FMO DATABASE

FMODB ID: 98VG2

Calculation Name: 1XQO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XQO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZVK6

Base Structure: X-ray

Registration Date: 2023-09-23

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	-3577973.833899
FMO2-HF: Nuclear repulsion	3476778.830663
FMO2-HF: Total energy	-101195.003235
FMO2-MP2: Total energy	-101492.880917

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:ALA)

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

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.
-4.024	0.595	1.067	-2.229	-3.457	-0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.019

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	4	GLU	-1	-0.926	-0.956	3.328	-3.166	-1.205	0.001	-0.859	-1.104	0.003
4	A	5	SER	0	0.041	0.009	2.802	-1.673	-0.442	0.499	-0.672	-1.058	-0.005
5	A	6	GLN	0	-0.066	-0.040	3.562	0.267	0.951	0.009	-0.237	-0.455	0.000
6	A	7	LEU	0	0.015	0.010	5.719	0.469	0.469	0.000	0.000	0.000	0.000
7	A	8	LYS	1	0.885	0.937	7.834	0.635	0.635	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.983	0.992	8.204	0.685	0.685	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.004	-0.008	9.632	0.135	0.135	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.008	0.007	11.755	0.073	0.073	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.858	-0.923	12.999	-0.362	-0.362	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.080	-0.036	13.313	0.031	0.031	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.009	-0.016	15.638	0.034	0.034	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.903	0.961	16.394	0.204	0.204	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.799	0.908	18.580	0.182	0.182	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.038	-0.001	21.034	0.011	0.011	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.086	0.043	23.035	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.015	-0.012	25.819	0.004	0.004	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.942	-0.970	27.061	-0.037	-0.037	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.838	-0.929	26.663	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	22	VAL	0	-0.021	-0.009	24.085	0.003	0.003	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.005	0.008	27.066	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	LYS	1	0.930	0.960	30.463	0.042	0.042	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.015	-0.002	25.513	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.776	-0.865	27.942	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.842	0.926	30.512	0.023	0.023	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.920	0.962	30.759	0.029	0.029	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.757	-0.846	29.327	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	30	PRO	0	0.005	-0.014	30.219	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	GLN	0	-0.036	-0.031	28.227	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	TYR	0	0.040	0.024	32.945	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.893	0.946	33.314	0.015	0.015	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.017	0.008	36.637	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.037	0.009	35.763	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	CYS	0	-0.143	-0.064	38.272	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.012	-0.006	40.480	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.009	0.017	42.004	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	VAL	0	-0.006	-0.011	41.382	0.001	0.001	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.907	0.948	43.086	0.008	0.008	0.000	0.000	0.000	0.000
40	A	41	ARG	1	0.847	0.947	46.376	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	HIS	0	-0.026	-0.031	46.775	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.055	0.046	47.816	0.001	0.001	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.767	-0.827	43.774	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	THR	0	-0.004	-0.011	44.615	0.001	0.001	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.079	0.042	45.657	0.001	0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.052	0.026	44.310	0.001	0.001	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.042	-0.034	40.955	0.001	0.001	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.932	0.963	40.681	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.014	0.020	41.837	0.002	0.002	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.006	-0.007	37.768	0.001	0.001	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.006	0.004	37.184	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	LEU	0	0.000	0.006	37.281	0.003	0.003	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.060	0.028	36.355	0.003	0.003	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.003	0.016	33.110	0.002	0.002	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.014	0.003	33.262	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.041	-0.017	34.735	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.006	-0.013	31.586	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.050	-0.030	30.100	0.004	0.004	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.962	0.966	29.860	-0.053	-0.053	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.087	0.060	30.560	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	62	THR	0	-0.041	-0.021	30.354	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.025	0.002	28.066	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	64	LYS	1	0.969	1.014	29.058	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	65	GLY	0	0.008	0.003	29.931	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.840	-0.932	27.542	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	GLU	-1	-0.856	-0.936	31.741	0.006	0.006	0.000	0.000	0.000	0.000
67	A	68	HIS	0	-0.044	-0.020	33.373	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	TRP	0	-0.001	-0.002	31.938	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.858	-0.912	35.665	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.026	-0.026	37.682	0.000	0.000	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.015	0.008	38.442	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.024	0.009	39.660	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.830	0.899	40.655	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	TYR	0	0.019	0.015	43.466	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.040	-0.001	43.130	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.035	-0.019	44.078	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLN	0	-0.082	-0.035	46.686	0.000	0.000	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.017	0.002	49.580	0.000	0.000	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.889	-0.942	50.676	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.045	-0.023	48.433	0.001	0.001	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.006	0.012	51.835	0.000	0.000	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.889	-0.942	52.502	0.014	0.014	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.045	0.018	45.692	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	CYS	0	-0.031	0.016	42.589	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	86	ARG	1	0.961	0.967	48.278	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.810	-0.905	49.573	0.011	0.011	0.000	0.000	0.000	0.000
87	A	88	PHE	0	-0.020	-0.025	40.131	0.000	0.000	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.007	-0.026	45.102	0.001	0.001	0.000	0.000	0.000	0.000
89	A	90	LYS	1	1.020	1.022	46.662	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	91	TYR	0	-0.036	-0.016	39.246	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.069	-0.047	41.469	0.000	0.000	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.910	-0.941	43.227	0.019	0.019	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.048	-0.020	45.927	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.008	0.017	39.792	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.035	-0.031	40.455	0.002	0.002	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.020	-0.009	36.157	0.001	0.001	0.000	0.000	0.000	0.000
97	A	98	LEU	0	-0.023	-0.002	36.476	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.992	1.006	38.614	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.016	0.001	34.588	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.007	-0.012	37.447	0.001	0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.052	0.030	38.681	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.821	-0.923	41.302	0.025	0.025	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.037	-0.021	38.650	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.757	0.900	34.485	-0.032	-0.032	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.921	0.954	39.622	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.982	0.997	41.861	-0.037	-0.037	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.859	0.930	32.814	-0.045	-0.045	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.037	0.005	40.206	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	LEU	0	0.050	-0.010	41.868	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.865	0.957	39.520	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.009	-0.002	40.449	0.000	0.000	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.889	-0.934	45.584	0.017	0.017	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.069	-0.041	39.888	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.004	-0.011	44.169	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.002	0.001	39.937	0.001	0.001	0.000	0.000	0.000	0.000
116	A	118	ASN	0	0.063	0.040	40.951	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.006	-0.019	39.008	0.001	0.001	0.000	0.000	0.000	0.000
118	A	120	GLU	-1	-0.818	-0.881	38.904	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.850	-0.917	38.282	0.018	0.018	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.011	-0.006	33.886	0.003	0.003	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.044	0.030	33.829	0.003	0.003	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.040	-0.013	34.794	0.005	0.005	0.000	0.000	0.000	0.000
123	A	125	THR	0	0.014	0.005	36.821	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.040	-0.005	29.884	0.002	0.002	0.000	0.000	0.000	0.000
125	A	127	ARG	1	0.973	0.990	34.471	-0.030	-0.030	0.000	0.000	0.000	0.000
126	A	128	GLN	0	0.041	0.039	35.904	0.002	0.002	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.059	0.019	35.534	0.001	0.001	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.099	-0.053	33.515	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	HIS	0	-0.015	-0.022	35.102	0.003	0.003	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.035	-0.002	38.488	0.000	0.000	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.058	-0.033	34.515	0.000	0.000	0.000	0.000	0.000	0.000
132	A	134	GLY	0	-0.033	-0.002	36.245	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	ALA	0	-0.065	-0.038	30.860	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	ARG	1	1.015	1.005	24.936	-0.118	-0.118	0.000	0.000	0.000	0.000
135	A	137	ARG	1	0.912	0.933	26.815	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.803	-0.909	24.265	0.078	0.078	0.000	0.000	0.000	0.000
137	A	139	GLN	0	0.023	0.026	24.965	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	140	LYS	1	0.973	1.002	24.459	-0.048	-0.048	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.060	-0.050	26.049	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	142	LEU	0	0.042	0.040	29.583	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	VAL	0	0.067	0.029	24.990	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	144	PHE	0	-0.036	-0.019	27.573	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	145	THR	0	0.005	-0.017	28.852	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	146	ILE	0	-0.003	0.007	30.595	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.872	0.942	25.935	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	ILE	0	-0.041	-0.013	30.624	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.021	0.008	33.450	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	150	ASN	0	0.044	0.027	32.040	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	151	TYR	0	-0.084	-0.057	29.460	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.024	0.008	35.170	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	153	TYR	0	-0.095	-0.072	37.744	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.017	0.002	32.669	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	156	SER	0	-0.068	-0.060	40.267	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.822	0.884	41.904	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.006	0.020	41.697	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	159	VAL	0	0.001	0.007	38.660	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	ASN	0	-0.014	-0.027	34.582	0.001	0.001	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.891	0.908	34.245	0.000	0.000	0.000	0.000	0.000	0.000
159	A	162	VAL	0	-0.029	0.000	28.770	0.000	0.000	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.025	-0.023	28.631	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.047	0.016	28.800	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	165	PHE	0	0.008	-0.014	22.908	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.904	-0.928	24.378	0.035	0.035	0.000	0.000	0.000	0.000
164	A	167	ILE	0	-0.024	-0.002	26.519	0.009	0.009	0.000	0.000	0.000	0.000
165	A	168	PRO	0	0.045	0.024	21.986	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	169	ILE	0	0.028	0.012	18.411	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.026	-0.019	21.928	0.016	0.016	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.006	0.013	18.241	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.833	-0.926	20.839	0.050	0.050	0.000	0.000	0.000	0.000
170	A	173	TYR	0	-0.014	-0.035	18.924	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	174	ARG	1	0.946	0.981	18.465	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	175	VAL	0	0.054	0.036	17.253	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.008	0.010	15.317	0.001	0.001	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.966	0.969	13.820	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.004	0.011	13.236	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	179	THR	0	0.011	-0.005	10.782	-0.045	-0.045	0.000	0.000	0.000	0.000
177	A	180	TRP	0	0.040	0.012	9.327	-0.064	-0.064	0.000	0.000	0.000	0.000
178	A	181	CYS	0	-0.158	-0.047	8.452	0.023	0.023	0.000	0.000	0.000	0.000
179	A	182	ALA	0	0.021	0.017	8.802	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	183	GLY	0	-0.013	-0.016	4.785	-0.242	-0.215	-0.001	-0.003	-0.023	0.000
181	A	184	LEU	0	-0.034	-0.011	4.514	-0.102	-0.139	-0.001	-0.014	0.052	0.000
182	A	185	ILE	0	-0.046	-0.007	7.181	0.235	0.235	0.000	0.000	0.000	0.000
183	A	186	ASP	-1	-0.911	-0.958	4.992	1.271	1.271	0.000	0.000	0.000	0.000
184	A	187	PHE	0	0.016	0.034	6.631	-0.117	-0.117	0.000	0.000	0.000	0.000
185	A	188	PRO	0	0.051	0.012	10.431	-0.044	-0.044	0.000	0.000	0.000	0.000
186	A	189	PRO	0	0.041	0.012	12.739	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.798	-0.902	14.977	0.156	0.156	0.000	0.000	0.000	0.000
188	A	191	GLU	-1	-0.912	-0.955	14.486	0.397	0.397	0.000	0.000	0.000	0.000
189	A	192	ALA	0	-0.008	-0.015	13.419	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.028	-0.015	15.267	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.924	0.968	18.498	-0.219	-0.219	0.000	0.000	0.000	0.000
192	A	195	ARG	1	0.857	0.938	12.645	-0.490	-0.490	0.000	0.000	0.000	0.000
193	A	196	TYR	0	0.040	0.017	17.022	0.018	0.018	0.000	0.000	0.000	0.000
194	A	197	GLU	-1	-0.875	-0.940	18.348	0.148	0.148	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.037	-0.016	13.921	0.003	0.003	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.017	-0.019	13.771	0.014	0.014	0.000	0.000	0.000	0.000
197	A	200	GLN	0	-0.045	-0.037	15.062	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	201	LYS	1	1.007	1.016	14.473	-0.343	-0.343	0.000	0.000	0.000	0.000
199	A	202	ILE	0	-0.023	-0.007	10.247	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	203	TRP	0	0.019	-0.021	13.319	-0.071	-0.071	0.000	0.000	0.000	0.000
201	A	204	ASP	-1	-0.880	-0.938	16.147	0.047	0.047	0.000	0.000	0.000	0.000
202	A	205	ALA	0	-0.075	-0.038	13.830	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.012	0.004	13.278	-0.033	-0.033	0.000	0.000	0.000	0.000
204	A	207	ALA	0	-0.005	0.010	15.697	-0.016	-0.016	0.000	0.000	0.000	0.000
205	A	208	ARG	1	0.937	0.961	16.998	-0.050	-0.050	0.000	0.000	0.000	0.000
206	A	209	GLU	-1	-0.918	-0.948	15.386	-0.094	-0.094	0.000	0.000	0.000	0.000
207	A	210	THR	0	-0.069	-0.057	17.118	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	211	GLY	0	0.030	0.028	19.737	0.001	0.001	0.000	0.000	0.000	0.000
209	A	212	ILE	0	-0.046	-0.020	20.550	0.010	0.010	0.000	0.000	0.000	0.000
210	A	213	PRO	0	-0.011	0.000	21.746	0.002	0.002	0.000	0.000	0.000	0.000
211	A	214	PRO	0	0.093	0.043	21.024	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	215	LEU	0	-0.016	-0.013	22.259	-0.002	-0.002	0.000	0.000	0.000	0.000
213	A	216	HIS	0	0.002	-0.010	24.643	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	LEU	0	0.005	0.006	18.029	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	218	ASP	-1	-0.860	-0.926	20.646	0.005	0.005	0.000	0.000	0.000	0.000
216	A	219	THR	0	-0.055	-0.042	22.239	0.002	0.002	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.011	0.010	20.101	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	221	LEU	0	-0.018	-0.005	16.077	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	222	TRP	0	-0.072	-0.031	19.518	0.000	0.000	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.014	0.001	22.767	0.000	0.000	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.014	0.008	17.522	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	225	GLY	0	0.009	-0.005	19.032	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	226	ARG	1	0.852	0.936	19.948	0.015	0.015	0.000	0.000	0.000	0.000
224	A	227	ALA	0	0.011	0.013	20.653	0.002	0.002	0.000	0.000	0.000	0.000
225	A	228	VAL	0	-0.032	-0.013	15.444	0.002	0.002	0.000	0.000	0.000	0.000
226	A	229	LEU	0	-0.075	-0.044	16.781	0.009	0.009	0.000	0.000	0.000	0.000
227	A	230	TYR	0	-0.060	-0.044	20.019	0.008	0.008	0.000	0.000	0.000	0.000
228	A	231	GLY	0	0.016	0.034	22.759	0.002	0.002	0.000	0.000	0.000	0.000
229	A	232	GLU	-1	-0.872	-0.930	24.327	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	233	ASN	0	-0.014	-0.031	24.384	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	234	LEU	0	0.016	-0.001	25.758	0.001	0.001	0.000	0.000	0.000	0.000
232	A	235	HIS	0	-0.031	-0.008	26.088	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	236	GLY	0	-0.005	0.008	26.170	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	VAL	0	-0.009	-0.009	20.370	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	238	PRO	0	0.061	0.039	20.791	0.004	0.004	0.000	0.000	0.000	0.000
236	A	239	LYS	1	1.014	0.988	20.283	0.125	0.125	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.828	-0.927	17.080	-0.162	-0.162	0.000	0.000	0.000	0.000
238	A	241	VAL	0	0.028	0.013	15.723	-0.030	-0.030	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.015	0.012	15.718	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	243	ALA	0	-0.031	-0.025	14.457	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.057	-0.009	11.380	-0.034	-0.034	0.000	0.000	0.000	0.000
242	A	245	PHE	0	-0.037	-0.023	10.388	-0.039	-0.039	0.000	0.000	0.000	0.000
243	A	246	GLN	0	-0.003	-0.013	12.183	0.062	0.062	0.000	0.000	0.000	0.000
244	A	247	TRP	0	-0.019	0.012	2.624	-0.961	-0.208	0.560	-0.444	-0.869	-0.004
245	A	248	ARG	1	0.844	0.908	5.011	-0.533	-0.533	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.025	-0.006	9.311	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	250	GLY	0	0.042	0.031	12.450	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.939	0.960	12.685	0.077	0.077	0.000	0.000	0.000	0.000
249	A	253	PRO	0	0.028	0.036	17.785	0.011	0.011	0.000	0.000	0.000	0.000
250	A	254	PRO	0	-0.019	-0.001	21.424	-0.003	-0.003	0.000	0.000	0.000	0.000

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