FMO DATABASE

FMODB ID: KGRR3

Calculation Name: 3CCY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CCY

Chain ID: A

ChEMBL ID:

UniProt ID: Q7W6R8

Base Structure: X-ray

Registration Date: 2023-09-20

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	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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2113803.227243
FMO2-HF: Nuclear repulsion	2035284.765777
FMO2-HF: Total energy	-78518.461466
FMO2-MP2: Total energy	-78744.206134

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:9:TYR)

Summations of interaction energy for fragment #1(A:9: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.
-9.946	-0.386	5.538	-5.146	-9.954	-0.011

Interaction energy analysis for fragmet #1(A:9:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.002

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	11	ASN	0	-0.053	-0.017	2.310	-7.303	-1.128	2.546	-3.592	-5.129	-0.013
4	A	12	ILE	0	0.024	0.005	2.413	-0.378	0.958	1.480	-0.586	-2.230	0.002
5	A	13	ARG	1	0.864	0.910	3.697	2.827	3.307	0.001	-0.120	-0.362	0.000
6	A	14	ASP	-1	-0.842	-0.928	5.641	-1.818	-1.818	0.000	0.000	0.000	0.000
7	A	15	THR	0	0.000	0.012	7.560	0.353	0.353	0.000	0.000	0.000	0.000
8	A	16	ILE	0	0.008	0.004	7.036	0.340	0.340	0.000	0.000	0.000	0.000
9	A	17	ILE	0	-0.040	-0.009	9.895	0.215	0.215	0.000	0.000	0.000	0.000
10	A	18	GLU	-1	-0.961	-0.980	11.848	-0.892	-0.892	0.000	0.000	0.000	0.000
11	A	19	ARG	1	0.881	0.911	12.824	0.813	0.813	0.000	0.000	0.000	0.000
12	A	20	ALA	0	-0.052	-0.032	14.300	0.103	0.103	0.000	0.000	0.000	0.000
13	A	21	ALA	0	-0.006	0.003	15.964	0.077	0.077	0.000	0.000	0.000	0.000
14	A	22	ALA	0	0.034	0.021	17.919	0.063	0.063	0.000	0.000	0.000	0.000
15	A	23	MET	0	-0.059	-0.028	17.647	0.064	0.064	0.000	0.000	0.000	0.000
16	A	24	PHE	0	-0.031	-0.037	17.168	0.037	0.037	0.000	0.000	0.000	0.000
17	A	25	ALA	0	0.001	0.009	21.927	0.029	0.029	0.000	0.000	0.000	0.000
18	A	26	ARG	1	0.717	0.851	22.301	0.381	0.381	0.000	0.000	0.000	0.000
19	A	27	GLN	0	0.062	0.029	22.951	0.003	0.003	0.000	0.000	0.000	0.000
20	A	28	GLY	0	0.084	0.055	24.942	0.019	0.019	0.000	0.000	0.000	0.000
21	A	29	TYR	0	0.047	0.005	19.068	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	30	SER	0	-0.018	-0.009	23.036	0.000	0.000	0.000	0.000	0.000	0.000
23	A	31	GLU	-1	-0.913	-0.943	25.554	-0.117	-0.117	0.000	0.000	0.000	0.000
24	A	32	THR	0	-0.033	0.001	19.609	0.001	0.001	0.000	0.000	0.000	0.000
25	A	33	SER	0	-0.051	-0.062	21.065	0.009	0.009	0.000	0.000	0.000	0.000
26	A	34	ILE	0	0.064	0.002	15.352	-0.028	-0.028	0.000	0.000	0.000	0.000
27	A	35	GLY	0	-0.030	-0.020	16.473	0.003	0.003	0.000	0.000	0.000	0.000
28	A	36	ASP	-1	-0.782	-0.853	18.205	-0.135	-0.135	0.000	0.000	0.000	0.000
29	A	37	ILE	0	0.035	0.019	13.234	-0.016	-0.016	0.000	0.000	0.000	0.000
30	A	38	ALA	0	-0.044	-0.024	13.512	-0.040	-0.040	0.000	0.000	0.000	0.000
31	A	39	ARG	1	0.898	0.941	14.167	0.103	0.103	0.000	0.000	0.000	0.000
32	A	40	ALA	0	0.038	0.037	15.960	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	41	CYS	0	-0.091	-0.017	10.958	-0.109	-0.109	0.000	0.000	0.000	0.000
34	A	42	GLU	-1	-0.867	-0.926	12.457	-0.343	-0.343	0.000	0.000	0.000	0.000
35	A	43	CYS	0	-0.004	0.004	10.850	0.172	0.172	0.000	0.000	0.000	0.000
36	A	44	SER	0	0.006	0.000	12.999	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	45	LYS	1	0.975	0.952	12.918	-0.065	-0.065	0.000	0.000	0.000	0.000
38	A	46	SER	0	0.020	0.002	13.187	-0.051	-0.051	0.000	0.000	0.000	0.000
39	A	47	ARG	1	0.955	0.967	5.337	-1.445	-1.445	0.000	0.000	0.000	0.000
40	A	48	LEU	0	0.028	0.024	8.027	0.027	0.027	0.000	0.000	0.000	0.000
41	A	49	TYR	0	-0.009	-0.011	9.196	-0.161	-0.161	0.000	0.000	0.000	0.000
42	A	50	HIS	0	-0.079	-0.018	4.601	-0.029	0.111	-0.001	-0.013	-0.126	0.000
43	A	51	TYR	0	-0.037	-0.023	2.461	-2.005	-0.576	1.512	-0.835	-2.107	0.000
44	A	52	PHE	0	0.015	0.007	6.037	-0.237	-0.237	0.000	0.000	0.000	0.000
45	A	53	ASP	-1	-0.834	-0.919	9.613	0.073	0.073	0.000	0.000	0.000	0.000
46	A	54	SER	0	-0.070	-0.060	12.831	0.037	0.037	0.000	0.000	0.000	0.000
47	A	55	LYS	1	0.826	0.907	14.161	0.109	0.109	0.000	0.000	0.000	0.000
48	A	56	GLU	-1	-0.822	-0.902	16.482	-0.179	-0.179	0.000	0.000	0.000	0.000
49	A	57	ALA	0	-0.033	-0.009	12.538	-0.033	-0.033	0.000	0.000	0.000	0.000
50	A	58	VAL	0	0.002	0.009	11.518	-0.085	-0.085	0.000	0.000	0.000	0.000
51	A	59	LEU	0	0.013	0.008	13.257	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	60	ARG	1	0.935	0.956	13.625	0.267	0.267	0.000	0.000	0.000	0.000
53	A	61	ASP	-1	-0.843	-0.879	10.366	-1.252	-1.252	0.000	0.000	0.000	0.000
54	A	62	MET	0	0.006	0.007	13.458	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	63	LEU	0	-0.023	-0.005	14.919	0.022	0.022	0.000	0.000	0.000	0.000
56	A	64	THR	0	-0.029	-0.037	15.442	0.052	0.052	0.000	0.000	0.000	0.000
57	A	65	THR	0	0.003	-0.003	12.132	0.031	0.031	0.000	0.000	0.000	0.000
58	A	66	HIS	0	-0.009	0.008	15.570	-0.015	-0.015	0.000	0.000	0.000	0.000
59	A	67	VAL	0	-0.002	-0.017	18.598	0.037	0.037	0.000	0.000	0.000	0.000
60	A	68	ASP	-1	-0.809	-0.889	17.608	-0.362	-0.362	0.000	0.000	0.000	0.000
61	A	69	SER	0	-0.024	-0.004	18.001	0.041	0.041	0.000	0.000	0.000	0.000
62	A	70	LEU	0	-0.004	0.000	19.790	0.035	0.035	0.000	0.000	0.000	0.000
63	A	71	LEU	0	-0.035	-0.014	22.922	0.031	0.031	0.000	0.000	0.000	0.000
64	A	72	GLU	-1	-0.864	-0.915	21.348	-0.269	-0.269	0.000	0.000	0.000	0.000
65	A	73	ARG	1	0.846	0.882	21.757	0.442	0.442	0.000	0.000	0.000	0.000
66	A	74	CYS	0	-0.050	-0.029	24.956	0.026	0.026	0.000	0.000	0.000	0.000
67	A	75	ARG	1	0.835	0.908	22.935	0.288	0.288	0.000	0.000	0.000	0.000
68	A	76	GLN	0	-0.008	-0.001	24.126	0.002	0.002	0.000	0.000	0.000	0.000
69	A	77	VAL	0	-0.006	0.004	28.416	0.014	0.014	0.000	0.000	0.000	0.000
70	A	78	LEU	0	-0.073	-0.034	31.103	0.018	0.018	0.000	0.000	0.000	0.000
71	A	79	TYR	0	-0.060	-0.052	28.681	0.011	0.011	0.000	0.000	0.000	0.000
72	A	80	GLY	0	0.039	0.040	33.002	0.004	0.004	0.000	0.000	0.000	0.000
73	A	81	SER	0	-0.018	-0.009	34.136	0.014	0.014	0.000	0.000	0.000	0.000
74	A	82	ASN	0	0.028	0.012	37.518	0.004	0.004	0.000	0.000	0.000	0.000
75	A	83	GLU	-1	-0.854	-0.915	40.689	-0.123	-0.123	0.000	0.000	0.000	0.000
76	A	84	PRO	0	0.031	0.005	40.526	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	85	LYS	1	0.851	0.919	40.560	0.114	0.114	0.000	0.000	0.000	0.000
78	A	86	THR	0	-0.030	-0.025	38.270	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	87	ARG	1	0.879	0.935	35.931	0.134	0.134	0.000	0.000	0.000	0.000
80	A	88	PHE	0	0.014	0.012	35.647	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	89	LEU	0	0.018	0.008	36.400	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	90	GLN	0	0.012	-0.014	33.443	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	91	ILE	0	0.014	0.014	31.576	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	92	VAL	0	-0.030	-0.009	31.736	-0.014	-0.014	0.000	0.000	0.000	0.000
85	A	93	LYS	1	0.791	0.861	32.693	0.190	0.190	0.000	0.000	0.000	0.000
86	A	94	LEU	0	0.005	0.019	25.797	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	95	PHE	0	-0.012	-0.019	27.901	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	96	LEU	0	0.001	-0.005	28.381	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	97	GLU	-1	-0.812	-0.858	24.921	-0.407	-0.407	0.000	0.000	0.000	0.000
90	A	98	ILE	0	0.024	0.005	22.927	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	99	TYR	0	-0.059	-0.018	23.927	-0.035	-0.035	0.000	0.000	0.000	0.000
92	A	100	ALA	0	-0.005	-0.019	25.447	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	101	THR	0	-0.058	-0.017	21.266	-0.025	-0.025	0.000	0.000	0.000	0.000
94	A	102	SER	0	-0.027	-0.020	20.115	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	103	ARG	1	0.926	0.967	21.302	0.312	0.312	0.000	0.000	0.000	0.000
96	A	104	ASP	-1	-0.781	-0.869	19.984	-0.415	-0.415	0.000	0.000	0.000	0.000
97	A	105	ARG	1	1.013	0.997	13.200	1.004	1.004	0.000	0.000	0.000	0.000
98	A	106	HIS	0	0.045	0.025	20.164	0.006	0.006	0.000	0.000	0.000	0.000
99	A	107	VAL	0	-0.015	-0.011	23.662	0.028	0.028	0.000	0.000	0.000	0.000
100	A	108	VAL	0	0.015	-0.004	19.687	0.027	0.027	0.000	0.000	0.000	0.000
101	A	109	MET	0	-0.029	-0.010	22.150	0.016	0.016	0.000	0.000	0.000	0.000
102	A	110	LEU	0	-0.085	-0.041	23.535	0.027	0.027	0.000	0.000	0.000	0.000
103	A	111	THR	0	-0.040	-0.027	25.819	0.028	0.028	0.000	0.000	0.000	0.000
104	A	112	CYS	0	-0.015	0.007	22.754	0.013	0.013	0.000	0.000	0.000	0.000
105	A	113	LEU	0	-0.012	0.002	23.403	0.003	0.003	0.000	0.000	0.000	0.000
106	A	114	ASP	-1	-0.900	-0.956	24.740	-0.172	-0.172	0.000	0.000	0.000	0.000
107	A	115	ALA	0	-0.002	0.010	23.114	0.017	0.017	0.000	0.000	0.000	0.000
108	A	116	LEU	0	-0.056	-0.017	19.071	0.005	0.005	0.000	0.000	0.000	0.000
109	A	117	PRO	0	0.021	0.000	21.590	0.014	0.014	0.000	0.000	0.000	0.000
110	A	118	GLU	-1	-0.802	-0.888	24.545	-0.113	-0.113	0.000	0.000	0.000	0.000
111	A	119	ASP	-1	-0.846	-0.915	22.339	-0.129	-0.129	0.000	0.000	0.000	0.000
112	A	120	GLN	0	0.033	-0.008	19.167	-0.040	-0.040	0.000	0.000	0.000	0.000
113	A	121	ARG	1	0.870	0.941	22.192	0.116	0.116	0.000	0.000	0.000	0.000
114	A	122	LYS	1	0.910	0.932	24.587	0.091	0.091	0.000	0.000	0.000	0.000
115	A	123	ALA	0	0.000	0.016	22.364	0.002	0.002	0.000	0.000	0.000	0.000
116	A	124	LEU	0	0.008	0.002	19.527	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	125	ILE	0	-0.005	-0.011	23.564	0.000	0.000	0.000	0.000	0.000	0.000
118	A	126	ALA	0	-0.072	-0.038	26.377	0.006	0.006	0.000	0.000	0.000	0.000
119	A	127	LYS	1	0.885	0.926	20.003	0.318	0.318	0.000	0.000	0.000	0.000
120	A	128	GLN	0	0.037	0.015	25.578	0.012	0.012	0.000	0.000	0.000	0.000
121	A	129	ARG	1	0.927	0.962	27.628	0.147	0.147	0.000	0.000	0.000	0.000
122	A	130	GLU	-1	-0.821	-0.899	25.760	-0.220	-0.220	0.000	0.000	0.000	0.000
123	A	131	LEU	0	0.005	0.013	26.665	0.006	0.006	0.000	0.000	0.000	0.000
124	A	132	ILE	0	-0.011	-0.021	29.336	0.007	0.007	0.000	0.000	0.000	0.000
125	A	133	ALA	0	-0.024	-0.009	32.522	0.009	0.009	0.000	0.000	0.000	0.000
126	A	134	TYR	0	0.006	0.001	27.529	0.008	0.008	0.000	0.000	0.000	0.000
127	A	135	VAL	0	0.008	0.016	32.734	0.005	0.005	0.000	0.000	0.000	0.000
128	A	136	ARG	1	0.814	0.892	35.240	0.128	0.128	0.000	0.000	0.000	0.000
129	A	137	ASP	-1	-0.854	-0.920	36.695	-0.119	-0.119	0.000	0.000	0.000	0.000
130	A	138	ALA	0	0.015	0.011	36.565	0.006	0.006	0.000	0.000	0.000	0.000
131	A	139	LEU	0	0.015	0.003	38.580	0.005	0.005	0.000	0.000	0.000	0.000
132	A	140	LEU	0	-0.029	-0.018	41.266	0.007	0.007	0.000	0.000	0.000	0.000
133	A	141	GLN	0	-0.026	-0.002	38.865	0.002	0.002	0.000	0.000	0.000	0.000
134	A	142	LEU	0	-0.048	-0.006	41.988	0.003	0.003	0.000	0.000	0.000	0.000
135	A	143	ARG	1	0.823	0.878	45.082	0.095	0.095	0.000	0.000	0.000	0.000
136	A	144	PRO	0	0.049	0.033	46.844	0.001	0.001	0.000	0.000	0.000	0.000
137	A	145	ASP	-1	-0.841	-0.884	47.788	-0.083	-0.083	0.000	0.000	0.000	0.000
138	A	146	MET	0	0.013	-0.003	46.953	0.004	0.004	0.000	0.000	0.000	0.000
139	A	147	ALA	0	-0.021	-0.006	45.595	0.000	0.000	0.000	0.000	0.000	0.000
140	A	148	ALA	0	-0.035	-0.018	46.686	0.000	0.000	0.000	0.000	0.000	0.000
141	A	149	ASN	0	0.005	0.011	48.834	0.001	0.001	0.000	0.000	0.000	0.000
142	A	150	ARG	1	1.011	0.983	41.275	0.087	0.087	0.000	0.000	0.000	0.000
143	A	151	THR	0	0.006	0.006	44.037	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	152	LEU	0	0.042	0.010	44.859	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	153	ALA	0	0.060	0.051	42.998	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	154	HIS	0	-0.035	-0.006	37.485	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	155	VAL	0	0.019	0.002	40.726	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	156	ASP	-1	-0.869	-0.935	42.400	-0.109	-0.109	0.000	0.000	0.000	0.000
149	A	157	THR	0	-0.039	-0.044	36.854	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	158	MET	0	-0.036	-0.017	34.966	-0.012	-0.012	0.000	0.000	0.000	0.000
151	A	159	LEU	0	-0.027	-0.007	38.425	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	160	PHE	0	0.022	0.011	35.118	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	161	PHE	0	0.018	-0.008	31.253	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	162	GLY	0	0.001	0.019	34.971	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.040	-0.019	36.818	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	164	ILE	0	0.018	0.012	32.434	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	165	ASN	0	-0.006	0.002	31.216	-0.024	-0.024	0.000	0.000	0.000	0.000
158	A	166	TRP	0	0.028	0.012	32.125	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	167	THR	0	-0.002	-0.009	32.350	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	168	TYR	0	0.011	0.015	29.203	0.002	0.002	0.000	0.000	0.000	0.000
161	A	169	THR	0	-0.049	-0.026	31.107	0.000	0.000	0.000	0.000	0.000	0.000
162	A	170	TRP	0	-0.016	-0.013	33.927	0.006	0.006	0.000	0.000	0.000	0.000
163	A	171	TYR	0	-0.057	-0.039	31.766	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	172	LYS	1	0.901	0.957	31.307	0.190	0.190	0.000	0.000	0.000	0.000
165	A	173	ALA	0	0.020	0.001	28.532	0.008	0.008	0.000	0.000	0.000	0.000
166	A	174	ASP	-1	-0.920	-0.949	29.184	-0.267	-0.267	0.000	0.000	0.000	0.000
167	A	175	GLY	0	0.008	0.011	31.147	0.011	0.011	0.000	0.000	0.000	0.000
168	A	176	SER	0	-0.025	-0.028	34.855	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	177	VAL	0	-0.023	0.000	37.269	0.002	0.002	0.000	0.000	0.000	0.000
170	A	178	SER	0	0.083	0.063	33.743	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	179	PRO	0	0.073	0.023	29.754	0.010	0.010	0.000	0.000	0.000	0.000
172	A	180	ASP	-1	-0.807	-0.897	32.712	-0.220	-0.220	0.000	0.000	0.000	0.000
173	A	181	ALA	0	0.019	0.013	34.828	0.011	0.011	0.000	0.000	0.000	0.000
174	A	182	LEU	0	-0.010	-0.002	34.287	0.011	0.011	0.000	0.000	0.000	0.000
175	A	183	ALA	0	0.018	0.021	34.683	0.009	0.009	0.000	0.000	0.000	0.000
176	A	184	GLU	-1	-0.843	-0.919	36.748	-0.163	-0.163	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.913	0.974	40.003	0.140	0.140	0.000	0.000	0.000	0.000
178	A	186	THR	0	-0.020	-0.031	37.890	0.008	0.008	0.000	0.000	0.000	0.000
179	A	187	VAL	0	0.003	-0.005	38.806	0.007	0.007	0.000	0.000	0.000	0.000
180	A	188	GLN	0	0.014	0.009	41.495	0.009	0.009	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.028	-0.010	43.231	0.007	0.007	0.000	0.000	0.000	0.000
182	A	190	PHE	0	-0.041	-0.026	42.226	0.005	0.005	0.000	0.000	0.000	0.000
183	A	191	LEU	0	-0.046	-0.021	42.605	0.004	0.004	0.000	0.000	0.000	0.000
184	A	192	ASP	-1	-0.818	-0.901	45.930	-0.110	-0.110	0.000	0.000	0.000	0.000
185	A	193	GLY	0	0.028	0.033	48.109	0.006	0.006	0.000	0.000	0.000	0.000
186	A	194	TYR	0	-0.005	-0.032	48.390	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.047	-0.035	50.367	0.001	0.001	0.000	0.000	0.000	0.000
188	A	196	ASN	0	-0.040	-0.009	52.534	0.006	0.006	0.000	0.000	0.000	0.000
189	A	197	LEU	0	-0.047	0.000	46.716	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	198	LEU	0	0.022	0.005	50.696	0.003	0.003	0.000	0.000	0.000	0.000
191	A	199	SER	0	-0.054	-0.025	50.547	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	200	ALA	0	0.016	0.014	49.656	0.004	0.004	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:9:TYR)