FMO DATABASE

FMODB ID: K9833

Calculation Name: 1VHK-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 1VHK

Chain ID: A

ChEMBL ID:
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UniProt ID: P54461

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2852887.761107
FMO2-HF: Nuclear repulsion	2759214.630101
FMO2-HF: Total energy	-93673.131005
FMO2-MP2: Total energy	-93943.940002

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:2:GLN)

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

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.
-12.916	-4.814	4.333	-4.732	-7.704	0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.016 / 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	TYR	0	-0.008	-0.032	3.126	-3.047	0.248	0.116	-1.553	-1.858	-0.006
4	A	5	PHE	0	-0.004	-0.005	6.353	0.325	0.325	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.020	-0.013	9.306	-0.120	-0.120	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.917	-0.948	12.267	-0.028	-0.028	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.037	-0.018	15.688	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	THR	0	-0.005	-0.009	16.942	0.036	0.036	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.847	0.911	16.921	-0.414	-0.414	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.013	-0.014	17.893	-0.035	-0.035	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.011	0.017	20.085	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.020	-0.006	13.935	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.880	-0.939	17.953	0.295	0.295	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-1.014	-0.979	19.891	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.017	-0.005	21.040	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.008	-0.015	20.225	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.039	-0.008	16.795	0.006	0.006	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.014	0.002	10.820	0.024	0.024	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.021	-0.026	14.557	-0.072	-0.072	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.029	0.021	8.913	0.053	0.053	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.037	-0.038	12.940	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.029	0.016	13.994	0.006	0.006	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.924	-0.964	11.137	-0.441	-0.441	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.750	-0.880	8.080	-0.748	-0.748	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.005	0.033	8.423	-0.315	-0.315	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.022	0.035	10.207	-0.162	-0.162	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.028	0.017	3.814	-0.694	-0.623	-0.001	-0.015	-0.056	0.000
28	A	29	ILE	0	0.066	0.029	5.712	-0.211	-0.211	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.023	-0.009	7.325	0.009	0.009	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.088	-0.056	10.841	0.070	0.070	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.070	-0.039	8.464	0.057	0.057	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.013	-0.003	3.700	0.316	0.490	0.000	-0.023	-0.150	0.000
33	A	34	ARG	1	0.866	0.943	7.525	0.870	0.870	0.000	0.000	0.000	0.000
34	A	35	MET	0	-0.024	0.011	4.178	-0.438	-0.298	-0.001	-0.017	-0.122	0.000
35	A	36	ASN	0	-0.096	-0.059	9.302	0.370	0.370	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.961	-0.982	10.949	-0.641	-0.641	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.029	0.010	12.153	0.021	0.021	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.862	-0.918	7.150	-1.673	-1.673	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.070	-0.051	5.971	0.748	0.748	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.048	-0.023	2.967	-2.717	-1.640	0.141	-0.356	-0.863	-0.001
41	A	42	ILE	0	-0.015	-0.003	2.270	0.436	2.391	0.957	-0.978	-1.934	0.002
42	A	43	CYS	0	-0.039	-0.003	4.451	-1.513	-1.580	-0.001	-0.015	0.083	0.000
43	A	44	CYS	0	-0.001	0.016	7.879	0.561	0.561	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.033	-0.044	10.611	-0.135	-0.135	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.048	0.008	14.181	0.032	0.032	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.876	-0.907	16.881	0.246	0.246	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.016	0.017	15.054	0.034	0.034	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.038	-0.011	14.494	0.147	0.147	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.690	-0.788	8.329	2.480	2.480	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.012	-0.014	9.361	0.078	0.078	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.864	0.923	6.520	-2.765	-2.765	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.077	-0.031	7.022	-0.340	-0.340	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.835	-0.907	7.691	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.013	-0.017	6.778	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.040	0.033	10.801	0.116	0.116	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.020	-0.029	14.062	0.015	0.015	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.056	0.043	11.205	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.024	0.015	14.183	0.051	0.051	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.828	0.909	14.922	0.659	0.659	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.888	-0.968	15.983	-0.468	-0.468	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.901	0.964	15.470	0.419	0.419	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.015	0.021	9.905	-0.019	-0.019	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.055	-0.033	13.284	0.082	0.082	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.035	-0.008	10.505	-0.191	-0.191	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.086	0.052	12.655	0.082	0.082	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.013	0.001	11.910	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.017	-0.007	9.688	0.030	0.030	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.869	-0.938	10.845	2.023	2.023	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.015	0.004	11.542	0.114	0.114	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.002	-0.024	8.740	-0.211	-0.211	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.101	-0.043	12.205	-0.106	-0.106	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.846	-0.899	10.678	1.705	1.705	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.078	-0.049	13.384	-0.091	-0.091	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.795	0.859	8.955	-2.158	-2.158	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.785	-0.851	14.879	0.579	0.579	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.034	0.026	17.580	-0.022	-0.022	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.073	-0.033	20.581	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.010	-0.008	23.726	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.911	0.963	21.801	-0.278	-0.278	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.032	0.027	22.934	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.003	-0.003	23.915	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.003	-0.001	23.702	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.042	0.023	26.472	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	85	SER	0	0.003	-0.012	27.543	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.030	0.019	29.752	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.024	-0.022	29.360	0.001	0.001	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.008	0.024	28.032	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.868	0.922	30.722	-0.032	-0.032	0.000	0.000	0.000	0.000
89	A	90	GLY	0	-0.037	-0.020	29.375	0.005	0.005	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.777	-0.881	23.910	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.770	0.858	24.157	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.042	0.016	24.146	0.016	0.016	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.777	-0.859	20.039	0.006	0.006	0.000	0.000	0.000	0.000
94	A	95	TRP	0	0.016	0.006	19.712	0.033	0.033	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.021	0.002	20.259	0.028	0.028	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.013	-0.003	17.957	0.025	0.025	0.000	0.000	0.000	0.000
97	A	98	GLN	0	0.019	0.026	13.418	0.009	0.009	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.802	0.878	15.186	-0.231	-0.231	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.039	0.024	17.321	0.047	0.047	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.042	-0.027	13.520	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.812	-0.882	12.412	0.453	0.453	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.073	-0.047	14.358	0.048	0.048	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.082	0.038	16.579	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.070	-0.032	17.926	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.042	-0.039	19.116	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.006	-0.007	21.216	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.011	0.005	18.997	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.008	-0.025	24.367	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.012	0.022	26.311	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.014	0.007	29.098	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.024	-0.019	32.861	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.041	0.005	35.639	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.011	0.013	37.595	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.897	0.948	39.493	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.074	-0.047	34.448	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.022	-0.019	35.758	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.012	0.033	32.210	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	128	LYS	1	0.884	0.913	23.962	0.022	0.022	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.867	0.915	22.750	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.900	-0.941	20.999	-0.070	-0.070	0.000	0.000	0.000	0.000
121	A	131	ARG	1	0.819	0.880	18.284	0.043	0.043	0.000	0.000	0.000	0.000
122	A	132	TRP	0	-0.008	-0.017	17.944	0.013	0.013	0.000	0.000	0.000	0.000
123	A	133	THR	0	0.031	0.008	17.153	0.037	0.037	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.992	1.010	12.745	0.185	0.185	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.071	-0.044	13.422	0.028	0.028	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.014	0.003	14.067	0.060	0.060	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.874	0.927	9.633	0.455	0.455	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.860	-0.917	8.630	0.561	0.561	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.014	-0.001	9.345	0.241	0.241	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.005	0.017	10.410	0.152	0.152	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.913	-0.967	5.897	0.175	0.175	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.051	-0.035	5.646	0.872	0.872	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.092	-0.073	6.843	0.057	0.057	0.000	0.000	0.000	0.000
134	A	144	TYR	0	-0.063	-0.037	2.189	-8.756	-7.299	3.122	-1.775	-2.804	0.013
135	A	145	ARG	1	0.822	0.913	8.452	-0.614	-0.614	0.000	0.000	0.000	0.000
136	A	146	ASN	0	-0.069	-0.062	10.831	0.132	0.132	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.841	-0.917	13.416	0.224	0.224	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.035	0.029	12.615	0.053	0.053	0.000	0.000	0.000	0.000
139	A	149	PRO	0	-0.006	0.009	15.284	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	150	ARG	1	0.956	0.976	18.370	-0.136	-0.136	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.048	0.027	19.901	0.012	0.012	0.000	0.000	0.000	0.000
142	A	152	MET	0	-0.045	-0.008	22.582	-0.021	-0.021	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.835	-0.915	26.252	0.012	0.012	0.000	0.000	0.000	0.000
144	A	154	VAL	0	-0.024	-0.008	28.628	0.009	0.009	0.000	0.000	0.000	0.000
145	A	155	HIS	0	-0.036	-0.037	30.699	0.000	0.000	0.000	0.000	0.000	0.000
146	A	156	SER	0	0.002	-0.005	33.568	0.000	0.000	0.000	0.000	0.000	0.000
147	A	157	PHE	0	0.047	0.004	36.839	0.004	0.004	0.000	0.000	0.000	0.000
148	A	158	GLN	0	-0.016	-0.028	38.596	0.003	0.003	0.000	0.000	0.000	0.000
149	A	159	GLN	0	0.088	0.054	35.889	0.002	0.002	0.000	0.000	0.000	0.000
150	A	160	LEU	0	-0.004	0.008	32.997	0.004	0.004	0.000	0.000	0.000	0.000
151	A	161	LEU	0	0.002	-0.001	36.042	0.006	0.006	0.000	0.000	0.000	0.000
152	A	162	GLN	0	-0.003	0.022	38.727	0.001	0.001	0.000	0.000	0.000	0.000
153	A	163	ARG	1	0.838	0.918	31.502	-0.087	-0.087	0.000	0.000	0.000	0.000
154	A	164	MET	0	-0.054	-0.031	35.342	0.005	0.005	0.000	0.000	0.000	0.000
155	A	165	GLN	0	0.018	0.018	36.490	0.004	0.004	0.000	0.000	0.000	0.000
156	A	166	ASP	-1	-0.881	-0.923	33.344	0.097	0.097	0.000	0.000	0.000	0.000
157	A	167	PHE	0	-0.069	-0.044	29.386	0.009	0.009	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.785	-0.839	32.421	0.164	0.164	0.000	0.000	0.000	0.000
159	A	169	LYS	1	0.881	0.917	33.418	-0.143	-0.143	0.000	0.000	0.000	0.000
160	A	170	CYS	0	0.005	0.014	33.321	0.003	0.003	0.000	0.000	0.000	0.000
161	A	171	VAL	0	-0.004	0.003	32.122	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	172	VAL	0	0.017	0.001	33.898	0.000	0.000	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.023	-0.004	32.488	0.000	0.000	0.000	0.000	0.000	0.000
164	A	174	TYR	0	-0.016	-0.026	34.634	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.942	-0.959	37.997	0.104	0.104	0.000	0.000	0.000	0.000
166	A	184	SER	0	0.020	-0.009	38.503	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	ALA	0	0.053	0.019	38.672	0.006	0.006	0.000	0.000	0.000	0.000
168	A	186	PHE	0	0.037	0.031	28.921	0.006	0.006	0.000	0.000	0.000	0.000
169	A	187	SER	0	0.036	0.011	33.293	0.007	0.007	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.024	0.033	34.376	0.010	0.010	0.000	0.000	0.000	0.000
171	A	189	ILE	0	0.023	0.010	32.566	0.005	0.005	0.000	0.000	0.000	0.000
172	A	190	VAL	0	0.008	0.013	29.047	0.009	0.009	0.000	0.000	0.000	0.000
173	A	191	SER	0	-0.091	-0.077	31.342	0.012	0.012	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.083	-0.037	33.069	0.000	0.000	0.000	0.000	0.000	0.000
175	A	193	LEU	0	-0.003	0.009	30.498	-0.009	-0.009	0.000	0.000	0.000	0.000
176	A	194	PRO	0	0.012	0.001	31.293	0.017	0.017	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.957	0.983	22.689	-0.420	-0.420	0.000	0.000	0.000	0.000
178	A	196	GLY	0	0.004	0.002	26.632	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	197	SER	0	-0.054	-0.022	27.641	-0.015	-0.015	0.000	0.000	0.000	0.000
180	A	198	SER	0	-0.037	-0.046	28.139	0.012	0.012	0.000	0.000	0.000	0.000
181	A	199	LEU	0	-0.026	-0.015	28.320	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	200	LEU	0	0.005	0.016	28.490	0.008	0.008	0.000	0.000	0.000	0.000
183	A	201	ILE	0	0.016	0.010	27.498	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	202	VAL	0	-0.006	0.005	30.038	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	203	PHE	0	0.030	0.004	28.053	0.000	0.000	0.000	0.000	0.000	0.000
186	A	204	GLY	0	0.017	-0.005	32.430	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	205	PRO	0	0.004	0.007	33.122	0.005	0.005	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.791	-0.909	32.134	0.043	0.043	0.000	0.000	0.000	0.000
189	A	207	GLY	0	-0.018	0.004	35.313	0.000	0.000	0.000	0.000	0.000	0.000
190	A	208	GLY	0	0.011	0.013	37.006	0.001	0.001	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.003	-0.015	36.140	-0.005	-0.005	0.000	0.000	0.000	0.000
192	A	210	THR	0	-0.046	-0.030	39.211	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.896	-0.950	42.962	0.049	0.049	0.000	0.000	0.000	0.000
194	A	212	ALA	0	0.048	0.022	45.691	0.002	0.002	0.000	0.000	0.000	0.000
195	A	213	GLU	-1	-0.819	-0.928	40.161	0.053	0.053	0.000	0.000	0.000	0.000
196	A	214	VAL	0	-0.015	-0.007	40.694	0.004	0.004	0.000	0.000	0.000	0.000
197	A	215	GLU	-1	-0.890	-0.929	42.455	0.053	0.053	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.792	0.864	42.955	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	217	LEU	0	-0.007	-0.006	37.362	0.003	0.003	0.000	0.000	0.000	0.000
200	A	218	THR	0	-0.029	-0.020	40.984	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	GLU	-1	-0.898	-0.912	43.039	0.056	0.056	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.072	-0.039	40.712	0.000	0.000	0.000	0.000	0.000	0.000
203	A	221	ASP	-1	-0.901	-0.940	40.543	0.094	0.094	0.000	0.000	0.000	0.000
204	A	222	GLY	0	-0.044	-0.016	38.226	0.008	0.008	0.000	0.000	0.000	0.000
205	A	223	VAL	0	0.004	-0.015	38.077	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	224	THR	0	0.003	0.001	37.837	0.005	0.005	0.000	0.000	0.000	0.000
207	A	225	CYS	0	-0.111	-0.047	35.527	0.004	0.004	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.106	0.071	36.427	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.076	-0.051	30.375	0.010	0.010	0.000	0.000	0.000	0.000
210	A	228	GLY	0	-0.002	0.002	32.963	0.005	0.005	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.033	0.010	35.285	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	230	ARG	1	0.917	0.966	32.369	-0.136	-0.136	0.000	0.000	0.000	0.000
213	A	231	ILE	0	0.063	0.028	35.206	0.005	0.005	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.009	-0.007	29.428	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	233	ARG	1	0.949	0.984	29.776	-0.063	-0.063	0.000	0.000	0.000	0.000
216	A	234	THR	0	0.002	-0.001	29.842	0.007	0.007	0.000	0.000	0.000	0.000
217	A	235	GLU	-1	-0.785	-0.884	25.276	0.079	0.079	0.000	0.000	0.000	0.000
218	A	236	THR	0	-0.023	-0.018	25.140	0.011	0.011	0.000	0.000	0.000	0.000
219	A	237	ALA	0	0.005	-0.002	26.541	0.018	0.018	0.000	0.000	0.000	0.000
220	A	238	PRO	0	0.054	0.015	24.651	0.011	0.011	0.000	0.000	0.000	0.000
221	A	239	LEU	0	0.022	0.025	21.244	0.021	0.021	0.000	0.000	0.000	0.000
222	A	240	TYR	0	0.000	0.017	23.622	0.026	0.026	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.003	0.002	26.195	0.014	0.014	0.000	0.000	0.000	0.000
224	A	242	LEU	0	0.008	0.005	21.009	0.000	0.000	0.000	0.000	0.000	0.000
225	A	243	SER	0	0.009	-0.007	22.118	0.035	0.035	0.000	0.000	0.000	0.000
226	A	244	ALA	0	-0.046	-0.025	23.081	0.015	0.015	0.000	0.000	0.000	0.000
227	A	245	ILE	0	0.010	-0.003	24.482	0.003	0.003	0.000	0.000	0.000	0.000
228	A	246	SER	0	0.011	0.006	20.506	0.002	0.002	0.000	0.000	0.000	0.000
229	A	247	TYR	0	0.001	-0.001	22.886	0.002	0.002	0.000	0.000	0.000	0.000
230	A	248	GLN	0	0.029	-0.001	25.036	0.000	0.000	0.000	0.000	0.000	0.000
231	A	249	THR	0	-0.087	-0.075	24.792	0.001	0.001	0.000	0.000	0.000	0.000
232	A	250	GLU	-1	-0.816	-0.886	19.397	0.599	0.599	0.000	0.000	0.000	0.000
233	A	251	LEU	0	-0.054	-0.016	20.485	0.017	0.017	0.000	0.000	0.000	0.000
234	A	252	LEU	0	-0.115	-0.037	24.082	-0.018	-0.018	0.000	0.000	0.000	0.000
235	A	253	ARG	1	0.878	0.961	25.294	-0.279	-0.279	0.000	0.000	0.000	0.000

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