FMO DATABASE

FMODB ID: G6KK1

Calculation Name: 3WOH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WOH

Chain ID: A

ChEMBL ID:

UniProt ID: K9M8L2

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	235
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2642430.408892
FMO2-HF: Nuclear repulsion	2555749.557123
FMO2-HF: Total energy	-86680.851769
FMO2-MP2: Total energy	-86930.08948

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:5:GLY)

Summations of interaction energy for fragment #1(A:5:GLY)

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.
-2.195	0.294	3.275	-2.199	-3.568	-0.003

Interaction energy analysis for fragmet #1(A:5:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.008

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	7	LEU	0	-0.033	-0.022	3.805	-0.958	0.752	-0.013	-0.887	-0.811	-0.001
4	A	8	SER	0	-0.047	-0.035	4.463	-0.280	-0.138	-0.001	-0.024	-0.118	0.000
5	A	9	GLY	0	0.030	0.028	5.692	-0.652	-0.652	0.000	0.000	0.000	0.000
6	A	10	LYS	1	0.832	0.912	7.817	-0.734	-0.734	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.017	0.019	9.872	0.186	0.186	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.001	-0.004	11.315	-0.098	-0.098	0.000	0.000	0.000	0.000
9	A	13	LEU	0	-0.016	-0.001	13.253	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	14	VAL	0	0.008	0.006	14.440	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.030	0.020	17.382	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.027	0.004	20.964	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.009	0.000	18.499	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	18	SER	0	0.007	0.000	18.646	0.003	0.003	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.899	0.917	21.282	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	20	GLY	0	0.056	0.039	20.849	0.003	0.003	0.000	0.000	0.000	0.000
17	A	21	LEU	0	0.049	0.011	19.013	0.000	0.000	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.067	0.040	17.433	0.001	0.001	0.000	0.000	0.000	0.000
19	A	23	ARG	1	0.891	0.935	16.414	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.006	0.003	14.663	0.013	0.013	0.000	0.000	0.000	0.000
21	A	25	MET	0	-0.037	-0.015	12.905	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	26	ALA	0	0.015	0.011	11.797	0.040	0.040	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.022	0.002	10.748	0.088	0.088	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.774	0.860	7.331	0.600	0.600	0.000	0.000	0.000	0.000
25	A	29	LEU	0	0.026	0.005	7.069	-0.090	-0.090	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.044	0.025	6.394	0.491	0.491	0.000	0.000	0.000	0.000
27	A	31	ARG	1	0.889	0.950	5.368	0.961	0.961	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.788	-0.855	2.901	-3.536	-2.550	0.119	-0.417	-0.688	-0.003
29	A	33	GLY	0	0.048	0.033	2.630	3.398	3.512	3.096	-1.465	-1.745	-0.001
30	A	34	ALA	0	-0.038	-0.010	3.600	-1.051	-1.514	0.074	0.594	-0.206	0.002
31	A	35	ALA	0	0.019	0.009	7.349	-0.172	-0.172	0.000	0.000	0.000	0.000
32	A	36	VAL	0	-0.034	-0.024	9.816	-0.157	-0.157	0.000	0.000	0.000	0.000
33	A	37	ALA	0	0.018	0.010	12.521	-0.062	-0.062	0.000	0.000	0.000	0.000
34	A	38	ILE	0	-0.037	-0.012	15.553	-0.034	-0.034	0.000	0.000	0.000	0.000
35	A	39	VAL	0	0.017	-0.001	17.897	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	40	TYR	0	-0.086	-0.082	21.333	-0.011	-0.011	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.083	0.046	24.100	0.002	0.002	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.036	-0.037	25.725	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.758	-0.832	26.743	0.067	0.067	0.000	0.000	0.000	0.000
40	A	44	ASP	-1	-0.750	-0.847	25.285	0.107	0.107	0.000	0.000	0.000	0.000
41	A	45	SER	0	-0.043	-0.033	24.215	0.010	0.010	0.000	0.000	0.000	0.000
42	A	46	SER	0	0.004	-0.018	22.523	0.003	0.003	0.000	0.000	0.000	0.000
43	A	47	ALA	0	-0.002	0.019	20.607	0.008	0.008	0.000	0.000	0.000	0.000
44	A	48	LYS	1	0.892	0.940	19.458	-0.163	-0.163	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.854	-0.882	19.525	0.065	0.065	0.000	0.000	0.000	0.000
46	A	50	THR	0	-0.004	-0.020	15.634	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	51	GLN	0	-0.057	-0.045	15.156	0.012	0.012	0.000	0.000	0.000	0.000
48	A	52	GLY	0	0.048	0.026	14.759	0.031	0.031	0.000	0.000	0.000	0.000
49	A	53	GLU	-1	-0.866	-0.904	14.101	0.030	0.030	0.000	0.000	0.000	0.000
50	A	54	ILE	0	-0.019	-0.014	9.748	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.807	-0.872	10.545	0.314	0.314	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.805	0.888	12.461	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	57	LEU	0	-0.084	-0.041	7.914	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	58	GLY	0	0.002	0.004	8.409	-0.074	-0.074	0.000	0.000	0.000	0.000
55	A	59	GLY	0	0.006	0.013	6.973	0.171	0.171	0.000	0.000	0.000	0.000
56	A	60	THR	0	-0.003	-0.012	7.906	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	61	ALA	0	0.033	0.010	10.266	0.067	0.067	0.000	0.000	0.000	0.000
58	A	62	ARG	1	0.813	0.901	13.175	-0.375	-0.375	0.000	0.000	0.000	0.000
59	A	63	SER	0	0.005	-0.004	16.945	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	TYR	0	-0.073	-0.075	18.317	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	ARG	1	0.871	0.929	23.004	-0.093	-0.093	0.000	0.000	0.000	0.000
62	A	66	CYS	0	-0.080	-0.049	25.778	0.001	0.001	0.000	0.000	0.000	0.000
63	A	67	ASP	-1	-0.771	-0.864	27.411	0.064	0.064	0.000	0.000	0.000	0.000
64	A	68	VAL	0	-0.044	-0.021	25.901	0.007	0.007	0.000	0.000	0.000	0.000
65	A	69	SER	0	-0.022	-0.024	28.957	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	70	ASP	-1	-0.831	-0.907	32.334	0.071	0.071	0.000	0.000	0.000	0.000
67	A	71	ALA	0	0.021	0.016	32.148	0.004	0.004	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.805	-0.880	31.229	0.089	0.089	0.000	0.000	0.000	0.000
69	A	73	GLN	0	-0.049	-0.028	29.988	0.011	0.011	0.000	0.000	0.000	0.000
70	A	74	VAL	0	0.076	0.038	26.268	0.011	0.011	0.000	0.000	0.000	0.000
71	A	75	THR	0	-0.030	-0.053	26.458	0.015	0.015	0.000	0.000	0.000	0.000
72	A	76	ARG	1	0.864	0.939	27.225	-0.085	-0.085	0.000	0.000	0.000	0.000
73	A	77	CYS	0	0.012	0.024	23.392	0.013	0.013	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.060	0.024	22.156	0.019	0.019	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.914	0.959	22.318	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	80	ALA	0	0.011	0.021	23.836	0.006	0.006	0.000	0.000	0.000	0.000
77	A	81	VAL	0	0.018	0.011	17.586	0.016	0.016	0.000	0.000	0.000	0.000
78	A	82	THR	0	-0.066	-0.053	18.866	0.035	0.035	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.056	-0.018	20.638	0.007	0.007	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.851	-0.890	18.511	0.264	0.264	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.073	-0.034	13.660	0.040	0.040	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.041	0.026	15.413	0.053	0.053	0.000	0.000	0.000	0.000
83	A	87	PRO	0	-0.051	-0.033	17.441	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	88	VAL	0	0.046	0.017	15.970	0.027	0.027	0.000	0.000	0.000	0.000
85	A	89	ASP	-1	-0.849	-0.905	13.046	0.412	0.412	0.000	0.000	0.000	0.000
86	A	90	ILE	0	-0.003	0.004	10.280	-0.059	-0.059	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.023	-0.007	14.632	0.026	0.026	0.000	0.000	0.000	0.000
88	A	92	VAL	0	0.016	0.010	14.614	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	93	ASN	0	-0.018	-0.024	17.758	0.016	0.016	0.000	0.000	0.000	0.000
90	A	94	ASN	0	0.009	-0.019	19.731	-0.029	-0.029	0.000	0.000	0.000	0.000
91	A	95	ALA	0	-0.053	-0.006	21.731	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	96	GLY	0	0.046	0.006	24.784	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	97	ILE	0	-0.052	-0.014	27.989	0.001	0.001	0.000	0.000	0.000	0.000
94	A	98	ILE	0	0.036	0.019	29.237	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	99	ARG	1	0.819	0.888	33.018	-0.024	-0.024	0.000	0.000	0.000	0.000
96	A	100	ASP	-1	-0.857	-0.905	35.963	0.005	0.005	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.035	0.009	38.476	0.001	0.001	0.000	0.000	0.000	0.000
98	A	102	LEU	0	0.010	0.001	42.242	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	103	ALA	0	0.032	0.004	44.340	0.001	0.001	0.000	0.000	0.000	0.000
100	A	104	ALA	0	-0.018	0.002	45.266	0.001	0.001	0.000	0.000	0.000	0.000
101	A	105	SER	0	-0.083	-0.051	45.717	0.000	0.000	0.000	0.000	0.000	0.000
102	A	106	ILE	0	-0.044	-0.009	40.703	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	LYS	1	0.896	0.934	43.324	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	108	ASP	-1	-0.857	-0.930	42.683	0.020	0.020	0.000	0.000	0.000	0.000
105	A	109	GLU	-1	-0.806	-0.896	41.383	0.023	0.023	0.000	0.000	0.000	0.000
106	A	110	ASP	-1	-0.811	-0.906	38.879	0.021	0.021	0.000	0.000	0.000	0.000
107	A	111	TYR	0	0.010	0.008	37.896	0.000	0.000	0.000	0.000	0.000	0.000
108	A	112	ASP	-1	-0.805	-0.899	37.663	0.034	0.034	0.000	0.000	0.000	0.000
109	A	113	ALA	0	-0.026	0.010	35.616	0.004	0.004	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.030	0.013	33.367	0.004	0.004	0.000	0.000	0.000	0.000
111	A	115	MET	0	0.049	0.035	32.715	0.003	0.003	0.000	0.000	0.000	0.000
112	A	116	ASN	0	-0.059	-0.072	33.091	0.007	0.007	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.017	-0.036	29.380	0.004	0.004	0.000	0.000	0.000	0.000
114	A	118	ASN	0	-0.068	-0.049	28.249	0.004	0.004	0.000	0.000	0.000	0.000
115	A	119	LEU	0	-0.012	0.009	28.341	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.857	0.932	29.563	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	121	GLY	0	0.086	0.037	27.867	0.005	0.005	0.000	0.000	0.000	0.000
118	A	122	ALA	0	-0.001	0.006	25.309	0.010	0.010	0.000	0.000	0.000	0.000
119	A	123	PHE	0	0.020	-0.001	26.285	0.006	0.006	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.043	-0.006	28.648	0.004	0.004	0.000	0.000	0.000	0.000
121	A	125	PHE	0	0.044	-0.003	22.698	0.008	0.008	0.000	0.000	0.000	0.000
122	A	126	ILE	0	0.011	0.015	23.600	0.014	0.014	0.000	0.000	0.000	0.000
123	A	127	LYS	1	0.862	0.914	25.118	-0.075	-0.075	0.000	0.000	0.000	0.000
124	A	128	ALA	0	-0.058	-0.026	25.579	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	CYS	0	-0.034	-0.009	21.477	0.017	0.017	0.000	0.000	0.000	0.000
126	A	130	TYR	0	-0.062	-0.050	23.400	0.010	0.010	0.000	0.000	0.000	0.000
127	A	131	PHE	0	0.034	0.000	25.303	0.000	0.000	0.000	0.000	0.000	0.000
128	A	132	GLY	0	-0.026	-0.002	22.704	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	PHE	0	0.057	0.020	17.912	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.035	0.025	21.917	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.906	0.958	24.314	-0.137	-0.137	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.776	0.862	15.840	-0.335	-0.335	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.870	0.952	20.474	-0.081	-0.081	0.000	0.000	0.000	0.000
134	A	138	SER	0	0.051	0.029	16.536	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	139	GLY	0	0.059	0.022	16.578	0.020	0.020	0.000	0.000	0.000	0.000
136	A	140	SER	0	-0.081	-0.050	15.368	-0.040	-0.040	0.000	0.000	0.000	0.000
137	A	141	ILE	0	0.014	0.012	16.893	0.036	0.036	0.000	0.000	0.000	0.000
138	A	142	ILE	0	0.003	-0.004	15.087	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	143	ASN	0	0.012	-0.012	18.912	0.023	0.023	0.000	0.000	0.000	0.000
140	A	144	ILE	0	0.005	0.005	18.617	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	145	SER	0	-0.014	-0.032	22.656	0.003	0.003	0.000	0.000	0.000	0.000
142	A	146	SER	0	0.014	0.023	26.095	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	147	VAL	0	0.067	0.021	27.388	0.002	0.002	0.000	0.000	0.000	0.000
144	A	148	SER	0	0.003	0.005	29.607	0.002	0.002	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.013	-0.013	30.868	0.002	0.002	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.079	-0.035	28.609	0.001	0.001	0.000	0.000	0.000	0.000
147	A	151	PHE	0	-0.023	-0.019	31.839	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	152	GLY	0	0.016	0.030	34.731	0.001	0.001	0.000	0.000	0.000	0.000
149	A	153	SER	0	-0.001	-0.048	34.955	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	154	ALA	0	-0.011	-0.003	37.480	0.003	0.003	0.000	0.000	0.000	0.000
151	A	155	GLY	0	-0.001	0.004	39.546	0.000	0.000	0.000	0.000	0.000	0.000
152	A	156	GLN	0	0.047	0.026	33.328	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	157	ALA	0	0.004	0.004	36.659	0.002	0.002	0.000	0.000	0.000	0.000
154	A	158	ASN	0	0.010	0.024	37.509	0.001	0.001	0.000	0.000	0.000	0.000
155	A	159	TYR	0	0.060	0.021	28.447	0.003	0.003	0.000	0.000	0.000	0.000
156	A	160	ALA	0	0.022	0.010	32.838	0.001	0.001	0.000	0.000	0.000	0.000
157	A	161	SER	0	-0.008	-0.019	33.914	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	162	ALA	0	0.014	0.006	32.377	0.001	0.001	0.000	0.000	0.000	0.000
159	A	163	LYS	1	0.836	0.933	25.851	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	164	ALA	0	0.042	0.029	29.971	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.004	-0.005	32.245	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.024	-0.003	25.180	0.003	0.003	0.000	0.000	0.000	0.000
163	A	167	ILE	0	0.008	0.019	27.848	0.002	0.002	0.000	0.000	0.000	0.000
164	A	168	GLY	0	0.006	0.005	29.145	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	LEU	0	-0.004	0.007	27.596	0.000	0.000	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.012	-0.030	24.259	0.005	0.005	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.903	0.954	26.813	0.009	0.009	0.000	0.000	0.000	0.000
168	A	172	SER	0	-0.053	-0.027	29.258	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.034	0.003	25.133	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	ALA	0	-0.023	0.007	25.369	0.003	0.003	0.000	0.000	0.000	0.000
171	A	175	LYS	1	0.932	0.960	26.358	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	176	GLU	-1	-0.869	-0.906	29.222	0.048	0.048	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.007	-0.004	24.355	0.005	0.005	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.035	0.031	25.458	0.003	0.003	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.935	-0.969	25.948	0.018	0.018	0.000	0.000	0.000	0.000
176	A	180	ARG	1	0.772	0.877	25.683	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.044	-0.028	19.187	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	VAL	0	-0.027	0.003	20.387	0.014	0.014	0.000	0.000	0.000	0.000
179	A	183	ARG	1	0.815	0.918	14.205	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	184	CYS	0	-0.038	-0.004	20.447	0.022	0.022	0.000	0.000	0.000	0.000
181	A	185	ASN	0	0.006	-0.013	19.170	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.003	0.000	21.772	0.014	0.014	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.000	0.009	18.062	-0.013	-0.013	0.000	0.000	0.000	0.000
184	A	188	ALA	0	0.048	0.008	21.518	0.011	0.011	0.000	0.000	0.000	0.000
185	A	189	PRO	0	-0.011	-0.005	21.967	-0.009	-0.009	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.043	0.022	24.345	0.006	0.006	0.000	0.000	0.000	0.000
187	A	191	LEU	0	-0.024	-0.007	27.232	0.005	0.005	0.000	0.000	0.000	0.000
188	A	192	ILE	0	-0.054	-0.013	22.230	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.010	0.026	24.505	0.007	0.007	0.000	0.000	0.000	0.000
190	A	194	THR	0	-0.061	-0.076	22.892	-0.012	-0.012	0.000	0.000	0.000	0.000
191	A	195	ASP	-1	-0.897	-0.920	24.893	0.006	0.006	0.000	0.000	0.000	0.000
192	A	206	ARG	1	0.876	0.912	35.119	0.026	0.026	0.000	0.000	0.000	0.000
193	A	207	LEU	0	-0.018	-0.029	30.670	0.000	0.000	0.000	0.000	0.000	0.000
194	A	208	ASP	-1	-0.821	-0.878	34.160	-0.033	-0.033	0.000	0.000	0.000	0.000
195	A	209	PRO	0	0.002	0.008	34.444	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	210	VAL	0	-0.005	0.002	29.413	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	211	PRO	0	0.028	0.021	31.356	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	212	MET	0	-0.046	-0.016	24.780	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	213	ARG	1	0.915	0.959	30.021	0.051	0.051	0.000	0.000	0.000	0.000
200	A	214	ARG	1	0.757	0.848	22.040	0.107	0.107	0.000	0.000	0.000	0.000
201	A	215	PHE	0	0.054	0.024	26.545	0.001	0.001	0.000	0.000	0.000	0.000
202	A	216	GLY	0	0.014	0.006	23.317	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	217	ARG	1	0.837	0.875	17.378	0.160	0.160	0.000	0.000	0.000	0.000
204	A	218	PRO	0	0.015	-0.003	17.946	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	219	ASP	-1	-0.792	-0.884	14.198	-0.156	-0.156	0.000	0.000	0.000	0.000
206	A	220	GLU	-1	-0.755	-0.829	14.603	-0.154	-0.154	0.000	0.000	0.000	0.000
207	A	221	VAL	0	0.018	0.006	16.755	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.005	-0.001	12.952	0.005	0.005	0.000	0.000	0.000	0.000
209	A	223	GLY	0	0.004	0.001	11.828	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	224	LEU	0	0.002	0.012	12.722	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	225	VAL	0	0.000	-0.013	13.362	0.010	0.010	0.000	0.000	0.000	0.000
212	A	226	ALA	0	0.009	0.007	8.844	0.049	0.049	0.000	0.000	0.000	0.000
213	A	227	PHE	0	0.001	0.008	10.646	0.012	0.012	0.000	0.000	0.000	0.000
214	A	228	LEU	0	0.000	0.005	12.551	0.017	0.017	0.000	0.000	0.000	0.000
215	A	229	ALA	0	-0.008	0.018	11.096	0.032	0.032	0.000	0.000	0.000	0.000
216	A	230	GLY	0	0.027	0.012	10.158	0.052	0.052	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.831	-0.905	10.793	0.035	0.035	0.000	0.000	0.000	0.000
218	A	232	GLU	-1	-0.908	-0.947	11.103	-0.485	-0.485	0.000	0.000	0.000	0.000
219	A	233	SER	0	-0.034	-0.019	13.882	0.040	0.040	0.000	0.000	0.000	0.000
220	A	234	SER	0	-0.018	-0.019	16.228	0.042	0.042	0.000	0.000	0.000	0.000
221	A	235	TYR	0	-0.014	-0.004	17.663	0.021	0.021	0.000	0.000	0.000	0.000
222	A	236	ILE	0	-0.026	-0.005	18.517	0.000	0.000	0.000	0.000	0.000	0.000
223	A	237	THR	0	0.054	0.030	20.383	0.016	0.016	0.000	0.000	0.000	0.000
224	A	238	GLY	0	0.011	-0.001	23.060	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	239	GLN	0	-0.018	-0.010	23.023	0.004	0.004	0.000	0.000	0.000	0.000
226	A	240	VAL	0	-0.019	-0.021	24.049	0.009	0.009	0.000	0.000	0.000	0.000
227	A	241	VAL	0	-0.004	0.007	20.859	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	242	CYS	0	0.003	0.007	22.535	0.006	0.006	0.000	0.000	0.000	0.000
229	A	243	VAL	0	-0.012	-0.008	19.510	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	244	ASP	-1	-0.774	-0.904	22.796	-0.054	-0.054	0.000	0.000	0.000	0.000
231	A	245	GLY	0	0.040	0.012	25.408	0.004	0.004	0.000	0.000	0.000	0.000
232	A	246	GLY	0	-0.001	-0.015	27.129	0.000	0.000	0.000	0.000	0.000	0.000
233	A	247	MET	0	-0.062	-0.033	29.303	0.003	0.003	0.000	0.000	0.000	0.000
234	A	248	ALA	0	-0.013	-0.003	29.586	0.005	0.005	0.000	0.000	0.000	0.000
235	A	249	MET	0	-0.047	0.001	30.485	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:GLY)