FMO DATABASE

FMODB ID: 941M2

Calculation Name: 2O8P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2O8P

Chain ID: A

ChEMBL ID:

UniProt ID: Q5CYG0

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	220
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2694615.465964
FMO2-HF: Nuclear repulsion	2602388.549902
FMO2-HF: Total energy	-92226.916062
FMO2-MP2: Total energy	-92493.254076

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:8:MET)

Summations of interaction energy for fragment #1(A:8: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.
-6.991	-1.879	10.85	-3.922	-12.041	-0.012

Interaction energy analysis for fragmet #1(A:8:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : 0.002

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	10	GLU	-1	-0.804	-0.903	2.785	-4.317	-1.173	0.504	-1.759	-1.889	-0.003
4	A	11	ARG	1	0.837	0.874	5.141	1.507	1.686	-0.001	-0.007	-0.171	0.000
5	A	12	LEU	0	-0.004	-0.005	2.166	-0.862	0.318	3.371	-1.645	-2.906	-0.007
6	A	13	LEU	0	0.009	-0.005	2.444	0.474	2.090	5.053	-1.975	-4.694	-0.002
7	A	14	GLN	0	-0.023	-0.025	3.638	2.326	0.571	0.046	2.066	-0.357	-0.001
8	A	15	LYS	1	0.825	0.900	6.285	-0.703	-0.703	0.000	0.000	0.000	0.000
9	A	16	TYR	0	0.005	-0.007	2.905	-2.607	-1.859	1.877	-0.602	-2.024	0.001
10	A	17	ARG	1	0.866	0.920	6.352	-1.262	-1.262	0.000	0.000	0.000	0.000
11	A	18	ALA	0	0.012	0.008	8.402	-0.291	-0.291	0.000	0.000	0.000	0.000
12	A	19	GLN	0	-0.017	-0.016	10.302	-0.192	-0.192	0.000	0.000	0.000	0.000
13	A	20	VAL	0	0.018	0.016	9.175	-0.190	-0.190	0.000	0.000	0.000	0.000
14	A	21	PHE	0	-0.054	-0.042	11.643	-0.181	-0.181	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.842	-0.902	14.189	0.468	0.468	0.000	0.000	0.000	0.000
16	A	23	TRP	0	-0.007	-0.008	11.854	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	24	GLY	0	-0.032	-0.009	15.941	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	25	GLY	0	-0.008	-0.002	17.686	-0.062	-0.062	0.000	0.000	0.000	0.000
19	A	26	CYS	0	-0.042	-0.011	16.859	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	27	PHE	0	0.058	0.000	17.525	0.028	0.028	0.000	0.000	0.000	0.000
21	A	28	ASP	-1	-0.777	-0.871	19.058	0.140	0.140	0.000	0.000	0.000	0.000
22	A	29	LYS	1	0.938	0.968	14.756	-0.173	-0.173	0.000	0.000	0.000	0.000
23	A	30	MET	0	-0.033	0.003	14.245	0.000	0.000	0.000	0.000	0.000	0.000
24	A	31	PHE	0	0.034	0.006	14.943	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	32	GLU	-1	-0.871	-0.926	15.247	-0.040	-0.040	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.035	-0.006	10.773	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	34	LEU	0	0.003	-0.005	11.946	-0.087	-0.087	0.000	0.000	0.000	0.000
28	A	35	LYS	1	0.851	0.910	14.033	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	36	SER	0	-0.043	-0.008	10.430	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.007	-0.007	8.368	-0.120	-0.120	0.000	0.000	0.000	0.000
31	A	38	ILE	0	-0.035	-0.017	11.789	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	39	TYR	0	0.016	0.021	13.731	0.004	0.004	0.000	0.000	0.000	0.000
33	A	40	LEU	0	-0.003	-0.003	8.678	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	41	SER	0	-0.064	-0.042	12.858	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	42	GLU	-1	-0.828	-0.917	14.253	-0.247	-0.247	0.000	0.000	0.000	0.000
36	A	43	PHE	0	-0.090	-0.038	14.709	0.031	0.031	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.913	-0.963	12.026	-1.020	-1.020	0.000	0.000	0.000	0.000
38	A	45	ASN	0	-0.077	-0.027	15.465	0.073	0.073	0.000	0.000	0.000	0.000
39	A	46	SER	0	-0.034	-0.007	13.403	0.038	0.038	0.000	0.000	0.000	0.000
40	A	47	GLU	-1	-0.759	-0.839	15.016	0.001	0.001	0.000	0.000	0.000	0.000
41	A	48	PHE	0	0.020	0.010	14.005	0.004	0.004	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.778	-0.866	10.937	0.432	0.432	0.000	0.000	0.000	0.000
43	A	50	ASP	-1	-0.804	-0.929	14.403	0.251	0.251	0.000	0.000	0.000	0.000
44	A	51	GLU	-1	-0.879	-0.913	10.782	1.084	1.084	0.000	0.000	0.000	0.000
45	A	52	GLU	-1	-0.757	-0.857	10.007	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	53	ARG	1	0.808	0.891	13.096	-0.152	-0.152	0.000	0.000	0.000	0.000
47	A	54	HIS	0	-0.010	-0.004	16.189	-0.058	-0.058	0.000	0.000	0.000	0.000
48	A	55	LEU	0	0.021	0.010	11.339	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	56	LEU	0	0.032	0.020	15.611	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	57	THR	0	-0.023	-0.029	17.589	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	58	LEU	0	-0.018	-0.006	17.306	-0.029	-0.029	0.000	0.000	0.000	0.000
52	A	59	CYS	0	-0.031	0.006	17.917	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	60	ILE	0	0.026	0.019	19.895	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	61	LYS	1	0.936	0.976	23.291	-0.255	-0.255	0.000	0.000	0.000	0.000
55	A	62	HIS	1	0.838	0.893	20.527	-0.383	-0.383	0.000	0.000	0.000	0.000
56	A	63	LYS	1	0.874	0.938	22.419	-0.158	-0.158	0.000	0.000	0.000	0.000
57	A	64	ILE	0	-0.006	0.000	24.977	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	65	SER	0	-0.011	-0.012	27.139	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	66	ASP	-1	-0.870	-0.932	25.486	0.219	0.219	0.000	0.000	0.000	0.000
60	A	67	TYR	0	0.047	0.026	28.257	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	68	ARG	1	0.762	0.835	30.608	-0.117	-0.117	0.000	0.000	0.000	0.000
62	A	69	THR	0	0.007	0.018	30.852	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	70	MET	0	0.001	0.002	29.614	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	71	THR	0	-0.031	-0.017	33.150	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	72	SER	0	-0.034	-0.038	35.852	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	73	GLN	0	-0.010	-0.009	33.540	0.003	0.003	0.000	0.000	0.000	0.000
67	A	74	VAL	0	0.023	0.019	36.519	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	75	LEU	0	-0.011	-0.010	39.082	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.019	0.009	40.645	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	77	GLU	-1	-0.815	-0.893	40.597	0.084	0.084	0.000	0.000	0.000	0.000
71	A	78	GLN	0	-0.002	-0.010	43.173	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	79	THR	0	-0.087	-0.051	45.013	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	80	LYS	1	0.803	0.898	43.362	-0.088	-0.088	0.000	0.000	0.000	0.000
74	A	81	GLN	0	-0.063	-0.012	45.880	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	82	LEU	0	0.015	0.007	49.387	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	83	ASN	0	-0.049	-0.029	53.136	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	84	ASN	0	0.055	0.020	49.246	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	85	ASP	-1	-0.837	-0.920	49.927	0.032	0.032	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.847	-0.918	48.887	0.023	0.023	0.000	0.000	0.000	0.000
80	A	87	LEU	0	0.007	0.008	43.538	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	VAL	0	0.036	0.013	45.027	0.003	0.003	0.000	0.000	0.000	0.000
82	A	89	LYS	1	0.842	0.908	45.451	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	90	ILE	0	0.040	0.034	41.071	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	CYS	0	-0.075	-0.035	40.967	0.004	0.004	0.000	0.000	0.000	0.000
85	A	92	SER	0	-0.014	-0.016	40.773	0.002	0.002	0.000	0.000	0.000	0.000
86	A	93	GLU	-1	-0.948	-0.964	39.837	0.024	0.024	0.000	0.000	0.000	0.000
87	A	94	TYR	0	0.007	-0.006	31.874	0.003	0.003	0.000	0.000	0.000	0.000
88	A	95	VAL	0	0.033	0.005	36.458	0.003	0.003	0.000	0.000	0.000	0.000
89	A	96	PHE	0	-0.043	-0.022	37.136	0.001	0.001	0.000	0.000	0.000	0.000
90	A	97	SER	0	0.006	-0.001	33.726	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	98	LEU	0	0.010	0.020	31.471	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	ARG	1	0.902	0.952	32.368	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	100	LYS	1	0.946	0.977	33.778	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.859	-0.934	29.205	0.037	0.037	0.000	0.000	0.000	0.000
95	A	102	ILE	0	-0.057	-0.023	27.774	0.002	0.002	0.000	0.000	0.000	0.000
96	A	103	LYS	1	0.842	0.918	29.539	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	104	ALA	0	0.029	0.017	29.019	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	105	PHE	0	-0.015	-0.010	21.754	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	106	LEU	0	-0.022	-0.018	25.636	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	107	GLN	0	-0.002	0.000	27.348	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	108	SER	0	-0.004	0.012	23.208	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	109	PHE	0	0.000	-0.018	20.153	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	110	GLU	-1	-0.827	-0.907	23.150	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	111	ASP	-1	-0.801	-0.874	22.919	-0.119	-0.119	0.000	0.000	0.000	0.000
105	A	112	CYS	0	-0.048	-0.018	19.498	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	113	VAL	0	-0.006	-0.008	20.954	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	114	ASP	-1	-0.805	-0.899	22.562	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	115	ARG	1	0.746	0.839	19.028	0.173	0.173	0.000	0.000	0.000	0.000
109	A	116	LEU	0	-0.053	-0.007	18.098	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	117	VAL	0	0.040	0.037	17.834	0.010	0.010	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.891	-0.947	20.415	-0.024	-0.024	0.000	0.000	0.000	0.000
112	A	119	LYS	1	0.930	0.959	20.384	0.117	0.117	0.000	0.000	0.000	0.000
113	A	120	SER	0	-0.043	-0.045	21.303	0.014	0.014	0.000	0.000	0.000	0.000
114	A	121	PHE	0	0.049	0.021	23.708	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	122	PHE	0	0.041	0.017	21.044	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	123	SER	0	-0.042	-0.019	21.336	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.944	0.973	22.958	0.044	0.044	0.000	0.000	0.000	0.000
118	A	125	PHE	0	0.008	0.001	26.370	0.005	0.005	0.000	0.000	0.000	0.000
119	A	126	PHE	0	-0.022	-0.014	20.014	0.009	0.009	0.000	0.000	0.000	0.000
120	A	127	LYS	1	0.834	0.922	23.811	0.088	0.088	0.000	0.000	0.000	0.000
121	A	128	LEU	0	0.033	0.018	25.017	0.003	0.003	0.000	0.000	0.000	0.000
122	A	129	LYS	1	0.828	0.917	26.440	-0.116	-0.116	0.000	0.000	0.000	0.000
123	A	130	VAL	0	0.017	-0.001	22.716	0.007	0.007	0.000	0.000	0.000	0.000
124	A	131	LYS	1	0.865	0.918	26.074	0.015	0.015	0.000	0.000	0.000	0.000
125	A	132	SER	0	0.000	-0.005	28.381	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	133	ASP	-1	-0.872	-0.909	27.678	0.118	0.118	0.000	0.000	0.000	0.000
127	A	134	ILE	0	0.011	-0.005	25.032	0.003	0.003	0.000	0.000	0.000	0.000
128	A	135	SER	0	-0.027	-0.012	29.289	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.945	0.978	32.519	-0.093	-0.093	0.000	0.000	0.000	0.000
130	A	137	TYR	0	0.031	0.009	28.035	0.002	0.002	0.000	0.000	0.000	0.000
131	A	138	LYS	1	0.818	0.887	30.993	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	139	LEU	0	0.000	0.011	34.047	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	140	GLU	-1	-0.829	-0.856	35.552	0.081	0.081	0.000	0.000	0.000	0.000
134	A	141	PHE	0	-0.058	-0.036	32.483	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	142	GLY	0	0.018	0.012	36.736	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	143	LEU	0	-0.071	-0.039	32.529	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	144	CYS	0	-0.036	-0.013	35.858	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	145	SER	0	-0.011	-0.017	37.803	0.006	0.006	0.000	0.000	0.000	0.000
139	A	146	LEU	0	0.036	-0.005	39.604	0.002	0.002	0.000	0.000	0.000	0.000
140	A	147	GLU	-1	-0.895	-0.949	40.854	0.016	0.016	0.000	0.000	0.000	0.000
141	A	148	ASP	-1	-0.812	-0.880	37.497	0.000	0.000	0.000	0.000	0.000	0.000
142	A	149	SER	0	-0.013	-0.019	35.621	0.003	0.003	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.834	0.913	36.637	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.851	0.903	37.489	0.007	0.007	0.000	0.000	0.000	0.000
145	A	152	ILE	0	0.007	0.015	31.870	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	153	HIS	0	-0.015	-0.026	34.101	0.012	0.012	0.000	0.000	0.000	0.000
147	A	154	GLN	0	0.025	-0.008	35.519	0.005	0.005	0.000	0.000	0.000	0.000
148	A	155	ASP	-1	-0.799	-0.854	34.420	0.000	0.000	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.007	0.008	31.808	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	157	PHE	0	-0.003	-0.021	33.214	0.005	0.005	0.000	0.000	0.000	0.000
151	A	158	THR	0	0.026	-0.002	36.169	0.002	0.002	0.000	0.000	0.000	0.000
152	A	159	LEU	0	0.002	0.021	30.027	0.000	0.000	0.000	0.000	0.000	0.000
153	A	160	LEU	0	-0.032	-0.029	33.372	0.002	0.002	0.000	0.000	0.000	0.000
154	A	161	CYS	0	-0.074	-0.037	34.443	0.003	0.003	0.000	0.000	0.000	0.000
155	A	162	GLU	-1	-0.941	-0.966	36.727	0.000	0.000	0.000	0.000	0.000	0.000
156	A	163	HIS	0	-0.054	-0.014	33.736	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	164	PRO	0	0.040	0.021	34.593	0.007	0.007	0.000	0.000	0.000	0.000
158	A	165	ASP	-1	-0.847	-0.907	34.595	0.034	0.034	0.000	0.000	0.000	0.000
159	A	166	LYS	1	0.827	0.896	30.383	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	167	ILE	0	0.012	0.007	30.692	0.009	0.009	0.000	0.000	0.000	0.000
161	A	168	GLU	-1	-0.780	-0.862	30.575	0.109	0.109	0.000	0.000	0.000	0.000
162	A	169	GLN	0	-0.061	-0.021	26.459	0.007	0.007	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.014	0.004	26.128	0.006	0.006	0.000	0.000	0.000	0.000
164	A	171	PRO	0	0.042	0.034	25.051	0.003	0.003	0.000	0.000	0.000	0.000
165	A	172	LEU	0	0.051	0.031	27.903	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	173	GLY	0	0.030	0.013	30.218	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	174	PHE	0	-0.028	-0.030	23.924	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	175	ILE	0	0.035	0.033	30.059	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	176	GLN	0	-0.018	-0.022	33.250	0.000	0.000	0.000	0.000	0.000	0.000
170	A	177	ASN	0	-0.019	-0.010	31.828	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	178	LEU	0	0.029	0.023	32.711	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.052	0.033	34.870	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	180	TYR	0	0.017	0.019	37.107	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.039	-0.023	34.998	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	182	LEU	0	0.028	0.013	37.873	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	183	SER	0	-0.064	-0.049	40.084	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.844	-0.911	41.895	0.061	0.061	0.000	0.000	0.000	0.000
178	A	185	LYS	1	0.811	0.906	39.521	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	186	TYR	0	0.013	-0.001	37.432	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	187	GLY	0	0.010	0.020	42.978	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	188	GLU	-1	-0.784	-0.865	43.208	0.025	0.025	0.000	0.000	0.000	0.000
182	A	189	LYS	1	0.847	0.895	45.029	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	190	LYS	1	0.947	0.982	46.514	-0.029	-0.029	0.000	0.000	0.000	0.000
184	A	191	GLN	0	-0.024	-0.022	42.728	0.001	0.001	0.000	0.000	0.000	0.000
185	A	192	VAL	0	0.050	0.019	41.169	0.000	0.000	0.000	0.000	0.000	0.000
186	A	193	PHE	0	0.001	0.008	43.533	0.001	0.001	0.000	0.000	0.000	0.000
187	A	194	ASN	0	-0.050	-0.033	46.017	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	195	MET	0	0.037	0.014	40.776	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	196	LEU	0	0.056	0.019	39.006	0.001	0.001	0.000	0.000	0.000	0.000
190	A	197	ASN	0	-0.073	-0.019	42.736	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	SER	0	-0.014	-0.020	44.660	0.000	0.000	0.000	0.000	0.000	0.000
192	A	199	LEU	0	0.010	0.016	37.534	0.000	0.000	0.000	0.000	0.000	0.000
193	A	200	GLY	0	0.047	0.016	41.850	0.002	0.002	0.000	0.000	0.000	0.000
194	A	201	LYS	1	0.920	0.960	43.415	-0.043	-0.043	0.000	0.000	0.000	0.000
195	A	202	ILE	0	0.018	0.018	40.740	0.000	0.000	0.000	0.000	0.000	0.000
196	A	203	LEU	0	0.013	0.008	37.894	0.001	0.001	0.000	0.000	0.000	0.000
197	A	204	GLU	-1	-0.865	-0.939	41.321	0.059	0.059	0.000	0.000	0.000	0.000
198	A	205	LEU	0	-0.046	-0.013	44.433	0.001	0.001	0.000	0.000	0.000	0.000
199	A	206	GLN	0	0.034	0.009	37.556	0.005	0.005	0.000	0.000	0.000	0.000
200	A	207	ILE	0	-0.020	-0.009	40.706	0.002	0.002	0.000	0.000	0.000	0.000
201	A	208	LYS	1	0.866	0.918	42.258	-0.049	-0.049	0.000	0.000	0.000	0.000
202	A	209	GLU	-1	-0.909	-0.954	43.169	0.036	0.036	0.000	0.000	0.000	0.000
203	A	210	GLN	0	-0.045	0.010	37.322	0.001	0.001	0.000	0.000	0.000	0.000
204	A	211	GLU	-1	-0.865	-0.939	41.213	0.056	0.056	0.000	0.000	0.000	0.000
205	A	212	ASN	0	-0.022	-0.005	36.942	0.008	0.008	0.000	0.000	0.000	0.000
206	A	213	MET	0	0.064	0.009	39.616	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	214	ASP	-1	-0.876	-0.927	35.356	0.129	0.129	0.000	0.000	0.000	0.000
208	A	215	ARG	1	0.716	0.792	33.040	-0.100	-0.100	0.000	0.000	0.000	0.000
209	A	216	LYS	1	0.890	0.951	36.358	-0.067	-0.067	0.000	0.000	0.000	0.000
210	A	217	ALA	0	-0.005	0.014	37.818	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	218	GLN	0	0.021	0.013	32.544	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	219	ILE	0	0.064	0.036	35.212	0.002	0.002	0.000	0.000	0.000	0.000
213	A	220	THR	0	-0.037	-0.039	36.876	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.022	0.005	33.899	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	222	TYR	0	-0.005	-0.018	29.711	0.002	0.002	0.000	0.000	0.000	0.000
216	A	223	LEU	0	-0.038	-0.012	36.428	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	224	GLN	0	-0.024	-0.022	39.758	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	225	GLY	0	-0.022	-0.013	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	226	ILE	0	-0.026	-0.010	36.341	0.000	0.000	0.000	0.000	0.000	0.000
220	A	227	LYS	1	0.822	0.931	39.637	-0.072	-0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:MET)