FMO DATABASE

FMODB ID: N972Q

Calculation Name: 4PGG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PGG

Chain ID: A

ChEMBL ID:

UniProt ID: C5YH12

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	360
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5270466.242432
FMO2-HF: Nuclear repulsion	5130129.075505
FMO2-HF: Total energy	-140337.166926
FMO2-MP2: Total energy	-140738.563074

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-22.095	-15.29	6.261	-6.383	-6.683	-0.058

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.022

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	5	ALA	0	-0.017	-0.010	3.854	-0.762	1.060	-0.015	-0.884	-0.924	0.003
4	A	6	GLU	-1	-0.929	-0.965	2.499	-4.806	-2.122	1.475	-1.771	-2.387	-0.015
5	A	7	ASP	-1	-0.874	-0.939	2.102	-17.665	-15.492	4.802	-3.719	-3.256	-0.046
6	A	8	VAL	0	-0.026	-0.023	5.228	1.294	1.420	-0.001	-0.009	-0.116	0.000
7	A	9	ALA	0	-0.021	-0.007	7.737	0.509	0.509	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.010	0.003	7.692	0.398	0.398	0.000	0.000	0.000	0.000
9	A	11	VAL	0	-0.025	-0.010	9.105	0.335	0.335	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.023	0.015	11.365	0.227	0.227	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.965	-0.975	12.607	-0.690	-0.690	0.000	0.000	0.000	0.000
12	A	14	GLU	-1	-0.911	-0.962	13.385	-0.501	-0.501	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.923	-0.972	15.277	-0.653	-0.653	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.026	-0.011	17.127	0.101	0.101	0.000	0.000	0.000	0.000
15	A	17	CYS	0	-0.047	-0.018	18.028	0.102	0.102	0.000	0.000	0.000	0.000
16	A	18	MET	0	0.004	-0.002	17.763	0.096	0.096	0.000	0.000	0.000	0.000
17	A	19	TYR	0	-0.001	0.003	21.313	0.058	0.058	0.000	0.000	0.000	0.000
18	A	20	ALA	0	0.007	0.003	22.638	0.043	0.043	0.000	0.000	0.000	0.000
19	A	21	MET	0	-0.034	-0.022	23.626	0.033	0.033	0.000	0.000	0.000	0.000
20	A	22	GLN	0	-0.007	0.001	25.554	0.010	0.010	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.008	-0.011	26.182	0.028	0.028	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.036	-0.005	28.426	0.023	0.023	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.056	-0.031	29.598	0.017	0.017	0.000	0.000	0.000	0.000
24	A	26	SER	0	-0.012	-0.011	31.665	0.016	0.016	0.000	0.000	0.000	0.000
25	A	27	SER	0	0.001	-0.006	33.130	0.006	0.006	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.026	0.005	34.805	0.011	0.011	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.014	0.039	34.652	0.010	0.010	0.000	0.000	0.000	0.000
28	A	30	PRO	0	0.012	0.010	37.210	0.009	0.009	0.000	0.000	0.000	0.000
29	A	31	MET	0	0.036	0.015	40.233	0.009	0.009	0.000	0.000	0.000	0.000
30	A	32	THR	0	-0.024	-0.020	39.010	0.008	0.008	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.007	-0.001	41.216	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.800	0.898	42.831	0.096	0.096	0.000	0.000	0.000	0.000
33	A	35	ASN	0	0.008	-0.013	44.577	0.009	0.009	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.006	-0.006	43.839	0.005	0.005	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.059	-0.021	45.938	0.004	0.004	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.835	-0.909	48.497	-0.082	-0.082	0.000	0.000	0.000	0.000
37	A	39	LEU	0	-0.037	-0.015	47.411	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	GLY	0	0.016	0.009	50.655	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.019	-0.014	45.149	0.001	0.001	0.000	0.000	0.000	0.000
40	A	42	LEU	0	0.041	0.009	43.881	0.001	0.001	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.861	-0.925	47.112	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.053	-0.017	49.851	0.003	0.003	0.000	0.000	0.000	0.000
43	A	45	LEU	0	-0.017	-0.009	43.947	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.023	-0.013	47.900	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.870	0.915	49.581	0.066	0.066	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.774	-0.857	50.444	-0.059	-0.059	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.028	-0.007	47.932	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	50	GLY	0	-0.026	-0.008	47.093	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.829	0.917	46.884	0.060	0.060	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.011	0.003	43.264	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.041	-0.010	45.248	0.004	0.004	0.000	0.000	0.000	0.000
52	A	54	ALA	0	0.073	0.042	44.295	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.017	0.004	43.557	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.864	-0.950	45.541	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	57	GLU	-1	-0.832	-0.899	48.225	-0.065	-0.065	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.022	-0.009	46.190	0.002	0.002	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.014	-0.011	48.600	0.002	0.002	0.000	0.000	0.000	0.000
58	A	60	ALA	0	-0.055	-0.026	51.082	0.002	0.002	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.818	0.899	51.731	0.066	0.066	0.000	0.000	0.000	0.000
60	A	62	LEU	0	-0.024	0.008	50.421	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	PRO	0	-0.021	-0.016	54.444	0.002	0.002	0.000	0.000	0.000	0.000
62	A	64	VAL	0	-0.006	-0.003	56.852	0.003	0.003	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.017	0.020	56.223	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	66	PRO	0	0.008	-0.004	52.110	0.001	0.001	0.000	0.000	0.000	0.000
65	A	67	THR	0	0.013	0.005	54.977	0.000	0.000	0.000	0.000	0.000	0.000
66	A	68	ASN	0	0.003	0.011	48.637	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.047	0.018	51.758	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.007	0.001	46.604	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	ALA	0	0.003	-0.007	46.661	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.038	0.028	46.838	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.801	-0.883	41.431	-0.101	-0.101	0.000	0.000	0.000	0.000
72	A	74	MET	0	-0.019	-0.014	42.005	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.052	0.026	42.551	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	76	ASP	-1	-0.719	-0.808	39.426	-0.114	-0.114	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.802	0.887	37.958	0.103	0.103	0.000	0.000	0.000	0.000
76	A	78	MET	0	-0.015	0.001	37.988	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	79	LEU	0	0.003	-0.001	39.401	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.860	0.920	33.442	0.126	0.126	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.012	0.011	33.945	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.018	-0.001	35.097	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	83	ALA	0	-0.005	-0.004	35.771	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.113	-0.057	30.814	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	85	TYR	0	0.028	0.013	30.842	-0.019	-0.019	0.000	0.000	0.000	0.000
84	A	86	ASP	-1	-0.916	-0.946	33.595	-0.162	-0.162	0.000	0.000	0.000	0.000
85	A	87	VAL	0	-0.043	-0.028	36.262	0.010	0.010	0.000	0.000	0.000	0.000
86	A	88	VAL	0	-0.055	-0.039	38.801	0.010	0.010	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.942	0.981	38.162	0.091	0.091	0.000	0.000	0.000	0.000
88	A	90	CYS	0	-0.026	-0.020	36.088	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	GLN	0	-0.004	0.016	36.309	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.009	-0.021	32.465	0.003	0.003	0.000	0.000	0.000	0.000
91	A	93	GLU	-1	-0.923	-0.944	35.529	-0.083	-0.083	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.868	-0.953	36.993	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.837	0.901	38.735	0.058	0.058	0.000	0.000	0.000	0.000
94	A	96	ASP	-1	-0.867	-0.923	42.495	-0.052	-0.052	0.000	0.000	0.000	0.000
95	A	97	GLY	0	-0.010	0.011	40.293	0.003	0.003	0.000	0.000	0.000	0.000
96	A	98	LYS	1	0.859	0.923	39.204	0.070	0.070	0.000	0.000	0.000	0.000
97	A	99	TYR	0	0.003	0.015	31.782	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.895	-0.949	37.926	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.823	0.883	35.932	0.103	0.103	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.778	0.865	39.574	0.077	0.077	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.013	-0.033	38.233	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	104	SER	0	0.018	0.002	42.066	0.006	0.006	0.000	0.000	0.000	0.000
103	A	105	ALA	0	0.032	0.019	42.703	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.033	0.034	40.211	0.000	0.000	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.001	-0.009	40.337	0.005	0.005	0.000	0.000	0.000	0.000
106	A	108	VAL	0	0.013	0.008	40.432	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	GLY	0	0.056	0.031	43.202	0.002	0.002	0.000	0.000	0.000	0.000
108	A	110	LYS	1	0.878	0.953	45.622	0.077	0.077	0.000	0.000	0.000	0.000
109	A	111	TRP	0	-0.006	-0.010	45.190	0.005	0.005	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.018	-0.010	43.073	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	THR	0	-0.035	-0.037	47.719	0.002	0.002	0.000	0.000	0.000	0.000
112	A	114	PRO	0	-0.016	0.007	50.914	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	ASN	0	0.002	-0.021	53.509	0.001	0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.826	-0.912	55.038	-0.065	-0.065	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.806	-0.869	57.780	-0.060	-0.060	0.000	0.000	0.000	0.000
116	A	118	GLY	0	-0.021	0.002	58.271	0.001	0.001	0.000	0.000	0.000	0.000
117	A	119	VAL	0	-0.051	-0.025	55.063	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.008	-0.016	50.463	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	MET	0	0.007	0.001	47.195	0.002	0.002	0.000	0.000	0.000	0.000
120	A	122	ALA	0	0.023	0.019	48.358	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	ALA	0	0.028	0.022	49.381	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	LEU	0	0.043	0.012	48.019	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.013	0.006	45.587	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.009	-0.007	47.154	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	MET	0	0.005	0.006	49.598	0.002	0.002	0.000	0.000	0.000	0.000
126	A	128	ASN	0	-0.053	-0.035	45.783	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	GLN	0	-0.010	-0.010	43.091	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.808	-0.881	46.291	-0.080	-0.080	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.801	0.868	48.737	0.085	0.085	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.010	0.002	49.681	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.016	0.007	48.571	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	MET	0	-0.020	-0.010	41.851	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.759	-0.860	45.503	-0.094	-0.094	0.000	0.000	0.000	0.000
134	A	136	SER	0	0.001	-0.014	47.051	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.017	-0.006	41.710	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	TYR	0	-0.070	-0.023	42.323	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	139	TYR	0	0.019	0.019	44.257	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.020	0.013	40.602	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.877	0.926	40.580	0.109	0.109	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.809	-0.910	42.173	-0.100	-0.100	0.000	0.000	0.000	0.000
141	A	143	ALA	0	-0.025	-0.004	45.713	0.004	0.004	0.000	0.000	0.000	0.000
142	A	144	VAL	0	-0.043	-0.016	40.818	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.072	-0.024	41.505	0.000	0.000	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.838	-0.912	45.090	-0.086	-0.086	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.013	0.012	48.194	0.004	0.004	0.000	0.000	0.000	0.000
146	A	148	GLY	0	-0.038	-0.031	49.941	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.015	-0.006	50.303	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.012	0.011	46.454	0.002	0.002	0.000	0.000	0.000	0.000
149	A	151	PHE	0	0.034	0.035	48.756	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.010	-0.011	51.397	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.763	0.875	48.969	0.089	0.089	0.000	0.000	0.000	0.000
152	A	154	ALA	0	-0.017	0.012	50.415	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	TYR	0	-0.065	-0.042	51.806	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	GLY	0	-0.020	-0.001	55.943	0.003	0.003	0.000	0.000	0.000	0.000
155	A	157	MET	0	-0.075	-0.023	57.454	0.002	0.002	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.004	-0.051	56.255	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	159	ALA	0	0.026	0.002	53.976	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	PHE	0	-0.008	-0.017	55.992	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.829	-0.874	59.316	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	162	TYR	0	0.001	-0.013	57.040	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	HIS	0	0.015	0.017	56.574	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	-0.033	-0.011	61.009	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.094	-0.062	61.224	0.002	0.002	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.698	-0.826	57.849	-0.067	-0.067	0.000	0.000	0.000	0.000
165	A	167	PRO	0	0.008	-0.010	61.043	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	ARG	1	0.740	0.860	53.999	0.074	0.074	0.000	0.000	0.000	0.000
167	A	169	PHE	0	0.033	-0.002	52.890	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	ASN	0	0.073	0.037	57.564	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	171	ARG	1	0.887	0.958	59.973	0.058	0.058	0.000	0.000	0.000	0.000
170	A	172	VAL	0	0.024	0.016	53.521	0.000	0.000	0.000	0.000	0.000	0.000
171	A	173	PHE	0	0.046	0.013	54.574	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	174	ASN	0	-0.022	-0.019	56.267	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.887	-0.938	57.333	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.022	0.018	53.570	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	MET	0	0.009	0.000	53.812	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	LYS	1	0.861	0.926	55.621	0.062	0.062	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.013	-0.026	53.559	0.001	0.001	0.000	0.000	0.000	0.000
178	A	180	HIS	0	0.078	0.033	49.419	0.001	0.001	0.000	0.000	0.000	0.000
179	A	181	SER	0	0.053	0.022	53.223	0.000	0.000	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.052	-0.001	56.434	0.002	0.002	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.002	0.004	51.228	0.001	0.001	0.000	0.000	0.000	0.000
182	A	184	ILE	0	0.000	-0.003	50.244	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.021	-0.023	54.272	0.002	0.002	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.792	0.883	56.726	0.064	0.064	0.000	0.000	0.000	0.000
185	A	187	LYS	1	0.772	0.858	51.734	0.073	0.073	0.000	0.000	0.000	0.000
186	A	188	LEU	0	-0.013	-0.005	55.258	0.000	0.000	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.041	-0.025	56.993	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	GLU	-1	-0.833	-0.878	54.626	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	191	PHE	0	-0.042	-0.025	51.681	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.041	-0.043	56.406	0.000	0.000	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.023	-0.018	58.340	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	GLY	0	-0.021	-0.001	60.880	0.002	0.002	0.000	0.000	0.000	0.000
193	A	195	PHE	0	0.006	-0.006	61.447	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.764	-0.859	65.153	-0.046	-0.046	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.927	-0.976	67.294	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	198	SER	0	-0.128	-0.088	67.604	0.001	0.001	0.000	0.000	0.000	0.000
197	A	199	VAL	0	-0.037	-0.024	66.684	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	SER	0	-0.022	-0.030	70.146	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	THR	0	-0.051	-0.030	72.428	0.001	0.001	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.025	-0.009	65.030	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	VAL	0	0.020	0.008	67.748	0.000	0.000	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.835	-0.931	62.969	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	205	VAL	0	0.005	-0.002	63.372	0.001	0.001	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.032	0.021	62.271	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	207	GLY	0	-0.025	-0.009	62.298	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.021	0.017	64.592	0.000	0.000	0.000	0.000	0.000	0.000
207	A	209	ILE	0	-0.023	-0.017	65.388	0.002	0.002	0.000	0.000	0.000	0.000
208	A	210	GLY	0	0.038	0.010	66.744	0.002	0.002	0.000	0.000	0.000	0.000
209	A	211	ALA	0	-0.035	-0.018	64.122	0.000	0.000	0.000	0.000	0.000	0.000
210	A	212	THR	0	0.011	0.003	60.810	0.000	0.000	0.000	0.000	0.000	0.000
211	A	213	LEU	0	0.015	0.013	63.438	0.000	0.000	0.000	0.000	0.000	0.000
212	A	214	HIS	0	0.064	0.035	66.452	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	ALA	0	-0.007	0.007	63.510	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	ILE	0	-0.006	-0.002	62.563	0.000	0.000	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.018	-0.012	65.814	0.000	0.000	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.069	-0.049	67.735	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	HIS	0	-0.062	-0.025	63.498	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	220	HIS	0	-0.005	-0.003	63.691	0.002	0.002	0.000	0.000	0.000	0.000
219	A	221	SER	0	0.024	0.019	68.988	0.000	0.000	0.000	0.000	0.000	0.000
220	A	222	HIS	0	-0.056	-0.025	69.031	0.002	0.002	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.016	0.010	67.756	0.001	0.001	0.000	0.000	0.000	0.000
222	A	224	ARG	1	0.838	0.911	71.954	0.037	0.037	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.049	0.017	70.840	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	226	VAL	0	-0.035	-0.022	70.712	0.001	0.001	0.000	0.000	0.000	0.000
225	A	227	ASN	0	0.009	-0.020	67.719	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	228	PHE	0	-0.018	-0.015	67.613	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.737	-0.869	65.045	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	230	LEU	0	0.021	0.001	65.271	0.002	0.002	0.000	0.000	0.000	0.000
229	A	231	PRO	0	-0.036	-0.038	69.006	0.000	0.000	0.000	0.000	0.000	0.000
230	A	232	HIS	0	-0.019	-0.008	66.492	0.001	0.001	0.000	0.000	0.000	0.000
231	A	233	VAL	0	0.009	0.030	65.802	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	234	ILE	0	-0.037	-0.029	68.858	0.000	0.000	0.000	0.000	0.000	0.000
233	A	235	SER	0	-0.073	-0.060	71.384	0.001	0.001	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.888	-0.909	70.163	-0.043	-0.043	0.000	0.000	0.000	0.000
235	A	237	ALA	0	-0.037	-0.008	70.821	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	238	PRO	0	-0.023	0.007	70.507	0.002	0.002	0.000	0.000	0.000	0.000
237	A	239	PRO	0	-0.017	-0.006	73.225	0.000	0.000	0.000	0.000	0.000	0.000
238	A	240	PHE	0	0.040	0.012	68.672	0.000	0.000	0.000	0.000	0.000	0.000
239	A	241	PRO	0	-0.025	-0.009	73.128	0.001	0.001	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.039	0.010	73.352	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	243	VAL	0	-0.036	-0.010	70.234	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	GLN	0	-0.025	0.002	73.347	0.001	0.001	0.000	0.000	0.000	0.000
243	A	245	HIS	0	0.013	-0.001	71.049	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	246	VAL	0	-0.032	-0.026	72.487	0.002	0.002	0.000	0.000	0.000	0.000
245	A	247	GLY	0	0.036	0.026	71.887	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	GLY	0	-0.065	-0.046	71.316	0.002	0.002	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.801	-0.915	67.447	-0.050	-0.050	0.000	0.000	0.000	0.000
248	A	250	MET	0	0.028	0.027	61.281	0.001	0.001	0.000	0.000	0.000	0.000
249	A	251	PHE	0	-0.021	-0.010	60.818	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	252	LYS	1	0.916	0.977	66.453	0.041	0.041	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.062	-0.034	69.709	0.002	0.002	0.000	0.000	0.000	0.000
252	A	254	VAL	0	0.033	0.006	66.464	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	255	PRO	0	-0.037	-0.012	69.871	0.001	0.001	0.000	0.000	0.000	0.000
254	A	256	ALA	0	0.030	0.019	71.108	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.011	0.000	71.564	0.000	0.000	0.000	0.000	0.000	0.000
256	A	258	ASP	-1	-0.805	-0.868	70.587	-0.041	-0.041	0.000	0.000	0.000	0.000
257	A	259	ALA	0	-0.002	-0.009	65.503	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	260	ILE	0	0.001	0.005	64.291	0.001	0.001	0.000	0.000	0.000	0.000
259	A	261	LEU	0	-0.025	0.002	59.804	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	262	MET	0	0.011	-0.003	59.067	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	LYS	1	0.853	0.932	57.155	0.059	0.059	0.000	0.000	0.000	0.000
262	A	264	TRP	0	-0.027	-0.020	51.776	0.001	0.001	0.000	0.000	0.000	0.000
263	A	265	ILE	0	0.006	0.021	55.263	0.001	0.001	0.000	0.000	0.000	0.000
264	A	266	LEU	0	0.009	-0.014	54.305	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	HIS	1	0.792	0.876	49.784	0.085	0.085	0.000	0.000	0.000	0.000
266	A	268	ASP	-1	-0.812	-0.886	51.418	-0.082	-0.082	0.000	0.000	0.000	0.000
267	A	269	TRP	0	-0.023	-0.007	54.011	0.002	0.002	0.000	0.000	0.000	0.000
268	A	270	SER	0	0.100	0.033	53.286	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.779	-0.890	51.571	-0.079	-0.079	0.000	0.000	0.000	0.000
270	A	272	ALA	0	0.005	0.009	54.647	0.002	0.002	0.000	0.000	0.000	0.000
271	A	273	HIS	0	0.034	0.042	57.677	0.001	0.001	0.000	0.000	0.000	0.000
272	A	274	CYS	0	-0.029	-0.006	55.564	0.002	0.002	0.000	0.000	0.000	0.000
273	A	275	ALA	0	0.013	0.002	57.997	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	THR	0	-0.039	-0.017	59.801	0.003	0.003	0.000	0.000	0.000	0.000
275	A	277	LEU	0	0.008	0.007	59.652	0.002	0.002	0.000	0.000	0.000	0.000
276	A	278	LEU	0	0.010	0.008	57.340	0.002	0.002	0.000	0.000	0.000	0.000
277	A	279	LYS	1	0.879	0.917	62.012	0.047	0.047	0.000	0.000	0.000	0.000
278	A	280	ASN	0	-0.055	-0.042	64.844	0.002	0.002	0.000	0.000	0.000	0.000
279	A	281	CYS	0	-0.043	-0.026	64.057	0.001	0.001	0.000	0.000	0.000	0.000
280	A	282	TYR	0	0.000	0.000	64.806	0.002	0.002	0.000	0.000	0.000	0.000
281	A	283	ASP	-1	-0.861	-0.911	66.708	-0.043	-0.043	0.000	0.000	0.000	0.000
282	A	284	ALA	0	-0.034	0.003	69.288	0.001	0.001	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.024	0.010	65.536	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	PRO	0	0.021	0.010	70.166	0.001	0.001	0.000	0.000	0.000	0.000
285	A	287	GLU	-1	-0.889	-0.947	71.718	-0.035	-0.035	0.000	0.000	0.000	0.000
286	A	288	LYS	1	0.838	0.910	72.603	0.034	0.034	0.000	0.000	0.000	0.000
287	A	289	GLY	0	0.017	0.010	69.269	0.000	0.000	0.000	0.000	0.000	0.000
288	A	290	GLY	0	0.075	0.048	68.194	0.000	0.000	0.000	0.000	0.000	0.000
289	A	291	LYS	1	0.787	0.892	62.948	0.050	0.050	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.035	0.028	60.276	0.001	0.001	0.000	0.000	0.000	0.000
291	A	293	ILE	0	-0.023	-0.012	59.131	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	294	VAL	0	0.030	0.020	54.515	0.000	0.000	0.000	0.000	0.000	0.000
293	A	295	VAL	0	-0.027	-0.017	54.615	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	296	GLU	-1	-0.750	-0.883	51.173	-0.079	-0.079	0.000	0.000	0.000	0.000
295	A	297	CYS	0	-0.046	-0.012	46.220	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.015	-0.016	45.257	0.003	0.003	0.000	0.000	0.000	0.000
297	A	299	LEU	0	-0.019	0.005	41.078	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	300	PRO	0	-0.031	-0.015	38.299	0.004	0.004	0.000	0.000	0.000	0.000
299	A	301	VAL	0	0.012	-0.018	38.397	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	302	THR	0	-0.075	-0.046	33.698	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	303	THR	0	0.041	0.011	30.647	0.005	0.005	0.000	0.000	0.000	0.000
302	A	304	ASP	-1	-0.889	-0.909	30.585	-0.213	-0.213	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.011	0.014	28.226	0.011	0.011	0.000	0.000	0.000	0.000
304	A	306	VAL	0	-0.007	-0.013	30.193	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	307	PRO	0	0.070	0.019	32.305	0.011	0.011	0.000	0.000	0.000	0.000
306	A	308	LYS	1	0.854	0.937	35.341	0.127	0.127	0.000	0.000	0.000	0.000
307	A	309	ALA	0	0.053	0.022	35.366	0.009	0.009	0.000	0.000	0.000	0.000
308	A	310	GLN	0	0.050	0.022	31.085	0.013	0.013	0.000	0.000	0.000	0.000
309	A	311	GLY	0	0.014	0.017	36.476	0.004	0.004	0.000	0.000	0.000	0.000
310	A	312	VAL	0	-0.038	-0.022	39.959	0.007	0.007	0.000	0.000	0.000	0.000
311	A	313	PHE	0	0.027	0.000	35.025	0.004	0.004	0.000	0.000	0.000	0.000
312	A	314	HIS	0	-0.047	-0.028	36.622	0.001	0.001	0.000	0.000	0.000	0.000
313	A	315	VAL	0	-0.003	0.004	40.930	0.004	0.004	0.000	0.000	0.000	0.000
314	A	316	ASP	-1	-0.802	-0.902	42.143	-0.111	-0.111	0.000	0.000	0.000	0.000
315	A	317	MET	0	-0.001	0.001	39.012	0.003	0.003	0.000	0.000	0.000	0.000
316	A	318	ILE	0	-0.029	-0.015	42.455	0.003	0.003	0.000	0.000	0.000	0.000
317	A	319	MET	0	-0.022	0.002	45.496	0.006	0.006	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.020	0.007	41.977	0.003	0.003	0.000	0.000	0.000	0.000
319	A	321	ALA	0	-0.004	0.001	44.985	0.002	0.002	0.000	0.000	0.000	0.000
320	A	322	HIS	0	-0.011	-0.025	46.551	0.006	0.006	0.000	0.000	0.000	0.000
321	A	323	ASN	0	-0.077	-0.060	49.900	0.005	0.005	0.000	0.000	0.000	0.000
322	A	324	PRO	0	0.005	0.005	48.163	0.000	0.000	0.000	0.000	0.000	0.000
323	A	325	GLY	0	-0.026	0.011	49.488	0.000	0.000	0.000	0.000	0.000	0.000
324	A	326	GLY	0	-0.035	-0.010	51.389	0.002	0.002	0.000	0.000	0.000	0.000
325	A	327	ARG	1	0.875	0.932	44.224	0.101	0.101	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.830	-0.909	44.821	-0.093	-0.093	0.000	0.000	0.000	0.000
327	A	329	ARG	1	0.805	0.870	46.210	0.082	0.082	0.000	0.000	0.000	0.000
328	A	330	TYR	0	0.004	0.005	38.928	0.000	0.000	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.791	-0.883	45.370	-0.079	-0.079	0.000	0.000	0.000	0.000
330	A	332	ARG	1	0.936	0.960	43.937	0.095	0.095	0.000	0.000	0.000	0.000
331	A	333	GLU	-1	-0.782	-0.881	46.493	-0.094	-0.094	0.000	0.000	0.000	0.000
332	A	334	PHE	0	0.026	0.015	48.680	0.004	0.004	0.000	0.000	0.000	0.000
333	A	335	ARG	1	0.791	0.870	49.878	0.081	0.081	0.000	0.000	0.000	0.000
334	A	336	ASP	-1	-0.907	-0.957	50.345	-0.074	-0.074	0.000	0.000	0.000	0.000
335	A	337	LEU	0	-0.021	-0.013	53.082	0.003	0.003	0.000	0.000	0.000	0.000
336	A	338	ALA	0	0.000	0.006	55.845	0.003	0.003	0.000	0.000	0.000	0.000
337	A	339	LYS	1	0.797	0.882	56.794	0.059	0.059	0.000	0.000	0.000	0.000
338	A	340	ALA	0	-0.017	-0.011	57.724	0.002	0.002	0.000	0.000	0.000	0.000
339	A	341	ALA	0	-0.014	-0.001	59.531	0.002	0.002	0.000	0.000	0.000	0.000
340	A	342	GLY	0	0.006	0.014	61.775	0.002	0.002	0.000	0.000	0.000	0.000
341	A	343	PHE	0	-0.024	-0.006	60.491	0.002	0.002	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.011	0.001	61.108	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	345	GLY	0	-0.018	-0.017	59.650	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	346	PHE	0	-0.002	-0.012	51.790	0.000	0.000	0.000	0.000	0.000	0.000
345	A	347	LYS	1	0.852	0.917	54.809	0.059	0.059	0.000	0.000	0.000	0.000
346	A	348	ALA	0	0.034	0.037	50.698	0.001	0.001	0.000	0.000	0.000	0.000
347	A	349	THR	0	-0.002	-0.004	51.989	0.001	0.001	0.000	0.000	0.000	0.000
348	A	350	TYR	0	0.013	0.016	45.463	-0.003	-0.003	0.000	0.000	0.000	0.000
349	A	351	ILE	0	0.010	0.015	49.841	0.003	0.003	0.000	0.000	0.000	0.000
350	A	352	TYR	0	0.009	-0.019	48.117	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.011	-0.003	45.634	0.000	0.000	0.000	0.000	0.000	0.000
352	A	354	ASN	0	-0.002	-0.009	41.436	0.000	0.000	0.000	0.000	0.000	0.000
353	A	355	ALA	0	0.024	0.039	45.754	0.000	0.000	0.000	0.000	0.000	0.000
354	A	356	TRP	0	-0.040	-0.032	45.164	0.001	0.001	0.000	0.000	0.000	0.000
355	A	357	ALA	0	0.049	0.018	51.211	0.002	0.002	0.000	0.000	0.000	0.000
356	A	358	ILE	0	-0.040	-0.032	50.975	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	359	GLU	-1	-0.763	-0.835	55.254	-0.055	-0.055	0.000	0.000	0.000	0.000
358	A	360	PHE	0	-0.001	-0.006	55.102	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	361	ILE	0	-0.018	-0.012	59.803	0.002	0.002	0.000	0.000	0.000	0.000
360	A	362	LYS	1	0.801	0.905	62.822	0.043	0.043	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)