FMO DATABASE

FMODB ID: 52KMZ

Calculation Name: 3T4X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T4X

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F7

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	OptAll
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	265
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3501703.281118
FMO2-HF: Nuclear repulsion	3398227.304477
FMO2-HF: Total energy	-103475.976641
FMO2-MP2: Total energy	-103775.105055

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:0:ALA)

Summations of interaction energy for fragment #1(A:0: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.
-0.156	1.623	0.008	-0.796	-0.99	0.001

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.036 / q_NPA : 0.001

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	2	HIS	0	0.029	0.015	3.853	-1.056	0.723	0.008	-0.796	-0.990	0.001
4	A	3	MET	0	0.100	0.059	5.480	0.420	0.420	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.059	-0.024	8.540	0.204	0.204	0.000	0.000	0.000	0.000
6	A	5	LEU	0	0.048	0.028	10.713	0.087	0.087	0.000	0.000	0.000	0.000
7	A	6	LYS	1	0.956	0.994	12.689	0.318	0.318	0.000	0.000	0.000	0.000
8	A	7	GLY	0	-0.033	-0.008	14.573	-0.013	-0.013	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.864	0.941	14.569	0.327	0.327	0.000	0.000	0.000	0.000
10	A	9	THR	0	-0.004	-0.003	18.927	0.006	0.006	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.034	0.008	19.628	0.005	0.005	0.000	0.000	0.000	0.000
12	A	11	LEU	0	0.015	0.019	21.792	0.004	0.004	0.000	0.000	0.000	0.000
13	A	12	VAL	0	0.017	0.017	21.826	0.005	0.005	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.032	0.033	24.980	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	GLY	0	0.041	0.013	28.247	0.006	0.006	0.000	0.000	0.000	0.000
16	A	15	SER	0	-0.029	-0.034	25.443	0.004	0.004	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.011	-0.006	26.689	0.000	0.000	0.000	0.000	0.000	0.000
18	A	17	ALA	0	-0.019	0.000	28.761	0.001	0.001	0.000	0.000	0.000	0.000
19	A	18	GLY	0	0.044	0.015	27.406	0.000	0.000	0.000	0.000	0.000	0.000
20	A	19	ILE	0	-0.001	-0.005	23.430	0.000	0.000	0.000	0.000	0.000	0.000
21	A	20	GLY	0	0.050	0.025	23.217	0.000	0.000	0.000	0.000	0.000	0.000
22	A	21	LYS	1	0.865	0.928	23.654	-0.017	-0.017	0.000	0.000	0.000	0.000
23	A	22	ALA	0	0.013	0.021	20.605	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	23	ILE	0	-0.017	-0.018	19.135	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.004	-0.004	18.813	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	25	THR	0	-0.019	-0.032	18.450	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	26	SER	0	-0.017	-0.021	14.440	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.039	-0.029	14.470	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	28	VAL	0	-0.025	-0.015	15.566	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.025	0.016	13.496	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.912	-0.961	8.671	-0.367	-0.367	0.000	0.000	0.000	0.000
32	A	31	GLY	0	-0.038	-0.027	11.905	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	32	ALA	0	-0.013	-0.013	14.789	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	33	ASN	0	-0.030	-0.032	17.217	0.017	0.017	0.000	0.000	0.000	0.000
35	A	34	VAL	0	0.005	0.008	19.555	0.007	0.007	0.000	0.000	0.000	0.000
36	A	35	LEU	0	-0.044	-0.031	22.240	0.003	0.003	0.000	0.000	0.000	0.000
37	A	36	ILE	0	0.011	0.013	23.979	0.007	0.007	0.000	0.000	0.000	0.000
38	A	37	ASN	0	-0.001	-0.016	27.261	0.003	0.003	0.000	0.000	0.000	0.000
39	A	38	GLY	0	0.037	0.013	30.236	0.005	0.005	0.000	0.000	0.000	0.000
40	A	39	ARG	1	0.862	0.906	33.089	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.833	0.901	36.088	0.008	0.008	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.866	-0.931	35.633	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.773	-0.865	35.388	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.033	-0.009	33.154	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	44	VAL	0	-0.013	0.011	30.633	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.013	-0.035	30.466	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	46	GLU	-1	-0.942	-0.929	31.420	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	47	THR	0	0.054	0.012	26.331	0.000	0.000	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.042	-0.029	26.621	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.864	0.926	26.745	0.018	0.018	0.000	0.000	0.000	0.000
51	A	50	GLU	-1	-0.781	-0.878	26.005	0.001	0.001	0.000	0.000	0.000	0.000
52	A	51	ILE	0	0.011	0.018	21.031	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.849	0.916	22.231	0.076	0.076	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.034	-0.011	23.958	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	54	GLN	0	-0.071	-0.030	19.954	0.009	0.009	0.000	0.000	0.000	0.000
56	A	55	TYR	0	0.004	-0.003	15.133	-0.012	-0.012	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.035	0.012	19.946	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.934	-0.969	18.587	-0.144	-0.144	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.027	0.009	19.150	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	59	ILE	0	-0.035	-0.018	19.203	0.009	0.009	0.000	0.000	0.000	0.000
61	A	60	LEU	0	0.040	0.024	21.629	0.003	0.003	0.000	0.000	0.000	0.000
62	A	61	GLN	0	-0.046	-0.027	24.342	0.002	0.002	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.044	0.037	27.672	0.004	0.004	0.000	0.000	0.000	0.000
64	A	63	VAL	0	-0.013	-0.006	29.288	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	64	VAL	0	0.031	0.021	32.032	0.004	0.004	0.000	0.000	0.000	0.000
66	A	65	ALA	0	0.037	0.026	34.920	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	66	ASP	-1	-0.795	-0.883	35.458	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	LEU	0	-0.026	-0.015	31.685	0.000	0.000	0.000	0.000	0.000	0.000
69	A	68	GLY	0	0.026	0.010	35.804	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	THR	0	-0.011	0.004	38.147	0.000	0.000	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.780	-0.888	39.485	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	71	GLN	0	-0.007	-0.018	40.421	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.048	0.034	38.663	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	CYS	0	-0.059	-0.035	35.838	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	74	GLN	0	-0.065	-0.037	36.238	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	75	ASP	-1	-0.810	-0.889	37.997	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	76	VAL	0	-0.056	-0.034	31.720	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.074	-0.033	33.330	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	78	GLU	-1	-0.974	-0.975	34.578	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.909	0.957	33.855	0.042	0.042	0.000	0.000	0.000	0.000
81	A	80	TYR	0	-0.028	-0.026	29.542	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.061	0.027	30.401	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.814	0.895	23.291	0.127	0.127	0.000	0.000	0.000	0.000
84	A	83	VAL	0	0.031	0.025	24.686	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.848	-0.908	21.002	-0.133	-0.133	0.000	0.000	0.000	0.000
86	A	85	ILE	0	0.012	0.009	17.166	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	86	LEU	0	-0.009	-0.005	21.555	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	ILE	0	0.025	0.012	19.941	0.008	0.008	0.000	0.000	0.000	0.000
89	A	88	ASN	0	-0.016	-0.013	24.102	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	89	ASN	0	-0.012	-0.036	25.476	0.014	0.014	0.000	0.000	0.000	0.000
91	A	90	LEU	0	-0.068	-0.022	27.479	0.003	0.003	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.020	0.010	31.130	0.000	0.000	0.000	0.000	0.000	0.000
93	A	92	ILE	0	-0.061	-0.030	33.600	0.001	0.001	0.000	0.000	0.000	0.000
94	A	93	PHE	0	0.013	-0.006	34.014	0.001	0.001	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.831	-0.916	38.195	0.014	0.014	0.000	0.000	0.000	0.000
96	A	95	PRO	0	-0.044	-0.014	40.973	0.000	0.000	0.000	0.000	0.000	0.000
97	A	96	VAL	0	0.009	0.002	43.044	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	97	GLU	-1	-0.900	-0.945	46.099	0.025	0.025	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.042	-0.039	47.264	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.051	-0.035	48.975	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	100	ASP	-1	-0.888	-0.931	50.983	0.016	0.016	0.000	0.000	0.000	0.000
102	A	101	ILE	0	-0.086	-0.032	45.887	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	102	PRO	0	0.008	0.013	48.782	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	103	ASP	-1	-0.886	-0.946	49.450	0.009	0.009	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.869	-0.962	49.219	0.008	0.008	0.000	0.000	0.000	0.000
106	A	105	ASP	-1	-0.835	-0.915	46.162	0.012	0.012	0.000	0.000	0.000	0.000
107	A	106	TRP	0	0.004	0.004	44.307	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	PHE	0	-0.052	-0.022	43.913	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	LYS	1	0.772	0.882	42.612	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	109	LEU	0	-0.002	-0.004	39.647	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	110	PHE	0	0.020	0.007	39.111	0.000	0.000	0.000	0.000	0.000	0.000
112	A	111	GLU	-1	-0.803	-0.895	39.341	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	112	VAL	0	-0.005	-0.010	36.149	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	113	ASN	0	0.001	0.010	34.782	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	114	ILE	0	-0.060	-0.019	34.424	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	MET	0	-0.014	0.003	35.825	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.024	0.012	34.087	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	117	GLY	0	0.046	0.019	31.837	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	118	VAL	0	-0.014	0.009	32.650	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.739	0.839	35.285	0.004	0.004	0.000	0.000	0.000	0.000
121	A	120	LEU	0	0.013	0.011	30.522	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	121	THR	0	-0.046	-0.045	29.292	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.912	0.952	31.717	0.012	0.012	0.000	0.000	0.000	0.000
124	A	123	SER	0	-0.010	0.015	33.440	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	124	TYR	0	-0.016	-0.041	28.352	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	125	LEU	0	0.045	0.020	27.535	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	126	LYS	1	0.871	0.922	29.600	0.036	0.036	0.000	0.000	0.000	0.000
128	A	127	LYS	1	0.911	0.955	29.916	0.043	0.043	0.000	0.000	0.000	0.000
129	A	128	MET	0	-0.070	-0.004	24.387	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	129	ILE	0	0.072	0.036	26.749	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.878	-0.926	28.811	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	131	ARG	1	0.795	0.885	24.225	0.091	0.091	0.000	0.000	0.000	0.000
133	A	132	LYS	1	0.843	0.927	25.159	0.057	0.057	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.815	-0.912	19.478	-0.154	-0.154	0.000	0.000	0.000	0.000
135	A	134	GLY	0	0.018	0.002	21.133	0.005	0.005	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.826	0.918	16.114	0.092	0.092	0.000	0.000	0.000	0.000
137	A	136	VAL	0	0.005	-0.002	21.265	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	137	ILE	0	0.000	0.007	18.827	0.010	0.010	0.000	0.000	0.000	0.000
139	A	138	PHE	0	-0.003	-0.009	23.463	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	139	ILE	0	0.008	0.006	23.022	0.010	0.010	0.000	0.000	0.000	0.000
141	A	140	ALA	0	0.015	0.001	26.607	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	141	SER	0	-0.006	-0.034	28.849	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.785	-0.890	29.892	0.063	0.063	0.000	0.000	0.000	0.000
144	A	143	ALA	0	-0.016	-0.003	31.190	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	ALA	0	-0.007	-0.006	31.688	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	145	ILE	0	-0.054	-0.029	30.886	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	MET	0	-0.067	-0.027	34.634	0.001	0.001	0.000	0.000	0.000	0.000
148	A	147	PRO	0	-0.003	0.008	36.266	0.001	0.001	0.000	0.000	0.000	0.000
149	A	148	SER	0	0.025	0.015	37.215	0.000	0.000	0.000	0.000	0.000	0.000
150	A	149	GLN	0	0.018	-0.013	39.047	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	150	GLU	-1	-0.842	-0.894	39.071	0.041	0.041	0.000	0.000	0.000	0.000
152	A	151	MET	0	0.006	0.007	36.865	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	152	ALA	0	0.044	0.035	40.708	0.001	0.001	0.000	0.000	0.000	0.000
154	A	153	HIS	0	0.092	0.050	41.708	0.002	0.002	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.031	-0.005	32.820	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	155	SER	0	-0.016	-0.014	37.075	0.002	0.002	0.000	0.000	0.000	0.000
157	A	156	ALA	0	0.015	0.017	37.285	0.001	0.001	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.042	-0.024	36.776	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	158	LYS	1	0.862	0.950	30.854	-0.034	-0.034	0.000	0.000	0.000	0.000
160	A	159	THR	0	0.002	-0.023	33.168	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	MET	0	-0.036	-0.006	34.953	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	161	GLN	0	0.063	0.023	30.176	0.001	0.001	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.007	0.008	29.659	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	163	SER	0	0.025	0.016	31.700	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	LEU	0	-0.033	0.007	32.444	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	165	SER	0	0.009	-0.004	27.169	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	166	ARG	1	0.815	0.875	27.818	-0.027	-0.027	0.000	0.000	0.000	0.000
168	A	167	SER	0	-0.012	-0.029	30.753	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	168	LEU	0	-0.037	-0.028	30.155	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.033	0.029	27.247	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	170	GLU	-1	-0.820	-0.855	28.687	0.007	0.007	0.000	0.000	0.000	0.000
172	A	171	LEU	0	-0.056	-0.029	31.306	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	172	THR	0	-0.057	-0.035	26.005	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	173	THR	0	0.000	0.019	27.008	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	174	GLY	0	0.000	-0.002	27.469	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.142	-0.072	25.362	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	176	ASN	0	-0.004	-0.008	19.840	0.019	0.019	0.000	0.000	0.000	0.000
178	A	177	VAL	0	-0.056	-0.010	20.628	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.031	-0.014	19.983	0.006	0.006	0.000	0.000	0.000	0.000
180	A	179	VAL	0	-0.004	-0.002	22.788	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	180	ASN	0	-0.007	-0.016	21.176	0.015	0.015	0.000	0.000	0.000	0.000
182	A	181	THR	0	-0.002	-0.002	24.234	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	182	ILE	0	-0.011	0.009	20.729	0.011	0.011	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.022	-0.011	24.155	-0.013	-0.013	0.000	0.000	0.000	0.000
185	A	184	PRO	0	0.024	0.024	24.755	0.011	0.011	0.000	0.000	0.000	0.000
186	A	185	GLY	0	0.029	0.014	26.016	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	186	SER	0	0.006	-0.003	28.123	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	187	THR	0	0.023	0.009	25.597	0.006	0.006	0.000	0.000	0.000	0.000
189	A	188	LEU	0	0.009	0.003	27.139	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	189	THR	0	-0.019	-0.012	27.602	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	190	GLU	-1	-0.741	-0.872	29.744	0.030	0.030	0.000	0.000	0.000	0.000
192	A	191	GLY	0	0.009	0.016	32.540	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.022	-0.011	32.206	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.935	-0.972	31.568	0.046	0.046	0.000	0.000	0.000	0.000
195	A	194	THR	0	0.000	-0.025	34.555	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	195	MET	0	-0.056	-0.011	36.694	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	LEU	0	-0.013	-0.025	34.323	0.000	0.000	0.000	0.000	0.000	0.000
198	A	197	ASN	0	-0.056	-0.030	37.722	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	-0.053	-0.013	40.557	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.025	-0.004	40.545	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	200	TYR	0	-0.032	-0.049	40.284	0.001	0.001	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.063	0.047	44.763	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	ASN	0	-0.049	-0.049	47.274	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.858	-0.917	45.766	0.037	0.037	0.000	0.000	0.000	0.000
205	A	204	GLN	0	-0.104	-0.055	45.265	0.001	0.001	0.000	0.000	0.000	0.000
206	A	205	LEU	0	0.000	0.018	40.738	0.001	0.001	0.000	0.000	0.000	0.000
207	A	206	THR	0	-0.012	-0.033	37.254	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	ILE	0	0.039	0.020	33.305	0.001	0.001	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.843	-0.928	32.565	0.060	0.060	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.911	-0.930	34.062	0.051	0.051	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.016	0.008	37.485	0.001	0.001	0.000	0.000	0.000	0.000
212	A	211	GLU	-1	-0.816	-0.917	29.972	0.085	0.085	0.000	0.000	0.000	0.000
213	A	212	LYS	1	0.924	0.961	34.553	-0.068	-0.068	0.000	0.000	0.000	0.000
214	A	213	ARG	1	0.720	0.838	35.433	-0.041	-0.041	0.000	0.000	0.000	0.000
215	A	214	PHE	0	0.069	0.038	34.481	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	MET	0	-0.014	0.002	31.204	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.918	0.957	35.493	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	217	GLU	-1	-0.824	-0.874	38.153	0.045	0.045	0.000	0.000	0.000	0.000
219	A	218	ASN	0	-0.030	-0.005	38.517	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.797	0.886	34.272	-0.055	-0.055	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.053	0.030	35.047	0.006	0.006	0.000	0.000	0.000	0.000
222	A	221	THR	0	-0.082	-0.054	34.299	0.003	0.003	0.000	0.000	0.000	0.000
223	A	222	SER	0	-0.021	0.004	30.148	0.007	0.007	0.000	0.000	0.000	0.000
224	A	223	ILE	0	-0.031	-0.024	28.300	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	224	ILE	0	-0.042	-0.026	23.909	0.005	0.005	0.000	0.000	0.000	0.000
226	A	225	GLN	0	-0.090	-0.040	27.794	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.795	0.880	22.147	-0.155	-0.155	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.028	0.007	28.868	0.002	0.002	0.000	0.000	0.000	0.000
229	A	228	ILE	0	-0.044	-0.005	22.813	0.010	0.010	0.000	0.000	0.000	0.000
230	A	229	ARG	1	0.819	0.885	19.624	-0.165	-0.165	0.000	0.000	0.000	0.000
231	A	230	PRO	0	0.038	0.016	22.151	0.012	0.012	0.000	0.000	0.000	0.000
232	A	231	GLU	-1	-0.783	-0.903	17.715	0.119	0.119	0.000	0.000	0.000	0.000
233	A	232	GLU	-1	-0.753	-0.828	17.541	0.192	0.192	0.000	0.000	0.000	0.000
234	A	233	ILE	0	-0.001	0.002	18.170	0.018	0.018	0.000	0.000	0.000	0.000
235	A	234	ALA	0	0.021	0.012	17.840	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	HIS	0	0.018	0.025	13.596	0.015	0.015	0.000	0.000	0.000	0.000
237	A	236	LEU	0	0.013	0.020	13.885	0.011	0.011	0.000	0.000	0.000	0.000
238	A	237	VAL	0	0.027	0.007	16.067	-0.018	-0.018	0.000	0.000	0.000	0.000
239	A	238	THR	0	0.016	0.010	11.934	-0.045	-0.045	0.000	0.000	0.000	0.000
240	A	239	PHE	0	0.011	-0.003	10.373	-0.049	-0.049	0.000	0.000	0.000	0.000
241	A	240	LEU	0	-0.005	-0.018	12.777	-0.049	-0.049	0.000	0.000	0.000	0.000
242	A	241	SER	0	-0.015	-0.005	15.491	-0.027	-0.027	0.000	0.000	0.000	0.000
243	A	242	SER	0	-0.041	-0.019	10.754	-0.051	-0.051	0.000	0.000	0.000	0.000
244	A	243	PRO	0	0.000	-0.014	12.141	0.043	0.043	0.000	0.000	0.000	0.000
245	A	244	LEU	0	-0.018	-0.012	7.373	0.057	0.057	0.000	0.000	0.000	0.000
246	A	245	SER	0	-0.067	-0.026	11.576	0.055	0.055	0.000	0.000	0.000	0.000
247	A	246	SER	0	-0.003	-0.007	14.504	0.023	0.023	0.000	0.000	0.000	0.000
248	A	247	ALA	0	-0.014	0.003	16.132	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	ILE	0	-0.053	-0.019	16.952	0.014	0.014	0.000	0.000	0.000	0.000
250	A	249	ASN	0	0.089	0.031	19.684	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	250	GLY	0	0.035	0.025	23.153	0.008	0.008	0.000	0.000	0.000	0.000
252	A	251	SER	0	-0.051	-0.017	23.183	0.007	0.007	0.000	0.000	0.000	0.000
253	A	252	ALA	0	0.009	-0.012	25.257	-0.005	-0.005	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.005	0.003	19.469	0.007	0.007	0.000	0.000	0.000	0.000
255	A	254	ARG	1	0.888	0.946	23.450	-0.108	-0.108	0.000	0.000	0.000	0.000
256	A	255	ILE	0	-0.035	-0.015	19.349	0.018	0.018	0.000	0.000	0.000	0.000
257	A	256	ASP	-1	-0.706	-0.881	23.375	0.109	0.109	0.000	0.000	0.000	0.000
258	A	257	GLY	0	0.018	0.013	25.135	-0.006	-0.006	0.000	0.000	0.000	0.000
259	A	258	GLY	0	-0.012	-0.021	26.381	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	259	LEU	0	-0.027	0.009	28.672	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	260	VAL	0	0.047	0.018	30.751	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	261	ARG	1	0.942	0.982	31.693	-0.077	-0.077	0.000	0.000	0.000	0.000
263	A	262	SER	0	-0.007	-0.008	32.393	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	263	VAL	0	0.026	0.011	30.402	0.006	0.006	0.000	0.000	0.000	0.000
265	A	264	PHE	0	-0.031	-0.001	24.713	-0.001	-0.001	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:0:ALA)