FMO DATABASE

FMODB ID: 98LM2

Calculation Name: 1TE5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TE5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I437

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptH
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	253
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3353973.861253
FMO2-HF: Nuclear repulsion	3256179.899413
FMO2-HF: Total energy	-97793.961841
FMO2-MP2: Total energy	-98082.500864

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:CYS)

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

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.
-16.737	-34.852	51.787	-16.03	-17.643	-0.075

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.085 / q_NPA : -0.048

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	5	LEU	0	-0.012	-0.006	3.818	-1.662	-0.437	-0.020	-0.545	-0.661	0.000
4	A	6	LEU	0	-0.010	-0.017	4.543	-0.004	0.112	-0.001	-0.011	-0.103	0.000
5	A	7	GLY	0	0.003	-0.010	6.680	0.000	0.000	0.000	0.000	0.000	0.000
6	A	8	MET	0	-0.032	-0.010	10.179	-0.031	-0.031	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.005	0.017	12.933	0.015	0.015	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.019	-0.009	16.453	0.008	0.008	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.016	-0.010	19.029	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.051	0.046	21.967	0.005	0.005	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.033	-0.026	21.484	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.005	0.010	17.651	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.863	-0.942	18.526	-0.304	-0.304	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.011	-0.004	12.438	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.024	0.005	14.293	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.038	0.012	8.568	-0.128	-0.128	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.001	-0.009	11.156	0.176	0.176	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.022	-0.016	8.559	-0.238	-0.238	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.027	-0.009	10.470	0.155	0.155	0.000	0.000	0.000	0.000
20	A	22	GLY	0	-0.002	-0.002	12.360	-0.018	-0.018	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.015	-0.002	13.868	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	24	MET	0	-0.027	-0.009	13.809	0.029	0.029	0.000	0.000	0.000	0.000
23	A	25	GLN	0	0.018	0.017	15.597	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.865	0.928	10.733	0.646	0.646	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.007	-0.003	14.075	0.033	0.033	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.002	-0.010	13.090	0.054	0.054	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.007	-0.004	9.714	0.022	0.022	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.023	0.002	8.911	0.013	0.013	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.030	-0.016	11.685	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.005	-0.004	15.208	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	33	HIS	0	-0.009	-0.013	13.215	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.888	0.930	10.625	0.826	0.826	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.849	-0.907	8.945	-0.310	-0.310	0.000	0.000	0.000	0.000
34	A	36	GLY	0	-0.003	-0.002	10.385	-0.153	-0.153	0.000	0.000	0.000	0.000
35	A	37	TRP	0	-0.029	-0.016	9.219	-0.234	-0.234	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.072	0.008	10.290	0.204	0.204	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.053	-0.020	10.336	-0.121	-0.121	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.010	0.002	13.119	0.068	0.068	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.014	0.004	14.966	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	42	TYR	0	0.016	0.033	17.399	0.018	0.018	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.770	-0.867	20.810	-0.228	-0.228	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.011	0.018	23.947	0.013	0.013	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.950	0.955	24.778	0.050	0.050	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.010	0.007	25.501	0.005	0.005	0.000	0.000	0.000	0.000
45	A	47	VAL	0	0.010	0.006	19.684	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.752	0.864	20.116	0.241	0.241	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.020	0.003	16.658	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.040	-0.004	15.732	0.028	0.028	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.013	-0.013	14.545	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.819	-0.908	14.431	-0.363	-0.363	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.014	0.024	14.096	-0.063	-0.063	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.015	0.002	14.106	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.002	0.009	15.180	0.042	0.042	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.036	-0.030	16.253	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.036	0.017	18.443	0.022	0.022	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.808	-0.887	15.954	-0.612	-0.612	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.027	-0.033	17.285	0.032	0.032	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.873	-0.956	18.960	-0.317	-0.317	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.024	0.016	16.797	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.042	0.014	14.747	-0.037	-0.037	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.837	0.910	15.688	0.311	0.311	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.052	-0.040	18.432	0.010	0.010	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.010	0.011	13.661	0.025	0.025	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.026	-0.001	14.200	-0.022	-0.022	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.894	0.962	16.626	0.334	0.334	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.041	-0.013	19.362	0.048	0.048	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.001	-0.006	19.371	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.004	0.004	15.585	0.038	0.038	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.895	0.941	19.294	0.233	0.233	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.042	-0.006	17.964	0.023	0.023	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.893	-0.942	18.895	-0.112	-0.112	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.017	-0.006	16.520	0.021	0.021	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.019	-0.012	11.730	-0.031	-0.031	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.005	0.005	11.593	0.046	0.046	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.014	0.000	9.864	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	78	HIS	0	-0.068	-0.035	7.253	0.222	0.222	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.047	-0.020	4.475	0.369	0.510	-0.001	-0.014	-0.125	0.000
78	A	80	ARG	1	0.902	0.926	2.183	0.417	-6.699	13.815	-3.250	-3.449	0.005
79	A	81	GLN	0	0.031	0.020	7.097	0.474	0.474	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.037	0.015	9.643	0.012	0.012	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.049	-0.038	11.059	0.019	0.019	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.041	-0.016	13.985	0.003	0.003	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.024	-0.004	15.958	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	86	LYN	0	0.033	0.018	18.859	-0.020	-0.020	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.028	0.021	18.769	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.025	0.014	20.017	0.017	0.017	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.039	0.001	18.813	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.008	-0.002	19.672	-0.013	-0.013	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.006	-0.021	18.638	0.038	0.038	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.032	-0.004	14.067	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	93	HIS	0	-0.014	0.020	12.257	0.033	0.033	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.013	-0.010	12.737	-0.105	-0.105	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.003	-0.002	14.858	-0.006	-0.006	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.041	0.011	18.528	0.016	0.016	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.805	0.888	21.209	0.046	0.046	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.918	-0.935	24.513	-0.026	-0.026	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.041	0.016	26.863	0.008	0.008	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.013	-0.006	28.350	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	GLY	0	0.003	0.018	30.748	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.825	0.920	25.875	0.027	0.027	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.025	0.007	23.293	0.004	0.004	0.000	0.000	0.000	0.000
102	A	104	TRP	0	0.021	0.003	21.636	0.005	0.005	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.026	-0.034	15.635	-0.025	-0.025	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.013	-0.011	16.121	0.042	0.042	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.029	0.011	10.997	-0.072	-0.072	0.000	0.000	0.000	0.000
106	A	108	HIS	0	-0.009	0.031	12.577	0.023	0.023	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.005	0.014	7.027	0.293	0.293	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.032	-0.011	10.128	0.127	0.127	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.043	-0.024	11.970	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.021	-0.011	15.313	0.030	0.030	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.031	0.014	18.870	-0.029	-0.029	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.955	-0.988	21.886	0.140	0.140	0.000	0.000	0.000	0.000
113	A	115	PHE	0	-0.012	0.001	22.462	0.002	0.002	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.024	0.004	24.538	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.014	0.022	25.513	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.946	0.956	28.274	-0.096	-0.096	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.013	0.000	31.040	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	GLY	0	-0.005	-0.008	31.220	0.001	0.001	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.069	-0.030	31.438	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.033	-0.016	27.100	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.924	0.948	28.453	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.018	0.000	24.170	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.064	-0.034	24.659	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.022	0.017	22.663	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.933	-0.983	22.698	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.048	-0.010	17.438	0.023	0.023	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.845	-0.927	18.481	0.161	0.161	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.046	-0.065	15.208	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.744	-0.851	17.681	-0.035	-0.035	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.005	0.004	20.412	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.004	-0.010	19.414	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.006	0.004	19.401	0.001	0.001	0.000	0.000	0.000	0.000
133	A	135	CYS	0	-0.026	-0.016	21.091	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.833	-0.900	24.645	0.111	0.111	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.037	0.014	20.506	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.014	0.006	23.526	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	139	ASN	0	0.001	-0.005	25.942	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.778	0.901	26.320	-0.141	-0.141	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.035	0.028	25.474	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.953	0.985	28.810	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.889	0.939	31.392	-0.060	-0.060	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.040	-0.018	31.701	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	145	PHE	0	-0.012	-0.003	29.882	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.033	-0.007	33.127	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.932	-0.965	35.419	0.002	0.002	0.000	0.000	0.000	0.000
146	A	148	PRO	0	-0.030	-0.023	32.213	0.005	0.005	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.011	0.010	30.863	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.003	-0.012	30.369	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.089	0.033	24.219	0.006	0.006	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.866	-0.945	27.034	0.078	0.078	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.077	-0.022	28.676	0.008	0.008	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.017	-0.015	25.009	0.006	0.006	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.034	0.017	22.670	0.010	0.010	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.010	0.002	25.062	0.019	0.019	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.024	0.003	26.561	0.012	0.012	0.000	0.000	0.000	0.000
156	A	158	LEU	0	-0.013	0.002	21.432	0.007	0.007	0.000	0.000	0.000	0.000
157	A	159	ILE	0	0.026	0.013	22.132	0.022	0.022	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.031	-0.012	23.200	0.016	0.016	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.027	-0.017	23.307	0.008	0.008	0.000	0.000	0.000	0.000
160	A	162	CYS	0	-0.025	0.003	19.183	0.015	0.015	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.883	-0.953	20.378	0.314	0.314	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.952	-0.988	22.621	0.167	0.167	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.077	-0.060	19.803	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.903	0.969	18.339	-0.411	-0.411	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.914	0.980	19.514	-0.191	-0.191	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.860	0.918	21.577	-0.190	-0.190	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.029	0.032	18.172	-0.017	-0.017	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.049	0.005	11.452	0.013	0.013	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.027	-0.016	14.606	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.079	0.057	9.990	-0.068	-0.068	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.015	-0.005	12.117	-0.053	-0.053	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.019	0.015	8.943	0.032	0.032	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.012	-0.016	13.304	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	176	SER	0	0.024	0.009	16.846	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.802	-0.901	18.817	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.029	-0.035	20.621	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.923	-0.936	21.716	-0.042	-0.042	0.000	0.000	0.000	0.000
178	A	180	TRP	0	0.011	-0.004	19.921	0.006	0.006	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.046	-0.025	13.137	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.009	-0.017	17.026	0.035	0.035	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.002	0.004	12.796	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.040	0.002	13.812	-0.029	-0.029	0.000	0.000	0.000	0.000
183	A	185	CYS	0	-0.032	0.015	12.732	0.161	0.161	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.005	-0.006	12.770	-0.144	-0.144	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.117	-0.048	10.201	0.039	0.039	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.969	0.968	5.947	-2.491	-2.491	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.033	0.020	7.472	0.354	0.354	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.009	0.006	7.947	-0.222	-0.222	0.000	0.000	0.000	0.000
189	A	191	TYR	0	0.024	-0.002	8.971	-0.046	-0.046	0.000	0.000	0.000	0.000
190	A	192	ILE	0	0.030	0.013	10.966	0.020	0.020	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.021	-0.001	13.209	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.903	0.965	14.402	0.210	0.210	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.828	0.887	18.116	-0.047	-0.047	0.000	0.000	0.000	0.000
194	A	196	ALA	0	0.002	0.046	21.856	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.050	-0.029	24.247	0.014	0.014	0.000	0.000	0.000	0.000
196	A	198	PHE	0	-0.024	-0.032	19.578	0.007	0.007	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.037	0.024	20.584	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	200	PRO	0	-0.056	-0.035	17.898	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.008	0.007	13.316	0.023	0.023	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.862	0.917	10.990	0.699	0.699	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.017	0.010	6.823	0.033	0.033	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.897	0.937	6.284	0.893	0.893	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.758	-0.874	1.707	-10.440	-28.036	34.575	-9.360	-7.620	-0.072
204	A	206	ALA	0	-0.047	-0.018	3.400	1.590	1.564	-0.007	0.316	-0.283	0.000
205	A	207	ASP	-1	-0.870	-0.941	5.441	-0.440	-0.440	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.026	0.000	4.723	0.039	0.106	-0.001	-0.002	-0.063	0.000
207	A	209	THR	0	-0.036	-0.013	7.141	-0.103	-0.103	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.029	0.013	7.317	0.084	0.084	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.827	-0.899	9.959	-0.654	-0.654	0.000	0.000	0.000	0.000
210	A	212	PHE	0	0.029	0.004	10.247	0.032	0.032	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.027	-0.021	15.180	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.000	-0.010	18.890	0.003	0.003	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.905	-0.946	21.631	-0.130	-0.130	0.000	0.000	0.000	0.000
214	A	216	THR	0	-0.056	-0.024	23.337	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.042	-0.040	25.586	0.013	0.013	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.032	-0.034	26.647	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.912	-0.952	27.420	-0.034	-0.034	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.780	-0.869	22.217	-0.118	-0.118	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.026	-0.013	19.934	0.011	0.011	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.024	-0.010	15.206	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.027	-0.016	13.394	0.012	0.012	0.000	0.000	0.000	0.000
222	A	224	VAL	0	-0.013	0.010	8.346	-0.050	-0.050	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.004	-0.008	8.786	0.135	0.135	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.023	0.016	3.539	-0.541	-0.416	0.004	-0.036	-0.093	0.000
225	A	227	THR	0	0.014	0.012	3.018	-2.597	-1.069	0.417	-0.809	-1.137	0.010
226	A	228	GLU	-1	-0.970	-1.000	2.378	-1.715	1.289	0.873	-1.690	-2.187	-0.013
227	A	229	PRO	0	-0.003	0.000	4.426	-0.539	-0.319	-0.001	-0.018	-0.201	0.000
228	A	230	LEU	0	0.000	0.013	2.154	-0.831	-0.634	2.134	-0.611	-1.721	-0.005
229	A	231	THR	0	-0.054	-0.021	5.782	-0.357	-0.357	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.973	-0.985	9.493	0.274	0.274	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.014	-0.021	11.196	0.053	0.053	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.874	-0.925	13.230	-0.092	-0.092	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.070	-0.040	15.474	0.032	0.032	0.000	0.000	0.000	0.000
234	A	236	TRP	0	0.034	0.003	7.452	0.081	0.081	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.022	0.011	12.970	0.016	0.016	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.021	-0.028	9.829	0.116	0.116	0.000	0.000	0.000	0.000
237	A	239	GLN	0	0.002	0.005	11.987	-0.115	-0.115	0.000	0.000	0.000	0.000
238	A	240	GLN	0	-0.035	-0.014	13.006	0.118	0.118	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.021	-0.018	15.633	-0.035	-0.035	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.040	-0.027	16.566	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.897	-0.944	16.599	0.413	0.413	0.000	0.000	0.000	0.000
242	A	244	TRP	0	0.014	-0.001	16.332	0.060	0.060	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.023	-0.019	16.149	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.031	0.006	17.600	0.002	0.002	0.000	0.000	0.000	0.000
245	A	247	TRP	0	-0.010	0.001	14.729	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	248	TRP	0	0.085	0.008	18.932	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.025	0.034	21.196	0.008	0.008	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.010	0.009	18.070	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	251	GLU	-1	-0.791	-0.887	19.130	0.065	0.065	0.000	0.000	0.000	0.000
250	A	252	VAL	0	-0.052	-0.030	18.859	0.010	0.010	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.002	0.003	21.078	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.001	-0.014	22.490	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.974	1.004	20.320	-0.217	-0.217	0.000	0.000	0.000	0.000

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