FMO DATABASE

FMODB ID: QYRVY

Calculation Name: 4F47-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F47

Chain ID: A

ChEMBL ID:

UniProt ID: B2HI06

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2780968.60263
FMO2-HF: Nuclear repulsion	2689394.601505
FMO2-HF: Total energy	-91574.001125
FMO2-MP2: Total energy	-91837.659764

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:15:GLY)

Summations of interaction energy for fragment #1(A:15:GLY)

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.
-2.61	-0.854	0.13	-0.964	-0.921	0.003

Interaction energy analysis for fragmet #1(A:15:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.003

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	17	ASP	-1	-0.743	-0.839	3.815	-4.675	-3.531	-0.001	-0.680	-0.463	0.003
4	A	18	ALA	0	-0.035	-0.027	6.388	0.956	0.956	0.000	0.000	0.000	0.000
5	A	19	LEU	0	-0.023	-0.001	3.156	-0.299	-0.083	0.043	-0.082	-0.177	0.000
6	A	20	VAL	0	0.020	-0.004	7.059	0.160	0.160	0.000	0.000	0.000	0.000
7	A	21	GLU	-1	-0.826	-0.867	10.159	0.302	0.302	0.000	0.000	0.000	0.000
8	A	22	GLN	0	0.007	0.022	12.335	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	23	ARG	1	0.845	0.889	14.136	-0.099	-0.099	0.000	0.000	0.000	0.000
10	A	24	GLY	0	0.037	0.013	18.122	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	25	HIS	0	-0.027	-0.010	21.038	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	26	THR	0	0.042	0.024	18.574	-0.029	-0.029	0.000	0.000	0.000	0.000
13	A	27	LEU	0	-0.007	0.005	14.877	0.018	0.018	0.000	0.000	0.000	0.000
14	A	28	ILE	0	-0.006	-0.010	13.235	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	29	VAL	0	0.015	-0.004	11.871	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.019	-0.010	8.942	0.129	0.129	0.000	0.000	0.000	0.000
17	A	31	MET	0	0.003	0.002	8.815	-0.375	-0.375	0.000	0.000	0.000	0.000
18	A	32	ASN	0	-0.041	-0.043	2.613	2.009	2.522	0.089	-0.197	-0.405	0.000
19	A	33	ARG	1	0.879	0.950	5.170	0.821	0.704	-0.001	-0.005	0.124	0.000
20	A	34	PRO	0	0.077	0.051	5.498	0.443	0.443	0.000	0.000	0.000	0.000
21	A	35	SER	0	-0.007	0.001	8.087	0.138	0.138	0.000	0.000	0.000	0.000
22	A	36	ARG	1	0.868	0.914	9.938	0.687	0.687	0.000	0.000	0.000	0.000
23	A	37	ARG	1	0.950	0.982	11.900	0.382	0.382	0.000	0.000	0.000	0.000
24	A	38	ASN	0	-0.002	0.001	9.246	-0.157	-0.157	0.000	0.000	0.000	0.000
25	A	39	ALA	0	0.022	0.019	11.133	0.024	0.024	0.000	0.000	0.000	0.000
26	A	40	LEU	0	0.049	0.012	11.883	-0.204	-0.204	0.000	0.000	0.000	0.000
27	A	41	SER	0	-0.067	-0.069	9.839	0.165	0.165	0.000	0.000	0.000	0.000
28	A	42	GLY	0	0.050	0.006	12.900	0.035	0.035	0.000	0.000	0.000	0.000
29	A	43	GLU	-1	-0.836	-0.915	6.675	-3.602	-3.602	0.000	0.000	0.000	0.000
30	A	44	MET	0	-0.047	-0.010	9.281	0.120	0.120	0.000	0.000	0.000	0.000
31	A	45	MET	0	-0.022	-0.027	10.826	0.177	0.177	0.000	0.000	0.000	0.000
32	A	46	GLN	0	-0.040	-0.022	12.958	0.136	0.136	0.000	0.000	0.000	0.000
33	A	47	ILE	0	0.032	0.020	7.670	0.099	0.099	0.000	0.000	0.000	0.000
34	A	48	MET	0	-0.060	-0.028	11.920	0.121	0.121	0.000	0.000	0.000	0.000
35	A	49	VAL	0	-0.019	-0.009	14.067	0.115	0.115	0.000	0.000	0.000	0.000
36	A	50	GLU	-1	-0.826	-0.892	13.154	-0.697	-0.697	0.000	0.000	0.000	0.000
37	A	51	ALA	0	-0.031	-0.016	13.507	0.091	0.091	0.000	0.000	0.000	0.000
38	A	52	TRP	0	-0.036	-0.039	15.538	0.066	0.066	0.000	0.000	0.000	0.000
39	A	53	ASP	-1	-0.780	-0.872	18.912	-0.296	-0.296	0.000	0.000	0.000	0.000
40	A	54	ARG	1	0.911	0.960	14.171	0.220	0.220	0.000	0.000	0.000	0.000
41	A	55	VAL	0	-0.007	-0.011	18.442	0.039	0.039	0.000	0.000	0.000	0.000
42	A	56	ASP	-1	-0.844	-0.909	20.827	-0.207	-0.207	0.000	0.000	0.000	0.000
43	A	57	ASN	0	-0.076	-0.049	22.878	0.035	0.035	0.000	0.000	0.000	0.000
44	A	58	ASP	-1	-0.865	-0.914	21.154	-0.083	-0.083	0.000	0.000	0.000	0.000
45	A	59	PRO	0	-0.047	-0.034	23.673	0.000	0.000	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.881	-0.952	23.338	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	61	ILE	0	-0.067	-0.016	19.034	0.006	0.006	0.000	0.000	0.000	0.000
48	A	62	ARG	1	0.877	0.925	22.879	0.029	0.029	0.000	0.000	0.000	0.000
49	A	63	CYS	0	-0.033	-0.007	22.422	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	64	CYS	0	0.007	0.018	17.693	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	65	ILE	0	-0.008	0.009	17.053	0.013	0.013	0.000	0.000	0.000	0.000
52	A	66	LEU	0	-0.002	0.009	14.531	-0.041	-0.041	0.000	0.000	0.000	0.000
53	A	67	THR	0	-0.013	-0.035	12.891	0.069	0.069	0.000	0.000	0.000	0.000
54	A	68	GLY	0	-0.010	0.013	11.471	-0.142	-0.142	0.000	0.000	0.000	0.000
55	A	69	ALA	0	0.021	0.014	7.800	0.171	0.171	0.000	0.000	0.000	0.000
56	A	70	GLY	0	0.003	-0.018	9.706	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	71	GLY	0	0.021	0.022	10.905	0.024	0.024	0.000	0.000	0.000	0.000
58	A	72	TYR	0	-0.029	-0.019	12.159	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	73	PHE	0	0.011	0.030	13.682	-0.034	-0.034	0.000	0.000	0.000	0.000
60	A	74	CYS	0	-0.014	-0.025	13.578	-0.059	-0.059	0.000	0.000	0.000	0.000
61	A	97	ASP	-1	-0.797	-0.886	28.877	-0.230	-0.230	0.000	0.000	0.000	0.000
62	A	98	PRO	0	0.002	0.009	26.948	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	99	SER	0	-0.071	-0.063	27.843	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	100	ARG	1	0.876	0.916	25.035	0.289	0.289	0.000	0.000	0.000	0.000
65	A	101	ILE	0	-0.021	-0.011	21.314	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	102	ASP	-1	-0.752	-0.867	21.295	-0.330	-0.330	0.000	0.000	0.000	0.000
67	A	103	ALA	0	0.028	0.020	16.938	0.009	0.009	0.000	0.000	0.000	0.000
68	A	104	LEU	0	-0.014	-0.020	17.937	-0.015	-0.015	0.000	0.000	0.000	0.000
69	A	105	LEU	0	0.005	0.025	20.428	0.045	0.045	0.000	0.000	0.000	0.000
70	A	106	LYS	1	0.816	0.912	23.080	0.325	0.325	0.000	0.000	0.000	0.000
71	A	107	GLY	0	0.042	0.012	26.027	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	108	ARG	1	0.748	0.849	22.024	0.322	0.322	0.000	0.000	0.000	0.000
73	A	109	ARG	1	0.817	0.907	25.207	0.194	0.194	0.000	0.000	0.000	0.000
74	A	110	LEU	0	0.041	0.035	19.978	0.006	0.006	0.000	0.000	0.000	0.000
75	A	111	LYS	1	0.906	0.943	24.358	0.186	0.186	0.000	0.000	0.000	0.000
76	A	112	LYS	1	0.831	0.931	24.108	0.152	0.152	0.000	0.000	0.000	0.000
77	A	113	PRO	0	0.003	0.005	24.822	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	114	LEU	0	0.015	0.009	19.056	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	115	ILE	0	0.000	-0.003	21.522	0.009	0.009	0.000	0.000	0.000	0.000
80	A	116	ALA	0	-0.019	-0.009	19.750	-0.025	-0.025	0.000	0.000	0.000	0.000
81	A	117	ALA	0	0.016	0.006	17.740	0.037	0.037	0.000	0.000	0.000	0.000
82	A	118	VAL	0	-0.033	-0.015	17.447	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	119	GLU	-1	-0.749	-0.878	16.118	0.002	0.002	0.000	0.000	0.000	0.000
84	A	120	GLY	0	0.052	0.029	17.329	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	121	PRO	0	-0.046	-0.041	17.318	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	122	ALA	0	0.056	0.031	17.684	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	123	ILE	0	-0.033	0.004	19.801	0.008	0.008	0.000	0.000	0.000	0.000
88	A	124	ALA	0	0.011	0.011	20.438	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	125	GLY	0	0.018	0.006	19.216	0.011	0.011	0.000	0.000	0.000	0.000
90	A	126	GLY	0	0.020	0.014	18.681	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	127	THR	0	0.051	-0.001	19.411	0.031	0.031	0.000	0.000	0.000	0.000
92	A	128	GLU	-1	-0.806	-0.851	22.542	-0.264	-0.264	0.000	0.000	0.000	0.000
93	A	129	ILE	0	0.012	0.012	17.571	0.017	0.017	0.000	0.000	0.000	0.000
94	A	130	LEU	0	0.023	0.022	21.439	0.017	0.017	0.000	0.000	0.000	0.000
95	A	131	GLN	0	-0.014	-0.016	22.701	0.034	0.034	0.000	0.000	0.000	0.000
96	A	132	GLY	0	0.000	0.010	24.139	0.018	0.018	0.000	0.000	0.000	0.000
97	A	133	THR	0	-0.050	-0.035	21.055	0.007	0.007	0.000	0.000	0.000	0.000
98	A	134	ASP	-1	-0.810	-0.885	24.164	-0.161	-0.161	0.000	0.000	0.000	0.000
99	A	135	ILE	0	0.010	0.016	25.536	0.014	0.014	0.000	0.000	0.000	0.000
100	A	136	ARG	1	0.797	0.898	24.149	0.157	0.157	0.000	0.000	0.000	0.000
101	A	137	VAL	0	0.007	0.005	22.602	0.017	0.017	0.000	0.000	0.000	0.000
102	A	138	ALA	0	-0.035	-0.013	22.286	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	139	ALA	0	0.043	0.026	21.196	0.015	0.015	0.000	0.000	0.000	0.000
104	A	140	GLU	-1	-0.911	-0.973	23.105	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	141	SER	0	-0.066	-0.064	22.636	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	142	ALA	0	-0.106	-0.042	21.676	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	143	LYS	1	0.848	0.930	22.077	0.132	0.132	0.000	0.000	0.000	0.000
108	A	144	PHE	0	0.045	0.013	22.507	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	145	GLY	0	0.035	0.008	24.951	0.020	0.020	0.000	0.000	0.000	0.000
110	A	146	ILE	0	0.006	0.006	25.066	-0.025	-0.025	0.000	0.000	0.000	0.000
111	A	147	SER	0	0.023	-0.001	26.251	0.019	0.019	0.000	0.000	0.000	0.000
112	A	148	GLU	-1	-0.849	-0.930	24.761	-0.264	-0.264	0.000	0.000	0.000	0.000
113	A	149	ALA	0	0.076	0.037	28.137	0.004	0.004	0.000	0.000	0.000	0.000
114	A	150	LYS	1	0.852	0.939	28.734	0.167	0.167	0.000	0.000	0.000	0.000
115	A	151	TRP	0	-0.040	-0.023	26.283	0.013	0.013	0.000	0.000	0.000	0.000
116	A	152	SER	0	-0.021	-0.006	30.503	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	153	LEU	0	-0.028	0.002	25.986	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	154	TYR	0	0.028	0.001	29.569	0.010	0.010	0.000	0.000	0.000	0.000
119	A	155	PRO	0	-0.012	-0.001	26.892	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	156	MET	0	0.021	0.008	24.740	0.016	0.016	0.000	0.000	0.000	0.000
121	A	157	GLY	0	0.004	-0.005	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	158	GLY	0	-0.022	-0.009	24.981	0.004	0.004	0.000	0.000	0.000	0.000
123	A	159	SER	0	0.017	-0.036	26.771	0.018	0.018	0.000	0.000	0.000	0.000
124	A	160	ALA	0	-0.023	-0.005	29.196	0.013	0.013	0.000	0.000	0.000	0.000
125	A	161	VAL	0	-0.044	-0.011	31.899	0.012	0.012	0.000	0.000	0.000	0.000
126	A	162	ARG	1	0.867	0.908	25.572	0.254	0.254	0.000	0.000	0.000	0.000
127	A	163	LEU	0	0.054	0.050	29.550	0.009	0.009	0.000	0.000	0.000	0.000
128	A	164	VAL	0	-0.009	-0.028	32.150	0.009	0.009	0.000	0.000	0.000	0.000
129	A	165	ARG	1	0.807	0.898	34.341	0.146	0.146	0.000	0.000	0.000	0.000
130	A	166	GLN	0	-0.027	-0.008	29.006	0.000	0.000	0.000	0.000	0.000	0.000
131	A	167	ILE	0	0.017	0.031	32.138	0.003	0.003	0.000	0.000	0.000	0.000
132	A	168	PRO	0	0.026	0.015	35.010	0.000	0.000	0.000	0.000	0.000	0.000
133	A	169	TYR	0	0.076	0.029	37.744	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	170	THR	0	0.060	0.014	38.823	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	171	VAL	0	0.017	0.016	34.787	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	172	ALA	0	0.016	0.015	34.198	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	173	CYS	0	-0.049	-0.028	34.736	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	174	ASP	-1	-0.796	-0.889	36.500	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	175	LEU	0	-0.032	-0.011	30.598	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	176	LEU	0	-0.041	-0.025	30.699	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	177	LEU	0	-0.043	-0.015	32.951	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	178	THR	0	-0.011	-0.009	34.892	0.000	0.000	0.000	0.000	0.000	0.000
143	A	179	GLY	0	-0.013	0.000	30.802	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	180	ARG	1	0.789	0.885	30.002	0.090	0.090	0.000	0.000	0.000	0.000
145	A	181	HIS	0	-0.068	-0.044	25.259	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	182	ILE	0	-0.018	-0.010	28.002	0.011	0.011	0.000	0.000	0.000	0.000
147	A	183	THR	0	-0.007	-0.047	27.278	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	184	ALA	0	0.056	0.035	25.684	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	185	ALA	0	0.035	0.016	27.555	0.000	0.000	0.000	0.000	0.000	0.000
150	A	186	GLU	-1	-0.769	-0.870	31.203	-0.089	-0.089	0.000	0.000	0.000	0.000
151	A	187	ALA	0	0.003	-0.008	28.290	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	188	LYS	1	0.852	0.921	30.200	0.056	0.056	0.000	0.000	0.000	0.000
153	A	189	GLU	-1	-0.941	-0.959	31.649	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	190	MET	0	-0.100	-0.041	32.581	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	191	GLY	0	0.020	0.010	33.355	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	192	LEU	0	-0.037	-0.003	27.218	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	193	VAL	0	-0.009	-0.022	25.390	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	194	GLY	0	0.031	0.016	28.159	0.009	0.009	0.000	0.000	0.000	0.000
159	A	195	HIS	0	-0.051	-0.025	27.053	0.018	0.018	0.000	0.000	0.000	0.000
160	A	196	VAL	0	0.026	0.014	26.896	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	197	VAL	0	-0.063	-0.021	23.669	0.009	0.009	0.000	0.000	0.000	0.000
162	A	198	PRO	0	0.101	0.051	25.439	-0.010	-0.010	0.000	0.000	0.000	0.000
163	A	199	ASP	-1	-0.812	-0.881	21.417	-0.029	-0.029	0.000	0.000	0.000	0.000
164	A	200	GLY	0	-0.040	-0.021	18.579	0.024	0.024	0.000	0.000	0.000	0.000
165	A	201	GLN	0	-0.009	0.002	19.444	0.025	0.025	0.000	0.000	0.000	0.000
166	A	202	ALA	0	0.022	0.007	19.120	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	203	LEU	0	0.017	-0.009	14.559	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	204	THR	0	0.030	0.011	18.634	0.005	0.005	0.000	0.000	0.000	0.000
169	A	205	LYS	1	0.882	0.947	21.194	0.007	0.007	0.000	0.000	0.000	0.000
170	A	206	ALA	0	0.012	-0.006	20.126	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	207	LEU	0	0.003	-0.005	17.620	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	208	GLU	-1	-0.845	-0.908	21.644	0.015	0.015	0.000	0.000	0.000	0.000
173	A	209	ILE	0	-0.036	-0.021	25.010	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	210	ALA	0	0.028	-0.001	22.215	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	211	GLU	-1	-0.935	-0.957	23.421	0.024	0.024	0.000	0.000	0.000	0.000
176	A	212	ILE	0	-0.040	-0.017	26.007	0.000	0.000	0.000	0.000	0.000	0.000
177	A	213	ILE	0	-0.020	-0.011	26.090	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	214	ALA	0	-0.007	0.003	25.133	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	215	ALA	0	-0.039	-0.020	27.253	0.005	0.005	0.000	0.000	0.000	0.000
180	A	216	ASN	0	-0.070	-0.039	30.632	0.004	0.004	0.000	0.000	0.000	0.000
181	A	217	GLY	0	0.034	0.014	31.738	0.000	0.000	0.000	0.000	0.000	0.000
182	A	218	PRO	0	0.027	0.016	29.577	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	219	LEU	0	0.053	0.016	31.442	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	220	ALA	0	0.000	0.001	34.294	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	221	VAL	0	0.006	-0.003	29.377	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	222	GLN	0	0.004	-0.008	28.591	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	223	ALA	0	0.007	0.019	31.624	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	224	ILE	0	0.024	0.007	34.481	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	225	LEU	0	-0.025	-0.006	27.754	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	226	ARG	1	0.808	0.873	32.437	0.092	0.092	0.000	0.000	0.000	0.000
191	A	227	THR	0	0.038	0.013	33.964	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	228	ILE	0	-0.029	0.007	33.448	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	229	ARG	1	0.745	0.846	27.475	0.158	0.158	0.000	0.000	0.000	0.000
194	A	230	GLU	-1	-0.813	-0.885	34.108	-0.112	-0.112	0.000	0.000	0.000	0.000
195	A	231	THR	0	-0.047	-0.038	37.159	0.003	0.003	0.000	0.000	0.000	0.000
196	A	232	GLU	-1	-0.869	-0.908	34.820	-0.137	-0.137	0.000	0.000	0.000	0.000
197	A	233	GLY	0	-0.039	-0.023	38.525	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	234	MET	0	-0.055	-0.006	41.156	0.005	0.005	0.000	0.000	0.000	0.000
199	A	235	HIS	0	0.051	0.028	44.193	0.000	0.000	0.000	0.000	0.000	0.000
200	A	236	GLU	-1	-0.861	-0.945	45.834	-0.060	-0.060	0.000	0.000	0.000	0.000
201	A	237	ASN	0	0.024	0.000	46.889	0.002	0.002	0.000	0.000	0.000	0.000
202	A	238	GLU	-1	-0.886	-0.923	47.090	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	239	ALA	0	0.034	0.020	43.133	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	240	PHE	0	0.028	0.013	44.118	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	241	LYS	1	0.797	0.880	46.255	0.062	0.062	0.000	0.000	0.000	0.000
206	A	242	ILE	0	-0.047	-0.025	40.716	0.001	0.001	0.000	0.000	0.000	0.000
207	A	243	ASP	-1	-0.845	-0.928	41.425	-0.068	-0.068	0.000	0.000	0.000	0.000
208	A	244	THR	0	-0.014	-0.007	42.382	0.002	0.002	0.000	0.000	0.000	0.000
209	A	245	ARG	1	0.874	0.928	43.808	0.075	0.075	0.000	0.000	0.000	0.000
210	A	246	ILE	0	-0.041	-0.005	37.559	0.000	0.000	0.000	0.000	0.000	0.000
211	A	247	GLY	0	0.045	0.027	39.813	0.000	0.000	0.000	0.000	0.000	0.000
212	A	248	ILE	0	-0.038	-0.017	41.248	0.004	0.004	0.000	0.000	0.000	0.000
213	A	249	GLU	-1	-0.930	-0.974	38.757	-0.067	-0.067	0.000	0.000	0.000	0.000
214	A	250	VAL	0	0.032	0.027	37.921	0.003	0.003	0.000	0.000	0.000	0.000
215	A	251	PHE	0	-0.001	0.002	40.308	0.005	0.005	0.000	0.000	0.000	0.000
216	A	252	LEU	0	-0.019	-0.010	43.047	0.005	0.005	0.000	0.000	0.000	0.000
217	A	253	SER	0	-0.040	-0.004	38.937	0.004	0.004	0.000	0.000	0.000	0.000
218	A	254	ASP	-1	-0.753	-0.831	39.502	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	255	ASP	-1	-0.741	-0.878	35.200	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	256	ALA	0	-0.038	-0.015	38.759	0.003	0.003	0.000	0.000	0.000	0.000
221	A	257	LYS	1	0.794	0.887	41.465	0.029	0.029	0.000	0.000	0.000	0.000
222	A	258	GLU	-1	-0.706	-0.818	38.503	0.002	0.002	0.000	0.000	0.000	0.000
223	A	259	GLY	0	-0.005	0.008	39.728	0.003	0.003	0.000	0.000	0.000	0.000
224	A	260	PRO	0	0.001	-0.009	40.553	0.003	0.003	0.000	0.000	0.000	0.000
225	A	261	GLN	0	0.029	0.021	43.811	0.004	0.004	0.000	0.000	0.000	0.000
226	A	262	ALA	0	-0.017	-0.005	39.923	0.003	0.003	0.000	0.000	0.000	0.000
227	A	263	PHE	0	0.020	0.013	42.021	0.003	0.003	0.000	0.000	0.000	0.000
228	A	264	ALA	0	-0.004	0.001	43.100	0.002	0.002	0.000	0.000	0.000	0.000
229	A	265	GLN	0	-0.056	-0.024	44.060	0.004	0.004	0.000	0.000	0.000	0.000
230	A	266	LYS	1	0.866	0.948	42.809	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	267	ARG	1	0.796	0.863	39.402	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	268	LYS	1	0.952	0.973	30.832	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	269	PRO	0	0.025	0.008	35.680	0.003	0.003	0.000	0.000	0.000	0.000
234	A	270	ASN	0	-0.075	-0.037	34.301	0.001	0.001	0.000	0.000	0.000	0.000
235	A	271	PHE	0	-0.039	-0.017	32.941	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	272	GLN	0	-0.035	-0.043	32.687	0.003	0.003	0.000	0.000	0.000	0.000
237	A	273	ASN	0	-0.016	-0.006	29.355	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	274	ARG	1	0.863	0.901	33.072	0.015	0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:GLY)