FMO DATABASE

FMODB ID: K9NZ3

Calculation Name: 1YO6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YO6

Chain ID: A

ChEMBL ID:

UniProt ID: P90780

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	237
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2840880.502524
FMO2-HF: Nuclear repulsion	2751907.534575
FMO2-HF: Total energy	-88972.96795
FMO2-MP2: Total energy	-89233.738643

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.
-2.875	1.931	1.205	-1.928	-4.083	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 : 0.048 / q_NPA : 0.052

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	PRO	0	-0.021	-0.007	3.762	-0.310	2.632	0.205	-1.114	-2.032	0.006
4	A	4	GLY	0	0.013	-0.002	6.303	0.465	0.465	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.012	-0.011	7.214	-0.260	-0.260	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.016	-0.003	10.422	-0.091	-0.091	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.002	0.008	12.904	0.017	0.017	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.001	0.005	16.212	-0.040	-0.040	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.046	0.017	18.563	0.010	0.010	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.005	0.006	22.151	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.012	-0.007	21.241	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	12	ASN	0	0.024	-0.003	23.217	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.967	0.978	26.304	0.087	0.087	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.005	0.005	26.023	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.044	0.017	20.661	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.088	0.036	20.687	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.023	0.007	20.299	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.068	0.029	20.464	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.018	-0.010	15.824	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.025	0.012	15.918	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.024	-0.022	16.000	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.059	-0.024	13.686	-0.026	-0.026	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.001	-0.010	11.742	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.003	0.001	11.092	0.023	0.023	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.782	0.887	12.588	0.292	0.292	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.743	-0.834	6.027	-0.787	-0.787	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.832	0.899	7.254	0.291	0.291	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.019	2.335	-1.368	-0.452	0.777	-0.526	-1.168	-0.003
29	A	29	ILE	0	-0.064	0.000	4.422	0.511	0.655	-0.001	-0.006	-0.136	0.000
30	A	30	ARG	1	0.890	0.939	6.600	-1.611	-1.611	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.010	0.007	9.244	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.001	-0.002	11.188	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.018	0.017	13.943	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.007	0.011	17.324	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.013	0.008	20.015	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.010	0.002	23.730	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.938	0.977	27.232	0.039	0.039	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.778	-0.872	30.671	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.044	0.006	26.850	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.901	-0.933	29.318	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.841	0.882	31.960	0.021	0.021	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.002	0.018	26.917	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.021	-0.022	27.362	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.848	-0.925	25.460	-0.087	-0.087	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.007	0.015	21.357	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.866	0.927	22.800	0.019	0.019	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.069	-0.036	24.557	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ILE	0	0.043	0.024	18.310	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.818	0.896	19.981	0.039	0.039	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.781	-0.871	13.414	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.043	0.023	16.285	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.744	0.859	8.681	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.036	-0.009	14.558	0.016	0.016	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.013	0.007	15.978	-0.011	-0.011	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.007	-0.005	19.159	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.009	0.000	21.808	0.004	0.004	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.039	-0.024	24.602	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.013	-0.020	24.646	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.010	-0.003	28.227	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	VAL	0	0.014	-0.013	26.474	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.040	0.030	29.128	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	CYM	-1	-0.823	-0.802	31.752	-0.007	-0.007	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.772	-0.902	31.311	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.854	0.899	31.326	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.013	-0.049	29.745	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.026	-0.014	26.280	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.787	-0.875	26.840	0.013	0.013	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.051	-0.027	27.665	0.010	0.010	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.005	-0.010	20.551	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.015	0.001	22.871	0.010	0.010	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.029	-0.025	22.768	0.014	0.014	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.944	0.978	23.377	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.007	-0.006	18.469	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.021	0.006	18.369	0.028	0.028	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.985	-0.993	19.610	0.128	0.128	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.005	0.000	16.436	0.019	0.019	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.063	-0.029	14.194	0.035	0.035	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.033	0.023	15.195	0.049	0.049	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.057	-0.046	14.657	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.814	-0.878	11.307	0.603	0.603	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.015	0.016	12.485	0.015	0.015	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.056	-0.028	13.210	0.058	0.058	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.018	0.025	7.870	0.080	0.080	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.020	-0.008	9.625	-0.176	-0.176	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.005	0.016	11.604	0.043	0.043	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.022	-0.013	15.156	-0.050	-0.050	0.000	0.000	0.000	0.000
87	A	87	ASN	0	0.021	-0.005	16.874	0.037	0.037	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.022	-0.038	20.608	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.069	-0.021	22.316	0.005	0.005	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.051	0.019	25.469	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.050	-0.023	28.480	0.003	0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.001	0.003	31.862	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.008	-0.005	33.978	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.009	-0.007	37.575	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.002	-0.018	40.174	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.002	-0.018	40.589	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.006	-0.020	42.923	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.006	0.016	45.585	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.024	0.001	45.130	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.847	-0.926	47.535	-0.029	-0.029	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.007	-0.010	48.302	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.043	0.035	45.719	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.985	0.976	44.558	0.027	0.027	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.027	0.025	43.142	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.049	0.026	41.025	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.021	-0.012	39.705	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.022	-0.011	38.589	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.875	-0.939	36.828	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.028	-0.028	33.143	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.001	-0.013	33.724	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.863	-0.912	32.941	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.018	-0.003	30.861	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.051	-0.036	28.962	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.043	-0.021	28.312	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.003	-0.009	28.758	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.049	0.015	28.945	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.018	0.000	23.606	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.004	0.016	24.409	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.028	0.009	25.601	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.039	-0.017	21.936	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.005	-0.022	20.168	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.013	-0.021	21.605	0.010	0.010	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.800	0.883	23.873	0.013	0.013	0.000	0.000	0.000	0.000
124	A	124	LEU	0	0.006	0.008	18.879	0.014	0.014	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.010	0.018	18.782	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.008	-0.006	18.806	0.006	0.006	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.010	0.008	16.659	0.017	0.017	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.006	0.015	13.789	0.037	0.037	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.835	0.896	14.039	0.008	0.008	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.034	-0.013	15.412	0.019	0.019	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.030	0.031	10.456	0.027	0.027	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.016	0.004	10.822	0.025	0.025	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.075	-0.045	12.089	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.828	0.921	10.403	-0.307	-0.307	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.906	-0.955	6.054	-0.219	-0.219	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.022	-0.006	9.961	-0.047	-0.047	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.019	0.011	11.997	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.873	-0.925	13.861	-0.145	-0.145	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.060	-0.046	9.396	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.004	0.026	10.568	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.033	0.002	5.480	0.034	0.034	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.005	-0.015	6.494	0.215	0.215	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.008	-0.001	2.770	-0.823	-0.155	0.225	-0.276	-0.618	0.000
144	A	144	ARG	1	0.809	0.919	4.733	0.763	0.899	-0.001	-0.006	-0.129	0.000
145	A	145	ALA	0	0.042	0.005	7.221	0.228	0.228	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.023	0.000	10.551	-0.085	-0.085	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.004	-0.001	12.422	0.059	0.059	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.014	0.002	12.340	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.019	-0.012	16.658	0.043	0.043	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.025	0.005	19.009	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.016	-0.027	21.877	0.029	0.029	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.020	-0.015	24.736	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.069	0.025	26.990	0.003	0.003	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.060	-0.024	28.201	0.007	0.007	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.037	0.009	29.770	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.076	-0.058	28.347	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.003	-0.023	30.063	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.016	0.002	31.411	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.827	-0.876	30.058	-0.112	-0.112	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.048	-0.014	33.077	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.001	-0.011	35.789	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.008	0.007	36.800	0.002	0.002	0.000	0.000	0.000	0.000
163	A	163	GLY	0	-0.002	0.017	39.026	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.014	-0.017	39.180	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.000	0.011	41.525	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.017	0.011	42.278	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.046	0.014	39.027	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.023	0.027	40.682	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.035	0.001	35.958	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.012	0.013	36.676	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.038	0.016	37.315	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.008	0.014	29.151	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.832	0.910	32.668	0.072	0.072	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.003	0.003	32.721	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.018	-0.001	32.195	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.890	0.939	25.821	0.112	0.112	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.037	0.019	28.236	-0.008	-0.008	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.017	0.000	29.659	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.012	0.008	24.836	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.001	0.030	24.940	-0.021	-0.021	0.000	0.000	0.000	0.000
181	A	181	MET	0	0.019	0.014	25.462	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.016	0.010	23.027	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.050	0.024	22.057	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.846	0.911	22.065	0.119	0.119	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.019	-0.020	24.255	0.002	0.002	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.036	0.021	20.005	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.006	0.011	19.635	0.000	0.000	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.086	-0.045	20.632	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.875	-0.946	23.206	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.049	-0.022	18.521	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.859	0.938	18.402	0.128	0.128	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.864	-0.938	18.257	-0.055	-0.055	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.822	-0.887	17.706	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.036	-0.033	13.449	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.002	0.015	12.917	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.031	-0.009	10.792	0.003	0.003	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.011	0.008	13.908	0.018	0.018	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.024	0.001	14.597	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.007	-0.001	17.507	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.047	0.004	14.637	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.100	-0.012	20.083	0.030	0.030	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.008	0.009	21.701	-0.021	-0.021	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.017	0.007	22.683	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	TRP	0	0.007	0.007	25.206	0.002	0.002	0.000	0.000	0.000	0.000
205	A	218	VAL	0	0.042	0.008	24.442	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.781	-0.885	19.120	-0.235	-0.235	0.000	0.000	0.000	0.000
207	A	220	GLN	0	0.016	0.013	19.280	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	221	SER	0	0.040	0.012	19.197	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	222	THR	0	-0.042	-0.027	17.653	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	223	ALA	0	0.049	0.029	15.008	-0.055	-0.055	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.822	-0.898	14.210	-0.321	-0.321	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.026	-0.002	14.653	-0.047	-0.047	0.000	0.000	0.000	0.000
213	A	226	ILE	0	0.025	0.013	10.193	-0.060	-0.060	0.000	0.000	0.000	0.000
214	A	227	SER	0	-0.001	0.007	10.073	-0.195	-0.195	0.000	0.000	0.000	0.000
215	A	228	SER	0	-0.058	-0.056	10.254	-0.114	-0.114	0.000	0.000	0.000	0.000
216	A	229	PHE	0	0.040	0.007	10.232	0.037	0.037	0.000	0.000	0.000	0.000
217	A	230	ASN	0	-0.005	-0.004	5.956	-0.221	-0.221	0.000	0.000	0.000	0.000
218	A	231	LYS	1	0.838	0.926	6.786	0.501	0.501	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.077	-0.020	8.963	0.223	0.223	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.738	-0.852	8.798	-0.588	-0.588	0.000	0.000	0.000	0.000
221	A	234	ASN	0	0.030	0.000	11.010	0.001	0.001	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.072	-0.042	14.235	0.045	0.045	0.000	0.000	0.000	0.000
223	A	236	HIS	0	0.006	0.007	12.797	0.031	0.031	0.000	0.000	0.000	0.000
224	A	237	ASN	0	0.068	0.031	15.621	0.016	0.016	0.000	0.000	0.000	0.000
225	A	238	GLY	0	0.037	0.021	16.976	0.030	0.030	0.000	0.000	0.000	0.000
226	A	239	ARG	1	0.798	0.892	18.005	0.251	0.251	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.012	-0.002	19.953	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	241	PHE	0	0.005	0.008	17.503	0.008	0.008	0.000	0.000	0.000	0.000
229	A	242	MET	0	0.012	0.024	20.557	0.017	0.017	0.000	0.000	0.000	0.000
230	A	243	ARG	1	0.837	0.895	18.176	0.190	0.190	0.000	0.000	0.000	0.000
231	A	244	ASN	0	-0.014	0.006	16.895	-0.041	-0.041	0.000	0.000	0.000	0.000
232	A	245	LEU	0	0.032	0.014	13.612	0.011	0.011	0.000	0.000	0.000	0.000
233	A	246	LYS	1	0.905	0.940	17.927	0.186	0.186	0.000	0.000	0.000	0.000
234	A	247	PRO	0	0.004	0.002	21.185	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	248	TYR	0	-0.011	-0.008	22.405	0.016	0.016	0.000	0.000	0.000	0.000
236	A	249	GLU	-1	-0.898	-0.942	25.414	-0.108	-0.108	0.000	0.000	0.000	0.000
237	A	250	PHE	0	-0.038	-0.010	23.447	0.015	0.015	0.000	0.000	0.000	0.000

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