FMO DATABASE

FMODB ID: 494RN

Calculation Name: 2PTG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PTG

Chain ID: A

ChEMBL ID:

UniProt ID: Q0VIP6

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2547290.713751
FMO2-HF: Nuclear repulsion	2463741.262628
FMO2-HF: Total energy	-83549.451123
FMO2-MP2: Total energy	-83796.23529

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:93:PRO)

Summations of interaction energy for fragment #1(A:93: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.
-5.618	-1.848	0.562	-1.624	-2.708	0.012

Interaction energy analysis for fragmet #1(A:93:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.014 / q_NPA : 0.007

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	95	PRO	0	-0.040	-0.008	2.809	-4.008	-0.337	0.563	-1.612	-2.622	0.012
4	A	96	VAL	0	0.026	-0.002	5.304	-1.001	-0.902	-0.001	-0.012	-0.086	0.000
5	A	97	ASP	-1	-0.822	-0.887	8.854	0.476	0.476	0.000	0.000	0.000	0.000
6	A	98	LEU	0	-0.012	-0.041	11.225	-0.069	-0.069	0.000	0.000	0.000	0.000
7	A	99	ARG	1	0.853	0.926	13.299	-0.534	-0.534	0.000	0.000	0.000	0.000
8	A	100	GLY	0	-0.027	-0.001	16.601	-0.035	-0.035	0.000	0.000	0.000	0.000
9	A	101	LYS	1	0.913	0.954	16.046	-0.324	-0.324	0.000	0.000	0.000	0.000
10	A	102	THR	0	-0.022	-0.009	19.891	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	103	ALA	0	0.014	-0.004	20.374	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	104	PHE	0	0.035	0.035	22.528	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	105	VAL	0	-0.011	-0.022	21.893	0.000	0.000	0.000	0.000	0.000	0.000
14	A	106	ALA	0	0.029	0.007	25.066	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	107	GLY	0	0.023	0.030	27.450	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	108	VAL	0	-0.031	-0.025	25.656	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	109	ALA	0	-0.008	-0.006	28.257	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	110	ASP	-1	-0.855	-0.950	29.255	0.031	0.031	0.000	0.000	0.000	0.000
19	A	111	SER	0	-0.015	-0.012	26.847	0.005	0.005	0.000	0.000	0.000	0.000
20	A	112	ASN	0	-0.058	-0.016	25.104	0.008	0.008	0.000	0.000	0.000	0.000
21	A	113	GLY	0	0.105	0.062	25.628	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	114	TYR	0	-0.021	-0.078	21.277	0.008	0.008	0.000	0.000	0.000	0.000
23	A	115	GLY	0	0.037	0.019	21.387	0.010	0.010	0.000	0.000	0.000	0.000
24	A	116	TRP	0	0.051	0.022	22.325	0.014	0.014	0.000	0.000	0.000	0.000
25	A	117	ALA	0	-0.008	-0.033	18.706	0.013	0.013	0.000	0.000	0.000	0.000
26	A	118	ILE	0	0.057	0.017	17.586	0.019	0.019	0.000	0.000	0.000	0.000
27	A	119	CYS	0	-0.023	0.009	18.015	0.024	0.024	0.000	0.000	0.000	0.000
28	A	120	LYS	1	0.917	0.997	17.857	-0.063	-0.063	0.000	0.000	0.000	0.000
29	A	121	LEU	0	0.007	0.003	12.461	0.027	0.027	0.000	0.000	0.000	0.000
30	A	122	LEU	0	-0.006	-0.005	13.902	0.058	0.058	0.000	0.000	0.000	0.000
31	A	123	ARG	1	0.867	0.934	16.158	-0.126	-0.126	0.000	0.000	0.000	0.000
32	A	124	ALA	0	-0.065	-0.025	13.734	0.006	0.006	0.000	0.000	0.000	0.000
33	A	125	ALA	0	-0.037	-0.015	11.845	0.032	0.032	0.000	0.000	0.000	0.000
34	A	126	GLY	0	0.016	-0.009	12.926	0.057	0.057	0.000	0.000	0.000	0.000
35	A	127	ALA	0	0.006	0.026	15.800	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	128	ARG	1	0.930	0.974	18.156	-0.147	-0.147	0.000	0.000	0.000	0.000
37	A	129	VAL	0	-0.011	-0.013	20.290	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	130	LEU	0	0.017	0.016	23.061	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	131	VAL	0	0.026	-0.001	25.361	0.001	0.001	0.000	0.000	0.000	0.000
40	A	132	GLY	0	0.049	0.034	27.747	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	133	THR	0	-0.045	-0.036	30.257	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	134	TRP	0	0.096	0.046	32.233	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	135	PRO	0	0.067	0.026	35.238	0.001	0.001	0.000	0.000	0.000	0.000
44	A	136	PRO	0	-0.043	-0.017	38.149	0.001	0.001	0.000	0.000	0.000	0.000
45	A	137	VAL	0	-0.008	-0.004	32.829	0.000	0.000	0.000	0.000	0.000	0.000
46	A	138	TYR	0	0.056	0.050	34.411	0.000	0.000	0.000	0.000	0.000	0.000
47	A	139	SER	0	-0.015	-0.014	35.828	0.001	0.001	0.000	0.000	0.000	0.000
48	A	140	ILE	0	-0.137	-0.064	36.884	0.000	0.000	0.000	0.000	0.000	0.000
49	A	141	PHE	0	0.083	0.029	29.447	0.001	0.001	0.000	0.000	0.000	0.000
50	A	142	LYS	1	0.877	0.950	34.764	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	143	LYS	1	0.922	0.982	36.418	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	176	VAL	0	0.014	0.006	21.829	0.005	0.005	0.000	0.000	0.000	0.000
53	A	177	PHE	0	0.012	-0.007	22.170	0.015	0.015	0.000	0.000	0.000	0.000
54	A	178	ASP	-1	-0.976	-0.987	24.771	0.114	0.114	0.000	0.000	0.000	0.000
55	A	179	LYS	1	0.887	0.973	26.441	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	180	ILE	0	-0.040	-0.003	28.618	0.002	0.002	0.000	0.000	0.000	0.000
57	A	181	TYR	0	-0.025	-0.038	30.155	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	182	PRO	0	-0.030	-0.006	33.338	0.001	0.001	0.000	0.000	0.000	0.000
59	A	183	LEU	0	0.007	-0.021	31.766	0.001	0.001	0.000	0.000	0.000	0.000
60	A	184	ASP	-1	-0.824	-0.906	35.078	0.030	0.030	0.000	0.000	0.000	0.000
61	A	185	ALA	0	-0.021	-0.023	33.331	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	186	VAL	0	0.002	0.022	35.462	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	187	PHE	0	-0.017	-0.012	38.384	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	188	ASP	-1	-0.763	-0.850	38.760	0.035	0.035	0.000	0.000	0.000	0.000
65	A	189	THR	0	-0.091	-0.043	40.349	0.002	0.002	0.000	0.000	0.000	0.000
66	A	190	PRO	0	0.033	0.008	43.147	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	191	GLN	0	0.018	0.009	45.786	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	192	ASP	-1	-0.825	-0.902	43.632	0.026	0.026	0.000	0.000	0.000	0.000
69	A	193	VAL	0	-0.085	-0.036	43.821	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	194	PRO	0	-0.020	0.011	46.302	0.000	0.000	0.000	0.000	0.000	0.000
71	A	195	PRO	0	0.028	-0.012	49.332	0.001	0.001	0.000	0.000	0.000	0.000
72	A	196	GLU	-1	-0.859	-0.935	49.775	0.018	0.018	0.000	0.000	0.000	0.000
73	A	197	VAL	0	-0.017	-0.015	44.444	0.000	0.000	0.000	0.000	0.000	0.000
74	A	198	SER	0	-0.052	-0.012	46.620	0.002	0.002	0.000	0.000	0.000	0.000
75	A	199	SER	0	-0.021	-0.003	47.493	0.001	0.001	0.000	0.000	0.000	0.000
76	A	200	ASN	0	0.065	0.046	46.648	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	201	LYS	1	0.963	0.953	46.004	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	202	ARG	1	0.877	0.923	41.757	-0.026	-0.026	0.000	0.000	0.000	0.000
79	A	203	TYR	0	0.047	0.012	40.722	0.002	0.002	0.000	0.000	0.000	0.000
80	A	204	ALA	0	-0.053	-0.019	44.183	0.001	0.001	0.000	0.000	0.000	0.000
81	A	205	GLY	0	-0.039	-0.012	45.607	0.001	0.001	0.000	0.000	0.000	0.000
82	A	206	VAL	0	-0.054	-0.026	40.870	0.001	0.001	0.000	0.000	0.000	0.000
83	A	207	GLY	0	-0.013	-0.012	40.992	0.002	0.002	0.000	0.000	0.000	0.000
84	A	208	GLY	0	0.041	0.016	40.400	0.002	0.002	0.000	0.000	0.000	0.000
85	A	209	PHE	0	-0.006	0.010	38.429	0.002	0.002	0.000	0.000	0.000	0.000
86	A	210	THR	0	-0.011	-0.019	37.914	0.001	0.001	0.000	0.000	0.000	0.000
87	A	211	ILE	0	0.023	-0.007	34.384	0.004	0.004	0.000	0.000	0.000	0.000
88	A	212	SER	0	-0.017	-0.032	36.199	0.004	0.004	0.000	0.000	0.000	0.000
89	A	213	GLU	-1	-0.832	-0.896	38.314	0.039	0.039	0.000	0.000	0.000	0.000
90	A	214	VAL	0	-0.033	-0.002	33.048	0.003	0.003	0.000	0.000	0.000	0.000
91	A	215	ALA	0	0.024	0.005	33.429	0.005	0.005	0.000	0.000	0.000	0.000
92	A	216	GLU	-1	-0.947	-0.967	34.482	0.054	0.054	0.000	0.000	0.000	0.000
93	A	217	ALA	0	-0.008	-0.007	35.461	0.003	0.003	0.000	0.000	0.000	0.000
94	A	218	VAL	0	-0.029	-0.002	29.551	0.004	0.004	0.000	0.000	0.000	0.000
95	A	219	ARG	1	0.970	0.985	32.156	-0.054	-0.054	0.000	0.000	0.000	0.000
96	A	220	ALA	0	-0.030	-0.008	33.827	0.003	0.003	0.000	0.000	0.000	0.000
97	A	221	ASP	-1	-0.833	-0.929	32.561	0.072	0.072	0.000	0.000	0.000	0.000
98	A	222	VAL	0	-0.120	-0.068	28.090	0.007	0.007	0.000	0.000	0.000	0.000
99	A	223	GLY	0	-0.029	0.004	29.908	0.006	0.006	0.000	0.000	0.000	0.000
100	A	224	GLN	0	-0.020	-0.039	27.417	0.004	0.004	0.000	0.000	0.000	0.000
101	A	225	ILE	0	-0.059	-0.001	24.888	0.009	0.009	0.000	0.000	0.000	0.000
102	A	226	ASP	-1	-0.843	-0.920	20.439	0.191	0.191	0.000	0.000	0.000	0.000
103	A	227	ILE	0	-0.010	-0.013	17.213	0.002	0.002	0.000	0.000	0.000	0.000
104	A	228	LEU	0	0.035	0.032	21.592	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	229	VAL	0	-0.010	-0.007	20.485	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	230	HIS	0	0.022	0.024	23.614	0.000	0.000	0.000	0.000	0.000	0.000
107	A	231	SER	0	-0.030	-0.006	25.105	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	232	LEU	0	-0.031	-0.015	26.425	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	233	ALA	0	0.008	0.005	29.433	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	234	ASN	0	-0.051	-0.047	30.772	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	235	GLY	0	0.078	0.047	33.550	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	236	PRO	0	-0.045	-0.029	35.277	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	237	GLU	-1	-0.833	-0.917	39.098	0.004	0.004	0.000	0.000	0.000	0.000
114	A	238	VAL	0	0.002	0.001	35.617	0.000	0.000	0.000	0.000	0.000	0.000
115	A	239	THR	0	-0.041	-0.007	35.612	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	240	LYS	1	0.874	0.944	38.324	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	241	PRO	0	0.032	0.018	42.064	0.000	0.000	0.000	0.000	0.000	0.000
118	A	242	LEU	0	0.077	0.014	43.152	0.001	0.001	0.000	0.000	0.000	0.000
119	A	243	LEU	0	0.003	-0.002	45.709	0.001	0.001	0.000	0.000	0.000	0.000
120	A	244	GLN	0	-0.026	-0.007	46.338	0.000	0.000	0.000	0.000	0.000	0.000
121	A	245	THR	0	-0.029	0.008	44.996	0.001	0.001	0.000	0.000	0.000	0.000
122	A	246	SER	0	0.003	0.000	47.200	0.000	0.000	0.000	0.000	0.000	0.000
123	A	247	ARG	1	1.039	1.006	47.371	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	248	LYS	1	0.991	0.983	47.052	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	249	GLY	0	-0.036	-0.022	45.415	0.001	0.001	0.000	0.000	0.000	0.000
126	A	250	TYR	0	0.053	0.035	41.948	0.000	0.000	0.000	0.000	0.000	0.000
127	A	251	LEU	0	0.004	-0.018	42.109	0.000	0.000	0.000	0.000	0.000	0.000
128	A	252	ALA	0	-0.010	0.010	42.076	0.001	0.001	0.000	0.000	0.000	0.000
129	A	253	ALA	0	0.065	0.037	38.753	0.002	0.002	0.000	0.000	0.000	0.000
130	A	254	VAL	0	0.021	0.032	37.507	0.001	0.001	0.000	0.000	0.000	0.000
131	A	255	SER	0	-0.035	-0.022	37.189	0.002	0.002	0.000	0.000	0.000	0.000
132	A	256	SER	0	0.016	-0.005	36.567	0.003	0.003	0.000	0.000	0.000	0.000
133	A	257	SER	0	-0.078	-0.035	33.733	0.002	0.002	0.000	0.000	0.000	0.000
134	A	258	SER	0	-0.012	-0.027	32.414	0.000	0.000	0.000	0.000	0.000	0.000
135	A	259	TYR	0	0.056	0.024	33.270	0.003	0.003	0.000	0.000	0.000	0.000
136	A	260	SER	0	0.068	0.020	33.977	0.002	0.002	0.000	0.000	0.000	0.000
137	A	261	PHE	0	-0.029	-0.016	26.188	0.004	0.004	0.000	0.000	0.000	0.000
138	A	262	VAL	0	0.027	0.019	31.289	0.004	0.004	0.000	0.000	0.000	0.000
139	A	263	SER	0	-0.037	-0.038	33.320	0.004	0.004	0.000	0.000	0.000	0.000
140	A	264	LEU	0	0.002	-0.003	28.901	0.003	0.003	0.000	0.000	0.000	0.000
141	A	265	LEU	0	0.030	0.000	27.782	0.006	0.006	0.000	0.000	0.000	0.000
142	A	266	GLN	0	-0.030	-0.014	30.836	0.003	0.003	0.000	0.000	0.000	0.000
143	A	267	HIS	0	-0.026	-0.034	34.154	0.001	0.001	0.000	0.000	0.000	0.000
144	A	268	PHE	0	0.018	0.004	29.333	0.003	0.003	0.000	0.000	0.000	0.000
145	A	269	LEU	0	0.010	0.020	28.383	0.007	0.007	0.000	0.000	0.000	0.000
146	A	270	PRO	0	-0.073	-0.036	30.242	0.005	0.005	0.000	0.000	0.000	0.000
147	A	271	LEU	0	-0.044	-0.010	30.453	0.001	0.001	0.000	0.000	0.000	0.000
148	A	272	MET	0	-0.032	-0.010	24.474	0.005	0.005	0.000	0.000	0.000	0.000
149	A	273	LYS	1	0.888	0.960	22.929	-0.162	-0.162	0.000	0.000	0.000	0.000
150	A	274	GLU	-1	-0.817	-0.908	25.043	0.091	0.091	0.000	0.000	0.000	0.000
151	A	275	GLY	0	-0.064	-0.022	21.576	0.013	0.013	0.000	0.000	0.000	0.000
152	A	276	GLY	0	-0.042	-0.011	20.208	0.021	0.021	0.000	0.000	0.000	0.000
153	A	277	SER	0	-0.038	-0.038	18.778	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	278	ALA	0	0.016	0.001	20.771	0.006	0.006	0.000	0.000	0.000	0.000
155	A	279	LEU	0	-0.039	-0.008	18.577	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	280	ALA	0	0.019	0.010	22.223	0.004	0.004	0.000	0.000	0.000	0.000
157	A	281	LEU	0	-0.035	-0.006	21.598	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	282	SER	0	0.046	0.021	24.327	0.002	0.002	0.000	0.000	0.000	0.000
159	A	283	TYR	0	0.016	-0.007	25.776	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	284	ILE	0	0.014	0.024	27.651	0.002	0.002	0.000	0.000	0.000	0.000
161	A	303	ALA	0	0.035	0.007	31.289	0.001	0.001	0.000	0.000	0.000	0.000
162	A	304	LEU	0	0.052	0.027	29.067	0.000	0.000	0.000	0.000	0.000	0.000
163	A	305	GLU	-1	-0.880	-0.926	26.872	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	306	SER	0	-0.051	-0.019	28.602	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	307	ASP	-1	-0.836	-0.932	30.929	0.018	0.018	0.000	0.000	0.000	0.000
166	A	308	CYS	0	-0.030	0.012	24.491	0.006	0.006	0.000	0.000	0.000	0.000
167	A	309	ARG	1	0.989	0.981	26.473	0.008	0.008	0.000	0.000	0.000	0.000
168	A	310	THR	0	-0.031	-0.005	28.012	0.001	0.001	0.000	0.000	0.000	0.000
169	A	311	LEU	0	0.011	-0.003	28.890	0.003	0.003	0.000	0.000	0.000	0.000
170	A	312	ALA	0	-0.021	0.002	25.312	0.006	0.006	0.000	0.000	0.000	0.000
171	A	313	PHE	0	-0.038	-0.016	26.922	0.004	0.004	0.000	0.000	0.000	0.000
172	A	314	GLU	-1	-0.932	-0.978	29.410	0.031	0.031	0.000	0.000	0.000	0.000
173	A	315	ALA	0	0.036	0.010	27.402	0.002	0.002	0.000	0.000	0.000	0.000
174	A	316	GLY	0	0.016	0.016	26.477	0.007	0.007	0.000	0.000	0.000	0.000
175	A	317	ARG	1	0.837	0.909	27.370	-0.026	-0.026	0.000	0.000	0.000	0.000
176	A	318	ALA	0	-0.027	0.012	30.475	0.001	0.001	0.000	0.000	0.000	0.000
177	A	319	ARG	1	0.840	0.918	27.816	-0.082	-0.082	0.000	0.000	0.000	0.000
178	A	320	ALA	0	-0.006	-0.009	24.330	0.010	0.010	0.000	0.000	0.000	0.000
179	A	321	VAL	0	-0.034	-0.005	23.423	0.013	0.013	0.000	0.000	0.000	0.000
180	A	322	ARG	1	0.777	0.892	16.087	-0.139	-0.139	0.000	0.000	0.000	0.000
181	A	323	VAL	0	0.036	0.015	22.020	0.007	0.007	0.000	0.000	0.000	0.000
182	A	324	ASN	0	-0.029	-0.015	18.961	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	325	CYS	0	-0.012	-0.006	21.905	0.006	0.006	0.000	0.000	0.000	0.000
184	A	326	ILE	0	-0.011	0.014	17.569	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	327	SER	0	-0.013	-0.004	21.620	0.006	0.006	0.000	0.000	0.000	0.000
186	A	328	ALA	0	0.004	0.002	22.423	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	329	GLY	0	0.071	0.042	23.815	0.001	0.001	0.000	0.000	0.000	0.000
188	A	330	PRO	0	-0.036	-0.005	25.414	0.005	0.005	0.000	0.000	0.000	0.000
189	A	331	LEU	0	-0.010	0.023	23.229	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	363	LYS	1	0.835	0.888	22.283	0.057	0.057	0.000	0.000	0.000	0.000
191	A	364	GLU	-1	-0.925	-0.939	20.874	-0.038	-0.038	0.000	0.000	0.000	0.000
192	A	365	LEU	0	0.002	0.011	20.915	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	366	GLU	-1	-0.843	-0.922	17.326	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	367	SER	0	0.046	-0.021	19.397	0.001	0.001	0.000	0.000	0.000	0.000
195	A	368	ASP	-1	-0.947	-0.977	15.145	0.068	0.068	0.000	0.000	0.000	0.000
196	A	369	ASP	-1	-0.888	-0.933	14.980	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	370	VAL	0	-0.022	-0.015	15.750	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	371	GLY	0	-0.008	-0.014	16.312	0.011	0.011	0.000	0.000	0.000	0.000
199	A	372	ARG	1	0.944	0.977	10.700	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	373	ALA	0	0.023	0.025	12.206	0.014	0.014	0.000	0.000	0.000	0.000
201	A	374	ALA	0	-0.009	-0.014	14.061	0.011	0.011	0.000	0.000	0.000	0.000
202	A	375	LEU	0	-0.023	-0.016	10.391	0.014	0.014	0.000	0.000	0.000	0.000
203	A	376	PHE	0	-0.009	-0.008	8.775	0.043	0.043	0.000	0.000	0.000	0.000
204	A	377	LEU	0	0.029	0.007	11.666	0.025	0.025	0.000	0.000	0.000	0.000
205	A	378	LEU	0	-0.004	0.004	14.911	0.006	0.006	0.000	0.000	0.000	0.000
206	A	379	SER	0	0.004	0.016	11.221	0.075	0.075	0.000	0.000	0.000	0.000
207	A	380	PRO	0	-0.016	-0.028	11.523	-0.060	-0.060	0.000	0.000	0.000	0.000
208	A	381	LEU	0	-0.007	0.008	6.483	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	382	ALA	0	0.006	0.016	9.987	-0.110	-0.110	0.000	0.000	0.000	0.000
210	A	383	ARG	1	0.964	0.980	12.385	-0.177	-0.177	0.000	0.000	0.000	0.000
211	A	384	ALA	0	-0.038	-0.019	14.722	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	385	VAL	0	-0.017	-0.009	14.865	-0.021	-0.021	0.000	0.000	0.000	0.000
213	A	386	THR	0	0.008	0.016	17.621	0.023	0.023	0.000	0.000	0.000	0.000
214	A	387	GLY	0	0.047	0.012	21.088	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	388	ALA	0	-0.054	-0.028	19.524	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	389	THR	0	0.040	0.007	21.570	0.012	0.012	0.000	0.000	0.000	0.000
217	A	390	LEU	0	-0.028	-0.014	15.376	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	391	TYR	0	0.001	-0.031	20.142	0.011	0.011	0.000	0.000	0.000	0.000
219	A	392	VAL	0	-0.040	-0.011	17.765	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	393	ASP	-1	-0.749	-0.901	20.267	-0.029	-0.029	0.000	0.000	0.000	0.000
221	A	394	ASN	0	0.009	-0.001	20.533	0.006	0.006	0.000	0.000	0.000	0.000
222	A	395	GLY	0	0.000	-0.011	22.244	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	396	LEU	0	-0.070	-0.012	23.862	0.002	0.002	0.000	0.000	0.000	0.000
224	A	397	HIS	0	0.019	-0.004	25.492	0.002	0.002	0.000	0.000	0.000	0.000
225	A	398	ALA	0	-0.060	-0.017	26.243	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	399	MET	0	-0.024	0.006	23.104	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:93:PRO)