FMO DATABASE

FMODB ID: MNR9Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3353900.399521
FMO2-HF: Nuclear repulsion	3256105.121263
FMO2-HF: Total energy	-97795.278258
FMO2-MP2: Total energy	-98083.730954

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.
-13.267	-6.121	11.56	-6.788	-11.919	-0.024

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 : -0.050 / q_NPA : -0.034

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	-0.006	-0.006	3.818	-1.287	-0.015	-0.019	-0.570	-0.684	0.000
4	A	6	LEU	0	-0.021	-0.024	4.535	-0.004	0.106	-0.001	-0.011	-0.098	0.000
5	A	7	GLY	0	0.003	-0.008	6.690	0.025	0.025	0.000	0.000	0.000	0.000
6	A	8	MET	0	-0.069	-0.018	10.187	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	9	SER	0	0.024	0.020	12.947	0.008	0.008	0.000	0.000	0.000	0.000
8	A	10	ALA	0	0.018	-0.010	16.462	0.012	0.012	0.000	0.000	0.000	0.000
9	A	11	ASN	0	-0.023	-0.021	19.045	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	12	VAL	0	0.039	0.036	21.989	0.004	0.004	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.037	-0.019	21.510	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	14	THR	0	0.003	0.006	17.898	0.000	0.000	0.000	0.000	0.000	0.000
13	A	15	ASP	-1	-0.833	-0.907	18.241	-0.150	-0.150	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.013	-0.005	12.086	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.012	0.006	14.076	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	18	PHE	0	0.040	0.015	8.195	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.009	-0.009	10.789	0.076	0.076	0.000	0.000	0.000	0.000
18	A	20	PHE	0	-0.020	-0.016	9.472	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	21	THR	0	-0.015	-0.001	10.777	0.084	0.084	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.016	0.014	12.703	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.014	0.000	14.247	0.008	0.008	0.000	0.000	0.000	0.000
22	A	24	MET	0	-0.037	-0.015	14.461	0.058	0.058	0.000	0.000	0.000	0.000
23	A	25	GLN	0	0.021	0.015	16.135	-0.031	-0.031	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.848	0.904	11.407	0.195	0.195	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.008	0.004	15.206	0.002	0.002	0.000	0.000	0.000	0.000
26	A	28	GLY	0	-0.004	-0.012	13.780	0.018	0.018	0.000	0.000	0.000	0.000
27	A	29	GLY	0	-0.010	-0.005	10.161	0.034	0.034	0.000	0.000	0.000	0.000
28	A	30	THR	0	-0.045	-0.025	9.086	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	31	GLY	0	-0.014	-0.008	11.750	0.061	0.061	0.000	0.000	0.000	0.000
30	A	32	PRO	0	-0.008	-0.008	15.456	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	33	HIS	0	-0.048	-0.028	12.499	0.079	0.079	0.000	0.000	0.000	0.000
32	A	34	ARG	1	0.837	0.885	10.801	0.569	0.569	0.000	0.000	0.000	0.000
33	A	35	ASP	-1	-0.824	-0.899	8.927	-0.834	-0.834	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.017	0.008	10.581	-0.085	-0.085	0.000	0.000	0.000	0.000
35	A	37	TRP	0	-0.036	-0.023	9.555	-0.279	-0.279	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.078	0.012	10.650	0.207	0.207	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.062	-0.026	10.219	-0.124	-0.124	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.006	0.003	13.024	0.070	0.070	0.000	0.000	0.000	0.000
39	A	41	PHE	0	0.014	0.006	14.989	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	42	TYR	0	-0.007	0.001	17.425	0.010	0.010	0.000	0.000	0.000	0.000
41	A	43	GLU	-1	-0.780	-0.855	20.833	-0.152	-0.152	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.021	0.025	23.975	0.009	0.009	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.963	0.960	24.795	0.053	0.053	0.000	0.000	0.000	0.000
44	A	46	GLY	0	-0.009	0.007	25.516	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.004	0.000	19.780	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.761	0.854	19.964	0.176	0.176	0.000	0.000	0.000	0.000
47	A	49	LEU	0	0.012	0.001	16.815	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	50	PHE	0	-0.030	-0.006	15.949	0.032	0.032	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.017	-0.017	14.964	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.808	-0.885	14.832	-0.336	-0.336	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.019	0.022	14.401	-0.087	-0.087	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.002	-0.006	14.723	-0.026	-0.026	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.004	0.012	15.307	0.061	0.061	0.000	0.000	0.000	0.000
54	A	56	SER	0	-0.008	-0.018	16.353	-0.029	-0.029	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.008	0.000	18.641	0.033	0.033	0.000	0.000	0.000	0.000
56	A	58	ASP	-1	-0.765	-0.859	15.971	-0.416	-0.416	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.039	-0.051	17.574	0.044	0.044	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.811	-0.910	19.378	-0.215	-0.215	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.011	0.012	17.442	0.010	0.010	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.050	0.024	15.120	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	63	ARG	1	0.818	0.890	15.923	0.226	0.226	0.000	0.000	0.000	0.000
62	A	64	LEU	0	-0.056	-0.042	18.660	0.020	0.020	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.006	0.011	13.561	0.024	0.024	0.000	0.000	0.000	0.000
64	A	66	GLN	0	-0.030	-0.013	14.145	0.019	0.019	0.000	0.000	0.000	0.000
65	A	67	ARG	1	0.867	0.952	16.481	0.221	0.221	0.000	0.000	0.000	0.000
66	A	68	PHE	0	-0.035	-0.011	19.104	0.030	0.030	0.000	0.000	0.000	0.000
67	A	69	PRO	0	0.013	0.003	18.939	-0.018	-0.018	0.000	0.000	0.000	0.000
68	A	70	ILE	0	-0.017	0.000	15.026	0.014	0.014	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.865	0.912	18.846	0.126	0.126	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.043	-0.005	17.602	0.007	0.007	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.854	-0.924	18.924	-0.079	-0.079	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.012	-0.005	16.730	0.013	0.013	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.023	-0.016	11.982	-0.023	-0.023	0.000	0.000	0.000	0.000
74	A	76	ILE	0	0.004	0.005	11.594	0.024	0.024	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.016	0.005	9.887	0.011	0.011	0.000	0.000	0.000	0.000
76	A	78	HIS	0	-0.070	-0.043	7.084	0.101	0.101	0.000	0.000	0.000	0.000
77	A	79	ILE	0	-0.023	-0.019	4.944	0.502	0.502	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.866	0.892	2.230	3.073	3.635	2.002	-0.917	-1.647	-0.001
79	A	81	GLN	0	0.008	0.022	7.166	0.260	0.260	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.034	0.011	9.654	0.068	0.068	0.000	0.000	0.000	0.000
81	A	83	ASN	0	-0.057	-0.043	11.035	0.053	0.053	0.000	0.000	0.000	0.000
82	A	84	VAL	0	-0.045	-0.020	13.956	0.052	0.052	0.000	0.000	0.000	0.000
83	A	85	GLY	0	-0.010	0.009	15.932	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	LYN	0	0.018	0.013	19.229	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	87	VAL	0	0.033	0.013	18.747	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	88	GLY	0	0.020	0.014	20.172	0.022	0.022	0.000	0.000	0.000	0.000
87	A	89	LEU	0	0.039	-0.001	18.928	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	90	SER	0	-0.007	0.004	19.913	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	91	ASN	0	-0.021	-0.036	18.604	0.030	0.030	0.000	0.000	0.000	0.000
90	A	92	THR	0	-0.035	-0.006	14.457	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	93	HIS	0	-0.009	0.034	12.308	0.040	0.040	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.011	-0.011	13.061	-0.094	-0.094	0.000	0.000	0.000	0.000
93	A	95	PHE	0	0.008	-0.004	14.861	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.038	0.007	18.527	0.016	0.016	0.000	0.000	0.000	0.000
95	A	97	ARG	1	0.772	0.863	21.211	0.125	0.125	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.897	-0.927	24.509	-0.057	-0.057	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.042	0.030	26.868	0.006	0.006	0.000	0.000	0.000	0.000
98	A	100	GLY	0	-0.012	-0.006	28.344	0.000	0.000	0.000	0.000	0.000	0.000
99	A	101	GLY	0	-0.023	-0.001	30.710	0.002	0.002	0.000	0.000	0.000	0.000
100	A	102	ARG	1	0.716	0.830	24.633	0.056	0.056	0.000	0.000	0.000	0.000
101	A	103	TYR	0	0.018	0.003	23.374	0.000	0.000	0.000	0.000	0.000	0.000
102	A	104	TRP	0	0.019	0.014	21.595	0.002	0.002	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.006	-0.023	15.687	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	106	PHE	0	-0.003	-0.005	16.113	0.032	0.032	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.024	0.013	10.974	-0.065	-0.065	0.000	0.000	0.000	0.000
106	A	108	HIS	0	-0.014	0.011	12.491	0.029	0.029	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.000	0.018	6.586	0.231	0.231	0.000	0.000	0.000	0.000
108	A	110	GLY	0	0.043	0.005	10.084	0.132	0.132	0.000	0.000	0.000	0.000
109	A	111	GLN	0	-0.037	-0.024	11.923	-0.126	-0.126	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.006	0.000	15.268	0.034	0.034	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.022	0.008	18.824	-0.022	-0.022	0.000	0.000	0.000	0.000
112	A	114	ASP	-1	-0.879	-0.951	21.841	0.030	0.030	0.000	0.000	0.000	0.000
113	A	115	PHE	0	0.020	0.010	22.384	0.008	0.008	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.031	0.008	24.492	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	117	PRO	0	-0.009	0.020	25.245	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.949	0.960	28.230	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.017	0.005	30.990	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	GLY	0	0.012	0.006	31.199	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.053	-0.029	31.528	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.038	-0.026	27.102	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.883	0.929	28.427	0.048	0.048	0.000	0.000	0.000	0.000
122	A	124	PRO	0	0.020	0.008	24.074	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	125	VAL	0	-0.056	-0.028	24.659	0.007	0.007	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.009	0.011	22.664	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.918	-0.972	22.676	-0.128	-0.128	0.000	0.000	0.000	0.000
126	A	128	THR	0	-0.025	0.010	17.272	0.014	0.014	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.868	-0.939	18.352	-0.029	-0.029	0.000	0.000	0.000	0.000
128	A	130	SER	0	-0.034	-0.050	15.180	0.001	0.001	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.713	-0.839	17.641	-0.120	-0.120	0.000	0.000	0.000	0.000
130	A	132	ALA	0	0.010	0.010	20.412	0.011	0.011	0.000	0.000	0.000	0.000
131	A	133	ALA	0	-0.003	-0.009	19.393	0.010	0.010	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.020	0.002	19.334	0.009	0.009	0.000	0.000	0.000	0.000
133	A	135	CYS	0	-0.030	-0.016	21.067	0.003	0.003	0.000	0.000	0.000	0.000
134	A	136	ASP	-1	-0.821	-0.883	24.615	0.014	0.014	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.033	0.014	20.478	0.005	0.005	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.031	0.015	23.491	0.003	0.003	0.000	0.000	0.000	0.000
137	A	139	ASN	0	-0.037	-0.021	25.920	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	140	ARG	1	0.691	0.807	26.302	-0.026	-0.026	0.000	0.000	0.000	0.000
139	A	141	VAL	0	0.031	0.022	25.443	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.907	0.958	28.784	0.031	0.031	0.000	0.000	0.000	0.000
141	A	143	ARG	1	0.893	0.941	31.370	0.000	0.000	0.000	0.000	0.000	0.000
142	A	144	ALA	0	-0.045	-0.017	31.628	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	PHE	0	0.006	0.000	30.303	0.003	0.003	0.000	0.000	0.000	0.000
144	A	146	PRO	0	-0.015	0.003	33.107	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.903	-0.950	35.404	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	148	PRO	0	-0.020	-0.015	32.217	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	VAL	0	-0.023	0.002	30.920	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.009	-0.007	30.353	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	VAL	0	0.070	0.028	24.123	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.872	-0.947	27.010	0.022	0.022	0.000	0.000	0.000	0.000
151	A	153	VAL	0	-0.070	-0.031	28.651	0.005	0.005	0.000	0.000	0.000	0.000
152	A	154	LEU	0	0.002	0.005	25.284	0.003	0.003	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.034	0.021	22.469	0.003	0.003	0.000	0.000	0.000	0.000
154	A	156	PRO	0	0.002	-0.004	25.028	0.009	0.009	0.000	0.000	0.000	0.000
155	A	157	VAL	0	-0.028	0.008	26.778	0.006	0.006	0.000	0.000	0.000	0.000
156	A	158	LEU	0	0.008	0.016	21.355	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	ILE	0	0.038	0.019	22.087	0.010	0.010	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.042	-0.028	23.158	0.010	0.010	0.000	0.000	0.000	0.000
159	A	161	ALA	0	-0.024	-0.009	23.331	0.004	0.004	0.000	0.000	0.000	0.000
160	A	162	CYS	0	-0.035	-0.008	19.061	0.001	0.001	0.000	0.000	0.000	0.000
161	A	163	ASP	-1	-0.821	-0.902	20.378	0.159	0.159	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.880	-0.903	22.621	0.047	0.047	0.000	0.000	0.000	0.000
163	A	165	TYR	0	-0.045	-0.061	19.829	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.856	0.933	18.046	-0.195	-0.195	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.913	0.978	19.514	-0.066	-0.066	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.741	0.861	21.545	-0.045	-0.045	0.000	0.000	0.000	0.000
167	A	169	GLY	0	0.024	0.029	18.125	-0.019	-0.019	0.000	0.000	0.000	0.000
168	A	170	VAL	0	-0.037	0.001	11.438	0.014	0.014	0.000	0.000	0.000	0.000
169	A	171	PHE	0	0.033	-0.009	14.605	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	172	ASN	0	0.087	0.060	9.060	-0.109	-0.109	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.000	-0.014	12.117	-0.068	-0.068	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.021	0.016	8.920	0.035	0.035	0.000	0.000	0.000	0.000
173	A	175	ILE	0	-0.015	-0.022	13.282	-0.049	-0.049	0.000	0.000	0.000	0.000
174	A	176	SER	0	0.027	0.000	16.830	0.005	0.005	0.000	0.000	0.000	0.000
175	A	177	ASP	-1	-0.763	-0.881	18.810	-0.057	-0.057	0.000	0.000	0.000	0.000
176	A	178	GLY	0	-0.009	-0.022	20.626	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	ASP	-1	-0.884	-0.893	21.722	-0.053	-0.053	0.000	0.000	0.000	0.000
178	A	180	TRP	0	0.005	-0.003	19.934	0.004	0.004	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.033	-0.008	12.989	-0.017	-0.017	0.000	0.000	0.000	0.000
180	A	182	PHE	0	0.007	-0.012	17.010	0.027	0.027	0.000	0.000	0.000	0.000
181	A	183	THR	0	-0.009	-0.001	12.757	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.045	0.002	13.765	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	185	CYS	0	-0.044	0.015	12.460	0.110	0.110	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.002	-0.010	12.778	-0.105	-0.105	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.103	-0.037	10.463	0.029	0.029	0.000	0.000	0.000	0.000
186	A	188	LYS	1	0.891	0.931	5.904	-1.711	-1.711	0.000	0.000	0.000	0.000
187	A	189	LEU	0	0.035	0.012	7.437	0.301	0.301	0.000	0.000	0.000	0.000
188	A	190	ALA	0	-0.014	0.003	7.856	-0.176	-0.176	0.000	0.000	0.000	0.000
189	A	191	TYR	0	0.020	0.001	8.946	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	192	ILE	0	0.011	0.011	10.728	0.017	0.017	0.000	0.000	0.000	0.000
191	A	193	THR	0	-0.027	-0.013	13.127	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.883	0.956	14.226	0.059	0.059	0.000	0.000	0.000	0.000
193	A	195	ARG	1	0.800	0.842	17.921	-0.042	-0.042	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.007	0.044	21.717	0.002	0.002	0.000	0.000	0.000	0.000
195	A	197	PRO	0	-0.041	-0.027	24.024	0.005	0.005	0.000	0.000	0.000	0.000
196	A	198	PHE	0	-0.027	-0.032	19.247	0.007	0.007	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.036	0.021	20.246	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	200	PRO	0	-0.051	-0.030	17.918	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.001	0.004	13.126	0.022	0.022	0.000	0.000	0.000	0.000
200	A	202	ARG	1	0.818	0.870	11.181	0.019	0.019	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.014	0.007	7.099	0.072	0.072	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.826	0.895	5.810	-1.375	-1.375	0.000	0.000	0.000	0.000
203	A	205	ASP	-1	-0.772	-0.851	2.886	-4.769	-2.240	1.270	-1.490	-2.309	-0.014
204	A	206	ALA	0	-0.028	-0.015	4.324	-0.241	-0.265	0.002	0.175	-0.153	0.000
205	A	207	ASP	-1	-0.860	-0.906	6.279	-0.469	-0.469	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.029	0.009	4.808	-0.225	-0.225	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.044	-0.022	7.162	0.378	0.378	0.000	0.000	0.000	0.000
208	A	210	VAL	0	0.027	0.013	7.075	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.774	-0.837	9.685	-0.052	-0.052	0.000	0.000	0.000	0.000
210	A	212	PHE	0	0.038	0.004	10.241	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	213	HIS	0	-0.052	-0.039	15.077	0.020	0.020	0.000	0.000	0.000	0.000
212	A	214	ALA	0	0.004	-0.009	18.838	0.004	0.004	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.889	-0.937	21.623	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	216	THR	0	-0.078	-0.045	23.360	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	217	THR	0	-0.055	-0.055	25.489	0.005	0.005	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.018	-0.023	26.660	0.000	0.000	0.000	0.000	0.000	0.000
217	A	219	ASP	-1	-0.904	-0.948	27.438	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.758	-0.839	22.211	-0.050	-0.050	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.026	-0.018	19.959	0.010	0.010	0.000	0.000	0.000	0.000
220	A	222	VAL	0	-0.026	-0.012	15.356	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	223	THR	0	-0.018	-0.002	13.459	0.017	0.017	0.000	0.000	0.000	0.000
222	A	224	VAL	0	0.000	0.014	8.332	-0.040	-0.040	0.000	0.000	0.000	0.000
223	A	225	ILE	0	0.007	-0.005	8.723	0.086	0.086	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.016	0.012	3.566	-0.482	-0.339	0.004	-0.036	-0.111	0.000
225	A	227	THR	0	0.024	0.017	2.944	-2.455	-0.935	0.553	-0.867	-1.206	0.011
226	A	228	GLU	-1	-0.886	-0.950	2.373	-2.780	-0.018	1.196	-1.616	-2.342	-0.009
227	A	229	PRO	0	0.008	0.006	3.811	-1.350	-1.001	0.006	-0.101	-0.254	0.000
228	A	230	LEU	0	0.006	0.014	2.026	-0.592	-2.700	6.548	-1.349	-3.091	-0.011
229	A	231	THR	0	-0.039	-0.009	4.726	0.351	0.382	-0.001	-0.006	-0.024	0.000
230	A	232	ASP	-1	-0.929	-0.967	8.376	0.264	0.264	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.046	-0.029	10.242	-0.022	-0.022	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.834	-0.928	11.757	0.065	0.065	0.000	0.000	0.000	0.000
233	A	235	ASN	0	-0.053	-0.025	14.410	0.006	0.006	0.000	0.000	0.000	0.000
234	A	236	TRP	0	0.019	0.000	7.327	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.032	0.006	12.182	0.013	0.013	0.000	0.000	0.000	0.000
236	A	238	LEU	0	-0.015	-0.024	9.823	0.054	0.054	0.000	0.000	0.000	0.000
237	A	239	GLN	0	0.002	0.004	11.958	-0.071	-0.071	0.000	0.000	0.000	0.000
238	A	240	GLN	0	-0.086	-0.061	12.972	0.081	0.081	0.000	0.000	0.000	0.000
239	A	241	SER	0	-0.037	-0.050	15.599	-0.021	-0.021	0.000	0.000	0.000	0.000
240	A	242	GLY	0	-0.047	-0.032	16.566	-0.039	-0.039	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.850	-0.892	16.526	0.247	0.247	0.000	0.000	0.000	0.000
242	A	244	TRP	0	0.011	-0.001	16.285	0.035	0.035	0.000	0.000	0.000	0.000
243	A	245	VAL	0	-0.019	-0.023	16.165	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	246	LEU	0	-0.022	0.010	17.572	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	247	TRP	0	0.003	0.003	14.695	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	248	TRP	0	0.075	0.009	18.920	-0.007	-0.007	0.000	0.000	0.000	0.000
247	A	249	GLY	0	0.024	0.031	21.201	0.008	0.008	0.000	0.000	0.000	0.000
248	A	250	GLY	0	0.007	0.010	18.073	0.002	0.002	0.000	0.000	0.000	0.000
249	A	251	GLU	-1	-0.762	-0.844	19.133	0.043	0.043	0.000	0.000	0.000	0.000
250	A	252	VAL	0	-0.046	-0.026	18.788	0.001	0.001	0.000	0.000	0.000	0.000
251	A	253	LEU	0	-0.020	-0.001	21.061	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	254	ALA	0	-0.003	-0.016	22.466	0.000	0.000	0.000	0.000	0.000	0.000
253	A	255	LYS	1	0.955	0.996	20.255	-0.140	-0.140	0.000	0.000	0.000	0.000

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