FMO DATABASE

FMODB ID: 166YZ

Calculation Name: 4LSW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LSW

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-27

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	318
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4263212.5504
FMO2-HF: Nuclear repulsion	4143036.394744
FMO2-HF: Total energy	-120176.155656
FMO2-MP2: Total energy	-120528.324179

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.
-4.014	-2.073	1.421	-0.259	-3.104	-0.003

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 : -0.001 / q_NPA : 0.005

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	LYS	1	0.848	0.928	2.290	-2.298	-0.463	1.421	-0.243	-3.014	-0.003
4	A	4	PRO	0	0.001	0.013	4.750	-0.012	0.094	0.000	-0.016	-0.090	0.000
5	A	5	GLU	-1	-0.787	-0.857	8.541	-0.111	-0.111	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.024	-0.002	11.063	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.014	0.013	13.719	0.019	0.019	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.039	-0.037	16.543	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.013	-0.022	18.369	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.016	0.004	21.714	0.010	0.010	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.001	0.029	21.249	-0.010	-0.010	0.000	0.000	0.000	0.000
12	A	12	TYR	0	0.004	-0.013	17.943	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	PRO	0	0.016	0.003	21.540	0.005	0.005	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.036	0.029	19.609	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	15	TRP	0	0.031	-0.004	18.005	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.806	-0.902	17.275	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	17	GLN	0	-0.030	-0.032	14.837	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.902	-0.952	13.946	-0.184	-0.184	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.029	-0.020	11.723	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.008	0.006	10.653	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.756	-0.864	9.989	-0.240	-0.240	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.052	-0.014	8.058	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.006	0.006	6.030	-0.359	-0.359	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.022	-0.026	5.836	-0.259	-0.259	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.038	-0.036	7.294	0.074	0.074	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.007	0.001	9.088	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	27	HIS	0	0.012	-0.004	12.511	0.026	0.026	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.809	0.865	15.499	0.104	0.104	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.027	0.010	18.200	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	PHE	0	-0.079	-0.040	19.368	0.007	0.007	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.872	-0.926	19.890	-0.077	-0.077	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.053	-0.019	22.645	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.909	-0.945	23.645	-0.038	-0.038	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.859	-0.925	26.012	-0.045	-0.045	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.977	0.978	25.147	0.066	0.066	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.002	-0.002	24.938	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.027	0.010	25.357	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	MET	0	0.013	0.026	19.308	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.010	-0.019	20.694	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	ALA	0	-0.010	-0.004	21.630	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.087	-0.045	18.817	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.045	-0.028	16.063	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.070	0.043	17.179	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.942	-0.978	18.505	-0.125	-0.125	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.827	0.902	11.538	0.140	0.140	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.063	-0.024	14.074	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.898	0.928	10.629	0.334	0.334	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.011	-0.001	14.851	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.009	-0.002	16.391	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.003	0.015	16.494	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.024	-0.017	18.563	0.012	0.012	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.811	0.885	22.247	0.079	0.079	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.019	0.012	25.274	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.828	-0.895	28.512	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.059	-0.024	25.357	0.003	0.003	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.017	0.001	26.795	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.060	0.013	24.727	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.018	0.018	26.738	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.811	0.863	28.238	0.056	0.056	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.058	0.027	28.922	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.069	-0.020	23.488	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.034	0.003	24.432	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.885	-0.941	24.711	-0.070	-0.070	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.053	-0.017	24.595	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	CYS	0	-0.073	-0.023	20.393	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.015	0.006	21.384	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ASN	0	-0.066	-0.039	17.624	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.034	0.002	18.077	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.798	-0.857	15.509	-0.247	-0.247	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.027	-0.010	16.976	0.012	0.012	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.005	0.000	19.235	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.002	-0.006	18.669	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.033	-0.017	20.734	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.021	-0.020	21.965	0.005	0.005	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.053	0.002	24.027	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.018	0.002	27.490	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.014	0.010	30.213	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	TYR	0	0.036	-0.005	28.200	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.922	-0.965	29.749	-0.063	-0.063	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.045	0.044	30.094	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.036	-0.007	26.679	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.762	-0.867	29.302	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.031	-0.006	29.759	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.042	-0.003	31.213	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.011	-0.003	29.739	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.026	-0.008	27.054	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.901	0.950	27.901	0.065	0.065	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.841	-0.893	30.158	-0.061	-0.061	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.761	0.852	25.934	0.077	0.077	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.006	0.009	25.345	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.034	0.003	22.310	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	GLN	0	0.004	-0.008	22.053	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.006	-0.015	23.033	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.034	0.023	21.303	0.000	0.000	0.000	0.000	0.000	0.000
95	A	95	ASN	0	0.001	-0.006	23.835	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.018	0.013	23.172	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.014	0.007	25.906	0.006	0.006	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.759	-0.835	28.745	-0.070	-0.070	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.004	-0.009	26.334	0.005	0.005	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.033	0.023	29.747	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.097	-0.067	32.113	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.012	0.011	35.012	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.737	-0.815	33.223	-0.060	-0.060	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.003	-0.002	35.231	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.011	0.006	37.859	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.834	-0.898	39.337	-0.042	-0.042	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.023	0.003	39.376	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.064	0.026	41.529	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.000	-0.011	43.826	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	ALA	0	-0.003	0.001	43.999	0.002	0.002	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.040	-0.010	43.709	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	MET	0	0.022	0.028	46.906	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.044	-0.023	48.407	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.009	-0.013	48.440	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	GLN	0	0.066	0.043	50.463	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	SER	0	-0.005	-0.002	52.592	0.001	0.001	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.873	0.921	54.043	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.058	0.031	54.625	0.001	0.001	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.011	0.013	50.409	0.001	0.001	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.048	0.026	47.995	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.047	0.035	51.703	0.000	0.000	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.009	-0.007	55.012	0.001	0.001	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.815	-0.871	50.203	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.023	0.004	53.416	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	TRP	0	-0.026	-0.005	55.015	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.002	-0.001	55.933	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.809	0.869	49.522	0.026	0.026	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.057	-0.052	55.604	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.024	0.017	58.196	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.828	0.893	60.839	0.018	0.018	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.045	-0.022	58.562	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.035	-0.020	62.844	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.031	-0.011	65.001	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	GLU	-1	-0.848	-0.902	65.588	-0.016	-0.016	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.019	0.020	66.096	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.027	-0.015	64.811	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.007	-0.008	56.763	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.021	0.004	62.336	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.020	0.019	62.147	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.825	0.915	58.234	0.020	0.020	0.000	0.000	0.000	0.000
141	A	141	ARG	1	0.805	0.878	58.936	0.020	0.020	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.916	0.968	58.196	0.018	0.018	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.064	0.030	52.749	0.000	0.000	0.000	0.000	0.000	0.000
144	A	144	PHE	0	0.076	0.017	55.987	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.004	0.002	56.843	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.758	0.894	57.758	0.023	0.023	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.859	0.925	57.391	0.020	0.020	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.009	0.000	52.361	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.053	0.041	52.864	0.000	0.000	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.042	-0.025	46.434	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	LEU	0	0.018	0.016	48.227	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.073	0.031	44.873	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.018	0.018	44.159	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.048	0.030	41.101	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.806	0.845	32.762	0.063	0.063	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.069	0.028	36.745	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	0.066	0.033	39.836	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	PHE	0	-0.001	-0.005	40.858	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.769	-0.852	38.342	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.009	0.012	41.812	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	ALA	0	0.019	0.014	44.447	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.858	0.902	40.334	0.041	0.041	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.719	0.828	39.224	0.044	0.044	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.016	-0.017	46.487	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.008	-0.001	49.476	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	GLY	0	-0.029	0.001	49.736	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.063	-0.034	48.590	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.891	-0.954	53.554	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	169	MET	0	-0.084	-0.026	53.127	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.025	-0.028	55.450	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	ILE	0	-0.023	0.003	50.895	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	SER	0	0.006	-0.002	53.638	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	TYR	0	-0.005	-0.012	49.534	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	SER	0	0.001	-0.001	50.395	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	ASP	-1	-0.788	-0.903	45.936	-0.038	-0.038	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.009	0.000	45.900	0.001	0.001	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.023	0.005	48.687	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.019	0.012	48.843	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.803	0.906	44.654	0.034	0.034	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.011	0.001	46.146	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	TYR	0	-0.069	-0.057	42.857	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.003	-0.002	46.550	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.017	-0.001	49.397	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.913	-0.951	52.385	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	185	TRP	0	-0.042	-0.027	46.805	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	THR	0	0.020	0.006	53.853	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	PHE	0	-0.013	-0.003	51.424	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.004	0.000	54.185	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.786	-0.882	54.284	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.852	-0.884	54.208	-0.024	-0.024	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.077	0.017	52.397	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	VAL	0	-0.005	0.011	54.309	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	THR	0	-0.086	-0.087	57.934	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	LEU	0	-0.047	-0.017	52.212	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.021	-0.016	55.957	0.000	0.000	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.819	0.890	57.161	0.020	0.020	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.818	-0.866	59.767	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.074	-0.036	55.268	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.799	-0.870	57.619	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.029	-0.027	52.567	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	LEU	0	0.035	0.020	51.334	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	PHE	0	0.024	0.002	46.060	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.003	0.003	45.333	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	THR	0	-0.017	-0.037	42.385	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.020	0.004	42.052	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	0.005	37.485	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.021	-0.004	38.231	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	SER	0	0.032	0.004	40.195	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.001	0.013	42.923	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.026	0.019	46.264	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	THR	0	0.048	-0.004	48.932	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.778	0.888	51.671	0.028	0.028	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.031	-0.030	49.110	0.000	0.000	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.011	0.021	49.145	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	VAL	0	0.003	-0.001	49.445	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.073	0.030	51.791	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	ARG	1	0.911	0.930	54.566	0.021	0.021	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.896	-0.940	57.887	-0.022	-0.022	0.000	0.000	0.000	0.000
219	A	219	VAL	0	-0.030	-0.019	53.417	0.000	0.000	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.026	-0.009	53.435	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.814	-0.891	56.815	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.056	-0.023	59.247	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.029	-0.004	54.464	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.053	0.040	58.703	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.030	0.003	60.443	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.864	-0.899	61.607	-0.018	-0.018	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.012	0.026	58.286	0.000	0.000	0.000	0.000	0.000	0.000
228	A	228	MET	0	-0.086	-0.034	52.263	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.046	0.031	50.116	0.000	0.000	0.000	0.000	0.000	0.000
230	A	230	ILE	0	-0.041	-0.024	46.115	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.035	0.010	43.765	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.023	0.003	40.364	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	SER	0	-0.082	-0.034	39.541	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.923	0.955	36.653	0.050	0.050	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.062	0.042	40.734	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	SER	0	0.051	0.027	41.841	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	ASN	0	-0.077	-0.033	43.136	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	ILE	0	-0.036	-0.028	46.235	0.001	0.001	0.000	0.000	0.000	0.000
239	A	239	ASP	-1	-0.847	-0.912	48.865	-0.027	-0.027	0.000	0.000	0.000	0.000
240	A	240	GLU	-1	-0.798	-0.924	46.334	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.794	-0.848	50.990	-0.025	-0.025	0.000	0.000	0.000	0.000
242	A	242	ALA	0	-0.037	-0.019	54.355	0.001	0.001	0.000	0.000	0.000	0.000
243	A	243	LEU	0	-0.017	-0.002	50.429	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.003	-0.003	51.348	0.001	0.001	0.000	0.000	0.000	0.000
245	A	245	ALA	0	0.019	-0.001	55.166	0.001	0.001	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.033	-0.025	57.565	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.043	-0.009	53.512	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ALA	0	0.015	0.007	58.077	0.000	0.000	0.000	0.000	0.000	0.000
249	A	249	ASP	-1	-0.867	-0.912	60.436	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.028	-0.007	61.871	0.001	0.001	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.694	0.808	60.258	0.021	0.021	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.006	0.008	54.642	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.005	0.011	59.212	0.000	0.000	0.000	0.000	0.000	0.000
254	A	254	SER	0	-0.081	-0.049	55.061	0.000	0.000	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.047	0.016	51.024	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.021	-0.012	47.974	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.006	0.008	45.528	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ASP	-1	-0.790	-0.904	38.828	-0.047	-0.047	0.000	0.000	0.000	0.000
259	A	259	VAL	0	-0.071	-0.036	40.026	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	260	PHE	0	-0.013	-0.004	41.507	0.002	0.002	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.839	-0.951	41.861	-0.042	-0.042	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.043	-0.013	41.577	0.001	0.001	0.000	0.000	0.000	0.000
263	A	263	GLU	-1	-0.843	-0.894	37.643	-0.048	-0.048	0.000	0.000	0.000	0.000
264	A	264	PRO	0	-0.018	-0.029	36.941	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	265	ASN	0	-0.084	-0.036	39.765	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	PHE	0	0.005	0.013	42.812	0.001	0.001	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.763	-0.855	45.063	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	268	PRO	0	-0.036	-0.044	48.795	0.000	0.000	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.818	0.846	50.912	0.026	0.026	0.000	0.000	0.000	0.000
270	A	270	PHE	0	-0.007	-0.013	48.402	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	ARG	1	0.869	0.942	47.260	0.028	0.028	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.916	-0.954	51.792	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.024	0.011	53.926	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.041	-0.015	55.170	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ASN	0	-0.088	-0.061	56.160	0.000	0.000	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.046	0.014	49.852	0.000	0.000	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.044	0.003	47.129	0.000	0.000	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.026	0.014	45.939	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	279	GLN	0	-0.028	-0.020	41.512	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.014	0.005	38.345	0.000	0.000	0.000	0.000	0.000	0.000
281	A	281	HIS	1	0.840	0.921	36.409	0.048	0.048	0.000	0.000	0.000	0.000
282	A	282	HIS	0	-0.097	-0.069	35.298	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	283	ALA	0	0.041	0.008	36.121	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	284	SER	0	-0.019	-0.001	31.999	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.000	0.001	31.606	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.023	-0.025	31.892	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	287	ILE	0	-0.005	-0.026	27.198	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.935	-0.956	27.131	-0.080	-0.080	0.000	0.000	0.000	0.000
289	A	289	THR	0	0.041	-0.003	27.134	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.867	0.916	26.497	0.067	0.067	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.933	0.982	22.918	0.099	0.099	0.000	0.000	0.000	0.000
292	A	292	ALA	0	0.017	0.016	22.545	-0.013	-0.013	0.000	0.000	0.000	0.000
293	A	293	MET	0	-0.051	-0.025	23.516	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	294	GLY	0	0.032	0.020	20.820	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	295	GLN	0	-0.018	-0.025	16.857	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	296	LEU	0	0.031	0.026	18.642	-0.015	-0.015	0.000	0.000	0.000	0.000
297	A	297	LEU	0	-0.030	-0.005	18.256	-0.005	-0.005	0.000	0.000	0.000	0.000
298	A	298	ARG	1	0.800	0.887	14.622	0.209	0.209	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.815	-0.883	14.742	-0.251	-0.251	0.000	0.000	0.000	0.000
300	A	300	ASN	0	-0.046	-0.036	16.648	0.000	0.000	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.023	0.015	13.539	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	302	THR	0	-0.031	-0.037	11.110	-0.054	-0.054	0.000	0.000	0.000	0.000
303	A	303	ALA	0	-0.029	-0.016	12.744	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	304	HIS	0	0.019	-0.008	14.589	0.018	0.018	0.000	0.000	0.000	0.000
305	A	305	PHE	0	-0.032	-0.023	10.045	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	306	ALA	0	-0.051	-0.008	11.003	-0.037	-0.037	0.000	0.000	0.000	0.000
307	A	307	GLY	0	-0.023	-0.005	12.355	0.045	0.045	0.000	0.000	0.000	0.000
308	A	308	SER	0	-0.078	-0.036	15.069	0.038	0.038	0.000	0.000	0.000	0.000
309	A	309	PRO	0	-0.035	-0.033	17.736	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	310	LEU	0	0.034	0.026	18.930	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	311	LEU	0	-0.022	-0.004	19.343	0.013	0.013	0.000	0.000	0.000	0.000
312	A	312	THR	0	-0.048	-0.044	22.925	0.009	0.009	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.006	0.012	24.621	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	314	VAL	0	-0.063	-0.037	25.788	0.007	0.007	0.000	0.000	0.000	0.000
315	A	315	VAL	0	-0.095	-0.045	27.173	0.008	0.008	0.000	0.000	0.000	0.000
316	A	316	LEU	0	0.021	0.014	26.351	-0.007	-0.007	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.845	-0.904	22.308	-0.115	-0.115	0.000	0.000	0.000	0.000
318	A	318	HIS	0	-0.009	0.001	26.302	0.008	0.008	0.000	0.000	0.000	0.000

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