FMO DATABASE

FMODB ID: MMK6Z

Calculation Name: 3DTE-A-Xray312

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	251
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2884863.603423
FMO2-HF: Nuclear repulsion	2790791.613525
FMO2-HF: Total energy	-94071.989898
FMO2-MP2: Total energy	-94346.369756

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:7:ACE )

Summations of interaction energy for fragment #1(A:7:ACE )

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.
1.182	1.575	0.004	-0.295	-0.101	0.001

Interaction energy analysis for fragmet #1(A:7:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / 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	9	THR	0	0.026	-0.001	3.851	-0.022	0.371	0.004	-0.295	-0.101	0.001
4	A	10	ALA	0	0.168	0.087	6.154	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	11	LEU	0	0.002	0.003	7.934	0.160	0.160	0.000	0.000	0.000	0.000
6	A	12	ALA	0	-0.058	-0.043	7.121	0.146	0.146	0.000	0.000	0.000	0.000
7	A	13	ALA	0	0.039	0.018	4.979	0.201	0.201	0.000	0.000	0.000	0.000
8	A	14	ALA	0	0.086	0.047	6.920	0.187	0.187	0.000	0.000	0.000	0.000
9	A	15	LYS	1	0.924	0.961	10.513	0.354	0.354	0.000	0.000	0.000	0.000
10	A	16	ALA	0	-0.070	-0.017	8.793	0.048	0.048	0.000	0.000	0.000	0.000
11	A	17	ARG	1	1.013	1.014	10.246	-0.123	-0.123	0.000	0.000	0.000	0.000
12	A	18	MET	0	-0.017	0.012	11.924	0.014	0.014	0.000	0.000	0.000	0.000
13	A	19	ARG	1	0.900	0.936	12.314	0.138	0.138	0.000	0.000	0.000	0.000
14	A	20	GLU	-1	-0.913	-0.960	12.059	0.298	0.298	0.000	0.000	0.000	0.000
15	A	21	LEU	0	-0.009	0.006	15.656	0.001	0.001	0.000	0.000	0.000	0.000
16	A	22	ALA	0	0.019	0.003	18.003	0.000	0.000	0.000	0.000	0.000	0.000
17	A	23	ALA	0	-0.023	-0.009	18.655	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	24	SER	0	-0.030	-0.011	19.060	0.007	0.007	0.000	0.000	0.000	0.000
19	A	25	TYR	0	-0.030	-0.032	21.574	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	26	GLY	0	0.037	0.001	23.361	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	27	ALA	0	-0.101	-0.048	23.668	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	28	GLY	0	-0.013	0.004	25.448	0.001	0.001	0.000	0.000	0.000	0.000
23	A	29	LEU	0	-0.043	-0.009	27.698	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	30	PRO	0	-0.039	-0.004	30.187	0.002	0.002	0.000	0.000	0.000	0.000
25	A	31	GLY	0	-0.011	-0.009	31.123	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	32	ARG	1	0.897	0.941	23.946	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	33	ASP	-1	-0.821	-0.909	30.503	0.003	0.003	0.000	0.000	0.000	0.000
28	A	34	THR	0	0.027	-0.020	33.025	0.000	0.000	0.000	0.000	0.000	0.000
29	A	35	HIS	0	-0.019	-0.010	34.038	0.001	0.001	0.000	0.000	0.000	0.000
30	A	36	SER	0	0.054	0.028	32.839	0.002	0.002	0.000	0.000	0.000	0.000
31	A	37	LEU	0	-0.007	-0.003	28.296	0.002	0.002	0.000	0.000	0.000	0.000
32	A	38	MET	0	-0.028	-0.001	30.911	0.001	0.001	0.000	0.000	0.000	0.000
33	A	39	HIS	0	-0.013	0.004	33.587	0.000	0.000	0.000	0.000	0.000	0.000
34	A	40	GLY	0	0.015	0.018	29.978	0.002	0.002	0.000	0.000	0.000	0.000
35	A	41	LEU	0	-0.064	-0.033	29.402	0.002	0.002	0.000	0.000	0.000	0.000
36	A	42	ASP	-1	-0.921	-0.950	30.040	0.034	0.034	0.000	0.000	0.000	0.000
37	A	43	GLY	0	-0.053	-0.022	31.823	0.000	0.000	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.039	0.017	29.239	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	45	THR	0	-0.076	-0.020	33.777	0.000	0.000	0.000	0.000	0.000	0.000
40	A	46	LEU	0	0.009	0.010	33.594	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	47	THR	0	-0.039	-0.033	36.425	0.001	0.001	0.000	0.000	0.000	0.000
42	A	48	PHE	0	-0.002	0.010	36.424	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	49	MET	0	0.028	0.012	39.226	0.002	0.002	0.000	0.000	0.000	0.000
44	A	50	PRO	0	-0.022	-0.006	40.912	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	51	MET	0	-0.006	0.018	35.487	0.001	0.001	0.000	0.000	0.000	0.000
46	A	52	GLY	0	0.018	0.016	39.961	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	53	GLN	0	-0.046	-0.042	38.509	0.002	0.002	0.000	0.000	0.000	0.000
48	A	54	ARG	1	0.973	1.010	32.350	0.030	0.030	0.000	0.000	0.000	0.000
49	A	55	ASP	-1	-0.872	-0.933	32.503	-0.039	-0.039	0.000	0.000	0.000	0.000
50	A	56	GLY	0	0.040	-0.008	32.820	0.004	0.004	0.000	0.000	0.000	0.000
51	A	57	ALA	0	-0.071	-0.026	31.150	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	58	TYR	0	0.082	0.043	26.584	0.004	0.004	0.000	0.000	0.000	0.000
53	A	59	ASP	-1	-0.874	-0.907	30.349	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	60	PRO	0	0.059	0.015	28.232	0.003	0.003	0.000	0.000	0.000	0.000
55	A	61	GLU	-1	-0.954	-0.963	30.387	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	62	HIS	0	-0.117	-0.092	33.245	0.004	0.004	0.000	0.000	0.000	0.000
57	A	63	HIS	0	-0.022	0.007	31.718	0.002	0.002	0.000	0.000	0.000	0.000
58	A	64	VAL	0	0.005	-0.004	33.386	0.001	0.001	0.000	0.000	0.000	0.000
59	A	65	ILE	0	0.004	0.019	29.031	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	66	LEU	0	-0.026	-0.029	33.082	0.001	0.001	0.000	0.000	0.000	0.000
61	A	67	ILE	0	0.021	0.008	32.432	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	68	ASN	0	0.011	-0.032	35.840	0.004	0.004	0.000	0.000	0.000	0.000
63	A	69	SER	0	-0.052	-0.046	38.211	0.000	0.000	0.000	0.000	0.000	0.000
64	A	70	GLN	0	-0.015	-0.020	40.997	0.000	0.000	0.000	0.000	0.000	0.000
65	A	71	VAL	0	-0.048	0.014	36.519	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	72	ARG	1	0.928	0.953	37.146	0.035	0.035	0.000	0.000	0.000	0.000
67	A	73	PRO	0	0.104	0.025	37.615	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	74	GLU	-1	-0.884	-0.948	33.727	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	75	ARG	1	0.963	0.968	32.907	0.043	0.043	0.000	0.000	0.000	0.000
70	A	76	GLN	0	-0.004	0.022	32.707	0.000	0.000	0.000	0.000	0.000	0.000
71	A	77	ARG	1	0.823	0.929	30.872	0.012	0.012	0.000	0.000	0.000	0.000
72	A	78	PHE	0	-0.036	-0.025	25.235	0.002	0.002	0.000	0.000	0.000	0.000
73	A	79	THR	0	0.025	-0.006	28.552	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	80	LEU	0	0.006	0.011	29.314	0.000	0.000	0.000	0.000	0.000	0.000
75	A	81	ALA	0	0.011	0.010	25.990	0.003	0.003	0.000	0.000	0.000	0.000
76	A	82	HIS	0	-0.043	-0.015	24.364	0.003	0.003	0.000	0.000	0.000	0.000
77	A	83	GLU	-1	-0.816	-0.935	24.831	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	84	ILE	0	-0.050	-0.011	24.920	0.003	0.003	0.000	0.000	0.000	0.000
79	A	85	SER	0	-0.036	-0.029	21.064	0.006	0.006	0.000	0.000	0.000	0.000
80	A	86	HIS	0	-0.016	-0.010	21.642	0.000	0.000	0.000	0.000	0.000	0.000
81	A	87	ALA	0	0.016	0.006	22.918	0.002	0.002	0.000	0.000	0.000	0.000
82	A	88	LEU	0	-0.048	-0.022	20.608	0.007	0.007	0.000	0.000	0.000	0.000
83	A	89	LEU	0	-0.034	-0.030	16.815	0.007	0.007	0.000	0.000	0.000	0.000
84	A	90	LEU	0	-0.033	-0.027	19.293	0.003	0.003	0.000	0.000	0.000	0.000
85	A	91	GLY	0	-0.013	0.017	21.946	0.003	0.003	0.000	0.000	0.000	0.000
86	A	92	ASP	-1	-0.895	-0.947	15.877	0.113	0.113	0.000	0.000	0.000	0.000
87	A	93	ASP	-1	-0.884	-0.963	17.949	0.033	0.033	0.000	0.000	0.000	0.000
88	A	94	ASP	-1	-0.928	-0.961	13.137	0.164	0.164	0.000	0.000	0.000	0.000
89	A	95	LEU	0	-0.085	-0.045	11.832	-0.018	-0.018	0.000	0.000	0.000	0.000
90	A	96	LEU	0	0.009	-0.006	13.994	-0.043	-0.043	0.000	0.000	0.000	0.000
91	A	97	SER	0	0.018	0.007	15.565	-0.023	-0.023	0.000	0.000	0.000	0.000
92	A	98	ASP	-1	-0.887	-0.935	10.632	0.054	0.054	0.000	0.000	0.000	0.000
93	A	99	LEU	0	-0.152	-0.076	12.663	-0.071	-0.071	0.000	0.000	0.000	0.000
94	A	100	HIS	0	-0.024	-0.026	14.505	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	101	ASP	-1	-0.930	-0.939	13.307	-0.049	-0.049	0.000	0.000	0.000	0.000
96	A	102	GLU	-1	-1.037	-1.007	10.805	-0.485	-0.485	0.000	0.000	0.000	0.000
97	A	103	TYR	0	-0.159	-0.094	12.157	-0.046	-0.046	0.000	0.000	0.000	0.000
98	A	104	GLU	-1	-0.869	-0.941	17.412	-0.084	-0.084	0.000	0.000	0.000	0.000
99	A	105	GLY	0	0.006	-0.003	21.084	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	106	ASP	-1	-0.860	-0.945	23.507	-0.089	-0.089	0.000	0.000	0.000	0.000
101	A	107	ARG	1	0.868	0.938	17.672	0.224	0.224	0.000	0.000	0.000	0.000
102	A	108	LEU	0	0.039	0.030	17.905	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	109	GLU	-1	-0.871	-0.931	20.173	-0.074	-0.074	0.000	0.000	0.000	0.000
104	A	110	GLN	0	-0.055	-0.031	21.204	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	111	VAL	0	-0.036	-0.021	15.159	-0.009	-0.009	0.000	0.000	0.000	0.000
106	A	112	ILE	0	0.064	0.033	18.050	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	113	GLU	-1	-0.870	-0.924	19.592	-0.078	-0.078	0.000	0.000	0.000	0.000
108	A	114	THR	0	-0.050	-0.031	17.192	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	115	LEU	0	-0.042	-0.028	13.774	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	116	CYS	0	0.032	0.026	17.670	0.019	0.019	0.000	0.000	0.000	0.000
111	A	117	ASN	0	-0.033	-0.017	21.066	0.020	0.020	0.000	0.000	0.000	0.000
112	A	118	VAL	0	-0.100	-0.053	15.556	0.002	0.002	0.000	0.000	0.000	0.000
113	A	119	GLY	0	0.038	0.010	18.898	0.013	0.013	0.000	0.000	0.000	0.000
114	A	120	ALA	0	0.028	0.015	19.882	0.012	0.012	0.000	0.000	0.000	0.000
115	A	121	ALA	0	-0.028	-0.020	21.126	0.009	0.009	0.000	0.000	0.000	0.000
116	A	122	ALA	0	0.001	0.010	18.953	0.007	0.007	0.000	0.000	0.000	0.000
117	A	123	LEU	0	0.029	0.028	21.051	0.012	0.012	0.000	0.000	0.000	0.000
118	A	124	LEU	0	-0.058	-0.032	23.968	0.005	0.005	0.000	0.000	0.000	0.000
119	A	125	MET	0	-0.117	-0.046	24.353	0.002	0.002	0.000	0.000	0.000	0.000
120	A	126	PRO	0	0.054	0.032	22.758	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	127	ALA	0	0.021	-0.002	19.416	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	128	GLU	-1	-0.847	-0.932	21.491	0.039	0.039	0.000	0.000	0.000	0.000
123	A	129	LEU	0	-0.016	0.007	24.400	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	130	ILE	0	0.000	-0.009	22.690	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	131	ASP	-1	-0.826	-0.909	21.802	0.011	0.011	0.000	0.000	0.000	0.000
126	A	132	ASP	-1	-0.861	-0.913	25.046	0.011	0.011	0.000	0.000	0.000	0.000
127	A	133	LEU	0	-0.027	-0.023	28.421	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	134	LEU	0	-0.020	-0.002	24.103	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	135	THR	0	-0.074	-0.010	27.658	0.000	0.000	0.000	0.000	0.000	0.000
130	A	136	ARG	1	0.791	0.876	29.705	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	137	PHE	0	-0.057	-0.039	32.027	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	138	GLY	0	0.070	0.045	30.272	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	139	PRO	0	-0.023	-0.025	27.275	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	140	THR	0	-0.013	-0.018	29.128	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	141	GLY	0	0.044	0.017	32.049	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	142	ARG	1	0.952	0.973	34.240	0.013	0.013	0.000	0.000	0.000	0.000
137	A	143	ALA	0	0.030	0.024	30.346	0.002	0.002	0.000	0.000	0.000	0.000
138	A	144	LEU	0	-0.005	0.010	29.122	0.001	0.001	0.000	0.000	0.000	0.000
139	A	145	ALA	0	-0.036	-0.033	31.323	0.000	0.000	0.000	0.000	0.000	0.000
140	A	146	GLU	-1	-0.850	-0.906	33.200	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	147	LEU	0	-0.005	0.007	26.912	0.002	0.002	0.000	0.000	0.000	0.000
142	A	148	ALA	0	-0.007	-0.001	31.053	0.000	0.000	0.000	0.000	0.000	0.000
143	A	149	ARG	1	0.873	0.921	32.665	0.009	0.009	0.000	0.000	0.000	0.000
144	A	150	ARG	1	0.848	0.909	32.633	0.003	0.003	0.000	0.000	0.000	0.000
145	A	151	ALA	0	0.018	0.021	29.432	0.003	0.003	0.000	0.000	0.000	0.000
146	A	152	ASP	-1	-0.923	-0.946	31.438	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	153	VAL	0	-0.027	-0.017	28.742	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	154	SER	0	0.005	0.007	31.037	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	155	ALA	0	0.019	-0.022	30.919	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	156	THR	0	-0.046	-0.020	29.125	0.000	0.000	0.000	0.000	0.000	0.000
151	A	157	SER	0	0.052	0.038	26.572	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	158	ALA	0	0.072	0.019	25.871	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	159	LEU	0	-0.066	-0.034	26.596	0.000	0.000	0.000	0.000	0.000	0.000
154	A	160	TYR	0	-0.029	-0.033	22.527	0.000	0.000	0.000	0.000	0.000	0.000
155	A	161	ALA	0	0.052	0.047	22.006	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	162	LEU	0	0.016	0.004	22.104	0.001	0.001	0.000	0.000	0.000	0.000
157	A	163	ALA	0	-0.047	-0.033	23.126	0.002	0.002	0.000	0.000	0.000	0.000
158	A	164	GLU	-1	-0.960	-0.962	17.094	-0.118	-0.118	0.000	0.000	0.000	0.000
159	A	165	ARG	1	0.898	0.949	17.884	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	166	THR	0	-0.036	-0.012	20.235	0.015	0.015	0.000	0.000	0.000	0.000
161	A	167	ALA	0	0.013	0.004	20.710	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	168	PRO	0	-0.004	0.002	21.775	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	169	PRO	0	-0.002	0.021	24.304	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	170	VAL	0	0.021	-0.008	25.195	0.006	0.006	0.000	0.000	0.000	0.000
165	A	171	ILE	0	-0.070	-0.033	26.183	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	172	TYR	0	0.045	0.017	25.630	0.009	0.009	0.000	0.000	0.000	0.000
167	A	173	ALA	0	-0.032	-0.021	29.645	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	174	VAL	0	0.026	0.031	32.267	0.005	0.005	0.000	0.000	0.000	0.000
169	A	175	CYS	0	-0.028	-0.013	34.577	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	176	ALA	0	0.038	0.012	38.098	0.003	0.003	0.000	0.000	0.000	0.000
171	A	177	LEU	0	0.018	0.012	41.213	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	178	SER	0	0.015	0.006	44.178	0.000	0.000	0.000	0.000	0.000	0.000
173	A	179	ARG	1	0.927	0.971	45.063	0.025	0.025	0.000	0.000	0.000	0.000
174	A	180	NME	0	-0.009	0.009	46.260	0.001	0.001	0.000	0.000	0.000	0.000
175	A	188	ACE	0	-0.003	-0.014	53.395	0.000	0.000	0.000	0.000	0.000	0.000
176	A	189	ALA	0	-0.012	-0.005	49.903	0.000	0.000	0.000	0.000	0.000	0.000
177	A	190	LYS	1	0.874	0.944	48.874	0.022	0.022	0.000	0.000	0.000	0.000
178	A	191	GLU	-1	-0.805	-0.907	44.768	-0.037	-0.037	0.000	0.000	0.000	0.000
179	A	192	LEU	0	-0.064	-0.019	41.123	0.000	0.000	0.000	0.000	0.000	0.000
180	A	193	THR	0	-0.006	-0.013	39.204	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	194	VAL	0	0.001	0.004	33.796	0.001	0.001	0.000	0.000	0.000	0.000
182	A	195	ARG	1	0.860	0.937	35.571	0.041	0.041	0.000	0.000	0.000	0.000
183	A	196	ALA	0	0.028	0.005	30.281	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	197	SER	0	-0.014	-0.018	29.697	0.005	0.005	0.000	0.000	0.000	0.000
185	A	198	SER	0	0.043	0.015	23.851	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	199	ALA	0	-0.005	0.011	23.632	0.011	0.011	0.000	0.000	0.000	0.000
187	A	200	SER	0	0.010	0.004	21.910	-0.010	-0.010	0.000	0.000	0.000	0.000
188	A	201	ALA	0	0.065	0.035	17.852	-0.012	-0.012	0.000	0.000	0.000	0.000
189	A	202	GLY	0	0.002	0.010	18.290	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	203	VAL	0	-0.058	-0.026	20.313	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	204	LYS	1	0.948	0.971	18.818	0.186	0.186	0.000	0.000	0.000	0.000
192	A	205	TYR	0	-0.032	-0.007	24.243	0.001	0.001	0.000	0.000	0.000	0.000
193	A	206	SER	0	0.068	0.033	26.732	0.003	0.003	0.000	0.000	0.000	0.000
194	A	207	LEU	0	0.006	0.003	28.428	0.005	0.005	0.000	0.000	0.000	0.000
195	A	208	SER	0	0.043	0.012	31.506	0.002	0.002	0.000	0.000	0.000	0.000
196	A	209	ALA	0	0.081	0.050	32.447	0.006	0.006	0.000	0.000	0.000	0.000
197	A	210	GLY	0	-0.046	-0.033	34.481	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	211	THR	0	-0.094	-0.069	35.366	0.002	0.002	0.000	0.000	0.000	0.000
199	A	212	PRO	0	0.044	0.040	38.174	0.001	0.001	0.000	0.000	0.000	0.000
200	A	213	VAL	0	-0.048	-0.029	39.251	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	214	PRO	0	0.016	-0.001	41.894	0.002	0.002	0.000	0.000	0.000	0.000
202	A	215	ASP	-1	-0.848	-0.940	45.036	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	216	ASP	-1	-0.918	-0.962	47.037	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	217	HIS	0	-0.021	-0.006	38.975	0.002	0.002	0.000	0.000	0.000	0.000
205	A	218	PRO	0	0.054	0.008	40.983	0.001	0.001	0.000	0.000	0.000	0.000
206	A	219	ALA	0	0.007	0.006	39.577	0.001	0.001	0.000	0.000	0.000	0.000
207	A	220	ALA	0	-0.003	-0.007	41.539	0.001	0.001	0.000	0.000	0.000	0.000
208	A	221	LEU	0	-0.002	0.006	44.700	0.002	0.002	0.000	0.000	0.000	0.000
209	A	222	ALA	0	0.056	0.066	42.670	0.001	0.001	0.000	0.000	0.000	0.000
210	A	223	LEU	0	0.044	-0.003	43.236	0.001	0.001	0.000	0.000	0.000	0.000
211	A	224	ASP	-1	-0.970	-0.974	45.100	-0.019	-0.019	0.000	0.000	0.000	0.000
212	A	225	THR	0	0.007	-0.025	47.963	0.002	0.002	0.000	0.000	0.000	0.000
213	A	226	ARG	1	0.816	0.910	46.360	0.018	0.018	0.000	0.000	0.000	0.000
214	A	227	LEU	0	0.007	0.002	46.437	0.002	0.002	0.000	0.000	0.000	0.000
215	A	228	PRO	0	-0.066	-0.043	41.700	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	229	LEU	0	0.001	0.020	42.013	0.001	0.001	0.000	0.000	0.000	0.000
217	A	230	ALA	0	0.025	-0.005	39.743	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	231	GLN	0	-0.052	-0.019	40.013	0.003	0.003	0.000	0.000	0.000	0.000
219	A	232	ASP	-1	-0.883	-0.937	39.504	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	233	SER	0	-0.029	-0.021	39.160	0.001	0.001	0.000	0.000	0.000	0.000
221	A	234	TYR	0	-0.012	-0.006	38.087	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	235	VAL	0	0.027	0.000	33.034	0.000	0.000	0.000	0.000	0.000	0.000
223	A	236	PRO	0	-0.021	0.007	36.174	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	237	PHE	0	0.008	-0.018	31.647	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	238	ARG	1	0.941	0.982	35.976	0.066	0.066	0.000	0.000	0.000	0.000
226	A	239	SER	0	-0.037	-0.012	37.138	0.002	0.002	0.000	0.000	0.000	0.000
227	A	240	GLY	0	0.065	0.036	39.164	0.002	0.002	0.000	0.000	0.000	0.000
228	A	241	ARG	1	0.887	0.950	32.361	0.069	0.069	0.000	0.000	0.000	0.000
229	A	242	ARG	1	0.982	0.989	38.335	0.034	0.034	0.000	0.000	0.000	0.000
230	A	243	MET	0	-0.053	-0.009	31.397	0.001	0.001	0.000	0.000	0.000	0.000
231	A	244	PRO	0	0.022	0.009	36.544	0.000	0.000	0.000	0.000	0.000	0.000
232	A	245	ALA	0	0.001	-0.009	33.855	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	246	TYR	0	0.033	0.042	34.646	0.002	0.002	0.000	0.000	0.000	0.000
234	A	247	VAL	0	-0.023	-0.008	34.743	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	248	ASP	-1	-0.875	-0.942	35.160	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	249	ALA	0	0.021	0.002	36.006	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	250	PHE	0	0.025	0.001	37.381	0.003	0.003	0.000	0.000	0.000	0.000
238	A	251	PRO	0	-0.024	0.017	39.044	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	252	GLU	-1	-0.814	-0.919	38.850	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	253	ARG	1	0.944	0.973	39.069	0.021	0.021	0.000	0.000	0.000	0.000
241	A	254	GLN	0	0.009	-0.004	43.009	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	255	ARG	1	0.798	0.893	36.023	0.029	0.029	0.000	0.000	0.000	0.000
243	A	256	VAL	0	0.005	0.004	39.038	0.002	0.002	0.000	0.000	0.000	0.000
244	A	257	LEU	0	-0.024	0.007	34.021	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	258	VAL	0	-0.004	-0.003	34.394	0.003	0.003	0.000	0.000	0.000	0.000
246	A	259	SER	0	0.061	0.049	31.353	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	260	PHE	0	-0.045	-0.036	31.291	0.003	0.003	0.000	0.000	0.000	0.000
248	A	261	ALA	0	0.050	0.018	30.345	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	262	LEU	0	-0.007	-0.026	27.896	0.001	0.001	0.000	0.000	0.000	0.000
250	A	263	PRO	0	0.010	0.002	29.437	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	264	NME	0	-0.004	0.014	28.048	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:ACE )