FMO DATABASE

FMODB ID: G5591

Calculation Name: 2ISB-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: 2ISB

Chain ID: A

ChEMBL ID:
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UniProt ID: O29167

Base Structure: X-ray

Registration Date: 2023-09-21

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1996885.814438
FMO2-HF: Nuclear repulsion	1923706.910506
FMO2-HF: Total energy	-73178.903932
FMO2-MP2: Total energy	-73387.268239

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:-3:HIS)

Summations of interaction energy for fragment #1(A:-3:HIS)

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.
-16.555	-14.994	-0.009	-0.55	-1.002	0.001

Interaction energy analysis for fragmet #1(A:-3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.968 / q_NPA : 0.963

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	-1	HIS	0	0.037	0.033	3.832	-0.282	1.279	-0.009	-0.550	-1.002	0.001
4	A	0	HIS	0	0.052	0.016	5.763	1.098	1.098	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.042	-0.026	8.001	1.156	1.156	0.000	0.000	0.000	0.000
6	A	2	VAL	0	-0.013	-0.003	11.729	0.313	0.313	0.000	0.000	0.000	0.000
7	A	3	MET	0	-0.020	0.007	14.320	-0.626	-0.626	0.000	0.000	0.000	0.000
8	A	4	GLU	-1	-0.835	-0.914	16.976	-12.422	-12.422	0.000	0.000	0.000	0.000
9	A	5	TYR	0	-0.018	-0.019	17.503	-0.497	-0.497	0.000	0.000	0.000	0.000
10	A	6	GLU	-1	-0.769	-0.860	22.543	-10.449	-10.449	0.000	0.000	0.000	0.000
11	A	7	LEU	0	-0.029	-0.014	24.153	-0.104	-0.104	0.000	0.000	0.000	0.000
12	A	8	ARG	1	0.898	0.938	27.367	11.020	11.020	0.000	0.000	0.000	0.000
13	A	9	THR	0	-0.044	-0.010	30.411	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	10	PRO	0	0.034	-0.003	33.293	0.088	0.088	0.000	0.000	0.000	0.000
15	A	11	LEU	0	-0.055	-0.013	29.199	-0.283	-0.283	0.000	0.000	0.000	0.000
16	A	12	VAL	0	0.024	0.013	26.257	0.141	0.141	0.000	0.000	0.000	0.000
17	A	13	LYS	1	0.930	0.955	26.900	10.389	10.389	0.000	0.000	0.000	0.000
18	A	14	ASP	-1	-0.871	-0.944	22.577	-13.021	-13.021	0.000	0.000	0.000	0.000
19	A	15	GLN	0	-0.093	-0.056	22.219	-0.794	-0.794	0.000	0.000	0.000	0.000
20	A	16	ILE	0	0.000	-0.001	22.944	-0.497	-0.497	0.000	0.000	0.000	0.000
21	A	17	LEU	0	-0.008	-0.002	22.183	-0.316	-0.316	0.000	0.000	0.000	0.000
22	A	18	LYS	1	0.853	0.953	17.483	14.969	14.969	0.000	0.000	0.000	0.000
23	A	19	LEU	0	-0.091	-0.019	17.967	-0.858	-0.858	0.000	0.000	0.000	0.000
24	A	20	LYS	1	0.868	0.924	12.789	19.795	19.795	0.000	0.000	0.000	0.000
25	A	21	VAL	0	0.011	-0.001	17.720	0.426	0.426	0.000	0.000	0.000	0.000
26	A	22	GLY	0	-0.034	-0.023	17.193	-0.847	-0.847	0.000	0.000	0.000	0.000
27	A	23	ASP	-1	-0.800	-0.886	16.634	-18.245	-18.245	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.016	0.008	19.115	0.833	0.833	0.000	0.000	0.000	0.000
29	A	25	VAL	0	-0.022	-0.012	22.119	-0.335	-0.335	0.000	0.000	0.000	0.000
30	A	26	TYR	0	-0.029	-0.010	24.963	0.570	0.570	0.000	0.000	0.000	0.000
31	A	27	ILE	0	-0.009	-0.007	28.024	-0.255	-0.255	0.000	0.000	0.000	0.000
32	A	28	THR	0	-0.051	-0.046	30.765	0.244	0.244	0.000	0.000	0.000	0.000
33	A	29	GLY	0	0.054	0.044	32.657	-0.214	-0.214	0.000	0.000	0.000	0.000
34	A	30	GLU	-1	-0.905	-0.946	35.593	-7.660	-7.660	0.000	0.000	0.000	0.000
35	A	31	ILE	0	-0.051	-0.024	34.884	-0.291	-0.291	0.000	0.000	0.000	0.000
36	A	32	PHE	0	0.012	0.008	37.830	0.237	0.237	0.000	0.000	0.000	0.000
37	A	33	THR	0	0.002	0.013	39.214	-0.175	-0.175	0.000	0.000	0.000	0.000
38	A	34	ALA	0	0.034	0.007	40.754	0.157	0.157	0.000	0.000	0.000	0.000
39	A	35	ARG	1	0.821	0.879	40.809	6.669	6.669	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.722	-0.821	42.799	-7.090	-7.090	0.000	0.000	0.000	0.000
41	A	37	GLU	-1	-0.870	-0.930	45.051	-6.182	-6.182	0.000	0.000	0.000	0.000
42	A	38	ALA	0	0.000	0.005	44.931	0.044	0.044	0.000	0.000	0.000	0.000
43	A	39	HIS	0	-0.073	-0.057	39.867	-0.221	-0.221	0.000	0.000	0.000	0.000
44	A	40	ALA	0	0.014	0.005	44.418	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	41	ARG	1	0.878	0.924	47.529	6.063	6.063	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.028	-0.019	44.882	0.035	0.035	0.000	0.000	0.000	0.000
47	A	43	LEU	0	-0.019	-0.017	42.947	-0.025	-0.025	0.000	0.000	0.000	0.000
48	A	44	GLU	-1	-0.814	-0.899	46.807	-5.936	-5.936	0.000	0.000	0.000	0.000
49	A	45	TRP	0	0.005	-0.021	49.358	0.060	0.060	0.000	0.000	0.000	0.000
50	A	46	MET	0	-0.069	-0.038	42.305	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-1.004	-0.990	48.003	-6.329	-6.329	0.000	0.000	0.000	0.000
52	A	48	GLU	-1	-0.887	-0.930	49.981	-5.682	-5.682	0.000	0.000	0.000	0.000
53	A	49	GLY	0	-0.055	-0.014	50.628	0.086	0.086	0.000	0.000	0.000	0.000
54	A	50	LYS	1	0.749	0.872	51.666	5.938	5.938	0.000	0.000	0.000	0.000
55	A	51	GLU	-1	-0.957	-0.981	48.335	-6.722	-6.722	0.000	0.000	0.000	0.000
56	A	52	LEU	0	-0.032	-0.016	44.405	0.076	0.076	0.000	0.000	0.000	0.000
57	A	53	PRO	0	-0.022	-0.004	48.037	-0.036	-0.036	0.000	0.000	0.000	0.000
58	A	54	PHE	0	0.015	0.002	42.332	-0.047	-0.047	0.000	0.000	0.000	0.000
59	A	55	SER	0	0.025	0.008	40.675	0.041	0.041	0.000	0.000	0.000	0.000
60	A	56	PHE	0	0.059	0.008	37.895	-0.145	-0.145	0.000	0.000	0.000	0.000
61	A	57	ASP	-1	-0.814	-0.906	36.063	-9.168	-9.168	0.000	0.000	0.000	0.000
62	A	58	LYS	1	0.817	0.909	33.497	9.331	9.331	0.000	0.000	0.000	0.000
63	A	59	GLY	0	0.047	0.042	34.525	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	60	VAL	0	-0.011	-0.021	31.814	-0.269	-0.269	0.000	0.000	0.000	0.000
65	A	61	VAL	0	0.010	0.021	34.520	0.233	0.233	0.000	0.000	0.000	0.000
66	A	62	TYR	0	-0.052	-0.063	35.094	-0.325	-0.325	0.000	0.000	0.000	0.000
67	A	63	HIS	0	0.083	0.041	35.680	0.172	0.172	0.000	0.000	0.000	0.000
68	A	64	CYS	0	-0.061	-0.033	38.035	-0.050	-0.050	0.000	0.000	0.000	0.000
69	A	65	GLY	0	0.014	0.017	40.486	0.101	0.101	0.000	0.000	0.000	0.000
70	A	66	PRO	0	-0.049	-0.010	43.319	0.011	0.011	0.000	0.000	0.000	0.000
71	A	67	LEU	0	0.000	0.012	44.678	0.161	0.161	0.000	0.000	0.000	0.000
72	A	68	VAL	0	-0.009	-0.017	46.830	-0.125	-0.125	0.000	0.000	0.000	0.000
73	A	69	LYS	1	0.912	0.957	49.082	6.399	6.399	0.000	0.000	0.000	0.000
74	A	70	LYS	1	0.928	0.963	51.707	5.734	5.734	0.000	0.000	0.000	0.000
75	A	71	ASN	0	-0.047	-0.014	53.652	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	72	ASP	-1	-0.806	-0.883	53.307	-6.036	-6.036	0.000	0.000	0.000	0.000
77	A	73	GLU	-1	-0.833	-0.915	48.942	-6.571	-6.571	0.000	0.000	0.000	0.000
78	A	74	TRP	0	0.025	0.000	49.755	0.067	0.067	0.000	0.000	0.000	0.000
79	A	75	ARG	1	0.817	0.883	47.782	6.370	6.370	0.000	0.000	0.000	0.000
80	A	76	VAL	0	0.057	0.028	43.021	0.103	0.103	0.000	0.000	0.000	0.000
81	A	77	VAL	0	-0.055	-0.021	45.077	-0.057	-0.057	0.000	0.000	0.000	0.000
82	A	78	SER	0	-0.031	-0.029	42.837	-0.162	-0.162	0.000	0.000	0.000	0.000
83	A	79	ALA	0	0.058	0.020	39.781	0.115	0.115	0.000	0.000	0.000	0.000
84	A	80	GLY	0	0.043	0.049	38.180	-0.258	-0.258	0.000	0.000	0.000	0.000
85	A	81	PRO	0	0.039	0.041	34.792	0.155	0.155	0.000	0.000	0.000	0.000
86	A	82	THR	0	-0.004	-0.010	37.434	0.215	0.215	0.000	0.000	0.000	0.000
87	A	83	THR	0	-0.024	-0.033	36.688	-0.213	-0.213	0.000	0.000	0.000	0.000
88	A	84	SER	0	0.063	0.022	34.166	0.111	0.111	0.000	0.000	0.000	0.000
89	A	85	ALA	0	0.019	0.019	35.935	0.078	0.078	0.000	0.000	0.000	0.000
90	A	86	ARG	1	0.750	0.828	37.032	7.366	7.366	0.000	0.000	0.000	0.000
91	A	87	MET	0	0.040	0.032	38.192	0.219	0.219	0.000	0.000	0.000	0.000
92	A	88	ASN	0	-0.011	-0.001	35.361	-0.264	-0.264	0.000	0.000	0.000	0.000
93	A	89	PRO	0	0.009	0.001	37.914	-0.087	-0.087	0.000	0.000	0.000	0.000
94	A	90	PHE	0	0.035	0.025	40.664	0.035	0.035	0.000	0.000	0.000	0.000
95	A	91	THR	0	-0.017	-0.022	34.824	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	92	PRO	0	0.040	0.018	35.858	-0.149	-0.149	0.000	0.000	0.000	0.000
97	A	93	LYS	1	0.874	0.932	37.028	7.259	7.259	0.000	0.000	0.000	0.000
98	A	94	ILE	0	-0.016	-0.002	37.722	0.009	0.009	0.000	0.000	0.000	0.000
99	A	95	LEU	0	-0.002	-0.016	32.282	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	96	GLU	-1	-0.828	-0.878	35.628	-7.814	-7.814	0.000	0.000	0.000	0.000
101	A	97	LYS	1	0.946	0.972	37.358	7.792	7.792	0.000	0.000	0.000	0.000
102	A	98	VAL	0	-0.083	-0.018	33.838	0.016	0.016	0.000	0.000	0.000	0.000
103	A	99	GLU	-1	-0.841	-0.915	31.992	-9.982	-9.982	0.000	0.000	0.000	0.000
104	A	100	CYS	0	-0.058	-0.039	29.898	-0.464	-0.464	0.000	0.000	0.000	0.000
105	A	101	MET	0	0.004	0.018	30.782	0.404	0.404	0.000	0.000	0.000	0.000
106	A	102	GLY	0	0.020	0.011	30.043	-0.464	-0.464	0.000	0.000	0.000	0.000
107	A	103	ILE	0	-0.008	0.004	30.445	0.374	0.374	0.000	0.000	0.000	0.000
108	A	104	ILE	0	0.020	0.017	30.647	-0.345	-0.345	0.000	0.000	0.000	0.000
109	A	105	GLY	0	0.032	0.008	31.812	0.396	0.396	0.000	0.000	0.000	0.000
110	A	106	LYS	1	0.866	0.940	32.099	7.847	7.847	0.000	0.000	0.000	0.000
111	A	107	GLY	0	0.002	-0.009	31.594	0.253	0.253	0.000	0.000	0.000	0.000
112	A	108	GLY	0	0.032	0.024	30.295	-0.056	-0.056	0.000	0.000	0.000	0.000
113	A	109	MET	0	-0.064	-0.028	30.520	0.265	0.265	0.000	0.000	0.000	0.000
114	A	110	SER	0	-0.001	0.000	30.964	-0.292	-0.292	0.000	0.000	0.000	0.000
115	A	111	GLU	-1	-0.730	-0.857	28.095	-10.823	-10.823	0.000	0.000	0.000	0.000
116	A	112	GLU	-1	-0.943	-0.958	30.995	-8.304	-8.304	0.000	0.000	0.000	0.000
117	A	113	VAL	0	0.017	-0.004	31.288	-0.062	-0.062	0.000	0.000	0.000	0.000
118	A	114	VAL	0	-0.017	-0.011	26.094	-0.253	-0.253	0.000	0.000	0.000	0.000
119	A	115	GLU	-1	-0.826	-0.877	28.143	-11.050	-11.050	0.000	0.000	0.000	0.000
120	A	116	ALA	0	-0.005	0.008	29.826	-0.098	-0.098	0.000	0.000	0.000	0.000
121	A	117	MET	0	-0.035	-0.014	27.917	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	118	ARG	1	0.795	0.876	23.501	11.282	11.282	0.000	0.000	0.000	0.000
123	A	119	GLY	0	-0.010	-0.014	25.589	0.295	0.295	0.000	0.000	0.000	0.000
124	A	120	LYS	1	0.755	0.844	26.738	9.457	9.457	0.000	0.000	0.000	0.000
125	A	121	ALA	0	0.001	0.011	27.792	0.167	0.167	0.000	0.000	0.000	0.000
126	A	122	ALA	0	0.037	0.022	25.010	-0.414	-0.414	0.000	0.000	0.000	0.000
127	A	123	TYR	0	0.012	-0.013	26.435	0.421	0.421	0.000	0.000	0.000	0.000
128	A	124	PHE	0	0.018	-0.010	25.212	-0.521	-0.521	0.000	0.000	0.000	0.000
129	A	125	ALA	0	0.007	-0.001	26.788	0.481	0.481	0.000	0.000	0.000	0.000
130	A	126	PHE	0	0.031	0.006	28.127	-0.270	-0.270	0.000	0.000	0.000	0.000
131	A	127	THR	0	-0.042	-0.031	26.901	0.007	0.007	0.000	0.000	0.000	0.000
132	A	128	GLY	0	0.055	0.029	29.908	-0.123	-0.123	0.000	0.000	0.000	0.000
133	A	129	GLY	0	-0.022	-0.008	32.367	0.258	0.258	0.000	0.000	0.000	0.000
134	A	130	ALA	0	-0.012	-0.031	35.029	0.016	0.016	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.051	0.018	38.016	0.145	0.145	0.000	0.000	0.000	0.000
136	A	132	ALA	0	-0.003	0.012	39.243	0.042	0.042	0.000	0.000	0.000	0.000
137	A	133	LEU	0	0.040	0.000	37.561	0.031	0.031	0.000	0.000	0.000	0.000
138	A	134	ALA	0	0.026	0.024	36.054	-0.054	-0.054	0.000	0.000	0.000	0.000
139	A	135	ALA	0	0.023	0.015	37.192	-0.092	-0.092	0.000	0.000	0.000	0.000
140	A	136	MET	0	-0.012	0.005	39.321	0.165	0.165	0.000	0.000	0.000	0.000
141	A	137	SER	0	-0.023	-0.010	34.484	0.046	0.046	0.000	0.000	0.000	0.000
142	A	138	ILE	0	-0.044	-0.015	37.581	-0.111	-0.111	0.000	0.000	0.000	0.000
143	A	139	LYS	1	0.804	0.916	37.594	8.510	8.510	0.000	0.000	0.000	0.000
144	A	140	LYS	1	0.868	0.919	41.770	7.010	7.010	0.000	0.000	0.000	0.000
145	A	141	VAL	0	-0.023	0.001	43.533	-0.145	-0.145	0.000	0.000	0.000	0.000
146	A	142	LYN	0	0.029	0.037	43.435	0.230	0.230	0.000	0.000	0.000	0.000
147	A	143	GLY	0	0.008	-0.002	46.412	0.169	0.169	0.000	0.000	0.000	0.000
148	A	144	VAL	0	-0.047	-0.015	47.483	-0.146	-0.146	0.000	0.000	0.000	0.000
149	A	145	VAL	0	0.015	0.013	47.637	0.137	0.137	0.000	0.000	0.000	0.000
150	A	146	TRP	0	0.007	-0.007	46.844	-0.103	-0.103	0.000	0.000	0.000	0.000
151	A	147	GLU	-1	-0.856	-0.947	51.739	-5.961	-5.961	0.000	0.000	0.000	0.000
152	A	148	ASP	-1	-0.876	-0.904	53.239	-5.821	-5.821	0.000	0.000	0.000	0.000
153	A	149	LEU	0	0.009	0.013	49.533	0.058	0.058	0.000	0.000	0.000	0.000
154	A	150	GLY	0	0.016	0.020	52.446	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	151	MET	0	-0.016	-0.008	49.580	-0.125	-0.125	0.000	0.000	0.000	0.000
156	A	152	PRO	0	-0.044	-0.024	47.243	-0.122	-0.122	0.000	0.000	0.000	0.000
157	A	153	GLU	-1	-0.758	-0.880	46.149	-6.896	-6.896	0.000	0.000	0.000	0.000
158	A	154	ALA	0	-0.035	0.017	47.575	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	155	VAL	0	-0.017	-0.007	43.879	-0.172	-0.172	0.000	0.000	0.000	0.000
160	A	156	TRP	0	0.000	-0.026	44.242	0.116	0.116	0.000	0.000	0.000	0.000
161	A	157	LEU	0	0.011	0.007	43.057	-0.228	-0.228	0.000	0.000	0.000	0.000
162	A	158	LEU	0	-0.048	-0.037	40.367	0.152	0.152	0.000	0.000	0.000	0.000
163	A	159	GLU	-1	-0.862	-0.934	38.273	-8.483	-8.483	0.000	0.000	0.000	0.000
164	A	160	VAL	0	-0.046	-0.031	34.913	0.089	0.089	0.000	0.000	0.000	0.000
165	A	161	GLU	-1	-0.833	-0.930	34.354	-8.774	-8.774	0.000	0.000	0.000	0.000
166	A	162	ARG	1	0.808	0.874	25.723	11.553	11.553	0.000	0.000	0.000	0.000
167	A	163	PHE	0	0.021	0.010	31.697	0.040	0.040	0.000	0.000	0.000	0.000
168	A	164	GLY	0	-0.016	0.006	29.971	-0.343	-0.343	0.000	0.000	0.000	0.000
169	A	165	PRO	0	-0.008	-0.006	26.602	0.301	0.301	0.000	0.000	0.000	0.000
170	A	166	CYS	0	-0.017	-0.012	27.003	0.544	0.544	0.000	0.000	0.000	0.000
171	A	167	ILE	0	0.001	0.017	21.748	-0.485	-0.485	0.000	0.000	0.000	0.000
172	A	168	VAL	0	-0.014	-0.002	21.149	0.570	0.570	0.000	0.000	0.000	0.000
173	A	169	ALA	0	0.023	0.000	21.955	-0.467	-0.467	0.000	0.000	0.000	0.000
174	A	170	ILE	0	-0.042	-0.013	24.117	0.066	0.066	0.000	0.000	0.000	0.000
175	A	171	ASP	-1	-0.768	-0.867	19.502	-14.381	-14.381	0.000	0.000	0.000	0.000
176	A	172	ALA	0	0.043	0.030	22.671	0.442	0.442	0.000	0.000	0.000	0.000
177	A	173	HIS	0	-0.039	-0.033	19.523	0.375	0.375	0.000	0.000	0.000	0.000
178	A	174	GLY	0	0.006	0.013	21.608	-0.161	-0.161	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.074	-0.039	18.445	0.339	0.339	0.000	0.000	0.000	0.000
180	A	176	SER	0	0.067	0.010	21.855	0.244	0.244	0.000	0.000	0.000	0.000
181	A	177	LEU	0	-0.017	-0.012	20.467	-0.093	-0.093	0.000	0.000	0.000	0.000
182	A	178	TYR	0	0.002	0.013	23.338	0.124	0.124	0.000	0.000	0.000	0.000
183	A	179	ARG	1	0.767	0.860	23.045	12.068	12.068	0.000	0.000	0.000	0.000
184	A	180	ARG	1	0.932	0.972	25.141	10.802	10.802	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-3:HIS)