FMO DATABASE

FMODB ID: 39Z4L

Calculation Name: 2YR1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2YR1

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KY94

Base Structure: X-ray

Registration Date: 2023-06-22

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	257
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3494720.682353
FMO2-HF: Nuclear repulsion	3393826.573542
FMO2-HF: Total energy	-100894.108811
FMO2-MP2: Total energy	-101186.504757

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.
-8.026	-20.029	23.587	-6.41	-5.176	0.031

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 : -0.014 / q_NPA : -0.012

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	0.001	0.002	3.815	-0.388	0.837	0.006	-0.540	-0.692	0.002
4	A	4	SER	0	-0.009	-0.021	6.290	0.272	0.272	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.003	0.010	6.824	0.266	0.266	0.000	0.000	0.000	0.000
6	A	6	LYS	1	0.955	0.972	7.834	0.087	0.087	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.028	0.005	9.345	-0.056	-0.056	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.030	0.018	10.947	0.040	0.040	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.865	0.962	14.701	0.060	0.060	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.034	0.011	16.922	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.895	0.947	19.981	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.028	-0.046	20.536	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.041	0.049	16.648	0.001	0.001	0.000	0.000	0.000	0.000
14	A	14	TRP	0	-0.057	-0.038	12.481	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	ILE	0	0.084	0.040	13.566	-0.027	-0.027	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.066	0.013	10.063	0.050	0.050	0.000	0.000	0.000	0.000
17	A	17	GLY	0	-0.045	-0.014	7.929	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.011	-0.004	5.430	-0.350	-0.350	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.873	-0.945	6.805	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.013	-0.002	9.905	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	21	CYS	0	-0.038	0.005	12.197	0.070	0.070	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.008	-0.029	15.616	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	23	CYS	0	-0.059	-0.025	18.874	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.027	0.004	21.727	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.044	-0.011	25.344	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.018	0.016	28.219	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.025	-0.016	31.654	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.063	-0.006	34.347	0.003	0.003	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.849	-0.907	37.862	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.854	-0.919	40.869	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.803	-0.877	40.800	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.936	0.945	40.689	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.871	0.936	40.265	0.016	0.016	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.067	0.044	35.503	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.022	0.010	36.223	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.853	0.937	37.268	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.882	-0.941	33.935	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.001	-0.007	32.215	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.886	-0.946	32.064	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.910	-0.960	32.937	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.135	-0.059	28.741	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	CYS	0	-0.020	-0.017	28.209	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.934	0.997	28.602	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.796	0.909	26.392	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLN	0	0.006	-0.015	23.786	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.061	-0.013	22.050	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.785	-0.876	17.568	-0.096	-0.096	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.031	-0.025	18.710	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.035	0.023	22.467	0.005	0.005	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.839	-0.924	25.206	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	51	TRP	0	-0.007	0.001	26.945	0.005	0.005	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.781	0.878	29.038	0.054	0.054	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.051	0.015	31.801	0.004	0.004	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.705	-0.850	33.283	-0.048	-0.048	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.000	-0.013	33.451	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.038	-0.010	37.701	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.925	0.925	39.761	0.021	0.021	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.088	-0.028	43.302	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.029	0.010	39.096	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.887	-0.943	41.858	-0.028	-0.028	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.922	-0.979	44.308	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	62	GLN	0	0.044	0.003	41.775	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.931	-0.944	42.204	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.898	0.960	43.711	0.020	0.020	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.035	0.033	37.769	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.001	0.013	38.757	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.006	-0.003	39.210	0.000	0.000	0.000	0.000	0.000	0.000
68	A	68	THR	0	0.012	-0.054	37.210	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.074	-0.030	35.325	0.000	0.000	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.033	-0.032	35.094	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.031	0.016	36.949	0.001	0.001	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.019	-0.019	32.187	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.807	0.901	28.028	0.040	0.040	0.000	0.000	0.000	0.000
74	A	74	ASN	0	-0.029	-0.011	32.625	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.068	-0.017	32.848	0.002	0.002	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.020	-0.009	28.633	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.023	0.015	29.216	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.935	-0.990	25.150	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.037	-0.001	23.898	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.031	-0.020	21.248	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.011	0.004	24.397	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.032	-0.014	22.967	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	PHE	0	-0.017	-0.021	26.046	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.001	-0.028	27.020	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.003	0.000	29.809	0.004	0.004	0.000	0.000	0.000	0.000
86	A	86	ARG	1	0.812	0.936	26.584	0.075	0.075	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.039	0.023	31.959	0.005	0.005	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.835	-0.910	34.029	-0.040	-0.040	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.859	0.928	33.976	0.058	0.058	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.886	-0.959	28.914	-0.082	-0.082	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.013	-0.007	30.855	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.038	-0.035	32.964	0.001	0.001	0.000	0.000	0.000	0.000
93	A	93	GLN	0	-0.058	-0.021	34.307	0.004	0.004	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.019	0.031	37.636	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.010	-0.024	37.977	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.035	-0.007	41.221	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.024	0.018	39.808	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.007	-0.022	41.732	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.808	-0.918	37.904	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.018	-0.007	38.928	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.800	-0.902	40.445	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.047	0.040	35.388	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.972	0.988	35.215	0.045	0.045	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.931	0.957	36.950	0.032	0.032	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.022	-0.006	37.273	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.027	-0.031	32.232	0.000	0.000	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.783	-0.915	34.455	-0.037	-0.037	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.084	-0.039	36.136	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	ILE	0	-0.005	0.044	33.382	0.002	0.002	0.000	0.000	0.000	0.000
110	A	110	CYS	0	-0.064	-0.040	31.951	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.907	0.934	33.145	0.035	0.035	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.106	-0.075	35.680	0.003	0.003	0.000	0.000	0.000	0.000
113	A	113	GLY	0	0.001	0.010	32.370	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ALA	0	-0.031	-0.016	32.282	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.044	-0.022	29.199	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.753	-0.852	24.636	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	117	LEU	0	-0.051	-0.019	20.540	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	VAL	0	0.063	0.034	25.064	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.885	-0.925	25.272	-0.097	-0.097	0.000	0.000	0.000	0.000
120	A	120	TYR	0	0.025	0.002	26.382	0.008	0.008	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.777	-0.903	26.880	-0.078	-0.078	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.006	0.005	24.563	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.034	-0.024	27.818	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	TYR	0	-0.051	-0.041	31.073	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.041	0.013	30.886	0.003	0.003	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.920	-0.963	31.542	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.848	0.933	33.877	0.054	0.054	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.014	-0.001	27.775	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.011	0.011	30.867	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.939	-0.966	31.875	-0.045	-0.045	0.000	0.000	0.000	0.000
131	A	131	VAL	0	0.071	0.022	29.648	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	ARG	1	0.793	0.886	23.544	0.074	0.074	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.828	0.899	27.313	0.058	0.058	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.017	0.062	31.581	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.021	-0.033	27.691	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.904	-0.946	25.687	-0.061	-0.061	0.000	0.000	0.000	0.000
137	A	137	GLU	-1	-0.972	-0.978	28.556	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.086	-0.027	31.099	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.063	-0.024	26.637	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.041	-0.013	26.357	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.002	-0.009	19.055	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.001	-0.013	23.031	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.002	0.004	20.819	-0.009	-0.009	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.005	0.003	22.060	0.007	0.007	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.037	-0.042	22.362	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.913	0.977	23.999	0.097	0.097	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.040	-0.025	24.525	-0.013	-0.013	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.110	-0.098	25.071	0.011	0.011	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.050	-0.009	28.195	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.889	-0.931	30.627	-0.055	-0.055	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.082	-0.053	30.164	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	THR	0	0.004	0.000	24.161	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.005	0.015	25.417	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.999	0.998	25.256	0.104	0.104	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.987	0.981	19.021	0.194	0.194	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-1.046	-1.029	21.573	-0.130	-0.130	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.060	0.036	23.599	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	0.027	0.023	20.597	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.007	0.007	17.276	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.023	-0.012	20.080	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.810	-0.882	22.723	-0.106	-0.106	0.000	0.000	0.000	0.000
162	A	162	MET	0	-0.002	-0.003	16.941	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.981	0.995	19.020	0.149	0.149	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.020	-0.009	20.650	0.006	0.006	0.000	0.000	0.000	0.000
165	A	165	ALA	0	0.044	0.011	21.121	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.809	-0.904	17.097	-0.112	-0.112	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.876	0.943	20.941	0.116	0.116	0.000	0.000	0.000	0.000
168	A	168	TYR	0	-0.068	-0.039	24.041	0.006	0.006	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.015	0.012	23.605	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.045	-0.009	20.992	0.003	0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.783	-0.874	19.398	-0.087	-0.087	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.038	-0.028	16.708	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.022	0.029	17.256	0.013	0.013	0.000	0.000	0.000	0.000
174	A	174	LYS	1	0.894	0.941	17.757	0.089	0.089	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.013	-0.001	18.940	0.013	0.013	0.000	0.000	0.000	0.000
176	A	176	ALA	0	0.006	-0.005	20.468	-0.012	-0.012	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.009	0.002	22.482	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	MET	0	0.021	0.027	24.884	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	PRO	0	-0.046	-0.004	24.832	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.871	0.915	26.910	0.068	0.068	0.000	0.000	0.000	0.000
181	A	181	SER	0	0.001	-0.008	28.028	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.056	0.005	25.129	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.870	-0.930	23.651	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.815	-0.896	23.474	-0.102	-0.102	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.048	-0.031	20.110	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.006	0.003	18.667	-0.019	-0.019	0.000	0.000	0.000	0.000
187	A	187	VAL	0	0.037	0.031	18.707	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.014	-0.007	17.997	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.033	0.013	14.544	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	190	GLN	0	0.005	-0.005	14.394	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.010	0.000	15.380	-0.023	-0.023	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.046	-0.014	12.118	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.785	-0.896	8.657	-0.874	-0.874	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.922	-0.982	11.330	-0.265	-0.265	0.000	0.000	0.000	0.000
195	A	195	ALA	0	0.007	-0.003	13.792	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	ARG	1	0.779	0.901	4.953	1.349	1.349	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.844	0.918	6.843	1.017	1.017	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-1.005	-0.984	10.999	-0.168	-0.168	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.055	-0.015	13.694	0.021	0.021	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.012	-0.011	12.533	0.021	0.021	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.073	-0.025	12.896	0.025	0.025	0.000	0.000	0.000	0.000
202	A	202	PRO	0	-0.038	-0.026	12.198	-0.022	-0.022	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.049	0.025	12.183	0.024	0.024	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.041	-0.002	13.906	-0.037	-0.037	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.002	-0.021	15.484	0.021	0.021	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.025	-0.024	17.381	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.005	0.028	19.746	0.006	0.006	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.057	-0.036	22.413	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.042	-0.005	25.335	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	GLY	0	-0.015	-0.014	26.132	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.004	-0.006	25.980	0.001	0.001	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.036	0.014	22.686	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.021	0.020	21.531	-0.011	-0.011	0.000	0.000	0.000	0.000
214	A	214	ILE	0	0.030	0.007	17.540	-0.004	-0.004	0.000	0.000	0.000	0.000
215	A	215	THR	0	0.032	0.009	17.113	-0.022	-0.022	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.870	0.961	16.653	0.064	0.064	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.001	0.024	16.908	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.032	0.005	13.288	0.014	0.014	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.060	0.044	12.481	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	220	TRP	0	0.019	0.008	7.023	-0.057	-0.057	0.000	0.000	0.000	0.000
221	A	221	LEU	0	-0.061	-0.028	7.601	-0.259	-0.259	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.039	-0.037	7.796	-0.160	-0.160	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.026	0.015	8.412	0.048	0.048	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.047	-0.007	9.305	0.082	0.082	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.016	-0.014	11.499	-0.048	-0.048	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.028	-0.001	12.355	0.018	0.018	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.027	-0.032	15.846	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.048	-0.028	17.961	0.012	0.012	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.011	-0.006	21.761	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	VAL	0	-0.023	-0.020	23.795	0.000	0.000	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.034	0.013	27.262	0.005	0.005	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.001	-0.007	28.379	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.045	0.017	32.011	0.001	0.001	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.016	-0.001	29.892	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	SER	0	0.028	0.020	27.955	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.006	-0.011	26.981	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.040	0.016	28.606	0.002	0.002	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.031	-0.006	26.487	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.013	0.025	24.797	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	ILE	0	0.021	0.016	23.241	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.037	0.022	24.880	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	ILE	0	0.062	0.019	22.361	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.847	-0.924	22.560	0.017	0.017	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.893	-0.947	23.251	0.027	0.027	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.027	-0.023	18.602	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.928	0.965	18.521	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.017	0.003	18.440	0.027	0.027	0.000	0.000	0.000	0.000
248	A	248	VAL	0	0.001	-0.009	16.765	0.028	0.028	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.001	0.010	13.583	0.030	0.030	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.039	0.023	13.674	0.045	0.045	0.000	0.000	0.000	0.000
251	A	251	ILE	0	-0.028	-0.008	14.695	0.077	0.077	0.000	0.000	0.000	0.000
252	A	252	LEU	0	-0.035	-0.014	11.729	0.073	0.073	0.000	0.000	0.000	0.000
253	A	253	GLN	0	-0.022	-0.017	9.078	0.120	0.120	0.000	0.000	0.000	0.000
254	A	254	THR	0	-0.024	-0.007	10.046	0.232	0.232	0.000	0.000	0.000	0.000
255	A	255	TYR	0	-0.083	-0.053	11.752	0.194	0.194	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.028	0.001	8.103	-0.065	-0.065	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.884	0.943	2.164	-9.184	-22.412	23.581	-5.870	-4.484	0.029

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