FMO DATABASE

FMODB ID: 8993Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2000650.890217
FMO2-HF: Nuclear repulsion	1927471.837985
FMO2-HF: Total energy	-73179.052232
FMO2-MP2: Total energy	-73387.446614

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.
-17.458	-16.005	-0.008	-0.517	-0.929	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 : 0.961 / 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	0.035	0.026	3.859	-0.663	0.790	-0.008	-0.517	-0.929	0.001
4	A	0	HIS	0	0.045	0.011	5.930	0.954	0.954	0.000	0.000	0.000	0.000
5	A	1	MET	0	-0.039	-0.027	8.202	0.651	0.651	0.000	0.000	0.000	0.000
6	A	2	VAL	0	-0.019	0.004	12.046	0.327	0.327	0.000	0.000	0.000	0.000
7	A	3	MET	0	-0.019	-0.001	14.765	-0.776	-0.776	0.000	0.000	0.000	0.000
8	A	4	GLU	-1	-0.827	-0.902	17.380	-12.225	-12.225	0.000	0.000	0.000	0.000
9	A	5	TYR	0	-0.029	-0.043	17.895	-0.571	-0.571	0.000	0.000	0.000	0.000
10	A	6	GLU	-1	-0.764	-0.850	22.999	-10.512	-10.512	0.000	0.000	0.000	0.000
11	A	7	LEU	0	-0.018	-0.004	24.487	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	8	ARG	1	0.883	0.928	27.605	11.160	11.160	0.000	0.000	0.000	0.000
13	A	9	THR	0	-0.041	-0.029	30.605	-0.208	-0.208	0.000	0.000	0.000	0.000
14	A	10	PRO	0	0.024	-0.002	33.555	0.112	0.112	0.000	0.000	0.000	0.000
15	A	11	LEU	0	-0.063	-0.017	29.246	-0.252	-0.252	0.000	0.000	0.000	0.000
16	A	12	VAL	0	0.020	0.010	26.341	0.112	0.112	0.000	0.000	0.000	0.000
17	A	13	LYS	1	0.921	0.949	26.974	10.354	10.354	0.000	0.000	0.000	0.000
18	A	14	ASP	-1	-0.877	-0.945	22.712	-12.869	-12.869	0.000	0.000	0.000	0.000
19	A	15	GLN	0	-0.063	-0.044	22.346	-0.789	-0.789	0.000	0.000	0.000	0.000
20	A	16	ILE	0	0.005	0.001	23.050	-0.477	-0.477	0.000	0.000	0.000	0.000
21	A	17	LEU	0	-0.011	-0.007	22.505	-0.308	-0.308	0.000	0.000	0.000	0.000
22	A	18	LYS	1	0.833	0.934	17.705	14.712	14.712	0.000	0.000	0.000	0.000
23	A	19	LEU	0	-0.089	-0.016	18.283	-0.801	-0.801	0.000	0.000	0.000	0.000
24	A	20	LYS	1	0.884	0.936	13.039	19.807	19.807	0.000	0.000	0.000	0.000
25	A	21	VAL	0	-0.030	-0.024	17.883	0.359	0.359	0.000	0.000	0.000	0.000
26	A	22	GLY	0	-0.015	-0.004	17.511	-0.767	-0.767	0.000	0.000	0.000	0.000
27	A	23	ASP	-1	-0.785	-0.867	16.913	-18.309	-18.309	0.000	0.000	0.000	0.000
28	A	24	VAL	0	0.007	-0.001	19.302	0.850	0.850	0.000	0.000	0.000	0.000
29	A	25	VAL	0	-0.029	-0.021	22.389	-0.320	-0.320	0.000	0.000	0.000	0.000
30	A	26	TYR	0	-0.026	-0.006	25.378	0.524	0.524	0.000	0.000	0.000	0.000
31	A	27	ILE	0	-0.008	-0.005	28.417	-0.248	-0.248	0.000	0.000	0.000	0.000
32	A	28	THR	0	-0.048	-0.041	31.188	0.233	0.233	0.000	0.000	0.000	0.000
33	A	29	GLY	0	0.040	0.032	32.992	-0.223	-0.223	0.000	0.000	0.000	0.000
34	A	30	GLU	-1	-0.896	-0.942	35.837	-7.648	-7.648	0.000	0.000	0.000	0.000
35	A	31	ILE	0	-0.047	-0.006	35.107	-0.295	-0.295	0.000	0.000	0.000	0.000
36	A	32	PHE	0	0.019	0.009	38.097	0.229	0.229	0.000	0.000	0.000	0.000
37	A	33	THR	0	-0.027	-0.006	39.423	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	34	ALA	0	0.037	0.009	40.954	0.135	0.135	0.000	0.000	0.000	0.000
39	A	35	ARG	1	0.819	0.872	41.000	6.628	6.628	0.000	0.000	0.000	0.000
40	A	36	ASP	-1	-0.714	-0.830	43.022	-7.059	-7.059	0.000	0.000	0.000	0.000
41	A	37	GLU	-1	-0.866	-0.925	45.211	-6.194	-6.194	0.000	0.000	0.000	0.000
42	A	38	ALA	0	-0.002	0.007	45.032	0.033	0.033	0.000	0.000	0.000	0.000
43	A	39	HIS	0	-0.059	-0.048	39.967	-0.256	-0.256	0.000	0.000	0.000	0.000
44	A	40	ALA	0	0.015	0.006	44.417	-0.013	-0.013	0.000	0.000	0.000	0.000
45	A	41	ARG	1	0.873	0.916	47.547	6.062	6.062	0.000	0.000	0.000	0.000
46	A	42	ALA	0	-0.020	-0.016	44.712	0.034	0.034	0.000	0.000	0.000	0.000
47	A	43	LEU	0	-0.010	-0.008	43.053	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	44	GLU	-1	-0.792	-0.883	46.929	-5.940	-5.940	0.000	0.000	0.000	0.000
49	A	45	TRP	0	-0.021	-0.033	49.320	0.077	0.077	0.000	0.000	0.000	0.000
50	A	46	MET	0	-0.043	-0.027	42.317	-0.038	-0.038	0.000	0.000	0.000	0.000
51	A	47	GLU	-1	-1.007	-0.995	47.994	-6.359	-6.359	0.000	0.000	0.000	0.000
52	A	48	GLU	-1	-0.895	-0.938	49.891	-5.650	-5.650	0.000	0.000	0.000	0.000
53	A	49	GLY	0	-0.047	-0.013	50.751	0.091	0.091	0.000	0.000	0.000	0.000
54	A	50	LYS	1	0.726	0.863	51.783	5.916	5.916	0.000	0.000	0.000	0.000
55	A	51	GLU	-1	-0.937	-0.972	48.313	-6.742	-6.742	0.000	0.000	0.000	0.000
56	A	52	LEU	0	-0.025	-0.001	44.365	0.077	0.077	0.000	0.000	0.000	0.000
57	A	53	PRO	0	-0.020	-0.001	47.917	-0.052	-0.052	0.000	0.000	0.000	0.000
58	A	54	PHE	0	0.000	-0.014	42.609	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	55	SER	0	0.031	0.007	40.562	0.031	0.031	0.000	0.000	0.000	0.000
60	A	56	PHE	0	0.071	0.014	37.689	-0.136	-0.136	0.000	0.000	0.000	0.000
61	A	57	ASP	-1	-0.824	-0.907	36.349	-9.151	-9.151	0.000	0.000	0.000	0.000
62	A	58	LYS	1	0.799	0.886	33.291	9.384	9.384	0.000	0.000	0.000	0.000
63	A	59	GLY	0	0.057	0.045	34.447	-0.069	-0.069	0.000	0.000	0.000	0.000
64	A	60	VAL	0	-0.016	-0.024	31.941	-0.292	-0.292	0.000	0.000	0.000	0.000
65	A	61	VAL	0	0.009	0.026	34.624	0.214	0.214	0.000	0.000	0.000	0.000
66	A	62	TYR	0	-0.049	-0.064	35.323	-0.317	-0.317	0.000	0.000	0.000	0.000
67	A	63	HIS	0	0.058	0.038	35.862	0.127	0.127	0.000	0.000	0.000	0.000
68	A	64	CYS	0	-0.102	-0.050	38.323	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	65	GLY	0	0.056	0.018	40.648	0.093	0.093	0.000	0.000	0.000	0.000
70	A	66	PRO	0	-0.056	-0.007	43.458	0.030	0.030	0.000	0.000	0.000	0.000
71	A	67	LEU	0	-0.003	0.011	44.896	0.165	0.165	0.000	0.000	0.000	0.000
72	A	68	VAL	0	0.001	-0.016	47.044	-0.133	-0.133	0.000	0.000	0.000	0.000
73	A	69	LYS	1	0.905	0.955	49.428	6.389	6.389	0.000	0.000	0.000	0.000
74	A	70	LYS	1	0.935	0.967	52.133	5.756	5.756	0.000	0.000	0.000	0.000
75	A	71	ASN	0	-0.071	-0.035	54.029	-0.014	-0.014	0.000	0.000	0.000	0.000
76	A	72	ASP	-1	-0.772	-0.855	52.871	-6.089	-6.089	0.000	0.000	0.000	0.000
77	A	73	GLU	-1	-0.797	-0.891	49.506	-6.536	-6.536	0.000	0.000	0.000	0.000
78	A	74	TRP	0	-0.018	-0.014	50.041	0.072	0.072	0.000	0.000	0.000	0.000
79	A	75	ARG	1	0.769	0.847	48.260	6.367	6.367	0.000	0.000	0.000	0.000
80	A	76	VAL	0	0.054	0.021	43.445	0.098	0.098	0.000	0.000	0.000	0.000
81	A	77	VAL	0	-0.061	-0.023	46.255	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	78	SER	0	-0.035	-0.028	43.053	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	79	ALA	0	0.063	0.033	39.945	0.126	0.126	0.000	0.000	0.000	0.000
84	A	80	GLY	0	0.039	0.041	38.355	-0.269	-0.269	0.000	0.000	0.000	0.000
85	A	81	PRO	0	0.032	0.046	34.974	0.167	0.167	0.000	0.000	0.000	0.000
86	A	82	THR	0	0.014	0.003	37.647	0.188	0.188	0.000	0.000	0.000	0.000
87	A	83	THR	0	-0.025	-0.029	36.866	-0.216	-0.216	0.000	0.000	0.000	0.000
88	A	84	SER	0	0.048	0.010	34.390	0.132	0.132	0.000	0.000	0.000	0.000
89	A	85	ALA	0	0.015	0.019	35.844	0.093	0.093	0.000	0.000	0.000	0.000
90	A	86	ARG	1	0.764	0.831	37.091	7.385	7.385	0.000	0.000	0.000	0.000
91	A	87	MET	0	0.029	0.028	38.583	0.212	0.212	0.000	0.000	0.000	0.000
92	A	88	ASN	0	0.017	0.021	35.696	-0.243	-0.243	0.000	0.000	0.000	0.000
93	A	89	PRO	0	0.002	-0.002	38.236	-0.076	-0.076	0.000	0.000	0.000	0.000
94	A	90	PHE	0	0.040	0.026	40.659	0.080	0.080	0.000	0.000	0.000	0.000
95	A	91	THR	0	-0.017	-0.023	34.914	-0.072	-0.072	0.000	0.000	0.000	0.000
96	A	92	PRO	0	0.036	0.014	36.005	-0.163	-0.163	0.000	0.000	0.000	0.000
97	A	93	LYS	1	0.853	0.920	37.039	7.227	7.227	0.000	0.000	0.000	0.000
98	A	94	ILE	0	-0.012	-0.001	37.579	0.044	0.044	0.000	0.000	0.000	0.000
99	A	95	LEU	0	-0.009	-0.017	32.363	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	96	GLU	-1	-0.828	-0.881	35.551	-7.775	-7.775	0.000	0.000	0.000	0.000
101	A	97	LYS	1	0.919	0.963	37.194	7.769	7.769	0.000	0.000	0.000	0.000
102	A	98	VAL	0	-0.053	-0.005	34.023	0.027	0.027	0.000	0.000	0.000	0.000
103	A	99	GLU	-1	-0.811	-0.888	32.283	-9.947	-9.947	0.000	0.000	0.000	0.000
104	A	100	CYS	0	-0.053	-0.037	30.252	-0.448	-0.448	0.000	0.000	0.000	0.000
105	A	101	MET	0	0.011	0.029	31.076	0.410	0.410	0.000	0.000	0.000	0.000
106	A	102	GLY	0	0.017	0.008	30.340	-0.461	-0.461	0.000	0.000	0.000	0.000
107	A	103	ILE	0	0.001	0.007	30.693	0.361	0.361	0.000	0.000	0.000	0.000
108	A	104	ILE	0	0.016	0.016	30.878	-0.355	-0.355	0.000	0.000	0.000	0.000
109	A	105	GLY	0	0.043	0.014	32.238	0.373	0.373	0.000	0.000	0.000	0.000
110	A	106	LYS	1	0.874	0.934	32.443	7.873	7.873	0.000	0.000	0.000	0.000
111	A	107	GLY	0	-0.006	-0.012	32.320	0.243	0.243	0.000	0.000	0.000	0.000
112	A	108	GLY	0	0.035	0.031	30.704	-0.053	-0.053	0.000	0.000	0.000	0.000
113	A	109	MET	0	-0.061	-0.029	30.964	0.249	0.249	0.000	0.000	0.000	0.000
114	A	110	SER	0	0.016	0.006	31.462	-0.254	-0.254	0.000	0.000	0.000	0.000
115	A	111	GLU	-1	-0.745	-0.868	27.908	-10.852	-10.852	0.000	0.000	0.000	0.000
116	A	112	GLU	-1	-0.943	-0.959	30.824	-8.307	-8.307	0.000	0.000	0.000	0.000
117	A	113	VAL	0	0.013	-0.004	31.331	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	114	VAL	0	-0.038	-0.017	26.065	-0.241	-0.241	0.000	0.000	0.000	0.000
119	A	115	GLU	-1	-0.814	-0.867	27.974	-11.005	-11.005	0.000	0.000	0.000	0.000
120	A	116	ALA	0	0.001	0.005	29.706	-0.101	-0.101	0.000	0.000	0.000	0.000
121	A	117	MET	0	-0.039	-0.011	27.958	-0.059	-0.059	0.000	0.000	0.000	0.000
122	A	118	ARG	1	0.795	0.866	23.607	11.260	11.260	0.000	0.000	0.000	0.000
123	A	119	GLY	0	-0.018	-0.014	25.726	0.281	0.281	0.000	0.000	0.000	0.000
124	A	120	LYS	1	0.764	0.863	26.838	9.461	9.461	0.000	0.000	0.000	0.000
125	A	121	ALA	0	-0.013	-0.002	28.102	0.113	0.113	0.000	0.000	0.000	0.000
126	A	122	ALA	0	0.027	0.003	25.328	-0.440	-0.440	0.000	0.000	0.000	0.000
127	A	123	TYR	0	-0.004	-0.024	26.610	0.415	0.415	0.000	0.000	0.000	0.000
128	A	124	PHE	0	0.028	-0.003	25.493	-0.507	-0.507	0.000	0.000	0.000	0.000
129	A	125	ALA	0	0.013	0.007	26.952	0.461	0.461	0.000	0.000	0.000	0.000
130	A	126	PHE	0	0.014	-0.005	28.333	-0.306	-0.306	0.000	0.000	0.000	0.000
131	A	127	THR	0	-0.055	-0.052	27.365	-0.066	-0.066	0.000	0.000	0.000	0.000
132	A	128	GLY	0	0.052	0.042	30.502	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	129	GLY	0	-0.012	-0.021	33.107	0.308	0.308	0.000	0.000	0.000	0.000
134	A	130	ALA	0	-0.014	-0.026	35.302	0.019	0.019	0.000	0.000	0.000	0.000
135	A	131	GLY	0	0.030	0.014	37.765	0.192	0.192	0.000	0.000	0.000	0.000
136	A	132	ALA	0	0.000	0.004	39.123	0.035	0.035	0.000	0.000	0.000	0.000
137	A	133	LEU	0	0.019	-0.002	37.630	0.033	0.033	0.000	0.000	0.000	0.000
138	A	134	ALA	0	0.043	0.026	36.034	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	135	ALA	0	0.012	0.006	37.514	-0.059	-0.059	0.000	0.000	0.000	0.000
140	A	136	MET	0	-0.019	-0.005	39.236	0.152	0.152	0.000	0.000	0.000	0.000
141	A	137	SER	0	-0.032	-0.015	34.379	0.024	0.024	0.000	0.000	0.000	0.000
142	A	138	ILE	0	-0.067	-0.032	37.419	-0.094	-0.094	0.000	0.000	0.000	0.000
143	A	139	LYS	1	0.818	0.922	37.389	8.566	8.566	0.000	0.000	0.000	0.000
144	A	140	LYS	1	0.871	0.917	42.085	6.984	6.984	0.000	0.000	0.000	0.000
145	A	141	VAL	0	-0.025	-0.001	43.968	-0.146	-0.146	0.000	0.000	0.000	0.000
146	A	142	LYN	0	0.018	0.033	43.410	0.238	0.238	0.000	0.000	0.000	0.000
147	A	143	GLY	0	0.017	0.006	46.539	0.153	0.153	0.000	0.000	0.000	0.000
148	A	144	VAL	0	-0.042	-0.014	47.659	-0.143	-0.143	0.000	0.000	0.000	0.000
149	A	145	VAL	0	-0.015	0.002	47.848	0.152	0.152	0.000	0.000	0.000	0.000
150	A	146	TRP	0	0.037	0.007	47.027	-0.122	-0.122	0.000	0.000	0.000	0.000
151	A	147	GLU	-1	-0.836	-0.933	51.980	-5.976	-5.976	0.000	0.000	0.000	0.000
152	A	148	ASP	-1	-0.874	-0.907	53.462	-5.839	-5.839	0.000	0.000	0.000	0.000
153	A	149	LEU	0	0.017	0.017	49.800	0.060	0.060	0.000	0.000	0.000	0.000
154	A	150	GLY	0	0.024	0.019	52.744	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	151	MET	0	-0.031	-0.013	49.630	-0.130	-0.130	0.000	0.000	0.000	0.000
156	A	152	PRO	0	-0.046	-0.018	47.406	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	153	GLU	-1	-0.755	-0.865	46.440	-6.809	-6.809	0.000	0.000	0.000	0.000
158	A	154	ALA	0	-0.036	0.005	47.292	-0.084	-0.084	0.000	0.000	0.000	0.000
159	A	155	VAL	0	0.005	0.006	44.073	-0.172	-0.172	0.000	0.000	0.000	0.000
160	A	156	TRP	0	-0.011	-0.035	44.443	0.107	0.107	0.000	0.000	0.000	0.000
161	A	157	LEU	0	0.012	0.003	43.362	-0.209	-0.209	0.000	0.000	0.000	0.000
162	A	158	LEU	0	-0.044	-0.036	40.693	0.153	0.153	0.000	0.000	0.000	0.000
163	A	159	GLU	-1	-0.835	-0.925	38.467	-8.545	-8.545	0.000	0.000	0.000	0.000
164	A	160	VAL	0	-0.042	-0.021	35.188	0.099	0.099	0.000	0.000	0.000	0.000
165	A	161	GLU	-1	-0.827	-0.911	34.452	-8.813	-8.813	0.000	0.000	0.000	0.000
166	A	162	ARG	1	0.805	0.866	25.879	11.670	11.670	0.000	0.000	0.000	0.000
167	A	163	PHE	0	0.010	0.010	31.936	0.067	0.067	0.000	0.000	0.000	0.000
168	A	164	GLY	0	-0.011	-0.007	30.316	-0.321	-0.321	0.000	0.000	0.000	0.000
169	A	165	PRO	0	0.019	0.014	27.212	0.288	0.288	0.000	0.000	0.000	0.000
170	A	166	CYS	0	-0.023	0.004	27.436	0.573	0.573	0.000	0.000	0.000	0.000
171	A	167	ILE	0	-0.003	0.007	22.031	-0.477	-0.477	0.000	0.000	0.000	0.000
172	A	168	VAL	0	-0.009	0.004	21.319	0.567	0.567	0.000	0.000	0.000	0.000
173	A	169	ALA	0	0.014	-0.006	22.192	-0.450	-0.450	0.000	0.000	0.000	0.000
174	A	170	ILE	0	-0.016	-0.008	24.459	0.150	0.150	0.000	0.000	0.000	0.000
175	A	171	ASP	-1	-0.761	-0.875	19.745	-14.479	-14.479	0.000	0.000	0.000	0.000
176	A	172	ALA	0	0.068	0.044	23.306	0.298	0.298	0.000	0.000	0.000	0.000
177	A	173	HIS	0	-0.027	-0.004	19.494	0.378	0.378	0.000	0.000	0.000	0.000
178	A	174	GLY	0	0.015	0.030	21.937	0.054	0.054	0.000	0.000	0.000	0.000
179	A	175	ASN	0	-0.075	-0.044	18.307	0.299	0.299	0.000	0.000	0.000	0.000
180	A	176	SER	0	0.050	-0.006	21.918	0.360	0.360	0.000	0.000	0.000	0.000
181	A	177	LEU	0	-0.013	-0.005	20.941	-0.119	-0.119	0.000	0.000	0.000	0.000
182	A	178	TYR	0	0.024	0.023	23.971	0.133	0.133	0.000	0.000	0.000	0.000
183	A	179	ARG	1	0.760	0.864	22.860	12.103	12.103	0.000	0.000	0.000	0.000
184	A	180	ARG	1	0.923	0.962	25.637	10.544	10.544	0.000	0.000	0.000	0.000

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