FMO DATABASE

FMODB ID: JQQQ9

Calculation Name: 4F1R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4F1R

Chain ID: A

ChEMBL ID:

UniProt ID: Q51380

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	259
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3763938.852912
FMO2-HF: Nuclear repulsion	3659142.651457
FMO2-HF: Total energy	-104796.201454
FMO2-MP2: Total energy	-105102.285144

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-16.85	-13.902	37.661	-13.29	-27.318	-0.084

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.064 / q_NPA : -0.023

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.007	0.000	2.754	-1.186	0.409	3.314	-1.477	-3.433	0.002
4	A	4	ILE	0	-0.009	0.003	5.135	-0.250	-0.215	-0.001	-0.006	-0.028	0.000
5	A	5	SER	0	0.018	0.014	8.785	0.199	0.199	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.018	-0.024	11.660	-0.080	-0.080	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.079	0.039	15.179	0.015	0.015	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.001	0.001	17.672	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.009	-0.005	20.241	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.032	0.019	23.159	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.026	-0.028	18.872	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	12	GLN	0	0.020	0.009	22.331	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.017	0.009	25.466	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.013	-0.003	21.173	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.004	-0.012	22.046	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.879	-0.924	22.966	0.072	0.072	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.851	0.946	24.269	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.007	0.002	22.821	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.008	-0.008	16.417	0.003	0.003	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.050	0.016	17.026	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.001	0.008	17.319	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	TRP	0	0.011	0.006	13.444	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.012	-0.010	12.183	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.002	0.013	12.736	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.050	-0.019	13.635	0.017	0.017	0.000	0.000	0.000	0.000
26	A	26	GLN	0	-0.058	-0.039	10.934	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.086	-0.051	7.089	0.182	0.182	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.070	0.043	6.003	0.071	0.071	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.846	-0.899	2.383	-3.842	-1.319	3.733	-3.032	-3.224	-0.031
30	A	30	VAL	0	-0.008	-0.016	4.445	0.364	0.618	0.000	-0.022	-0.231	0.000
31	A	31	ILE	0	0.003	0.006	6.070	-0.215	-0.215	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.077	-0.034	9.199	0.091	0.091	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.044	0.029	11.569	-0.072	-0.072	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.020	-0.027	13.563	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.788	-0.919	17.964	0.108	0.108	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.017	-0.014	19.388	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.903	0.970	21.913	-0.113	-0.113	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.003	0.010	23.630	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.014	-0.001	24.851	0.009	0.009	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.013	-0.007	24.590	0.007	0.007	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.028	-0.008	25.612	0.000	0.000	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.839	-0.927	26.587	0.097	0.097	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.064	-0.058	19.921	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.939	-0.947	22.633	0.135	0.135	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.893	-0.951	24.731	0.093	0.093	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.066	-0.031	23.630	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.055	-0.028	22.997	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.038	0.014	20.257	0.007	0.007	0.000	0.000	0.000	0.000
49	A	49	GLN	0	-0.001	0.021	18.197	0.027	0.027	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.010	0.004	13.328	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.885	-0.943	15.970	0.154	0.154	0.000	0.000	0.000	0.000
52	A	52	GLY	0	-0.053	-0.034	13.662	0.015	0.015	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.141	-0.102	8.374	0.025	0.025	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.017	-0.002	12.143	-0.043	-0.043	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.026	0.009	13.273	0.066	0.066	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.005	0.000	12.885	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.036	0.000	16.417	0.030	0.030	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.054	-0.012	18.811	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.805	-0.909	20.908	0.134	0.134	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.061	-0.018	24.196	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.897	-0.965	26.670	0.075	0.075	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.058	-0.019	30.176	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.087	0.036	27.763	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.890	-0.952	27.098	0.089	0.089	0.000	0.000	0.000	0.000
65	A	65	GLN	0	-0.080	-0.052	28.525	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.037	-0.027	24.448	0.000	0.000	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.024	0.050	22.213	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.081	-0.036	16.711	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.010	-0.001	16.336	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.032	-0.019	9.642	0.050	0.050	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.008	-0.015	10.958	-0.046	-0.046	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.048	-0.065	8.263	0.267	0.267	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.926	0.983	6.124	-0.660	-0.660	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.019	-0.001	6.816	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.011	0.024	9.205	0.100	0.100	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.021	0.002	10.275	-0.044	-0.044	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.878	0.945	10.469	-0.047	-0.047	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.001	-0.002	12.939	-0.029	-0.029	0.000	0.000	0.000	0.000
79	A	79	VAL	0	0.020	0.013	13.142	0.061	0.061	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.009	0.010	15.075	-0.042	-0.042	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.010	-0.008	16.332	0.037	0.037	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.031	0.030	18.868	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.099	-0.059	17.577	0.010	0.010	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.030	-0.006	20.927	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.032	-0.026	22.282	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.885	-0.936	25.957	0.071	0.071	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.008	-0.010	26.826	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.005	-0.002	21.977	0.007	0.007	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.782	-0.909	23.615	0.129	0.129	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.944	0.997	25.084	-0.068	-0.068	0.000	0.000	0.000	0.000
91	A	91	TYR	0	-0.035	-0.034	25.688	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.112	0.061	22.636	0.005	0.005	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.793	0.897	20.718	-0.100	-0.100	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.020	-0.031	13.981	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.028	0.015	14.715	-0.026	-0.026	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.028	-0.010	11.356	0.073	0.073	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.018	0.023	9.671	-0.079	-0.079	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.829	-0.921	8.951	0.363	0.363	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.018	-0.010	5.784	0.047	0.047	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.905	-0.964	7.325	-0.387	-0.387	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.874	0.941	6.575	0.388	0.388	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.019	0.025	2.842	-0.328	0.068	0.089	-0.091	-0.393	0.000
103	A	103	SER	0	-0.022	-0.010	6.209	0.061	0.061	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.012	0.001	3.223	-0.423	0.091	0.264	-0.133	-0.646	0.000
105	A	105	ALA	0	0.014	0.009	7.460	-0.147	-0.147	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.021	-0.003	11.020	0.072	0.072	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.018	0.003	13.259	-0.055	-0.055	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.006	0.004	16.284	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.002	0.003	19.548	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.006	0.014	22.579	0.000	0.000	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.056	0.013	26.033	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.006	-0.006	27.094	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	113	GLN	0	-0.046	-0.027	28.115	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.010	0.007	32.025	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.041	0.027	34.802	0.000	0.000	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.865	-0.934	35.627	0.036	0.036	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.936	-0.964	36.228	0.045	0.045	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.043	-0.027	31.907	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.027	0.010	31.129	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.021	-0.010	31.923	0.001	0.001	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.039	0.025	29.359	0.008	0.008	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.764	0.859	26.129	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	123	PHE	0	0.030	-0.006	27.556	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.924	0.975	28.833	-0.055	-0.055	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.008	-0.008	21.133	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	MET	0	-0.057	-0.009	24.278	0.003	0.003	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.864	-0.930	24.684	0.047	0.047	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.867	-0.937	25.443	0.062	0.062	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.017	-0.020	16.198	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	THR	0	0.024	0.011	21.004	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	HIS	0	-0.014	-0.004	22.869	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	TYR	0	0.014	0.009	15.515	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.017	0.007	16.251	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.033	-0.011	19.166	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.914	0.950	21.928	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.064	-0.027	16.174	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	137	ARG	1	1.000	1.021	16.765	0.006	0.006	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.891	0.940	17.510	0.009	0.009	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.925	0.968	14.623	-0.037	-0.037	0.000	0.000	0.000	0.000
140	A	140	ARG	1	0.942	0.963	14.791	0.114	0.114	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.806	0.910	8.966	-0.099	-0.099	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.801	-0.855	6.944	-0.161	-0.161	0.000	0.000	0.000	0.000
143	A	143	TYR	0	0.010	-0.018	8.142	0.026	0.026	0.000	0.000	0.000	0.000
144	A	144	ILE	0	0.016	0.012	3.981	-0.321	-0.040	0.008	-0.056	-0.234	0.000
145	A	145	TYR	0	0.003	-0.017	7.923	0.123	0.123	0.000	0.000	0.000	0.000
146	A	146	CYS	0	-0.052	-0.027	9.057	0.012	0.012	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.035	0.026	11.487	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	148	SER	0	-0.007	0.021	15.200	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.000	-0.018	17.517	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	150	TYR	0	-0.002	-0.001	20.496	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.010	0.030	22.506	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.016	0.006	22.382	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.029	-0.016	21.838	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.003	-0.027	22.970	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.930	0.960	26.215	0.013	0.013	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.049	-0.013	22.711	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	ASP	-1	-0.787	-0.865	22.236	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.010	-0.002	24.637	0.009	0.009	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.862	0.966	27.653	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.027	-0.018	30.162	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	TRP	0	0.083	0.026	31.082	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.905	0.952	32.646	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.882	-0.941	35.957	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	CYS	0	-0.008	-0.001	31.562	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLN	0	-0.054	-0.032	32.878	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLN	0	-0.017	-0.006	34.633	0.000	0.000	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.014	0.005	33.101	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.015	0.003	31.059	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.041	0.022	27.140	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	PHE	0	-0.040	-0.027	27.039	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.010	0.022	29.490	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.009	-0.014	30.433	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.040	0.009	31.002	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.698	-0.829	27.064	0.052	0.052	0.000	0.000	0.000	0.000
175	A	175	ARG	1	0.878	0.944	26.211	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.045	0.018	26.391	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	TRP	0	0.006	0.009	20.836	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.015	-0.009	20.203	0.002	0.002	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.909	-0.934	22.229	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	GLU	-1	-0.905	-0.950	23.931	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.052	-0.033	18.119	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	PHE	0	-0.039	-0.039	15.877	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.009	0.020	19.732	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	184	ASN	0	-0.096	-0.051	22.091	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.074	-0.030	19.794	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.033	-0.019	18.779	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	187	TYR	0	-0.058	-0.024	13.578	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.001	-0.005	12.979	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.782	-0.872	13.700	0.085	0.085	0.000	0.000	0.000	0.000
190	A	190	ALA	0	0.051	0.010	10.151	-0.048	-0.048	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.022	0.002	12.039	-0.086	-0.086	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.812	0.882	13.958	0.013	0.013	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.966	-0.975	12.651	-0.186	-0.186	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.077	-0.021	11.263	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.019	-0.013	14.618	0.015	0.015	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.945	0.953	17.580	0.119	0.119	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.936	-0.952	20.067	-0.081	-0.081	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.012	-0.003	21.895	0.004	0.004	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.898	-0.966	23.640	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	200	GLN	0	0.017	0.035	17.324	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	PHE	0	-0.050	-0.029	21.371	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.023	-0.047	18.688	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	TRP	0	0.051	0.035	20.457	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	TRP	0	-0.016	-0.026	21.650	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.010	0.004	27.001	0.005	0.005	0.000	0.000	0.000	0.000
206	A	206	ASP	-1	-0.892	-0.915	29.865	0.047	0.047	0.000	0.000	0.000	0.000
207	A	207	SER	0	-0.021	-0.027	30.752	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.910	-0.958	32.375	0.027	0.027	0.000	0.000	0.000	0.000
209	A	209	GLN	0	-0.025	-0.028	34.629	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.002	-0.002	30.890	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.822	-0.912	27.980	0.029	0.029	0.000	0.000	0.000	0.000
212	A	212	MET	0	-0.027	-0.017	30.334	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.023	-0.016	32.954	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.013	0.007	25.848	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	LEU	0	-0.008	-0.002	29.182	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.002	-0.003	26.335	0.005	0.005	0.000	0.000	0.000	0.000
217	A	217	TRP	0	0.036	-0.001	25.342	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.799	0.875	16.345	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.017	0.013	20.972	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.792	-0.863	16.018	0.161	0.161	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.042	-0.039	14.688	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	222	GLN	0	0.040	0.014	7.536	0.260	0.260	0.000	0.000	0.000	0.000
223	A	223	VAL	0	0.006	0.011	11.262	-0.074	-0.074	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.019	-0.001	7.786	0.090	0.090	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.024	-0.017	9.776	-0.032	-0.032	0.000	0.000	0.000	0.000
226	A	226	PRO	0	0.031	0.001	10.854	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	227	GLY	0	-0.043	-0.013	11.256	-0.037	-0.037	0.000	0.000	0.000	0.000
228	A	228	LEU	0	0.031	0.002	5.501	-0.124	-0.124	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.955	0.987	8.812	0.093	0.093	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.892	0.941	11.290	0.278	0.278	0.000	0.000	0.000	0.000
231	A	231	PHE	0	-0.014	0.006	6.224	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	VAL	0	-0.027	0.009	6.589	-0.524	-0.524	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.946	0.999	5.798	0.845	0.845	0.000	0.000	0.000	0.000
234	A	234	ASN	0	-0.028	-0.042	7.727	0.260	0.260	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.026	0.018	9.102	-0.065	-0.065	0.000	0.000	0.000	0.000
236	A	236	LYS	1	0.915	0.960	11.349	0.154	0.154	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.024	0.016	14.007	0.021	0.021	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.050	-0.001	15.631	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.938	0.963	18.628	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.013	0.018	21.365	0.013	0.013	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.002	-0.007	18.635	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.894	0.943	19.787	-0.049	-0.049	0.000	0.000	0.000	0.000
243	A	243	PHE	0	-0.042	-0.019	17.881	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	SER	0	0.000	-0.011	20.908	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	GLN	0	-0.063	-0.022	23.535	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	246	HIS	0	-0.019	-0.022	19.535	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.054	-0.020	18.523	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	PRO	0	0.000	-0.002	14.183	0.015	0.015	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.035	-0.003	11.628	-0.038	-0.038	0.000	0.000	0.000	0.000
250	A	250	ILE	0	-0.034	-0.026	9.104	0.066	0.066	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.004	-0.007	6.942	-0.031	-0.031	0.000	0.000	0.000	0.000
252	A	252	ASP	-1	-0.893	-0.930	4.776	-1.404	-1.227	-0.001	-0.040	-0.136	0.000
253	A	253	TYR	0	0.023	-0.040	2.181	0.020	2.184	1.212	-0.971	-2.406	0.001
254	A	254	ASP	-1	-0.906	-0.958	2.251	-8.574	-7.411	2.090	-1.501	-1.751	-0.019
255	A	255	TRP	0	-0.025	-0.021	2.024	1.006	-0.573	8.321	-1.945	-4.796	-0.002
256	A	256	GLN	0	0.023	0.010	2.163	-5.513	-6.374	7.626	-2.884	-3.881	-0.032
257	A	257	LEU	0	-0.009	-0.004	1.913	0.291	-2.676	10.886	-2.140	-5.778	-0.003
258	A	258	SER	0	0.028	0.005	2.975	1.376	0.629	0.120	1.008	-0.381	0.000
259	A	259	ILE	0	0.029	0.026	6.501	0.151	0.151	0.000	0.000	0.000	0.000

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