FMO DATABASE

FMODB ID: QVZRY

Calculation Name: 1O9G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O9G

Chain ID: A

ChEMBL ID:

UniProt ID: Q9F5K5

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	OptHSide
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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3009995.054588
FMO2-HF: Nuclear repulsion	2917667.318258
FMO2-HF: Total energy	-92327.73633
FMO2-MP2: Total energy	-92599.354358

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:SER)

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

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.
-26.282	-21.184	12.549	-7.6	-10.044	0.021

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.004

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	TYR	0	-0.039	-0.042	3.702	-0.493	1.961	-0.012	-1.259	-1.182	0.003
4	A	5	ARG	1	0.848	0.914	6.144	-0.853	-0.853	0.000	0.000	0.000	0.000
5	A	6	HIS	0	0.037	0.011	7.639	0.356	0.356	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.011	0.019	9.604	0.050	0.050	0.000	0.000	0.000	0.000
7	A	8	VAL	0	0.025	0.019	10.123	-0.447	-0.447	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.872	-0.934	11.356	-1.086	-1.086	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.856	0.918	13.646	1.165	1.165	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.050	0.028	13.796	0.101	0.101	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.814	-0.882	17.298	-0.432	-0.432	0.000	0.000	0.000	0.000
12	A	13	SER	0	-0.041	-0.030	17.472	0.017	0.017	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.043	-0.045	19.557	0.044	0.044	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.731	-0.834	22.466	-0.214	-0.214	0.000	0.000	0.000	0.000
15	A	16	LEU	0	-0.019	-0.010	19.993	0.028	0.028	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.001	0.032	20.980	0.009	0.009	0.000	0.000	0.000	0.000
17	A	18	CYS	0	-0.048	-0.024	21.322	0.041	0.041	0.000	0.000	0.000	0.000
18	A	19	GLY	0	0.016	0.012	23.149	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.032	0.012	25.696	0.006	0.006	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.056	0.030	26.899	0.018	0.018	0.000	0.000	0.000	0.000
21	A	22	LEU	0	0.030	0.018	22.516	0.019	0.019	0.000	0.000	0.000	0.000
22	A	23	HIS	0	-0.016	-0.013	26.307	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.039	-0.001	25.374	0.009	0.009	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.020	-0.001	25.735	0.011	0.011	0.000	0.000	0.000	0.000
25	A	26	PRO	0	-0.018	0.002	25.996	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.014	0.007	26.510	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	TYR	0	0.023	0.008	23.266	0.016	0.016	0.000	0.000	0.000	0.000
28	A	29	PRO	0	-0.039	0.007	18.408	-0.034	-0.034	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.049	0.025	19.013	0.014	0.014	0.000	0.000	0.000	0.000
30	A	31	PHE	0	-0.026	-0.032	10.858	0.003	0.003	0.000	0.000	0.000	0.000
31	A	32	PRO	0	-0.029	-0.017	11.585	-0.041	-0.041	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.112	0.055	12.954	0.014	0.014	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.847	0.919	10.126	2.044	2.044	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.012	-0.011	6.403	-0.115	-0.115	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.039	0.022	9.464	0.232	0.232	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.011	-0.018	12.213	0.098	0.098	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.741	-0.846	6.057	-1.213	-1.213	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.012	-0.016	8.201	0.293	0.293	0.000	0.000	0.000	0.000
39	A	40	PHE	0	0.069	0.028	9.778	0.151	0.151	0.000	0.000	0.000	0.000
40	A	41	GLN	0	-0.016	-0.016	11.505	0.057	0.057	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.778	0.877	3.032	-1.147	-0.736	0.028	-0.135	-0.304	-0.001
42	A	43	ALA	0	0.038	-0.003	10.342	0.114	0.114	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.003	0.006	13.289	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.043	-0.013	12.363	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	46	ARG	1	0.786	0.885	9.918	-1.370	-1.370	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.010	0.008	15.372	0.015	0.015	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.023	-0.020	18.857	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.002	0.004	21.862	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.937	-0.959	21.362	0.125	0.125	0.000	0.000	0.000	0.000
50	A	51	GLY	0	-0.001	0.007	22.571	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.054	-0.039	23.905	0.013	0.013	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.043	0.029	20.100	0.017	0.017	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.031	0.001	23.445	-0.040	-0.040	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.021	-0.012	18.572	0.035	0.035	0.000	0.000	0.000	0.000
55	A	56	TRP	0	0.005	-0.012	21.641	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.802	-0.904	20.306	0.309	0.309	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.034	-0.016	20.830	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	59	CYS	0	-0.018	-0.013	20.952	0.015	0.015	0.000	0.000	0.000	0.000
59	A	60	CYS	0	-0.010	0.022	21.610	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.047	0.032	22.727	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.016	-0.010	22.959	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.057	0.035	23.557	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	64	TYR	0	-0.056	-0.048	18.188	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	65	LEU	0	0.018	0.003	15.031	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.053	0.025	18.858	-0.017	-0.017	0.000	0.000	0.000	0.000
66	A	67	THR	0	0.035	0.008	20.923	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.042	-0.029	17.209	-0.025	-0.025	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.040	-0.017	15.129	-0.029	-0.029	0.000	0.000	0.000	0.000
69	A	70	GLY	0	0.029	0.014	19.200	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.031	-0.024	22.819	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.040	-0.014	16.610	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.008	0.016	15.884	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.895	0.962	20.652	0.031	0.031	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.880	0.916	22.044	0.140	0.140	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.043	-0.012	20.699	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.037	-0.006	20.923	0.038	0.038	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.924	0.963	24.264	-0.134	-0.134	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.049	-0.044	26.290	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.021	-0.016	23.385	0.018	0.018	0.000	0.000	0.000	0.000
80	A	81	ILE	0	0.000	0.001	25.154	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.011	0.001	24.899	0.021	0.021	0.000	0.000	0.000	0.000
82	A	83	SER	0	0.045	0.009	25.668	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.819	-0.910	25.376	0.211	0.211	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.045	0.018	27.511	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.882	-0.930	29.669	0.124	0.124	0.000	0.000	0.000	0.000
86	A	87	PRO	0	-0.011	-0.029	31.116	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.011	0.009	31.684	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.021	-0.005	27.076	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.010	-0.003	28.595	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.913	-0.933	30.441	0.026	0.026	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.046	-0.033	27.392	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.004	-0.004	26.995	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.024	0.017	28.058	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.922	0.960	31.035	0.028	0.028	0.000	0.000	0.000	0.000
95	A	96	ASN	0	-0.064	-0.033	25.944	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.058	0.019	25.858	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	98	ALA	0	0.018	0.023	28.762	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.090	-0.050	27.641	-0.009	-0.009	0.000	0.000	0.000	0.000
99	A	100	LEU	0	0.024	0.015	25.240	-0.013	-0.013	0.000	0.000	0.000	0.000
100	A	101	SER	0	0.010	0.012	29.215	0.004	0.004	0.000	0.000	0.000	0.000
101	A	102	PRO	0	0.092	0.022	32.717	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	103	ALA	0	0.017	0.023	34.450	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.052	0.030	33.820	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	-0.030	-0.018	29.073	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.044	-0.037	33.159	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.010	0.011	36.658	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.804	0.890	29.874	0.082	0.082	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.765	-0.875	34.800	-0.108	-0.108	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.015	0.001	35.699	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.820	-0.895	35.318	-0.065	-0.065	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.763	0.879	30.487	0.117	0.117	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.886	0.913	36.681	0.100	0.100	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.879	-0.930	39.651	-0.057	-0.057	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.025	-0.018	36.225	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.070	-0.048	38.969	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.864	-0.918	40.417	-0.094	-0.094	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.899	0.975	43.093	0.063	0.063	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.074	-0.065	39.924	0.002	0.002	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.064	0.051	42.079	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.885	0.943	33.122	0.158	0.158	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.078	0.020	35.456	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	SER	0	0.045	0.014	31.738	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.059	-0.013	32.847	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.077	0.032	35.003	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.954	-0.972	30.648	-0.225	-0.225	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.015	-0.020	30.372	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.011	0.011	31.430	0.005	0.005	0.000	0.000	0.000	0.000
128	A	129	GLN	0	-0.014	0.001	31.543	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.032	0.026	27.750	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.016	-0.013	29.224	0.002	0.002	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.862	0.929	31.093	0.152	0.152	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.854	0.893	28.010	0.230	0.230	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.031	-0.020	24.569	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.895	0.946	28.437	0.098	0.098	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.852	-0.906	31.683	-0.122	-0.122	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.878	0.915	25.308	0.218	0.218	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.001	0.016	27.990	0.009	0.009	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.062	-0.060	29.390	0.017	0.017	0.000	0.000	0.000	0.000
139	A	140	ALA	0	-0.024	-0.007	30.628	0.009	0.009	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.869	-0.913	24.894	-0.138	-0.138	0.000	0.000	0.000	0.000
141	A	142	GLY	0	0.017	0.005	28.181	0.012	0.012	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.010	0.014	30.729	0.010	0.010	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.025	-0.023	30.876	0.000	0.000	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.015	0.016	25.163	0.005	0.005	0.000	0.000	0.000	0.000
145	A	146	PRO	0	-0.029	-0.014	29.760	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.006	-0.005	28.647	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	ALA	0	0.007	0.017	29.528	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.004	-0.009	28.695	0.009	0.009	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.891	0.959	30.529	-0.131	-0.131	0.000	0.000	0.000	0.000
150	A	151	THR	0	0.029	0.013	30.698	0.006	0.006	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.044	-0.031	30.082	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.808	-0.900	28.941	0.256	0.256	0.000	0.000	0.000	0.000
153	A	154	VAL	0	0.003	0.004	23.654	0.007	0.007	0.000	0.000	0.000	0.000
154	A	155	PHE	0	-0.046	-0.020	23.531	0.039	0.039	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.857	-0.918	27.774	0.212	0.212	0.000	0.000	0.000	0.000
156	A	157	PRO	0	0.019	-0.003	29.781	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.864	0.925	30.925	-0.205	-0.205	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.018	0.024	31.988	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	160	LEU	0	-0.031	-0.004	27.556	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.015	0.004	31.183	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.016	0.002	33.670	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.023	-0.011	28.625	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.023	-0.008	27.424	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.057	-0.021	31.193	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.013	0.008	34.088	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.026	-0.005	29.357	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.020	0.002	28.435	0.011	0.011	0.000	0.000	0.000	0.000
168	A	169	PRO	0	-0.040	-0.034	23.875	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.762	-0.860	21.815	0.273	0.273	0.000	0.000	0.000	0.000
170	A	171	VAL	0	-0.013	-0.010	16.622	0.057	0.057	0.000	0.000	0.000	0.000
171	A	172	VAL	0	0.013	0.018	18.573	-0.058	-0.058	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.047	-0.029	13.471	0.100	0.100	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.006	-0.021	15.912	-0.071	-0.071	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.760	-0.882	14.421	0.420	0.420	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.018	-0.004	15.946	-0.037	-0.037	0.000	0.000	0.000	0.000
176	A	177	PRO	0	0.073	0.035	18.044	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.016	-0.045	17.166	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.009	0.013	21.869	0.002	0.002	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.843	-0.921	21.860	0.337	0.337	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.734	0.877	16.335	-0.271	-0.271	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.025	-0.008	21.462	-0.025	-0.025	0.000	0.000	0.000	0.000
182	A	183	HIS	0	0.030	0.010	21.194	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	184	TRP	0	0.029	0.012	22.332	0.038	0.038	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.913	-0.972	20.333	0.102	0.102	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.071	-0.014	18.402	0.011	0.011	0.000	0.000	0.000	0.000
186	A	187	GLN	0	-0.045	-0.040	14.240	0.023	0.023	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.033	0.023	17.498	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.012	0.003	17.883	0.112	0.112	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.012	-0.016	19.189	0.022	0.022	0.000	0.000	0.000	0.000
190	A	191	GLN	0	0.008	0.005	20.171	0.013	0.013	0.000	0.000	0.000	0.000
191	A	192	PRO	0	0.081	0.040	22.122	0.005	0.005	0.000	0.000	0.000	0.000
192	A	193	VAL	0	0.021	0.022	16.474	0.007	0.007	0.000	0.000	0.000	0.000
193	A	194	ALA	0	-0.004	-0.011	19.840	0.007	0.007	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.019	-0.013	21.557	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.027	0.025	19.292	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.026	-0.028	16.957	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	198	ARG	1	0.971	0.982	21.273	-0.475	-0.475	0.000	0.000	0.000	0.000
198	A	199	SER	0	-0.012	-0.007	24.672	-0.032	-0.032	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.035	0.021	20.971	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.031	-0.018	22.988	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.093	-0.054	24.653	-0.029	-0.029	0.000	0.000	0.000	0.000
202	A	203	ALA	0	-0.004	-0.001	27.386	-0.025	-0.025	0.000	0.000	0.000	0.000
203	A	204	LEU	0	-0.054	-0.009	22.250	-0.014	-0.014	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.023	0.024	24.936	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	ALA	0	0.053	0.008	24.680	0.034	0.034	0.000	0.000	0.000	0.000
206	A	207	HIS	0	-0.059	-0.060	22.159	0.058	0.058	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.007	0.028	20.681	0.036	0.036	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.030	-0.017	14.412	0.081	0.081	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.019	0.006	17.135	-0.059	-0.059	0.000	0.000	0.000	0.000
210	A	211	ALA	0	-0.025	-0.016	12.453	0.193	0.193	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.042	0.026	12.987	-0.147	-0.147	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.079	-0.062	9.977	0.257	0.257	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.643	-0.819	11.389	0.440	0.440	0.000	0.000	0.000	0.000
214	A	215	ARG	1	0.888	0.949	11.412	0.145	0.145	0.000	0.000	0.000	0.000
215	A	216	SER	0	0.079	0.037	11.340	0.080	0.080	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.832	0.904	7.287	-0.079	-0.079	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.964	0.959	7.797	-2.258	-2.258	0.000	0.000	0.000	0.000
218	A	219	ILE	0	0.053	0.066	9.974	-0.290	-0.290	0.000	0.000	0.000	0.000
219	A	220	PRO	0	0.017	0.016	12.405	0.231	0.231	0.000	0.000	0.000	0.000
220	A	221	VAL	0	0.047	0.005	13.910	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	222	ALA	0	-0.027	0.028	16.406	-0.070	-0.070	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.031	-0.001	18.322	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	224	VAL	0	0.046	0.033	17.729	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.954	0.977	14.690	-1.116	-1.116	0.000	0.000	0.000	0.000
225	A	226	ALA	0	-0.023	-0.017	11.234	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	LEU	0	0.001	0.009	12.790	0.043	0.043	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.766	-0.862	6.808	2.265	2.265	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.813	0.896	6.179	-3.142	-3.142	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.009	0.015	2.592	0.101	1.815	1.654	-1.394	-1.974	0.012
230	A	231	LYS	1	0.940	0.958	1.942	-13.477	-15.323	8.139	-2.763	-3.529	0.031
231	A	232	ILE	0	0.023	0.019	2.395	-10.583	-8.280	2.741	-2.038	-3.005	-0.024
232	A	233	GLY	0	0.062	0.039	4.684	1.204	1.266	-0.001	-0.011	-0.050	0.000
233	A	234	THR	0	-0.033	-0.034	7.241	0.275	0.275	0.000	0.000	0.000	0.000
234	A	235	ARG	1	0.798	0.900	8.437	0.099	0.099	0.000	0.000	0.000	0.000
235	A	236	SER	0	-0.064	-0.024	6.641	0.211	0.211	0.000	0.000	0.000	0.000
236	A	237	ALA	0	0.062	0.036	6.724	-0.791	-0.791	0.000	0.000	0.000	0.000
237	A	238	VAL	0	-0.085	-0.045	7.493	1.272	1.272	0.000	0.000	0.000	0.000
238	A	239	MET	0	0.024	0.031	9.307	-0.388	-0.388	0.000	0.000	0.000	0.000
239	A	240	VAL	0	-0.009	-0.014	12.292	0.155	0.155	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.941	0.996	15.584	-0.748	-0.748	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.022	0.017	18.720	0.005	0.005	0.000	0.000	0.000	0.000
242	A	243	ALA	0	0.041	0.004	21.953	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.854	-0.942	18.956	0.735	0.735	0.000	0.000	0.000	0.000
244	A	245	VAL	0	-0.073	-0.039	19.845	0.008	0.008	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.037	-0.021	22.107	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.936	-0.962	24.401	0.378	0.378	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.075	-0.019	22.622	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	249	GLY	0	0.023	0.033	24.765	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	250	PRO	0	-0.085	-0.055	26.807	0.022	0.022	0.000	0.000	0.000	0.000

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