FMO DATABASE

FMODB ID: 52KZZ

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	OptHSide
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	-2545663.096007
FMO2-HF: Nuclear repulsion	2462112.203487
FMO2-HF: Total energy	-83550.89252
FMO2-MP2: Total energy	-83797.477445

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.
-4.437	-0.962	0.421	-1.478	-2.419	0.008

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 : 0.006 / q_NPA : -0.004

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	-0.034	-0.004	2.847	-2.972	0.411	0.422	-1.466	-2.340	0.008
4	A	96	VAL	0	0.024	-0.007	5.304	-1.090	-0.998	-0.001	-0.012	-0.079	0.000
5	A	97	ASP	-1	-0.810	-0.861	9.043	0.494	0.494	0.000	0.000	0.000	0.000
6	A	98	LEU	0	-0.013	-0.034	11.583	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	99	ARG	1	0.845	0.905	13.502	-0.536	-0.536	0.000	0.000	0.000	0.000
8	A	100	GLY	0	-0.029	-0.002	17.182	-0.034	-0.034	0.000	0.000	0.000	0.000
9	A	101	LYS	1	0.822	0.908	16.983	-0.232	-0.232	0.000	0.000	0.000	0.000
10	A	102	THR	0	0.020	0.010	19.987	0.004	0.004	0.000	0.000	0.000	0.000
11	A	103	ALA	0	0.014	0.000	20.838	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	104	PHE	0	0.041	0.033	22.994	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	105	VAL	0	-0.018	-0.024	22.450	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	106	ALA	0	0.039	0.009	25.559	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	107	GLY	0	0.034	0.038	27.957	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	108	VAL	0	-0.037	-0.017	26.119	0.000	0.000	0.000	0.000	0.000	0.000
17	A	109	ALA	0	0.002	-0.002	28.718	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	110	ASP	-1	-0.860	-0.950	29.559	0.047	0.047	0.000	0.000	0.000	0.000
19	A	111	SER	0	-0.006	-0.005	27.217	0.005	0.005	0.000	0.000	0.000	0.000
20	A	112	ASN	0	-0.056	-0.018	25.465	0.010	0.010	0.000	0.000	0.000	0.000
21	A	113	GLY	0	0.113	0.066	26.032	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	114	TYR	0	0.009	-0.047	21.508	0.011	0.011	0.000	0.000	0.000	0.000
23	A	115	GLY	0	0.032	0.018	21.849	0.011	0.011	0.000	0.000	0.000	0.000
24	A	116	TRP	0	0.053	0.025	22.783	0.015	0.015	0.000	0.000	0.000	0.000
25	A	117	ALA	0	0.006	-0.012	19.105	0.015	0.015	0.000	0.000	0.000	0.000
26	A	118	ILE	0	0.035	0.012	18.049	0.023	0.023	0.000	0.000	0.000	0.000
27	A	119	CYS	0	-0.034	-0.002	18.469	0.023	0.023	0.000	0.000	0.000	0.000
28	A	120	LYS	1	0.829	0.925	17.969	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	121	LEU	0	-0.003	-0.002	12.609	0.032	0.032	0.000	0.000	0.000	0.000
30	A	122	LEU	0	-0.008	-0.003	14.315	0.061	0.061	0.000	0.000	0.000	0.000
31	A	123	ARG	1	0.896	0.950	16.551	-0.149	-0.149	0.000	0.000	0.000	0.000
32	A	124	ALA	0	-0.070	-0.028	14.064	0.006	0.006	0.000	0.000	0.000	0.000
33	A	125	ALA	0	-0.035	-0.013	12.320	0.042	0.042	0.000	0.000	0.000	0.000
34	A	126	GLY	0	0.012	-0.013	13.273	0.045	0.045	0.000	0.000	0.000	0.000
35	A	127	ALA	0	0.001	0.028	16.423	-0.030	-0.030	0.000	0.000	0.000	0.000
36	A	128	ARG	1	0.865	0.921	18.605	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	129	VAL	0	-0.026	-0.020	20.615	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	130	LEU	0	0.021	0.017	23.474	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	131	VAL	0	0.019	-0.004	25.809	0.002	0.002	0.000	0.000	0.000	0.000
40	A	132	GLY	0	0.056	0.041	28.198	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	133	THR	0	-0.054	-0.042	30.734	0.001	0.001	0.000	0.000	0.000	0.000
42	A	134	TRP	0	0.067	0.034	32.694	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	135	PRO	0	0.058	0.021	35.707	0.001	0.001	0.000	0.000	0.000	0.000
44	A	136	PRO	0	-0.027	-0.007	38.606	0.001	0.001	0.000	0.000	0.000	0.000
45	A	137	VAL	0	-0.010	-0.008	33.611	0.000	0.000	0.000	0.000	0.000	0.000
46	A	138	TYR	0	0.071	0.046	34.648	0.001	0.001	0.000	0.000	0.000	0.000
47	A	139	SER	0	0.035	0.018	36.249	0.001	0.001	0.000	0.000	0.000	0.000
48	A	140	ILE	0	-0.143	-0.063	37.283	0.000	0.000	0.000	0.000	0.000	0.000
49	A	141	PHE	0	0.075	0.027	29.783	0.002	0.002	0.000	0.000	0.000	0.000
50	A	142	LYS	1	0.853	0.933	35.135	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	143	LYS	1	0.917	0.977	36.788	-0.041	-0.041	0.000	0.000	0.000	0.000
52	A	176	VAL	0	-0.007	-0.008	22.150	0.004	0.004	0.000	0.000	0.000	0.000
53	A	177	PHE	0	0.009	-0.004	22.529	0.015	0.015	0.000	0.000	0.000	0.000
54	A	178	ASP	-1	-0.898	-0.932	25.140	0.122	0.122	0.000	0.000	0.000	0.000
55	A	179	LYS	1	0.864	0.951	26.794	-0.083	-0.083	0.000	0.000	0.000	0.000
56	A	180	ILE	0	-0.041	-0.007	29.031	0.002	0.002	0.000	0.000	0.000	0.000
57	A	181	TYR	0	-0.036	-0.063	30.633	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	182	PRO	0	-0.021	0.006	33.792	0.001	0.001	0.000	0.000	0.000	0.000
59	A	183	LEU	0	-0.009	-0.028	32.178	0.001	0.001	0.000	0.000	0.000	0.000
60	A	184	ASP	-1	-0.826	-0.918	35.568	0.033	0.033	0.000	0.000	0.000	0.000
61	A	185	ALA	0	-0.015	-0.017	33.808	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	186	VAL	0	0.001	0.025	35.891	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	187	PHE	0	-0.019	-0.013	38.676	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	188	ASP	-1	-0.751	-0.838	38.804	0.033	0.033	0.000	0.000	0.000	0.000
65	A	189	THR	0	-0.078	-0.034	40.727	0.002	0.002	0.000	0.000	0.000	0.000
66	A	190	PRO	0	0.048	0.012	43.649	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	191	GLN	0	0.000	0.000	46.293	0.000	0.000	0.000	0.000	0.000	0.000
68	A	192	ASP	-1	-0.835	-0.897	44.285	0.024	0.024	0.000	0.000	0.000	0.000
69	A	193	VAL	0	-0.069	-0.029	44.318	0.000	0.000	0.000	0.000	0.000	0.000
70	A	194	PRO	0	-0.014	0.011	46.911	0.000	0.000	0.000	0.000	0.000	0.000
71	A	195	PRO	0	0.024	-0.012	49.832	0.001	0.001	0.000	0.000	0.000	0.000
72	A	196	GLU	-1	-0.875	-0.943	50.456	0.019	0.019	0.000	0.000	0.000	0.000
73	A	197	VAL	0	0.001	0.001	44.893	0.001	0.001	0.000	0.000	0.000	0.000
74	A	198	SER	0	-0.043	-0.009	47.102	0.002	0.002	0.000	0.000	0.000	0.000
75	A	199	SER	0	-0.021	0.005	47.967	0.001	0.001	0.000	0.000	0.000	0.000
76	A	200	ASN	0	0.033	0.000	47.124	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	201	LYS	1	0.959	0.967	46.426	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	202	ARG	1	0.885	0.929	42.226	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	203	TYR	0	0.052	0.020	41.273	0.002	0.002	0.000	0.000	0.000	0.000
80	A	204	ALA	0	-0.046	-0.014	44.640	0.000	0.000	0.000	0.000	0.000	0.000
81	A	205	GLY	0	-0.038	-0.013	46.040	0.001	0.001	0.000	0.000	0.000	0.000
82	A	206	VAL	0	-0.051	-0.029	41.243	0.001	0.001	0.000	0.000	0.000	0.000
83	A	207	GLY	0	-0.019	-0.011	41.429	0.002	0.002	0.000	0.000	0.000	0.000
84	A	208	GLY	0	0.035	0.010	40.859	0.002	0.002	0.000	0.000	0.000	0.000
85	A	209	PHE	0	-0.001	0.009	38.910	0.002	0.002	0.000	0.000	0.000	0.000
86	A	210	THR	0	-0.035	-0.037	38.410	0.001	0.001	0.000	0.000	0.000	0.000
87	A	211	ILE	0	0.029	0.001	35.055	0.004	0.004	0.000	0.000	0.000	0.000
88	A	212	SER	0	-0.032	-0.038	36.705	0.003	0.003	0.000	0.000	0.000	0.000
89	A	213	GLU	-1	-0.817	-0.885	38.778	0.038	0.038	0.000	0.000	0.000	0.000
90	A	214	VAL	0	-0.010	-0.007	33.651	0.003	0.003	0.000	0.000	0.000	0.000
91	A	215	ALA	0	0.021	0.011	33.894	0.005	0.005	0.000	0.000	0.000	0.000
92	A	216	GLU	-1	-0.849	-0.907	34.858	0.050	0.050	0.000	0.000	0.000	0.000
93	A	217	ALA	0	-0.024	-0.010	36.073	0.003	0.003	0.000	0.000	0.000	0.000
94	A	218	VAL	0	0.001	0.005	30.021	0.004	0.004	0.000	0.000	0.000	0.000
95	A	219	ARG	1	0.885	0.934	32.390	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	220	ALA	0	-0.028	-0.013	33.931	0.002	0.002	0.000	0.000	0.000	0.000
97	A	221	ASP	-1	-0.830	-0.897	32.563	0.074	0.074	0.000	0.000	0.000	0.000
98	A	222	VAL	0	-0.120	-0.072	28.143	0.007	0.007	0.000	0.000	0.000	0.000
99	A	223	GLY	0	-0.024	0.012	30.000	0.004	0.004	0.000	0.000	0.000	0.000
100	A	224	GLN	0	-0.015	-0.032	27.419	0.002	0.002	0.000	0.000	0.000	0.000
101	A	225	ILE	0	-0.044	-0.004	25.117	0.010	0.010	0.000	0.000	0.000	0.000
102	A	226	ASP	-1	-0.815	-0.895	20.367	0.161	0.161	0.000	0.000	0.000	0.000
103	A	227	ILE	0	-0.005	-0.008	17.276	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	228	LEU	0	0.035	0.032	21.847	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	229	VAL	0	-0.009	-0.011	20.970	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	230	HIS	0	0.029	0.026	24.025	0.001	0.001	0.000	0.000	0.000	0.000
107	A	231	SER	0	-0.063	-0.028	25.274	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	232	LEU	0	-0.029	-0.016	26.740	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	233	ALA	0	0.000	0.012	29.423	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	234	ASN	0	-0.029	-0.042	30.870	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	235	GLY	0	0.063	0.044	33.537	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	236	PRO	0	-0.037	-0.033	35.257	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	237	GLU	-1	-0.784	-0.862	39.081	0.005	0.005	0.000	0.000	0.000	0.000
114	A	238	VAL	0	0.012	-0.003	35.842	0.000	0.000	0.000	0.000	0.000	0.000
115	A	239	THR	0	-0.024	0.010	35.572	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	240	LYS	1	0.820	0.904	38.335	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	241	PRO	0	0.036	0.017	42.074	0.000	0.000	0.000	0.000	0.000	0.000
118	A	242	LEU	0	0.068	0.012	42.833	0.001	0.001	0.000	0.000	0.000	0.000
119	A	243	LEU	0	-0.011	-0.005	45.735	0.001	0.001	0.000	0.000	0.000	0.000
120	A	244	GLN	0	-0.030	-0.008	46.944	0.000	0.000	0.000	0.000	0.000	0.000
121	A	245	THR	0	-0.033	-0.009	44.960	0.001	0.001	0.000	0.000	0.000	0.000
122	A	246	SER	0	0.000	-0.001	47.208	0.000	0.000	0.000	0.000	0.000	0.000
123	A	247	ARG	1	1.021	0.999	47.375	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	248	LYS	1	0.995	0.989	47.055	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	249	GLY	0	-0.011	-0.012	45.403	0.001	0.001	0.000	0.000	0.000	0.000
126	A	250	TYR	0	0.037	0.027	41.388	0.001	0.001	0.000	0.000	0.000	0.000
127	A	251	LEU	0	0.025	-0.011	42.114	0.000	0.000	0.000	0.000	0.000	0.000
128	A	252	ALA	0	-0.009	0.011	42.072	0.001	0.001	0.000	0.000	0.000	0.000
129	A	253	ALA	0	0.059	0.032	38.923	0.002	0.002	0.000	0.000	0.000	0.000
130	A	254	VAL	0	0.019	0.045	37.503	0.001	0.001	0.000	0.000	0.000	0.000
131	A	255	SER	0	0.010	0.001	37.188	0.001	0.001	0.000	0.000	0.000	0.000
132	A	256	SER	0	-0.018	-0.014	36.888	0.003	0.003	0.000	0.000	0.000	0.000
133	A	257	SER	0	-0.074	-0.056	33.631	0.002	0.002	0.000	0.000	0.000	0.000
134	A	258	SER	0	-0.008	-0.024	32.410	0.000	0.000	0.000	0.000	0.000	0.000
135	A	259	TYR	0	0.039	0.015	33.270	0.002	0.002	0.000	0.000	0.000	0.000
136	A	260	SER	0	0.060	0.011	34.197	0.001	0.001	0.000	0.000	0.000	0.000
137	A	261	PHE	0	-0.035	-0.014	26.389	0.004	0.004	0.000	0.000	0.000	0.000
138	A	262	VAL	0	0.025	0.017	31.304	0.003	0.003	0.000	0.000	0.000	0.000
139	A	263	SER	0	-0.029	-0.042	33.320	0.003	0.003	0.000	0.000	0.000	0.000
140	A	264	LEU	0	-0.010	-0.008	29.212	0.002	0.002	0.000	0.000	0.000	0.000
141	A	265	LEU	0	0.012	-0.006	27.682	0.005	0.005	0.000	0.000	0.000	0.000
142	A	266	GLN	0	-0.017	-0.008	30.870	0.002	0.002	0.000	0.000	0.000	0.000
143	A	267	HIS	0	-0.012	-0.027	34.154	0.000	0.000	0.000	0.000	0.000	0.000
144	A	268	PHE	0	0.008	-0.002	29.536	0.003	0.003	0.000	0.000	0.000	0.000
145	A	269	LEU	0	0.012	0.021	28.402	0.005	0.005	0.000	0.000	0.000	0.000
146	A	270	PRO	0	-0.070	-0.037	30.242	0.003	0.003	0.000	0.000	0.000	0.000
147	A	271	LEU	0	-0.045	-0.005	30.506	0.000	0.000	0.000	0.000	0.000	0.000
148	A	272	MET	0	-0.031	-0.005	24.175	0.006	0.006	0.000	0.000	0.000	0.000
149	A	273	LYS	1	0.861	0.935	23.085	-0.141	-0.141	0.000	0.000	0.000	0.000
150	A	274	GLU	-1	-0.786	-0.870	24.977	0.068	0.068	0.000	0.000	0.000	0.000
151	A	275	GLY	0	-0.055	-0.018	21.465	0.010	0.010	0.000	0.000	0.000	0.000
152	A	276	GLY	0	-0.051	-0.017	20.208	0.017	0.017	0.000	0.000	0.000	0.000
153	A	277	SER	0	-0.031	-0.034	18.765	-0.014	-0.014	0.000	0.000	0.000	0.000
154	A	278	ALA	0	0.014	-0.001	20.771	0.010	0.010	0.000	0.000	0.000	0.000
155	A	279	LEU	0	-0.042	-0.013	18.597	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	280	ALA	0	0.030	0.017	22.213	0.006	0.006	0.000	0.000	0.000	0.000
157	A	281	LEU	0	-0.026	-0.013	21.798	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	282	SER	0	0.021	0.013	24.309	0.001	0.001	0.000	0.000	0.000	0.000
159	A	283	TYR	0	0.007	-0.005	25.721	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	284	ILE	0	0.021	0.035	27.632	0.001	0.001	0.000	0.000	0.000	0.000
161	A	303	ALA	0	0.022	0.001	31.342	0.001	0.001	0.000	0.000	0.000	0.000
162	A	304	LEU	0	0.060	0.035	28.932	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	305	GLU	-1	-0.870	-0.915	26.971	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	306	SER	0	-0.046	-0.020	28.654	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	307	ASP	-1	-0.817	-0.916	30.915	0.010	0.010	0.000	0.000	0.000	0.000
166	A	308	CYS	0	-0.029	0.013	24.550	0.004	0.004	0.000	0.000	0.000	0.000
167	A	309	ARG	1	0.985	0.982	26.388	0.018	0.018	0.000	0.000	0.000	0.000
168	A	310	THR	0	-0.048	-0.027	28.072	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	311	LEU	0	0.021	0.004	28.914	0.002	0.002	0.000	0.000	0.000	0.000
170	A	312	ALA	0	-0.027	-0.002	25.234	0.004	0.004	0.000	0.000	0.000	0.000
171	A	313	PHE	0	-0.027	-0.019	26.922	0.001	0.001	0.000	0.000	0.000	0.000
172	A	314	GLU	-1	-0.935	-0.977	29.417	0.019	0.019	0.000	0.000	0.000	0.000
173	A	315	ALA	0	0.030	0.008	27.408	0.002	0.002	0.000	0.000	0.000	0.000
174	A	316	GLY	0	0.014	0.016	26.476	0.005	0.005	0.000	0.000	0.000	0.000
175	A	317	ARG	1	0.844	0.917	27.370	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	318	ALA	0	-0.024	0.016	30.535	0.001	0.001	0.000	0.000	0.000	0.000
177	A	319	ARG	1	0.807	0.868	27.951	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	320	ALA	0	-0.004	-0.006	24.348	0.007	0.007	0.000	0.000	0.000	0.000
179	A	321	VAL	0	-0.042	-0.007	23.416	0.009	0.009	0.000	0.000	0.000	0.000
180	A	322	ARG	1	0.793	0.900	16.029	-0.091	-0.091	0.000	0.000	0.000	0.000
181	A	323	VAL	0	0.030	0.018	22.020	0.010	0.010	0.000	0.000	0.000	0.000
182	A	324	ASN	0	-0.026	-0.022	19.140	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	325	CYS	0	-0.028	-0.012	21.931	0.008	0.008	0.000	0.000	0.000	0.000
184	A	326	ILE	0	0.000	0.015	17.494	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	327	SER	0	-0.002	-0.002	21.629	0.005	0.005	0.000	0.000	0.000	0.000
186	A	328	ALA	0	-0.012	-0.001	22.303	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	329	GLY	0	0.071	0.045	23.810	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	330	PRO	0	-0.028	-0.022	25.391	0.006	0.006	0.000	0.000	0.000	0.000
189	A	331	LEU	0	-0.026	0.007	23.673	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	363	LYS	1	0.865	0.920	22.274	0.043	0.043	0.000	0.000	0.000	0.000
191	A	364	GLU	-1	-0.962	-0.978	21.098	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	365	LEU	0	-0.013	-0.003	20.700	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	366	GLU	-1	-0.807	-0.893	16.854	0.055	0.055	0.000	0.000	0.000	0.000
194	A	367	SER	0	0.043	-0.014	19.702	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	368	ASP	-1	-0.845	-0.920	15.563	0.125	0.125	0.000	0.000	0.000	0.000
196	A	369	ASP	-1	-0.839	-0.905	15.303	0.006	0.006	0.000	0.000	0.000	0.000
197	A	370	VAL	0	-0.012	-0.012	15.718	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	371	GLY	0	-0.010	-0.010	16.743	0.007	0.007	0.000	0.000	0.000	0.000
199	A	372	ARG	1	0.881	0.934	11.314	-0.063	-0.063	0.000	0.000	0.000	0.000
200	A	373	ALA	0	0.020	0.022	12.240	0.009	0.009	0.000	0.000	0.000	0.000
201	A	374	ALA	0	-0.004	-0.013	14.048	0.001	0.001	0.000	0.000	0.000	0.000
202	A	375	LEU	0	-0.013	-0.011	10.843	0.007	0.007	0.000	0.000	0.000	0.000
203	A	376	PHE	0	-0.004	-0.007	8.601	0.032	0.032	0.000	0.000	0.000	0.000
204	A	377	LEU	0	0.040	0.013	11.651	0.005	0.005	0.000	0.000	0.000	0.000
205	A	378	LEU	0	-0.011	0.009	14.920	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	379	SER	0	-0.005	0.008	11.271	0.059	0.059	0.000	0.000	0.000	0.000
207	A	380	PRO	0	0.002	-0.018	11.369	-0.061	-0.061	0.000	0.000	0.000	0.000
208	A	381	LEU	0	-0.008	0.005	6.432	-0.124	-0.124	0.000	0.000	0.000	0.000
209	A	382	ALA	0	-0.001	0.013	9.987	-0.109	-0.109	0.000	0.000	0.000	0.000
210	A	383	ARG	1	0.960	0.982	12.194	-0.024	-0.024	0.000	0.000	0.000	0.000
211	A	384	ALA	0	-0.039	-0.019	14.729	0.001	0.001	0.000	0.000	0.000	0.000
212	A	385	VAL	0	-0.028	-0.017	14.879	-0.014	-0.014	0.000	0.000	0.000	0.000
213	A	386	THR	0	0.026	0.013	17.638	0.024	0.024	0.000	0.000	0.000	0.000
214	A	387	GLY	0	0.026	0.008	21.088	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	388	ALA	0	-0.044	-0.017	19.573	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	389	THR	0	0.029	0.001	21.632	0.012	0.012	0.000	0.000	0.000	0.000
217	A	390	LEU	0	-0.028	-0.013	15.654	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	391	TYR	0	-0.004	-0.042	20.188	0.012	0.012	0.000	0.000	0.000	0.000
219	A	392	VAL	0	-0.045	-0.017	17.706	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	393	ASP	-1	-0.770	-0.912	20.280	-0.020	-0.020	0.000	0.000	0.000	0.000
221	A	394	ASN	0	0.004	-0.006	20.515	0.003	0.003	0.000	0.000	0.000	0.000
222	A	395	GLY	0	0.001	0.003	22.269	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	396	LEU	0	-0.054	0.000	23.911	0.001	0.001	0.000	0.000	0.000	0.000
224	A	397	HIS	0	0.016	-0.003	25.605	0.002	0.002	0.000	0.000	0.000	0.000
225	A	398	ALA	0	-0.059	-0.019	26.305	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	399	MET	0	-0.017	0.004	23.503	-0.006	-0.006	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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