FMO DATABASE

FMODB ID: YZQ22

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	OptAll
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	-2119823.953533
FMO2-HF: Nuclear repulsion	2037398.596266
FMO2-HF: Total energy	-82425.357267
FMO2-MP2: Total energy	-82662.228718

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.
-5.523	-2.637	2.919	-1.997	-3.807	0.002

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 : 0.050 / q_NPA : 0.005

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	0.104	0.046	3.725	-1.431	0.305	0.004	-0.799	-0.941	0.000
4	B	20	TYR	0	0.018	0.022	2.596	-1.980	-1.132	2.914	-1.142	-2.620	0.002
5	B	21	THR	0	0.018	0.006	4.149	-1.258	-0.956	0.001	-0.056	-0.246	0.000
6	B	22	THR	0	0.034	0.015	6.084	-0.236	-0.236	0.000	0.000	0.000	0.000
7	B	23	TRP	0	-0.011	0.005	7.737	-0.257	-0.257	0.000	0.000	0.000	0.000
8	B	24	VAL	0	0.009	0.009	7.675	-0.228	-0.228	0.000	0.000	0.000	0.000
9	B	25	ASN	0	-0.007	-0.003	9.944	-0.216	-0.216	0.000	0.000	0.000	0.000
10	B	26	THR	0	0.032	0.009	11.992	-0.120	-0.120	0.000	0.000	0.000	0.000
11	B	27	ILE	0	-0.027	-0.011	12.550	-0.081	-0.081	0.000	0.000	0.000	0.000
12	B	28	GLN	0	-0.034	-0.031	12.982	-0.040	-0.040	0.000	0.000	0.000	0.000
13	B	29	THR	0	-0.036	-0.016	15.877	-0.055	-0.055	0.000	0.000	0.000	0.000
14	B	30	ASN	0	-0.075	-0.037	17.628	-0.029	-0.029	0.000	0.000	0.000	0.000
15	B	31	GLY	0	0.048	0.044	18.056	-0.030	-0.030	0.000	0.000	0.000	0.000
16	B	32	LEU	0	0.001	-0.003	15.177	0.023	0.023	0.000	0.000	0.000	0.000
17	B	33	LEU	0	-0.058	-0.005	17.833	-0.031	-0.031	0.000	0.000	0.000	0.000
18	B	34	ASN	0	0.026	0.015	19.670	-0.024	-0.024	0.000	0.000	0.000	0.000
19	B	35	GLU	-1	-0.867	-0.946	19.837	0.156	0.156	0.000	0.000	0.000	0.000
20	B	36	ALA	0	-0.002	0.009	18.297	0.006	0.006	0.000	0.000	0.000	0.000
21	B	37	SER	0	0.007	-0.029	15.584	0.027	0.027	0.000	0.000	0.000	0.000
22	B	38	GLN	0	0.000	-0.002	15.544	0.027	0.027	0.000	0.000	0.000	0.000
23	B	39	ASN	0	0.014	0.003	17.232	-0.009	-0.009	0.000	0.000	0.000	0.000
24	B	40	LEU	0	-0.025	0.004	10.782	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	41	PHE	0	0.032	0.005	11.727	0.023	0.023	0.000	0.000	0.000	0.000
26	B	42	GLY	0	0.010	0.018	13.403	-0.036	-0.036	0.000	0.000	0.000	0.000
27	B	43	ILE	0	-0.035	-0.007	12.838	-0.041	-0.041	0.000	0.000	0.000	0.000
28	B	44	LEU	0	-0.047	-0.028	8.026	-0.022	-0.022	0.000	0.000	0.000	0.000
29	B	45	SER	0	-0.022	-0.015	9.549	-0.068	-0.068	0.000	0.000	0.000	0.000
30	B	46	VAL	0	-0.042	-0.024	11.665	-0.046	-0.046	0.000	0.000	0.000	0.000
31	B	47	ASP	-1	-0.823	-0.896	12.440	-0.077	-0.077	0.000	0.000	0.000	0.000
32	B	48	CYS	0	-0.044	-0.004	8.134	-0.009	-0.009	0.000	0.000	0.000	0.000
33	B	49	THR	0	-0.026	-0.042	10.530	0.062	0.062	0.000	0.000	0.000	0.000
34	B	50	SER	0	0.024	-0.023	11.656	0.040	0.040	0.000	0.000	0.000	0.000
35	B	51	GLU	-1	-0.821	-0.864	10.779	-0.284	-0.284	0.000	0.000	0.000	0.000
36	B	52	GLU	-1	-0.802	-0.865	6.636	-0.317	-0.317	0.000	0.000	0.000	0.000
37	B	53	MET	0	-0.038	-0.003	8.378	0.227	0.227	0.000	0.000	0.000	0.000
38	B	54	ASN	0	0.028	0.023	10.934	0.107	0.107	0.000	0.000	0.000	0.000
39	B	55	ALA	0	0.010	0.009	6.819	0.049	0.049	0.000	0.000	0.000	0.000
40	B	56	PHE	0	-0.035	-0.024	6.180	0.411	0.411	0.000	0.000	0.000	0.000
41	B	57	LEU	0	0.033	0.011	8.919	0.054	0.054	0.000	0.000	0.000	0.000
42	B	58	ASP	-1	-0.837	-0.911	11.260	0.157	0.157	0.000	0.000	0.000	0.000
43	B	59	VAL	0	-0.066	-0.023	6.074	0.004	0.004	0.000	0.000	0.000	0.000
44	B	60	VAL	0	0.005	0.009	9.400	0.086	0.086	0.000	0.000	0.000	0.000
45	B	61	PRO	0	-0.004	0.008	11.535	-0.088	-0.088	0.000	0.000	0.000	0.000
46	B	62	GLY	0	-0.007	-0.014	13.388	-0.050	-0.050	0.000	0.000	0.000	0.000
47	B	63	GLN	0	0.028	0.016	16.606	-0.026	-0.026	0.000	0.000	0.000	0.000
48	B	64	ALA	0	-0.015	-0.030	18.931	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	65	GLY	0	0.046	0.037	21.144	0.000	0.000	0.000	0.000	0.000	0.000
50	B	66	GLN	0	0.012	-0.026	19.803	-0.021	-0.021	0.000	0.000	0.000	0.000
51	B	67	LYS	1	0.793	0.880	13.788	-0.264	-0.264	0.000	0.000	0.000	0.000
52	B	68	GLN	0	-0.047	-0.022	19.261	-0.010	-0.010	0.000	0.000	0.000	0.000
53	B	69	ILE	0	0.019	0.023	22.563	-0.005	-0.005	0.000	0.000	0.000	0.000
54	B	70	LEU	0	-0.011	-0.006	17.177	-0.002	-0.002	0.000	0.000	0.000	0.000
55	B	71	LEU	0	0.011	0.002	17.890	-0.009	-0.009	0.000	0.000	0.000	0.000
56	B	72	ASP	-1	-0.811	-0.910	21.334	0.072	0.072	0.000	0.000	0.000	0.000
57	B	73	ALA	0	-0.049	-0.018	23.574	-0.011	-0.011	0.000	0.000	0.000	0.000
58	B	74	ILE	0	0.012	-0.013	18.247	-0.007	-0.007	0.000	0.000	0.000	0.000
59	B	75	ASP	-1	-0.825	-0.893	22.612	0.047	0.047	0.000	0.000	0.000	0.000
60	B	76	LYS	1	0.880	0.937	25.202	-0.071	-0.071	0.000	0.000	0.000	0.000
61	B	77	ILE	0	-0.024	-0.010	24.493	-0.006	-0.006	0.000	0.000	0.000	0.000
62	B	78	ALA	0	-0.027	-0.012	23.934	-0.007	-0.007	0.000	0.000	0.000	0.000
63	B	79	ASP	-1	-0.870	-0.937	25.902	0.022	0.022	0.000	0.000	0.000	0.000
64	B	80	ASP	-1	-0.851	-0.879	29.464	0.027	0.027	0.000	0.000	0.000	0.000
65	B	81	TRP	0	0.004	-0.016	27.250	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	82	ASP	-1	-0.736	-0.885	28.219	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	83	ASN	0	-0.097	-0.037	30.569	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	84	ARG	1	0.778	0.848	32.329	-0.029	-0.029	0.000	0.000	0.000	0.000
69	B	85	HIS	1	0.769	0.886	30.550	-0.010	-0.010	0.000	0.000	0.000	0.000
70	B	86	PRO	0	0.044	0.044	32.363	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	87	LEU	0	0.006	-0.010	30.298	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	88	PRO	0	-0.024	-0.025	33.915	-0.001	-0.001	0.000	0.000	0.000	0.000
73	B	89	ASN	0	-0.037	-0.019	34.732	-0.001	-0.001	0.000	0.000	0.000	0.000
74	B	90	ALA	0	0.036	0.036	30.183	-0.003	-0.003	0.000	0.000	0.000	0.000
75	B	91	PRO	0	-0.006	0.006	28.640	0.001	0.001	0.000	0.000	0.000	0.000
76	B	92	LEU	0	0.030	0.005	26.446	0.000	0.000	0.000	0.000	0.000	0.000
77	B	93	VAL	0	-0.021	-0.013	23.075	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	94	ALA	0	0.012	0.012	22.996	0.005	0.005	0.000	0.000	0.000	0.000
79	B	95	PRO	0	0.006	-0.002	24.998	-0.006	-0.006	0.000	0.000	0.000	0.000
80	B	96	PRO	0	0.034	0.023	24.475	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	97	GLN	0	0.014	0.006	24.998	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	98	GLY	0	0.027	0.018	26.991	0.006	0.006	0.000	0.000	0.000	0.000
83	B	99	PRO	0	-0.003	-0.005	27.167	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	100	ILE	0	0.035	0.028	22.210	0.002	0.002	0.000	0.000	0.000	0.000
85	B	101	PRO	0	0.008	-0.005	26.503	0.005	0.005	0.000	0.000	0.000	0.000
86	B	102	MET	0	0.013	0.012	24.288	-0.002	-0.002	0.000	0.000	0.000	0.000
87	B	103	THR	0	0.026	0.018	26.429	0.004	0.004	0.000	0.000	0.000	0.000
88	B	104	ALA	0	0.040	0.008	24.407	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	105	ARG	1	0.842	0.925	22.206	0.034	0.034	0.000	0.000	0.000	0.000
90	B	106	PHE	0	-0.032	-0.021	21.508	-0.005	-0.005	0.000	0.000	0.000	0.000
91	B	107	ILE	0	0.006	0.020	20.409	-0.009	-0.009	0.000	0.000	0.000	0.000
92	B	108	ARG	1	0.816	0.899	18.190	-0.051	-0.051	0.000	0.000	0.000	0.000
93	B	109	GLY	0	0.025	0.007	16.691	0.000	0.000	0.000	0.000	0.000	0.000
94	B	110	LEU	0	-0.037	-0.015	17.303	-0.018	-0.018	0.000	0.000	0.000	0.000
95	B	111	GLY	0	-0.005	-0.004	19.023	-0.003	-0.003	0.000	0.000	0.000	0.000
96	B	112	VAL	0	-0.040	-0.004	18.519	0.002	0.002	0.000	0.000	0.000	0.000
97	B	113	PRO	0	0.013	0.031	17.415	-0.010	-0.010	0.000	0.000	0.000	0.000
98	B	114	ARG	1	0.894	0.886	9.681	0.490	0.490	0.000	0.000	0.000	0.000
99	B	115	GLU	-1	-0.841	-0.928	14.939	-0.180	-0.180	0.000	0.000	0.000	0.000
100	B	116	ARG	1	0.680	0.790	16.950	0.100	0.100	0.000	0.000	0.000	0.000
101	B	117	GLN	0	-0.012	-0.025	14.782	0.028	0.028	0.000	0.000	0.000	0.000
102	B	118	MET	0	-0.041	-0.027	11.721	-0.011	-0.011	0.000	0.000	0.000	0.000
103	B	119	GLU	-1	-0.800	-0.842	15.962	-0.096	-0.096	0.000	0.000	0.000	0.000
104	B	120	PRO	0	0.011	0.004	19.689	0.007	0.007	0.000	0.000	0.000	0.000
105	B	121	ALA	0	-0.053	-0.030	21.469	0.011	0.011	0.000	0.000	0.000	0.000
106	B	122	PHE	0	0.000	-0.001	16.373	0.010	0.010	0.000	0.000	0.000	0.000
107	B	123	ASP	-1	-0.796	-0.892	18.982	-0.070	-0.070	0.000	0.000	0.000	0.000
108	B	124	GLN	0	0.021	0.000	19.942	0.014	0.014	0.000	0.000	0.000	0.000
109	B	125	PHE	0	-0.029	0.011	20.071	0.012	0.012	0.000	0.000	0.000	0.000
110	B	126	ARG	1	0.829	0.904	14.538	0.100	0.100	0.000	0.000	0.000	0.000
111	B	127	GLN	0	-0.053	-0.046	17.151	0.028	0.028	0.000	0.000	0.000	0.000
112	B	128	THR	0	-0.030	-0.024	18.897	0.016	0.016	0.000	0.000	0.000	0.000
113	B	129	TYR	0	-0.033	-0.030	15.200	0.015	0.015	0.000	0.000	0.000	0.000
114	B	130	ARG	1	0.853	0.907	14.724	-0.084	-0.084	0.000	0.000	0.000	0.000
115	B	131	GLN	0	-0.026	-0.002	16.949	0.028	0.028	0.000	0.000	0.000	0.000
116	B	132	TRP	0	0.087	0.033	20.427	0.007	0.007	0.000	0.000	0.000	0.000
117	B	133	ILE	0	0.027	0.023	14.583	0.011	0.011	0.000	0.000	0.000	0.000
118	B	134	ILE	0	-0.051	-0.017	17.317	0.017	0.017	0.000	0.000	0.000	0.000
119	B	135	GLU	-1	-0.892	-0.963	19.790	0.068	0.068	0.000	0.000	0.000	0.000
120	B	136	ALA	0	0.010	0.008	20.946	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	137	MET	0	-0.017	-0.016	16.769	0.017	0.017	0.000	0.000	0.000	0.000
122	B	138	SER	0	0.004	0.020	21.180	-0.005	-0.005	0.000	0.000	0.000	0.000
123	B	139	GLU	-1	-0.855	-0.914	24.346	0.069	0.069	0.000	0.000	0.000	0.000
124	B	140	GLY	0	0.050	0.013	23.965	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	141	ILE	0	-0.024	-0.013	21.490	-0.003	-0.003	0.000	0.000	0.000	0.000
126	B	142	LYS	1	0.846	0.902	25.359	-0.086	-0.086	0.000	0.000	0.000	0.000
127	B	143	VAL	0	-0.039	0.000	27.844	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	144	MET	0	-0.011	0.007	24.434	-0.007	-0.007	0.000	0.000	0.000	0.000
129	B	145	ILE	0	0.012	0.007	27.886	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	146	GLY	0	-0.045	-0.022	30.250	-0.005	-0.005	0.000	0.000	0.000	0.000
131	B	147	LYS	1	0.915	0.981	30.370	-0.088	-0.088	0.000	0.000	0.000	0.000
132	B	148	PRO	0	-0.039	-0.012	32.567	0.002	0.002	0.000	0.000	0.000	0.000
133	B	149	LYS	1	0.904	0.945	29.561	-0.088	-0.088	0.000	0.000	0.000	0.000
134	B	150	ALA	0	0.109	0.074	31.781	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	151	GLN	0	0.021	-0.011	33.468	-0.007	-0.007	0.000	0.000	0.000	0.000
136	B	152	ASN	0	-0.045	-0.019	35.040	0.000	0.000	0.000	0.000	0.000	0.000
137	B	153	ILE	0	-0.018	0.014	35.324	-0.004	-0.004	0.000	0.000	0.000	0.000
138	B	154	ARG	1	0.855	0.914	38.195	-0.050	-0.050	0.000	0.000	0.000	0.000
139	B	155	GLN	0	0.063	0.041	41.957	0.001	0.001	0.000	0.000	0.000	0.000
140	B	156	GLY	0	0.024	0.007	44.457	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	157	ALA	0	0.006	-0.023	47.077	-0.001	-0.001	0.000	0.000	0.000	0.000
142	B	158	LYS	1	0.928	0.963	49.830	-0.032	-0.032	0.000	0.000	0.000	0.000
143	B	159	GLU	-1	-0.815	-0.862	42.972	0.046	0.046	0.000	0.000	0.000	0.000
144	B	160	PRO	0	0.056	0.034	46.121	0.000	0.000	0.000	0.000	0.000	0.000
145	B	161	TYR	0	0.015	-0.015	43.470	0.002	0.002	0.000	0.000	0.000	0.000
146	B	162	PRO	0	0.034	0.001	43.039	0.003	0.003	0.000	0.000	0.000	0.000
147	B	163	GLU	-1	-0.869	-0.928	41.220	0.041	0.041	0.000	0.000	0.000	0.000
148	B	164	PHE	0	-0.052	-0.027	40.252	0.003	0.003	0.000	0.000	0.000	0.000
149	B	165	VAL	0	-0.011	-0.005	38.939	0.004	0.004	0.000	0.000	0.000	0.000
150	B	166	ASP	-1	-0.928	-0.947	36.638	0.063	0.063	0.000	0.000	0.000	0.000
151	B	167	ARG	1	0.832	0.879	35.430	-0.049	-0.049	0.000	0.000	0.000	0.000
152	B	168	LEU	0	-0.044	-0.016	34.781	0.006	0.006	0.000	0.000	0.000	0.000
153	B	169	LEU	0	0.006	-0.003	33.513	0.006	0.006	0.000	0.000	0.000	0.000
154	B	170	SER	0	-0.002	0.000	31.234	0.010	0.010	0.000	0.000	0.000	0.000
155	B	171	GLN	0	0.000	-0.007	29.812	0.003	0.003	0.000	0.000	0.000	0.000
156	B	172	ILE	0	0.032	0.033	28.967	0.010	0.010	0.000	0.000	0.000	0.000
157	B	173	LYS	1	0.916	0.964	24.235	-0.114	-0.114	0.000	0.000	0.000	0.000
158	B	174	SER	0	-0.130	-0.081	25.450	0.010	0.010	0.000	0.000	0.000	0.000
159	B	175	GLU	-1	-0.834	-0.935	24.249	0.124	0.124	0.000	0.000	0.000	0.000
160	B	176	GLY	0	-0.021	0.005	22.242	0.013	0.013	0.000	0.000	0.000	0.000
161	B	177	HIS	0	-0.052	-0.030	22.627	0.014	0.014	0.000	0.000	0.000	0.000
162	B	178	PRO	0	0.020	0.007	22.623	-0.005	-0.005	0.000	0.000	0.000	0.000
163	B	179	GLN	0	-0.037	-0.034	24.375	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	180	GLU	-1	-0.854	-0.918	27.256	0.080	0.080	0.000	0.000	0.000	0.000
165	B	181	ILE	0	0.022	0.009	26.864	-0.007	-0.007	0.000	0.000	0.000	0.000
166	B	182	SER	0	0.029	0.013	27.842	-0.003	-0.003	0.000	0.000	0.000	0.000
167	B	183	LYS	1	0.856	0.913	29.841	-0.066	-0.066	0.000	0.000	0.000	0.000
168	B	184	PHE	0	0.023	0.012	32.754	-0.004	-0.004	0.000	0.000	0.000	0.000
169	B	185	LEU	0	0.015	0.007	30.232	-0.005	-0.005	0.000	0.000	0.000	0.000
170	B	186	THR	0	-0.002	-0.005	33.262	-0.004	-0.004	0.000	0.000	0.000	0.000
171	B	187	ASP	-1	-0.839	-0.883	35.652	0.057	0.057	0.000	0.000	0.000	0.000
172	B	188	THR	0	-0.021	-0.016	37.368	-0.005	-0.005	0.000	0.000	0.000	0.000
173	B	189	LEU	0	-0.020	-0.008	35.073	-0.004	-0.004	0.000	0.000	0.000	0.000
174	B	190	THR	0	-0.008	-0.027	38.452	-0.004	-0.004	0.000	0.000	0.000	0.000
175	B	191	ILE	0	0.055	0.027	40.800	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	192	GLN	0	-0.039	-0.012	41.450	0.000	0.000	0.000	0.000	0.000	0.000
177	B	193	ASN	0	-0.022	-0.026	39.275	-0.003	-0.003	0.000	0.000	0.000	0.000
178	B	194	ALA	0	0.077	0.059	42.574	0.000	0.000	0.000	0.000	0.000	0.000
179	B	195	ASN	0	-0.022	-0.004	45.118	0.000	0.000	0.000	0.000	0.000	0.000
180	B	196	GLU	-1	-0.841	-0.930	48.295	0.038	0.038	0.000	0.000	0.000	0.000
181	B	197	GLU	-1	-0.934	-0.952	51.374	0.029	0.029	0.000	0.000	0.000	0.000
182	B	198	CYS	0	-0.079	-0.013	47.930	-0.001	-0.001	0.000	0.000	0.000	0.000
183	B	199	ARG	1	0.814	0.880	45.734	-0.043	-0.043	0.000	0.000	0.000	0.000
184	B	200	ASN	0	-0.041	-0.016	49.462	0.000	0.000	0.000	0.000	0.000	0.000
185	B	201	ALA	0	0.037	0.020	51.885	-0.001	-0.001	0.000	0.000	0.000	0.000
186	B	202	MET	0	-0.031	-0.014	45.825	0.000	0.000	0.000	0.000	0.000	0.000
187	B	203	ARG	1	0.810	0.908	49.438	-0.035	-0.035	0.000	0.000	0.000	0.000
188	B	204	HIS	0	-0.034	-0.021	52.493	0.000	0.000	0.000	0.000	0.000	0.000
189	B	205	LEU	0	-0.021	0.011	47.583	0.000	0.000	0.000	0.000	0.000	0.000
190	B	206	ARG	1	0.857	0.921	45.461	-0.038	-0.038	0.000	0.000	0.000	0.000
191	B	207	PRO	0	-0.019	-0.018	40.643	0.000	0.000	0.000	0.000	0.000	0.000
192	B	208	GLU	-1	-0.829	-0.920	40.784	0.047	0.047	0.000	0.000	0.000	0.000
193	B	209	ASP	-1	-0.833	-0.897	41.520	0.040	0.040	0.000	0.000	0.000	0.000
194	B	210	THR	0	-0.041	-0.044	41.601	0.002	0.002	0.000	0.000	0.000	0.000
195	B	211	LEU	0	0.023	0.013	38.296	0.000	0.000	0.000	0.000	0.000	0.000
196	B	212	GLU	-1	-0.818	-0.918	41.707	0.041	0.041	0.000	0.000	0.000	0.000
197	B	213	GLU	-1	-0.892	-0.944	44.594	0.031	0.031	0.000	0.000	0.000	0.000
198	B	214	LYS	1	0.802	0.910	41.133	-0.051	-0.051	0.000	0.000	0.000	0.000
199	B	215	MET	0	-0.036	-0.040	42.954	0.000	0.000	0.000	0.000	0.000	0.000
200	B	216	TYR	0	-0.033	0.003	46.447	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	217	ALA	0	0.033	0.026	49.393	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	219	ARG	1	0.848	0.916	49.777	-0.027	-0.027	0.000	0.000	0.000	0.000
203	B	220	ASP	-1	-0.964	-0.965	51.553	0.027	0.027	0.000	0.000	0.000	0.000

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