FMO DATABASE

FMODB ID: 85VLY

Calculation Name: 3PG1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PG1

Chain ID: A

ChEMBL ID:

UniProt ID: Q4QHJ8

Base Structure: X-ray

Registration Date: 2023-09-19

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	341
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5424466.142397
FMO2-HF: Nuclear repulsion	5286525.013434
FMO2-HF: Total energy	-137941.128963
FMO2-MP2: Total energy	-138340.707889

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:5:GLY)

Summations of interaction energy for fragment #1(A:5: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.
-2.706	0.815	5.056	-4.147	-4.429	-0.019

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.008

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	7	ALA	0	-0.020	-0.011	3.638	-1.695	-0.230	0.015	-0.702	-0.777	0.003
4	A	8	ALA	0	0.016	0.009	2.611	-1.110	-0.164	0.280	-0.373	-0.853	-0.002
5	A	9	MET	0	0.047	0.033	4.131	0.712	1.047	0.000	-0.113	-0.222	0.000
6	A	10	ARG	1	0.836	0.896	6.065	0.560	0.560	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.829	-0.906	7.057	-0.238	-0.238	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.004	0.004	8.264	0.159	0.159	0.000	0.000	0.000	0.000
9	A	13	ILE	0	0.005	0.001	10.013	0.164	0.164	0.000	0.000	0.000	0.000
10	A	14	ALA	0	-0.023	-0.011	11.914	0.107	0.107	0.000	0.000	0.000	0.000
11	A	15	GLU	-1	-0.747	-0.829	12.433	-0.390	-0.390	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.034	0.007	13.047	0.043	0.043	0.000	0.000	0.000	0.000
13	A	17	HIS	0	0.002	0.009	15.922	0.056	0.056	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.056	-0.020	17.540	0.038	0.038	0.000	0.000	0.000	0.000
15	A	19	MET	0	-0.061	-0.032	17.165	0.018	0.018	0.000	0.000	0.000	0.000
16	A	20	GLN	0	-0.072	-0.031	20.539	0.019	0.019	0.000	0.000	0.000	0.000
17	A	21	SER	0	0.003	0.017	18.005	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.028	0.014	20.220	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	23	TYR	0	-0.059	-0.075	15.953	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.023	-0.003	15.776	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.009	-0.016	9.156	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	26	GLN	0	-0.040	-0.019	11.772	0.029	0.029	0.000	0.000	0.000	0.000
23	A	27	ARG	1	0.939	0.960	8.683	0.554	0.554	0.000	0.000	0.000	0.000
24	A	28	PHE	0	0.056	0.020	2.539	-1.350	-0.711	4.759	-2.905	-2.493	-0.020
25	A	29	ILE	0	-0.060	-0.018	5.694	0.440	0.440	0.000	0.000	0.000	0.000
26	A	30	SER	0	-0.005	-0.001	5.984	0.264	0.264	0.000	0.000	0.000	0.000
27	A	31	SER	0	-0.002	-0.021	3.770	-0.456	-0.320	0.002	-0.054	-0.084	0.000
28	A	32	GLY	0	0.041	0.029	5.835	0.245	0.245	0.000	0.000	0.000	0.000
29	A	33	SER	0	-0.029	-0.008	8.381	-0.041	-0.041	0.000	0.000	0.000	0.000
30	A	34	TYR	0	-0.007	-0.029	11.161	0.000	0.000	0.000	0.000	0.000	0.000
31	A	35	GLY	0	0.046	0.027	9.780	0.022	0.022	0.000	0.000	0.000	0.000
32	A	36	ALA	0	-0.051	-0.012	4.996	-0.053	-0.053	0.000	0.000	0.000	0.000
33	A	37	VAL	0	0.017	0.009	6.284	0.129	0.129	0.000	0.000	0.000	0.000
34	A	38	CYS	0	-0.045	-0.015	6.075	-0.509	-0.509	0.000	0.000	0.000	0.000
35	A	39	ALA	0	0.040	0.021	7.984	0.194	0.194	0.000	0.000	0.000	0.000
36	A	40	GLY	0	0.022	-0.005	11.147	-0.106	-0.106	0.000	0.000	0.000	0.000
37	A	41	VAL	0	-0.039	0.011	13.824	0.037	0.037	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.770	-0.877	17.622	-0.257	-0.257	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.023	-0.048	20.185	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	GLU	-1	-0.913	-0.913	23.468	-0.147	-0.147	0.000	0.000	0.000	0.000
41	A	45	GLY	0	-0.049	-0.024	22.457	0.012	0.012	0.000	0.000	0.000	0.000
42	A	46	ILE	0	-0.037	-0.018	21.254	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	47	PRO	0	0.004	-0.005	17.550	-0.031	-0.031	0.000	0.000	0.000	0.000
44	A	48	VAL	0	0.012	0.011	15.506	0.019	0.019	0.000	0.000	0.000	0.000
45	A	49	ALA	0	-0.032	-0.019	12.699	-0.070	-0.070	0.000	0.000	0.000	0.000
46	A	50	ILE	0	0.028	0.009	11.390	0.051	0.051	0.000	0.000	0.000	0.000
47	A	51	LYS	1	0.839	0.918	10.167	0.162	0.162	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.727	0.823	7.704	0.757	0.757	0.000	0.000	0.000	0.000
49	A	53	VAL	0	-0.005	-0.016	10.330	-0.044	-0.044	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.027	0.011	10.183	0.036	0.036	0.000	0.000	0.000	0.000
51	A	55	ASN	0	0.035	0.020	11.144	0.049	0.049	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.019	-0.002	10.924	-0.050	-0.050	0.000	0.000	0.000	0.000
53	A	57	VAL	0	-0.006	-0.010	11.605	0.030	0.030	0.000	0.000	0.000	0.000
54	A	58	SER	0	0.017	0.012	14.319	0.008	0.008	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.888	-0.954	17.260	0.025	0.025	0.000	0.000	0.000	0.000
56	A	60	GLY	0	-0.015	0.007	18.002	0.005	0.005	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.866	0.921	17.807	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	62	THR	0	0.025	0.005	13.452	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.019	0.003	15.502	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	64	ASN	0	0.044	0.030	15.316	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	65	ILE	0	-0.031	-0.012	12.529	0.016	0.016	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.049	0.016	16.929	0.014	0.014	0.000	0.000	0.000	0.000
63	A	67	SER	0	-0.026	-0.033	19.558	0.012	0.012	0.000	0.000	0.000	0.000
64	A	68	ASP	-1	-0.810	-0.901	20.742	-0.036	-0.036	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.058	-0.040	22.482	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	70	PHE	0	-0.002	-0.009	21.784	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	71	LEU	0	-0.024	-0.025	17.177	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	72	CYS	0	-0.024	0.017	20.385	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	73	LYS	1	0.904	0.929	21.771	0.050	0.050	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.917	0.962	19.466	0.097	0.097	0.000	0.000	0.000	0.000
71	A	75	VAL	0	0.023	0.009	17.143	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	76	LEU	0	0.024	0.014	20.124	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.802	0.857	23.404	0.082	0.082	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.850	-0.915	17.461	-0.244	-0.244	0.000	0.000	0.000	0.000
75	A	79	ILE	0	0.005	-0.005	18.562	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	80	ARG	1	0.810	0.889	22.376	0.102	0.102	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.047	-0.008	24.630	0.006	0.006	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.000	-0.011	19.221	0.003	0.003	0.000	0.000	0.000	0.000
79	A	83	ASN	0	0.025	0.008	23.785	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	84	HIS	0	-0.070	-0.026	26.222	0.006	0.006	0.000	0.000	0.000	0.000
81	A	85	PHE	0	-0.036	0.001	27.602	0.010	0.010	0.000	0.000	0.000	0.000
82	A	86	HIS	0	-0.001	0.001	28.046	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	87	HIS	0	0.048	0.038	29.593	0.000	0.000	0.000	0.000	0.000	0.000
84	A	88	PRO	0	0.049	0.019	29.113	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	89	ASN	0	-0.031	-0.023	28.132	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.065	-0.025	25.972	0.001	0.001	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.014	-0.012	18.639	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.051	0.027	23.167	0.002	0.002	0.000	0.000	0.000	0.000
89	A	93	LEU	0	-0.084	-0.047	20.094	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.835	0.886	19.797	0.229	0.229	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.773	-0.872	19.788	-0.238	-0.238	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.075	-0.029	19.624	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	97	PHE	0	0.029	0.028	16.876	0.014	0.014	0.000	0.000	0.000	0.000
94	A	98	VAL	0	-0.010	-0.022	19.027	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	99	HIS	0	-0.013	-0.004	17.890	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	PHE	0	-0.010	-0.015	19.270	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	101	GLU	-1	-0.787	-0.909	18.478	-0.126	-0.126	0.000	0.000	0.000	0.000
98	A	102	GLU	-1	-0.937	-0.970	21.316	-0.042	-0.042	0.000	0.000	0.000	0.000
99	A	103	PRO	0	0.004	0.011	21.499	0.003	0.003	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.050	-0.038	20.083	0.006	0.006	0.000	0.000	0.000	0.000
101	A	105	MET	0	-0.010	-0.001	15.581	0.002	0.002	0.000	0.000	0.000	0.000
102	A	106	HIS	0	-0.044	0.007	17.114	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.841	0.930	13.776	0.199	0.199	0.000	0.000	0.000	0.000
104	A	108	LEU	0	-0.010	-0.004	15.076	0.033	0.033	0.000	0.000	0.000	0.000
105	A	109	TYR	0	-0.059	-0.054	12.964	-0.050	-0.050	0.000	0.000	0.000	0.000
106	A	110	LEU	0	0.013	-0.002	14.663	0.053	0.053	0.000	0.000	0.000	0.000
107	A	111	VAL	0	0.022	0.029	14.843	-0.065	-0.065	0.000	0.000	0.000	0.000
108	A	112	THR	0	0.001	0.002	15.693	0.043	0.043	0.000	0.000	0.000	0.000
109	A	113	GLU	-1	-0.797	-0.896	17.263	-0.221	-0.221	0.000	0.000	0.000	0.000
110	A	114	LEU	0	-0.094	-0.041	13.718	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.000	-0.001	17.170	0.018	0.018	0.000	0.000	0.000	0.000
112	A	116	ARG	1	0.878	0.956	18.504	0.115	0.115	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.066	-0.045	19.682	0.006	0.006	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.781	-0.858	19.321	-0.134	-0.134	0.000	0.000	0.000	0.000
115	A	119	LEU	0	0.066	0.017	21.863	0.011	0.011	0.000	0.000	0.000	0.000
116	A	120	ALA	0	-0.012	-0.007	22.166	0.012	0.012	0.000	0.000	0.000	0.000
117	A	121	GLN	0	-0.050	-0.042	18.270	0.015	0.015	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.005	0.001	23.122	0.010	0.010	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.009	0.001	26.387	0.008	0.008	0.000	0.000	0.000	0.000
120	A	124	HIS	0	-0.079	-0.039	25.346	0.014	0.014	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.781	-0.856	25.671	-0.054	-0.054	0.000	0.000	0.000	0.000
122	A	126	GLN	0	-0.024	-0.030	27.418	0.001	0.001	0.000	0.000	0.000	0.000
123	A	127	ARG	1	0.804	0.880	25.691	0.065	0.065	0.000	0.000	0.000	0.000
124	A	128	ILE	0	-0.017	0.016	26.775	0.000	0.000	0.000	0.000	0.000	0.000
125	A	129	VAL	0	0.005	0.001	31.236	0.003	0.003	0.000	0.000	0.000	0.000
126	A	130	ILE	0	-0.013	0.000	30.503	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.014	-0.022	34.753	0.004	0.004	0.000	0.000	0.000	0.000
128	A	132	PRO	0	0.050	-0.001	37.510	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	133	GLN	0	0.072	0.030	39.474	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	134	HIS	0	0.038	0.050	34.024	0.000	0.000	0.000	0.000	0.000	0.000
131	A	135	ILE	0	0.007	0.005	34.903	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	136	GLN	0	-0.059	-0.027	35.964	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	137	TYR	0	0.014	0.005	32.413	0.001	0.001	0.000	0.000	0.000	0.000
134	A	138	PHE	0	0.023	-0.012	30.786	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	139	MET	0	-0.023	-0.015	32.706	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	140	TYR	0	-0.034	-0.029	34.887	0.001	0.001	0.000	0.000	0.000	0.000
137	A	141	HIS	0	0.091	0.043	31.532	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.041	-0.020	29.674	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.033	-0.028	31.846	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	144	LEU	0	0.036	0.032	34.293	0.001	0.001	0.000	0.000	0.000	0.000
141	A	145	GLY	0	0.042	0.013	30.477	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	146	LEU	0	-0.076	-0.043	30.561	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	147	HIS	0	-0.002	-0.018	32.714	0.001	0.001	0.000	0.000	0.000	0.000
144	A	148	VAL	0	0.038	0.022	31.788	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.013	0.000	28.082	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	HIS	0	-0.065	-0.056	32.217	0.006	0.006	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.826	-0.899	35.457	-0.050	-0.050	0.000	0.000	0.000	0.000
148	A	152	ALA	0	0.035	0.041	33.573	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	GLY	0	-0.069	-0.037	35.161	0.000	0.000	0.000	0.000	0.000	0.000
150	A	154	VAL	0	-0.044	-0.025	29.128	0.002	0.002	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.059	-0.040	31.086	0.004	0.004	0.000	0.000	0.000	0.000
152	A	156	HIS	0	0.026	0.010	24.013	0.006	0.006	0.000	0.000	0.000	0.000
153	A	157	ARG	1	0.852	0.919	27.109	0.047	0.047	0.000	0.000	0.000	0.000
154	A	158	ASP	-1	-0.840	-0.910	23.011	-0.066	-0.066	0.000	0.000	0.000	0.000
155	A	159	LEU	0	0.062	0.058	25.001	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	160	HIS	0	-0.032	-0.034	21.067	0.012	0.012	0.000	0.000	0.000	0.000
157	A	161	PRO	0	0.008	-0.004	24.966	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	162	GLY	0	0.013	0.012	21.167	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	163	ASN	0	-0.026	-0.017	19.977	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.005	0.002	21.870	0.000	0.000	0.000	0.000	0.000	0.000
161	A	165	LEU	0	0.009	-0.005	19.228	0.003	0.003	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.025	-0.016	22.724	0.012	0.012	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.081	0.040	22.988	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.909	-0.973	23.070	-0.160	-0.160	0.000	0.000	0.000	0.000
165	A	169	ASN	0	-0.053	-0.047	25.659	0.003	0.003	0.000	0.000	0.000	0.000
166	A	170	ASN	0	-0.082	-0.040	27.547	0.005	0.005	0.000	0.000	0.000	0.000
167	A	171	ASP	-1	-0.786	-0.876	28.345	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	172	ILE	0	-0.029	-0.009	27.053	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	173	THR	0	0.010	0.015	24.068	0.002	0.002	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.051	-0.013	24.164	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	175	CYS	0	0.002	0.003	19.436	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	176	ASP	-1	-0.817	-0.918	18.793	-0.159	-0.159	0.000	0.000	0.000	0.000
173	A	177	PHE	0	-0.022	-0.007	21.150	0.009	0.009	0.000	0.000	0.000	0.000
174	A	178	ASN	0	-0.020	0.001	19.172	0.012	0.012	0.000	0.000	0.000	0.000
175	A	179	LEU	0	-0.114	-0.048	17.823	0.013	0.013	0.000	0.000	0.000	0.000
176	A	195	HIS	0	0.095	0.066	24.125	0.000	0.000	0.000	0.000	0.000	0.000
177	A	196	ARG	1	0.838	0.876	25.322	0.005	0.005	0.000	0.000	0.000	0.000
178	A	197	TRP	0	-0.091	-0.056	27.871	0.001	0.001	0.000	0.000	0.000	0.000
179	A	198	TYR	0	-0.004	-0.023	26.701	0.001	0.001	0.000	0.000	0.000	0.000
180	A	199	ARG	1	0.766	0.881	25.528	0.049	0.049	0.000	0.000	0.000	0.000
181	A	200	ALA	0	0.091	0.047	32.077	0.003	0.003	0.000	0.000	0.000	0.000
182	A	201	PRO	0	0.023	0.018	35.532	0.001	0.001	0.000	0.000	0.000	0.000
183	A	202	GLU	-1	-0.728	-0.848	36.776	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	203	LEU	0	-0.060	-0.020	31.161	0.001	0.001	0.000	0.000	0.000	0.000
185	A	204	VAL	0	-0.041	-0.009	33.716	0.002	0.002	0.000	0.000	0.000	0.000
186	A	205	MET	0	-0.055	-0.010	34.970	0.004	0.004	0.000	0.000	0.000	0.000
187	A	206	GLN	0	-0.036	-0.013	33.526	0.002	0.002	0.000	0.000	0.000	0.000
188	A	207	PHE	0	-0.002	0.020	35.503	0.001	0.001	0.000	0.000	0.000	0.000
189	A	208	LYS	1	0.958	0.959	36.449	0.020	0.020	0.000	0.000	0.000	0.000
190	A	209	GLY	0	-0.018	-0.002	37.536	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	210	PHE	0	0.005	-0.001	32.233	0.001	0.001	0.000	0.000	0.000	0.000
192	A	211	THR	0	0.038	0.012	37.071	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	212	LYS	1	0.878	0.908	35.069	0.053	0.053	0.000	0.000	0.000	0.000
194	A	213	LEU	0	0.004	0.013	35.726	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	214	VAL	0	-0.057	-0.027	32.528	0.002	0.002	0.000	0.000	0.000	0.000
196	A	215	ASP	-1	-0.678	-0.820	31.101	-0.067	-0.067	0.000	0.000	0.000	0.000
197	A	216	MET	0	0.005	0.021	33.055	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	217	TRP	0	0.021	0.022	34.280	0.002	0.002	0.000	0.000	0.000	0.000
199	A	218	SER	0	-0.047	-0.030	30.339	0.001	0.001	0.000	0.000	0.000	0.000
200	A	219	ALA	0	0.061	0.025	32.164	0.000	0.000	0.000	0.000	0.000	0.000
201	A	220	GLY	0	0.047	0.029	33.226	0.001	0.001	0.000	0.000	0.000	0.000
202	A	221	CYS	0	-0.109	-0.057	32.636	0.003	0.003	0.000	0.000	0.000	0.000
203	A	222	VAL	0	-0.001	0.003	29.288	0.002	0.002	0.000	0.000	0.000	0.000
204	A	223	MET	0	0.029	0.029	31.949	0.000	0.000	0.000	0.000	0.000	0.000
205	A	224	ALA	0	-0.006	-0.013	35.219	0.002	0.002	0.000	0.000	0.000	0.000
206	A	225	GLU	-1	-0.850	-0.903	28.689	-0.046	-0.046	0.000	0.000	0.000	0.000
207	A	226	MET	0	-0.003	0.002	31.501	0.000	0.000	0.000	0.000	0.000	0.000
208	A	227	PHE	0	0.027	0.019	33.493	0.001	0.001	0.000	0.000	0.000	0.000
209	A	228	ASN	0	-0.044	-0.039	36.006	0.003	0.003	0.000	0.000	0.000	0.000
210	A	229	ARG	1	0.758	0.882	30.149	0.051	0.051	0.000	0.000	0.000	0.000
211	A	230	LYS	1	0.958	0.976	31.510	0.020	0.020	0.000	0.000	0.000	0.000
212	A	231	ALA	0	0.023	0.032	29.592	0.001	0.001	0.000	0.000	0.000	0.000
213	A	232	LEU	0	0.049	0.034	31.718	0.005	0.005	0.000	0.000	0.000	0.000
214	A	233	PHE	0	0.032	0.011	34.075	0.004	0.004	0.000	0.000	0.000	0.000
215	A	234	ARG	1	0.927	0.956	31.409	0.016	0.016	0.000	0.000	0.000	0.000
216	A	235	GLY	0	0.037	0.026	33.065	0.004	0.004	0.000	0.000	0.000	0.000
217	A	236	SER	0	-0.023	-0.011	31.204	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	237	THR	0	0.013	-0.003	31.946	0.002	0.002	0.000	0.000	0.000	0.000
219	A	238	PHE	0	0.057	0.021	34.211	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	239	TYR	0	0.048	0.009	35.956	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	240	ASN	0	0.036	0.018	35.365	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	241	GLN	0	-0.011	-0.014	32.932	0.001	0.001	0.000	0.000	0.000	0.000
223	A	242	LEU	0	0.042	0.017	36.276	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	243	ASN	0	-0.071	-0.040	39.397	0.000	0.000	0.000	0.000	0.000	0.000
225	A	244	LYS	1	0.880	0.947	36.081	0.004	0.004	0.000	0.000	0.000	0.000
226	A	245	ILE	0	-0.002	0.014	36.594	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	246	VAL	0	0.028	0.015	40.574	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	247	GLU	-1	-0.856	-0.916	42.248	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	248	VAL	0	-0.075	-0.034	41.038	0.000	0.000	0.000	0.000	0.000	0.000
230	A	249	VAL	0	0.022	-0.004	42.470	0.000	0.000	0.000	0.000	0.000	0.000
231	A	250	GLY	0	0.034	0.032	45.330	0.000	0.000	0.000	0.000	0.000	0.000
232	A	251	THR	0	-0.049	-0.026	46.877	0.000	0.000	0.000	0.000	0.000	0.000
233	A	252	PRO	0	0.013	0.027	45.428	0.000	0.000	0.000	0.000	0.000	0.000
234	A	253	LYS	1	0.894	0.930	48.519	0.013	0.013	0.000	0.000	0.000	0.000
235	A	254	ILE	0	0.046	0.019	48.998	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	255	GLU	-1	-0.805	-0.913	49.638	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	256	ASP	-1	-0.794	-0.867	47.351	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	257	VAL	0	0.027	0.013	44.477	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	258	VAL	0	-0.019	0.015	44.836	0.000	0.000	0.000	0.000	0.000	0.000
240	A	259	MET	0	-0.048	-0.003	45.978	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	260	PHE	0	0.002	0.003	41.366	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	261	SER	0	0.028	-0.025	40.578	0.000	0.000	0.000	0.000	0.000	0.000
243	A	262	SER	0	-0.045	-0.034	38.325	0.001	0.001	0.000	0.000	0.000	0.000
244	A	263	PRO	0	0.020	-0.017	40.447	0.001	0.001	0.000	0.000	0.000	0.000
245	A	264	SER	0	0.036	0.022	38.358	0.001	0.001	0.000	0.000	0.000	0.000
246	A	265	ALA	0	0.026	0.023	38.783	0.001	0.001	0.000	0.000	0.000	0.000
247	A	266	ARG	1	0.892	0.950	40.531	0.013	0.013	0.000	0.000	0.000	0.000
248	A	267	ASP	-1	-0.831	-0.913	43.991	0.000	0.000	0.000	0.000	0.000	0.000
249	A	268	TYR	0	-0.083	-0.030	37.031	0.001	0.001	0.000	0.000	0.000	0.000
250	A	269	LEU	0	0.024	0.013	42.001	0.001	0.001	0.000	0.000	0.000	0.000
251	A	270	ARG	1	0.833	0.927	44.721	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	271	ASN	0	-0.007	-0.003	47.538	0.000	0.000	0.000	0.000	0.000	0.000
253	A	272	SER	0	-0.031	-0.023	45.762	0.001	0.001	0.000	0.000	0.000	0.000
254	A	273	LEU	0	-0.011	0.002	48.034	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	274	SER	0	0.000	-0.017	48.298	0.000	0.000	0.000	0.000	0.000	0.000
256	A	275	ASN	0	-0.044	-0.028	50.321	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	276	VAL	0	-0.003	0.014	47.860	0.001	0.001	0.000	0.000	0.000	0.000
258	A	277	PRO	0	0.014	0.008	50.498	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	278	ALA	0	0.040	0.018	48.071	0.000	0.000	0.000	0.000	0.000	0.000
260	A	279	ARG	1	0.814	0.909	42.569	0.012	0.012	0.000	0.000	0.000	0.000
261	A	280	ALA	0	0.022	0.014	47.988	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	281	TRP	0	0.133	0.040	41.155	0.000	0.000	0.000	0.000	0.000	0.000
263	A	282	THR	0	0.014	0.005	44.999	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	283	ALA	0	-0.023	-0.012	46.061	0.000	0.000	0.000	0.000	0.000	0.000
265	A	284	VAL	0	-0.089	-0.023	40.992	0.001	0.001	0.000	0.000	0.000	0.000
266	A	285	VAL	0	0.003	-0.003	39.293	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	286	PRO	0	-0.018	-0.001	41.534	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	287	THR	0	-0.037	-0.019	39.500	0.001	0.001	0.000	0.000	0.000	0.000
269	A	288	ALA	0	-0.011	0.012	41.374	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	289	ASP	-1	-0.813	-0.907	43.079	-0.031	-0.031	0.000	0.000	0.000	0.000
271	A	290	PRO	0	0.005	-0.033	46.000	0.000	0.000	0.000	0.000	0.000	0.000
272	A	291	VAL	0	0.009	0.021	46.623	0.001	0.001	0.000	0.000	0.000	0.000
273	A	292	ALA	0	0.049	0.022	42.007	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	293	LEU	0	-0.067	-0.031	42.928	0.000	0.000	0.000	0.000	0.000	0.000
275	A	294	ASP	-1	-0.819	-0.880	44.789	-0.028	-0.028	0.000	0.000	0.000	0.000
276	A	295	LEU	0	0.014	0.021	40.404	0.000	0.000	0.000	0.000	0.000	0.000
277	A	296	ILE	0	0.013	-0.015	39.218	0.000	0.000	0.000	0.000	0.000	0.000
278	A	297	ALA	0	-0.018	-0.016	41.348	0.000	0.000	0.000	0.000	0.000	0.000
279	A	298	LYS	1	0.818	0.898	43.923	0.029	0.029	0.000	0.000	0.000	0.000
280	A	299	MET	0	-0.025	-0.008	36.420	0.000	0.000	0.000	0.000	0.000	0.000
281	A	300	LEU	0	-0.074	-0.035	36.930	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	301	GLU	-1	-0.803	-0.907	40.740	-0.020	-0.020	0.000	0.000	0.000	0.000
283	A	302	PHE	0	-0.005	-0.005	41.766	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	303	ASN	0	-0.043	-0.053	42.140	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	304	PRO	0	0.025	0.013	40.481	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	305	GLN	0	-0.028	-0.033	42.473	0.000	0.000	0.000	0.000	0.000	0.000
287	A	306	ARG	1	0.800	0.889	45.490	0.021	0.021	0.000	0.000	0.000	0.000
288	A	307	ARG	1	0.697	0.829	38.325	0.034	0.034	0.000	0.000	0.000	0.000
289	A	308	ILE	0	-0.012	0.007	41.490	0.000	0.000	0.000	0.000	0.000	0.000
290	A	309	SER	0	0.031	0.005	40.979	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	310	THR	0	0.095	0.025	36.477	0.002	0.002	0.000	0.000	0.000	0.000
292	A	311	GLU	-1	-0.804	-0.860	39.401	-0.041	-0.041	0.000	0.000	0.000	0.000
293	A	312	GLN	0	-0.038	-0.040	42.435	0.002	0.002	0.000	0.000	0.000	0.000
294	A	313	ALA	0	-0.031	-0.019	40.243	0.001	0.001	0.000	0.000	0.000	0.000
295	A	314	LEU	0	0.000	-0.003	37.743	0.001	0.001	0.000	0.000	0.000	0.000
296	A	315	ARG	1	0.855	0.914	41.636	0.041	0.041	0.000	0.000	0.000	0.000
297	A	316	HIS	0	-0.057	-0.013	43.966	0.001	0.001	0.000	0.000	0.000	0.000
298	A	317	PRO	0	0.052	0.011	45.335	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	318	TYR	0	-0.019	-0.007	39.272	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	319	PHE	0	-0.007	-0.010	38.418	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	320	GLU	-1	-0.929	-0.957	43.324	-0.035	-0.035	0.000	0.000	0.000	0.000
302	A	321	SER	0	-0.061	-0.029	43.834	0.001	0.001	0.000	0.000	0.000	0.000
303	A	322	LEU	0	-0.085	-0.050	38.898	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	323	PHE	0	0.004	0.003	42.199	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	324	ASP	-1	-0.810	-0.892	42.947	-0.048	-0.048	0.000	0.000	0.000	0.000
306	A	325	PRO	0	-0.061	-0.044	43.376	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	326	LEU	0	0.007	0.007	43.176	0.000	0.000	0.000	0.000	0.000	0.000
308	A	327	ASP	-1	-0.763	-0.853	38.969	-0.067	-0.067	0.000	0.000	0.000	0.000
309	A	328	LEU	0	-0.111	-0.051	39.092	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	329	THR	0	-0.073	-0.053	41.112	0.002	0.002	0.000	0.000	0.000	0.000
311	A	330	GLU	-1	-0.896	-0.955	39.014	-0.067	-0.067	0.000	0.000	0.000	0.000
312	A	331	GLY	0	-0.004	-0.002	35.597	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	332	LEU	0	-0.067	-0.014	34.740	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	333	SER	0	-0.034	-0.032	32.203	0.000	0.000	0.000	0.000	0.000	0.000
315	A	334	GLU	-1	-0.918	-0.960	35.224	-0.063	-0.063	0.000	0.000	0.000	0.000
316	A	335	ARG	1	0.918	0.969	35.593	0.052	0.052	0.000	0.000	0.000	0.000
317	A	336	PHE	0	-0.017	0.001	28.619	0.000	0.000	0.000	0.000	0.000	0.000
318	A	337	HIS	0	-0.025	-0.020	33.452	0.009	0.009	0.000	0.000	0.000	0.000
319	A	338	PHE	0	-0.008	-0.007	26.911	-0.006	-0.006	0.000	0.000	0.000	0.000
320	A	339	ASP	-1	-0.809	-0.861	32.326	-0.048	-0.048	0.000	0.000	0.000	0.000
321	A	340	GLU	-1	-0.791	-0.880	29.884	-0.071	-0.071	0.000	0.000	0.000	0.000
322	A	341	SER	0	-0.103	-0.059	32.045	0.003	0.003	0.000	0.000	0.000	0.000
323	A	342	VAL	0	0.024	0.024	29.367	0.003	0.003	0.000	0.000	0.000	0.000
324	A	343	THR	0	-0.014	-0.015	29.335	0.001	0.001	0.000	0.000	0.000	0.000
325	A	344	ASP	-1	-0.743	-0.858	28.603	-0.053	-0.053	0.000	0.000	0.000	0.000
326	A	345	VAL	0	0.027	0.006	24.331	-0.006	-0.006	0.000	0.000	0.000	0.000
327	A	346	TYR	0	-0.019	-0.007	26.186	-0.013	-0.013	0.000	0.000	0.000	0.000
328	A	347	ASP	-1	-0.840	-0.920	28.475	-0.062	-0.062	0.000	0.000	0.000	0.000
329	A	348	MET	0	-0.048	-0.007	25.612	-0.007	-0.007	0.000	0.000	0.000	0.000
330	A	349	HIS	1	0.839	0.914	22.597	0.094	0.094	0.000	0.000	0.000	0.000
331	A	350	LYS	1	0.906	0.969	25.976	0.056	0.056	0.000	0.000	0.000	0.000
332	A	351	ILE	0	-0.015	-0.006	28.219	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	352	PHE	0	0.033	-0.007	20.941	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	353	THR	0	-0.021	-0.017	25.485	-0.009	-0.009	0.000	0.000	0.000	0.000
335	A	354	ALA	0	0.003	0.001	27.341	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	355	GLU	-1	-0.789	-0.867	26.295	-0.116	-0.116	0.000	0.000	0.000	0.000
337	A	356	VAL	0	0.000	-0.002	23.453	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	357	GLU	-1	-0.925	-0.959	26.210	-0.107	-0.107	0.000	0.000	0.000	0.000
339	A	358	ARG	1	0.742	0.844	28.892	0.115	0.115	0.000	0.000	0.000	0.000
340	A	359	PHE	0	-0.042	-0.010	24.429	0.001	0.001	0.000	0.000	0.000	0.000
341	A	360	ASN	0	-0.057	-0.016	25.709	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)