FMO DATABASE

FMODB ID: 667KZ

Calculation Name: 2DFA-A-Xray372

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: 2023-03-13

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3116831.834449
FMO2-HF: Nuclear repulsion	3023473.050203
FMO2-HF: Total energy	-93358.784246
FMO2-MP2: Total energy	-93632.930086

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.
-9.5	-0.459	1.534	-4.063	-6.511	-0.023

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 : 0.012 / q_NPA : 0.000

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	-0.004	0.000	3.083	-2.107	1.292	0.096	-1.811	-1.684	-0.005
4	A	4	ASP	-1	-0.746	-0.813	5.403	-0.353	-0.353	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.028	0.020	9.174	0.046	0.046	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.011	-0.010	11.766	0.063	0.063	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.070	0.025	15.057	0.000	0.000	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.858	-0.915	18.567	-0.117	-0.117	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.008	-0.002	22.016	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.006	-0.020	24.453	0.011	0.011	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.880	-0.961	26.638	-0.088	-0.088	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.028	0.038	29.516	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.000	-0.012	32.556	0.004	0.004	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.025	0.008	35.791	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.013	-0.004	37.801	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.038	-0.014	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.009	-0.005	33.861	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.046	-0.040	28.393	0.006	0.006	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.033	0.028	27.705	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.044	-0.022	25.572	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.802	-0.896	24.513	-0.142	-0.142	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.884	0.935	24.223	0.104	0.104	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.847	-0.931	24.501	-0.157	-0.157	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.001	0.004	19.424	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.011	-0.010	19.440	-0.032	-0.032	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.022	-0.001	19.148	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.041	-0.013	16.702	-0.040	-0.040	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.020	0.005	14.498	-0.096	-0.096	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.004	-0.018	11.788	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.079	-0.078	13.658	0.087	0.087	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.033	0.025	15.932	-0.017	-0.017	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.099	-0.056	18.359	0.024	0.024	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.024	0.007	21.326	0.000	0.000	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.004	0.010	24.885	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.089	-0.053	27.980	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.025	0.019	30.512	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.064	-0.021	32.766	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.059	-0.021	27.927	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.076	0.016	31.913	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.041	0.038	31.283	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.059	-0.008	32.131	0.005	0.005	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.092	0.016	34.185	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.009	0.007	34.509	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.824	0.906	32.278	0.068	0.068	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.028	0.040	29.387	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.027	-0.012	29.715	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.924	-0.967	30.607	-0.083	-0.083	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.053	0.026	26.455	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.001	-0.004	25.993	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.890	0.951	26.312	0.050	0.050	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.007	0.015	25.021	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.041	0.001	22.358	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.851	0.936	22.218	0.039	0.039	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.072	-0.030	23.602	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.056	-0.028	20.506	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.019	0.010	19.139	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.028	-0.001	17.501	-0.024	-0.024	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.056	-0.032	16.345	0.041	0.041	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.049	0.017	18.210	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.010	0.002	20.369	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.008	-0.012	21.189	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.011	-0.014	22.786	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.017	0.010	24.779	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.049	0.004	27.521	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.024	0.009	30.078	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.028	0.028	33.489	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.758	-0.876	35.663	-0.039	-0.039	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	-0.004	36.566	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.003	0.001	36.772	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.022	0.019	28.675	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.013	0.004	31.463	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.873	0.932	26.049	0.084	0.084	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.818	0.879	32.026	0.040	0.040	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.811	-0.907	34.090	-0.026	-0.026	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.006	0.008	35.099	0.000	0.000	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.036	-0.015	36.520	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.008	0.000	35.031	0.001	0.001	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.002	0.012	37.301	0.001	0.001	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.036	0.001	35.348	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.888	-0.959	35.634	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.867	-0.935	37.545	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.022	-0.002	31.530	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.040	-0.014	32.745	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.003	-0.002	33.584	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.848	-0.936	34.214	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.033	-0.024	28.370	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.007	0.002	30.587	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.047	-0.005	32.400	0.000	0.000	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.012	-0.021	30.229	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.026	0.015	26.801	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.019	0.015	29.136	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.000	0.017	31.978	0.000	0.000	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.010	0.009	25.154	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.055	-0.052	28.331	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.021	0.014	29.311	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.010	-0.012	30.106	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.015	0.018	24.768	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.964	0.997	28.199	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.059	-0.030	30.642	0.003	0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.898	-0.954	28.647	-0.051	-0.051	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.024	-0.007	28.488	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.031	-0.022	23.220	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.008	-0.002	21.389	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.025	0.013	22.896	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	106	HIS	1	0.796	0.876	14.335	0.127	0.127	0.000	0.000	0.000	0.000
107	A	107	HIS	0	0.021	0.013	17.418	0.017	0.017	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.035	0.033	19.571	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.879	0.946	17.790	0.136	0.136	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.004	0.026	21.379	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.900	0.947	23.545	0.067	0.067	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.050	-0.026	25.793	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.019	0.003	27.285	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.015	0.038	28.255	0.004	0.004	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.001	-0.001	18.775	0.009	0.009	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.014	-0.020	25.357	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.841	0.920	27.277	0.024	0.024	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.043	0.011	25.874	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.077	-0.034	23.581	0.005	0.005	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.906	0.959	25.795	0.030	0.030	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.857	-0.901	29.123	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.831	0.878	27.218	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.874	-0.936	30.690	0.004	0.004	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.024	-0.029	29.711	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.025	-0.012	26.713	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.972	0.986	27.725	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.015	0.002	29.815	0.002	0.002	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.023	0.003	25.706	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.005	0.000	25.871	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.008	-0.019	26.822	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.006	0.014	29.646	0.002	0.002	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.006	-0.007	23.559	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.845	0.918	26.873	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.048	-0.029	27.714	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.051	-0.015	27.390	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.814	-0.918	25.204	0.029	0.029	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.034	-0.017	25.368	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.049	-0.015	22.388	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.044	-0.023	20.756	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.104	-0.031	16.679	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.016	0.004	18.763	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.001	-0.005	15.577	0.012	0.012	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.047	-0.034	16.732	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.054	0.024	16.691	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.006	0.006	14.551	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.009	0.008	17.195	-0.009	-0.009	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.040	-0.016	19.809	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.025	-0.001	22.723	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.029	0.003	21.353	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.791	-0.881	17.241	0.051	0.051	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.856	-0.921	20.939	0.023	0.023	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.826	-0.917	23.283	0.019	0.019	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.018	0.022	21.481	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.833	0.901	14.882	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.858	0.937	22.112	-0.016	-0.016	0.000	0.000	0.000	0.000
156	A	156	ALA	0	-0.012	0.008	25.564	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.030	-0.015	23.913	0.000	0.000	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.011	0.013	21.964	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.937	0.976	12.572	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.021	-0.018	15.575	-0.013	-0.013	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.051	-0.027	11.944	0.025	0.025	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.030	-0.020	11.582	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.750	-0.894	11.590	-0.121	-0.121	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.021	-0.004	11.262	0.029	0.029	0.000	0.000	0.000	0.000
165	A	165	PHE	0	-0.009	-0.034	13.310	-0.045	-0.045	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.071	0.036	12.928	0.026	0.026	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.760	-0.883	14.936	-0.208	-0.208	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.843	0.941	18.138	0.111	0.111	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.044	0.031	18.546	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.024	0.013	15.276	0.002	0.002	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.014	0.017	19.790	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.920	0.940	20.511	0.043	0.043	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.074	-0.035	20.612	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.030	0.010	18.302	0.006	0.006	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.047	-0.011	18.492	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.021	-0.014	18.423	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.033	0.020	21.554	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.041	0.004	24.345	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.914	0.985	26.185	0.086	0.086	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.030	0.003	28.173	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.023	0.007	28.063	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.047	-0.003	28.591	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.061	0.045	26.657	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.074	-0.052	24.543	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	TRP	0	-0.075	-0.043	23.134	0.000	0.000	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.012	0.002	19.266	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.035	-0.024	21.898	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.781	-0.898	22.052	-0.210	-0.210	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.019	0.006	19.594	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.865	-0.908	17.830	-0.319	-0.319	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.968	-0.995	17.204	-0.182	-0.182	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.001	0.003	16.642	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.031	0.012	13.723	-0.024	-0.024	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.932	0.970	12.434	0.189	0.189	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.839	0.922	12.583	0.158	0.158	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.017	0.006	10.542	0.051	0.051	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.021	0.007	7.179	0.030	0.030	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.756	0.868	7.395	0.309	0.309	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.044	-0.023	7.995	0.099	0.099	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.038	-0.014	3.189	-0.862	0.003	0.390	-0.251	-1.004	-0.001
201	A	201	LEU	0	-0.023	-0.017	3.431	-0.817	1.417	0.957	-1.106	-2.085	-0.013
202	A	202	GLU	-1	-0.880	-0.933	4.849	-0.789	-0.715	-0.002	0.019	-0.091	0.000
203	A	203	GLY	0	-0.040	0.003	6.579	-0.106	-0.106	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.876	0.926	7.391	0.015	0.015	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.005	-0.001	10.974	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.912	-0.953	13.853	-0.103	-0.103	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.055	-0.035	17.350	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.008	-0.013	20.090	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.850	-0.911	23.268	-0.045	-0.045	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.022	0.011	23.843	0.005	0.005	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.026	-0.011	20.706	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.822	-0.884	14.468	-0.092	-0.092	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.016	0.000	15.680	0.007	0.007	0.000	0.000	0.000	0.000
214	A	214	ALA	0	-0.034	-0.018	11.761	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.023	-0.016	10.280	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.958	0.979	7.188	-0.201	-0.201	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.010	-0.003	7.681	-0.082	-0.082	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.867	-0.914	6.806	0.276	0.276	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.092	-0.069	8.205	-0.168	-0.168	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.002	0.001	8.574	0.094	0.094	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.023	-0.008	11.563	-0.025	-0.025	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.027	-0.011	14.272	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.064	-0.046	17.368	0.035	0.035	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.036	-0.009	20.635	0.012	0.012	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.836	-0.910	21.702	-0.116	-0.116	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.063	-0.056	24.376	0.017	0.017	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.030	0.002	25.625	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.056	0.025	23.970	0.009	0.009	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.020	0.023	21.943	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.017	-0.001	20.830	-0.029	-0.029	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.945	-0.971	20.851	-0.207	-0.207	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.016	0.010	17.692	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.005	-0.009	16.541	-0.043	-0.043	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.906	0.965	15.997	0.211	0.211	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.081	0.038	16.214	-0.057	-0.057	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.031	-0.025	11.904	-0.061	-0.061	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.870	0.938	11.793	0.544	0.544	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.880	-0.943	11.480	-0.585	-0.585	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.020	0.019	11.962	-0.084	-0.084	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.034	-0.027	6.739	-0.118	-0.118	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.898	-0.952	7.342	-1.404	-1.404	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.074	-0.038	8.845	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.040	-0.008	7.452	0.152	0.152	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.054	-0.020	5.785	-0.042	-0.042	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.068	-0.033	3.000	-3.745	-2.022	0.093	-0.652	-1.163	-0.004
246	A	246	GLU	-1	-0.900	-0.961	3.284	1.166	1.929	0.001	-0.254	-0.510	0.000
247	A	247	VAL	0	0.040	0.021	5.328	-0.200	-0.217	-0.001	-0.008	0.026	0.000
248	A	248	ARG	1	0.869	0.927	7.514	0.488	0.488	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.049	0.024	9.318	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.059	-0.008	10.058	0.123	0.123	0.000	0.000	0.000	0.000

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