FMO DATABASE

FMODB ID: 2K13R

Calculation Name: 2DFA-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2DFA

Chain ID: A

ChEMBL ID:

UniProt ID: Q53WG6

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	250
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3115248.13938
FMO2-HF: Nuclear repulsion	3021889.425724
FMO2-HF: Total energy	-93358.713657
FMO2-MP2: Total energy	-93632.82342

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.
-10.532	-1.052	1.536	-4.383	-6.631	-0.017

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 : 0.034 / 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	A	3	VAL	0	-0.010	-0.005	3.082	-2.779	1.422	0.105	-2.334	-1.971	-0.001
4	A	4	ASP	-1	-0.730	-0.799	5.403	-0.581	-0.581	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.018	0.013	9.173	0.103	0.103	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.000	-0.003	11.765	0.060	0.060	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.059	0.017	15.056	0.018	0.018	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.872	-0.921	18.567	-0.164	-0.164	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.023	0.005	22.016	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.006	-0.019	24.453	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.877	-0.955	26.637	-0.118	-0.118	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.011	0.027	29.516	0.010	0.010	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.001	-0.009	32.556	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.032	0.010	35.790	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.015	-0.002	37.801	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.039	-0.014	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.007	-0.003	33.860	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.037	-0.035	28.388	0.010	0.010	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.094	0.053	27.724	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	HIS	1	0.751	0.845	25.568	0.172	0.172	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.761	-0.870	24.514	-0.198	-0.198	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.896	0.944	24.223	0.139	0.139	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.864	-0.942	24.501	-0.204	-0.204	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.005	0.009	19.419	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.005	-0.004	19.440	-0.041	-0.041	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.018	0.001	19.148	-0.036	-0.036	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.047	-0.017	16.846	-0.050	-0.050	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.024	0.002	14.498	-0.104	-0.104	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.001	-0.015	11.788	-0.052	-0.052	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.059	-0.065	13.654	0.078	0.078	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.014	0.014	15.931	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.087	-0.050	18.357	0.013	0.013	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.023	0.006	21.326	0.006	0.006	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.008	0.005	24.884	0.012	0.012	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.078	-0.046	27.980	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.021	0.016	30.511	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.061	-0.019	32.766	0.005	0.005	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.060	-0.021	27.930	0.012	0.012	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.064	0.010	31.913	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.043	0.038	31.283	0.001	0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.054	-0.006	32.130	0.006	0.006	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.092	0.017	34.185	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.012	0.009	34.509	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.818	0.903	32.278	0.102	0.102	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.026	0.040	29.386	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.024	-0.010	29.714	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.923	-0.967	30.607	-0.134	-0.134	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.047	0.023	26.454	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.007	0.000	25.993	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.885	0.950	26.312	0.101	0.101	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.002	0.011	25.021	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.045	0.000	22.362	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.856	0.941	22.218	0.120	0.120	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.077	-0.032	23.491	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.066	-0.034	20.587	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.014	0.012	19.028	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.034	-0.004	17.501	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.038	-0.021	16.344	0.053	0.053	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.035	0.009	18.210	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.027	0.011	20.369	0.014	0.014	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.016	-0.017	21.188	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.004	-0.012	22.786	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.017	0.010	24.779	0.005	0.005	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.036	-0.001	27.520	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.032	0.011	30.077	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.027	0.029	33.488	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.757	-0.876	35.662	-0.050	-0.050	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.032	0.023	35.702	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.022	-0.003	36.566	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.002	0.000	36.771	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.008	0.012	28.670	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.027	0.010	31.463	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.867	0.932	26.050	0.099	0.099	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.820	0.879	32.025	0.053	0.053	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.812	-0.907	34.089	-0.033	-0.033	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.004	0.009	35.098	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.037	-0.015	36.519	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.008	-0.001	35.030	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.003	0.011	37.300	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.040	0.002	35.347	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.888	-0.959	35.633	-0.018	-0.018	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.868	-0.935	37.544	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.024	-0.003	31.529	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.041	-0.013	32.744	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.006	0.000	33.583	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.850	-0.937	34.214	-0.047	-0.047	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.040	-0.026	28.370	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.011	0.005	30.586	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.041	-0.003	32.399	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.015	-0.022	30.227	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.025	0.014	26.800	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.027	0.019	29.135	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.009	0.013	31.977	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.010	0.008	25.152	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.051	-0.049	28.330	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.024	0.016	29.310	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.000	-0.017	30.105	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.019	0.020	24.767	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.967	1.000	28.198	0.069	0.069	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.061	-0.031	30.641	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.901	-0.956	28.647	-0.125	-0.125	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.024	-0.006	28.482	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.030	-0.023	23.220	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.004	0.000	21.388	0.013	0.013	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.007	0.003	22.895	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	106	HIS	1	0.786	0.862	14.334	0.295	0.295	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.029	0.020	17.418	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.025	0.026	19.570	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.882	0.947	17.791	0.178	0.178	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.001	0.025	21.378	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.898	0.945	23.545	0.095	0.095	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.060	-0.032	25.790	0.009	0.009	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.024	0.004	27.284	0.004	0.004	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.014	0.037	28.255	0.006	0.006	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.003	0.000	18.774	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.015	-0.021	25.357	0.008	0.008	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.839	0.919	27.277	0.034	0.034	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.044	0.012	25.873	0.006	0.006	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.074	-0.032	23.580	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.904	0.958	25.794	0.033	0.033	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.859	-0.903	29.123	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.834	0.878	27.218	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.874	-0.936	30.690	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.026	-0.031	29.710	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.029	-0.014	26.712	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.975	0.988	27.724	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.010	0.004	29.815	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.012	-0.001	25.705	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.005	0.005	25.870	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.013	-0.021	26.821	0.000	0.000	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.008	0.014	29.645	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.003	-0.010	23.559	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.859	0.924	26.872	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.057	-0.032	27.713	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.050	-0.016	27.389	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.816	-0.919	25.203	-0.053	-0.053	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.037	-0.019	25.367	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.050	-0.015	22.389	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.042	-0.022	20.757	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.087	-0.022	16.678	0.013	0.013	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.009	-0.002	18.762	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.002	-0.001	15.576	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.043	-0.035	16.732	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.042	0.019	16.690	0.000	0.000	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.010	0.008	14.551	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.011	0.009	17.195	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.045	-0.019	19.809	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.027	-0.002	22.723	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.018	0.000	21.353	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.786	-0.879	17.241	0.058	0.058	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.853	-0.920	20.939	0.028	0.028	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.827	-0.918	23.283	0.010	0.010	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.011	0.020	21.481	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.842	0.906	14.882	-0.065	-0.065	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.857	0.936	22.112	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.017	0.006	25.564	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.027	-0.014	23.913	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.014	0.011	21.965	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.916	0.964	12.554	0.096	0.096	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.033	-0.022	15.575	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.034	-0.016	11.944	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.039	-0.025	11.582	-0.012	-0.012	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.745	-0.891	11.589	-0.163	-0.163	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.023	-0.006	11.262	0.044	0.044	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.010	-0.035	13.309	-0.060	-0.060	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.075	0.038	12.928	0.035	0.035	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.768	-0.887	14.936	-0.205	-0.205	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.836	0.938	18.138	0.091	0.091	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.050	0.033	18.546	0.008	0.008	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.030	0.016	15.276	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.010	0.015	19.790	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.920	0.941	20.512	-0.030	-0.030	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.075	-0.035	20.613	0.007	0.007	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.034	0.011	18.303	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.048	-0.011	18.492	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.020	-0.013	18.423	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.034	0.019	21.554	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.040	0.004	24.345	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.906	0.983	26.187	0.077	0.077	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.031	0.003	28.173	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.021	0.008	28.064	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.046	-0.003	28.591	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.064	0.047	26.656	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.074	-0.052	24.543	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	TRP	0	-0.078	-0.045	23.135	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.013	0.003	19.266	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.036	-0.025	21.898	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.782	-0.900	22.053	-0.174	-0.174	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.010	0.001	19.596	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.862	-0.906	17.831	-0.277	-0.277	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.965	-0.994	17.204	-0.103	-0.103	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.001	0.002	16.642	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.034	0.013	13.724	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.927	0.968	12.435	0.116	0.116	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.841	0.922	12.583	0.116	0.116	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.019	0.006	10.542	0.069	0.069	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.022	0.008	7.178	0.059	0.059	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.753	0.867	7.395	0.164	0.164	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.044	-0.023	7.995	0.132	0.132	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.033	-0.011	3.189	-0.833	0.024	0.392	-0.250	-1.000	-0.001
201	A	201	LEU	0	-0.024	-0.017	3.431	-0.684	1.558	0.960	-1.112	-2.090	-0.013
202	A	202	GLU	-1	-0.880	-0.933	4.849	-0.404	-0.325	-0.001	0.019	-0.097	0.000
203	A	203	GLY	0	-0.035	0.006	6.579	-0.151	-0.151	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.873	0.926	7.392	-0.259	-0.259	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.002	-0.001	10.975	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.917	-0.956	13.853	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.056	-0.034	17.350	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.009	-0.013	20.090	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.852	-0.912	23.268	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.022	0.011	23.844	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.026	-0.012	20.707	0.006	0.006	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.820	-0.883	14.468	0.086	0.086	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.021	-0.002	15.681	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.034	-0.018	11.762	0.013	0.013	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.022	-0.017	10.280	-0.031	-0.031	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.958	0.979	7.188	-0.207	-0.207	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.006	-0.006	7.681	-0.106	-0.106	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.861	-0.910	6.805	0.203	0.203	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.077	-0.059	8.204	-0.211	-0.211	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.005	-0.004	8.574	0.127	0.127	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.025	-0.008	11.563	-0.040	-0.040	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.026	-0.013	14.276	0.009	0.009	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.085	-0.066	17.368	0.034	0.034	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.004	-0.009	20.573	0.009	0.009	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.735	-0.862	21.447	-0.147	-0.147	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.080	-0.076	24.919	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.027	0.010	25.650	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.052	0.028	23.966	0.006	0.006	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.041	0.051	21.999	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.001	-0.012	20.830	-0.028	-0.028	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.948	-0.970	20.852	-0.214	-0.214	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.018	0.011	17.692	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.002	-0.006	16.540	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.903	0.963	15.997	0.243	0.243	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.080	0.037	16.215	-0.060	-0.060	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.026	-0.023	11.904	-0.049	-0.049	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.874	0.940	11.794	0.757	0.757	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.883	-0.944	11.551	-0.624	-0.624	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.019	0.018	11.962	-0.074	-0.074	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.029	-0.025	6.740	-0.070	-0.070	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.896	-0.950	7.418	-1.589	-1.589	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.078	-0.040	9.086	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.041	-0.008	7.452	0.187	0.187	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.054	-0.020	5.754	0.107	0.107	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.070	-0.034	3.112	-3.445	-2.051	0.079	-0.470	-1.002	-0.002
246	A	246	GLU	-1	-0.904	-0.964	3.555	-0.653	0.054	0.001	-0.236	-0.471	0.000
247	A	247	VAL	0	0.025	0.014	5.470	-0.087	-0.087	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.862	0.922	7.512	1.258	1.258	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.021	0.006	9.318	0.019	0.019	0.000	0.000	0.000	0.000
250	A	250	PHE	-1	-0.888	-0.915	10.054	-0.249	-0.249	0.000	0.000	0.000	0.000

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