FMO DATABASE

FMODB ID: 66M2Z

Calculation Name: 2D42-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D42

Chain ID: A

ChEMBL ID:

UniProt ID: Q6L5X8

Base Structure: X-ray

Registration Date: 2023-06-20

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2614294.727371
FMO2-HF: Nuclear repulsion	2518636.366045
FMO2-HF: Total energy	-95658.361326
FMO2-MP2: Total energy	-95941.746472

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.
-20.174	-16.508	15.438	-10.031	-9.076	-0.069

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 : 0.039 / q_NPA : 0.030

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	ILE	0	0.009	0.003	3.814	-0.347	2.378	-0.017	-1.463	-1.246	0.007
4	A	5	ASN	0	0.038	0.010	5.887	-0.082	-0.082	0.000	0.000	0.000	0.000
5	A	6	LEU	0	0.073	0.007	8.363	0.158	0.158	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.003	0.005	11.795	0.065	0.065	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.902	0.954	9.112	-0.355	-0.355	0.000	0.000	0.000	0.000
8	A	9	GLU	-1	-0.820	-0.900	8.988	0.179	0.179	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.023	-0.002	12.422	0.016	0.016	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.896	-0.938	14.761	0.216	0.216	0.000	0.000	0.000	0.000
11	A	12	ILE	0	-0.014	-0.007	11.120	0.020	0.020	0.000	0.000	0.000	0.000
12	A	13	TYR	0	0.024	0.010	15.493	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.009	-0.003	17.755	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.026	-0.020	18.154	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.013	0.007	18.778	0.009	0.009	0.000	0.000	0.000	0.000
16	A	17	TYR	0	0.000	0.003	20.940	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.004	-0.019	23.388	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	19	ASN	0	0.023	0.019	23.959	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.061	-0.014	24.927	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	21	HIS	1	0.842	0.919	26.688	-0.038	-0.038	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.008	0.011	29.027	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.070	-0.035	27.986	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	24	THR	0	0.013	0.015	27.339	0.012	0.012	0.000	0.000	0.000	0.000
24	A	25	TYR	0	-0.027	-0.042	19.305	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.017	0.010	24.722	0.007	0.007	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.016	-0.009	21.981	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	SER	0	0.045	0.025	18.640	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.002	0.005	19.346	0.010	0.010	0.000	0.000	0.000	0.000
29	A	30	SER	0	0.083	0.037	18.833	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.856	-0.938	20.565	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.856	-0.932	24.112	-0.131	-0.131	0.000	0.000	0.000	0.000
32	A	33	THR	0	-0.100	-0.046	25.872	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	34	ASN	0	-0.071	-0.045	25.434	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	35	PRO	0	-0.014	0.017	21.190	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	36	ILE	0	0.002	0.005	15.661	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	37	ARG	1	0.930	0.951	17.919	0.276	0.276	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.028	0.025	12.222	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.039	-0.029	16.458	0.042	0.042	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.010	0.005	17.676	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.032	-0.019	14.020	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.870	-0.931	15.571	-0.445	-0.445	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.023	-0.005	14.484	-0.142	-0.142	0.000	0.000	0.000	0.000
43	A	44	ARG	1	0.875	0.936	15.487	0.639	0.639	0.000	0.000	0.000	0.000
44	A	45	ILE	0	0.015	-0.009	15.612	-0.075	-0.075	0.000	0.000	0.000	0.000
45	A	46	PRO	0	-0.043	-0.021	15.601	0.052	0.052	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.850	-0.922	18.644	-0.191	-0.191	0.000	0.000	0.000	0.000
47	A	48	PRO	0	-0.024	-0.025	20.663	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	49	ILE	0	0.036	0.027	22.728	0.012	0.012	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.039	-0.009	22.947	-0.007	-0.007	0.000	0.000	0.000	0.000
50	A	51	THR	0	0.023	0.003	24.785	0.009	0.009	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.891	-0.934	23.553	-0.159	-0.159	0.000	0.000	0.000	0.000
52	A	53	PRO	0	-0.036	-0.017	26.630	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.002	0.006	29.063	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	55	ASN	0	-0.048	-0.024	30.100	0.014	0.014	0.000	0.000	0.000	0.000
55	A	56	HIS	0	-0.018	-0.014	33.137	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.019	-0.013	32.446	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	VAL	0	-0.006	0.005	36.841	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.028	-0.009	36.363	0.000	0.000	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.831	-0.925	40.114	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.946	0.980	43.848	0.046	0.046	0.000	0.000	0.000	0.000
61	A	62	ARG	1	0.862	0.943	47.109	0.058	0.058	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.024	-0.024	50.613	0.001	0.001	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.013	0.033	54.207	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.012	-0.023	57.207	0.001	0.001	0.000	0.000	0.000	0.000
65	A	66	ASN	0	0.003	0.044	60.405	0.001	0.001	0.000	0.000	0.000	0.000
66	A	67	THR	0	-0.013	-0.020	63.649	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	THR	0	-0.031	-0.043	66.572	0.001	0.001	0.000	0.000	0.000	0.000
68	A	69	SER	0	0.025	-0.005	68.848	0.000	0.000	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.007	-0.016	69.783	0.001	0.001	0.000	0.000	0.000	0.000
70	A	71	SER	0	0.027	0.019	65.263	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.038	-0.001	61.388	0.000	0.000	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.854	-0.927	60.170	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	74	GLY	0	-0.010	-0.008	57.766	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.008	-0.011	52.980	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	PHE	0	-0.051	-0.013	49.817	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	SER	0	0.016	0.001	48.558	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	PHE	0	-0.043	-0.022	44.115	0.003	0.003	0.000	0.000	0.000	0.000
78	A	79	SER	0	0.019	-0.002	42.517	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.058	-0.035	39.324	0.004	0.004	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.045	0.032	35.973	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	TYR	0	-0.012	-0.002	30.882	0.007	0.007	0.000	0.000	0.000	0.000
82	A	83	THR	0	0.009	-0.002	28.322	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	SER	0	-0.006	0.020	26.857	0.008	0.008	0.000	0.000	0.000	0.000
84	A	85	ARG	1	0.836	0.884	21.472	0.198	0.198	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.024	-0.011	19.894	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.026	-0.047	15.324	0.023	0.023	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.047	-0.031	13.178	-0.028	-0.028	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.037	-0.026	8.232	0.176	0.176	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.026	-0.028	5.063	0.213	0.213	0.000	0.000	0.000	0.000
90	A	91	ARG	1	0.875	0.952	3.454	0.158	0.831	0.005	-0.327	-0.352	-0.001
91	A	92	ASP	-1	-0.875	-0.930	1.857	-16.604	-19.471	13.214	-5.538	-4.809	-0.044
92	A	93	GLY	0	0.031	-0.027	3.441	2.978	3.331	0.017	-0.039	-0.332	0.001
93	A	94	VAL	0	-0.050	-0.006	5.663	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	95	THR	0	0.040	0.002	8.146	0.229	0.229	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.008	0.005	10.592	0.106	0.106	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.009	-0.007	12.302	0.096	0.096	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.030	-0.009	13.569	0.067	0.067	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.003	0.025	11.642	-0.209	-0.209	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.019	0.008	13.714	0.092	0.092	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.007	-0.001	14.562	-0.120	-0.120	0.000	0.000	0.000	0.000
101	A	102	GLY	0	-0.002	0.009	16.105	0.061	0.061	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.875	0.946	17.747	0.337	0.337	0.000	0.000	0.000	0.000
103	A	104	TYR	0	0.018	0.009	14.297	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.006	-0.033	19.878	0.047	0.047	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.042	0.030	20.502	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	107	ASN	0	-0.048	-0.022	22.632	0.025	0.025	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.009	0.023	21.215	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	PHE	0	0.025	0.016	25.305	0.017	0.017	0.000	0.000	0.000	0.000
109	A	110	PHE	0	0.021	-0.004	25.400	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.866	-0.946	28.805	-0.111	-0.111	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.080	-0.041	29.669	0.015	0.015	0.000	0.000	0.000	0.000
112	A	113	VAL	0	-0.042	-0.009	32.219	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.047	-0.005	33.432	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.014	0.007	32.776	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.012	-0.012	29.952	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	117	GLY	0	0.025	0.013	28.562	0.010	0.010	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.858	0.945	26.291	0.210	0.210	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.025	0.024	20.201	0.008	0.008	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.009	-0.026	22.556	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.002	-0.004	15.126	0.018	0.018	0.000	0.000	0.000	0.000
121	A	122	GLU	-1	-0.856	-0.940	17.857	-0.374	-0.374	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.053	0.048	13.726	-0.015	-0.015	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.010	0.026	11.588	0.084	0.084	0.000	0.000	0.000	0.000
124	A	125	VAL	0	0.031	0.049	8.748	-0.195	-0.195	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.011	-0.044	8.207	-0.451	-0.451	0.000	0.000	0.000	0.000
126	A	127	ASN	0	-0.039	-0.041	6.811	0.146	0.146	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.836	-0.925	2.376	-5.659	-2.877	2.219	-2.664	-2.337	-0.032
128	A	129	ASN	0	-0.049	-0.017	6.632	0.408	0.408	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.928	0.969	10.315	0.224	0.224	0.000	0.000	0.000	0.000
130	A	131	TYR	0	-0.007	0.012	11.739	0.061	0.061	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.056	-0.039	15.592	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	LEU	0	0.005	0.020	18.999	0.005	0.005	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.812	-0.869	21.842	-0.202	-0.202	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.012	-0.008	25.368	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.004	-0.008	27.470	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.029	-0.006	30.621	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	138	ASP	-1	-0.926	-0.975	33.146	-0.119	-0.119	0.000	0.000	0.000	0.000
138	A	139	PHE	0	-0.031	-0.004	33.216	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.968	0.971	38.658	0.108	0.108	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.772	-0.786	41.743	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.014	-0.019	44.763	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.011	-0.001	48.447	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.006	0.005	50.820	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.017	0.007	54.587	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.968	1.000	56.617	0.039	0.039	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.006	-0.006	58.734	0.001	0.001	0.000	0.000	0.000	0.000
147	A	148	PRO	0	-0.006	-0.016	61.203	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.034	0.019	64.398	0.000	0.000	0.000	0.000	0.000	0.000
149	A	150	PHE	0	0.010	0.021	66.356	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	HIS	1	0.847	0.924	61.456	0.032	0.032	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.912	0.958	56.981	0.033	0.033	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.012	0.014	55.526	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.009	-0.020	50.631	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.032	0.030	50.112	0.000	0.000	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.030	-0.027	44.228	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.061	-0.081	41.216	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.044	-0.001	38.990	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.009	0.009	33.100	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.815	-0.898	33.709	-0.102	-0.102	0.000	0.000	0.000	0.000
160	A	161	GLN	0	0.000	-0.014	29.051	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.052	0.029	28.355	0.008	0.008	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.006	-0.023	24.502	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.025	0.008	19.180	0.002	0.002	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.880	-0.959	16.301	-0.253	-0.253	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.783	0.897	16.570	0.289	0.289	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.036	0.038	11.386	-0.073	-0.073	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.036	-0.036	11.601	0.029	0.029	0.000	0.000	0.000	0.000
168	A	169	VAL	0	0.038	0.014	11.089	-0.135	-0.135	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.069	-0.034	8.112	0.140	0.140	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.818	-0.887	11.237	-0.682	-0.682	0.000	0.000	0.000	0.000
171	A	172	CYS	0	-0.039	-0.009	12.786	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	173	VAL	0	-0.024	-0.005	15.041	0.017	0.017	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.015	0.006	13.130	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	175	SER	0	-0.031	-0.030	16.489	0.059	0.059	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.065	0.046	19.372	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	177	ASN	0	-0.050	-0.044	21.259	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	GLY	0	0.056	0.034	20.417	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.088	-0.036	21.272	0.008	0.008	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.009	-0.002	20.649	0.007	0.007	0.000	0.000	0.000	0.000
180	A	181	ARG	1	0.844	0.941	23.808	0.007	0.007	0.000	0.000	0.000	0.000
181	A	182	TYR	0	0.025	0.005	23.760	0.017	0.017	0.000	0.000	0.000	0.000
182	A	183	TYR	0	0.029	0.019	28.065	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	184	ARG	1	0.959	0.983	31.261	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.039	0.007	34.046	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.068	-0.036	35.882	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.007	-0.008	39.642	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ASP	-1	-0.898	-0.932	42.828	0.026	0.026	0.000	0.000	0.000	0.000
188	A	189	ASN	0	-0.060	-0.022	40.234	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	SER	0	0.021	0.011	40.102	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	191	TYR	0	0.003	-0.010	34.980	0.005	0.005	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.036	0.003	35.708	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.820	-0.939	30.643	0.011	0.011	0.000	0.000	0.000	0.000
193	A	194	ILE	0	-0.057	-0.027	30.176	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.008	-0.002	28.364	0.003	0.003	0.000	0.000	0.000	0.000
195	A	196	GLN	0	0.033	0.016	24.802	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ARG	1	0.919	0.970	25.560	0.083	0.083	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.025	-0.009	20.781	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.006	-0.024	21.842	-0.034	-0.034	0.000	0.000	0.000	0.000
199	A	200	ILE	0	0.053	0.027	14.992	0.016	0.016	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.003	-0.002	17.180	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.915	-0.963	18.660	-0.099	-0.099	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.050	-0.008	14.987	0.025	0.025	0.000	0.000	0.000	0.000
203	A	204	LEU	0	0.009	0.009	12.154	0.031	0.031	0.000	0.000	0.000	0.000
204	A	205	GLN	0	0.030	0.020	14.914	0.009	0.009	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.072	-0.033	17.580	0.025	0.025	0.000	0.000	0.000	0.000
206	A	207	ASN	0	-0.049	-0.045	12.966	0.040	0.040	0.000	0.000	0.000	0.000
207	A	208	GLY	0	-0.016	0.012	13.687	0.059	0.059	0.000	0.000	0.000	0.000
208	A	209	THR	0	-0.067	-0.051	9.022	0.026	0.026	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.012	-0.004	7.600	-0.099	-0.099	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.060	0.030	8.586	-0.226	-0.226	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.005	-0.007	9.501	-0.097	-0.097	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.011	0.016	12.892	0.096	0.096	0.000	0.000	0.000	0.000
213	A	214	ILE	0	-0.004	-0.015	16.174	-0.028	-0.028	0.000	0.000	0.000	0.000
214	A	215	SER	0	0.001	0.003	19.122	0.024	0.024	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.931	0.946	22.295	0.132	0.132	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.924	-0.952	25.099	-0.143	-0.143	0.000	0.000	0.000	0.000
217	A	218	GLN	0	-0.017	-0.013	23.945	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	219	ASN	0	-0.011	0.010	24.307	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.887	0.955	20.180	0.264	0.264	0.000	0.000	0.000	0.000
220	A	221	ALA	0	0.015	0.008	15.747	0.029	0.029	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.022	-0.019	15.947	-0.018	-0.018	0.000	0.000	0.000	0.000
222	A	223	PHE	0	0.039	0.014	6.314	0.124	0.124	0.000	0.000	0.000	0.000
223	A	224	THR	0	-0.034	-0.023	10.711	0.106	0.106	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.027	0.004	7.263	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.896	-0.953	6.656	-0.456	-0.456	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.045	0.018	6.495	-0.889	-0.889	0.000	0.000	0.000	0.000
227	A	228	THR	0	-0.014	0.016	8.645	0.315	0.315	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.012	-0.019	11.686	-0.051	-0.051	0.000	0.000	0.000	0.000
229	A	230	SER	0	-0.002	0.014	15.008	0.041	0.041	0.000	0.000	0.000	0.000
230	A	231	GLY	0	0.026	0.006	18.024	-0.019	-0.019	0.000	0.000	0.000	0.000
231	A	232	GLN	0	-0.031	-0.007	21.468	0.014	0.014	0.000	0.000	0.000	0.000
232	A	233	ILE	0	-0.027	-0.012	25.099	-0.014	-0.014	0.000	0.000	0.000	0.000
233	A	234	GLY	0	0.001	0.008	27.741	0.011	0.011	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.037	-0.026	29.087	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	236	GLN	0	-0.016	-0.020	32.626	0.003	0.003	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.057	-0.050	36.419	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	PHE	0	0.045	0.031	38.337	0.002	0.002	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.029	-0.013	42.533	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	ASP	-1	-0.902	-0.929	45.073	-0.062	-0.062	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.033	-0.043	47.948	0.001	0.001	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.013	0.024	51.066	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.022	-0.021	53.579	0.001	0.001	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.863	-0.934	56.964	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.065	-0.033	59.698	0.000	0.000	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.021	-0.006	61.948	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	PRO	0	0.030	-0.011	63.041	0.001	0.001	0.000	0.000	0.000	0.000
247	A	248	GLY	0	0.029	0.025	66.002	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	HIS	1	0.864	0.938	67.009	0.025	0.025	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.063	0.041	66.345	0.000	0.000	0.000	0.000	0.000	0.000

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