FMO DATABASE

FMODB ID: 8J1JY

Calculation Name: 3FOK-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3FOK

Chain ID: A

ChEMBL ID:

UniProt ID: Q8NTZ2

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	299
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4086848.025216
FMO2-HF: Nuclear repulsion	3973777.321417
FMO2-HF: Total energy	-113070.703799
FMO2-MP2: Total energy	-113396.358782

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
1.029	1.649	0	-0.23	-0.39	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / 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].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].
3	A	4	PRO	0	0.004	0.002	3.864	0.454	1.074	-0.230	-0.390
4	A	5	ILE	0	0.013	0.007	6.309	0.298	0.298	0.000	0.000
5	A	6	ILE	0	-0.052	-0.028	8.770	0.184	0.184	0.000	0.000
6	A	7	SER	0	0.016	0.015	11.221	-0.061	-0.061	0.000	0.000
7	A	8	PRO	0	0.040	-0.003	12.000	0.094	0.094	0.000	0.000
8	A	9	GLU	-1	-0.905	-0.962	14.735	-0.383	-0.383	0.000	0.000
9	A	10	SER	0	-0.003	0.002	15.240	0.068	0.068	0.000	0.000
10	A	11	PHE	0	0.025	0.005	13.139	0.053	0.053	0.000	0.000
11	A	12	GLU	-1	-0.846	-0.884	17.919	-0.164	-0.164	0.000	0.000
12	A	13	ALA	0	-0.003	-0.010	20.276	0.031	0.031	0.000	0.000
13	A	14	LEU	0	0.017	0.020	19.270	0.021	0.021	0.000	0.000
14	A	15	ARG	1	0.849	0.897	18.982	0.256	0.256	0.000	0.000
15	A	16	ARG	1	0.864	0.925	23.795	0.182	0.182	0.000	0.000
16	A	17	MET	0	-0.018	0.008	23.683	0.016	0.016	0.000	0.000
17	A	18	ARG	1	0.856	0.914	24.303	0.141	0.141	0.000	0.000
18	A	19	ALA	0	-0.058	-0.018	27.921	0.010	0.010	0.000	0.000
19	A	20	ALA	0	-0.014	-0.011	29.909	0.008	0.008	0.000	0.000
20	A	21	GLU	-1	-0.958	-0.970	29.401	-0.107	-0.107	0.000	0.000
21	A	22	PRO	0	0.036	0.015	30.041	-0.004	-0.004	0.000	0.000
22	A	23	THR	0	0.003	-0.010	30.967	0.000	0.000	0.000	0.000
23	A	24	MET	0	0.018	0.015	28.003	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.017	0.002	26.282	-0.005	-0.005	0.000	0.000
25	A	26	ALA	0	-0.009	-0.014	27.842	0.001	0.001	0.000	0.000
26	A	27	GLU	-1	-0.927	-0.960	30.338	-0.078	-0.078	0.000	0.000
27	A	28	ARG	1	0.948	0.960	22.493	0.158	0.158	0.000	0.000
28	A	29	PHE	0	-0.011	-0.004	26.393	-0.001	-0.001	0.000	0.000
29	A	30	LYS	1	0.878	0.936	27.441	0.063	0.063	0.000	0.000
30	A	31	GLN	0	-0.071	-0.027	28.232	0.009	0.009	0.000	0.000
31	A	32	ARG	1	0.818	0.943	24.213	0.071	0.071	0.000	0.000
32	A	33	ARG	1	0.848	0.918	23.183	0.079	0.079	0.000	0.000
33	A	34	LYS	1	0.937	0.981	25.523	0.057	0.057	0.000	0.000
34	A	35	ARG	1	0.831	0.898	23.301	0.022	0.022	0.000	0.000
35	A	36	GLU	-1	-0.894	-0.935	28.063	-0.017	-0.017	0.000	0.000
36	A	37	LEU	0	0.020	0.008	28.464	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.058	-0.034	28.270	0.002	0.002	0.000	0.000
38	A	39	GLY	0	0.061	0.039	27.559	-0.002	-0.002	0.000	0.000
39	A	40	GLU	-1	-0.881	-0.951	28.207	0.004	0.004	0.000	0.000
40	A	41	ASP	-1	-0.876	-0.943	26.753	0.029	0.029	0.000	0.000
41	A	42	GLY	0	-0.068	-0.028	29.736	0.002	0.002	0.000	0.000
42	A	43	LYS	1	0.933	0.977	26.367	-0.032	-0.032	0.000	0.000
43	A	44	LEU	0	-0.033	-0.015	25.322	-0.004	-0.004	0.000	0.000
44	A	45	PHE	0	-0.020	-0.004	17.012	0.003	0.003	0.000	0.000
45	A	46	ILE	0	-0.027	-0.013	21.247	-0.009	-0.009	0.000	0.000
46	A	47	VAL	0	0.012	0.008	16.245	0.008	0.008	0.000	0.000
47	A	48	ALA	0	-0.029	-0.030	19.457	-0.014	-0.014	0.000	0.000
48	A	49	ALA	0	0.033	-0.003	19.099	0.003	0.003	0.000	0.000
49	A	50	ASP	-1	-0.821	-0.922	21.199	-0.044	-0.044	0.000	0.000
50	A	51	HIS	0	-0.011	-0.011	22.238	-0.004	-0.004	0.000	0.000
51	A	52	PRO	0	0.056	0.018	22.055	0.003	0.003	0.000	0.000
52	A	53	ALA	0	0.020	0.022	25.098	0.003	0.003	0.000	0.000
53	A	54	ARG	1	0.851	0.947	28.101	0.022	0.022	0.000	0.000
54	A	55	GLY	0	0.006	-0.004	28.751	0.005	0.005	0.000	0.000
55	A	56	ALA	0	-0.107	-0.068	27.113	0.005	0.005	0.000	0.000
56	A	57	LEU	0	-0.024	-0.021	22.716	-0.002	-0.002	0.000	0.000
57	A	58	ALA	0	0.011	0.033	22.087	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.034	-0.018	18.642	-0.001	-0.001	0.000	0.000
59	A	60	GLY	0	0.009	0.011	21.763	0.010	0.010	0.000	0.000
60	A	61	ASP	-1	-0.925	-0.939	19.555	-0.018	-0.018	0.000	0.000
61	A	62	ASN	0	-0.041	-0.065	21.965	-0.005	-0.005	0.000	0.000
62	A	63	GLU	-1	-0.924	-0.963	22.902	-0.041	-0.041	0.000	0.000
63	A	64	THR	0	0.020	0.005	17.553	-0.018	-0.018	0.000	0.000
64	A	65	ALA	0	0.042	0.036	17.335	0.005	0.005	0.000	0.000
65	A	66	MET	0	-0.010	-0.006	17.542	0.005	0.005	0.000	0.000
66	A	67	ALA	0	-0.032	-0.007	19.260	-0.012	-0.012	0.000	0.000
67	A	68	ASN	0	0.021	0.026	15.631	-0.020	-0.020	0.000	0.000
68	A	69	ARG	1	0.959	0.956	17.020	0.113	0.113	0.000	0.000
69	A	70	TYR	0	0.026	0.017	14.952	-0.003	-0.003	0.000	0.000
70	A	71	GLU	-1	-0.923	-0.966	12.346	-0.276	-0.276	0.000	0.000
71	A	72	LEU	0	-0.065	-0.018	12.779	-0.005	-0.005	0.000	0.000
72	A	73	LEU	0	0.003	-0.008	14.634	0.005	0.005	0.000	0.000
73	A	74	GLU	-1	-0.786	-0.887	7.873	-1.058	-1.058	0.000	0.000
74	A	75	ARG	1	0.920	0.972	10.178	0.065	0.065	0.000	0.000
75	A	76	MET	0	-0.014	-0.007	11.198	0.058	0.058	0.000	0.000
76	A	77	ALA	0	0.031	0.011	10.773	0.034	0.034	0.000	0.000
77	A	78	ILE	0	-0.001	0.005	6.113	0.056	0.056	0.000	0.000
78	A	79	ALA	0	0.015	0.025	9.324	0.083	0.083	0.000	0.000
79	A	80	LEU	0	-0.003	-0.018	12.353	0.030	0.030	0.000	0.000
80	A	81	SER	0	-0.081	-0.056	9.735	0.007	0.007	0.000	0.000
81	A	82	ARG	1	0.806	0.903	7.969	-0.230	-0.230	0.000	0.000
82	A	83	PRO	0	0.017	0.007	12.440	-0.022	-0.022	0.000	0.000
83	A	84	GLY	0	0.071	0.023	15.766	0.020	0.020	0.000	0.000
84	A	85	VAL	0	-0.049	0.001	15.174	-0.004	-0.004	0.000	0.000
85	A	86	ASP	-1	-0.719	-0.848	18.152	-0.012	-0.012	0.000	0.000
86	A	87	GLY	0	0.031	0.016	20.641	-0.011	-0.011	0.000	0.000
87	A	88	VAL	0	-0.035	-0.006	19.148	0.005	0.005	0.000	0.000
88	A	89	LEU	0	-0.011	0.007	21.108	0.003	0.003	0.000	0.000
89	A	90	GLY	0	-0.014	-0.021	22.818	-0.004	-0.004	0.000	0.000
90	A	91	THR	0	-0.005	-0.024	24.331	0.007	0.007	0.000	0.000
91	A	92	PRO	0	0.075	0.008	25.685	-0.008	-0.008	0.000	0.000
92	A	93	ASP	-1	-0.848	-0.892	24.926	-0.099	-0.099	0.000	0.000
93	A	94	ILE	0	-0.017	0.001	20.174	-0.013	-0.013	0.000	0.000
94	A	95	ILE	0	-0.008	-0.003	21.405	-0.014	-0.014	0.000	0.000
95	A	96	ASP	-1	-0.841	-0.925	22.990	-0.101	-0.101	0.000	0.000
96	A	97	ASP	-1	-0.839	-0.913	19.961	-0.170	-0.170	0.000	0.000
97	A	98	LEU	0	0.012	-0.002	16.419	-0.019	-0.019	0.000	0.000
98	A	99	ALA	0	0.001	0.011	19.437	-0.008	-0.008	0.000	0.000
99	A	100	ALA	0	-0.029	-0.025	22.277	-0.002	-0.002	0.000	0.000
100	A	101	LEU	0	-0.094	-0.062	16.451	-0.005	-0.005	0.000	0.000
101	A	102	GLY	0	-0.034	-0.004	18.084	-0.019	-0.019	0.000	0.000
102	A	103	LEU	0	-0.015	-0.009	14.264	-0.004	-0.004	0.000	0.000
103	A	104	LEU	0	-0.024	-0.023	17.625	0.016	0.016	0.000	0.000
104	A	105	ASP	-1	-0.856	-0.928	20.282	-0.103	-0.103	0.000	0.000
105	A	106	ASP	-1	-0.884	-0.950	20.870	-0.058	-0.058	0.000	0.000
106	A	107	LYS	1	0.781	0.912	16.443	0.072	0.072	0.000	0.000
107	A	108	ILE	0	-0.030	-0.025	22.279	0.001	0.001	0.000	0.000
108	A	109	VAL	0	-0.032	-0.016	23.457	-0.004	-0.004	0.000	0.000
109	A	110	VAL	0	-0.001	-0.005	25.029	0.006	0.006	0.000	0.000
110	A	111	GLY	0	0.032	0.002	26.258	-0.006	-0.006	0.000	0.000
111	A	112	SER	0	-0.077	-0.057	28.025	0.007	0.007	0.000	0.000
112	A	113	MET	0	0.000	0.009	29.762	-0.003	-0.003	0.000	0.000
113	A	114	ASN	0	-0.024	-0.002	33.459	-0.003	-0.003	0.000	0.000
114	A	115	ARG	1	0.889	0.932	27.552	0.033	0.033	0.000	0.000
115	A	116	GLY	0	0.009	0.025	33.103	-0.001	-0.001	0.000	0.000
116	A	117	GLY	0	0.013	0.014	36.139	0.001	0.001	0.000	0.000
117	A	118	LEU	0	-0.029	-0.034	32.553	0.001	0.001	0.000	0.000
118	A	119	ARG	1	0.947	0.970	28.724	0.014	0.014	0.000	0.000
119	A	120	GLY	0	-0.047	-0.021	33.074	-0.002	-0.002	0.000	0.000
120	A	121	ALA	0	-0.019	0.014	35.663	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.014	-0.023	38.272	0.001	0.001	0.000	0.000
122	A	123	PHE	0	0.033	0.005	38.264	0.001	0.001	0.000	0.000
123	A	124	GLU	-1	-0.799	-0.893	35.245	-0.012	-0.012	0.000	0.000
124	A	125	MET	0	0.005	0.008	38.217	0.001	0.001	0.000	0.000
125	A	126	ASP	-1	-0.868	-0.897	40.820	-0.017	-0.017	0.000	0.000
126	A	127	ASP	-1	-0.826	-0.902	35.647	-0.023	-0.023	0.000	0.000
127	A	128	ARG	1	0.859	0.893	38.520	0.020	0.020	0.000	0.000
128	A	129	TYR	0	0.049	-0.011	36.986	-0.002	-0.002	0.000	0.000
129	A	130	THR	0	-0.045	-0.023	34.078	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.006	0.013	32.328	-0.004	-0.004	0.000	0.000
131	A	132	TYR	0	-0.024	-0.006	27.088	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.041	0.024	33.188	0.002	0.002	0.000	0.000
133	A	134	VAL	0	0.131	0.038	35.799	-0.003	-0.003	0.000	0.000
134	A	135	SER	0	-0.025	0.001	37.147	-0.002	-0.002	0.000	0.000
135	A	136	SER	0	0.001	-0.011	34.381	-0.003	-0.003	0.000	0.000
136	A	137	MET	0	-0.040	0.009	31.728	-0.003	-0.003	0.000	0.000
137	A	138	VAL	0	0.044	0.028	33.289	-0.002	-0.002	0.000	0.000
138	A	139	ASP	-1	-0.954	-0.974	35.606	-0.054	-0.054	0.000	0.000
139	A	140	ARG	1	0.851	0.924	29.559	0.072	0.072	0.000	0.000
140	A	141	GLY	0	-0.004	0.004	30.855	-0.004	-0.004	0.000	0.000
141	A	142	VAL	0	-0.077	-0.026	28.736	-0.002	-0.002	0.000	0.000
142	A	143	ASP	-1	-0.774	-0.895	27.585	-0.044	-0.044	0.000	0.000
143	A	144	PHE	0	-0.001	-0.009	28.995	0.005	0.005	0.000	0.000
144	A	145	ALA	0	0.006	0.005	30.237	-0.005	-0.005	0.000	0.000
145	A	146	LYS	1	0.869	0.951	28.453	0.024	0.024	0.000	0.000
146	A	147	THR	0	0.037	0.005	31.694	-0.004	-0.004	0.000	0.000
147	A	148	LEU	0	-0.106	-0.039	31.897	0.003	0.003	0.000	0.000
148	A	149	VAL	0	0.012	0.000	34.103	-0.002	-0.002	0.000	0.000
149	A	150	ARG	1	0.800	0.902	34.621	0.013	0.013	0.000	0.000
150	A	151	ILE	0	0.018	-0.002	38.316	-0.002	-0.002	0.000	0.000
151	A	152	ASN	0	0.020	0.006	41.943	0.003	0.003	0.000	0.000
152	A	153	LEU	0	0.039	0.001	43.676	-0.001	-0.001	0.000	0.000
153	A	154	SER	0	-0.094	-0.025	46.602	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.806	-0.893	44.437	-0.009	-0.009	0.000	0.000
155	A	156	ALA	0	0.024	-0.002	46.603	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.014	0.008	44.654	-0.001	-0.001	0.000	0.000
157	A	158	THR	0	0.051	0.015	43.470	-0.001	-0.001	0.000	0.000
158	A	159	ALA	0	-0.018	-0.004	44.541	0.000	0.000	0.000	0.000
159	A	160	PRO	0	0.012	0.006	45.130	0.000	0.000	0.000	0.000
160	A	161	THR	0	0.016	0.012	39.814	-0.002	-0.002	0.000	0.000
161	A	162	LEU	0	-0.021	-0.007	42.237	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.932	-0.960	44.240	-0.012	-0.012	0.000	0.000
163	A	164	ALA	0	-0.005	-0.007	42.011	-0.001	-0.001	0.000	0.000
164	A	165	THR	0	0.015	-0.005	39.288	-0.002	-0.002	0.000	0.000
165	A	166	ALA	0	0.000	0.008	41.237	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.074	-0.039	44.006	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.043	0.025	38.582	-0.001	-0.001	0.000	0.000
168	A	169	VAL	0	0.020	0.009	39.826	-0.001	-0.001	0.000	0.000
169	A	170	ASN	0	-0.017	0.006	41.261	0.001	0.001	0.000	0.000
170	A	171	GLU	-1	-0.973	-0.995	41.324	-0.025	-0.025	0.000	0.000
171	A	172	ALA	0	-0.009	-0.011	37.804	-0.001	-0.001	0.000	0.000
172	A	173	ALA	0	0.019	0.020	39.548	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.033	-0.010	41.894	0.000	0.000	0.000	0.000
174	A	175	ALA	0	-0.071	-0.029	39.715	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.067	-0.033	39.748	-0.002	-0.002	0.000	0.000
176	A	177	LEU	0	-0.021	-0.006	33.214	-0.001	-0.001	0.000	0.000
177	A	178	PRO	0	-0.023	-0.008	33.140	0.002	0.002	0.000	0.000
178	A	179	ILE	0	0.039	0.012	34.019	-0.003	-0.003	0.000	0.000
179	A	180	MET	0	-0.042	-0.010	27.719	0.003	0.003	0.000	0.000
180	A	181	LEU	0	0.017	0.004	33.086	-0.003	-0.003	0.000	0.000
181	A	182	GLU	-1	-0.795	-0.912	29.675	-0.003	-0.003	0.000	0.000
182	A	183	PRO	0	-0.006	0.009	33.588	-0.002	-0.002	0.000	0.000
183	A	184	PHE	0	0.014	-0.003	31.535	0.002	0.002	0.000	0.000
184	A	185	MET	0	0.030	0.054	37.494	-0.002	-0.002	0.000	0.000
185	A	186	SER	0	-0.022	-0.031	37.497	0.001	0.001	0.000	0.000
186	A	187	ASN	0	0.004	-0.001	40.223	0.000	0.000	0.000	0.000
187	A	188	TRP	0	-0.052	-0.033	40.232	0.001	0.001	0.000	0.000
188	A	189	VAL	0	0.019	-0.004	40.507	0.001	0.001	0.000	0.000
189	A	190	ASN	0	-0.045	-0.028	40.647	0.000	0.000	0.000	0.000
190	A	191	GLY	0	-0.006	-0.011	41.242	-0.001	-0.001	0.000	0.000
191	A	192	LYS	1	0.928	0.970	35.647	-0.004	-0.004	0.000	0.000
192	A	193	VAL	0	0.059	0.041	36.729	0.001	0.001	0.000	0.000
193	A	194	VAL	0	-0.052	-0.019	36.043	0.001	0.001	0.000	0.000
194	A	195	ASN	0	0.008	-0.006	32.992	-0.003	-0.003	0.000	0.000
195	A	196	ASP	-1	-0.839	-0.905	36.705	0.016	0.016	0.000	0.000
196	A	197	LEU	0	-0.017	-0.023	32.472	-0.001	-0.001	0.000	0.000
197	A	198	SER	0	-0.013	-0.007	36.782	0.002	0.002	0.000	0.000
198	A	199	THR	0	0.042	-0.028	39.443	-0.001	-0.001	0.000	0.000
199	A	200	ASP	-1	-0.875	-0.953	40.410	0.014	0.014	0.000	0.000
200	A	201	ALA	0	-0.012	0.016	40.640	-0.002	-0.002	0.000	0.000
201	A	202	VAL	0	0.018	0.003	36.586	-0.002	-0.002	0.000	0.000
202	A	203	ILE	0	0.032	0.047	39.293	-0.002	-0.002	0.000	0.000
203	A	204	GLN	0	-0.012	-0.008	41.955	-0.001	-0.001	0.000	0.000
204	A	205	SER	0	-0.109	-0.079	39.257	-0.002	-0.002	0.000	0.000
205	A	206	VAL	0	0.037	0.013	38.288	-0.002	-0.002	0.000	0.000
206	A	207	ALA	0	-0.008	-0.001	40.835	-0.001	-0.001	0.000	0.000
207	A	208	ILE	0	-0.058	-0.021	43.639	-0.001	-0.001	0.000	0.000
208	A	209	ALA	0	0.001	-0.009	39.598	-0.001	-0.001	0.000	0.000
209	A	210	ALA	0	0.022	0.006	41.706	-0.002	-0.002	0.000	0.000
210	A	211	GLY	0	-0.037	-0.012	42.688	-0.001	-0.001	0.000	0.000
211	A	212	LEU	0	-0.078	-0.034	41.526	-0.001	-0.001	0.000	0.000
212	A	213	GLY	0	0.054	0.020	43.585	-0.001	-0.001	0.000	0.000
213	A	214	ASN	0	-0.097	-0.050	45.302	0.001	0.001	0.000	0.000
214	A	215	ASP	-1	-0.826	-0.912	45.299	-0.009	-0.009	0.000	0.000
215	A	216	SER	0	-0.002	-0.020	42.870	-0.001	-0.001	0.000	0.000
216	A	217	SER	0	-0.075	-0.040	42.694	0.001	0.001	0.000	0.000
217	A	218	TYR	0	0.032	0.011	37.691	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.030	0.000	37.283	-0.001	-0.001	0.000	0.000
219	A	220	TRP	0	-0.007	-0.005	30.857	0.003	0.003	0.000	0.000
220	A	221	MET	0	0.019	0.018	34.688	-0.002	-0.002	0.000	0.000
221	A	222	LYS	1	0.820	0.918	26.526	0.010	0.010	0.000	0.000
222	A	223	LEU	0	0.061	0.009	31.515	-0.001	-0.001	0.000	0.000
223	A	224	PRO	0	-0.026	-0.007	30.193	0.002	0.002	0.000	0.000
224	A	225	VAL	0	0.026	0.006	28.447	-0.001	-0.001	0.000	0.000
225	A	226	VAL	0	-0.007	-0.001	31.133	0.002	0.002	0.000	0.000
226	A	227	GLU	-1	-0.914	-0.955	34.283	0.039	0.039	0.000	0.000
227	A	228	GLU	-1	-0.911	-0.956	36.912	0.022	0.022	0.000	0.000
228	A	229	MET	0	0.056	0.023	32.430	-0.003	-0.003	0.000	0.000
229	A	230	GLU	-1	-0.961	-0.970	36.883	0.029	0.029	0.000	0.000
230	A	231	ARG	1	0.927	0.979	38.973	-0.021	-0.021	0.000	0.000
231	A	232	VAL	0	-0.037	-0.022	36.987	-0.002	-0.002	0.000	0.000
232	A	233	MET	0	-0.035	-0.029	35.092	-0.002	-0.002	0.000	0.000
233	A	234	GLU	-1	-0.968	-0.964	38.917	0.017	0.017	0.000	0.000
234	A	235	SER	0	-0.029	-0.019	40.892	-0.002	-0.002	0.000	0.000
235	A	236	THR	0	-0.058	-0.025	39.320	-0.002	-0.002	0.000	0.000
236	A	237	THR	0	0.001	0.001	41.174	0.001	0.001	0.000	0.000
237	A	238	MET	0	-0.044	-0.016	38.137	0.000	0.000	0.000	0.000
238	A	239	PRO	0	-0.015	0.009	33.995	0.002	0.002	0.000	0.000
239	A	240	THR	0	0.048	0.013	32.258	-0.002	-0.002	0.000	0.000
240	A	241	LEU	0	-0.066	-0.015	27.239	0.003	0.003	0.000	0.000
241	A	242	LEU	0	0.033	0.017	27.099	-0.002	-0.002	0.000	0.000
242	A	243	LEU	0	-0.041	-0.016	25.725	-0.002	-0.002	0.000	0.000
243	A	244	GLY	0	0.037	-0.002	23.672	0.004	0.004	0.000	0.000
244	A	245	GLY	0	-0.101	-0.063	23.730	-0.004	-0.004	0.000	0.000
245	A	246	GLU	-1	-0.893	-0.949	24.149	0.032	0.032	0.000	0.000
246	A	247	GLY	0	0.011	0.001	22.866	0.001	0.001	0.000	0.000
247	A	248	GLY	0	0.060	0.054	23.576	0.006	0.006	0.000	0.000
248	A	249	ASN	0	-0.124	-0.108	24.106	0.006	0.006	0.000	0.000
249	A	250	ASP	-1	-0.812	-0.890	25.591	0.070	0.070	0.000	0.000
250	A	251	PRO	0	-0.025	0.000	20.131	0.005	0.005	0.000	0.000
251	A	252	ASP	-1	-0.891	-0.944	21.353	0.166	0.166	0.000	0.000
252	A	253	ALA	0	-0.026	-0.030	23.049	-0.008	-0.008	0.000	0.000
253	A	254	THR	0	-0.008	0.005	23.051	-0.008	-0.008	0.000	0.000
254	A	255	PHE	0	0.022	0.015	17.463	-0.007	-0.007	0.000	0.000
255	A	256	ALA	0	0.041	0.027	23.429	-0.006	-0.006	0.000	0.000
256	A	257	SER	0	-0.051	-0.038	26.727	-0.009	-0.009	0.000	0.000
257	A	258	TRP	0	-0.001	-0.021	20.507	-0.005	-0.005	0.000	0.000
258	A	259	GLU	-1	-0.914	-0.951	25.860	0.085	0.085	0.000	0.000
259	A	260	HIS	0	0.033	0.024	27.354	-0.002	-0.002	0.000	0.000
260	A	261	ALA	0	0.032	0.016	30.125	-0.005	-0.005	0.000	0.000
261	A	262	LEU	0	-0.040	-0.033	25.204	-0.006	-0.006	0.000	0.000
262	A	263	THR	0	-0.123	-0.064	29.843	-0.003	-0.003	0.000	0.000
263	A	264	LEU	0	-0.042	0.000	32.793	-0.003	-0.003	0.000	0.000
264	A	265	PRO	0	0.014	-0.010	34.944	-0.001	-0.001	0.000	0.000
265	A	266	GLY	0	0.011	0.010	36.403	-0.001	-0.001	0.000	0.000
266	A	267	VAL	0	0.004	0.014	30.227	-0.003	-0.003	0.000	0.000
267	A	268	ARG	1	0.830	0.897	30.497	-0.010	-0.010	0.000	0.000
268	A	269	GLY	0	0.050	0.021	26.739	0.000	0.000	0.000	0.000
269	A	270	LEU	0	0.016	0.018	21.748	0.001	0.001	0.000	0.000
270	A	271	THR	0	-0.018	-0.008	23.526	-0.009	-0.009	0.000	0.000
271	A	272	VAL	0	-0.001	0.009	20.125	-0.003	-0.003	0.000	0.000
272	A	273	GLY	0	0.005	0.001	19.480	-0.009	-0.009	0.000	0.000
273	A	274	ARG	1	0.858	0.930	18.511	-0.004	-0.004	0.000	0.000
274	A	275	THR	0	0.089	0.060	18.516	0.005	0.005	0.000	0.000
275	A	276	LEU	0	0.003	0.009	15.747	0.019	0.019	0.000	0.000
276	A	277	LEU	0	-0.009	-0.003	13.681	0.013	0.013	0.000	0.000
277	A	278	TYR	0	-0.042	-0.049	13.392	-0.016	-0.016	0.000	0.000
278	A	279	PRO	0	0.054	0.040	12.485	-0.013	-0.013	0.000	0.000
279	A	280	GLN	0	0.015	0.013	15.126	-0.006	-0.006	0.000	0.000
280	A	281	ASP	-1	-0.901	-0.949	13.363	0.318	0.318	0.000	0.000
281	A	282	GLY	0	-0.036	-0.030	9.950	-0.045	-0.045	0.000	0.000
282	A	283	ASP	-1	-0.891	-0.955	8.269	1.133	1.133	0.000	0.000
283	A	284	VAL	0	0.017	0.000	8.617	-0.085	-0.085	0.000	0.000
284	A	285	ALA	0	-0.020	-0.014	6.734	-0.078	-0.078	0.000	0.000
285	A	286	ALA	0	0.039	0.038	8.730	-0.069	-0.069	0.000	0.000
286	A	287	ALA	0	0.014	0.006	11.082	-0.072	-0.072	0.000	0.000
287	A	288	VAL	0	-0.015	-0.024	12.236	-0.042	-0.042	0.000	0.000
288	A	289	ASP	-1	-0.774	-0.875	11.316	0.266	0.266	0.000	0.000
289	A	290	THR	0	-0.090	-0.022	14.376	-0.021	-0.021	0.000	0.000
290	A	291	ALA	0	0.037	0.010	17.101	-0.019	-0.019	0.000	0.000
291	A	292	ALA	0	-0.009	0.001	16.638	-0.016	-0.016	0.000	0.000
292	A	293	ARG	1	0.895	0.942	15.063	-0.240	-0.240	0.000	0.000
293	A	294	LEU	0	-0.008	0.009	19.972	-0.004	-0.004	0.000	0.000
294	A	295	VAL	0	-0.078	-0.025	21.943	-0.011	-0.011	0.000	0.000
295	A	296	HIS	1	0.852	0.917	21.616	-0.037	-0.037	0.000	0.000
296	A	297	THR	0	0.018	0.025	22.254	0.006	0.006	0.000	0.000
297	A	298	ASP	-1	-0.983	-1.020	20.390	0.087	0.087	0.000	0.000
298	A	299	ILE	0	-0.046	-0.010	23.748	0.001	0.001	0.000	0.000
299	A	300	NME	0	-0.030	-0.008	27.026	-0.003	-0.003	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )