FMO DATABASE

FMODB ID: 7GKNK

Calculation Name: 3DTE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DTE

Chain ID: A

ChEMBL ID:

UniProt ID: C1CZ84

Base Structure: X-ray

Registration Date: 2023-03-14

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	247
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2866985.120247
FMO2-HF: Nuclear repulsion	2773253.184715
FMO2-HF: Total energy	-93731.935532
FMO2-MP2: Total energy	-94005.050713

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:8:PRO)

Summations of interaction energy for fragment #1(A:8: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.
-9.467	-4.318	1.299	-2.704	-3.746	-0.006

Interaction energy analysis for fragmet #1(A:8:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.003 / q_NPA : -0.003

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	10	ALA	0	0.151	0.083	3.014	-5.013	-1.723	0.138	-1.854	-1.575	0.000
4	A	11	LEU	0	0.015	0.007	5.682	0.229	0.229	0.000	0.000	0.000	0.000
5	A	12	ALA	0	-0.065	-0.041	2.512	-0.057	0.479	0.954	-0.427	-1.063	-0.002
6	A	13	ALA	0	0.037	0.017	2.966	-0.732	0.425	0.196	-0.395	-0.958	-0.004
7	A	14	ALA	0	0.087	0.050	3.793	0.693	0.859	0.011	-0.028	-0.150	0.000
8	A	15	LYS	1	0.941	0.967	6.760	0.915	0.915	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.063	-0.009	5.097	0.302	0.302	0.000	0.000	0.000	0.000
10	A	17	ARG	1	0.928	0.941	7.120	1.010	1.010	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.013	0.014	9.573	0.211	0.211	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.821	0.881	8.230	0.447	0.447	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.879	-0.921	9.980	-0.618	-0.618	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.020	0.001	12.904	0.087	0.087	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.025	0.003	15.337	0.061	0.061	0.000	0.000	0.000	0.000
16	A	23	ALA	0	-0.028	-0.008	15.548	0.047	0.047	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.040	-0.016	16.779	0.043	0.043	0.000	0.000	0.000	0.000
18	A	25	TYR	0	0.002	-0.005	19.152	0.026	0.026	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.052	0.003	20.324	0.021	0.021	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.099	-0.046	20.759	0.023	0.023	0.000	0.000	0.000	0.000
21	A	28	GLY	0	-0.020	-0.001	22.532	0.016	0.016	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.032	0.002	25.127	0.007	0.007	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.036	-0.011	27.183	0.008	0.008	0.000	0.000	0.000	0.000
24	A	31	GLY	0	-0.008	-0.005	27.551	0.007	0.007	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.884	0.936	20.032	0.125	0.125	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.832	-0.911	26.602	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	34	THR	0	0.021	-0.021	29.231	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	35	HIS	0	0.031	0.015	30.424	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	36	SER	0	0.013	0.009	29.204	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.009	-0.006	24.763	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	38	MET	0	-0.044	-0.019	27.783	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.020	0.000	30.444	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.004	0.010	27.295	0.001	0.001	0.000	0.000	0.000	0.000
34	A	41	LEU	0	-0.064	-0.030	26.873	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	42	ASP	-1	-0.923	-0.951	28.183	-0.147	-0.147	0.000	0.000	0.000	0.000
36	A	43	GLY	0	-0.041	-0.019	29.866	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.018	0.012	27.002	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	45	THR	0	-0.075	-0.023	31.436	0.011	0.011	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.007	0.010	30.491	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.029	-0.027	33.391	0.009	0.009	0.000	0.000	0.000	0.000
41	A	48	PHE	0	-0.002	0.007	32.676	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	49	MET	0	0.007	0.001	35.740	0.007	0.007	0.000	0.000	0.000	0.000
43	A	50	PRO	0	0.001	0.001	37.117	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	51	MET	0	-0.012	0.015	31.847	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.002	0.005	36.105	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	53	GLN	0	-0.041	-0.041	34.358	0.003	0.003	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.964	1.006	28.343	0.163	0.163	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.882	-0.949	28.486	-0.116	-0.116	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.025	-0.013	29.052	0.008	0.008	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.068	-0.023	27.722	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	58	TYR	0	0.052	0.037	23.929	0.008	0.008	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.871	-0.920	27.413	-0.177	-0.177	0.000	0.000	0.000	0.000
53	A	60	PRO	0	0.057	0.015	25.804	0.009	0.009	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.954	-0.961	28.133	-0.180	-0.180	0.000	0.000	0.000	0.000
55	A	62	HIS	0	-0.121	-0.090	31.256	0.017	0.017	0.000	0.000	0.000	0.000
56	A	63	HIS	0	-0.035	0.005	29.722	0.005	0.005	0.000	0.000	0.000	0.000
57	A	64	VAL	0	0.007	-0.001	30.907	0.010	0.010	0.000	0.000	0.000	0.000
58	A	65	ILE	0	0.021	0.020	26.368	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.033	-0.029	29.988	0.015	0.015	0.000	0.000	0.000	0.000
60	A	67	ILE	0	0.013	0.006	28.757	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	68	ASN	0	0.036	-0.004	32.138	0.014	0.014	0.000	0.000	0.000	0.000
62	A	69	SER	0	-0.005	-0.022	34.312	0.002	0.002	0.000	0.000	0.000	0.000
63	A	70	GLN	0	-0.058	-0.030	36.976	0.003	0.003	0.000	0.000	0.000	0.000
64	A	71	VAL	0	-0.032	0.013	31.924	0.006	0.006	0.000	0.000	0.000	0.000
65	A	72	ARG	1	0.839	0.923	31.969	0.066	0.066	0.000	0.000	0.000	0.000
66	A	73	PRO	0	0.090	0.015	33.359	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.822	-0.912	29.240	-0.068	-0.068	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.961	0.964	28.578	0.085	0.085	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.014	0.027	28.516	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	77	ARG	1	0.800	0.904	26.934	0.081	0.081	0.000	0.000	0.000	0.000
71	A	78	PHE	0	-0.038	-0.025	20.788	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	79	THR	0	0.031	-0.006	24.528	-0.015	-0.015	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.021	0.016	25.495	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.014	0.012	22.147	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.035	-0.012	20.593	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.798	-0.918	21.247	-0.254	-0.254	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.032	0.000	21.859	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.053	-0.042	17.574	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	86	HIS	0	-0.030	-0.025	18.649	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.010	0.005	20.192	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.036	-0.020	18.168	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.042	-0.032	14.079	-0.038	-0.038	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.020	-0.021	17.043	-0.032	-0.032	0.000	0.000	0.000	0.000
84	A	91	GLY	0	-0.017	0.015	19.879	0.016	0.016	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.873	-0.929	14.780	-0.676	-0.676	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.871	-0.954	16.752	-0.448	-0.448	0.000	0.000	0.000	0.000
87	A	94	ASP	-1	-0.947	-0.971	12.800	-0.655	-0.655	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.064	-0.035	10.178	-0.138	-0.138	0.000	0.000	0.000	0.000
89	A	96	LEU	0	0.013	-0.005	12.748	-0.085	-0.085	0.000	0.000	0.000	0.000
90	A	97	SER	0	0.020	0.005	15.267	0.045	0.045	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.910	-0.946	9.771	-1.442	-1.442	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.135	-0.070	10.823	-0.091	-0.091	0.000	0.000	0.000	0.000
93	A	100	HIS	0	-0.011	-0.017	12.911	0.032	0.032	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.937	-0.947	13.340	-0.719	-0.719	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-1.033	-1.009	9.742	-1.512	-1.512	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.142	-0.086	9.723	0.062	0.062	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.869	-0.939	15.627	-0.344	-0.344	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.013	-0.002	19.255	0.013	0.013	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.863	-0.944	21.003	-0.271	-0.271	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.867	0.940	14.292	0.476	0.476	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.029	0.027	15.633	-0.049	-0.049	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.887	-0.941	17.189	-0.375	-0.375	0.000	0.000	0.000	0.000
103	A	110	GLN	0	-0.075	-0.041	17.541	-0.014	-0.014	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.035	-0.018	12.063	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	112	ILE	0	0.080	0.040	14.307	-0.038	-0.038	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.823	-0.893	16.183	-0.235	-0.235	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.069	-0.042	12.713	0.028	0.028	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.037	-0.021	9.858	0.015	0.015	0.000	0.000	0.000	0.000
109	A	116	CYS	0	0.031	0.025	13.711	0.027	0.027	0.000	0.000	0.000	0.000
110	A	117	ASN	0	-0.052	-0.031	16.860	0.056	0.056	0.000	0.000	0.000	0.000
111	A	118	VAL	0	-0.090	-0.054	11.132	0.038	0.038	0.000	0.000	0.000	0.000
112	A	119	GLY	0	0.047	0.016	14.616	0.019	0.019	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.022	0.013	16.055	0.037	0.037	0.000	0.000	0.000	0.000
114	A	121	ALA	0	-0.027	-0.018	16.543	0.029	0.029	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.006	0.006	14.651	0.030	0.030	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.045	0.032	16.755	0.026	0.026	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.048	-0.026	19.987	0.026	0.026	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.115	-0.047	19.674	0.031	0.031	0.000	0.000	0.000	0.000
119	A	126	PRO	0	0.039	0.032	18.639	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	127	ALA	0	0.029	0.004	15.513	0.022	0.022	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.852	-0.939	17.604	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	129	LEU	0	-0.012	0.006	20.868	0.016	0.016	0.000	0.000	0.000	0.000
123	A	130	ILE	0	0.004	-0.004	18.067	0.012	0.012	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.783	-0.880	18.335	0.086	0.086	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.838	-0.881	21.442	0.027	0.027	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.027	-0.026	24.563	0.005	0.005	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.033	-0.004	20.123	0.007	0.007	0.000	0.000	0.000	0.000
128	A	135	THR	0	-0.075	-0.023	24.415	0.012	0.012	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.767	0.861	26.406	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	137	PHE	0	-0.055	-0.044	28.295	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.070	0.052	26.756	0.002	0.002	0.000	0.000	0.000	0.000
132	A	139	PRO	0	-0.028	-0.027	23.428	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	140	THR	0	-0.009	-0.016	25.271	0.001	0.001	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.034	0.016	27.775	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	142	ARG	1	0.946	0.966	29.885	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.017	0.022	26.118	-0.009	-0.009	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.005	0.006	24.391	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.043	-0.029	26.788	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.782	-0.856	29.183	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	147	LEU	0	0.011	0.005	21.889	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.008	-0.002	26.524	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.823	0.889	27.926	0.003	0.003	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.836	0.900	28.272	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	151	ALA	0	0.019	0.018	24.826	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	152	ASP	-1	-0.936	-0.944	26.875	-0.070	-0.070	0.000	0.000	0.000	0.000
146	A	153	VAL	0	0.008	0.005	23.955	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.007	0.012	26.009	0.010	0.010	0.000	0.000	0.000	0.000
148	A	155	ALA	0	0.021	-0.017	25.996	0.002	0.002	0.000	0.000	0.000	0.000
149	A	156	THR	0	-0.021	-0.016	23.587	0.007	0.007	0.000	0.000	0.000	0.000
150	A	157	SER	0	0.037	0.018	21.677	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.069	0.020	20.963	0.000	0.000	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.095	-0.035	21.846	0.012	0.012	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.026	-0.030	17.384	0.013	0.013	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.049	0.044	17.225	0.013	0.013	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.027	0.005	17.523	0.018	0.018	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.050	-0.023	18.425	0.022	0.022	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.883	-0.911	12.489	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.844	0.913	13.433	-0.011	-0.011	0.000	0.000	0.000	0.000
159	A	166	THR	0	-0.040	-0.014	16.162	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.020	0.007	17.255	0.027	0.027	0.000	0.000	0.000	0.000
161	A	168	PRO	0	0.001	0.010	18.397	0.025	0.025	0.000	0.000	0.000	0.000
162	A	169	PRO	0	0.011	0.008	20.354	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	170	VAL	0	-0.014	-0.010	21.038	-0.020	-0.020	0.000	0.000	0.000	0.000
164	A	171	ILE	0	-0.053	-0.026	21.650	0.004	0.004	0.000	0.000	0.000	0.000
165	A	172	TYR	0	0.054	0.015	21.329	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	173	ALA	0	-0.009	-0.010	24.674	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	174	VAL	0	0.019	0.023	26.778	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	175	CYS	0	-0.021	-0.004	29.348	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.039	0.013	32.763	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.040	0.024	35.810	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	SER	0	0.002	-0.006	38.516	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	179	ARG	1	0.923	0.970	39.424	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	189	ALA	0	-0.047	-0.031	44.790	0.000	0.000	0.000	0.000	0.000	0.000
174	A	190	LYS	1	0.781	0.870	43.387	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	191	GLU	-1	-0.791	-0.857	39.318	0.016	0.016	0.000	0.000	0.000	0.000
176	A	192	LEU	0	-0.059	-0.022	35.929	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	193	THR	0	-0.006	-0.020	33.469	0.001	0.001	0.000	0.000	0.000	0.000
178	A	194	VAL	0	-0.016	-0.009	28.298	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	195	ARG	1	0.820	0.916	29.944	0.003	0.003	0.000	0.000	0.000	0.000
180	A	196	ALA	0	0.039	0.015	24.803	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	197	SER	0	-0.031	-0.032	24.125	0.010	0.010	0.000	0.000	0.000	0.000
182	A	198	SER	0	0.055	0.018	18.816	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	199	ALA	0	-0.023	0.005	18.761	0.000	0.000	0.000	0.000	0.000	0.000
184	A	200	SER	0	0.019	0.005	17.410	0.002	0.002	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.063	0.025	13.463	0.007	0.007	0.000	0.000	0.000	0.000
186	A	202	GLY	0	0.037	0.031	13.980	0.054	0.054	0.000	0.000	0.000	0.000
187	A	203	VAL	0	-0.057	-0.027	16.161	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.907	0.955	14.730	-0.343	-0.343	0.000	0.000	0.000	0.000
189	A	205	TYR	0	-0.004	0.009	19.407	-0.025	-0.025	0.000	0.000	0.000	0.000
190	A	206	SER	0	0.072	0.030	21.269	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	207	LEU	0	0.012	0.009	23.073	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	208	SER	0	0.038	0.016	25.795	-0.009	-0.009	0.000	0.000	0.000	0.000
193	A	209	ALA	0	0.080	0.046	26.755	0.001	0.001	0.000	0.000	0.000	0.000
194	A	210	GLY	0	-0.031	-0.013	28.712	0.000	0.000	0.000	0.000	0.000	0.000
195	A	211	THR	0	-0.072	-0.057	29.762	0.002	0.002	0.000	0.000	0.000	0.000
196	A	212	PRO	0	0.048	0.044	32.539	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	213	VAL	0	-0.042	-0.030	33.880	0.006	0.006	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.012	-0.002	36.538	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.842	-0.940	39.870	0.021	0.021	0.000	0.000	0.000	0.000
200	A	216	ASP	-1	-0.866	-0.920	41.501	0.040	0.040	0.000	0.000	0.000	0.000
201	A	217	HIS	0	-0.021	-0.008	34.081	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	218	PRO	0	0.055	0.009	36.364	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	219	ALA	0	0.018	0.009	34.660	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	220	ALA	0	-0.004	-0.005	36.657	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	221	LEU	0	-0.009	-0.002	39.648	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	222	ALA	0	0.043	0.052	37.957	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	223	LEU	0	0.074	0.010	37.648	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	224	ASP	-1	-0.847	-0.889	40.211	0.008	0.008	0.000	0.000	0.000	0.000
209	A	225	THR	0	-0.022	-0.039	43.160	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	226	ARG	1	0.817	0.912	41.743	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	227	LEU	0	0.013	0.009	41.886	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	228	PRO	0	-0.060	-0.044	37.209	0.002	0.002	0.000	0.000	0.000	0.000
213	A	229	LEU	0	-0.006	0.021	37.749	0.001	0.001	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.010	-0.010	35.894	0.001	0.001	0.000	0.000	0.000	0.000
215	A	231	GLN	0	-0.037	-0.011	36.007	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	232	ASP	-1	-0.873	-0.933	35.512	0.083	0.083	0.000	0.000	0.000	0.000
217	A	233	SER	0	-0.022	-0.025	35.026	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	234	TYR	0	-0.036	-0.034	33.632	0.007	0.007	0.000	0.000	0.000	0.000
219	A	235	VAL	0	0.040	0.008	28.085	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	236	PRO	0	-0.035	0.002	31.347	0.002	0.002	0.000	0.000	0.000	0.000
221	A	237	PHE	0	0.018	-0.014	26.422	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	238	ARG	1	0.908	0.950	29.807	-0.029	-0.029	0.000	0.000	0.000	0.000
223	A	239	SER	0	-0.033	-0.015	31.583	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	240	GLY	0	0.047	0.028	33.868	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	241	ARG	1	0.862	0.938	27.469	-0.119	-0.119	0.000	0.000	0.000	0.000
226	A	242	ARG	1	0.968	0.986	33.391	-0.054	-0.054	0.000	0.000	0.000	0.000
227	A	243	MET	0	-0.042	-0.005	27.034	0.005	0.005	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.013	0.003	31.917	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	245	ALA	0	-0.008	-0.005	29.666	0.010	0.010	0.000	0.000	0.000	0.000
230	A	246	TYR	0	0.023	0.032	30.649	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	247	VAL	0	-0.034	-0.011	30.647	0.004	0.004	0.000	0.000	0.000	0.000
232	A	248	ASP	-1	-0.834	-0.923	31.176	0.046	0.046	0.000	0.000	0.000	0.000
233	A	249	ALA	0	0.008	0.001	31.655	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	250	PHE	0	0.018	-0.004	32.876	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	251	PRO	0	-0.024	0.012	34.457	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	252	GLU	-1	-0.746	-0.868	33.662	-0.014	-0.014	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.897	0.938	34.146	0.024	0.024	0.000	0.000	0.000	0.000
238	A	254	GLN	0	-0.038	-0.024	38.039	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	255	ARG	1	0.839	0.909	31.197	0.020	0.020	0.000	0.000	0.000	0.000
240	A	256	VAL	0	0.005	0.003	34.067	0.001	0.001	0.000	0.000	0.000	0.000
241	A	257	LEU	0	-0.029	-0.002	28.836	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	258	VAL	0	-0.007	-0.006	29.520	0.002	0.002	0.000	0.000	0.000	0.000
243	A	259	SER	0	0.054	0.045	26.997	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	260	PHE	0	-0.034	-0.035	26.773	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	261	ALA	0	0.038	0.017	26.233	0.011	0.011	0.000	0.000	0.000	0.000
246	A	262	LEU	0	0.005	-0.014	23.651	-0.006	-0.006	0.000	0.000	0.000	0.000
247	A	263	PRO	0	0.007	0.013	25.615	0.019	0.019	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:8:PRO)