FMO DATABASE

FMODB ID: G5YQ1

Calculation Name: 4N0V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N0V

Chain ID: A

ChEMBL ID:

UniProt ID: A1TY67

Base Structure: X-ray

Registration Date: 2023-09-21

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	OptAll
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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2418474.203852
FMO2-HF: Nuclear repulsion	2336148.549988
FMO2-HF: Total energy	-82325.653864
FMO2-MP2: Total energy	-82563.74564

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:1:MET)

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

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.
-42.123	-36.55	30.928	-14.638	-21.862	-0.089

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.020 / q_NPA : -0.010

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	3	ILE	0	0.000	0.001	3.873	0.129	1.858	-0.014	-0.875	-0.840	0.002
4	A	4	TYR	0	-0.040	-0.032	6.253	-0.001	-0.001	0.000	0.000	0.000	0.000
5	A	5	ASP	-1	-0.816	-0.907	9.822	0.127	0.127	0.000	0.000	0.000	0.000
6	A	6	THR	0	0.018	-0.005	12.283	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.801	-0.882	14.997	-0.072	-0.072	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.025	0.023	17.367	-0.001	-0.001	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.008	-0.005	17.573	0.016	0.016	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.028	0.009	17.592	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	ASN	0	0.069	0.018	15.822	0.051	0.051	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.001	-0.007	12.853	0.088	0.088	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.021	0.027	12.976	0.045	0.045	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.802	0.871	14.342	-0.381	-0.381	0.000	0.000	0.000	0.000
15	A	15	VAL	0	0.020	0.011	8.756	0.051	0.051	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.750	0.827	9.801	0.167	0.167	0.000	0.000	0.000	0.000
17	A	17	ILE	0	0.026	0.021	10.929	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.002	-0.005	10.390	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.007	-0.004	4.075	0.004	0.147	0.000	-0.018	-0.126	0.000
20	A	20	ALA	0	0.009	0.013	7.783	-0.098	-0.098	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.820	-0.859	10.534	0.341	0.341	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.728	0.888	7.335	-1.041	-1.041	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.002	0.017	8.064	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.027	-0.035	3.911	-0.182	-0.076	0.000	-0.018	-0.088	0.000
25	A	25	THR	0	0.044	0.009	4.929	-0.342	-0.318	-0.001	-0.001	-0.021	0.000
26	A	26	ASP	-1	-0.930	-0.964	6.573	-0.262	-0.262	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.815	0.916	2.815	-0.505	0.143	0.282	-0.165	-0.764	0.000
28	A	28	VAL	0	0.016	0.013	2.314	-4.547	-2.151	3.868	-2.153	-4.111	-0.022
29	A	29	VAL	0	-0.017	-0.003	3.689	-0.044	0.568	0.006	-0.155	-0.464	0.000
30	A	30	PHE	0	0.017	-0.005	6.237	-0.494	-0.494	0.000	0.000	0.000	0.000
31	A	31	VAL	0	-0.045	-0.017	8.036	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	PRO	0	-0.003	-0.013	10.659	0.104	0.104	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.018	0.023	13.078	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.831	-0.913	15.787	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.043	-0.036	17.818	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.094	-0.039	20.375	0.023	0.023	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.022	0.020	23.227	0.010	0.010	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.043	-0.019	22.852	0.000	0.000	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.859	-0.926	16.982	-0.341	-0.341	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.032	0.021	17.415	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	41	ARG	1	0.857	0.921	18.404	0.043	0.043	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.006	-0.003	18.916	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.006	-0.018	19.729	0.015	0.015	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.879	-0.939	16.684	-0.311	-0.311	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.011	0.012	13.512	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.866	0.924	15.147	0.071	0.071	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.062	-0.024	15.791	0.040	0.040	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.852	0.926	9.612	0.892	0.892	0.000	0.000	0.000	0.000
49	A	49	ASN	0	-0.007	-0.026	12.697	0.140	0.140	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.033	0.024	14.949	-0.028	-0.028	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.889	-0.942	17.545	0.207	0.207	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.066	-0.021	18.186	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.037	-0.014	16.502	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.050	0.035	13.546	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.033	-0.035	9.912	0.006	0.006	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.022	-0.023	9.195	0.111	0.111	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.002	0.025	2.762	-1.479	-0.660	0.559	-0.288	-1.090	0.001
58	A	58	GLU	-1	-0.762	-0.840	4.498	-1.937	-1.734	-0.001	-0.032	-0.170	0.000
59	A	59	LEU	0	0.015	0.011	2.683	-4.253	-1.458	1.631	-1.701	-2.725	-0.015
60	A	60	ASP	-1	-0.861	-0.936	1.934	-23.732	-26.795	15.217	-6.368	-5.786	-0.075
61	A	61	ASP	-1	-0.869	-0.906	4.733	0.224	0.301	-0.001	-0.022	-0.054	0.000
62	A	62	GLY	0	-0.026	-0.008	6.687	0.284	0.284	0.000	0.000	0.000	0.000
63	A	63	THR	0	-0.068	-0.058	7.611	0.214	0.214	0.000	0.000	0.000	0.000
64	A	64	CYS	0	-0.065	-0.018	7.103	0.073	0.073	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.014	-0.012	8.134	0.095	0.095	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.051	0.025	9.268	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.028	-0.033	12.057	0.154	0.154	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.006	0.010	12.742	0.116	0.116	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.001	-0.002	12.771	0.155	0.155	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.038	0.026	12.600	0.103	0.103	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.003	0.005	7.354	0.300	0.300	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.010	-0.028	8.291	0.504	0.504	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.864	-0.923	9.896	1.005	1.005	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.019	-0.012	2.461	-6.458	-8.369	8.050	-2.523	-3.616	0.019
75	A	75	LEU	0	0.014	-0.005	3.700	-0.120	0.293	0.019	-0.082	-0.350	0.000
76	A	76	ASP	-1	-0.711	-0.820	6.271	0.521	0.521	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.018	-0.001	9.401	-0.228	-0.228	0.000	0.000	0.000	0.000
78	A	78	VAL	0	-0.050	-0.022	4.696	-0.416	-0.232	0.002	-0.033	-0.152	0.000
79	A	79	PHE	0	-0.030	-0.009	2.357	-0.773	-0.375	1.311	-0.204	-1.505	0.001
80	A	80	ASP	-1	-0.878	-0.934	7.770	0.660	0.660	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.011	-0.004	11.060	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.011	-0.020	13.732	0.011	0.011	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.007	0.006	13.313	0.049	0.049	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.016	-0.007	11.232	-0.095	-0.095	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.021	-0.036	13.351	-0.073	-0.073	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.004	-0.004	16.014	-0.065	-0.065	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.024	0.011	17.583	0.060	0.060	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.023	-0.010	19.133	-0.036	-0.036	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.037	-0.001	22.477	0.009	0.009	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.968	0.983	24.086	-0.221	-0.221	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.760	-0.862	21.325	0.408	0.408	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.855	0.905	15.417	-0.763	-0.763	0.000	0.000	0.000	0.000
93	A	93	ALA	0	-0.029	-0.003	21.213	0.006	0.006	0.000	0.000	0.000	0.000
94	A	94	VAL	0	-0.020	-0.014	24.294	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.056	0.030	18.490	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.006	0.008	20.813	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	MET	0	-0.045	-0.014	21.686	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	98	MET	0	-0.025	-0.004	23.968	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	99	ASN	0	0.044	0.021	18.432	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.015	0.009	21.308	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.898	0.951	23.686	-0.240	-0.240	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.045	0.029	22.913	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.795	-0.883	19.416	0.395	0.395	0.000	0.000	0.000	0.000
104	A	104	SER	0	-0.073	-0.057	23.266	-0.022	-0.022	0.000	0.000	0.000	0.000
105	A	105	GLY	0	-0.005	0.007	26.458	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.000	-0.003	25.976	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	107	MET	0	0.000	0.018	20.657	-0.018	-0.018	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.002	-0.022	22.196	-0.022	-0.022	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.004	0.032	25.324	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	110	VAL	0	0.032	0.003	26.970	-0.017	-0.017	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.007	0.000	25.611	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.039	-0.023	26.420	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	TYR	0	0.009	-0.005	29.436	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.007	0.002	26.387	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	HIS	1	0.849	0.889	23.817	-0.071	-0.071	0.000	0.000	0.000	0.000
116	A	116	HIS	0	-0.001	0.020	29.306	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.023	-0.004	32.891	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.033	-0.011	31.894	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.951	0.970	32.664	0.012	0.012	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.024	0.020	29.620	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.042	-0.042	23.618	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.012	0.007	28.009	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	123	PRO	0	-0.004	0.003	30.498	0.003	0.003	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.897	-0.949	29.760	-0.038	-0.038	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.040	-0.027	24.664	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.789	-0.842	27.818	0.040	0.040	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.028	-0.027	29.684	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	TRP	0	-0.034	-0.026	31.652	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.070	-0.024	32.034	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.012	-0.008	34.331	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.081	0.030	35.986	0.007	0.007	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.899	-0.934	37.656	0.049	0.049	0.000	0.000	0.000	0.000
133	A	133	TRP	0	0.005	-0.004	31.002	0.005	0.005	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.041	0.011	33.354	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.041	-0.045	34.371	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.827	0.913	36.844	-0.079	-0.079	0.000	0.000	0.000	0.000
137	A	137	GLN	0	0.022	-0.005	31.734	0.011	0.011	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.821	0.927	33.083	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.804	-0.893	34.724	0.082	0.082	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.040	0.010	31.831	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.035	0.027	30.993	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.044	-0.050	31.936	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.032	-0.032	34.645	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	THR	0	-0.051	-0.027	28.704	0.006	0.006	0.000	0.000	0.000	0.000
145	A	145	MET	0	-0.077	-0.016	30.403	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.038	0.014	31.960	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.004	-0.007	29.574	0.008	0.008	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.010	-0.010	26.968	0.005	0.005	0.000	0.000	0.000	0.000
149	A	149	ASN	0	-0.019	0.001	30.811	0.006	0.006	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.865	-0.934	33.282	0.113	0.113	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.042	-0.016	29.109	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.039	-0.017	27.140	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.009	0.014	31.222	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-1.021	-1.001	33.537	0.133	0.133	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.107	-0.058	28.554	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.846	-0.890	26.527	0.165	0.165	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.003	-0.018	23.294	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.016	-0.026	23.519	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.037	-0.026	22.770	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.002	0.012	24.864	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.893	-0.950	25.805	0.244	0.244	0.000	0.000	0.000	0.000
162	A	162	ARG	1	0.771	0.871	17.980	-0.426	-0.426	0.000	0.000	0.000	0.000
163	A	163	PHE	0	0.001	0.012	16.282	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.063	-0.045	17.461	0.039	0.039	0.000	0.000	0.000	0.000
165	A	165	VAL	0	0.048	-0.002	14.896	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.000	0.009	16.601	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	167	ASP	-1	-0.743	-0.853	19.849	0.272	0.272	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.022	0.022	13.987	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	169	THR	0	-0.037	-0.027	18.118	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.015	0.008	19.661	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.051	-0.036	19.909	-0.026	-0.026	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.028	0.009	19.001	-0.027	-0.027	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.005	-0.003	21.157	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.008	-0.001	24.194	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.030	0.023	22.853	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	176	PHE	0	-0.002	-0.016	23.617	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.013	-0.002	25.516	-0.014	-0.014	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.752	-0.837	28.726	0.076	0.076	0.000	0.000	0.000	0.000
179	A	179	PHE	0	-0.045	-0.011	26.585	-0.012	-0.012	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.005	-0.012	28.795	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	181	LYS	1	0.809	0.904	30.400	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.036	-0.009	31.459	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.794	-0.895	32.650	0.069	0.069	0.000	0.000	0.000	0.000
184	A	184	ILE	0	0.056	0.021	29.810	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	PRO	0	-0.045	-0.025	34.158	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	186	GLY	0	0.037	0.014	36.743	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	HIS	0	-0.011	-0.006	38.261	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	188	LEU	0	-0.056	-0.006	34.312	0.001	0.001	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.792	-0.915	34.513	0.106	0.106	0.000	0.000	0.000	0.000
190	A	190	HIS	0	0.013	0.014	32.974	0.007	0.007	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.001	-0.003	28.895	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.025	-0.017	29.686	0.006	0.006	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.004	30.503	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TRP	0	-0.079	-0.037	23.015	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.832	0.877	25.846	-0.104	-0.104	0.000	0.000	0.000	0.000
196	A	196	ALA	0	-0.032	-0.012	25.787	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.807	0.875	26.297	-0.152	-0.152	0.000	0.000	0.000	0.000
198	A	198	VAL	0	-0.032	-0.009	20.686	0.011	0.011	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.013	-0.020	21.587	0.008	0.008	0.000	0.000	0.000	0.000
200	A	200	ALA	0	-0.023	0.000	22.901	-0.010	-0.010	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.817	0.889	16.974	-0.301	-0.301	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.004	-0.007	17.336	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.083	-0.060	14.363	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.044	-0.027	15.267	0.016	0.016	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.000	0.005	18.150	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	206	GLY	0	0.005	0.016	20.159	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.041	-0.035	23.172	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.815	-0.881	19.243	0.103	0.103	0.000	0.000	0.000	0.000
209	A	209	ASN	0	-0.047	-0.034	21.622	0.008	0.008	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.025	-0.001	20.827	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.027	-0.026	20.801	-0.011	-0.011	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.036	0.018	22.854	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	213	GLN	0	-0.007	0.000	24.577	0.003	0.003	0.000	0.000	0.000	0.000

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