FMO DATABASE

FMODB ID: R5M68

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	OptAll
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	-3121846.285812
FMO2-HF: Nuclear repulsion	3028485.973929
FMO2-HF: Total energy	-93360.311883
FMO2-MP2: Total energy	-93634.34847

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.
-9.201	-2.419	5.235	-4.056	-7.961	-0.014

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 : 0.017 / q_NPA : 0.017

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	-0.002	0.001	3.123	-2.016	1.652	0.093	-2.016	-1.745	0.000
4	A	4	ASP	-1	-0.769	-0.813	5.564	-0.616	-0.616	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.043	0.025	9.390	0.154	0.154	0.000	0.000	0.000	0.000
6	A	6	ASN	0	-0.005	-0.014	11.999	0.004	0.004	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.089	0.039	15.327	0.027	0.027	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.808	-0.881	18.796	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.012	0.003	22.259	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.010	-0.025	24.518	0.009	0.009	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.815	-0.914	26.968	-0.070	-0.070	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.034	0.033	29.682	0.009	0.009	0.000	0.000	0.000	0.000
13	A	13	TYR	0	-0.014	-0.017	32.736	0.000	0.000	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.018	0.010	36.188	0.004	0.004	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.000	37.987	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.021	-0.001	37.376	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.005	-0.004	34.337	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.068	-0.065	28.999	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.077	0.043	28.021	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.040	-0.021	25.367	0.000	0.000	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.778	-0.891	24.262	-0.156	-0.156	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.790	0.881	24.087	0.106	0.106	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.803	-0.891	24.342	-0.154	-0.154	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.012	0.001	19.480	-0.019	-0.019	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.022	-0.019	19.316	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.014	-0.005	19.039	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.030	-0.003	16.749	-0.037	-0.037	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.024	0.006	14.525	-0.067	-0.067	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.041	-0.044	11.867	-0.104	-0.104	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.078	-0.072	13.782	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.014	0.006	16.127	0.010	0.010	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.053	-0.044	18.383	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.015	0.012	21.747	0.010	0.010	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.021	0.013	25.270	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.084	-0.040	28.310	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.017	0.012	31.029	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.053	-0.028	33.427	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	HIS	0	-0.039	-0.037	28.788	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.069	0.017	32.195	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.027	0.023	31.365	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.055	-0.011	32.192	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.066	0.006	34.575	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.005	0.006	34.715	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.797	0.880	32.373	0.083	0.083	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.035	0.041	29.537	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.022	-0.007	29.985	-0.010	-0.010	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.894	-0.927	30.895	-0.114	-0.114	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.047	0.026	26.713	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.018	-0.002	26.197	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.832	0.900	26.550	0.101	0.101	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.013	0.013	25.464	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.024	0.013	22.356	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.802	0.880	22.515	0.131	0.131	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.062	-0.031	24.048	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.045	-0.025	20.691	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.016	0.004	19.408	-0.044	-0.044	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.033	-0.003	17.841	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.007	-0.018	16.378	0.046	0.046	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.009	0.003	18.386	0.012	0.012	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.022	0.006	20.841	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	ALA	0	-0.006	-0.006	21.660	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.020	-0.001	23.299	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.020	0.016	25.277	0.004	0.004	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.043	0.002	27.992	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	PHE	0	0.022	0.007	30.556	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PRO	0	0.021	0.028	34.059	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.773	-0.870	35.850	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.008	0.013	35.967	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.035	-0.013	36.985	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.013	-0.007	37.041	0.001	0.001	0.000	0.000	0.000	0.000
71	A	71	PHE	0	0.016	0.011	29.359	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.023	0.021	31.761	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.822	0.899	26.694	0.054	0.054	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.819	0.881	32.051	0.027	0.027	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.735	-0.848	33.805	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	76	MET	0	-0.012	-0.002	35.390	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.042	-0.023	36.961	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.015	0.006	35.811	0.000	0.000	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.019	-0.035	38.043	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.001	-0.012	35.585	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.866	-0.951	36.014	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.836	-0.879	38.124	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.017	-0.006	32.009	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.041	-0.017	33.276	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	85	ALA	0	0.006	0.003	34.172	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.840	-0.935	34.451	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.033	-0.023	28.783	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.004	0.009	30.920	-0.007	-0.007	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.041	-0.009	32.913	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	90	GLN	0	-0.017	-0.020	30.507	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.027	0.012	27.107	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.021	0.017	29.457	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.022	0.000	32.445	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.014	0.004	25.471	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.059	-0.043	28.731	-0.008	-0.008	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.023	0.017	29.713	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.011	-0.007	30.457	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.015	0.016	24.935	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.969	0.994	28.659	0.093	0.093	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.060	-0.032	30.993	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.801	-0.875	29.209	-0.132	-0.132	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.015	0.012	29.253	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.026	-0.020	23.448	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	PRO	0	-0.001	0.000	21.946	0.016	0.016	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.009	0.005	23.391	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	HIS	1	0.811	0.913	14.675	0.305	0.305	0.000	0.000	0.000	0.000
107	A	107	HIS	0	-0.014	-0.027	17.839	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	VAL	0	0.014	0.017	19.985	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.836	0.897	18.317	0.097	0.097	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.004	0.011	21.576	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	HIS	1	0.822	0.908	24.008	0.062	0.062	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.013	-0.011	25.924	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.004	-0.012	27.350	0.006	0.006	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.012	0.025	28.811	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	TYR	0	-0.013	-0.027	18.831	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.014	-0.018	25.436	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.804	0.911	27.462	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.051	0.018	26.119	0.005	0.005	0.000	0.000	0.000	0.000
119	A	119	CYS	0	-0.084	-0.046	23.969	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.787	0.876	26.081	0.002	0.002	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.802	-0.880	29.556	0.004	0.004	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.814	0.854	27.912	-0.038	-0.038	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.785	-0.877	31.287	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.008	-0.017	29.986	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.011	-0.007	27.070	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.872	0.924	28.244	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.009	0.007	30.499	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	128	ILE	0	0.027	0.004	25.986	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.001	0.001	26.250	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.012	-0.016	27.261	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.000	0.003	30.244	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.001	-0.010	24.015	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.844	0.919	26.989	0.006	0.006	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.034	-0.015	28.206	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.050	-0.010	28.154	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.835	-0.933	25.410	-0.085	-0.085	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.056	-0.035	25.910	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLY	0	-0.030	-0.004	22.704	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.032	-0.011	21.073	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	140	PRO	0	-0.086	-0.031	17.037	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	LEU	0	0.003	-0.004	19.056	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.008	-0.006	15.811	0.015	0.015	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.036	-0.012	17.138	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.066	0.039	16.997	0.014	0.014	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.007	0.017	14.617	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.010	0.011	17.590	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.042	-0.030	20.270	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	148	VAL	0	0.020	-0.001	23.247	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.012	-0.021	21.520	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.766	-0.863	17.745	0.098	0.098	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.824	-0.886	21.660	0.045	0.045	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.786	-0.869	24.180	0.021	0.021	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.019	0.021	22.290	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.819	0.885	15.834	-0.091	-0.091	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.812	0.882	22.997	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.013	0.024	26.343	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.031	-0.007	24.529	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.002	0.002	22.305	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.919	0.959	12.834	0.157	0.157	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.013	0.013	16.643	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	VAL	0	-0.050	-0.026	12.635	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.018	-0.005	12.243	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.741	-0.855	12.139	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.018	-0.015	11.633	0.041	0.041	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.028	-0.002	13.668	-0.056	-0.056	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.041	0.019	12.955	0.019	0.019	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.743	-0.852	15.108	-0.074	-0.074	0.000	0.000	0.000	0.000
168	A	168	ARG	1	0.784	0.875	18.110	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.020	0.032	18.360	0.021	0.021	0.000	0.000	0.000	0.000
170	A	170	TYR	0	0.023	0.007	15.612	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.003	0.000	19.808	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.850	0.890	18.910	-0.120	-0.120	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.062	-0.027	20.894	0.008	0.008	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.029	0.014	17.942	0.001	0.001	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.046	-0.020	18.240	0.005	0.005	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.010	-0.006	18.493	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.029	0.026	21.476	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	178	PRO	0	0.041	0.001	24.342	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.915	0.972	26.346	0.003	0.003	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.003	0.010	28.083	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	181	MET	0	-0.001	0.025	27.744	0.001	0.001	0.000	0.000	0.000	0.000
182	A	182	PRO	0	0.019	-0.003	28.515	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.093	0.039	26.070	0.005	0.005	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.043	-0.040	24.009	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	TRP	0	-0.045	-0.026	22.706	0.005	0.005	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.007	0.018	19.006	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.014	-0.007	21.467	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	188	ASP	-1	-0.808	-0.892	21.563	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.032	0.007	19.510	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.864	-0.937	17.739	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.919	-0.957	17.046	0.097	0.097	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.014	0.013	16.107	0.037	0.037	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.017	0.007	13.453	0.031	0.031	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.874	0.941	12.261	0.006	0.006	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.730	0.844	12.018	-0.027	-0.027	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.030	0.008	10.239	0.117	0.117	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.002	-0.001	7.745	0.230	0.230	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.711	0.809	6.927	0.158	0.158	0.000	0.000	0.000	0.000
199	A	199	MET	0	-0.034	-0.021	7.897	0.083	0.083	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.032	-0.006	2.856	-0.690	-0.740	2.395	-0.586	-1.758	-0.002
201	A	201	LEU	0	0.000	-0.010	3.156	-1.072	0.972	2.709	-1.579	-3.174	-0.011
202	A	202	GLU	-1	-0.786	-0.856	4.054	-0.860	-1.172	-0.007	0.504	-0.184	0.000
203	A	203	GLY	0	-0.009	0.032	5.706	-0.288	-0.288	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.778	0.868	7.083	-0.534	-0.534	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.006	-0.003	10.498	0.056	0.056	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.806	-0.891	13.624	0.105	0.105	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.045	-0.027	16.965	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	208	LEU	0	0.003	-0.006	19.876	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.832	-0.913	23.283	0.088	0.088	0.000	0.000	0.000	0.000
210	A	210	GLY	0	0.011	0.009	23.215	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	211	GLY	0	-0.003	0.006	20.303	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.804	-0.874	13.610	0.262	0.262	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.025	-0.005	15.357	-0.021	-0.021	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.020	0.015	11.711	0.033	0.033	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.032	-0.017	10.571	-0.049	-0.049	0.000	0.000	0.000	0.000
216	A	216	ARG	1	0.856	0.885	7.020	-0.263	-0.263	0.000	0.000	0.000	0.000
217	A	217	ALA	0	0.023	0.020	7.827	-0.132	-0.132	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.807	-0.866	7.261	0.263	0.263	0.000	0.000	0.000	0.000
219	A	219	THR	0	-0.095	-0.072	9.115	-0.187	-0.187	0.000	0.000	0.000	0.000
220	A	220	LEU	0	0.006	0.007	8.338	0.125	0.125	0.000	0.000	0.000	0.000
221	A	221	CYS	0	-0.011	0.013	11.788	-0.071	-0.071	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.013	-0.011	14.184	0.028	0.028	0.000	0.000	0.000	0.000
223	A	223	HIS	0	-0.112	-0.094	17.375	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	GLY	0	0.037	0.024	20.972	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ASP	-1	-0.795	-0.861	22.040	-0.076	-0.076	0.000	0.000	0.000	0.000
226	A	226	ASN	0	-0.038	-0.050	24.628	0.017	0.017	0.000	0.000	0.000	0.000
227	A	227	PRO	0	-0.013	0.009	25.952	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	ASN	0	0.008	-0.021	24.694	0.000	0.000	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.030	0.031	21.531	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	PRO	0	-0.010	-0.019	20.704	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.911	-0.938	21.195	-0.115	-0.115	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.010	0.005	17.435	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	233	ALA	0	-0.018	-0.010	16.434	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.925	0.983	15.816	0.160	0.160	0.000	0.000	0.000	0.000
235	A	235	ALA	0	0.091	0.052	16.002	-0.047	-0.047	0.000	0.000	0.000	0.000
236	A	236	VAL	0	-0.028	-0.022	11.682	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.747	0.859	11.636	0.758	0.758	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.885	-0.962	11.679	-0.434	-0.434	0.000	0.000	0.000	0.000
239	A	239	ALA	0	0.024	0.013	12.307	-0.050	-0.050	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.037	-0.021	6.438	0.028	0.028	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.813	-0.884	7.584	-1.351	-1.351	0.000	0.000	0.000	0.000
242	A	242	GLN	0	-0.058	-0.028	9.139	-0.022	-0.022	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.054	-0.015	7.459	0.119	0.119	0.000	0.000	0.000	0.000
244	A	244	GLY	0	-0.029	-0.009	5.713	0.208	0.208	0.000	0.000	0.000	0.000
245	A	245	VAL	0	-0.073	-0.033	3.183	-2.890	-1.873	0.046	-0.289	-0.775	-0.001
246	A	246	GLU	-1	-0.800	-0.901	4.143	-1.411	-0.996	-0.001	-0.090	-0.325	0.000
247	A	247	VAL	0	0.034	0.016	6.204	-0.067	-0.067	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.828	0.890	8.178	1.571	1.571	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.074	0.037	9.383	-0.042	-0.042	0.000	0.000	0.000	0.000
250	A	250	PHE	0	-0.018	0.020	10.545	-0.043	-0.043	0.000	0.000	0.000	0.000

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