FMO DATABASE

FMODB ID: ZVG8N

Calculation Name: 2D1L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2D1L

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R1S4

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	249
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2481486.623202
FMO2-HF: Nuclear repulsion	2381451.834706
FMO2-HF: Total energy	-100034.788496
FMO2-MP2: Total energy	-100321.228644

3D Structure Molmil

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.
-1.102	3.101	1.647	-2.411	-3.439	-0.004

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 : -0.042 / q_NPA : -0.029

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	0	HIS	0	0.013	-0.003	3.810	-1.326	0.112	-0.023	-0.746	-0.669	0.003
4	A	1	MET	0	0.039	0.017	6.716	-0.042	-0.042	0.000	0.000	0.000	0.000
5	A	2	GLU	-1	-0.796	-0.903	2.412	1.755	2.516	1.400	-0.995	-1.165	-0.003
6	A	3	ALA	0	-0.008	0.005	4.452	-0.214	-0.129	-0.001	-0.012	-0.072	0.000
7	A	4	VAL	0	-0.034	-0.022	5.966	0.073	0.073	0.000	0.000	0.000	0.000
8	A	5	ILE	0	0.054	0.039	7.277	-0.007	-0.007	0.000	0.000	0.000	0.000
9	A	6	GLU	-1	-0.784	-0.876	5.326	-0.291	-0.291	0.000	0.000	0.000	0.000
10	A	7	LYS	1	0.842	0.919	8.465	0.366	0.366	0.000	0.000	0.000	0.000
11	A	8	GLU	-1	-0.830	-0.894	11.415	0.030	0.030	0.000	0.000	0.000	0.000
12	A	9	CYS	0	-0.052	-0.026	10.842	0.012	0.012	0.000	0.000	0.000	0.000
13	A	10	SER	0	-0.067	-0.040	11.425	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	11	ALA	0	-0.002	0.011	13.987	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	12	LEU	0	-0.014	-0.005	15.325	0.003	0.003	0.000	0.000	0.000	0.000
16	A	13	GLY	0	0.021	0.009	16.581	0.002	0.002	0.000	0.000	0.000	0.000
17	A	14	GLY	0	-0.028	-0.020	17.801	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	15	LEU	0	0.010	0.013	19.741	0.002	0.002	0.000	0.000	0.000	0.000
19	A	16	PHE	0	-0.003	-0.013	21.132	0.004	0.004	0.000	0.000	0.000	0.000
20	A	17	GLN	0	-0.030	-0.030	21.602	0.002	0.002	0.000	0.000	0.000	0.000
21	A	18	THR	0	-0.019	-0.006	23.553	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	19	ILE	0	0.030	0.024	25.339	0.002	0.002	0.000	0.000	0.000	0.000
23	A	20	ILE	0	-0.018	-0.004	25.697	0.002	0.002	0.000	0.000	0.000	0.000
24	A	21	SER	0	-0.034	-0.020	27.513	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	22	ASP	-1	-0.896	-0.948	29.241	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	23	MET	0	-0.072	-0.028	30.038	0.002	0.002	0.000	0.000	0.000	0.000
27	A	24	LYS	1	0.880	0.944	29.135	0.021	0.021	0.000	0.000	0.000	0.000
28	A	25	GLY	0	0.002	0.015	33.550	0.000	0.000	0.000	0.000	0.000	0.000
29	A	26	SER	0	-0.036	-0.033	35.318	0.001	0.001	0.000	0.000	0.000	0.000
30	A	27	TYR	0	0.012	0.002	35.142	0.002	0.002	0.000	0.000	0.000	0.000
31	A	28	PRO	0	0.077	0.040	39.578	0.001	0.001	0.000	0.000	0.000	0.000
32	A	29	VAL	0	0.005	0.011	41.084	0.001	0.001	0.000	0.000	0.000	0.000
33	A	30	TRP	0	0.012	0.002	38.990	0.001	0.001	0.000	0.000	0.000	0.000
34	A	31	GLU	-1	-0.816	-0.929	43.009	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	32	ASP	-1	-0.870	-0.909	46.043	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	33	PHE	0	0.009	-0.001	47.090	0.001	0.001	0.000	0.000	0.000	0.000
37	A	34	ILE	0	0.050	0.022	46.251	0.001	0.001	0.000	0.000	0.000	0.000
38	A	35	ASN	0	0.010	0.017	50.024	0.000	0.000	0.000	0.000	0.000	0.000
39	A	36	LYS	1	0.830	0.883	50.981	0.009	0.009	0.000	0.000	0.000	0.000
40	A	37	ALA	0	0.025	0.025	52.544	0.000	0.000	0.000	0.000	0.000	0.000
41	A	38	GLY	0	0.065	0.030	54.140	0.001	0.001	0.000	0.000	0.000	0.000
42	A	39	LYS	1	0.844	0.912	54.813	0.007	0.007	0.000	0.000	0.000	0.000
43	A	40	LEU	0	0.025	0.016	57.165	0.000	0.000	0.000	0.000	0.000	0.000
44	A	41	GLN	0	0.007	-0.002	58.140	0.000	0.000	0.000	0.000	0.000	0.000
45	A	42	SER	0	-0.013	-0.016	60.024	0.000	0.000	0.000	0.000	0.000	0.000
46	A	43	GLN	0	-0.021	-0.018	62.200	0.000	0.000	0.000	0.000	0.000	0.000
47	A	44	LEU	0	0.031	0.036	60.824	0.000	0.000	0.000	0.000	0.000	0.000
48	A	45	ARG	1	0.952	0.982	64.114	0.002	0.002	0.000	0.000	0.000	0.000
49	A	46	THR	0	-0.010	-0.020	66.095	0.000	0.000	0.000	0.000	0.000	0.000
50	A	47	THR	0	-0.006	-0.007	67.045	0.000	0.000	0.000	0.000	0.000	0.000
51	A	48	VAL	0	0.017	0.017	67.548	0.000	0.000	0.000	0.000	0.000	0.000
52	A	49	VAL	0	-0.033	-0.012	70.158	0.000	0.000	0.000	0.000	0.000	0.000
53	A	50	ALA	0	0.000	0.001	72.301	0.000	0.000	0.000	0.000	0.000	0.000
54	A	51	ALA	0	0.004	-0.001	72.369	0.000	0.000	0.000	0.000	0.000	0.000
55	A	52	ALA	0	-0.003	-0.001	74.293	0.000	0.000	0.000	0.000	0.000	0.000
56	A	53	ALA	0	-0.002	-0.002	76.224	0.000	0.000	0.000	0.000	0.000	0.000
57	A	54	PHE	0	0.001	0.001	77.192	0.000	0.000	0.000	0.000	0.000	0.000
58	A	55	LEU	0	0.017	0.000	75.858	0.000	0.000	0.000	0.000	0.000	0.000
59	A	56	ASP	-1	-0.832	-0.899	79.784	0.001	0.001	0.000	0.000	0.000	0.000
60	A	57	ALA	0	-0.055	-0.027	82.241	0.000	0.000	0.000	0.000	0.000	0.000
61	A	58	PHE	0	-0.026	-0.008	81.862	0.000	0.000	0.000	0.000	0.000	0.000
62	A	59	GLN	0	0.007	-0.040	83.753	0.000	0.000	0.000	0.000	0.000	0.000
63	A	60	LYS	1	0.889	0.946	84.893	0.000	0.000	0.000	0.000	0.000	0.000
64	A	61	VAL	0	-0.014	0.005	87.126	0.000	0.000	0.000	0.000	0.000	0.000
65	A	62	ALA	0	0.017	0.013	86.771	0.000	0.000	0.000	0.000	0.000	0.000
66	A	63	ASP	-1	-0.836	-0.904	88.868	0.001	0.001	0.000	0.000	0.000	0.000
67	A	64	MET	0	-0.046	-0.020	91.327	0.000	0.000	0.000	0.000	0.000	0.000
68	A	65	ALA	0	-0.005	0.004	91.855	0.000	0.000	0.000	0.000	0.000	0.000
69	A	66	THR	0	0.021	0.000	91.476	0.000	0.000	0.000	0.000	0.000	0.000
70	A	67	ASN	0	-0.098	-0.051	94.137	0.000	0.000	0.000	0.000	0.000	0.000
71	A	68	THR	0	-0.063	-0.028	96.935	0.000	0.000	0.000	0.000	0.000	0.000
72	A	69	ARG	1	0.964	0.961	99.221	0.000	0.000	0.000	0.000	0.000	0.000
73	A	70	GLY	0	0.043	0.027	99.930	0.000	0.000	0.000	0.000	0.000	0.000
74	A	71	GLY	0	0.090	0.044	97.454	0.000	0.000	0.000	0.000	0.000	0.000
75	A	72	THR	0	-0.034	-0.019	95.405	0.000	0.000	0.000	0.000	0.000	0.000
76	A	73	ARG	1	0.877	0.956	94.517	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	74	GLU	-1	-0.821	-0.908	93.383	0.002	0.002	0.000	0.000	0.000	0.000
78	A	75	ILE	0	0.015	0.016	90.161	0.000	0.000	0.000	0.000	0.000	0.000
79	A	76	GLY	0	0.032	0.009	89.630	0.000	0.000	0.000	0.000	0.000	0.000
80	A	77	SER	0	-0.036	-0.026	89.173	0.000	0.000	0.000	0.000	0.000	0.000
81	A	78	ALA	0	0.017	0.009	86.960	0.000	0.000	0.000	0.000	0.000	0.000
82	A	79	LEU	0	-0.006	-0.003	85.243	0.000	0.000	0.000	0.000	0.000	0.000
83	A	80	THR	0	0.018	0.010	84.316	0.000	0.000	0.000	0.000	0.000	0.000
84	A	81	ARG	1	0.815	0.903	83.235	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	82	MET	0	-0.006	0.013	79.639	0.000	0.000	0.000	0.000	0.000	0.000
86	A	83	CYS	0	-0.025	0.010	79.550	0.000	0.000	0.000	0.000	0.000	0.000
87	A	84	MET	0	-0.002	-0.018	79.158	0.000	0.000	0.000	0.000	0.000	0.000
88	A	85	ARG	1	0.843	0.920	73.842	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	86	HIS	0	-0.006	-0.033	74.883	0.000	0.000	0.000	0.000	0.000	0.000
90	A	87	ARG	1	0.830	0.920	74.455	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	88	SER	0	-0.056	-0.031	72.423	0.000	0.000	0.000	0.000	0.000	0.000
92	A	89	ILE	0	0.021	0.007	69.692	0.000	0.000	0.000	0.000	0.000	0.000
93	A	90	GLU	-1	-0.759	-0.872	69.554	0.001	0.001	0.000	0.000	0.000	0.000
94	A	91	ALA	0	-0.026	-0.019	69.695	0.000	0.000	0.000	0.000	0.000	0.000
95	A	92	LYS	1	0.913	0.938	66.416	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	93	LEU	0	0.013	0.008	64.788	0.000	0.000	0.000	0.000	0.000	0.000
97	A	94	ARG	1	0.808	0.887	64.949	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	95	GLN	0	-0.066	-0.031	63.770	0.000	0.000	0.000	0.000	0.000	0.000
99	A	96	PHE	0	0.038	0.025	58.476	0.000	0.000	0.000	0.000	0.000	0.000
100	A	97	SER	0	-0.024	-0.018	60.153	0.000	0.000	0.000	0.000	0.000	0.000
101	A	98	SER	0	-0.005	-0.012	60.416	0.000	0.000	0.000	0.000	0.000	0.000
102	A	99	ALA	0	0.062	0.043	57.700	0.000	0.000	0.000	0.000	0.000	0.000
103	A	100	LEU	0	-0.014	-0.005	54.999	0.000	0.000	0.000	0.000	0.000	0.000
104	A	101	ILE	0	-0.041	-0.033	55.232	0.000	0.000	0.000	0.000	0.000	0.000
105	A	102	ASP	-1	-0.897	-0.954	55.156	0.003	0.003	0.000	0.000	0.000	0.000
106	A	103	CYS	0	-0.080	-0.034	53.427	0.001	0.001	0.000	0.000	0.000	0.000
107	A	104	LEU	0	-0.021	-0.014	49.330	0.000	0.000	0.000	0.000	0.000	0.000
108	A	105	ILE	0	-0.038	-0.014	50.475	0.000	0.000	0.000	0.000	0.000	0.000
109	A	106	ASN	0	0.042	0.016	50.788	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	107	PRO	0	0.027	0.018	49.186	0.000	0.000	0.000	0.000	0.000	0.000
111	A	108	LEU	0	0.002	0.003	44.649	0.000	0.000	0.000	0.000	0.000	0.000
112	A	109	GLN	0	-0.045	-0.033	45.856	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.918	-0.960	46.501	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	111	GLN	0	-0.063	-0.014	41.143	0.001	0.001	0.000	0.000	0.000	0.000
115	A	112	MET	0	-0.051	-0.018	41.582	0.000	0.000	0.000	0.000	0.000	0.000
116	A	113	GLU	-1	-0.888	-0.955	39.670	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	114	GLU	-1	-0.792	-0.880	39.338	0.003	0.003	0.000	0.000	0.000	0.000
118	A	115	TRP	0	0.006	-0.004	37.403	0.000	0.000	0.000	0.000	0.000	0.000
119	A	116	LYS	1	0.845	0.941	35.607	0.009	0.009	0.000	0.000	0.000	0.000
120	A	117	LYS	1	0.780	0.871	34.463	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	118	VAL	0	0.012	0.014	33.380	0.000	0.000	0.000	0.000	0.000	0.000
122	A	119	ALA	0	0.029	0.017	31.285	0.001	0.001	0.000	0.000	0.000	0.000
123	A	120	ASN	0	0.023	-0.001	29.695	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	121	GLN	0	-0.069	-0.028	28.996	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	122	LEU	0	0.018	0.023	26.416	0.002	0.002	0.000	0.000	0.000	0.000
126	A	123	ASP	-1	-0.854	-0.932	24.760	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	124	LYS	1	0.854	0.905	24.022	0.002	0.002	0.000	0.000	0.000	0.000
128	A	125	ASP	-1	-0.884	-0.931	24.087	0.014	0.014	0.000	0.000	0.000	0.000
129	A	126	HIS	0	-0.037	-0.026	18.026	0.001	0.001	0.000	0.000	0.000	0.000
130	A	127	ALA	0	0.050	0.028	19.733	0.000	0.000	0.000	0.000	0.000	0.000
131	A	128	LYS	1	0.858	0.933	19.127	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	129	GLU	-1	-0.778	-0.895	19.176	0.047	0.047	0.000	0.000	0.000	0.000
133	A	130	TYR	0	0.079	0.054	12.774	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	131	LYS	1	0.935	0.962	14.388	0.046	0.046	0.000	0.000	0.000	0.000
135	A	132	LYS	1	0.774	0.870	14.596	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	133	ALA	0	0.050	0.036	13.052	0.007	0.007	0.000	0.000	0.000	0.000
137	A	134	ARG	1	0.844	0.895	7.008	0.182	0.182	0.000	0.000	0.000	0.000
138	A	135	GLN	0	-0.028	-0.011	10.014	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	136	GLU	-1	-0.789	-0.877	11.595	0.130	0.130	0.000	0.000	0.000	0.000
140	A	137	ILE	0	0.069	0.045	5.703	0.016	0.016	0.000	0.000	0.000	0.000
141	A	138	LYS	1	0.905	0.967	6.967	0.013	0.013	0.000	0.000	0.000	0.000
142	A	139	LYS	1	0.811	0.872	8.661	-0.130	-0.130	0.000	0.000	0.000	0.000
143	A	140	LYS	1	0.865	0.928	7.979	-0.393	-0.393	0.000	0.000	0.000	0.000
144	A	141	SER	0	0.019	0.004	4.456	-0.223	-0.110	-0.001	-0.008	-0.105	0.000
145	A	142	SER	0	-0.080	-0.043	5.757	-0.042	-0.042	0.000	0.000	0.000	0.000
146	A	143	ASP	-1	-0.868	-0.940	9.219	0.111	0.111	0.000	0.000	0.000	0.000
147	A	144	THR	0	0.030	0.003	5.472	0.077	0.077	0.000	0.000	0.000	0.000
148	A	145	LEU	0	-0.002	0.008	8.102	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	146	LYS	1	0.824	0.902	9.004	0.010	0.010	0.000	0.000	0.000	0.000
150	A	147	LEU	0	0.046	0.018	11.011	-0.025	-0.025	0.000	0.000	0.000	0.000
151	A	148	GLN	0	0.051	0.036	5.518	-0.268	-0.268	0.000	0.000	0.000	0.000
152	A	149	LYS	1	0.907	0.962	10.812	0.106	0.106	0.000	0.000	0.000	0.000
153	A	150	LYS	1	0.889	0.934	13.528	-0.012	-0.012	0.000	0.000	0.000	0.000
154	A	151	ALA	0	0.068	0.043	13.471	0.003	0.003	0.000	0.000	0.000	0.000
155	A	152	LYS	1	0.822	0.906	12.002	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	153	LYS	1	0.967	0.996	16.651	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	154	VAL	0	0.017	0.007	18.812	0.013	0.013	0.000	0.000	0.000	0.000
158	A	155	ASP	-1	-0.884	-0.949	21.103	0.019	0.019	0.000	0.000	0.000	0.000
159	A	156	ALA	0	-0.040	-0.017	23.328	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	157	GLN	0	0.032	0.010	23.426	0.014	0.014	0.000	0.000	0.000	0.000
161	A	158	GLY	0	0.065	0.054	20.001	0.013	0.013	0.000	0.000	0.000	0.000
162	A	159	ARG	1	0.861	0.904	17.892	-0.165	-0.165	0.000	0.000	0.000	0.000
163	A	160	GLY	0	0.036	0.010	18.985	0.025	0.025	0.000	0.000	0.000	0.000
164	A	161	ASP	-1	-0.853	-0.911	20.548	0.150	0.150	0.000	0.000	0.000	0.000
165	A	162	ILE	0	-0.051	-0.035	15.323	0.018	0.018	0.000	0.000	0.000	0.000
166	A	163	GLN	0	-0.100	-0.058	11.805	-0.042	-0.042	0.000	0.000	0.000	0.000
167	A	164	PRO	0	0.090	0.053	14.156	0.072	0.072	0.000	0.000	0.000	0.000
168	A	165	GLN	0	-0.001	0.006	14.980	0.050	0.050	0.000	0.000	0.000	0.000
169	A	166	LEU	0	-0.068	-0.038	8.545	0.045	0.045	0.000	0.000	0.000	0.000
170	A	167	ASP	-1	-0.818	-0.905	9.810	0.750	0.750	0.000	0.000	0.000	0.000
171	A	168	SER	0	0.011	0.001	10.697	0.169	0.169	0.000	0.000	0.000	0.000
172	A	169	ALA	0	-0.053	-0.024	9.355	0.050	0.050	0.000	0.000	0.000	0.000
173	A	170	LEU	0	-0.012	-0.018	4.591	-0.006	0.097	-0.001	-0.009	-0.093	0.000
174	A	171	GLN	0	-0.032	-0.008	6.517	0.577	0.577	0.000	0.000	0.000	0.000
175	A	172	ASP	-1	-0.750	-0.856	9.187	0.461	0.461	0.000	0.000	0.000	0.000
176	A	173	VAL	0	-0.031	-0.021	2.685	-0.723	-0.271	0.144	-0.161	-0.436	0.000
177	A	174	ASN	0	0.002	0.005	6.118	-0.270	-0.270	0.000	0.000	0.000	0.000
178	A	175	ASP	-1	-0.826	-0.915	7.179	0.382	0.382	0.000	0.000	0.000	0.000
179	A	176	LYS	1	0.786	0.895	8.038	-0.503	-0.503	0.000	0.000	0.000	0.000
180	A	177	TYR	0	-0.020	-0.020	3.188	-1.667	-0.416	0.129	-0.480	-0.899	-0.004
181	A	178	LEU	0	0.057	0.038	8.232	-0.145	-0.145	0.000	0.000	0.000	0.000
182	A	179	LEU	0	-0.014	-0.005	11.251	-0.094	-0.094	0.000	0.000	0.000	0.000
183	A	180	LEU	0	-0.041	-0.011	9.761	-0.062	-0.062	0.000	0.000	0.000	0.000
184	A	181	GLU	-1	-0.793	-0.908	11.815	0.155	0.155	0.000	0.000	0.000	0.000
185	A	182	GLU	-1	-0.874	-0.927	13.478	0.139	0.139	0.000	0.000	0.000	0.000
186	A	183	THR	0	-0.096	-0.056	15.937	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	184	GLU	-1	-0.828	-0.909	14.891	-0.008	-0.008	0.000	0.000	0.000	0.000
188	A	185	LYS	1	0.858	0.914	16.241	-0.168	-0.168	0.000	0.000	0.000	0.000
189	A	186	GLN	0	-0.011	-0.013	19.534	-0.019	-0.019	0.000	0.000	0.000	0.000
190	A	187	ALA	0	-0.037	-0.015	20.717	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	188	VAL	0	0.068	0.032	20.883	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	189	ARG	1	0.931	0.983	23.346	-0.058	-0.058	0.000	0.000	0.000	0.000
193	A	190	LYS	1	0.887	0.930	23.610	-0.046	-0.046	0.000	0.000	0.000	0.000
194	A	191	ALA	0	0.030	0.025	26.169	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	192	LEU	0	0.036	0.018	26.252	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	193	ILE	0	-0.079	-0.043	29.281	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	194	GLU	-1	-0.860	-0.925	31.025	0.007	0.007	0.000	0.000	0.000	0.000
198	A	195	GLU	-1	-0.891	-0.962	31.273	0.000	0.000	0.000	0.000	0.000	0.000
199	A	196	ARG	1	0.959	0.973	33.429	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	197	GLY	0	0.032	0.013	35.240	0.000	0.000	0.000	0.000	0.000	0.000
201	A	198	ARG	1	0.873	0.950	34.917	0.000	0.000	0.000	0.000	0.000	0.000
202	A	199	PHE	0	0.045	0.013	36.688	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	200	CYS	0	-0.098	-0.051	38.948	0.001	0.001	0.000	0.000	0.000	0.000
204	A	201	THR	0	-0.018	-0.013	40.572	0.000	0.000	0.000	0.000	0.000	0.000
205	A	202	PHE	0	0.047	0.024	42.876	0.000	0.000	0.000	0.000	0.000	0.000
206	A	203	ILE	0	0.004	-0.002	43.085	0.000	0.000	0.000	0.000	0.000	0.000
207	A	204	SER	0	-0.094	-0.057	45.061	0.000	0.000	0.000	0.000	0.000	0.000
208	A	205	MET	0	0.002	0.025	45.615	0.000	0.000	0.000	0.000	0.000	0.000
209	A	206	LEU	0	0.031	0.017	48.900	0.000	0.000	0.000	0.000	0.000	0.000
210	A	207	ARG	1	0.884	0.932	47.292	-0.011	-0.011	0.000	0.000	0.000	0.000
211	A	208	PRO	0	0.030	0.023	51.906	0.000	0.000	0.000	0.000	0.000	0.000
212	A	209	VAL	0	-0.013	0.004	53.950	0.000	0.000	0.000	0.000	0.000	0.000
213	A	210	ILE	0	0.018	-0.005	53.353	0.000	0.000	0.000	0.000	0.000	0.000
214	A	211	GLU	-1	-0.940	-0.966	56.269	0.007	0.007	0.000	0.000	0.000	0.000
215	A	212	GLU	-1	-0.858	-0.920	58.131	0.005	0.005	0.000	0.000	0.000	0.000
216	A	213	GLU	-1	-0.942	-0.961	58.159	0.002	0.002	0.000	0.000	0.000	0.000
217	A	214	ILE	0	0.009	0.004	56.934	0.000	0.000	0.000	0.000	0.000	0.000
218	A	215	SER	0	-0.026	-0.012	61.299	0.000	0.000	0.000	0.000	0.000	0.000
219	A	216	MET	0	-0.038	-0.025	63.738	0.000	0.000	0.000	0.000	0.000	0.000
220	A	217	LEU	0	0.019	0.009	62.481	0.000	0.000	0.000	0.000	0.000	0.000
221	A	218	GLY	0	-0.026	-0.006	66.685	0.000	0.000	0.000	0.000	0.000	0.000
222	A	219	GLU	-1	-0.781	-0.858	69.337	0.003	0.003	0.000	0.000	0.000	0.000
223	A	220	ILE	0	0.013	0.010	67.600	0.000	0.000	0.000	0.000	0.000	0.000
224	A	221	THR	0	0.036	0.023	72.005	0.000	0.000	0.000	0.000	0.000	0.000
225	A	222	HIS	0	0.017	0.002	74.107	0.000	0.000	0.000	0.000	0.000	0.000
226	A	223	LEU	0	0.017	0.012	73.042	0.000	0.000	0.000	0.000	0.000	0.000
227	A	224	GLN	0	0.016	0.003	73.742	0.000	0.000	0.000	0.000	0.000	0.000
228	A	225	THR	0	0.000	0.006	77.671	0.000	0.000	0.000	0.000	0.000	0.000
229	A	226	ILE	0	-0.008	-0.008	79.468	0.000	0.000	0.000	0.000	0.000	0.000
230	A	227	SER	0	-0.052	-0.022	79.898	0.000	0.000	0.000	0.000	0.000	0.000
231	A	228	GLU	-1	-0.807	-0.894	81.846	0.002	0.002	0.000	0.000	0.000	0.000
232	A	229	ASP	-1	-0.807	-0.889	83.713	0.002	0.002	0.000	0.000	0.000	0.000
233	A	230	LEU	0	0.016	0.002	83.376	0.000	0.000	0.000	0.000	0.000	0.000
234	A	231	LYS	1	0.827	0.913	84.099	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	232	SER	0	-0.066	-0.038	87.202	0.000	0.000	0.000	0.000	0.000	0.000
236	A	233	LEU	0	-0.006	-0.008	89.346	0.000	0.000	0.000	0.000	0.000	0.000
237	A	234	THR	0	-0.070	-0.041	89.330	0.000	0.000	0.000	0.000	0.000	0.000
238	A	235	MET	0	-0.042	-0.015	89.423	0.000	0.000	0.000	0.000	0.000	0.000
239	A	236	ASP	-1	-0.870	-0.930	93.551	0.001	0.001	0.000	0.000	0.000	0.000
240	A	237	PRO	0	0.042	0.020	93.891	0.000	0.000	0.000	0.000	0.000	0.000
241	A	238	HIS	0	-0.065	-0.022	96.579	0.000	0.000	0.000	0.000	0.000	0.000
242	A	239	LYS	1	0.840	0.912	99.727	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	240	LEU	0	0.021	0.009	100.464	0.000	0.000	0.000	0.000	0.000	0.000
244	A	241	PRO	0	0.021	0.025	98.330	0.000	0.000	0.000	0.000	0.000	0.000
245	A	242	SER	0	0.085	0.027	100.594	0.000	0.000	0.000	0.000	0.000	0.000
246	A	243	SER	0	-0.025	-0.019	98.004	0.000	0.000	0.000	0.000	0.000	0.000
247	A	244	SER	0	-0.057	-0.056	100.678	0.000	0.000	0.000	0.000	0.000	0.000
248	A	245	GLU	-1	-0.963	-0.958	102.957	0.001	0.001	0.000	0.000	0.000	0.000
249	A	246	GLN	0	-0.066	-0.021	103.702	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)