FMO DATABASE

FMODB ID: 6N15Z

Calculation Name: 3BIJ-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: 3BIJ

Chain ID: A

ChEMBL ID:
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UniProt ID: Q74F93

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3515226.753988
FMO2-HF: Nuclear repulsion	3413292.359139
FMO2-HF: Total energy	-101934.394849
FMO2-MP2: Total energy	-102229.652831

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:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-12.553	-4.162	5.07	-5.045	-8.42	-0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.020

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	GLY	0	0.054	0.008	3.814	-2.575	-0.284	-0.027	-1.239	-1.026	0.007
4	A	5	ILE	0	-0.042	-0.001	6.985	0.289	0.289	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.023	0.017	10.417	-0.040	-0.040	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.019	-0.018	13.180	0.046	0.046	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.004	0.025	16.752	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.009	-0.007	19.375	0.019	0.019	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.067	0.026	22.658	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.052	-0.009	25.915	0.008	0.008	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.030	-0.018	29.389	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.020	-0.038	32.389	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.001	0.014	32.604	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.762	-0.880	34.998	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.019	0.019	37.468	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.770	0.872	39.668	0.044	0.044	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.077	0.087	37.054	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.020	-0.011	32.994	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.020	0.009	39.923	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.022	-0.018	43.107	0.002	0.002	0.000	0.000	0.000	0.000
21	A	22	TRP	0	-0.014	0.007	35.762	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.044	0.005	39.156	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.039	0.019	36.416	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.842	0.920	35.481	0.044	0.044	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.004	0.000	32.104	0.000	0.000	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.104	-0.070	33.980	0.002	0.002	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.106	0.080	30.619	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.052	-0.009	27.960	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.795	-0.883	26.575	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.062	0.044	26.305	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.656	-0.800	24.243	-0.093	-0.093	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.040	-0.015	22.034	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.914	-0.956	21.260	-0.066	-0.066	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.860	-0.937	21.551	-0.073	-0.073	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.079	-0.048	18.294	-0.012	-0.012	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.008	-0.015	17.156	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.003	0.002	17.085	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.049	-0.022	14.792	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.028	0.000	13.036	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.013	0.004	12.336	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.816	-0.869	13.508	-0.018	-0.018	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.700	0.818	10.185	0.120	0.120	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.019	0.003	8.853	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.058	-0.031	8.572	-0.127	-0.127	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.029	-0.012	10.475	0.102	0.102	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.016	-0.014	12.295	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.023	0.002	15.323	0.039	0.039	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.028	0.000	18.263	-0.021	-0.021	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.062	-0.020	21.342	0.013	0.013	0.000	0.000	0.000	0.000
50	A	51	MET	0	0.039	0.024	24.167	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.040	-0.026	27.353	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.900	0.977	29.853	0.039	0.039	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.077	-0.040	26.774	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.008	0.001	26.018	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.002	-0.015	26.977	0.000	0.000	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.845	0.862	26.647	0.081	0.081	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.020	-0.004	26.090	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.947	0.973	24.361	0.064	0.064	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.043	0.034	21.847	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.016	0.003	21.097	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.856	-0.909	21.009	-0.133	-0.133	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.010	0.006	18.394	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.016	0.000	16.518	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.010	0.001	16.050	-0.028	-0.028	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.779	0.866	16.053	0.110	0.110	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.022	0.014	12.194	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.016	-0.004	11.625	-0.058	-0.058	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.898	0.948	12.826	0.148	0.148	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.046	-0.010	10.744	0.006	0.006	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.058	-0.021	6.686	-0.042	-0.042	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.044	0.007	6.158	0.159	0.159	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.882	0.937	5.852	0.107	0.107	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.029	0.008	2.968	-0.382	0.071	0.087	-0.155	-0.385	0.000
74	A	75	ASP	-1	-0.781	-0.854	2.415	-7.323	-4.656	3.096	-2.371	-3.393	-0.029
75	A	76	ILE	0	-0.018	-0.012	3.860	0.162	0.368	0.004	0.010	-0.222	0.000
76	A	77	PHE	0	0.026	0.006	6.215	0.070	0.070	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.017	-0.003	9.845	0.023	0.023	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.021	0.006	12.249	0.044	0.044	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.008	0.007	15.976	0.014	0.014	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.037	-0.035	18.730	0.007	0.007	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.007	-0.019	22.395	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.067	0.013	25.705	0.004	0.004	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.001	0.019	28.791	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.066	0.050	30.124	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.043	-0.069	31.022	0.007	0.007	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.020	0.010	32.921	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.006	0.009	34.476	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.016	-0.019	37.002	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.716	-0.827	37.549	-0.065	-0.065	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.119	-0.058	39.199	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.083	-0.062	38.993	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.058	-0.025	40.296	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.941	-0.969	43.764	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.933	-0.968	42.190	-0.051	-0.051	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.049	-0.016	43.514	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.853	-0.946	41.129	-0.053	-0.053	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.012	0.016	39.529	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.095	-0.059	36.031	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.791	-0.887	32.533	-0.081	-0.081	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.905	-0.956	30.053	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.047	-0.059	29.332	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	103	TRP	0	0.010	0.024	20.683	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.021	-0.004	28.535	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.011	0.013	25.762	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	PHE	0	0.001	-0.005	29.858	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.882	-0.972	31.141	-0.068	-0.068	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.028	0.038	32.195	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.820	-0.905	31.476	-0.077	-0.077	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.079	-0.028	24.151	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.050	0.013	28.465	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.767	-0.882	26.357	-0.119	-0.119	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.715	-0.867	25.374	-0.120	-0.120	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.827	-0.874	25.468	-0.107	-0.107	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.038	-0.020	20.138	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	116	TYR	0	-0.004	-0.019	21.008	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.027	0.009	20.938	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.090	-0.054	19.652	-0.011	-0.011	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.018	0.002	15.888	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.038	0.013	16.284	-0.031	-0.031	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.793	0.907	17.360	0.167	0.167	0.000	0.000	0.000	0.000
121	A	122	PHE	0	-0.005	0.016	11.240	-0.019	-0.019	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.012	-0.008	9.775	0.033	0.033	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.039	0.005	11.944	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.036	0.017	8.344	0.013	0.013	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.049	0.002	7.008	-0.149	-0.149	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.851	0.932	2.931	1.753	2.174	0.053	-0.110	-0.364	0.000
127	A	128	VAL	0	0.040	0.017	8.524	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.035	-0.009	11.304	0.054	0.054	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.011	0.000	12.851	0.006	0.006	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.002	-0.009	14.741	0.019	0.019	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.053	0.017	19.090	0.006	0.006	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.839	-0.890	22.590	-0.093	-0.093	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.016	-0.036	25.325	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.080	0.017	27.993	0.000	0.000	0.000	0.000	0.000	0.000
135	A	136	HIS	0	0.066	0.049	28.118	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.016	-0.019	33.126	0.003	0.003	0.000	0.000	0.000	0.000
137	A	138	GLY	0	0.000	0.015	35.875	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.048	0.025	36.808	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.024	-0.004	40.319	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	VAL	0	0.004	-0.001	40.904	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.772	0.904	34.025	0.074	0.074	0.000	0.000	0.000	0.000
142	A	143	MET	0	0.007	-0.007	40.394	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.046	-0.019	42.593	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.016	-0.016	41.493	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.058	-0.025	36.306	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.021	-0.001	42.528	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.068	-0.014	45.725	0.002	0.002	0.000	0.000	0.000	0.000
148	A	162	ILE	0	-0.034	-0.027	38.719	0.000	0.000	0.000	0.000	0.000	0.000
149	A	163	ARG	1	0.858	0.935	35.125	0.051	0.051	0.000	0.000	0.000	0.000
150	A	164	TYR	0	0.102	0.043	34.901	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	165	ARG	1	0.690	0.824	27.150	0.088	0.088	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.040	0.019	32.004	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	167	MET	0	-0.046	0.005	34.545	0.005	0.005	0.000	0.000	0.000	0.000
154	A	168	PRO	0	0.008	0.008	36.682	0.000	0.000	0.000	0.000	0.000	0.000
155	A	169	GLN	0	0.118	0.040	40.281	0.001	0.001	0.000	0.000	0.000	0.000
156	A	170	SER	0	-0.004	-0.005	41.503	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	VAL	0	-0.035	-0.022	39.862	0.001	0.001	0.000	0.000	0.000	0.000
158	A	172	ALA	0	0.036	0.039	38.590	0.000	0.000	0.000	0.000	0.000	0.000
159	A	173	MET	0	0.085	0.038	39.839	0.000	0.000	0.000	0.000	0.000	0.000
160	A	174	ARG	1	0.808	0.901	42.877	0.041	0.041	0.000	0.000	0.000	0.000
161	A	175	THR	0	0.009	-0.008	37.971	0.002	0.002	0.000	0.000	0.000	0.000
162	A	176	TYR	0	0.000	-0.020	39.704	0.002	0.002	0.000	0.000	0.000	0.000
163	A	177	ARG	1	0.924	0.957	41.257	0.042	0.042	0.000	0.000	0.000	0.000
164	A	178	ALA	0	-0.065	-0.031	43.340	0.001	0.001	0.000	0.000	0.000	0.000
165	A	179	ASN	0	-0.082	-0.049	39.922	0.001	0.001	0.000	0.000	0.000	0.000
166	A	180	ARG	1	0.906	0.950	40.776	0.042	0.042	0.000	0.000	0.000	0.000
167	A	181	GLU	-1	-0.887	-0.936	41.549	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	182	PHE	0	-0.026	-0.005	33.859	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	183	TYR	0	0.047	-0.010	34.064	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.758	-0.833	36.945	-0.054	-0.054	0.000	0.000	0.000	0.000
171	A	185	THR	0	-0.052	-0.035	36.099	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	186	ILE	0	-0.061	-0.034	31.685	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	187	GLN	0	-0.017	-0.006	33.345	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	188	GLN	0	0.012	0.018	35.182	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	189	LYS	1	0.842	0.940	31.482	0.074	0.074	0.000	0.000	0.000	0.000
176	A	190	THR	0	-0.080	-0.067	29.206	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	191	LYS	1	0.939	0.975	30.034	0.077	0.077	0.000	0.000	0.000	0.000
178	A	192	LYS	1	0.929	0.969	28.835	0.083	0.083	0.000	0.000	0.000	0.000
179	A	193	VAL	0	-0.080	-0.038	23.969	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	194	ASP	-1	-0.771	-0.872	25.089	-0.130	-0.130	0.000	0.000	0.000	0.000
181	A	195	LEU	0	-0.003	-0.011	19.662	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	196	ALA	0	-0.083	-0.036	20.105	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	197	ASP	-1	-0.882	-0.935	21.759	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	198	VAL	0	-0.119	-0.033	16.166	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	199	LYS	1	0.916	0.956	14.966	0.220	0.220	0.000	0.000	0.000	0.000
186	A	200	ALA	0	0.006	0.030	12.143	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	201	SER	0	0.019	-0.002	11.106	0.029	0.029	0.000	0.000	0.000	0.000
188	A	202	ILE	0	-0.013	-0.008	12.293	-0.060	-0.060	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.032	-0.009	13.489	0.031	0.031	0.000	0.000	0.000	0.000
190	A	204	LEU	0	0.004	-0.008	15.637	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.026	-0.015	17.192	0.019	0.019	0.000	0.000	0.000	0.000
192	A	206	SER	0	0.018	0.013	20.183	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	207	GLY	0	0.034	-0.006	23.460	0.004	0.004	0.000	0.000	0.000	0.000
194	A	208	CYS	0	-0.096	-0.044	26.163	0.007	0.007	0.000	0.000	0.000	0.000
195	A	209	GLN	0	0.031	0.015	27.981	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	210	ASP	-1	-0.767	-0.876	29.497	-0.095	-0.095	0.000	0.000	0.000	0.000
197	A	211	ASN	0	-0.036	-0.030	31.804	0.001	0.001	0.000	0.000	0.000	0.000
198	A	212	GLN	0	0.005	0.016	31.882	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	213	LEU	0	0.036	0.020	33.519	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	214	SER	0	-0.003	-0.038	28.991	0.001	0.001	0.000	0.000	0.000	0.000
201	A	215	GLN	0	0.014	-0.001	31.636	0.004	0.004	0.000	0.000	0.000	0.000
202	A	216	ASP	-1	-0.766	-0.885	31.656	-0.068	-0.068	0.000	0.000	0.000	0.000
203	A	217	GLY	0	-0.008	0.001	32.090	0.005	0.005	0.000	0.000	0.000	0.000
204	A	218	ALA	0	-0.040	-0.039	33.784	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	219	PHE	0	-0.008	-0.017	32.029	0.002	0.002	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.033	0.002	27.257	0.001	0.001	0.000	0.000	0.000	0.000
207	A	221	GLY	0	-0.031	-0.007	28.009	0.005	0.005	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.026	0.000	28.759	0.000	0.000	0.000	0.000	0.000	0.000
209	A	223	PHE	0	0.020	-0.002	21.295	0.001	0.001	0.000	0.000	0.000	0.000
210	A	224	THR	0	0.024	-0.024	22.998	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	225	GLY	0	0.022	0.027	24.668	0.000	0.000	0.000	0.000	0.000	0.000
212	A	226	GLN	0	0.032	0.001	26.854	0.006	0.006	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.022	0.006	19.211	0.000	0.000	0.000	0.000	0.000	0.000
214	A	228	LEU	0	0.026	0.003	21.883	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	229	ARG	1	0.900	0.957	23.342	0.052	0.052	0.000	0.000	0.000	0.000
216	A	230	VAL	0	-0.047	-0.025	21.825	0.008	0.008	0.000	0.000	0.000	0.000
217	A	231	TRP	0	0.020	0.011	14.147	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	232	LYS	1	0.934	0.967	20.546	0.035	0.035	0.000	0.000	0.000	0.000
219	A	233	ASN	0	0.026	-0.003	20.904	0.008	0.008	0.000	0.000	0.000	0.000
220	A	234	GLY	0	0.093	0.071	17.498	0.010	0.010	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.013	-0.016	18.018	0.008	0.008	0.000	0.000	0.000	0.000
222	A	236	TYR	0	-0.015	0.026	17.589	0.002	0.002	0.000	0.000	0.000	0.000
223	A	237	LYS	1	0.853	0.925	17.159	0.030	0.030	0.000	0.000	0.000	0.000
224	A	238	GLY	0	0.047	0.014	16.974	0.006	0.006	0.000	0.000	0.000	0.000
225	A	239	SER	0	0.010	0.006	15.413	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	240	TYR	0	0.089	0.042	10.721	0.015	0.015	0.000	0.000	0.000	0.000
227	A	241	ARG	1	0.968	0.991	16.260	0.181	0.181	0.000	0.000	0.000	0.000
228	A	242	SER	0	-0.048	-0.022	19.449	0.009	0.009	0.000	0.000	0.000	0.000
229	A	243	PHE	0	0.032	0.016	18.131	0.013	0.013	0.000	0.000	0.000	0.000
230	A	244	HIS	0	-0.006	-0.016	20.051	0.009	0.009	0.000	0.000	0.000	0.000
231	A	245	LYS	1	0.945	0.953	21.743	0.102	0.102	0.000	0.000	0.000	0.000
232	A	246	ALA	0	-0.038	-0.020	23.588	0.010	0.010	0.000	0.000	0.000	0.000
233	A	247	ILE	0	0.000	0.007	21.388	0.009	0.009	0.000	0.000	0.000	0.000
234	A	248	VAL	0	0.043	0.016	25.550	0.008	0.008	0.000	0.000	0.000	0.000
235	A	249	ARG	1	0.878	0.949	27.830	0.065	0.065	0.000	0.000	0.000	0.000
236	A	250	ARG	1	0.813	0.894	27.691	0.064	0.064	0.000	0.000	0.000	0.000
237	A	251	MET	0	-0.050	0.008	28.219	0.003	0.003	0.000	0.000	0.000	0.000
238	A	252	PRO	0	0.025	0.029	31.291	0.002	0.002	0.000	0.000	0.000	0.000
239	A	253	PRO	0	0.018	-0.010	33.744	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	254	ASP	-1	-0.906	-0.948	35.481	-0.058	-0.058	0.000	0.000	0.000	0.000
241	A	255	GLN	0	-0.027	-0.019	29.061	0.003	0.003	0.000	0.000	0.000	0.000
242	A	256	THR	0	-0.041	-0.033	28.679	0.001	0.001	0.000	0.000	0.000	0.000
243	A	257	PRO	0	0.025	0.027	24.307	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	258	ASN	0	0.078	0.053	24.873	0.002	0.002	0.000	0.000	0.000	0.000
245	A	259	PHE	0	-0.051	-0.038	17.194	-0.017	-0.017	0.000	0.000	0.000	0.000
246	A	260	PHE	0	0.046	0.023	20.897	0.006	0.006	0.000	0.000	0.000	0.000
247	A	261	THR	0	-0.058	-0.031	16.940	-0.018	-0.018	0.000	0.000	0.000	0.000
248	A	262	ALA	0	0.003	0.000	17.593	0.022	0.022	0.000	0.000	0.000	0.000
249	A	263	GLY	0	0.058	0.036	16.895	-0.029	-0.029	0.000	0.000	0.000	0.000
250	A	264	THR	0	-0.044	-0.032	14.504	0.032	0.032	0.000	0.000	0.000	0.000
251	A	265	PRO	0	-0.019	0.005	14.692	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	266	ASP	-1	-0.767	-0.903	9.644	-0.468	-0.468	0.000	0.000	0.000	0.000
253	A	267	PRO	0	-0.040	-0.034	13.042	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	268	ALA	0	0.003	0.000	9.769	0.021	0.021	0.000	0.000	0.000	0.000
255	A	269	PHE	0	0.010	0.009	9.215	-0.027	-0.027	0.000	0.000	0.000	0.000
256	A	270	LEU	0	-0.012	-0.011	10.394	0.020	0.020	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.872	0.930	13.065	0.192	0.192	0.000	0.000	0.000	0.000
258	A	272	GLN	0	0.042	0.033	6.038	-0.061	-0.061	0.000	0.000	0.000	0.000
259	A	273	ARG	1	0.840	0.925	11.027	0.145	0.145	0.000	0.000	0.000	0.000
260	A	274	PRO	0	-0.016	-0.012	11.408	-0.065	-0.065	0.000	0.000	0.000	0.000
261	A	275	PHE	0	0.001	0.005	11.192	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	276	THR	0	-0.019	-0.019	6.199	0.044	0.044	0.000	0.000	0.000	0.000
263	A	277	VAL	0	0.011	0.035	3.744	-0.423	-0.199	0.001	-0.048	-0.177	0.000
264	A	278	LEU	0	-0.004	-0.018	2.285	-3.694	-1.701	1.856	-1.112	-2.737	-0.005
265	A	279	GLU	-1	-0.895	-0.930	4.196	-0.077	0.059	0.000	-0.020	-0.116	0.000

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