FMO DATABASE

FMODB ID: K3183

Calculation Name: 1RYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1RYB

Chain ID: A

ChEMBL ID:

UniProt ID: Q9M5P4

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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2111611.959534
FMO2-HF: Nuclear repulsion	2038627.681461
FMO2-HF: Total energy	-72984.278072
FMO2-MP2: Total energy	-73199.947824

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(A:1:TYR)

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

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.
-4.595	-1.594	0.169	-1.017	-2.152	0.004

Interaction energy analysis for fragmet #1(A:1:TYR)

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 : 0.004

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	3	PRO	0	0.035	0.030	3.842	-1.294	0.435	-0.012	-0.741	-0.976	0.004
4	A	4	TRP	0	0.047	0.001	6.150	0.713	0.713	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.018	0.010	9.094	-0.165	-0.165	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.019	0.008	11.989	0.119	0.119	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.007	-0.009	14.928	-0.030	-0.030	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.049	0.036	18.472	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.062	-0.049	21.735	-0.014	-0.014	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.047	0.012	24.951	0.008	0.008	0.000	0.000	0.000	0.000
11	A	11	ASN	0	-0.090	-0.039	28.254	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.082	0.056	29.250	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.052	0.014	30.756	0.009	0.009	0.000	0.000	0.000	0.000
14	A	14	ASN	0	0.025	-0.011	33.176	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.934	0.968	35.290	0.085	0.085	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.010	0.012	32.993	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.049	0.047	29.720	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.049	0.026	32.145	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.096	-0.057	33.742	0.007	0.007	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.899	0.932	32.499	0.032	0.032	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.089	-0.076	31.305	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.026	-0.017	29.015	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.066	0.039	27.410	-0.009	-0.009	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.024	0.017	24.335	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.048	-0.035	23.249	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.813	-0.877	24.159	-0.092	-0.092	0.000	0.000	0.000	0.000
27	A	27	MET	0	-0.008	0.024	20.904	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.005	0.000	18.720	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.871	-0.911	19.983	-0.214	-0.214	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.724	0.821	21.960	0.099	0.099	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.027	-0.001	15.871	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.025	-0.015	17.125	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.013	-0.009	18.207	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.858	-0.898	18.475	-0.115	-0.115	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.851	-0.912	13.893	-0.233	-0.233	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.040	-0.004	14.997	-0.045	-0.045	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.053	-0.019	12.808	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.020	0.004	16.653	0.042	0.042	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.070	-0.033	18.397	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.028	-0.019	19.990	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.001	0.019	17.020	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.011	0.004	19.874	0.014	0.014	0.000	0.000	0.000	0.000
43	A	43	GLN	0	0.042	0.032	15.462	-0.033	-0.033	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.007	-0.003	19.590	0.015	0.015	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.857	0.909	21.448	0.190	0.190	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.010	0.007	20.325	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.017	0.008	21.870	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.001	-0.010	14.897	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.031	0.019	16.196	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.003	-0.007	10.184	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.029	0.006	10.767	0.095	0.095	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.040	-0.016	7.477	-0.254	-0.254	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.071	0.055	8.562	0.145	0.145	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.009	0.001	8.442	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.960	-0.994	5.082	-0.414	-0.414	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.066	-0.021	4.117	-0.871	-0.438	0.000	-0.052	-0.381	0.000
57	A	57	PRO	0	0.031	0.019	2.927	-0.481	0.358	0.181	-0.224	-0.795	0.000
58	A	58	VAL	0	-0.014	-0.018	5.685	0.063	0.063	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.020	-0.004	8.986	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.009	0.006	12.135	0.087	0.087	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.033	-0.012	15.462	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.872	0.915	18.341	0.241	0.241	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.019	0.013	21.665	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	GLN	0	-0.095	-0.072	23.642	0.032	0.032	0.000	0.000	0.000	0.000
65	A	65	SER	0	0.032	0.011	26.493	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.041	-0.021	28.251	0.014	0.014	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.039	0.039	28.401	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.008	0.013	29.005	0.004	0.004	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.004	0.003	28.800	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.005	-0.004	24.559	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.013	-0.014	23.207	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.871	-0.916	22.799	-0.156	-0.156	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.041	-0.002	22.132	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.013	-0.015	17.880	-0.037	-0.037	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.007	0.017	17.833	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.003	-0.014	17.796	-0.031	-0.031	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.012	0.016	15.370	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.007	0.005	13.356	-0.117	-0.117	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.042	-0.007	12.790	-0.059	-0.059	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.021	-0.012	12.804	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.011	-0.038	9.517	-0.122	-0.122	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.056	-0.014	8.187	-0.534	-0.534	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.024	0.000	8.724	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.021	-0.002	8.905	0.141	0.141	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.038	0.004	11.729	-0.014	-0.014	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.927	0.952	7.507	-1.593	-1.593	0.000	0.000	0.000	0.000
87	A	87	HIS	0	-0.023	-0.009	7.281	0.573	0.573	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.031	0.030	11.093	-0.151	-0.151	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.016	-0.009	14.161	0.063	0.063	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.025	-0.004	15.712	-0.045	-0.045	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.026	0.011	17.865	0.031	0.031	0.000	0.000	0.000	0.000
92	A	92	TYR	0	-0.059	-0.045	21.476	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.702	-0.818	25.274	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.749	-0.840	28.228	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.014	-0.014	30.217	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.167	-0.100	31.531	0.005	0.005	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.006	0.009	28.448	0.007	0.007	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.032	-0.009	32.884	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.029	-0.019	32.879	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.036	0.022	30.798	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.046	-0.017	29.570	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.022	0.037	23.379	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.911	0.950	25.093	-0.051	-0.051	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.036	0.030	17.687	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.086	-0.038	21.279	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	LYN	0	0.098	0.063	14.920	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.994	1.001	19.272	-0.150	-0.150	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.010	-0.009	21.809	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	0.012	25.225	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.126	0.060	26.851	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.012	0.018	28.473	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.897	0.935	31.384	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.025	0.015	28.007	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.019	-0.019	29.956	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.033	0.023	27.809	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.015	-0.011	23.343	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	GLN	0	-0.038	-0.028	25.949	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ASN	0	0.019	0.009	27.498	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.004	-0.006	21.189	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.018	-0.012	23.315	0.003	0.003	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.917	-0.940	24.547	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	122	HIS	0	-0.018	-0.015	23.055	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.033	0.000	18.529	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.848	-0.900	21.621	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.007	0.000	24.311	0.019	0.019	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.800	0.879	17.749	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.937	0.949	22.419	-0.089	-0.089	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.951	-0.971	19.185	0.125	0.125	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.025	0.019	16.704	0.041	0.041	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.011	0.007	14.152	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.812	0.902	17.477	-0.094	-0.094	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.025	0.014	19.586	0.024	0.024	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.071	-0.053	21.339	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.033	0.000	23.931	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.003	0.003	27.110	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.021	-0.005	30.707	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	GLY	0	-0.010	0.006	33.508	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.013	-0.018	36.347	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.019	0.002	38.956	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.049	0.035	41.516	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.019	-0.002	44.390	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.921	0.942	46.711	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.025	0.027	42.833	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.785	-0.913	43.869	-0.031	-0.031	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.031	0.000	39.970	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.965	0.986	39.141	0.048	0.048	0.000	0.000	0.000	0.000
147	A	147	ALA	0	0.007	-0.002	39.491	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.008	-0.017	36.925	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.011	-0.002	34.025	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.059	-0.032	35.585	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLN	0	0.015	0.019	37.784	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.894	0.941	36.610	0.071	0.071	0.000	0.000	0.000	0.000
153	A	153	PHE	0	0.013	0.014	31.742	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	SER	0	-0.035	-0.029	37.370	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.055	0.009	38.859	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.865	-0.925	39.232	-0.026	-0.026	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.835	-0.890	36.382	-0.030	-0.030	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.818	0.863	30.796	0.065	0.065	0.000	0.000	0.000	0.000
159	A	159	VAL	0	0.055	0.047	33.953	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	GLN	0	0.000	0.008	33.686	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.018	-0.014	29.604	0.002	0.002	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.816	-0.914	29.278	-0.062	-0.062	0.000	0.000	0.000	0.000
163	A	163	THR	0	-0.042	-0.016	28.819	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.005	-0.012	27.505	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.014	-0.010	24.886	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.783	-0.857	23.701	-0.082	-0.082	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.039	-0.011	23.322	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.009	-0.029	21.674	0.012	0.012	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.019	0.014	18.739	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.885	-0.933	17.713	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.014	-0.013	17.556	0.025	0.025	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.041	-0.025	14.411	0.032	0.032	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.884	0.933	13.233	0.150	0.150	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.001	0.006	12.573	0.045	0.045	0.000	0.000	0.000	0.000
175	A	175	LEU	0	-0.092	-0.052	13.123	0.084	0.084	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.014	-0.022	8.397	0.100	0.100	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.011	-0.003	8.475	0.146	0.146	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.801	0.910	9.355	-0.283	-0.283	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.011	0.023	8.704	0.122	0.122	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.057	-0.045	6.307	-0.269	-0.269	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.022	-0.002	11.319	0.026	0.026	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.009	-0.022	14.463	0.050	0.050	0.000	0.000	0.000	0.000
183	A	183	SER	0	-0.014	-0.010	16.746	-0.039	-0.039	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.062	-0.033	19.935	0.004	0.004	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.885	-0.912	18.761	0.357	0.357	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.914	0.955	20.154	-0.145	-0.145	0.000	0.000	0.000	0.000
187	A	187	PHE	0	0.061	0.030	17.580	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	ASN	0	-0.035	-0.015	21.893	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	189	LEU	0	0.002	0.006	20.743	0.007	0.007	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.021	-0.001	24.480	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.006	0.013	25.688	-0.001	-0.001	0.000	0.000	0.000	0.000

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