FMO DATABASE

FMODB ID: 39JQL

Calculation Name: 5VRE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5VRE

Chain ID: A

ChEMBL ID:

UniProt ID: K9UJK2

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1983546.383293
FMO2-HF: Nuclear repulsion	1911642.621782
FMO2-HF: Total energy	-71903.761511
FMO2-MP2: Total energy	-72119.649004

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:7:GLN)

Summations of interaction energy for fragment #1(A:7:GLN)

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.
-10.455	-5.782	1.676	-2.603	-3.746	-0.013

Interaction energy analysis for fragmet #1(A:7:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.029 / q_NPA : 0.000

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	A	9	GLU	-1	-0.770	-0.842	3.595	-2.300	-0.598	0.001	-0.778	-0.924	0.003
4	A	10	THR	0	0.028	0.004	2.443	-5.187	-3.188	1.085	-1.279	-1.805	-0.016
5	A	11	GLY	0	0.082	0.049	3.595	0.406	0.867	0.002	-0.184	-0.279	0.000
6	A	12	ARG	1	0.800	0.867	5.083	0.369	0.480	-0.001	-0.007	-0.103	0.000
7	A	13	ILE	0	-0.067	-0.041	7.285	0.130	0.130	0.000	0.000	0.000	0.000
8	A	14	GLU	-1	-0.799	-0.898	6.774	-2.399	-2.399	0.000	0.000	0.000	0.000
9	A	15	ALA	0	0.035	0.029	8.727	0.213	0.213	0.000	0.000	0.000	0.000
10	A	16	PHE	0	-0.047	-0.021	10.458	0.142	0.142	0.000	0.000	0.000	0.000
11	A	17	SER	0	0.017	-0.012	12.123	0.040	0.040	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.839	-0.911	12.370	-0.906	-0.906	0.000	0.000	0.000	0.000
13	A	19	GLY	0	-0.030	-0.013	14.177	0.078	0.078	0.000	0.000	0.000	0.000
14	A	20	VAL	0	-0.031	-0.023	16.739	0.047	0.047	0.000	0.000	0.000	0.000
15	A	21	PHE	0	0.028	0.003	15.647	0.045	0.045	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.006	0.015	18.462	0.036	0.036	0.000	0.000	0.000	0.000
17	A	23	ILE	0	-0.001	-0.005	20.353	0.032	0.032	0.000	0.000	0.000	0.000
18	A	24	ALA	0	-0.006	0.003	22.168	0.022	0.022	0.000	0.000	0.000	0.000
19	A	25	ILE	0	-0.005	-0.006	20.907	0.021	0.021	0.000	0.000	0.000	0.000
20	A	26	THR	0	-0.027	-0.029	24.508	0.028	0.028	0.000	0.000	0.000	0.000
21	A	27	LEU	0	0.004	0.004	26.506	0.020	0.020	0.000	0.000	0.000	0.000
22	A	28	LEU	0	-0.022	0.003	27.459	0.015	0.015	0.000	0.000	0.000	0.000
23	A	29	VAL	0	-0.020	-0.017	30.203	0.009	0.009	0.000	0.000	0.000	0.000
24	A	30	LEU	0	-0.043	-0.027	31.657	0.011	0.011	0.000	0.000	0.000	0.000
25	A	31	GLU	-1	-0.851	-0.907	33.660	-0.121	-0.121	0.000	0.000	0.000	0.000
26	A	32	ILE	0	0.004	0.003	35.045	0.006	0.006	0.000	0.000	0.000	0.000
27	A	33	LYS	1	0.834	0.940	37.582	0.111	0.111	0.000	0.000	0.000	0.000
28	A	34	VAL	0	0.013	0.003	40.656	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	35	PRO	0	0.006	0.004	43.178	0.003	0.003	0.000	0.000	0.000	0.000
30	A	36	GLN	0	0.012	0.000	46.663	0.007	0.007	0.000	0.000	0.000	0.000
31	A	37	HIS	0	0.095	0.019	48.986	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	38	LYS	1	0.911	0.960	52.063	0.045	0.045	0.000	0.000	0.000	0.000
33	A	39	ILE	0	0.048	0.031	50.318	0.000	0.000	0.000	0.000	0.000	0.000
34	A	40	VAL	0	0.000	0.020	50.935	0.000	0.000	0.000	0.000	0.000	0.000
35	A	41	GLU	-1	-0.963	-0.974	52.982	-0.045	-0.045	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.034	0.001	56.362	0.000	0.000	0.000	0.000	0.000	0.000
37	A	43	VAL	0	-0.043	-0.022	53.506	0.000	0.000	0.000	0.000	0.000	0.000
38	A	44	GLY	0	0.048	0.026	54.983	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	45	LEU	0	0.021	-0.021	48.050	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	46	VAL	0	0.011	0.006	49.596	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	47	SER	0	0.042	0.014	49.503	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	48	SER	0	0.025	0.015	48.833	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	49	LEU	0	0.033	0.019	44.594	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	50	LEU	0	0.001	0.016	44.883	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.067	-0.040	45.865	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	52	LEU	0	0.024	0.004	41.715	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	TRP	0	0.007	0.011	41.658	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	54	PRO	0	-0.009	-0.014	40.396	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	55	SER	0	0.027	-0.015	38.202	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	56	TYR	0	-0.082	-0.050	36.627	-0.009	-0.009	0.000	0.000	0.000	0.000
51	A	57	LEU	0	-0.044	-0.014	35.798	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	58	ALA	0	0.059	0.026	34.722	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	59	PHE	0	0.005	0.028	30.673	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	60	LEU	0	0.022	0.012	30.961	-0.018	-0.018	0.000	0.000	0.000	0.000
55	A	61	THR	0	-0.011	-0.016	30.330	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	62	SER	0	0.011	-0.005	28.981	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	63	PHE	0	0.010	0.017	25.891	-0.029	-0.029	0.000	0.000	0.000	0.000
58	A	64	ALA	0	-0.006	-0.004	25.385	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	65	SER	0	-0.020	-0.012	24.891	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	66	ILE	0	-0.001	-0.018	21.579	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	67	LEU	0	0.053	0.035	20.418	-0.046	-0.046	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.027	0.001	19.939	-0.065	-0.065	0.000	0.000	0.000	0.000
63	A	69	MET	0	-0.065	-0.018	19.688	-0.054	-0.054	0.000	0.000	0.000	0.000
64	A	70	TRP	0	-0.012	0.004	13.685	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.009	-0.007	15.326	-0.114	-0.114	0.000	0.000	0.000	0.000
66	A	72	ASN	0	-0.083	-0.066	15.199	-0.128	-0.128	0.000	0.000	0.000	0.000
67	A	73	HIS	0	-0.027	-0.005	11.661	-0.047	-0.047	0.000	0.000	0.000	0.000
68	A	74	HIS	0	0.005	-0.005	8.988	-0.054	-0.054	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.825	0.913	10.324	0.676	0.676	0.000	0.000	0.000	0.000
70	A	76	ILE	0	-0.091	-0.047	10.880	-0.135	-0.135	0.000	0.000	0.000	0.000
71	A	77	PHE	0	-0.043	-0.030	6.680	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	78	SER	0	-0.031	-0.018	6.541	-0.614	-0.614	0.000	0.000	0.000	0.000
73	A	79	LEU	0	-0.052	-0.007	7.104	-0.613	-0.613	0.000	0.000	0.000	0.000
74	A	80	VAL	0	-0.040	-0.030	7.261	-0.094	-0.094	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.044	0.017	2.580	-0.654	-0.287	0.590	-0.348	-0.610	0.000
76	A	82	ARG	1	0.901	0.945	4.473	1.368	1.401	-0.001	-0.007	-0.025	0.000
77	A	83	THR	0	0.035	0.024	5.857	-0.191	-0.191	0.000	0.000	0.000	0.000
78	A	84	ASP	-1	-0.812	-0.910	8.464	0.198	0.198	0.000	0.000	0.000	0.000
79	A	85	HIS	0	0.038	0.013	12.149	-0.087	-0.087	0.000	0.000	0.000	0.000
80	A	86	ALA	0	-0.015	-0.008	14.551	-0.050	-0.050	0.000	0.000	0.000	0.000
81	A	87	PHE	0	-0.006	0.006	8.708	0.016	0.016	0.000	0.000	0.000	0.000
82	A	88	PHE	0	0.026	0.016	11.658	-0.054	-0.054	0.000	0.000	0.000	0.000
83	A	89	TYR	0	0.022	-0.007	13.114	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	90	TRP	0	-0.026	-0.011	16.193	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	91	ASN	0	0.041	0.013	12.899	-0.098	-0.098	0.000	0.000	0.000	0.000
86	A	92	GLY	0	0.007	0.013	15.084	0.001	0.001	0.000	0.000	0.000	0.000
87	A	93	LEU	0	-0.016	-0.013	17.403	0.016	0.016	0.000	0.000	0.000	0.000
88	A	94	LEU	0	-0.014	-0.008	16.474	0.019	0.019	0.000	0.000	0.000	0.000
89	A	95	LEU	0	0.037	0.017	15.041	0.006	0.006	0.000	0.000	0.000	0.000
90	A	96	MET	0	-0.032	-0.001	18.976	0.026	0.026	0.000	0.000	0.000	0.000
91	A	97	LEU	0	-0.021	-0.020	22.369	0.018	0.018	0.000	0.000	0.000	0.000
92	A	98	VAL	0	0.023	0.008	19.716	0.014	0.014	0.000	0.000	0.000	0.000
93	A	99	THR	0	-0.039	-0.032	21.685	0.024	0.024	0.000	0.000	0.000	0.000
94	A	100	PHE	0	-0.023	-0.011	24.153	0.021	0.021	0.000	0.000	0.000	0.000
95	A	101	VAL	0	-0.001	0.000	25.417	0.013	0.013	0.000	0.000	0.000	0.000
96	A	102	PRO	0	0.036	0.012	26.953	0.010	0.010	0.000	0.000	0.000	0.000
97	A	103	PHE	0	0.023	0.033	30.199	0.010	0.010	0.000	0.000	0.000	0.000
98	A	104	PRO	0	0.000	-0.017	30.860	0.007	0.007	0.000	0.000	0.000	0.000
99	A	105	THR	0	-0.001	-0.007	31.206	0.000	0.000	0.000	0.000	0.000	0.000
100	A	106	ALA	0	0.013	0.024	33.417	0.006	0.006	0.000	0.000	0.000	0.000
101	A	107	LEU	0	-0.055	-0.025	36.170	0.007	0.007	0.000	0.000	0.000	0.000
102	A	108	LEU	0	-0.051	-0.023	36.111	0.005	0.005	0.000	0.000	0.000	0.000
103	A	109	ALA	0	0.012	0.002	37.375	0.003	0.003	0.000	0.000	0.000	0.000
104	A	110	GLU	-1	-0.897	-0.922	39.089	-0.087	-0.087	0.000	0.000	0.000	0.000
105	A	111	TYR	0	-0.097	-0.077	41.427	0.007	0.007	0.000	0.000	0.000	0.000
106	A	112	LEU	0	-0.030	-0.003	40.346	0.001	0.001	0.000	0.000	0.000	0.000
107	A	113	ILE	0	-0.016	-0.017	43.199	0.001	0.001	0.000	0.000	0.000	0.000
108	A	114	HIS	0	0.021	0.030	46.241	0.005	0.005	0.000	0.000	0.000	0.000
109	A	115	PRO	0	0.060	0.015	47.321	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	116	GLN	0	-0.053	-0.031	45.903	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	117	ALA	0	0.069	0.053	43.519	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	118	ARG	1	0.888	0.921	41.946	0.100	0.100	0.000	0.000	0.000	0.000
113	A	119	VAL	0	0.028	0.029	40.877	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.032	0.031	38.910	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	121	ALA	0	0.010	-0.009	37.373	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	122	SER	0	-0.033	-0.009	36.540	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	123	VAL	0	0.012	-0.006	34.205	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	124	TYR	0	-0.030	-0.025	31.741	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	125	ALA	0	0.039	0.009	31.664	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	126	GLY	0	-0.001	0.010	31.473	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	127	ILE	0	-0.011	0.009	26.786	-0.014	-0.014	0.000	0.000	0.000	0.000
122	A	128	PHE	0	0.031	0.003	27.008	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	129	LEU	0	0.006	0.007	26.565	-0.027	-0.027	0.000	0.000	0.000	0.000
124	A	130	ALA	0	-0.043	-0.020	26.725	-0.018	-0.018	0.000	0.000	0.000	0.000
125	A	131	ILE	0	0.050	0.016	21.476	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	132	ALA	0	0.007	0.015	22.122	-0.039	-0.039	0.000	0.000	0.000	0.000
127	A	133	ILE	0	-0.044	-0.034	22.694	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	134	VAL	0	0.009	0.005	19.241	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	135	PHE	0	0.056	0.030	15.945	-0.017	-0.017	0.000	0.000	0.000	0.000
130	A	136	ASN	0	-0.059	-0.036	18.199	-0.025	-0.025	0.000	0.000	0.000	0.000
131	A	137	ARG	1	0.864	0.934	19.871	0.277	0.277	0.000	0.000	0.000	0.000
132	A	138	LEU	0	0.034	0.021	13.087	0.021	0.021	0.000	0.000	0.000	0.000
133	A	139	TRP	0	0.049	0.021	13.505	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	140	LYS	1	0.819	0.906	16.172	0.354	0.354	0.000	0.000	0.000	0.000
135	A	141	HIS	0	-0.014	-0.021	14.065	0.017	0.017	0.000	0.000	0.000	0.000
136	A	142	ALA	0	0.030	0.023	12.629	0.024	0.024	0.000	0.000	0.000	0.000
137	A	143	ALA	0	-0.068	-0.018	14.208	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	144	THR	0	-0.036	-0.009	16.884	0.061	0.061	0.000	0.000	0.000	0.000
139	A	154	ASP	-1	-0.865	-0.934	12.806	-1.279	-1.279	0.000	0.000	0.000	0.000
140	A	155	ARG	1	0.899	0.930	14.670	0.686	0.686	0.000	0.000	0.000	0.000
141	A	156	HIS	0	0.060	0.018	17.770	0.043	0.043	0.000	0.000	0.000	0.000
142	A	157	GLU	-1	-0.766	-0.850	14.380	-1.212	-1.212	0.000	0.000	0.000	0.000
143	A	158	VAL	0	0.043	0.018	15.267	0.051	0.051	0.000	0.000	0.000	0.000
144	A	159	ASP	-1	-0.855	-0.912	17.677	-0.463	-0.463	0.000	0.000	0.000	0.000
145	A	160	ALA	0	-0.018	-0.016	21.224	0.054	0.054	0.000	0.000	0.000	0.000
146	A	161	ILE	0	0.029	0.029	15.788	0.065	0.065	0.000	0.000	0.000	0.000
147	A	162	THR	0	-0.034	-0.018	19.395	0.076	0.076	0.000	0.000	0.000	0.000
148	A	163	LYS	1	0.815	0.891	21.295	0.520	0.520	0.000	0.000	0.000	0.000
149	A	164	GLN	0	0.037	0.012	22.164	0.052	0.052	0.000	0.000	0.000	0.000
150	A	165	TYR	0	0.035	0.011	16.148	0.069	0.069	0.000	0.000	0.000	0.000
151	A	166	ARG	1	0.886	0.950	22.724	0.379	0.379	0.000	0.000	0.000	0.000
152	A	167	PHE	0	-0.008	-0.002	25.913	0.027	0.027	0.000	0.000	0.000	0.000
153	A	168	GLY	0	0.023	0.019	25.848	0.021	0.021	0.000	0.000	0.000	0.000
154	A	169	PRO	0	0.016	-0.002	25.087	0.025	0.025	0.000	0.000	0.000	0.000
155	A	170	GLY	0	0.024	0.021	27.917	0.021	0.021	0.000	0.000	0.000	0.000
156	A	171	LEU	0	0.035	0.021	30.391	0.019	0.019	0.000	0.000	0.000	0.000
157	A	172	TYR	0	0.042	0.002	27.560	0.009	0.009	0.000	0.000	0.000	0.000
158	A	173	LEU	0	0.018	0.008	31.267	0.015	0.015	0.000	0.000	0.000	0.000
159	A	174	VAL	0	-0.026	0.002	33.542	0.015	0.015	0.000	0.000	0.000	0.000
160	A	175	ALA	0	0.029	0.005	33.601	0.012	0.012	0.000	0.000	0.000	0.000
161	A	176	PHE	0	0.003	0.006	33.866	0.013	0.013	0.000	0.000	0.000	0.000
162	A	177	ALA	0	-0.006	0.015	35.808	0.012	0.012	0.000	0.000	0.000	0.000
163	A	178	LEU	0	-0.004	-0.014	38.373	0.010	0.010	0.000	0.000	0.000	0.000
164	A	179	SER	0	-0.067	-0.065	38.238	0.010	0.010	0.000	0.000	0.000	0.000
165	A	180	PHE	0	-0.005	-0.001	39.197	0.008	0.008	0.000	0.000	0.000	0.000
166	A	181	ILE	0	-0.016	0.008	43.206	0.007	0.007	0.000	0.000	0.000	0.000
167	A	182	SER	0	-0.014	-0.020	43.811	0.007	0.007	0.000	0.000	0.000	0.000
168	A	183	VAL	0	0.091	0.043	41.527	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	184	TRP	0	0.017	0.005	41.255	-0.009	-0.009	0.000	0.000	0.000	0.000
170	A	185	LEU	0	0.019	0.016	41.415	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	186	SER	0	-0.032	0.011	37.458	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	187	VAL	0	0.074	0.021	36.813	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	188	GLY	0	0.007	0.014	36.476	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	189	VAL	0	-0.023	-0.005	34.622	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	190	CYS	0	-0.031	-0.015	32.676	-0.018	-0.018	0.000	0.000	0.000	0.000
176	A	191	PHE	0	0.027	0.014	31.881	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	192	VAL	0	0.009	-0.001	32.484	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	193	LEU	0	-0.015	-0.011	30.116	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.019	0.018	27.935	-0.028	-0.028	0.000	0.000	0.000	0.000
180	A	195	ILE	0	0.020	0.008	27.584	-0.027	-0.027	0.000	0.000	0.000	0.000
181	A	196	TYR	0	-0.050	-0.020	28.666	-0.026	-0.026	0.000	0.000	0.000	0.000
182	A	197	PHE	0	0.009	-0.006	23.608	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	198	ALA	0	0.013	0.023	23.981	-0.049	-0.049	0.000	0.000	0.000	0.000
184	A	199	LEU	0	-0.027	-0.011	24.124	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	200	ARG	1	0.896	0.953	24.530	0.417	0.417	0.000	0.000	0.000	0.000
186	A	201	SER	0	-0.039	-0.021	19.692	-0.047	-0.047	0.000	0.000	0.000	0.000
187	A	202	ASN	0	-0.043	-0.018	19.400	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	203	ALA	0	0.019	0.021	18.092	-0.063	-0.063	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:GLN)