FMO DATABASE

FMODB ID: 2J19R

Calculation Name: 3H49-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H49

Chain ID: A

ChEMBL ID:

UniProt ID: P77493

Base Structure: X-ray

Registration Date: 2023-09-20

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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4339426.229497
FMO2-HF: Nuclear repulsion	4221896.28902
FMO2-HF: Total energy	-117529.940477
FMO2-MP2: Total energy	-117868.431018

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:3:ASN)

Summations of interaction energy for fragment #1(A:3:ASN)

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.
-19.651	-48.679	50.635	-12.901	-8.705	0.058

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.005

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	5	ASP	-1	-0.808	-0.893	3.805	-10.849	-9.100	-0.011	-0.628	-1.110	0.001
4	A	6	VAL	0	0.013	0.001	5.777	0.787	0.787	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.025	0.027	9.131	0.523	0.523	0.000	0.000	0.000	0.000
6	A	8	CYS	0	-0.015	-0.003	11.526	-0.166	-0.166	0.000	0.000	0.000	0.000
7	A	9	ILE	0	0.022	0.013	14.642	0.174	0.174	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.082	0.029	17.878	-0.069	-0.069	0.000	0.000	0.000	0.000
9	A	11	ALA	0	-0.010	0.014	20.219	0.080	0.080	0.000	0.000	0.000	0.000
10	A	12	ALA	0	-0.005	0.014	19.524	-0.018	-0.018	0.000	0.000	0.000	0.000
11	A	13	ILE	0	-0.028	-0.030	21.535	0.009	0.009	0.000	0.000	0.000	0.000
12	A	14	VAL	0	-0.028	-0.011	24.127	0.033	0.033	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.885	-0.939	26.667	0.155	0.155	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.003	-0.021	29.094	0.023	0.023	0.000	0.000	0.000	0.000
15	A	17	PRO	0	-0.068	-0.023	31.159	-0.017	-0.017	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.006	0.003	34.148	0.008	0.008	0.000	0.000	0.000	0.000
17	A	19	GLN	0	-0.020	0.008	35.775	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	20	PRO	0	-0.053	-0.014	39.286	0.009	0.009	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.014	-0.012	41.143	0.004	0.004	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.116	0.041	43.716	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	23	LYS	1	0.965	0.955	46.370	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	24	ASN	0	0.007	0.007	48.704	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	ILE	0	-0.020	0.008	44.440	0.002	0.002	0.000	0.000	0.000	0.000
24	A	26	PHE	0	-0.063	-0.042	46.131	0.005	0.005	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.933	-0.956	50.338	0.060	0.060	0.000	0.000	0.000	0.000
26	A	28	VAL	0	-0.066	-0.026	50.597	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	ASP	-1	-0.906	-0.948	51.496	0.092	0.092	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.078	-0.050	48.377	0.008	0.008	0.000	0.000	0.000	0.000
29	A	31	TYR	0	0.018	0.012	45.101	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.038	-0.009	45.026	0.007	0.007	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.023	0.008	39.727	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.906	-0.957	40.546	0.127	0.127	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.895	0.934	30.444	-0.218	-0.218	0.000	0.000	0.000	0.000
34	A	36	ILE	0	0.044	0.039	35.474	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.083	-0.047	30.934	0.016	0.016	0.000	0.000	0.000	0.000
36	A	38	MET	0	0.031	0.019	28.614	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	THR	0	-0.021	-0.014	25.343	0.013	0.013	0.000	0.000	0.000	0.000
38	A	40	THR	0	-0.044	-0.010	20.377	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	41	GLY	0	0.054	0.031	23.227	-0.023	-0.023	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.015	0.004	22.523	0.038	0.038	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.791	-0.886	21.268	0.020	0.020	0.000	0.000	0.000	0.000
42	A	44	ALA	0	-0.002	0.007	18.056	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.005	0.006	16.641	0.038	0.038	0.000	0.000	0.000	0.000
44	A	46	ASN	0	-0.027	-0.013	16.661	0.104	0.104	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.814	-0.876	15.789	-0.304	-0.304	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.009	0.002	12.591	-0.065	-0.065	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.050	-0.007	12.086	0.139	0.139	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.005	-0.007	13.551	0.020	0.020	0.000	0.000	0.000	0.000
49	A	51	ILE	0	0.024	0.002	9.908	-0.110	-0.110	0.000	0.000	0.000	0.000
50	A	52	SER	0	-0.029	-0.024	8.931	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.687	0.821	9.821	-0.435	-0.435	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.072	-0.022	12.468	-0.062	-0.062	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.020	-0.002	9.035	-0.181	-0.181	0.000	0.000	0.000	0.000
54	A	56	HIS	1	0.800	0.911	6.036	1.976	1.976	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.936	0.966	1.604	-18.599	-49.450	50.649	-12.243	-7.555	0.057
56	A	58	THR	0	0.052	0.020	5.001	-1.391	-1.413	-0.001	-0.007	0.030	0.000
57	A	59	ALA	0	-0.011	0.002	8.027	1.018	1.018	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.017	0.002	9.945	-0.459	-0.459	0.000	0.000	0.000	0.000
59	A	61	MET	0	-0.071	-0.013	12.999	0.122	0.122	0.000	0.000	0.000	0.000
60	A	62	SER	0	0.013	-0.035	16.278	-0.097	-0.097	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.851	0.923	19.620	-0.236	-0.236	0.000	0.000	0.000	0.000
62	A	64	ILE	0	-0.038	0.002	20.490	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.099	0.041	23.721	0.004	0.004	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.873	0.945	23.360	-0.609	-0.609	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.735	-0.860	26.368	0.391	0.391	0.000	0.000	0.000	0.000
66	A	68	ALA	0	0.025	-0.003	26.099	0.045	0.045	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.022	0.019	26.097	0.032	0.032	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.055	0.018	23.481	0.027	0.027	0.000	0.000	0.000	0.000
69	A	71	GLN	0	-0.064	-0.037	20.503	0.052	0.052	0.000	0.000	0.000	0.000
70	A	72	PHE	0	0.004	0.014	21.450	0.082	0.082	0.000	0.000	0.000	0.000
71	A	73	ILE	0	0.039	0.015	19.033	0.052	0.052	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.015	-0.005	16.891	0.109	0.109	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.882	-0.969	16.723	1.102	1.102	0.000	0.000	0.000	0.000
74	A	76	HIS	0	-0.079	-0.053	16.933	0.109	0.109	0.000	0.000	0.000	0.000
75	A	77	CYS	0	-0.002	-0.004	13.718	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	ARG	1	0.912	0.977	12.867	-1.220	-1.220	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.871	0.941	13.204	-0.600	-0.600	0.000	0.000	0.000	0.000
78	A	80	GLU	-1	-0.809	-0.878	12.891	0.739	0.739	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.078	-0.027	7.987	0.350	0.350	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.026	-0.001	8.052	0.648	0.648	0.000	0.000	0.000	0.000
81	A	83	ASP	-1	-0.867	-0.924	7.096	4.334	4.334	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.052	-0.004	9.113	-0.653	-0.653	0.000	0.000	0.000	0.000
83	A	85	GLN	0	-0.064	-0.025	9.969	-0.549	-0.549	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.034	0.005	12.398	-0.142	-0.142	0.000	0.000	0.000	0.000
85	A	87	LEU	0	-0.031	0.019	14.458	-0.184	-0.184	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.963	0.986	16.714	-0.428	-0.428	0.000	0.000	0.000	0.000
87	A	89	GLN	0	-0.025	-0.033	19.647	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	90	ASP	-1	-0.839	-0.902	22.867	0.309	0.309	0.000	0.000	0.000	0.000
89	A	91	VAL	0	0.023	-0.008	26.291	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	92	SER	0	-0.084	-0.039	29.313	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.066	-0.026	26.385	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.869	-0.919	29.902	0.280	0.280	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.049	-0.070	25.382	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	96	SER	0	-0.032	-0.023	27.713	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.008	0.013	28.210	0.020	0.020	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.022	-0.013	30.034	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.025	0.013	31.889	0.009	0.009	0.000	0.000	0.000	0.000
98	A	100	GLY	0	0.001	-0.005	34.523	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.026	-0.006	35.377	0.008	0.008	0.000	0.000	0.000	0.000
100	A	102	VAL	0	-0.031	-0.024	35.789	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	103	THR	0	0.027	-0.001	38.893	0.006	0.006	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.874	-0.960	41.380	0.059	0.059	0.000	0.000	0.000	0.000
103	A	105	ASP	-1	-0.919	-0.921	42.274	0.027	0.027	0.000	0.000	0.000	0.000
104	A	106	GLY	0	-0.007	0.003	39.061	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	107	GLU	-1	-0.986	-0.988	37.633	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.932	0.936	32.141	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.032	0.009	37.658	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	110	PHE	0	0.012	-0.010	32.461	0.009	0.009	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.006	0.027	36.536	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	112	THR	0	-0.022	-0.021	33.579	0.010	0.010	0.000	0.000	0.000	0.000
111	A	113	ASN	0	0.096	0.044	33.113	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	114	ARG	1	0.948	0.981	33.636	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	115	ASN	0	-0.026	-0.018	34.462	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.008	0.001	31.335	0.015	0.015	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.048	0.026	25.692	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.032	-0.016	26.377	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	TRP	0	0.009	-0.018	27.435	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.910	0.961	28.468	-0.196	-0.196	0.000	0.000	0.000	0.000
119	A	121	LEU	0	-0.043	0.010	21.767	0.007	0.007	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.019	-0.004	24.961	-0.041	-0.041	0.000	0.000	0.000	0.000
121	A	123	ILE	0	0.061	0.016	23.040	0.019	0.019	0.000	0.000	0.000	0.000
122	A	124	ASP	-1	-0.945	-0.960	22.825	0.141	0.141	0.000	0.000	0.000	0.000
123	A	125	ASP	-1	-0.891	-0.954	20.880	0.329	0.329	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.034	-0.019	17.644	0.046	0.046	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.855	-0.945	14.903	0.485	0.485	0.000	0.000	0.000	0.000
126	A	128	PHE	0	0.058	0.006	15.139	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	129	ALA	0	-0.056	-0.009	15.058	-0.144	-0.144	0.000	0.000	0.000	0.000
128	A	130	ARG	1	0.816	0.886	7.593	-2.296	-2.296	0.000	0.000	0.000	0.000
129	A	131	PHE	0	0.038	0.012	10.220	-0.247	-0.247	0.000	0.000	0.000	0.000
130	A	132	SER	0	-0.068	-0.019	10.471	-0.233	-0.233	0.000	0.000	0.000	0.000
131	A	133	GLN	0	-0.045	-0.032	5.782	-0.476	-0.476	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.025	0.008	5.176	-1.229	-1.281	-0.001	-0.004	0.057	0.000
133	A	135	LYS	1	0.873	0.925	3.857	9.067	9.215	-0.001	-0.019	-0.127	0.000
134	A	136	LEU	0	-0.032	-0.008	8.472	0.412	0.412	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.013	0.007	11.058	0.012	0.012	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.051	-0.061	13.758	-0.021	-0.021	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.003	-0.003	16.213	0.102	0.102	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.010	-0.005	18.663	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.064	-0.050	20.473	0.049	0.049	0.000	0.000	0.000	0.000
140	A	142	ILE	0	0.049	0.037	24.236	0.033	0.033	0.000	0.000	0.000	0.000
141	A	143	PHE	0	0.023	-0.008	26.100	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	ASN	0	0.032	0.018	24.776	0.021	0.021	0.000	0.000	0.000	0.000
143	A	145	SER	0	0.011	0.003	25.903	0.027	0.027	0.000	0.000	0.000	0.000
144	A	146	PRO	0	0.006	-0.015	27.936	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	147	LEU	0	-0.023	0.000	28.998	-0.011	-0.011	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.050	-0.004	23.047	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.835	-0.919	27.048	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	150	GLY	0	0.065	0.025	27.997	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	151	LYS	1	0.968	0.974	28.211	0.076	0.076	0.000	0.000	0.000	0.000
150	A	152	ALA	0	0.025	0.030	25.933	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.007	-0.008	23.432	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	154	THR	0	0.001	0.002	23.408	-0.051	-0.051	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.911	-0.935	23.425	-0.236	-0.236	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.013	-0.030	18.881	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	157	PHE	0	0.017	-0.018	19.270	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.003	0.002	19.923	-0.082	-0.082	0.000	0.000	0.000	0.000
157	A	159	GLN	0	-0.055	-0.025	18.084	-0.089	-0.089	0.000	0.000	0.000	0.000
158	A	160	ALA	0	-0.001	-0.010	15.515	-0.084	-0.084	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.824	0.878	15.559	0.722	0.722	0.000	0.000	0.000	0.000
160	A	162	ALA	0	-0.045	-0.002	17.951	-0.056	-0.056	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.860	0.927	12.828	0.585	0.585	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.069	-0.034	12.892	-0.286	-0.286	0.000	0.000	0.000	0.000
163	A	165	MET	0	-0.004	0.035	10.465	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	166	ILE	0	-0.014	-0.006	12.662	0.205	0.205	0.000	0.000	0.000	0.000
165	A	167	ILE	0	0.008	0.002	14.469	-0.042	-0.042	0.000	0.000	0.000	0.000
166	A	168	CYS	0	-0.045	-0.016	16.136	0.018	0.018	0.000	0.000	0.000	0.000
167	A	169	ALA	0	0.037	0.018	18.426	0.034	0.034	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.811	-0.871	21.273	-0.215	-0.215	0.000	0.000	0.000	0.000
169	A	171	MET	0	-0.100	-0.073	23.491	0.002	0.002	0.000	0.000	0.000	0.000
170	A	172	ILE	0	0.056	0.062	27.156	0.008	0.008	0.000	0.000	0.000	0.000
171	A	173	LYS	1	0.883	0.931	29.646	0.037	0.037	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.008	0.008	33.126	0.014	0.014	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.836	0.906	29.359	-0.035	-0.035	0.000	0.000	0.000	0.000
174	A	176	LEU	0	-0.113	-0.067	35.229	0.014	0.014	0.000	0.000	0.000	0.000
175	A	177	ASN	0	-0.056	-0.023	37.568	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.796	-0.878	33.528	-0.035	-0.035	0.000	0.000	0.000	0.000
177	A	179	THR	0	-0.011	-0.016	36.237	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	180	LEU	0	0.010	-0.018	32.334	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.888	-0.956	33.600	-0.145	-0.145	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.886	-0.925	34.191	-0.093	-0.093	0.000	0.000	0.000	0.000
181	A	183	ILE	0	-0.052	-0.038	29.108	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	184	CYS	0	-0.073	-0.017	29.501	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	185	GLU	-1	-0.868	-0.939	29.199	-0.220	-0.220	0.000	0.000	0.000	0.000
184	A	186	ALA	0	0.009	0.025	25.725	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.011	-0.016	25.226	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.055	-0.009	25.965	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	189	TYR	0	-0.047	-0.040	21.955	-0.038	-0.038	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.038	-0.011	21.315	-0.070	-0.070	0.000	0.000	0.000	0.000
189	A	191	ASP	-1	-0.834	-0.894	18.306	-0.811	-0.811	0.000	0.000	0.000	0.000
190	A	192	TYR	0	-0.025	-0.044	17.969	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	193	LEU	0	0.034	0.020	21.286	0.001	0.001	0.000	0.000	0.000	0.000
192	A	194	PHE	0	-0.026	-0.032	19.241	-0.017	-0.017	0.000	0.000	0.000	0.000
193	A	195	PRO	0	0.017	0.035	24.546	0.032	0.032	0.000	0.000	0.000	0.000
194	A	196	ASN	0	0.035	0.009	27.409	-0.013	-0.013	0.000	0.000	0.000	0.000
195	A	197	PHE	0	0.060	0.008	29.995	0.011	0.011	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.006	-0.010	33.199	0.004	0.004	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.834	-0.940	30.815	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	200	ALA	0	0.029	0.020	32.040	0.002	0.002	0.000	0.000	0.000	0.000
199	A	201	LYS	1	0.911	0.990	33.896	0.106	0.106	0.000	0.000	0.000	0.000
200	A	202	LEU	0	-0.051	-0.020	37.321	0.004	0.004	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.014	0.001	32.667	0.002	0.002	0.000	0.000	0.000	0.000
202	A	204	THR	0	-0.044	-0.037	35.198	0.000	0.000	0.000	0.000	0.000	0.000
203	A	205	GLY	0	0.022	0.011	37.830	0.002	0.002	0.000	0.000	0.000	0.000
204	A	206	LYS	1	0.854	0.939	39.068	0.144	0.144	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.866	-0.953	39.937	-0.098	-0.098	0.000	0.000	0.000	0.000
206	A	208	THR	0	-0.082	-0.070	39.885	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	209	LEU	0	0.009	-0.021	33.359	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	210	ASP	-1	-0.886	-0.928	34.991	-0.230	-0.230	0.000	0.000	0.000	0.000
209	A	211	GLU	-1	-0.737	-0.841	36.352	-0.151	-0.151	0.000	0.000	0.000	0.000
210	A	212	ILE	0	-0.063	-0.030	33.866	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.033	-0.028	32.123	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	ASP	-1	-0.850	-0.931	32.638	-0.242	-0.242	0.000	0.000	0.000	0.000
213	A	215	CYS	0	-0.087	-0.029	34.743	0.002	0.002	0.000	0.000	0.000	0.000
214	A	216	PHE	0	0.038	0.011	29.552	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	217	LEU	0	-0.041	-0.018	29.179	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.036	-0.009	31.305	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	220	GLY	0	0.038	0.016	28.924	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	221	VAL	0	-0.036	0.004	25.083	-0.041	-0.041	0.000	0.000	0.000	0.000
219	A	222	LYS	1	0.797	0.914	22.882	0.498	0.498	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.025	-0.024	23.334	0.018	0.018	0.000	0.000	0.000	0.000
221	A	224	VAL	0	0.007	0.025	24.756	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	225	VAL	0	-0.049	-0.035	22.915	0.003	0.003	0.000	0.000	0.000	0.000
223	A	226	ILE	0	0.047	0.026	26.057	0.014	0.014	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.955	0.991	25.968	0.174	0.174	0.000	0.000	0.000	0.000
225	A	228	THR	0	-0.045	-0.071	28.535	0.013	0.013	0.000	0.000	0.000	0.000
226	A	229	GLY	0	-0.045	-0.021	31.494	0.004	0.004	0.000	0.000	0.000	0.000
227	A	230	LYS	1	1.012	1.004	32.307	0.114	0.114	0.000	0.000	0.000	0.000
228	A	231	ASP	-1	-0.858	-0.908	33.799	-0.169	-0.169	0.000	0.000	0.000	0.000
229	A	232	GLY	0	-0.030	-0.019	29.289	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	233	CYS	0	-0.012	-0.002	26.584	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	234	PHE	0	0.003	0.000	29.002	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	235	ILE	0	-0.008	-0.015	24.699	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	236	LYS	1	0.841	0.923	28.614	0.270	0.270	0.000	0.000	0.000	0.000
234	A	237	ARG	1	0.909	0.961	24.162	0.495	0.495	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.053	0.017	29.691	0.023	0.023	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.842	-0.922	30.049	-0.404	-0.404	0.000	0.000	0.000	0.000
237	A	240	MET	0	-0.047	-0.022	28.092	-0.015	-0.015	0.000	0.000	0.000	0.000
238	A	241	THR	0	0.045	0.025	31.577	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	242	MET	0	-0.071	-0.032	27.357	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	243	LYS	1	0.956	0.980	30.843	0.248	0.248	0.000	0.000	0.000	0.000
241	A	244	VAL	0	-0.045	-0.017	26.454	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	245	PRO	0	0.005	0.001	29.383	0.002	0.002	0.000	0.000	0.000	0.000
243	A	246	ALA	0	0.027	0.037	29.062	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.043	-0.010	27.695	0.001	0.001	0.000	0.000	0.000	0.000
245	A	248	ALA	0	0.010	-0.005	29.923	0.016	0.016	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.001	-0.005	32.908	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	250	ILE	0	-0.024	-0.009	29.716	0.009	0.009	0.000	0.000	0.000	0.000
248	A	251	THR	0	-0.049	-0.011	32.973	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.007	-0.021	31.243	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	253	ILE	0	-0.046	0.019	30.766	0.002	0.002	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.756	-0.881	29.284	0.052	0.052	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.037	-0.015	29.544	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	256	ILE	0	-0.005	-0.004	27.645	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.063	0.023	24.426	0.015	0.015	0.000	0.000	0.000	0.000
255	A	258	ALA	0	-0.031	0.002	23.542	-0.030	-0.030	0.000	0.000	0.000	0.000
256	A	259	GLY	0	-0.020	-0.016	24.125	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	260	ASP	-1	-0.681	-0.844	20.454	-0.073	-0.073	0.000	0.000	0.000	0.000
258	A	261	ASN	0	-0.082	-0.083	19.593	-0.050	-0.050	0.000	0.000	0.000	0.000
259	A	262	PHE	0	-0.060	-0.033	19.611	-0.065	-0.065	0.000	0.000	0.000	0.000
260	A	263	ALA	0	0.083	0.042	19.163	-0.075	-0.075	0.000	0.000	0.000	0.000
261	A	264	SER	0	0.015	-0.008	15.641	-0.093	-0.093	0.000	0.000	0.000	0.000
262	A	265	GLY	0	-0.006	-0.002	15.015	-0.132	-0.132	0.000	0.000	0.000	0.000
263	A	266	PHE	0	-0.015	-0.022	16.447	-0.095	-0.095	0.000	0.000	0.000	0.000
264	A	267	ILE	0	0.055	0.021	12.124	-0.135	-0.135	0.000	0.000	0.000	0.000
265	A	268	ALA	0	-0.027	-0.007	11.555	-0.264	-0.264	0.000	0.000	0.000	0.000
266	A	269	ALA	0	-0.034	-0.015	12.233	-0.192	-0.192	0.000	0.000	0.000	0.000
267	A	270	LEU	0	0.003	-0.009	14.284	-0.084	-0.084	0.000	0.000	0.000	0.000
268	A	271	LEU	0	-0.033	-0.004	8.034	-0.168	-0.168	0.000	0.000	0.000	0.000
269	A	272	GLU	-1	-0.873	-0.924	10.324	-1.575	-1.575	0.000	0.000	0.000	0.000
270	A	273	GLY	0	-0.017	0.002	11.981	0.104	0.104	0.000	0.000	0.000	0.000
271	A	274	LYS	1	0.895	0.969	14.775	1.019	1.019	0.000	0.000	0.000	0.000
272	A	275	ASN	0	0.023	0.008	17.661	0.044	0.044	0.000	0.000	0.000	0.000
273	A	276	LEU	0	0.108	0.036	20.748	0.000	0.000	0.000	0.000	0.000	0.000
274	A	277	ARG	1	0.956	0.978	22.550	0.513	0.513	0.000	0.000	0.000	0.000
275	A	278	GLU	-1	-0.927	-0.970	20.161	-0.694	-0.694	0.000	0.000	0.000	0.000
276	A	279	CYS	0	-0.005	0.004	18.321	-0.012	-0.012	0.000	0.000	0.000	0.000
277	A	280	ALA	0	0.042	0.024	19.830	0.037	0.037	0.000	0.000	0.000	0.000
278	A	281	ARG	1	0.919	0.959	23.057	0.414	0.414	0.000	0.000	0.000	0.000
279	A	282	PHE	0	0.017	0.017	15.684	0.040	0.040	0.000	0.000	0.000	0.000
280	A	283	ALA	0	0.014	0.025	20.258	0.043	0.043	0.000	0.000	0.000	0.000
281	A	284	ASN	0	0.010	-0.023	21.059	0.067	0.067	0.000	0.000	0.000	0.000
282	A	285	ALA	0	-0.023	-0.001	21.934	0.043	0.043	0.000	0.000	0.000	0.000
283	A	286	THR	0	-0.001	-0.019	18.579	0.033	0.033	0.000	0.000	0.000	0.000
284	A	287	ALA	0	-0.011	-0.007	21.279	0.052	0.052	0.000	0.000	0.000	0.000
285	A	288	ALA	0	0.009	0.012	24.095	0.037	0.037	0.000	0.000	0.000	0.000
286	A	289	ILE	0	-0.007	-0.008	22.862	0.030	0.030	0.000	0.000	0.000	0.000
287	A	290	SER	0	-0.100	-0.060	22.919	0.035	0.035	0.000	0.000	0.000	0.000
288	A	291	VAL	0	0.056	0.033	24.598	0.022	0.022	0.000	0.000	0.000	0.000
289	A	292	LEU	0	-0.036	-0.012	27.824	0.011	0.011	0.000	0.000	0.000	0.000
290	A	293	SER	0	-0.055	-0.033	26.238	0.022	0.022	0.000	0.000	0.000	0.000
291	A	294	VAL	0	0.071	0.040	28.386	-0.008	-0.008	0.000	0.000	0.000	0.000
292	A	295	GLY	0	-0.009	0.034	26.524	0.034	0.034	0.000	0.000	0.000	0.000
293	A	296	ALA	0	0.067	0.048	23.074	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	297	THR	0	0.000	0.007	18.835	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	298	THR	0	-0.065	-0.064	20.756	0.033	0.033	0.000	0.000	0.000	0.000
296	A	299	GLY	0	0.013	0.015	23.169	0.008	0.008	0.000	0.000	0.000	0.000
297	A	300	VAL	0	0.030	0.004	17.599	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	301	LYS	1	0.950	0.979	18.482	-0.168	-0.168	0.000	0.000	0.000	0.000
299	A	302	ASN	0	0.044	0.019	15.569	0.007	0.007	0.000	0.000	0.000	0.000
300	A	303	ARG	1	0.832	0.889	12.683	0.841	0.841	0.000	0.000	0.000	0.000
301	A	304	LYS	1	0.956	0.979	16.794	0.205	0.205	0.000	0.000	0.000	0.000
302	A	305	LEU	0	0.013	0.004	19.528	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	306	VAL	0	0.060	0.032	18.799	0.005	0.005	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.927	-0.974	16.768	-0.529	-0.529	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.087	-0.029	20.795	0.010	0.010	0.000	0.000	0.000	0.000
306	A	309	LEU	0	-0.076	-0.024	23.595	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASN)