FMO DATABASE

FMODB ID: RY158

Calculation Name: 1B0A-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B0A

Chain ID: A

ChEMBL ID:

UniProt ID: P24186

Base Structure: X-ray

Registration Date: 2023-09-26

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	287
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3748915.127033
FMO2-HF: Nuclear repulsion	3640864.159029
FMO2-HF: Total energy	-108050.968004
FMO2-MP2: Total energy	-108367.501704

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.
-10.14	-5.401	1.188	-3.082	-2.845	-0.017

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 : -0.013 / q_NPA : 0.003

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	LYS	1	0.933	0.972	3.813	1.101	2.904	-0.019	-0.960	-0.825	0.005
4	A	5	ILE	0	0.000	-0.018	6.596	0.262	0.262	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.004	0.001	9.260	0.104	0.104	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.823	-0.904	12.677	-0.259	-0.259	0.000	0.000	0.000	0.000
7	A	8	GLY	0	0.053	0.020	14.988	0.037	0.037	0.000	0.000	0.000	0.000
8	A	9	LYS	1	0.899	0.949	17.799	0.214	0.214	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.056	-0.061	17.218	0.047	0.047	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.021	0.027	17.589	0.027	0.027	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.055	0.014	20.523	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	GLN	0	-0.102	-0.043	22.813	0.032	0.032	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.004	-0.005	19.652	0.012	0.012	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.047	0.023	24.339	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.892	0.944	25.182	0.176	0.176	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.012	0.002	27.718	0.015	0.015	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.820	-0.913	26.450	-0.205	-0.205	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.005	-0.008	30.632	0.009	0.009	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.034	0.031	32.633	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	GLN	0	-0.013	-0.003	30.734	0.011	0.011	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.934	0.962	32.043	0.154	0.154	0.000	0.000	0.000	0.000
22	A	23	VAL	0	0.025	0.029	37.066	0.005	0.005	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.034	-0.027	36.218	0.001	0.001	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.026	-0.014	39.518	0.005	0.005	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.824	0.886	41.189	0.088	0.088	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.021	0.023	42.704	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.058	-0.026	44.133	0.004	0.004	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.032	-0.008	45.811	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.041	-0.016	47.509	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	LEU	0	-0.029	-0.003	45.549	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.835	0.903	44.935	0.076	0.076	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.021	0.017	42.163	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	PRO	0	0.016	-0.002	39.161	0.003	0.003	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.031	0.030	41.923	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.029	0.005	36.890	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.017	0.006	41.064	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.051	-0.016	38.410	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.019	-0.009	41.157	0.005	0.005	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.032	-0.012	39.716	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.030	0.021	42.458	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.017	0.012	43.544	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	43	SER	0	-0.031	-0.021	42.897	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	44	ASN	0	0.018	0.018	37.365	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	PRO	0	0.080	0.026	36.980	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.011	-0.010	33.267	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.027	-0.004	34.171	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.045	0.028	36.386	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	49	ILE	0	-0.011	-0.001	31.118	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	50	TYR	0	-0.062	-0.024	29.113	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.063	0.013	33.152	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.004	0.013	35.147	0.000	0.000	0.000	0.000	0.000	0.000
52	A	53	SER	0	-0.057	-0.030	29.270	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.925	0.966	32.081	0.113	0.113	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.876	0.933	33.705	0.066	0.066	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.975	1.006	30.564	0.092	0.092	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.014	-0.008	30.893	0.000	0.000	0.000	0.000	0.000	0.000
57	A	58	CYS	0	0.024	0.017	32.760	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.952	-0.978	35.940	-0.068	-0.068	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.982	-0.980	30.488	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	61	VAL	0	-0.058	-0.029	32.562	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.010	0.006	35.239	0.000	0.000	0.000	0.000	0.000	0.000
62	A	63	PHE	0	-0.024	-0.023	35.717	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	VAL	0	0.002	0.002	40.220	0.004	0.004	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.013	-0.010	40.537	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	66	ARG	1	0.836	0.935	42.862	0.065	0.065	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.014	-0.032	42.519	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.034	0.017	44.412	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.849	-0.918	43.459	-0.060	-0.060	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.002	-0.004	46.062	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.023	0.006	47.340	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.914	-0.984	46.099	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.047	-0.025	48.696	0.000	0.000	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.040	-0.005	50.297	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.001	0.006	51.598	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.825	-0.938	50.486	-0.053	-0.053	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.012	-0.018	52.316	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.818	-0.903	53.708	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.004	-0.005	46.475	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.068	-0.040	49.616	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.923	-0.942	51.499	-0.045	-0.045	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.012	-0.005	48.282	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.020	-0.001	46.118	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.827	-0.901	49.344	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.028	-0.019	52.309	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.037	-0.017	46.028	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.004	-0.013	47.376	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.048	-0.018	49.380	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	89	ASP	-1	-0.769	-0.876	49.786	-0.059	-0.059	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.015	-0.012	49.207	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.079	-0.035	47.417	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.087	-0.031	44.383	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.689	-0.838	41.842	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	94	GLY	0	0.015	-0.003	40.112	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.005	-0.003	40.994	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	LEU	0	-0.038	-0.010	35.702	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	97	VAL	0	0.034	0.015	39.407	0.004	0.004	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.037	-0.030	34.383	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	99	LEU	0	0.007	0.032	36.730	0.004	0.004	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.068	-0.049	36.509	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.065	0.035	39.236	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.030	0.007	42.854	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.002	-0.001	45.203	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	-0.001	-0.005	46.560	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.037	-0.004	47.166	0.001	0.001	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.859	-0.946	46.876	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.023	-0.037	41.716	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	VAL	0	0.002	0.003	42.385	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.934	0.995	44.378	0.052	0.052	0.000	0.000	0.000	0.000
109	A	110	VAL	0	-0.007	-0.012	45.258	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	LEU	0	-0.011	-0.011	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.938	-0.977	43.394	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.783	0.904	44.851	0.058	0.058	0.000	0.000	0.000	0.000
113	A	114	ILE	0	-0.026	-0.005	42.172	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	HIS	0	0.034	0.027	45.025	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.026	-0.004	42.190	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	117	ASP	-1	-0.789	-0.905	41.162	-0.099	-0.099	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.819	0.916	42.135	0.073	0.073	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.853	-0.918	38.432	-0.113	-0.113	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.004	-0.005	36.128	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.915	-0.982	33.825	-0.141	-0.141	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.025	0.013	33.373	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	123	PHE	0	-0.043	-0.030	33.078	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	124	HIS	0	0.057	0.037	36.785	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	PRO	0	0.028	-0.003	38.786	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	126	TYR	0	-0.004	0.007	39.980	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.010	-0.026	36.978	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.006	0.017	34.582	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	129	GLY	0	0.033	0.015	35.845	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	ARG	1	0.898	0.941	37.765	0.107	0.107	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.032	-0.003	30.254	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	132	CYS	0	-0.073	-0.049	33.545	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.083	-0.041	34.860	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	134	ARG	1	0.956	0.974	30.440	0.186	0.186	0.000	0.000	0.000	0.000
134	A	135	ALA	0	0.004	0.023	35.204	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	PRO	0	-0.017	-0.017	32.941	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.916	0.976	35.597	0.109	0.109	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.030	0.042	35.584	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.851	0.902	28.611	0.205	0.205	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.006	-0.003	29.970	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	141	CYS	0	0.018	0.027	29.097	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.019	-0.005	24.038	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	143	PRO	0	0.019	-0.015	24.287	-0.026	-0.026	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.958	0.993	24.179	0.227	0.227	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.048	0.021	24.230	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	146	ILE	0	-0.039	-0.045	18.776	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.020	-0.001	19.978	-0.045	-0.045	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.033	0.022	21.644	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	149	LEU	0	-0.076	-0.033	17.333	-0.021	-0.021	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.010	-0.010	15.956	-0.055	-0.055	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.826	-0.916	18.139	-0.330	-0.330	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.802	0.890	19.019	0.273	0.273	0.000	0.000	0.000	0.000
152	A	153	TYR	0	-0.041	-0.021	12.207	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.075	-0.028	15.252	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.027	-0.007	13.327	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.896	-0.952	16.813	-0.334	-0.334	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.016	-0.017	18.377	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.017	0.004	20.272	0.025	0.025	0.000	0.000	0.000	0.000
158	A	159	GLY	0	-0.020	-0.007	21.606	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.029	0.010	16.316	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.014	0.001	18.618	0.061	0.061	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.022	0.014	18.017	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.011	-0.012	18.601	0.053	0.053	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.013	-0.004	19.248	-0.028	-0.028	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.011	-0.012	18.057	0.035	0.035	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.023	-0.004	22.101	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.036	-0.017	25.211	0.018	0.018	0.000	0.000	0.000	0.000
167	A	168	SER	0	0.021	0.014	27.937	0.010	0.010	0.000	0.000	0.000	0.000
168	A	169	ASN	0	0.029	-0.015	29.935	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	170	ILE	0	0.042	0.027	28.993	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.036	0.029	23.793	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.003	-0.003	25.365	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.947	0.971	26.422	0.118	0.118	0.000	0.000	0.000	0.000
173	A	174	PRO	0	0.077	0.053	28.964	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.006	0.029	22.020	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	176	SER	0	-0.039	-0.050	25.213	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	MET	0	-0.005	-0.004	26.531	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.833	-0.914	25.859	-0.223	-0.223	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.005	-0.003	20.861	-0.015	-0.015	0.000	0.000	0.000	0.000
179	A	180	LEU	0	-0.013	0.004	24.604	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.081	-0.026	27.397	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.017	-0.008	23.760	0.005	0.005	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.010	0.003	24.347	-0.017	-0.017	0.000	0.000	0.000	0.000
183	A	184	CYS	0	-0.044	-0.007	21.404	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.001	-0.004	22.846	0.040	0.040	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.023	-0.005	22.927	-0.021	-0.021	0.000	0.000	0.000	0.000
186	A	187	THR	0	0.002	0.012	22.901	0.031	0.031	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.010	-0.004	23.593	-0.016	-0.016	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.013	0.004	22.793	0.017	0.017	0.000	0.000	0.000	0.000
189	A	190	HIS	0	0.060	-0.001	25.730	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.977	0.981	27.273	0.079	0.079	0.000	0.000	0.000	0.000
191	A	192	PHE	0	-0.042	-0.015	29.607	0.007	0.007	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.010	0.008	25.261	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.993	0.999	28.189	0.074	0.074	0.000	0.000	0.000	0.000
194	A	195	ASN	0	0.016	-0.002	24.233	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.049	0.016	20.791	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.950	0.984	17.167	0.023	0.023	0.000	0.000	0.000	0.000
197	A	198	HIS	0	0.023	0.021	18.997	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	199	HIS	0	-0.005	-0.016	20.160	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.016	-0.014	15.180	-0.025	-0.025	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.950	-0.961	15.625	-0.211	-0.211	0.000	0.000	0.000	0.000
201	A	202	ASN	0	-0.043	-0.027	15.531	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.043	-0.012	15.783	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.825	-0.917	13.707	-0.598	-0.598	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.018	-0.002	13.252	-0.138	-0.138	0.000	0.000	0.000	0.000
205	A	206	LEU	0	-0.017	-0.021	13.817	0.101	0.101	0.000	0.000	0.000	0.000
206	A	207	ILE	0	0.029	0.002	15.543	-0.031	-0.031	0.000	0.000	0.000	0.000
207	A	208	VAL	0	-0.028	-0.013	16.063	0.052	0.052	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.007	0.000	18.922	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	210	VAL	0	-0.083	-0.038	21.529	0.020	0.020	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.024	-0.001	23.018	0.017	0.017	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.909	0.954	22.761	0.104	0.104	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.010	0.009	20.513	-0.018	-0.018	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.002	0.000	17.308	0.019	0.019	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.042	-0.011	18.373	0.018	0.018	0.000	0.000	0.000	0.000
215	A	216	ILE	0	-0.013	0.001	14.641	0.011	0.011	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.044	0.005	15.177	-0.018	-0.018	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.030	-0.002	10.698	-0.052	-0.052	0.000	0.000	0.000	0.000
218	A	219	ASP	-1	-0.898	-0.956	10.304	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	220	TRP	0	-0.051	-0.056	12.627	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	221	ILE	0	-0.022	0.013	8.865	0.007	0.007	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.940	0.995	10.586	0.564	0.564	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.944	-0.981	5.997	-0.344	-0.344	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.025	0.014	6.888	0.149	0.149	0.000	0.000	0.000	0.000
224	A	225	ALA	0	-0.041	0.014	8.058	-0.032	-0.032	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.025	0.019	8.732	-0.365	-0.365	0.000	0.000	0.000	0.000
226	A	227	VAL	0	0.004	-0.009	9.608	0.229	0.229	0.000	0.000	0.000	0.000
227	A	228	ILE	0	0.007	0.003	11.895	-0.034	-0.034	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.811	-0.924	14.660	-0.251	-0.251	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.011	-0.013	16.401	0.010	0.010	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.003	0.021	19.505	0.032	0.032	0.000	0.000	0.000	0.000
231	A	232	ILE	0	-0.055	-0.043	19.916	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	233	ASN	0	-0.040	-0.019	21.310	0.026	0.026	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.926	0.952	22.671	0.095	0.095	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.017	0.013	21.285	0.004	0.004	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.862	-0.946	25.449	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.044	-0.007	22.861	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.013	0.005	26.201	0.009	0.009	0.000	0.000	0.000	0.000
238	A	239	LYS	1	0.899	0.953	19.420	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.005	0.002	20.032	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.004	0.006	17.517	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	GLY	0	0.065	0.032	16.884	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.790	-0.919	18.010	-0.151	-0.151	0.000	0.000	0.000	0.000
243	A	244	VAL	0	-0.037	-0.016	12.082	0.014	0.014	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.022	-0.004	12.589	0.010	0.010	0.000	0.000	0.000	0.000
245	A	246	PHE	0	-0.021	-0.017	8.020	-0.016	-0.016	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.910	-0.955	8.743	0.478	0.478	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.873	-0.946	7.705	0.460	0.460	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.021	-0.011	7.020	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.054	-0.011	5.005	-0.535	-0.535	0.000	0.000	0.000	0.000
250	A	251	LYS	1	0.891	0.945	2.837	-4.798	-3.537	0.140	-0.749	-0.653	-0.004
251	A	252	ARG	1	0.952	0.992	2.466	-3.430	-1.910	1.067	-1.282	-1.305	-0.018
252	A	253	ALA	0	-0.010	0.007	4.817	-0.444	-0.385	-0.001	-0.010	-0.047	0.000
253	A	254	SER	0	0.006	-0.015	3.779	-2.045	-1.949	0.001	-0.081	-0.015	0.000
254	A	255	TYR	0	-0.019	-0.008	6.089	-0.110	-0.110	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.009	0.008	7.343	0.180	0.180	0.000	0.000	0.000	0.000
256	A	257	THR	0	0.013	0.019	9.787	0.082	0.082	0.000	0.000	0.000	0.000
257	A	258	PRO	0	-0.038	0.000	11.943	0.039	0.039	0.000	0.000	0.000	0.000
258	A	259	VAL	0	-0.016	0.023	13.154	0.027	0.027	0.000	0.000	0.000	0.000
259	A	260	PRO	0	-0.008	-0.036	16.390	0.035	0.035	0.000	0.000	0.000	0.000
260	A	261	GLY	0	0.010	-0.018	16.725	-0.011	-0.011	0.000	0.000	0.000	0.000
261	A	262	GLY	0	0.060	0.039	16.407	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	263	VAL	0	0.105	0.038	17.018	0.013	0.013	0.000	0.000	0.000	0.000
263	A	264	GLY	0	-0.008	-0.002	19.823	0.023	0.023	0.000	0.000	0.000	0.000
264	A	265	PRO	0	-0.061	-0.038	20.398	0.021	0.021	0.000	0.000	0.000	0.000
265	A	266	MET	0	0.052	0.036	20.728	0.009	0.009	0.000	0.000	0.000	0.000
266	A	267	THR	0	-0.022	0.009	23.515	0.008	0.008	0.000	0.000	0.000	0.000
267	A	268	VAL	0	-0.001	-0.010	26.339	0.011	0.011	0.000	0.000	0.000	0.000
268	A	269	ALA	0	0.002	0.006	25.768	0.010	0.010	0.000	0.000	0.000	0.000
269	A	270	THR	0	0.048	0.011	26.247	0.003	0.003	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.004	0.020	28.790	0.008	0.008	0.000	0.000	0.000	0.000
271	A	272	ILE	0	-0.052	-0.008	31.091	0.010	0.010	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.915	-0.973	28.600	-0.204	-0.204	0.000	0.000	0.000	0.000
273	A	274	ASN	0	-0.026	-0.026	32.187	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	THR	0	-0.032	-0.023	34.415	0.009	0.009	0.000	0.000	0.000	0.000
275	A	276	LEU	0	-0.030	-0.007	34.377	0.006	0.006	0.000	0.000	0.000	0.000
276	A	277	GLN	0	0.006	-0.008	33.702	0.008	0.008	0.000	0.000	0.000	0.000
277	A	278	ALA	0	0.037	0.029	37.231	0.004	0.004	0.000	0.000	0.000	0.000
278	A	279	CYS	0	-0.081	-0.019	40.167	0.006	0.006	0.000	0.000	0.000	0.000
279	A	280	VAL	0	-0.016	-0.034	39.078	0.004	0.004	0.000	0.000	0.000	0.000
280	A	281	GLU	-1	-0.943	-0.965	37.776	-0.126	-0.126	0.000	0.000	0.000	0.000
281	A	282	TYR	0	-0.077	-0.043	39.102	0.001	0.001	0.000	0.000	0.000	0.000
282	A	283	HIS	0	-0.057	-0.032	43.316	0.007	0.007	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.899	-0.922	45.431	-0.070	-0.070	0.000	0.000	0.000	0.000
284	A	285	PRO	0	0.006	0.029	44.758	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	286	GLN	0	-0.041	-0.031	45.099	0.004	0.004	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.921	-0.958	46.064	-0.084	-0.084	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-1.044	-1.018	45.489	-0.085	-0.085	0.000	0.000	0.000	0.000

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