FMO DATABASE

FMODB ID: QYQ4Y

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	OptHSide
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	-2837186.819015
FMO2-HF: Nuclear repulsion	2748214.773496
FMO2-HF: Total energy	-88972.045519
FMO2-MP2: Total energy	-89232.961963

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.
-2.531	2.481	0.755	-1.916	-3.85	0.005

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 : 0.031 / q_NPA : 0.034

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	-0.001	0.006	3.688	-0.049	3.376	0.483	-1.490	-2.418	0.006
4	A	4	GLY	0	0.016	-0.003	6.014	0.215	0.215	0.000	0.000	0.000	0.000
5	A	5	SER	0	0.030	0.020	7.380	-0.248	-0.248	0.000	0.000	0.000	0.000
6	A	6	VAL	0	0.021	0.009	10.478	-0.100	-0.100	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.010	0.024	12.906	0.032	0.032	0.000	0.000	0.000	0.000
8	A	8	VAL	0	-0.014	-0.014	16.336	-0.046	-0.046	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.046	0.026	18.648	0.015	0.015	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.013	0.016	22.222	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.030	0.005	21.450	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.003	-0.006	23.388	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	ARG	1	1.001	0.989	26.153	0.106	0.106	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.014	-0.001	25.869	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.038	0.001	20.822	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.091	0.040	20.870	-0.023	-0.023	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.036	0.007	20.602	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.025	0.007	20.676	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.003	-0.015	15.914	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.053	0.039	15.910	-0.035	-0.035	0.000	0.000	0.000	0.000
21	A	21	GLN	0	0.005	-0.002	16.221	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.081	-0.042	14.134	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.008	-0.002	11.880	-0.065	-0.065	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.014	-0.001	11.585	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	LYS	1	0.788	0.893	12.521	0.320	0.320	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.776	-0.847	6.265	-1.161	-1.161	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.949	0.951	8.623	0.277	0.277	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.041	-0.005	2.867	-0.371	0.114	0.078	-0.087	-0.477	0.000
29	A	29	ILE	0	-0.059	0.007	4.779	0.425	0.555	-0.001	-0.004	-0.124	0.000
30	A	30	ARG	1	0.877	0.930	6.895	-1.323	-1.323	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.012	-0.004	9.160	-0.087	-0.087	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.002	-0.003	11.693	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.009	0.005	14.350	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.013	0.017	17.702	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.025	0.003	20.420	0.011	0.011	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.006	-0.010	23.947	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.965	1.000	27.412	0.055	0.055	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.820	-0.904	30.632	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	VAL	0	0.063	0.018	27.311	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.920	-0.961	29.702	-0.026	-0.026	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.893	0.922	32.192	0.033	0.033	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.017	0.011	27.264	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.011	-0.022	27.849	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.876	-0.938	26.110	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.015	0.000	22.070	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.875	0.941	23.155	0.031	0.031	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.101	-0.037	24.396	0.004	0.004	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.007	-0.001	18.770	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.846	0.910	20.530	0.046	0.046	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.813	-0.906	14.053	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.068	0.038	15.877	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.732	0.859	9.229	0.022	0.022	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.036	-0.011	14.910	0.007	0.007	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.015	0.008	16.248	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.004	-0.016	19.669	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.008	0.004	21.775	0.006	0.006	0.000	0.000	0.000	0.000
57	A	57	PRO	0	-0.036	-0.022	24.535	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.011	-0.021	24.312	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.028	-0.010	28.026	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.006	-0.025	26.588	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.089	0.044	29.203	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	62	CYM	-1	-0.866	-0.831	32.070	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.762	-0.915	31.397	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.876	0.922	31.425	0.014	0.014	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.020	-0.046	29.470	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.015	-0.007	26.291	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.809	-0.885	26.566	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	68	THR	0	-0.044	-0.031	27.416	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.004	-0.007	20.520	0.008	0.008	0.000	0.000	0.000	0.000
70	A	70	VAL	0	0.020	0.002	22.504	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	SER	0	-0.008	-0.009	22.514	0.013	0.013	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.930	0.976	23.202	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	VAL	0	0.018	0.001	18.451	0.014	0.014	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.011	0.006	18.382	0.025	0.025	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-1.015	-1.012	19.450	0.115	0.115	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.027	-0.006	16.143	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.076	-0.035	13.916	0.033	0.033	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.073	0.050	14.716	0.054	0.054	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.045	-0.044	15.566	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.825	-0.888	10.978	0.570	0.570	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.010	0.006	12.110	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.067	-0.050	12.800	0.060	0.060	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.016	0.015	8.052	0.075	0.075	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.009	0.003	9.550	-0.150	-0.150	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.012	0.026	11.618	0.064	0.064	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.001	0.001	15.147	-0.039	-0.039	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.021	-0.028	16.821	0.042	0.042	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.035	-0.041	20.549	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.068	-0.023	22.296	0.008	0.008	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.055	0.026	25.488	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	91	VAL	0	-0.058	-0.030	28.472	0.002	0.002	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.008	-0.004	31.838	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	LEU	0	-0.003	0.003	34.124	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.000	-0.001	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	TYR	0	0.017	-0.019	40.422	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.034	0.001	40.774	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.021	-0.019	43.070	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.031	-0.003	45.668	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.036	-0.001	45.278	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.850	-0.925	47.717	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	101	PRO	0	-0.009	-0.012	48.168	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.035	0.013	45.942	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.975	0.976	44.539	0.036	0.036	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.028	0.016	43.110	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.063	0.038	41.055	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.026	-0.012	39.741	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	107	ALA	0	-0.026	-0.030	38.468	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.885	-0.931	36.828	-0.056	-0.056	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.027	-0.020	33.217	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.004	-0.012	33.575	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.871	-0.918	32.715	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.016	0.013	30.701	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ASN	0	-0.040	-0.028	29.012	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	THR	0	-0.046	-0.035	28.372	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	115	THR	0	0.036	0.015	28.505	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	116	SER	0	0.067	0.019	28.873	0.003	0.003	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.035	-0.008	23.442	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	VAL	0	-0.032	-0.006	24.268	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.036	0.014	25.527	0.003	0.003	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.042	-0.018	21.931	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.005	-0.024	19.824	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.010	-0.011	21.349	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.821	0.901	23.555	0.036	0.036	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.014	-0.006	18.648	0.015	0.015	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.026	0.029	18.389	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.024	-0.002	18.460	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.014	-0.006	16.699	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.027	0.030	13.353	0.030	0.030	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.827	0.892	13.940	0.040	0.040	0.000	0.000	0.000	0.000
130	A	130	ASN	0	-0.059	-0.028	15.257	0.014	0.014	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.031	0.031	10.208	0.035	0.035	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.001	-0.003	10.349	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.050	-0.028	11.710	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.836	0.945	10.290	-0.260	-0.260	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.923	-0.988	6.129	-0.464	-0.464	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.033	-0.005	9.842	-0.063	-0.063	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.020	0.008	11.302	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.918	-0.952	13.452	-0.163	-0.163	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.066	-0.040	9.590	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	LEU	0	0.002	0.002	10.215	-0.049	-0.049	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.075	0.025	5.575	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.009	-0.018	6.961	0.195	0.195	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.035	-0.012	2.727	-0.928	-0.122	0.196	-0.331	-0.671	-0.001
144	A	144	ARG	1	0.805	0.929	4.797	0.818	0.984	-0.001	-0.004	-0.160	0.000
145	A	145	ALA	0	0.053	-0.006	6.866	0.273	0.273	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.034	-0.004	10.229	-0.081	-0.081	0.000	0.000	0.000	0.000
147	A	147	VAL	0	-0.007	0.001	12.189	0.055	0.055	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.031	-0.023	12.419	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	149	THR	0	0.002	0.013	16.578	0.041	0.041	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.017	0.000	18.543	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	151	SER	0	-0.014	-0.034	21.653	0.033	0.033	0.000	0.000	0.000	0.000
152	A	152	SER	0	0.037	-0.017	24.523	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.068	0.029	26.844	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.089	-0.038	28.091	0.008	0.008	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.003	-0.015	29.264	0.009	0.009	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.093	-0.079	28.742	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	ILE	0	0.004	-0.030	30.350	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.024	0.004	31.505	0.007	0.007	0.000	0.000	0.000	0.000
159	A	159	ASP	-1	-0.834	-0.871	29.948	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.066	-0.037	33.376	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.031	0.016	35.895	0.005	0.005	0.000	0.000	0.000	0.000
162	A	162	SER	0	-0.008	-0.004	36.876	0.003	0.003	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.016	0.025	38.972	0.004	0.004	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.001	-0.016	39.290	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	ALA	0	-0.022	-0.001	41.379	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.023	0.010	42.374	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	PHE	0	0.042	0.020	38.838	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	PRO	0	0.038	0.040	40.369	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.031	0.001	35.862	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.009	0.011	36.733	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.028	0.012	37.382	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	TYR	0	0.030	0.019	29.329	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.869	0.936	32.891	0.084	0.084	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.002	0.000	32.915	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.034	-0.018	32.159	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.900	0.936	25.854	0.140	0.140	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.036	0.035	28.452	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.002	-0.001	29.708	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.006	0.006	24.927	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	ASN	0	0.014	0.018	25.182	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	181	MET	0	0.003	0.011	25.732	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.012	0.007	22.750	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.029	22.090	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.870	0.928	22.007	0.145	0.145	0.000	0.000	0.000	0.000
185	A	185	THR	0	-0.017	-0.026	24.173	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.004	0.007	19.701	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.028	-0.001	19.331	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.093	-0.048	20.298	0.000	0.000	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.860	-0.934	22.844	-0.082	-0.082	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.065	-0.029	18.149	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.891	0.949	18.293	0.159	0.159	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.896	-0.952	18.333	-0.082	-0.082	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.845	-0.900	17.471	-0.043	-0.043	0.000	0.000	0.000	0.000
194	A	194	ASN	0	-0.014	-0.019	13.177	-0.024	-0.024	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.000	0.023	12.920	-0.055	-0.055	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.037	-0.011	10.957	0.019	0.019	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.013	0.020	13.851	0.011	0.011	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.037	-0.003	14.610	0.006	0.006	0.000	0.000	0.000	0.000
199	A	199	ASN	0	0.013	0.011	17.385	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.045	0.012	14.595	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	201	CYS	0	-0.046	0.010	20.133	0.035	0.035	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.012	0.007	21.882	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.010	-0.002	22.808	0.013	0.013	0.000	0.000	0.000	0.000
204	A	204	TRP	0	0.026	0.022	25.370	0.002	0.002	0.000	0.000	0.000	0.000
205	A	218	VAL	0	0.032	0.000	24.644	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.805	-0.899	19.668	-0.241	-0.241	0.000	0.000	0.000	0.000
207	A	220	GLN	0	0.016	0.003	19.617	-0.025	-0.025	0.000	0.000	0.000	0.000
208	A	221	SER	0	0.053	0.016	19.591	-0.021	-0.021	0.000	0.000	0.000	0.000
209	A	222	THR	0	-0.011	-0.007	17.781	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	223	ALA	0	0.048	0.028	15.537	-0.059	-0.059	0.000	0.000	0.000	0.000
211	A	224	GLU	-1	-0.813	-0.895	14.584	-0.340	-0.340	0.000	0.000	0.000	0.000
212	A	225	LEU	0	-0.037	-0.019	14.976	-0.043	-0.043	0.000	0.000	0.000	0.000
213	A	226	ILE	0	0.024	0.013	10.540	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	227	SER	0	0.002	0.013	10.272	-0.196	-0.196	0.000	0.000	0.000	0.000
215	A	228	SER	0	-0.043	-0.059	10.482	-0.111	-0.111	0.000	0.000	0.000	0.000
216	A	229	PHE	0	0.021	0.006	10.079	0.019	0.019	0.000	0.000	0.000	0.000
217	A	230	ASN	0	-0.008	-0.002	6.050	-0.285	-0.285	0.000	0.000	0.000	0.000
218	A	231	LYS	1	0.854	0.938	6.522	0.487	0.487	0.000	0.000	0.000	0.000
219	A	232	LEU	0	-0.075	-0.023	9.024	0.225	0.225	0.000	0.000	0.000	0.000
220	A	233	ASP	-1	-0.728	-0.841	8.732	-0.656	-0.656	0.000	0.000	0.000	0.000
221	A	234	ASN	0	0.044	0.031	11.073	0.016	0.016	0.000	0.000	0.000	0.000
222	A	235	SER	0	-0.072	-0.045	14.308	0.053	0.053	0.000	0.000	0.000	0.000
223	A	236	HIS	0	0.006	-0.008	12.648	0.023	0.023	0.000	0.000	0.000	0.000
224	A	237	ASN	0	0.066	0.019	15.846	0.015	0.015	0.000	0.000	0.000	0.000
225	A	238	GLY	0	0.036	0.027	17.114	0.035	0.035	0.000	0.000	0.000	0.000
226	A	239	ARG	1	0.824	0.910	18.508	0.278	0.278	0.000	0.000	0.000	0.000
227	A	240	PHE	0	0.023	0.004	20.104	-0.016	-0.016	0.000	0.000	0.000	0.000
228	A	241	PHE	0	0.004	0.009	17.615	0.013	0.013	0.000	0.000	0.000	0.000
229	A	242	MET	0	0.037	0.032	20.653	0.012	0.012	0.000	0.000	0.000	0.000
230	A	243	ARG	1	0.854	0.919	18.525	0.214	0.214	0.000	0.000	0.000	0.000
231	A	244	ASN	0	-0.021	0.021	17.313	-0.042	-0.042	0.000	0.000	0.000	0.000
232	A	245	LEU	0	0.003	-0.018	13.562	0.005	0.005	0.000	0.000	0.000	0.000
233	A	246	LYS	1	0.923	0.952	18.080	0.206	0.206	0.000	0.000	0.000	0.000
234	A	247	PRO	0	-0.037	-0.032	20.969	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	248	TYR	0	-0.016	-0.011	22.549	0.020	0.020	0.000	0.000	0.000	0.000
236	A	249	GLU	-1	-0.879	-0.953	25.528	-0.119	-0.119	0.000	0.000	0.000	0.000
237	A	250	PHE	0	-0.064	0.014	23.810	0.009	0.009	0.000	0.000	0.000	0.000

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