FMO DATABASE

FMODB ID: 492JN

Calculation Name: 4EVF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EVF

Chain ID: A

ChEMBL ID:

UniProt ID: P17063

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	294
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4410831.879267
FMO2-HF: Nuclear repulsion	4289814.125621
FMO2-HF: Total energy	-121017.753646
FMO2-MP2: Total energy	-121362.268475

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:PRO)

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

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.
-5.933	-1.621	0.939	-1.718	-3.532	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.041 / 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	VAL	0	0.067	0.017	3.574	-2.034	-0.426	0.004	-0.731	-0.880	0.003
4	A	5	THR	0	0.023	0.006	5.675	0.143	0.143	0.000	0.000	0.000	0.000
5	A	6	ASP	-1	-0.908	-0.952	3.492	0.260	0.619	0.016	-0.065	-0.309	0.000
6	A	7	ILE	0	0.015	0.019	2.480	-0.681	0.252	0.740	-0.432	-1.241	0.000
7	A	8	ALA	0	-0.012	-0.007	4.738	0.338	0.399	-0.001	-0.010	-0.051	0.000
8	A	9	ASN	0	0.010	0.004	7.736	0.223	0.223	0.000	0.000	0.000	0.000
9	A	10	GLU	-1	-0.984	-0.994	4.482	-2.470	-2.273	-0.001	-0.013	-0.183	0.000
10	A	11	LEU	0	0.005	-0.012	8.574	0.149	0.149	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.920	0.982	10.685	0.448	0.448	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.036	0.009	10.576	0.145	0.145	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.007	0.017	12.676	0.054	0.054	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.018	-0.014	14.428	0.057	0.057	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.949	-0.974	16.525	-0.264	-0.264	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.079	-0.037	17.224	0.036	0.036	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.853	0.933	18.815	0.262	0.262	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.866	-0.929	16.403	-0.403	-0.403	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.773	-0.881	16.881	-0.345	-0.345	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.003	-0.005	16.318	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.052	0.042	9.951	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.003	-0.008	12.300	-0.132	-0.132	0.000	0.000	0.000	0.000
23	A	24	ALA	0	0.000	-0.003	12.936	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.008	-0.029	8.547	-0.010	-0.010	0.000	0.000	0.000	0.000
25	A	26	ILE	0	0.030	0.040	7.369	-0.107	-0.107	0.000	0.000	0.000	0.000
26	A	27	ALA	0	-0.017	-0.014	8.782	-0.195	-0.195	0.000	0.000	0.000	0.000
27	A	28	SER	0	-0.081	-0.056	11.083	0.023	0.023	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.931	-0.959	6.428	-1.342	-1.342	0.000	0.000	0.000	0.000
29	A	30	TYR	0	-0.074	-0.034	2.951	-2.140	-0.986	0.181	-0.467	-0.868	-0.005
30	A	31	SER	0	0.014	0.005	9.022	0.122	0.122	0.000	0.000	0.000	0.000
31	A	32	ALA	0	0.035	0.005	12.074	-0.098	-0.098	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.860	-0.932	13.621	-0.479	-0.479	0.000	0.000	0.000	0.000
33	A	34	SER	0	-0.087	-0.055	8.552	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.893	0.931	9.762	0.593	0.593	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.871	-0.925	11.246	-0.396	-0.396	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.894	0.948	8.087	0.887	0.887	0.000	0.000	0.000	0.000
37	A	38	ILE	0	-0.001	0.002	6.521	0.066	0.066	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.048	0.028	9.234	0.091	0.091	0.000	0.000	0.000	0.000
39	A	40	LYS	1	0.934	0.966	12.800	0.398	0.398	0.000	0.000	0.000	0.000
40	A	41	ALA	0	-0.019	-0.007	9.402	0.085	0.085	0.000	0.000	0.000	0.000
41	A	42	TYR	0	-0.035	-0.065	11.402	0.083	0.083	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.011	0.013	12.530	0.066	0.066	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.058	-0.021	14.319	0.052	0.052	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.065	-0.028	12.252	0.056	0.056	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.035	-0.024	11.831	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.015	0.004	16.947	0.024	0.024	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.789	0.888	18.276	0.296	0.296	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.837	-0.928	17.660	-0.337	-0.337	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.010	0.003	12.209	0.010	0.010	0.000	0.000	0.000	0.000
50	A	51	PRO	0	0.045	0.016	16.348	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.874	-0.936	19.042	-0.232	-0.232	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.817	-0.881	17.796	-0.297	-0.297	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.020	-0.012	15.432	0.017	0.017	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.950	0.972	19.273	0.230	0.230	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.870	0.943	22.600	0.229	0.229	0.000	0.000	0.000	0.000
56	A	57	ALA	0	-0.041	-0.002	20.289	0.019	0.019	0.000	0.000	0.000	0.000
57	A	58	LEU	0	-0.020	-0.020	19.677	0.010	0.010	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.901	0.974	23.448	0.203	0.203	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.118	0.041	26.353	0.008	0.008	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.012	0.023	27.286	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	SER	0	0.017	-0.017	26.804	-0.011	-0.011	0.000	0.000	0.000	0.000
62	A	63	GLU	-1	-0.816	-0.924	23.110	-0.253	-0.253	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.878	-0.946	21.999	-0.277	-0.277	0.000	0.000	0.000	0.000
64	A	65	SER	0	-0.037	-0.021	21.870	-0.016	-0.016	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.004	0.016	19.902	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.008	-0.013	16.680	-0.039	-0.039	0.000	0.000	0.000	0.000
67	A	68	MET	0	-0.028	-0.005	17.398	-0.040	-0.040	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.789	-0.864	18.897	-0.320	-0.320	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.054	-0.015	15.227	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.033	-0.012	10.638	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.024	-0.015	15.677	0.032	0.032	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.794	-0.895	18.321	-0.310	-0.310	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.930	0.947	18.424	0.373	0.373	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.832	0.922	21.560	0.269	0.269	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.829	-0.929	24.163	-0.208	-0.208	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.035	-0.006	21.712	0.016	0.016	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.854	0.916	24.607	0.230	0.230	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.002	0.000	27.198	0.015	0.015	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.046	-0.033	28.424	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	HIS	0	0.015	0.001	25.540	0.022	0.022	0.000	0.000	0.000	0.000
81	A	82	ILE	0	-0.023	-0.009	30.589	0.010	0.010	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.921	0.965	33.122	0.124	0.124	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.874	-0.927	32.087	-0.154	-0.154	0.000	0.000	0.000	0.000
84	A	85	ALA	0	-0.076	-0.032	34.669	0.007	0.007	0.000	0.000	0.000	0.000
85	A	86	LEU	0	-0.002	-0.008	36.360	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.090	-0.029	37.857	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.004	0.000	39.856	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	ARG	1	0.902	0.944	42.243	0.093	0.093	0.000	0.000	0.000	0.000
89	A	90	ASN	0	0.030	0.005	40.985	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.885	-0.937	35.967	-0.133	-0.133	0.000	0.000	0.000	0.000
91	A	92	HIS	0	-0.001	-0.021	37.129	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	MET	0	-0.016	0.001	34.779	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.011	0.006	32.684	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.040	0.016	32.687	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.008	-0.007	33.819	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.742	-0.880	28.926	-0.178	-0.178	0.000	0.000	0.000	0.000
97	A	98	THR	0	-0.054	-0.042	28.750	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	99	VAL	0	0.029	0.024	30.191	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	100	ILE	0	-0.011	0.000	32.244	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.024	-0.013	25.113	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.045	-0.043	26.653	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	103	THR	0	0.008	0.025	23.942	0.008	0.008	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.108	0.048	27.015	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.880	-0.946	24.523	-0.142	-0.142	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.828	-0.926	22.777	-0.271	-0.271	0.000	0.000	0.000	0.000
106	A	107	TRP	0	0.020	0.006	25.624	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	108	HIS	0	0.018	0.014	28.729	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.916	-0.967	24.462	-0.164	-0.164	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.034	-0.038	27.217	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.017	0.003	28.702	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.007	0.004	29.470	0.006	0.006	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.034	-0.027	27.349	0.004	0.004	0.000	0.000	0.000	0.000
113	A	114	TYR	0	0.012	-0.010	29.375	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	THR	0	-0.017	0.003	32.497	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.832	0.914	26.394	0.179	0.179	0.000	0.000	0.000	0.000
116	A	117	MET	0	-0.041	0.000	28.396	0.003	0.003	0.000	0.000	0.000	0.000
117	A	118	PHE	0	0.021	0.011	32.234	0.006	0.006	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.853	0.932	35.228	0.107	0.107	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.888	0.945	37.524	0.094	0.094	0.000	0.000	0.000	0.000
120	A	121	PRO	0	0.076	0.043	37.506	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.028	0.022	33.017	0.002	0.002	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.067	0.012	37.134	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	GLU	-1	-0.952	-0.971	39.298	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.845	-0.934	39.456	-0.093	-0.093	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.000	-0.006	37.182	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	MET	0	-0.022	-0.011	40.574	0.001	0.001	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.847	0.949	43.782	0.080	0.080	0.000	0.000	0.000	0.000
128	A	129	ASP	-1	-0.865	-0.933	42.851	-0.084	-0.084	0.000	0.000	0.000	0.000
129	A	130	VAL	0	-0.059	-0.004	41.382	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	GLY	0	-0.048	-0.011	44.672	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.872	0.898	46.096	0.065	0.065	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.911	0.942	48.903	0.058	0.058	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.844	-0.903	47.639	-0.070	-0.070	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.731	-0.874	47.032	-0.061	-0.061	0.000	0.000	0.000	0.000
135	A	136	TRP	0	-0.039	-0.056	41.177	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	137	CYS	0	-0.051	0.002	42.413	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	138	LEU	0	0.002	0.003	43.329	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.021	-0.003	40.009	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	MET	0	-0.034	-0.016	37.633	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	141	GLU	-1	-0.809	-0.912	38.941	-0.073	-0.073	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.890	0.964	40.453	0.062	0.062	0.000	0.000	0.000	0.000
142	A	143	TRP	0	-0.006	-0.004	32.777	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.051	-0.020	35.455	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	ALA	0	0.004	0.014	35.835	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	146	HIS	0	-0.082	-0.042	32.176	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.937	-0.954	35.303	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	148	ARG	1	0.756	0.861	34.643	0.090	0.090	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.011	-0.011	37.766	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	SER	0	-0.103	-0.055	39.960	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	ARG	1	0.847	0.895	41.013	0.050	0.050	0.000	0.000	0.000	0.000
151	A	152	PRO	0	-0.038	-0.009	43.897	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	GLY	0	-0.018	-0.006	47.110	0.003	0.003	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.043	0.037	45.177	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	PRO	0	0.027	-0.013	41.706	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.841	-0.934	44.047	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.920	-0.948	47.280	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	158	GLU	-1	-0.861	-0.929	44.361	-0.043	-0.043	0.000	0.000	0.000	0.000
158	A	159	ALA	0	0.011	0.001	45.384	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	GLN	0	0.043	0.027	46.928	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.935	0.972	49.700	0.034	0.034	0.000	0.000	0.000	0.000
161	A	162	LEU	0	-0.043	-0.014	44.218	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.922	-0.974	48.556	-0.044	-0.044	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.028	0.020	50.487	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	ALA	0	-0.054	-0.018	49.978	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	PHE	0	-0.031	-0.041	44.973	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ASP	-1	-0.933	-0.954	51.124	-0.040	-0.040	0.000	0.000	0.000	0.000
167	A	168	GLN	0	-0.062	-0.033	54.589	0.002	0.002	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.933	0.964	53.120	0.048	0.048	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.004	0.013	53.040	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	THR	0	0.035	-0.005	50.011	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.009	0.015	49.081	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	TYR	0	0.012	0.002	47.816	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	LEU	0	0.020	0.013	46.560	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.013	-0.005	44.624	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.944	-0.977	43.713	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	177	PHE	0	0.036	0.028	41.777	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.009	-0.024	39.557	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.011	-0.004	39.084	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.004	-0.002	39.391	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	181	VAL	0	-0.013	0.020	38.289	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	PRO	0	0.036	0.028	35.580	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.059	0.012	32.031	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.085	-0.051	32.656	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.760	-0.871	33.957	-0.046	-0.046	0.000	0.000	0.000	0.000
185	A	186	TYR	0	-0.001	-0.052	36.159	0.003	0.003	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.885	0.933	29.680	0.099	0.099	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.028	0.022	36.402	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ILE	0	0.034	0.029	39.062	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.013	-0.013	38.718	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.938	-0.990	37.371	-0.059	-0.059	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.010	0.008	40.999	0.002	0.002	0.000	0.000	0.000	0.000
192	A	193	PHE	0	-0.019	-0.011	43.983	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	LYS	1	0.856	0.937	41.249	0.052	0.052	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.120	-0.044	44.805	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	GLN	0	-0.025	-0.008	46.357	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.016	0.020	48.371	0.004	0.004	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.013	-0.005	49.576	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	LYS	1	0.861	0.915	47.915	0.049	0.049	0.000	0.000	0.000	0.000
199	A	200	SER	0	0.047	0.020	42.712	0.002	0.002	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.054	0.022	41.134	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.884	-0.961	39.337	-0.075	-0.075	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.022	0.015	42.366	0.002	0.002	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.009	0.011	45.819	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	ILE	0	-0.007	-0.007	41.430	0.001	0.001	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.015	-0.017	45.273	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.070	-0.001	46.688	0.003	0.003	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.021	0.004	48.329	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	TYR	0	-0.063	-0.033	45.712	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	THR	0	0.011	-0.006	47.216	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	LYS	1	0.965	0.971	45.244	0.066	0.066	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.094	0.044	41.599	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.785	-0.875	42.450	-0.074	-0.074	0.000	0.000	0.000	0.000
213	A	214	TYR	0	-0.029	-0.009	41.302	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.008	-0.013	38.840	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	THR	0	0.017	0.017	38.461	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.032	0.004	38.520	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	218	TYR	0	-0.019	0.004	38.260	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	219	CYS	0	-0.036	-0.025	34.356	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	220	ALA	0	0.046	0.025	34.347	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	221	HIS	0	0.076	0.084	35.527	0.001	0.001	0.000	0.000	0.000	0.000
221	A	222	PHE	0	-0.018	-0.011	32.165	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	ALA	0	0.001	-0.002	30.841	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.061	-0.021	31.060	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.023	-0.004	32.773	0.003	0.003	0.000	0.000	0.000	0.000
225	A	226	GLY	0	-0.051	-0.026	28.698	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	MET	0	0.068	0.051	25.334	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	228	HIS	0	0.019	0.006	23.746	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	229	ARG	1	0.953	0.968	25.355	0.106	0.106	0.000	0.000	0.000	0.000
229	A	230	LEU	0	0.014	0.033	28.938	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.012	-0.003	24.794	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.021	-0.013	26.885	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	TYR	0	0.050	0.024	28.057	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.000	0.004	29.097	0.004	0.004	0.000	0.000	0.000	0.000
234	A	235	ILE	0	0.010	-0.007	24.228	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ASN	0	-0.014	-0.003	28.606	0.009	0.009	0.000	0.000	0.000	0.000
236	A	237	CYS	0	-0.054	-0.028	31.604	0.008	0.008	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.036	0.024	29.699	0.004	0.004	0.000	0.000	0.000	0.000
238	A	239	CYS	0	-0.065	-0.032	29.532	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	ASN	0	-0.012	-0.028	32.135	0.005	0.005	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.977	-0.964	35.034	-0.116	-0.116	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.849	0.903	35.880	0.101	0.101	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.066	0.047	31.505	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	ASP	-1	-0.877	-0.935	31.803	-0.165	-0.165	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.853	-0.956	28.639	-0.212	-0.212	0.000	0.000	0.000	0.000
245	A	246	LYS	1	0.925	0.965	28.018	0.139	0.139	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.896	0.955	28.717	0.144	0.144	0.000	0.000	0.000	0.000
247	A	248	MET	0	0.011	0.022	24.275	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	ARG	1	0.847	0.933	24.030	0.226	0.226	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.843	0.921	23.942	0.157	0.157	0.000	0.000	0.000	0.000
250	A	251	ILE	0	0.025	0.003	24.415	-0.016	-0.016	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.044	-0.050	19.302	-0.016	-0.016	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.041	0.010	19.663	-0.040	-0.040	0.000	0.000	0.000	0.000
253	A	254	MET	0	-0.091	-0.021	19.898	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	255	MET	0	-0.038	-0.025	20.801	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.019	0.035	16.109	0.005	0.005	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.836	-0.936	14.687	-0.476	-0.476	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.896	0.970	16.287	0.356	0.356	0.000	0.000	0.000	0.000
258	A	259	CYS	0	-0.042	-0.004	19.372	0.049	0.049	0.000	0.000	0.000	0.000
259	A	260	LEU	0	0.066	0.031	14.711	0.026	0.026	0.000	0.000	0.000	0.000
260	A	261	GLY	0	-0.042	-0.017	19.158	0.012	0.012	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.026	0.000	22.031	0.024	0.024	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.902	0.952	17.502	0.345	0.345	0.000	0.000	0.000	0.000
263	A	264	HIS	0	-0.048	-0.030	20.730	0.025	0.025	0.000	0.000	0.000	0.000
264	A	265	ALA	0	-0.006	-0.004	25.726	0.014	0.014	0.000	0.000	0.000	0.000
265	A	266	TYR	0	-0.015	-0.027	27.077	0.006	0.006	0.000	0.000	0.000	0.000
266	A	267	LYS	1	0.935	0.978	26.527	0.148	0.148	0.000	0.000	0.000	0.000
267	A	268	ILE	0	-0.049	-0.009	30.588	0.008	0.008	0.000	0.000	0.000	0.000
268	A	269	TYR	0	-0.038	-0.021	31.058	0.004	0.004	0.000	0.000	0.000	0.000
269	A	270	GLY	0	0.058	0.028	31.870	0.006	0.006	0.000	0.000	0.000	0.000
270	A	271	ASP	-1	-0.883	-0.923	27.475	-0.172	-0.172	0.000	0.000	0.000	0.000
271	A	272	MET	0	0.017	0.009	24.276	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.010	-0.012	24.524	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.028	-0.030	25.222	0.001	0.001	0.000	0.000	0.000	0.000
274	A	275	ASP	-1	-0.815	-0.898	28.719	-0.137	-0.137	0.000	0.000	0.000	0.000
275	A	276	ILE	0	-0.017	-0.016	23.877	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.988	-1.000	26.285	-0.188	-0.188	0.000	0.000	0.000	0.000
277	A	278	ARG	1	0.892	0.966	28.178	0.135	0.135	0.000	0.000	0.000	0.000
278	A	279	CYS	0	-0.121	-0.052	30.978	0.009	0.009	0.000	0.000	0.000	0.000
279	A	280	PHE	0	0.034	0.015	27.712	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.805	-0.881	28.585	-0.192	-0.192	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.957	0.943	27.751	0.148	0.148	0.000	0.000	0.000	0.000
282	A	283	ARG	1	0.725	0.849	24.465	0.238	0.238	0.000	0.000	0.000	0.000
283	A	284	MET	0	0.072	0.037	23.859	-0.036	-0.036	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.014	0.013	23.463	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	286	PRO	0	-0.015	-0.006	20.967	-0.020	-0.020	0.000	0.000	0.000	0.000
286	A	287	ILE	0	0.018	0.027	18.853	-0.045	-0.045	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.028	0.008	18.824	-0.041	-0.041	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.884	0.932	19.960	0.208	0.208	0.000	0.000	0.000	0.000
289	A	290	THR	0	-0.081	-0.036	14.439	-0.013	-0.013	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.004	-0.001	14.775	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	292	TRP	0	0.004	-0.003	16.404	-0.021	-0.021	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.842	0.927	11.157	0.763	0.763	0.000	0.000	0.000	0.000
293	A	294	VAL	0	-0.001	-0.003	17.181	0.036	0.036	0.000	0.000	0.000	0.000
294	A	295	LYS	1	1.005	1.022	14.835	0.500	0.500	0.000	0.000	0.000	0.000

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