FMO DATABASE

FMODB ID: M3L8Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2866586.497117
FMO2-HF: Nuclear repulsion	2772856.353241
FMO2-HF: Total energy	-93730.143876
FMO2-MP2: Total energy	-94003.458225

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.
-7.979	-3.971	1.566	-2.397	-3.178	-0.007

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 : -0.009

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	0.173	0.089	3.265	-3.919	-1.416	0.046	-1.418	-1.131	0.001
4	A	11	LEU	0	0.005	0.004	5.886	0.237	0.237	0.000	0.000	0.000	0.000
5	A	12	ALA	0	-0.061	-0.044	2.250	0.010	0.337	1.394	-0.616	-1.105	-0.005
6	A	13	ALA	0	0.041	0.020	2.945	-0.574	0.430	0.117	-0.331	-0.790	-0.003
7	A	14	ALA	0	0.087	0.047	3.820	0.606	0.780	0.009	-0.032	-0.152	0.000
8	A	15	LYS	1	0.924	0.962	6.941	0.855	0.855	0.000	0.000	0.000	0.000
9	A	16	ALA	0	-0.067	-0.017	5.197	0.281	0.281	0.000	0.000	0.000	0.000
10	A	17	ARG	1	1.011	1.013	7.206	1.052	1.052	0.000	0.000	0.000	0.000
11	A	18	MET	0	-0.017	0.007	9.520	0.209	0.209	0.000	0.000	0.000	0.000
12	A	19	ARG	1	0.906	0.939	7.607	0.542	0.542	0.000	0.000	0.000	0.000
13	A	20	GLU	-1	-0.915	-0.960	10.222	-0.727	-0.727	0.000	0.000	0.000	0.000
14	A	21	LEU	0	-0.009	0.006	12.956	0.086	0.086	0.000	0.000	0.000	0.000
15	A	22	ALA	0	0.022	0.004	15.425	0.062	0.062	0.000	0.000	0.000	0.000
16	A	23	ALA	0	-0.025	-0.009	15.647	0.049	0.049	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.034	-0.012	16.897	0.043	0.043	0.000	0.000	0.000	0.000
18	A	25	TYR	0	-0.027	-0.032	19.195	0.029	0.029	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.039	0.002	20.389	0.022	0.022	0.000	0.000	0.000	0.000
20	A	27	ALA	0	-0.102	-0.049	20.781	0.024	0.024	0.000	0.000	0.000	0.000
21	A	28	GLY	0	-0.016	0.002	22.562	0.017	0.017	0.000	0.000	0.000	0.000
22	A	29	LEU	0	-0.042	-0.007	25.090	0.009	0.009	0.000	0.000	0.000	0.000
23	A	30	PRO	0	-0.042	-0.006	27.232	0.007	0.007	0.000	0.000	0.000	0.000
24	A	31	GLY	0	-0.008	-0.008	27.593	0.008	0.008	0.000	0.000	0.000	0.000
25	A	32	ARG	1	0.898	0.942	20.250	0.147	0.147	0.000	0.000	0.000	0.000
26	A	33	ASP	-1	-0.826	-0.912	26.664	-0.093	-0.093	0.000	0.000	0.000	0.000
27	A	34	THR	0	0.021	-0.022	29.310	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	35	HIS	0	0.018	0.003	30.516	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	36	SER	0	0.037	0.026	29.471	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	37	LEU	0	-0.013	-0.007	24.786	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	38	MET	0	-0.018	0.005	27.870	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	39	HIS	0	-0.020	-0.001	30.547	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	40	GLY	0	0.018	0.019	27.378	0.001	0.001	0.000	0.000	0.000	0.000
34	A	41	LEU	0	-0.064	-0.034	26.743	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	42	ASP	-1	-0.923	-0.951	28.172	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	43	GLY	0	-0.053	-0.023	29.834	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	44	ILE	0	0.037	0.017	27.063	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	45	THR	0	-0.073	-0.018	31.464	0.011	0.011	0.000	0.000	0.000	0.000
39	A	46	LEU	0	0.010	0.010	30.491	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	47	THR	0	-0.040	-0.033	33.475	0.010	0.010	0.000	0.000	0.000	0.000
41	A	48	PHE	0	-0.002	0.010	32.983	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	49	MET	0	0.025	0.012	35.945	0.007	0.007	0.000	0.000	0.000	0.000
43	A	50	PRO	0	-0.021	-0.007	37.325	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	51	MET	0	-0.008	0.018	32.030	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	52	GLY	0	0.018	0.016	36.331	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	53	GLN	0	-0.046	-0.042	34.391	0.005	0.005	0.000	0.000	0.000	0.000
47	A	54	ARG	1	0.973	1.010	29.150	0.157	0.157	0.000	0.000	0.000	0.000
48	A	55	ASP	-1	-0.869	-0.932	28.650	-0.119	-0.119	0.000	0.000	0.000	0.000
49	A	56	GLY	0	0.036	-0.010	29.230	0.008	0.008	0.000	0.000	0.000	0.000
50	A	57	ALA	0	-0.070	-0.026	27.857	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	58	TYR	0	0.075	0.041	24.207	0.007	0.007	0.000	0.000	0.000	0.000
52	A	59	ASP	-1	-0.866	-0.903	27.546	-0.177	-0.177	0.000	0.000	0.000	0.000
53	A	60	PRO	0	0.059	0.015	26.069	0.009	0.009	0.000	0.000	0.000	0.000
54	A	61	GLU	-1	-0.953	-0.963	28.210	-0.177	-0.177	0.000	0.000	0.000	0.000
55	A	62	HIS	0	-0.119	-0.092	31.328	0.018	0.018	0.000	0.000	0.000	0.000
56	A	63	HIS	0	-0.024	0.006	30.093	0.003	0.003	0.000	0.000	0.000	0.000
57	A	64	VAL	0	0.004	-0.004	31.005	0.010	0.010	0.000	0.000	0.000	0.000
58	A	65	ILE	0	0.003	0.019	26.169	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	66	LEU	0	-0.027	-0.030	30.097	0.015	0.015	0.000	0.000	0.000	0.000
60	A	67	ILE	0	0.027	0.011	28.906	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	68	ASN	0	0.005	-0.032	32.297	0.014	0.014	0.000	0.000	0.000	0.000
62	A	69	SER	0	-0.050	-0.046	34.500	0.004	0.004	0.000	0.000	0.000	0.000
63	A	70	GLN	0	-0.015	-0.020	37.169	0.002	0.002	0.000	0.000	0.000	0.000
64	A	71	VAL	0	-0.047	0.014	32.559	0.006	0.006	0.000	0.000	0.000	0.000
65	A	72	ARG	1	0.929	0.954	32.525	0.070	0.070	0.000	0.000	0.000	0.000
66	A	73	PRO	0	0.103	0.024	33.496	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	74	GLU	-1	-0.885	-0.948	29.236	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	75	ARG	1	0.962	0.968	28.700	0.085	0.085	0.000	0.000	0.000	0.000
69	A	76	GLN	0	0.002	0.023	28.704	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	77	ARG	1	0.821	0.929	26.676	0.094	0.094	0.000	0.000	0.000	0.000
71	A	78	PHE	0	-0.038	-0.026	20.928	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	79	THR	0	0.025	-0.006	24.689	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	80	LEU	0	0.008	0.012	25.652	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	81	ALA	0	0.015	0.011	22.191	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	82	HIS	0	-0.042	-0.015	20.495	-0.031	-0.031	0.000	0.000	0.000	0.000
76	A	83	GLU	-1	-0.821	-0.936	21.387	-0.257	-0.257	0.000	0.000	0.000	0.000
77	A	84	ILE	0	-0.049	-0.010	21.948	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	85	SER	0	-0.036	-0.028	17.704	-0.024	-0.024	0.000	0.000	0.000	0.000
79	A	86	HIS	0	-0.016	-0.009	18.730	-0.053	-0.053	0.000	0.000	0.000	0.000
80	A	87	ALA	0	0.010	0.003	20.281	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	88	LEU	0	-0.045	-0.020	18.190	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	89	LEU	0	-0.035	-0.029	14.218	-0.040	-0.040	0.000	0.000	0.000	0.000
83	A	90	LEU	0	-0.036	-0.028	17.096	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	91	GLY	0	-0.015	0.016	19.934	0.016	0.016	0.000	0.000	0.000	0.000
85	A	92	ASP	-1	-0.893	-0.946	14.923	-0.681	-0.681	0.000	0.000	0.000	0.000
86	A	93	ASP	-1	-0.884	-0.963	16.737	-0.450	-0.450	0.000	0.000	0.000	0.000
87	A	94	ASP	-1	-0.928	-0.961	13.048	-0.677	-0.677	0.000	0.000	0.000	0.000
88	A	95	LEU	0	-0.084	-0.044	10.049	-0.148	-0.148	0.000	0.000	0.000	0.000
89	A	96	LEU	0	0.010	-0.006	12.786	-0.077	-0.077	0.000	0.000	0.000	0.000
90	A	97	SER	0	0.015	0.006	15.588	0.051	0.051	0.000	0.000	0.000	0.000
91	A	98	ASP	-1	-0.887	-0.935	10.199	-1.315	-1.315	0.000	0.000	0.000	0.000
92	A	99	LEU	0	-0.152	-0.076	10.809	-0.082	-0.082	0.000	0.000	0.000	0.000
93	A	100	HIS	0	-0.022	-0.025	13.032	0.041	0.041	0.000	0.000	0.000	0.000
94	A	101	ASP	-1	-0.933	-0.940	13.194	-0.702	-0.702	0.000	0.000	0.000	0.000
95	A	102	GLU	-1	-1.035	-1.007	9.962	-1.341	-1.341	0.000	0.000	0.000	0.000
96	A	103	TYR	0	-0.158	-0.094	9.545	0.129	0.129	0.000	0.000	0.000	0.000
97	A	104	GLU	-1	-0.871	-0.941	15.835	-0.332	-0.332	0.000	0.000	0.000	0.000
98	A	105	GLY	0	0.005	-0.003	19.460	0.014	0.014	0.000	0.000	0.000	0.000
99	A	106	ASP	-1	-0.859	-0.944	21.238	-0.255	-0.255	0.000	0.000	0.000	0.000
100	A	107	ARG	1	0.867	0.937	14.733	0.417	0.417	0.000	0.000	0.000	0.000
101	A	108	LEU	0	0.038	0.030	15.852	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	109	GLU	-1	-0.871	-0.931	17.418	-0.361	-0.361	0.000	0.000	0.000	0.000
103	A	110	GLN	0	-0.055	-0.031	17.209	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	111	VAL	0	-0.033	-0.020	12.160	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	112	ILE	0	0.061	0.032	14.552	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	113	GLU	-1	-0.870	-0.924	16.396	-0.243	-0.243	0.000	0.000	0.000	0.000
107	A	114	THR	0	-0.051	-0.031	12.876	0.026	0.026	0.000	0.000	0.000	0.000
108	A	115	LEU	0	-0.039	-0.026	10.156	0.007	0.007	0.000	0.000	0.000	0.000
109	A	116	CYS	0	0.028	0.024	13.914	0.021	0.021	0.000	0.000	0.000	0.000
110	A	117	ASN	0	-0.031	-0.017	17.104	0.048	0.048	0.000	0.000	0.000	0.000
111	A	118	VAL	0	-0.103	-0.054	11.411	0.037	0.037	0.000	0.000	0.000	0.000
112	A	119	GLY	0	0.039	0.015	14.762	0.015	0.015	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.028	0.015	16.174	0.035	0.035	0.000	0.000	0.000	0.000
114	A	121	ALA	0	-0.023	-0.018	16.637	0.027	0.027	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.001	0.008	14.771	0.027	0.027	0.000	0.000	0.000	0.000
116	A	123	LEU	0	0.031	0.029	16.832	0.024	0.024	0.000	0.000	0.000	0.000
117	A	124	LEU	0	-0.058	-0.032	20.068	0.026	0.026	0.000	0.000	0.000	0.000
118	A	125	MET	0	-0.116	-0.045	19.669	0.032	0.032	0.000	0.000	0.000	0.000
119	A	126	PRO	0	0.054	0.032	18.704	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	127	ALA	0	0.019	-0.003	15.561	0.023	0.023	0.000	0.000	0.000	0.000
121	A	128	GLU	-1	-0.847	-0.932	17.610	-0.086	-0.086	0.000	0.000	0.000	0.000
122	A	129	LEU	0	-0.010	0.007	20.859	0.017	0.017	0.000	0.000	0.000	0.000
123	A	130	ILE	0	-0.004	-0.008	18.280	0.014	0.014	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.828	-0.909	18.420	0.043	0.043	0.000	0.000	0.000	0.000
125	A	132	ASP	-1	-0.859	-0.912	21.418	0.007	0.007	0.000	0.000	0.000	0.000
126	A	133	LEU	0	-0.026	-0.024	24.565	0.007	0.007	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.029	-0.005	20.195	0.008	0.008	0.000	0.000	0.000	0.000
128	A	135	THR	0	-0.070	-0.009	24.402	0.013	0.013	0.000	0.000	0.000	0.000
129	A	136	ARG	1	0.791	0.876	26.363	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	137	PHE	0	-0.056	-0.038	28.285	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.066	0.044	26.720	0.003	0.003	0.000	0.000	0.000	0.000
132	A	139	PRO	0	-0.022	-0.025	23.519	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	140	THR	0	-0.012	-0.017	25.254	0.002	0.002	0.000	0.000	0.000	0.000
134	A	141	GLY	0	0.046	0.018	27.786	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	142	ARG	1	0.949	0.973	29.903	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	143	ALA	0	0.030	0.023	26.186	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.001	0.012	24.529	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	145	ALA	0	-0.040	-0.034	26.820	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	146	GLU	-1	-0.847	-0.905	28.901	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	147	LEU	0	-0.003	0.008	22.299	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.006	-0.001	26.563	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	149	ARG	1	0.869	0.919	27.985	0.015	0.015	0.000	0.000	0.000	0.000
143	A	150	ARG	1	0.852	0.911	28.284	0.015	0.015	0.000	0.000	0.000	0.000
144	A	151	ALA	0	0.017	0.020	24.892	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	152	ASP	-1	-0.923	-0.946	26.935	-0.074	-0.074	0.000	0.000	0.000	0.000
146	A	153	VAL	0	-0.027	-0.016	23.997	-0.010	-0.010	0.000	0.000	0.000	0.000
147	A	154	SER	0	0.005	0.008	26.105	0.010	0.010	0.000	0.000	0.000	0.000
148	A	155	ALA	0	0.022	-0.021	26.079	0.001	0.001	0.000	0.000	0.000	0.000
149	A	156	THR	0	-0.048	-0.021	23.721	0.005	0.005	0.000	0.000	0.000	0.000
150	A	157	SER	0	0.050	0.037	21.631	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	158	ALA	0	0.069	0.018	21.041	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.064	-0.033	21.899	0.011	0.011	0.000	0.000	0.000	0.000
153	A	160	TYR	0	-0.028	-0.033	17.351	0.013	0.013	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.053	0.048	17.257	0.011	0.011	0.000	0.000	0.000	0.000
155	A	162	LEU	0	0.015	0.003	17.557	0.014	0.014	0.000	0.000	0.000	0.000
156	A	163	ALA	0	-0.044	-0.033	18.345	0.020	0.020	0.000	0.000	0.000	0.000
157	A	164	GLU	-1	-0.961	-0.963	12.398	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	165	ARG	1	0.894	0.948	14.003	0.031	0.031	0.000	0.000	0.000	0.000
159	A	166	THR	0	-0.035	-0.011	16.153	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.012	0.004	17.211	0.026	0.026	0.000	0.000	0.000	0.000
161	A	168	PRO	0	-0.005	0.002	18.377	0.026	0.026	0.000	0.000	0.000	0.000
162	A	169	PRO	0	-0.003	0.019	20.295	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	170	VAL	0	0.019	-0.009	20.966	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	171	ILE	0	-0.069	-0.032	21.739	0.004	0.004	0.000	0.000	0.000	0.000
165	A	172	TYR	0	0.044	0.016	21.411	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	173	ALA	0	-0.031	-0.021	24.770	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	174	VAL	0	0.021	0.029	27.125	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	175	CYS	0	-0.024	-0.012	29.397	0.000	0.000	0.000	0.000	0.000	0.000
169	A	176	ALA	0	0.037	0.012	32.818	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	LEU	0	0.013	0.009	35.846	0.003	0.003	0.000	0.000	0.000	0.000
171	A	178	SER	0	-0.008	0.000	38.566	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	179	ARG	1	0.952	0.992	39.473	0.001	0.001	0.000	0.000	0.000	0.000
173	A	189	ALA	0	0.002	0.018	44.879	0.000	0.000	0.000	0.000	0.000	0.000
174	A	190	LYS	1	0.843	0.901	43.615	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	191	GLU	-1	-0.812	-0.910	39.340	0.015	0.015	0.000	0.000	0.000	0.000
176	A	192	LEU	0	-0.060	-0.018	35.986	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	193	THR	0	-0.005	-0.011	33.574	0.001	0.001	0.000	0.000	0.000	0.000
178	A	194	VAL	0	0.000	0.003	28.359	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	195	ARG	1	0.858	0.935	29.979	0.010	0.010	0.000	0.000	0.000	0.000
180	A	196	ALA	0	0.033	0.007	24.766	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	197	SER	0	-0.018	-0.021	24.169	0.008	0.008	0.000	0.000	0.000	0.000
182	A	198	SER	0	0.046	0.017	18.777	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	199	ALA	0	-0.005	0.012	18.805	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	200	SER	0	0.014	0.005	17.501	0.002	0.002	0.000	0.000	0.000	0.000
185	A	201	ALA	0	0.061	0.032	13.731	0.008	0.008	0.000	0.000	0.000	0.000
186	A	202	GLY	0	0.003	0.010	13.901	0.052	0.052	0.000	0.000	0.000	0.000
187	A	203	VAL	0	-0.061	-0.027	16.096	0.001	0.001	0.000	0.000	0.000	0.000
188	A	204	LYS	1	0.949	0.972	14.272	-0.356	-0.356	0.000	0.000	0.000	0.000
189	A	205	TYR	0	-0.028	-0.006	19.626	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	206	SER	0	0.067	0.032	21.440	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	207	LEU	0	0.005	0.003	23.231	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	208	SER	0	0.042	0.012	25.894	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	209	ALA	0	0.079	0.050	26.845	0.000	0.000	0.000	0.000	0.000	0.000
194	A	210	GLY	0	-0.047	-0.033	28.778	0.000	0.000	0.000	0.000	0.000	0.000
195	A	211	THR	0	-0.090	-0.068	29.842	0.002	0.002	0.000	0.000	0.000	0.000
196	A	212	PRO	0	0.041	0.039	32.644	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	213	VAL	0	-0.042	-0.026	34.046	0.005	0.005	0.000	0.000	0.000	0.000
198	A	214	PRO	0	0.012	-0.001	36.655	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	215	ASP	-1	-0.848	-0.940	39.994	0.018	0.018	0.000	0.000	0.000	0.000
200	A	216	ASP	-1	-0.921	-0.964	42.310	0.034	0.034	0.000	0.000	0.000	0.000
201	A	217	HIS	0	-0.018	-0.005	34.316	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	218	PRO	0	0.054	0.008	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	219	ALA	0	0.008	0.007	34.778	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	220	ALA	0	-0.002	-0.006	36.766	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	221	LEU	0	-0.008	0.003	39.747	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	222	ALA	0	0.052	0.065	38.055	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	223	LEU	0	0.050	-0.002	38.129	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	224	ASP	-1	-0.962	-0.971	40.276	0.005	0.005	0.000	0.000	0.000	0.000
209	A	225	THR	0	0.008	-0.023	43.242	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	226	ARG	1	0.819	0.911	41.804	0.004	0.004	0.000	0.000	0.000	0.000
211	A	227	LEU	0	0.009	0.002	41.991	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	228	PRO	0	-0.066	-0.042	37.481	0.002	0.002	0.000	0.000	0.000	0.000
213	A	229	LEU	0	0.003	0.020	37.777	0.001	0.001	0.000	0.000	0.000	0.000
214	A	230	ALA	0	0.016	-0.008	35.867	0.001	0.001	0.000	0.000	0.000	0.000
215	A	231	GLN	0	-0.045	-0.016	35.944	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	232	ASP	-1	-0.884	-0.937	35.449	0.076	0.076	0.000	0.000	0.000	0.000
217	A	233	SER	0	-0.029	-0.021	34.955	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	234	TYR	0	-0.014	-0.005	33.670	0.006	0.006	0.000	0.000	0.000	0.000
219	A	235	VAL	0	0.026	0.000	28.307	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	236	PRO	0	-0.019	0.008	31.525	0.003	0.003	0.000	0.000	0.000	0.000
221	A	237	PHE	0	0.009	-0.018	26.679	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	238	ARG	1	0.941	0.981	30.418	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	239	SER	0	-0.037	-0.013	32.102	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	240	GLY	0	0.064	0.036	34.044	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	241	ARG	1	0.887	0.950	27.935	-0.113	-0.113	0.000	0.000	0.000	0.000
226	A	242	ARG	1	0.978	0.987	33.587	-0.052	-0.052	0.000	0.000	0.000	0.000
227	A	243	MET	0	-0.048	-0.007	26.978	0.004	0.004	0.000	0.000	0.000	0.000
228	A	244	PRO	0	0.023	0.008	32.129	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	245	ALA	0	0.002	-0.008	29.598	0.010	0.010	0.000	0.000	0.000	0.000
230	A	246	TYR	0	0.033	0.042	30.579	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	247	VAL	0	-0.024	-0.009	30.575	0.003	0.003	0.000	0.000	0.000	0.000
232	A	248	ASP	-1	-0.877	-0.943	31.112	0.036	0.036	0.000	0.000	0.000	0.000
233	A	249	ALA	0	0.025	0.003	31.762	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	250	PHE	0	0.021	0.000	32.925	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	251	PRO	0	-0.025	0.015	34.496	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	252	GLU	-1	-0.809	-0.917	34.097	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	253	ARG	1	0.940	0.972	34.281	0.031	0.031	0.000	0.000	0.000	0.000
238	A	254	GLN	0	0.010	-0.004	38.030	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	255	ARG	1	0.798	0.894	31.108	0.024	0.024	0.000	0.000	0.000	0.000
240	A	256	VAL	0	0.010	0.005	34.099	0.001	0.001	0.000	0.000	0.000	0.000
241	A	257	LEU	0	-0.024	0.006	29.326	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	258	VAL	0	-0.002	-0.002	29.613	0.002	0.002	0.000	0.000	0.000	0.000
243	A	259	SER	0	0.054	0.047	27.131	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	260	PHE	0	-0.042	-0.034	26.885	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	261	ALA	0	0.048	0.017	26.229	0.010	0.010	0.000	0.000	0.000	0.000
246	A	262	LEU	0	-0.005	-0.020	23.567	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	263	PRO	0	0.010	0.013	25.574	0.018	0.018	0.000	0.000	0.000	0.000

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