FMO DATABASE

FMODB ID: 4963N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2857348.163906
FMO2-HF: Nuclear repulsion	2763673.650362
FMO2-HF: Total energy	-93674.513544
FMO2-MP2: Total energy	-93945.2552

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.
-14.138	-7.408	7.415	-5.481	-8.664	0.016

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 : 0.023 / 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	4	TYR	0	-0.016	-0.032	3.067	-3.171	-0.318	0.112	-1.285	-1.680	-0.006
4	A	5	PHE	0	0.003	-0.003	6.453	0.368	0.368	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.037	-0.025	9.427	-0.234	-0.234	0.000	0.000	0.000	0.000
6	A	7	GLU	-1	-0.924	-0.951	12.564	0.126	0.126	0.000	0.000	0.000	0.000
7	A	8	LEU	0	-0.044	-0.032	15.909	-0.027	-0.027	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.003	-0.004	17.000	0.062	0.062	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.849	0.919	17.071	-0.500	-0.500	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.001	-0.021	18.086	-0.036	-0.036	0.000	0.000	0.000	0.000
11	A	12	GLN	0	0.017	0.021	20.083	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	ILE	0	-0.044	-0.016	13.655	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.872	-0.938	17.537	0.340	0.340	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.994	-0.975	19.744	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.016	-0.009	20.913	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	17	PRO	0	-0.039	-0.029	19.912	0.014	0.014	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.028	-0.001	16.760	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	PHE	0	0.056	0.023	10.729	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	SER	0	-0.057	-0.038	14.272	-0.073	-0.073	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.042	0.030	9.199	0.061	0.061	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.025	-0.037	13.083	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.034	0.022	14.160	0.068	0.068	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.834	-0.898	10.315	-0.356	-0.356	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.776	-0.893	8.270	-0.686	-0.686	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.004	0.022	8.272	-0.352	-0.352	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.023	0.020	10.684	-0.112	-0.112	0.000	0.000	0.000	0.000
27	A	28	HIS	0	0.029	0.018	3.800	-0.795	-0.715	0.000	-0.015	-0.064	0.000
28	A	29	ILE	0	0.074	0.032	5.510	-0.144	-0.144	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.009	0.007	7.052	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	31	ASN	0	-0.090	-0.059	10.660	0.125	0.125	0.000	0.000	0.000	0.000
31	A	32	VAL	0	-0.086	-0.040	8.520	0.128	0.128	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.022	-0.017	3.375	0.223	0.487	0.005	-0.055	-0.214	0.000
33	A	34	ARG	1	0.826	0.933	7.424	0.940	0.940	0.000	0.000	0.000	0.000
34	A	35	MET	0	0.021	0.026	3.815	-0.451	-0.211	0.003	-0.046	-0.197	0.000
35	A	36	ASN	0	-0.101	-0.060	8.793	0.469	0.469	0.000	0.000	0.000	0.000
36	A	37	GLU	-1	-0.971	-0.991	10.705	-0.786	-0.786	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.035	0.014	12.162	-0.026	-0.026	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.833	-0.897	7.041	-2.174	-2.174	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.074	-0.062	5.896	0.782	0.782	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.036	-0.022	2.909	-3.000	-1.905	0.195	-0.381	-0.909	-0.001
41	A	42	ILE	0	-0.031	-0.011	2.248	0.235	2.394	1.257	-1.117	-2.299	0.004
42	A	43	CYS	0	-0.026	-0.003	4.478	-1.499	-1.563	-0.001	-0.013	0.078	0.000
43	A	44	CYS	0	0.000	0.002	7.931	0.542	0.542	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.005	-0.021	10.843	-0.148	-0.148	0.000	0.000	0.000	0.000
45	A	46	GLN	0	0.024	0.010	14.390	0.056	0.056	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.838	-0.897	17.076	0.361	0.361	0.000	0.000	0.000	0.000
47	A	48	GLY	0	-0.003	0.008	15.479	0.022	0.022	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.027	-0.006	14.812	0.155	0.155	0.000	0.000	0.000	0.000
49	A	50	GLU	-1	-0.671	-0.777	8.552	3.278	3.278	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.009	-0.005	9.553	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.832	0.917	6.225	-2.326	-2.326	0.000	0.000	0.000	0.000
52	A	53	CYS	0	-0.053	-0.025	6.969	-0.332	-0.332	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.851	-0.916	7.466	-0.424	-0.424	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.006	-0.004	6.708	0.092	0.092	0.000	0.000	0.000	0.000
55	A	56	GLN	0	0.033	0.021	10.863	0.080	0.080	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.026	-0.028	13.799	0.048	0.048	0.000	0.000	0.000	0.000
57	A	58	VAL	0	0.048	0.032	11.034	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	59	SER	0	0.040	0.014	14.068	0.062	0.062	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.774	0.872	14.985	0.755	0.755	0.000	0.000	0.000	0.000
60	A	61	ASP	-1	-0.849	-0.920	16.281	-0.486	-0.486	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.906	0.959	15.430	0.438	0.438	0.000	0.000	0.000	0.000
62	A	63	VAL	0	0.024	0.018	9.574	-0.055	-0.055	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.010	-0.004	13.027	0.049	0.049	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.044	-0.009	10.626	-0.208	-0.208	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.052	0.035	12.585	0.115	0.115	0.000	0.000	0.000	0.000
66	A	67	VAL	0	0.025	0.001	11.916	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.034	-0.013	9.388	0.004	0.004	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.832	-0.910	10.797	1.884	1.884	0.000	0.000	0.000	0.000
69	A	70	TRP	0	0.002	-0.002	11.322	0.225	0.225	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.015	-0.029	8.479	-0.237	-0.237	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.099	-0.051	11.936	-0.183	-0.183	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.837	-0.888	10.410	2.034	2.034	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.079	-0.048	13.235	-0.128	-0.128	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.743	0.823	8.664	-2.733	-2.733	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.776	-0.857	14.828	0.860	0.860	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.024	0.022	17.955	-0.050	-0.050	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.081	-0.038	21.108	-0.032	-0.032	0.000	0.000	0.000	0.000
78	A	79	ILE	0	0.022	0.012	23.948	-0.040	-0.040	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.893	0.934	21.370	-0.422	-0.422	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.017	0.009	23.238	-0.041	-0.041	0.000	0.000	0.000	0.000
81	A	82	TYR	0	0.003	-0.001	24.249	0.020	0.020	0.000	0.000	0.000	0.000
82	A	83	ILE	0	0.005	0.003	24.056	-0.016	-0.016	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.028	0.010	26.818	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.052	-0.042	28.110	0.008	0.008	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.058	0.029	30.319	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.024	-0.022	29.639	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	PRO	0	0.001	0.017	28.463	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.867	0.928	31.135	-0.079	-0.079	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.013	-0.001	29.086	0.006	0.006	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.817	-0.902	23.378	0.052	0.052	0.000	0.000	0.000	0.000
91	A	92	LYS	1	0.782	0.869	23.745	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.040	0.010	24.251	0.022	0.022	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.768	-0.841	19.856	0.095	0.095	0.000	0.000	0.000	0.000
94	A	95	TRP	0	0.008	0.007	19.473	0.046	0.046	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.014	-0.010	20.175	0.041	0.041	0.000	0.000	0.000	0.000
96	A	97	ILE	0	-0.001	0.011	17.873	0.032	0.032	0.000	0.000	0.000	0.000
97	A	98	GLN	0	-0.016	0.006	12.951	0.002	0.002	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.822	0.881	15.223	-0.428	-0.428	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.025	0.009	18.002	0.042	0.042	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.052	-0.028	13.821	0.005	0.005	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.808	-0.895	12.717	0.726	0.726	0.000	0.000	0.000	0.000
102	A	103	LEU	0	-0.076	-0.026	14.758	0.057	0.057	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.074	0.029	17.110	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.032	-0.015	18.339	-0.043	-0.043	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.044	-0.023	19.250	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	ALA	0	-0.012	-0.014	21.294	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	108	PHE	0	0.017	0.014	19.363	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	109	ILE	0	0.010	-0.004	24.579	-0.019	-0.019	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.019	0.010	26.149	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.011	0.005	28.965	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.020	-0.010	32.804	0.002	0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.028	0.009	35.720	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	ALA	0	-0.032	-0.025	37.709	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.836	0.927	39.624	-0.086	-0.086	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.021	-0.016	34.629	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.052	-0.025	36.229	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	118	VAL	0	0.008	0.020	32.414	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	128	LYS	1	0.798	0.861	23.056	-0.047	-0.047	0.000	0.000	0.000	0.000
119	A	129	ARG	1	0.863	0.914	22.735	-0.091	-0.091	0.000	0.000	0.000	0.000
120	A	130	GLU	-1	-0.815	-0.897	20.572	0.018	0.018	0.000	0.000	0.000	0.000
121	A	131	ARG	1	0.854	0.904	18.390	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	132	TRP	0	0.003	-0.009	17.828	0.023	0.023	0.000	0.000	0.000	0.000
123	A	133	THR	0	0.011	-0.006	17.384	0.049	0.049	0.000	0.000	0.000	0.000
124	A	134	LYS	1	0.860	0.918	11.869	0.208	0.208	0.000	0.000	0.000	0.000
125	A	135	ILE	0	-0.024	-0.009	13.297	0.040	0.040	0.000	0.000	0.000	0.000
126	A	136	ALA	0	0.024	0.010	14.140	0.085	0.085	0.000	0.000	0.000	0.000
127	A	137	LYS	1	0.772	0.876	8.898	0.331	0.331	0.000	0.000	0.000	0.000
128	A	138	GLU	-1	-0.830	-0.905	8.967	0.849	0.849	0.000	0.000	0.000	0.000
129	A	139	ALA	0	0.029	0.010	9.482	0.302	0.302	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.020	0.019	10.892	0.211	0.211	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.865	-0.939	6.072	0.348	0.348	0.000	0.000	0.000	0.000
132	A	142	GLN	0	-0.053	-0.041	6.127	1.409	1.409	0.000	0.000	0.000	0.000
133	A	143	SER	0	-0.089	-0.074	7.305	0.239	0.239	0.000	0.000	0.000	0.000
134	A	144	TYR	0	-0.036	-0.032	1.974	-10.936	-10.833	5.844	-2.569	-3.379	0.019
135	A	145	ARG	1	0.789	0.895	8.581	-0.924	-0.924	0.000	0.000	0.000	0.000
136	A	146	ASN	0	-0.037	-0.045	11.067	0.205	0.205	0.000	0.000	0.000	0.000
137	A	147	GLU	-1	-0.804	-0.878	13.721	0.362	0.362	0.000	0.000	0.000	0.000
138	A	148	VAL	0	0.029	0.015	12.751	0.085	0.085	0.000	0.000	0.000	0.000
139	A	149	PRO	0	-0.027	-0.003	15.380	-0.079	-0.079	0.000	0.000	0.000	0.000
140	A	150	ARG	1	0.936	0.954	18.532	-0.244	-0.244	0.000	0.000	0.000	0.000
141	A	151	VAL	0	0.023	0.015	19.799	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	152	MET	0	-0.032	0.007	22.459	-0.025	-0.025	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.830	-0.916	26.115	0.080	0.080	0.000	0.000	0.000	0.000
144	A	154	VAL	0	-0.025	-0.007	28.437	0.010	0.010	0.000	0.000	0.000	0.000
145	A	155	HIS	0	-0.024	-0.010	30.471	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	156	SER	0	0.008	-0.024	33.605	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	157	PHE	0	0.035	0.005	36.799	0.005	0.005	0.000	0.000	0.000	0.000
148	A	158	GLN	0	-0.013	-0.019	38.438	0.004	0.004	0.000	0.000	0.000	0.000
149	A	159	GLN	0	0.073	0.050	35.775	0.001	0.001	0.000	0.000	0.000	0.000
150	A	160	LEU	0	-0.014	-0.005	33.174	0.006	0.006	0.000	0.000	0.000	0.000
151	A	161	LEU	0	0.020	0.000	35.905	0.007	0.007	0.000	0.000	0.000	0.000
152	A	162	GLN	0	-0.019	0.010	38.692	0.001	0.001	0.000	0.000	0.000	0.000
153	A	163	ARG	1	0.786	0.888	31.178	-0.150	-0.150	0.000	0.000	0.000	0.000
154	A	164	MET	0	-0.048	-0.015	35.166	0.009	0.009	0.000	0.000	0.000	0.000
155	A	165	GLN	0	-0.004	0.001	36.607	0.005	0.005	0.000	0.000	0.000	0.000
156	A	166	ASP	-1	-0.830	-0.888	33.109	0.152	0.152	0.000	0.000	0.000	0.000
157	A	167	PHE	0	-0.027	-0.014	29.744	0.012	0.012	0.000	0.000	0.000	0.000
158	A	168	ASP	-1	-0.806	-0.859	32.584	0.225	0.225	0.000	0.000	0.000	0.000
159	A	169	LYS	1	0.870	0.914	33.891	-0.192	-0.192	0.000	0.000	0.000	0.000
160	A	170	CYS	0	-0.004	0.017	33.726	0.006	0.006	0.000	0.000	0.000	0.000
161	A	171	VAL	0	-0.017	-0.003	32.693	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	172	VAL	0	0.026	0.004	34.390	0.003	0.003	0.000	0.000	0.000	0.000
163	A	173	ALA	0	-0.019	-0.004	32.826	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	174	TYR	0	-0.025	-0.021	34.981	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	175	GLU	-1	-0.905	-0.945	38.536	0.149	0.149	0.000	0.000	0.000	0.000
166	A	184	SER	0	0.036	-0.004	38.397	0.001	0.001	0.000	0.000	0.000	0.000
167	A	185	ALA	0	0.028	0.013	38.606	0.006	0.006	0.000	0.000	0.000	0.000
168	A	186	PHE	0	0.047	0.022	29.047	0.005	0.005	0.000	0.000	0.000	0.000
169	A	187	SER	0	0.026	0.011	33.813	0.011	0.011	0.000	0.000	0.000	0.000
170	A	188	ALA	0	0.021	0.030	34.857	0.010	0.010	0.000	0.000	0.000	0.000
171	A	189	ILE	0	0.006	0.007	32.970	0.006	0.006	0.000	0.000	0.000	0.000
172	A	190	VAL	0	0.027	0.017	29.219	0.009	0.009	0.000	0.000	0.000	0.000
173	A	191	SER	0	-0.061	-0.053	31.223	0.015	0.015	0.000	0.000	0.000	0.000
174	A	192	SER	0	-0.103	-0.052	33.239	0.003	0.003	0.000	0.000	0.000	0.000
175	A	193	LEU	0	0.016	0.016	30.905	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	194	PRO	0	0.020	0.008	31.049	0.020	0.020	0.000	0.000	0.000	0.000
177	A	195	LYS	1	0.957	0.988	22.196	-0.539	-0.539	0.000	0.000	0.000	0.000
178	A	196	GLY	0	-0.024	-0.008	27.133	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	197	SER	0	-0.057	-0.019	28.079	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	198	SER	0	-0.026	-0.045	28.372	0.022	0.022	0.000	0.000	0.000	0.000
181	A	199	LEU	0	-0.010	-0.015	28.872	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	200	LEU	0	0.002	0.020	28.940	0.016	0.016	0.000	0.000	0.000	0.000
183	A	201	ILE	0	0.004	-0.001	27.607	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	202	VAL	0	0.009	0.006	30.052	0.003	0.003	0.000	0.000	0.000	0.000
185	A	203	PHE	0	0.023	0.007	28.433	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	204	GLY	0	0.041	0.015	32.753	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	205	PRO	0	-0.013	0.008	33.395	0.009	0.009	0.000	0.000	0.000	0.000
188	A	206	GLU	-1	-0.785	-0.904	32.186	0.095	0.095	0.000	0.000	0.000	0.000
189	A	207	GLY	0	-0.022	0.008	35.706	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	208	GLY	0	0.008	0.009	37.380	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	209	LEU	0	0.015	0.000	36.511	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	210	THR	0	-0.033	-0.020	39.624	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	211	GLU	-1	-0.848	-0.942	43.411	0.080	0.080	0.000	0.000	0.000	0.000
194	A	212	ALA	0	0.064	0.037	45.624	0.003	0.003	0.000	0.000	0.000	0.000
195	A	213	GLU	-1	-0.837	-0.917	39.915	0.094	0.094	0.000	0.000	0.000	0.000
196	A	214	VAL	0	-0.006	-0.007	40.771	0.006	0.006	0.000	0.000	0.000	0.000
197	A	215	GLU	-1	-0.900	-0.947	42.632	0.082	0.082	0.000	0.000	0.000	0.000
198	A	216	ARG	1	0.780	0.860	43.584	-0.080	-0.080	0.000	0.000	0.000	0.000
199	A	217	LEU	0	0.007	0.002	37.751	0.003	0.003	0.000	0.000	0.000	0.000
200	A	218	THR	0	-0.041	-0.023	41.423	0.003	0.003	0.000	0.000	0.000	0.000
201	A	219	GLU	-1	-0.869	-0.898	43.439	0.087	0.087	0.000	0.000	0.000	0.000
202	A	220	GLN	0	-0.066	-0.044	41.295	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	221	ASP	-1	-0.901	-0.942	40.511	0.137	0.137	0.000	0.000	0.000	0.000
204	A	222	GLY	0	-0.005	-0.010	38.227	0.011	0.011	0.000	0.000	0.000	0.000
205	A	223	VAL	0	-0.024	-0.020	38.445	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	224	THR	0	0.009	0.012	38.029	0.007	0.007	0.000	0.000	0.000	0.000
207	A	225	CYS	0	-0.106	-0.046	35.794	0.004	0.004	0.000	0.000	0.000	0.000
208	A	226	GLY	0	0.063	0.041	36.633	0.000	0.000	0.000	0.000	0.000	0.000
209	A	227	LEU	0	-0.038	-0.027	30.978	0.013	0.013	0.000	0.000	0.000	0.000
210	A	228	GLY	0	0.027	0.015	33.624	0.012	0.012	0.000	0.000	0.000	0.000
211	A	229	PRO	0	0.004	0.018	36.252	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	230	ARG	1	0.888	0.932	32.374	-0.192	-0.192	0.000	0.000	0.000	0.000
213	A	231	ILE	0	0.048	0.022	35.326	0.009	0.009	0.000	0.000	0.000	0.000
214	A	232	LEU	0	-0.019	0.001	29.383	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	233	ARG	1	0.912	0.962	30.190	-0.121	-0.121	0.000	0.000	0.000	0.000
216	A	234	THR	0	0.031	0.007	29.974	0.010	0.010	0.000	0.000	0.000	0.000
217	A	235	GLU	-1	-0.771	-0.876	25.710	0.145	0.145	0.000	0.000	0.000	0.000
218	A	236	THR	0	-0.023	-0.024	25.296	0.012	0.012	0.000	0.000	0.000	0.000
219	A	237	ALA	0	0.028	0.013	26.861	0.021	0.021	0.000	0.000	0.000	0.000
220	A	238	PRO	0	0.030	0.016	24.973	0.014	0.014	0.000	0.000	0.000	0.000
221	A	239	LEU	0	0.039	0.029	21.457	0.019	0.019	0.000	0.000	0.000	0.000
222	A	240	TYR	0	-0.024	-0.011	23.722	0.032	0.032	0.000	0.000	0.000	0.000
223	A	241	ALA	0	0.007	0.003	26.403	0.011	0.011	0.000	0.000	0.000	0.000
224	A	242	LEU	0	0.006	0.005	21.304	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	243	SER	0	-0.009	-0.016	22.632	0.038	0.038	0.000	0.000	0.000	0.000
226	A	244	ALA	0	-0.042	-0.022	23.596	0.011	0.011	0.000	0.000	0.000	0.000
227	A	245	ILE	0	0.017	0.008	24.460	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	246	SER	0	0.020	0.018	20.594	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	247	TYR	0	-0.014	-0.019	23.010	-0.010	-0.010	0.000	0.000	0.000	0.000
230	A	248	GLN	0	0.026	0.008	25.241	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	249	THR	0	-0.073	-0.065	24.920	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	250	GLU	-1	-0.810	-0.882	19.719	0.739	0.739	0.000	0.000	0.000	0.000
233	A	251	LEU	0	-0.047	-0.022	20.499	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	252	LEU	0	-0.070	-0.015	24.013	-0.029	-0.029	0.000	0.000	0.000	0.000
235	A	253	ARG	1	0.818	0.924	25.047	-0.361	-0.361	0.000	0.000	0.000	0.000

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