-0.106	-0.106	0.000	0.000	0.000	0.000
127	B	143	VAL	0	-0.043	-0.003	27.662	-0.009	-0.009	0.000	0.000	0.000	0.000
128	B	144	MET	0	-0.023	-0.016	24.310	-0.009	-0.009	0.000	0.000	0.000	0.000
129	B	145	ILE	0	0.011	0.015	27.792	-0.005	-0.005	0.000	0.000	0.000	0.000
130	B	146	GLY	0	-0.040	-0.019	30.116	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	147	LYS	1	0.901	0.977	29.981	-0.085	-0.085	0.000	0.000	0.000	0.000
132	B	148	PRO	0	-0.034	-0.014	31.905	0.002	0.002	0.000	0.000	0.000	0.000
133	B	149	LYS	1	0.892	0.934	29.118	-0.076	-0.076	0.000	0.000	0.000	0.000
134	B	150	ALA	0	0.129	0.082	31.400	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	151	GLN	0	0.009	-0.004	32.982	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	152	ASN	0	-0.033	-0.025	34.815	0.001	0.001	0.000	0.000	0.000	0.000
137	B	153	ILE	0	-0.020	0.012	34.897	-0.003	-0.003	0.000	0.000	0.000	0.000
138	B	154	ARG	1	0.863	0.941	37.572	-0.041	-0.041	0.000	0.000	0.000	0.000
139	B	155	GLN	0	0.035	0.029	41.298	0.001	0.001	0.000	0.000	0.000	0.000
140	B	156	GLY	0	0.018	0.003	43.911	0.000	0.000	0.000	0.000	0.000	0.000
141	B	157	ALA	0	0.016	-0.015	46.534	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	158	LYS	1	0.943	0.967	49.804	-0.027	-0.027	0.000	0.000	0.000	0.000
143	B	159	GLU	-1	-0.810	-0.866	42.737	0.037	0.037	0.000	0.000	0.000	0.000
144	B	160	PRO	0	0.069	0.051	45.939	0.000	0.000	0.000	0.000	0.000	0.000
145	B	161	TYR	0	0.044	0.000	43.250	0.001	0.001	0.000	0.000	0.000	0.000
146	B	162	PRO	0	0.022	-0.002	43.249	0.002	0.002	0.000	0.000	0.000	0.000
147	B	163	GLU	-1	-0.862	-0.935	41.347	0.032	0.032	0.000	0.000	0.000	0.000
148	B	164	PHE	0	-0.086	-0.031	40.060	0.003	0.003	0.000	0.000	0.000	0.000
149	B	165	VAL	0	-0.002	-0.009	38.819	0.003	0.003	0.000	0.000	0.000	0.000
150	B	166	ASP	-1	-0.933	-0.947	36.808	0.044	0.044	0.000	0.000	0.000	0.000
151	B	167	ARG	1	0.832	0.883	35.467	-0.040	-0.040	0.000	0.000	0.000	0.000
152	B	168	LEU	0	-0.044	-0.027	34.675	0.005	0.005	0.000	0.000	0.000	0.000
153	B	169	LEU	0	-0.003	-0.001	33.536	0.005	0.005	0.000	0.000	0.000	0.000
154	B	170	SER	0	-0.005	0.003	31.407	0.006	0.006	0.000	0.000	0.000	0.000
155	B	171	GLN	0	0.032	0.008	29.845	0.002	0.002	0.000	0.000	0.000	0.000
156	B	172	ILE	0	0.035	0.038	28.872	0.007	0.007	0.000	0.000	0.000	0.000
157	B	173	LYS	1	0.921	0.976	25.115	-0.067	-0.067	0.000	0.000	0.000	0.000
158	B	174	SER	0	-0.129	-0.087	25.434	0.007	0.007	0.000	0.000	0.000	0.000
159	B	175	GLU	-1	-0.861	-0.938	24.377	0.096	0.096	0.000	0.000	0.000	0.000
160	B	176	GLY	0	-0.051	-0.007	22.006	0.009	0.009	0.000	0.000	0.000	0.000
161	B	177	HIS	0	-0.022	-0.017	21.973	0.012	0.012	0.000	0.000	0.000	0.000
162	B	178	PRO	0	0.011	-0.009	22.530	-0.006	-0.006	0.000	0.000	0.000	0.000
163	B	179	GLN	0	0.016	-0.002	23.948	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	180	GLU	-1	-0.909	-0.945	26.731	0.048	0.048	0.000	0.000	0.000	0.000
165	B	181	ILE	0	0.029	0.007	26.390	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	182	SER	0	0.007	0.007	27.227	-0.001	-0.001	0.000	0.000	0.000	0.000
167	B	183	LYS	1	0.888	0.913	29.182	-0.041	-0.041	0.000	0.000	0.000	0.000
168	B	184	PHE	0	0.024	0.018	32.182	-0.002	-0.002	0.000	0.000	0.000	0.000
169	B	185	LEU	0	0.016	0.004	29.732	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	186	THR	0	0.000	0.009	32.854	-0.002	-0.002	0.000	0.000	0.000	0.000
171	B	187	ASP	-1	-0.860	-0.902	35.180	0.037	0.037	0.000	0.000	0.000	0.000
172	B	188	THR	0	-0.037	-0.025	36.857	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	189	LEU	0	0.001	-0.010	34.605	-0.002	-0.002	0.000	0.000	0.000	0.000
174	B	190	THR	0	-0.032	-0.025	38.091	-0.002	-0.002	0.000	0.000	0.000	0.000
175	B	191	ILE	0	0.066	0.027	40.350	-0.002	-0.002	0.000	0.000	0.000	0.000
176	B	192	GLN	0	-0.039	-0.014	40.691	0.001	0.001	0.000	0.000	0.000	0.000
177	B	193	ASN	0	-0.038	-0.037	38.357	-0.002	-0.002	0.000	0.000	0.000	0.000
178	B	194	ALA	0	0.065	0.053	42.179	0.000	0.000	0.000	0.000	0.000	0.000
179	B	195	ASN	0	-0.055	-0.037	44.870	-0.001	-0.001	0.000	0.000	0.000	0.000
180	B	196	GLU	-1	-0.818	-0.931	47.936	0.029	0.029	0.000	0.000	0.000	0.000
181	B	197	GLU	-1	-0.926	-0.961	50.892	0.023	0.023	0.000	0.000	0.000	0.000
182	B	198	CYS	0	-0.078	-0.014	47.899	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	199	ARG	1	0.797	0.912	45.754	-0.033	-0.033	0.000	0.000	0.000	0.000
184	B	200	ASN	0	-0.092	-0.047	48.970	-0.001	-0.001	0.000	0.000	0.000	0.000
185	B	201	ALA	0	0.045	0.031	51.760	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	202	MET	0	0.038	0.017	45.460	0.000	0.000	0.000	0.000	0.000	0.000
187	B	203	ARG	1	0.825	0.933	49.493	-0.026	-0.026	0.000	0.000	0.000	0.000
188	B	204	HIS	0	-0.013	-0.020	51.857	0.000	0.000	0.000	0.000	0.000	0.000
189	B	205	LEU	0	-0.050	-0.004	47.189	0.000	0.000	0.000	0.000	0.000	0.000
190	B	206	ARG	1	0.900	0.942	45.241	-0.024	-0.024	0.000	0.000	0.000	0.000
191	B	207	PRO	0	-0.001	-0.005	40.472	0.000	0.000	0.000	0.000	0.000	0.000
192	B	208	GLU	-1	-0.871	-0.937	40.348	0.032	0.032	0.000	0.000	0.000	0.000
193	B	209	ASP	-1	-0.846	-0.899	41.436	0.024	0.024	0.000	0.000	0.000	0.000
194	B	210	THR	0	-0.007	-0.024	41.764	0.002	0.002	0.000	0.000	0.000	0.000
195	B	211	LEU	0	0.025	0.015	38.248	0.000	0.000	0.000	0.000	0.000	0.000
196	B	212	GLU	-1	-0.841	-0.935	41.809	0.025	0.025	0.000	0.000	0.000	0.000
197	B	213	GLU	-1	-0.911	-0.947	44.786	0.020	0.020	0.000	0.000	0.000	0.000
198	B	214	LYS	1	0.820	0.903	40.653	-0.034	-0.034	0.000	0.000	0.000	0.000
199	B	215	MET	0	-0.040	-0.047	42.826	0.000	0.000	0.000	0.000	0.000	0.000
200	B	216	TYR	0	-0.036	-0.016	46.198	-0.001	-0.001	0.000	0.000	0.000	0.000
201	B	217	ALA	0	0.005	0.007	49.189	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	219	ARG	1	0.897	0.955	50.350	-0.018	-0.018	0.000	0.000	0.000	0.000
203	B	220	ASP	-1	-0.978	-0.975	51.614	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:17:PRO)