FMO DATABASE

FMODB ID: 85YJY

Calculation Name: 2A7K-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2A7K

Chain ID: C

ChEMBL ID:

UniProt ID: Q9XB60

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	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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2976936.508321
FMO2-HF: Nuclear repulsion	2884228.969218
FMO2-HF: Total energy	-92707.539104
FMO2-MP2: Total energy	-92975.579593

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(C:1:MET)

Summations of interaction energy for fragment #1(C: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.
-17.808	-7.639	14.005	-6.558	-17.616	-0.043

Interaction energy analysis for fragmet #1(C:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.023

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	C	3	PHE	0	0.000	0.011	3.835	1.961	3.457	-0.016	-0.712	-0.768	0.001
4	C	4	GLU	-1	-0.860	-0.923	6.906	-0.419	-0.419	0.000	0.000	0.000	0.000
5	C	5	GLU	-1	-0.939	-0.966	9.918	-0.054	-0.054	0.000	0.000	0.000	0.000
6	C	6	ASN	0	0.004	-0.001	13.362	-0.033	-0.033	0.000	0.000	0.000	0.000
7	C	7	SER	0	0.012	0.013	16.844	0.007	0.007	0.000	0.000	0.000	0.000
8	C	8	ASP	-1	-0.935	-0.969	20.013	-0.038	-0.038	0.000	0.000	0.000	0.000
9	C	9	GLU	-1	-0.798	-0.889	20.444	-0.044	-0.044	0.000	0.000	0.000	0.000
10	C	10	VAL	0	-0.034	-0.008	17.933	-0.004	-0.004	0.000	0.000	0.000	0.000
11	C	11	ARG	1	0.881	0.936	12.717	0.095	0.095	0.000	0.000	0.000	0.000
12	C	12	VAL	0	-0.004	-0.020	12.665	-0.009	-0.009	0.000	0.000	0.000	0.000
13	C	13	ILE	0	-0.001	-0.002	7.999	0.003	0.003	0.000	0.000	0.000	0.000
14	C	14	THR	0	0.007	0.003	8.171	0.067	0.067	0.000	0.000	0.000	0.000
15	C	15	LEU	0	-0.068	-0.035	5.292	-0.530	-0.530	0.000	0.000	0.000	0.000
16	C	16	ASP	-1	-0.875	-0.952	2.929	-1.160	-0.103	0.101	-0.290	-0.867	-0.001
17	C	17	HIS	0	0.029	0.033	2.811	-5.499	-1.898	4.113	-3.308	-4.406	-0.018
18	C	18	PRO	0	0.031	0.009	2.138	-0.927	-2.529	3.374	0.826	-2.598	-0.004
19	C	19	ASN	0	-0.004	-0.003	5.144	-0.368	-0.329	-0.001	-0.008	-0.030	0.000
20	C	20	LYS	1	1.018	0.998	7.625	0.024	0.024	0.000	0.000	0.000	0.000
21	C	21	HIS	0	0.000	0.003	10.042	-0.109	-0.109	0.000	0.000	0.000	0.000
22	C	22	ASN	0	0.006	0.014	6.242	0.027	0.027	0.000	0.000	0.000	0.000
23	C	23	PRO	0	0.023	0.031	6.316	-0.149	-0.149	0.000	0.000	0.000	0.000
24	C	24	PHE	0	0.025	-0.001	6.164	0.884	1.029	-0.001	-0.004	-0.139	0.000
25	C	25	SER	0	0.003	0.010	3.209	-0.142	0.424	0.069	-0.178	-0.457	0.000
26	C	26	ARG	1	1.036	1.005	6.426	-0.331	-0.331	0.000	0.000	0.000	0.000
27	C	27	THR	0	0.013	-0.004	2.456	-2.037	-1.137	2.204	-0.587	-2.518	0.002
28	C	28	LEU	0	0.040	0.030	2.494	-3.243	-1.135	2.389	-1.210	-3.287	-0.003
29	C	29	GLU	-1	-0.820	-0.909	3.724	-0.928	-1.342	0.067	0.512	-0.166	0.000
30	C	30	THR	0	-0.042	-0.027	6.023	-0.463	-0.463	0.000	0.000	0.000	0.000
31	C	31	SER	0	0.024	0.016	2.511	-5.191	-3.031	1.707	-1.574	-2.293	-0.020
32	C	32	VAL	0	0.028	0.023	4.624	0.172	0.285	-0.001	-0.025	-0.087	0.000
33	C	33	LYS	1	0.920	0.958	7.007	-0.012	-0.012	0.000	0.000	0.000	0.000
34	C	34	ASP	-1	-0.902	-0.949	7.220	-0.458	-0.458	0.000	0.000	0.000	0.000
35	C	35	ALA	0	-0.019	-0.010	7.139	0.112	0.112	0.000	0.000	0.000	0.000
36	C	36	LEU	0	-0.019	-0.013	9.007	0.104	0.104	0.000	0.000	0.000	0.000
37	C	37	ALA	0	-0.007	0.004	12.024	0.053	0.053	0.000	0.000	0.000	0.000
38	C	38	ARG	1	0.864	0.915	6.786	0.313	0.313	0.000	0.000	0.000	0.000
39	C	39	ALA	0	-0.002	0.005	13.066	0.029	0.029	0.000	0.000	0.000	0.000
40	C	40	ASN	0	-0.003	-0.002	14.861	0.027	0.027	0.000	0.000	0.000	0.000
41	C	41	ALA	0	-0.029	-0.020	16.822	0.013	0.013	0.000	0.000	0.000	0.000
42	C	42	ASP	-1	-0.780	-0.830	16.595	-0.053	-0.053	0.000	0.000	0.000	0.000
43	C	43	ASP	-1	-0.894	-0.963	18.625	-0.045	-0.045	0.000	0.000	0.000	0.000
44	C	44	SER	0	-0.162	-0.111	19.438	0.004	0.004	0.000	0.000	0.000	0.000
45	C	45	VAL	0	-0.013	0.016	16.283	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	46	ARG	1	0.875	0.914	19.655	0.037	0.037	0.000	0.000	0.000	0.000
47	C	47	ALA	0	-0.001	-0.003	20.201	0.006	0.006	0.000	0.000	0.000	0.000
48	C	48	VAL	0	-0.019	-0.001	14.286	-0.007	-0.007	0.000	0.000	0.000	0.000
49	C	49	VAL	0	0.022	0.011	15.050	0.018	0.018	0.000	0.000	0.000	0.000
50	C	50	VAL	0	-0.010	0.006	10.113	-0.034	-0.034	0.000	0.000	0.000	0.000
51	C	51	TYR	0	0.032	0.020	11.242	0.075	0.075	0.000	0.000	0.000	0.000
52	C	52	GLY	0	0.040	0.020	9.405	-0.135	-0.135	0.000	0.000	0.000	0.000
53	C	53	GLY	0	0.057	0.016	9.670	-0.069	-0.069	0.000	0.000	0.000	0.000
54	C	54	ALA	0	0.009	0.003	11.350	0.062	0.062	0.000	0.000	0.000	0.000
55	C	55	GLU	-1	-0.935	-0.971	13.564	-0.028	-0.028	0.000	0.000	0.000	0.000
56	C	56	ARG	1	0.738	0.881	6.676	0.216	0.216	0.000	0.000	0.000	0.000
57	C	57	SER	0	-0.062	-0.048	12.032	-0.035	-0.035	0.000	0.000	0.000	0.000
58	C	58	PHE	0	-0.075	-0.012	10.845	0.006	0.006	0.000	0.000	0.000	0.000
59	C	59	SER	0	0.030	-0.011	9.372	-0.005	-0.005	0.000	0.000	0.000	0.000
60	C	60	ALA	0	0.005	-0.008	11.184	-0.085	-0.085	0.000	0.000	0.000	0.000
61	C	61	GLY	0	-0.004	0.013	11.595	-0.053	-0.053	0.000	0.000	0.000	0.000
62	C	62	GLY	0	0.028	0.002	10.846	0.197	0.197	0.000	0.000	0.000	0.000
63	C	63	ASP	-1	-0.844	-0.926	10.885	0.378	0.378	0.000	0.000	0.000	0.000
64	C	64	PHE	0	0.034	-0.009	12.691	-0.057	-0.057	0.000	0.000	0.000	0.000
65	C	65	ASN	0	-0.052	-0.029	15.562	-0.064	-0.064	0.000	0.000	0.000	0.000
66	C	66	GLU	-1	-0.904	-0.947	10.293	0.668	0.668	0.000	0.000	0.000	0.000
67	C	67	VAL	0	-0.030	-0.012	15.017	-0.039	-0.039	0.000	0.000	0.000	0.000
68	C	68	LYS	1	0.843	0.908	17.196	-0.237	-0.237	0.000	0.000	0.000	0.000
69	C	69	GLN	0	-0.064	-0.026	17.232	-0.016	-0.016	0.000	0.000	0.000	0.000
70	C	70	LEU	0	-0.032	0.007	15.807	-0.013	-0.013	0.000	0.000	0.000	0.000
71	C	71	SER	0	0.003	0.000	19.544	-0.018	-0.018	0.000	0.000	0.000	0.000
72	C	72	ARG	1	0.871	0.939	21.841	-0.109	-0.109	0.000	0.000	0.000	0.000
73	C	73	SER	0	0.044	0.031	22.481	0.015	0.015	0.000	0.000	0.000	0.000
74	C	74	GLU	-1	-0.809	-0.930	22.653	0.107	0.107	0.000	0.000	0.000	0.000
75	C	75	ASP	-1	-0.861	-0.924	18.558	0.185	0.185	0.000	0.000	0.000	0.000
76	C	76	ILE	0	-0.030	-0.021	18.145	0.038	0.038	0.000	0.000	0.000	0.000
77	C	77	GLU	-1	-0.888	-0.956	19.793	0.118	0.118	0.000	0.000	0.000	0.000
78	C	78	GLU	-1	-0.905	-0.944	16.921	0.170	0.170	0.000	0.000	0.000	0.000
79	C	79	TRP	0	-0.049	-0.024	13.391	0.000	0.000	0.000	0.000	0.000	0.000
80	C	80	ILE	0	-0.001	-0.014	16.102	0.025	0.025	0.000	0.000	0.000	0.000
81	C	81	ASP	-1	-0.781	-0.885	18.285	0.120	0.120	0.000	0.000	0.000	0.000
82	C	82	ARG	1	0.859	0.920	10.570	-0.685	-0.685	0.000	0.000	0.000	0.000
83	C	83	VAL	0	-0.025	-0.005	13.824	0.002	0.002	0.000	0.000	0.000	0.000
84	C	84	ILE	0	-0.015	-0.015	15.421	-0.028	-0.028	0.000	0.000	0.000	0.000
85	C	85	ASP	-1	-0.853	-0.926	14.711	0.074	0.074	0.000	0.000	0.000	0.000
86	C	86	LEU	0	-0.065	-0.033	9.746	-0.056	-0.056	0.000	0.000	0.000	0.000
87	C	87	TYR	0	-0.003	-0.049	13.171	-0.034	-0.034	0.000	0.000	0.000	0.000
88	C	88	GLN	0	0.062	0.025	16.123	-0.034	-0.034	0.000	0.000	0.000	0.000
89	C	89	ALA	0	-0.041	-0.011	13.397	-0.022	-0.022	0.000	0.000	0.000	0.000
90	C	90	VAL	0	-0.023	-0.005	13.701	-0.028	-0.028	0.000	0.000	0.000	0.000
91	C	91	LEU	0	-0.040	-0.010	16.071	-0.009	-0.009	0.000	0.000	0.000	0.000
92	C	92	ASN	0	-0.050	-0.035	18.710	-0.003	-0.003	0.000	0.000	0.000	0.000
93	C	93	VAL	0	-0.024	0.023	15.769	-0.007	-0.007	0.000	0.000	0.000	0.000
94	C	94	ASN	0	-0.031	-0.032	19.049	0.015	0.015	0.000	0.000	0.000	0.000
95	C	95	LYS	1	0.783	0.889	18.987	0.072	0.072	0.000	0.000	0.000	0.000
96	C	96	PRO	0	0.008	-0.003	21.061	-0.001	-0.001	0.000	0.000	0.000	0.000
97	C	97	THR	0	0.004	0.012	17.387	-0.008	-0.008	0.000	0.000	0.000	0.000
98	C	98	ILE	0	-0.015	-0.011	17.922	0.016	0.016	0.000	0.000	0.000	0.000
99	C	99	ALA	0	0.010	0.018	15.588	-0.023	-0.023	0.000	0.000	0.000	0.000
100	C	100	ALA	0	0.011	-0.008	15.381	0.019	0.019	0.000	0.000	0.000	0.000
101	C	101	VAL	0	-0.019	-0.031	15.117	-0.013	-0.013	0.000	0.000	0.000	0.000
102	C	102	ASP	-1	-0.749	-0.890	15.370	0.005	0.005	0.000	0.000	0.000	0.000
103	C	103	GLY	0	-0.008	0.002	15.471	0.027	0.027	0.000	0.000	0.000	0.000
104	C	104	TYR	0	-0.026	-0.027	15.711	-0.008	-0.008	0.000	0.000	0.000	0.000
105	C	105	ALA	0	0.057	0.027	14.563	0.028	0.028	0.000	0.000	0.000	0.000
106	C	106	ILE	0	-0.026	-0.017	15.214	-0.035	-0.035	0.000	0.000	0.000	0.000
107	C	107	GLY	0	0.050	0.029	15.549	0.057	0.057	0.000	0.000	0.000	0.000
108	C	108	MET	0	-0.010	-0.003	11.856	-0.004	-0.004	0.000	0.000	0.000	0.000
109	C	109	GLY	0	0.012	0.009	13.061	-0.020	-0.020	0.000	0.000	0.000	0.000
110	C	110	PHE	0	0.001	-0.009	13.942	-0.061	-0.061	0.000	0.000	0.000	0.000
111	C	111	GLN	0	-0.009	-0.010	17.054	-0.023	-0.023	0.000	0.000	0.000	0.000
112	C	112	PHE	0	0.017	0.015	10.697	-0.019	-0.019	0.000	0.000	0.000	0.000
113	C	113	ALA	0	0.040	0.012	15.042	-0.043	-0.043	0.000	0.000	0.000	0.000
114	C	114	LEU	0	-0.080	-0.031	16.684	-0.025	-0.025	0.000	0.000	0.000	0.000
115	C	115	MET	0	-0.013	0.026	16.858	-0.011	-0.011	0.000	0.000	0.000	0.000
116	C	116	PHE	0	-0.033	-0.010	12.977	-0.018	-0.018	0.000	0.000	0.000	0.000
117	C	117	ASP	-1	-0.762	-0.847	18.990	-0.009	-0.009	0.000	0.000	0.000	0.000
118	C	118	GLN	0	-0.075	-0.047	21.182	0.007	0.007	0.000	0.000	0.000	0.000
119	C	119	ARG	1	0.849	0.902	19.082	-0.037	-0.037	0.000	0.000	0.000	0.000
120	C	120	LEU	0	-0.016	0.000	20.026	0.003	0.003	0.000	0.000	0.000	0.000
121	C	121	MET	0	-0.025	0.019	19.642	0.000	0.000	0.000	0.000	0.000	0.000
122	C	122	ALA	0	0.070	0.034	20.232	-0.006	-0.006	0.000	0.000	0.000	0.000
123	C	123	SER	0	-0.049	-0.046	21.896	0.011	0.011	0.000	0.000	0.000	0.000
124	C	124	THR	0	-0.019	-0.004	22.565	0.005	0.005	0.000	0.000	0.000	0.000
125	C	125	ALA	0	-0.036	-0.004	19.439	0.010	0.010	0.000	0.000	0.000	0.000
126	C	126	ASN	0	-0.056	-0.043	19.764	-0.006	-0.006	0.000	0.000	0.000	0.000
127	C	127	PHE	0	0.026	0.010	19.240	0.019	0.019	0.000	0.000	0.000	0.000
128	C	128	VAL	0	0.010	-0.010	19.846	-0.008	-0.008	0.000	0.000	0.000	0.000
129	C	129	MET	0	-0.017	0.019	20.039	0.033	0.033	0.000	0.000	0.000	0.000
130	C	130	PRO	0	-0.011	0.001	20.299	-0.015	-0.015	0.000	0.000	0.000	0.000
131	C	131	GLU	-1	-0.801	-0.935	20.028	0.217	0.217	0.000	0.000	0.000	0.000
132	C	132	LEU	0	0.038	0.016	22.499	-0.002	-0.002	0.000	0.000	0.000	0.000
133	C	133	LYS	1	0.959	0.985	24.872	-0.126	-0.126	0.000	0.000	0.000	0.000
134	C	134	HIS	0	-0.025	-0.010	21.425	-0.005	-0.005	0.000	0.000	0.000	0.000
135	C	135	GLY	0	-0.010	0.009	23.017	0.009	0.009	0.000	0.000	0.000	0.000
136	C	136	ILE	0	-0.039	-0.007	19.529	0.004	0.004	0.000	0.000	0.000	0.000
137	C	137	GLY	0	0.024	0.003	22.713	-0.013	-0.013	0.000	0.000	0.000	0.000
138	C	138	CYS	0	0.015	0.002	22.639	0.020	0.020	0.000	0.000	0.000	0.000
139	C	139	SER	0	-0.003	-0.001	24.249	-0.004	-0.004	0.000	0.000	0.000	0.000
140	C	140	VAL	0	0.063	0.036	19.726	-0.012	-0.012	0.000	0.000	0.000	0.000
141	C	141	GLY	0	0.055	0.013	21.795	-0.007	-0.007	0.000	0.000	0.000	0.000
142	C	142	ALA	0	0.003	-0.006	22.542	-0.013	-0.013	0.000	0.000	0.000	0.000
143	C	143	ALA	0	0.021	0.010	25.357	-0.011	-0.011	0.000	0.000	0.000	0.000
144	C	144	ILE	0	0.024	0.014	19.841	-0.010	-0.010	0.000	0.000	0.000	0.000
145	C	145	LEU	0	0.007	-0.006	23.946	-0.012	-0.012	0.000	0.000	0.000	0.000
146	C	146	GLY	0	-0.017	0.003	25.649	-0.008	-0.008	0.000	0.000	0.000	0.000
147	C	147	PHE	0	-0.025	-0.008	26.301	-0.007	-0.007	0.000	0.000	0.000	0.000
148	C	148	THR	0	-0.029	-0.007	23.628	-0.006	-0.006	0.000	0.000	0.000	0.000
149	C	149	HIS	1	0.781	0.864	24.949	-0.060	-0.060	0.000	0.000	0.000	0.000
150	C	150	GLY	0	0.060	0.051	29.270	-0.003	-0.003	0.000	0.000	0.000	0.000
151	C	151	PHE	0	0.017	-0.010	31.204	0.005	0.005	0.000	0.000	0.000	0.000
152	C	152	SER	0	0.037	0.008	32.871	0.004	0.004	0.000	0.000	0.000	0.000
153	C	153	THR	0	0.055	0.038	29.136	0.002	0.002	0.000	0.000	0.000	0.000
154	C	154	MET	0	-0.065	-0.005	27.821	0.006	0.006	0.000	0.000	0.000	0.000
155	C	155	GLN	0	0.010	-0.009	29.239	0.004	0.004	0.000	0.000	0.000	0.000
156	C	156	GLU	-1	-0.872	-0.883	31.585	0.060	0.060	0.000	0.000	0.000	0.000
157	C	157	ILE	0	-0.008	-0.001	25.261	0.005	0.005	0.000	0.000	0.000	0.000
158	C	158	ILE	0	-0.021	-0.021	24.880	0.008	0.008	0.000	0.000	0.000	0.000
159	C	159	TYR	0	-0.033	-0.024	27.590	0.004	0.004	0.000	0.000	0.000	0.000
160	C	160	GLN	0	-0.005	0.006	30.274	0.000	0.000	0.000	0.000	0.000	0.000
161	C	161	CYS	0	-0.121	-0.027	26.149	0.006	0.006	0.000	0.000	0.000	0.000
162	C	162	GLN	0	0.024	0.018	26.578	0.003	0.003	0.000	0.000	0.000	0.000
163	C	163	SER	0	-0.022	-0.015	24.093	0.011	0.011	0.000	0.000	0.000	0.000
164	C	164	LEU	0	-0.052	-0.021	24.090	-0.011	-0.011	0.000	0.000	0.000	0.000
165	C	165	ASP	-1	-0.749	-0.874	24.012	0.058	0.058	0.000	0.000	0.000	0.000
166	C	166	ALA	0	0.052	0.010	25.236	-0.002	-0.002	0.000	0.000	0.000	0.000
167	C	167	PRO	0	-0.014	-0.014	26.276	-0.002	-0.002	0.000	0.000	0.000	0.000
168	C	168	ARG	1	0.933	0.973	27.863	-0.064	-0.064	0.000	0.000	0.000	0.000
169	C	169	CYS	0	-0.014	-0.002	24.358	0.004	0.004	0.000	0.000	0.000	0.000
170	C	170	VAL	0	-0.018	-0.005	26.804	-0.003	-0.003	0.000	0.000	0.000	0.000
171	C	171	ASP	-1	-0.992	-0.986	29.267	0.037	0.037	0.000	0.000	0.000	0.000
172	C	172	TYR	0	-0.042	-0.069	28.014	0.002	0.002	0.000	0.000	0.000	0.000
173	C	173	ARG	1	0.925	0.963	28.969	-0.024	-0.024	0.000	0.000	0.000	0.000
174	C	174	LEU	0	-0.035	-0.023	23.629	0.000	0.000	0.000	0.000	0.000	0.000
175	C	175	VAL	0	-0.019	-0.008	22.035	0.000	0.000	0.000	0.000	0.000	0.000
176	C	176	ASN	0	-0.034	-0.015	24.437	0.000	0.000	0.000	0.000	0.000	0.000
177	C	177	GLN	0	0.019	-0.003	24.951	-0.005	-0.005	0.000	0.000	0.000	0.000
178	C	178	VAL	0	0.010	0.017	24.473	0.002	0.002	0.000	0.000	0.000	0.000
179	C	179	VAL	0	-0.046	-0.002	23.248	-0.003	-0.003	0.000	0.000	0.000	0.000
180	C	180	GLU	-1	-0.821	-0.908	24.364	0.011	0.011	0.000	0.000	0.000	0.000
181	C	181	SER	0	0.063	0.011	20.155	-0.003	-0.003	0.000	0.000	0.000	0.000
182	C	182	SER	0	-0.053	-0.026	20.346	-0.009	-0.009	0.000	0.000	0.000	0.000
183	C	183	ALA	0	0.014	0.013	22.146	-0.005	-0.005	0.000	0.000	0.000	0.000
184	C	184	LEU	0	-0.015	-0.010	17.655	-0.003	-0.003	0.000	0.000	0.000	0.000
185	C	185	LEU	0	0.024	0.008	15.323	-0.001	-0.001	0.000	0.000	0.000	0.000
186	C	186	ASP	-1	-0.816	-0.913	18.617	-0.054	-0.054	0.000	0.000	0.000	0.000
187	C	187	ALA	0	-0.043	-0.001	21.732	0.003	0.003	0.000	0.000	0.000	0.000
188	C	188	ALA	0	0.037	0.004	18.971	0.005	0.005	0.000	0.000	0.000	0.000
189	C	189	ILE	0	0.034	0.020	17.855	0.000	0.000	0.000	0.000	0.000	0.000
190	C	190	THR	0	-0.055	-0.030	20.820	0.005	0.005	0.000	0.000	0.000	0.000
191	C	191	GLN	0	-0.045	-0.039	23.505	0.005	0.005	0.000	0.000	0.000	0.000
192	C	192	ALA	0	0.013	0.007	20.542	0.003	0.003	0.000	0.000	0.000	0.000
193	C	193	HIS	1	0.856	0.915	22.582	0.045	0.045	0.000	0.000	0.000	0.000
194	C	194	VAL	0	-0.015	0.004	25.070	0.003	0.003	0.000	0.000	0.000	0.000
195	C	195	MET	0	-0.012	0.014	24.828	0.002	0.002	0.000	0.000	0.000	0.000
196	C	196	ALA	0	-0.002	0.013	23.701	0.001	0.001	0.000	0.000	0.000	0.000
197	C	197	SER	0	-0.090	-0.058	25.656	0.002	0.002	0.000	0.000	0.000	0.000
198	C	198	TYR	0	-0.009	0.001	28.923	0.003	0.003	0.000	0.000	0.000	0.000
199	C	199	PRO	0	0.012	-0.006	29.365	-0.002	-0.002	0.000	0.000	0.000	0.000
200	C	200	ALA	0	0.062	0.018	27.298	0.001	0.001	0.000	0.000	0.000	0.000
201	C	201	SER	0	-0.012	0.010	28.818	0.001	0.001	0.000	0.000	0.000	0.000
202	C	202	ALA	0	0.050	0.013	31.047	0.001	0.001	0.000	0.000	0.000	0.000
203	C	203	PHE	0	0.029	0.035	24.389	0.003	0.003	0.000	0.000	0.000	0.000
204	C	204	ILE	0	0.016	0.014	25.460	0.002	0.002	0.000	0.000	0.000	0.000
205	C	205	ASN	0	-0.021	-0.021	27.583	0.002	0.002	0.000	0.000	0.000	0.000
206	C	206	THR	0	-0.030	-0.022	30.616	0.003	0.003	0.000	0.000	0.000	0.000
207	C	207	LYS	1	0.851	0.936	20.458	0.034	0.034	0.000	0.000	0.000	0.000
208	C	208	ARG	1	0.954	0.981	26.225	0.014	0.014	0.000	0.000	0.000	0.000
209	C	209	ALA	0	-0.052	-0.030	27.564	0.004	0.004	0.000	0.000	0.000	0.000
210	C	210	VAL	0	-0.004	-0.006	26.946	0.004	0.004	0.000	0.000	0.000	0.000
211	C	211	ASN	0	0.019	-0.007	22.438	0.009	0.009	0.000	0.000	0.000	0.000
212	C	212	LYS	1	0.927	0.991	25.865	-0.004	-0.004	0.000	0.000	0.000	0.000
213	C	213	PRO	0	0.010	-0.006	27.726	0.004	0.004	0.000	0.000	0.000	0.000
214	C	214	PHE	0	0.054	0.036	22.237	0.006	0.006	0.000	0.000	0.000	0.000
215	C	215	ILE	0	0.026	0.006	22.340	0.009	0.009	0.000	0.000	0.000	0.000
216	C	216	HIS	0	-0.099	-0.058	24.375	0.003	0.003	0.000	0.000	0.000	0.000
217	C	217	LEU	0	0.020	0.025	25.157	0.004	0.004	0.000	0.000	0.000	0.000
218	C	218	LEU	0	-0.019	-0.010	19.932	0.010	0.010	0.000	0.000	0.000	0.000
219	C	219	GLU	-1	-0.829	-0.913	23.139	0.075	0.075	0.000	0.000	0.000	0.000
220	C	220	GLN	0	0.012	-0.001	24.944	0.006	0.006	0.000	0.000	0.000	0.000
221	C	221	THR	0	-0.042	-0.036	23.924	0.003	0.003	0.000	0.000	0.000	0.000
222	C	222	ARG	1	0.756	0.881	18.936	-0.086	-0.086	0.000	0.000	0.000	0.000
223	C	223	ASP	-1	-0.913	-0.957	23.798	0.075	0.075	0.000	0.000	0.000	0.000
224	C	224	ALA	0	-0.056	-0.030	27.140	0.001	0.001	0.000	0.000	0.000	0.000
225	C	225	SER	0	-0.030	-0.029	23.961	0.003	0.003	0.000	0.000	0.000	0.000
226	C	226	LYS	1	0.826	0.912	22.178	-0.112	-0.112	0.000	0.000	0.000	0.000
227	C	227	ALA	0	-0.019	-0.004	25.855	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	228	VAL	0	0.010	-0.001	27.956	-0.004	-0.004	0.000	0.000	0.000	0.000
229	C	229	HIS	0	0.031	0.007	24.295	-0.006	-0.006	0.000	0.000	0.000	0.000
230	C	230	LYS	1	0.966	0.992	27.425	-0.089	-0.089	0.000	0.000	0.000	0.000
231	C	231	ALA	0	-0.002	-0.002	29.263	-0.004	-0.004	0.000	0.000	0.000	0.000
232	C	232	ALA	0	-0.026	-0.007	28.643	-0.004	-0.004	0.000	0.000	0.000	0.000
233	C	233	PHE	0	-0.019	-0.020	24.103	-0.004	-0.004	0.000	0.000	0.000	0.000
234	C	234	GLN	0	-0.036	-0.008	29.596	-0.004	-0.004	0.000	0.000	0.000	0.000
235	C	235	ALA	0	-0.028	-0.005	32.816	-0.005	-0.005	0.000	0.000	0.000	0.000
236	C	236	ARG	1	0.852	0.914	26.900	-0.095	-0.095	0.000	0.000	0.000	0.000
237	C	237	ASP	-1	-0.877	-0.930	29.395	0.081	0.081	0.000	0.000	0.000	0.000
238	C	238	ALA	0	-0.075	-0.017	32.486	-0.006	-0.006	0.000	0.000	0.000	0.000

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