FMO DATABASE

FMODB ID: R93M8

Calculation Name: 4TX1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4TX1

Chain ID: A

ChEMBL ID:

UniProt ID: Q7APD5

Base Structure: X-ray

Registration Date: 2023-09-20

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	213
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2432390.366821
FMO2-HF: Nuclear repulsion	2350574.128707
FMO2-HF: Total energy	-81816.238114
FMO2-MP2: Total energy	-82050.725928

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.
-7.965	-1.082	5.197	-4.263	-7.816	-0.025

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 : -0.059 / q_NPA : -0.033

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	THR	0	0.002	-0.003	3.009	-1.908	0.660	0.177	-1.168	-1.577	-0.005
4	A	4	VAL	0	-0.011	-0.004	4.691	0.454	0.504	-0.001	-0.008	-0.040	0.000
5	A	5	LEU	0	-0.005	0.014	8.127	0.190	0.190	0.000	0.000	0.000	0.000
6	A	6	CYS	0	-0.051	-0.014	11.177	0.051	0.051	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.004	-0.014	14.149	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.090	0.016	17.314	0.016	0.016	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.798	-0.910	20.475	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.018	-0.013	22.663	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.055	-0.036	23.761	0.009	0.009	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.039	0.040	17.755	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	TRP	0	-0.037	-0.012	19.352	0.016	0.016	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.020	0.009	21.155	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.050	-0.022	22.870	-0.002	-0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.810	-0.897	26.637	0.036	0.036	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.009	-0.036	28.840	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.067	-0.015	32.039	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.018	0.003	32.191	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.061	-0.017	32.167	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.021	0.014	29.268	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.807	0.912	18.984	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.028	0.006	22.724	0.005	0.005	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.038	0.022	21.457	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.020	-0.007	14.092	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.878	-0.953	16.529	0.136	0.136	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.869	-0.928	17.590	0.137	0.137	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.829	0.923	17.344	-0.071	-0.071	0.000	0.000	0.000	0.000
29	A	29	TRP	0	0.056	0.002	14.810	0.041	0.041	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.028	0.009	13.198	0.033	0.033	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.002	-0.003	12.232	0.076	0.076	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.040	-0.013	12.997	0.071	0.071	0.000	0.000	0.000	0.000
33	A	33	LEU	0	0.056	0.027	11.355	0.042	0.042	0.000	0.000	0.000	0.000
34	A	34	GLN	0	-0.012	-0.009	5.707	-0.141	-0.036	-0.001	-0.004	-0.100	0.000
35	A	35	LYS	1	0.860	0.928	9.291	-0.176	-0.176	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.021	-0.007	11.739	0.035	0.035	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.013	-0.004	7.802	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.016	-0.003	8.164	0.163	0.163	0.000	0.000	0.000	0.000
39	A	39	SER	0	-0.014	-0.038	4.291	-0.163	0.078	0.000	-0.035	-0.205	0.000
40	A	40	ASP	-1	-0.926	-0.934	3.569	2.594	3.850	0.396	-0.518	-1.134	-0.004
41	A	41	ALA	0	-0.027	-0.013	2.583	-3.926	-1.716	1.365	-1.670	-1.906	-0.017
42	A	42	HIS	0	0.020	0.026	2.930	0.703	1.356	3.231	-1.105	-2.779	0.000
43	A	43	VAL	0	-0.039	-0.027	4.281	-1.530	-1.730	0.030	0.245	-0.075	0.001
44	A	44	ILE	0	0.013	0.017	7.744	0.066	0.066	0.000	0.000	0.000	0.000
45	A	45	ALA	0	-0.047	-0.029	10.488	-0.036	-0.036	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.869	-0.929	14.188	-0.212	-0.212	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.023	-0.015	16.782	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.019	-0.012	19.955	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.034	-0.019	23.233	0.006	0.006	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.045	-0.034	26.537	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.903	0.977	19.850	0.117	0.117	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.004	-0.010	26.481	0.005	0.005	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.028	-0.048	25.740	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.025	-0.016	26.107	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	55	TYR	0	-0.059	-0.037	28.677	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.806	-0.874	30.926	-0.079	-0.079	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.850	-0.943	31.818	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	58	HIS	0	-0.004	-0.007	32.563	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.032	-0.015	34.758	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.071	-0.040	31.341	0.005	0.005	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.935	-0.953	31.196	-0.068	-0.068	0.000	0.000	0.000	0.000
62	A	62	CYS	0	-0.039	-0.021	26.953	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.762	-0.849	26.949	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.877	0.933	26.410	0.042	0.042	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.004	0.001	27.590	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.026	0.018	24.028	-0.011	-0.011	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.066	0.022	23.279	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	ARG	1	0.686	0.811	24.621	0.087	0.087	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.011	0.004	21.255	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.005	0.015	17.548	-0.018	-0.018	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.046	0.021	18.826	-0.033	-0.033	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.030	0.012	18.882	-0.036	-0.036	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.032	-0.006	15.378	-0.029	-0.029	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.001	-0.006	14.480	-0.051	-0.051	0.000	0.000	0.000	0.000
75	A	75	HIS	0	0.034	0.028	13.960	-0.099	-0.099	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.103	-0.047	13.891	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	77	HIS	0	-0.049	-0.052	10.256	-0.068	-0.068	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.047	0.026	9.339	-0.202	-0.202	0.000	0.000	0.000	0.000
79	A	79	PRO	0	-0.003	0.005	7.652	0.048	0.048	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.002	-0.034	7.546	-0.326	-0.326	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.797	-0.885	5.603	-2.987	-2.987	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.035	-0.008	8.639	0.345	0.345	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.009	0.007	10.571	-0.058	-0.058	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.004	-0.011	12.747	0.065	0.065	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.010	-0.010	15.315	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.016	0.009	18.823	0.028	0.028	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.050	-0.018	21.237	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	88	GLY	0	0.103	0.055	24.286	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	SER	0	0.028	0.010	27.688	0.002	0.002	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.044	-0.031	27.663	0.005	0.005	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.711	-0.824	29.449	-0.052	-0.052	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.044	-0.006	32.082	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.918	0.984	32.434	0.032	0.032	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.051	0.022	36.430	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.044	-0.026	36.767	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.105	-0.031	32.599	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.018	0.006	32.485	0.001	0.001	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.011	0.019	36.120	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.042	-0.031	36.235	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.046	0.006	33.335	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	PHE	0	-0.012	-0.013	32.696	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	GLY	0	0.063	0.034	33.330	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.009	0.011	29.398	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.021	0.009	28.414	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.854	0.909	28.739	0.047	0.047	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.027	0.014	28.455	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.022	-0.026	23.212	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.789	-0.866	24.233	-0.075	-0.075	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.885	0.951	25.589	0.113	0.113	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.007	-0.001	21.469	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.037	0.026	20.773	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.018	-0.025	21.227	-0.024	-0.024	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.086	-0.038	21.771	-0.008	-0.008	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.044	0.024	16.068	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.825	0.905	18.382	0.100	0.100	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.855	0.924	20.296	0.167	0.167	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.001	0.008	17.238	0.040	0.040	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.977	-0.980	19.490	-0.298	-0.298	0.000	0.000	0.000	0.000
119	A	119	TRP	0	0.023	-0.003	13.920	-0.054	-0.054	0.000	0.000	0.000	0.000
120	A	120	PRO	0	-0.008	0.002	14.161	0.025	0.025	0.000	0.000	0.000	0.000
121	A	121	THR	0	-0.086	-0.038	13.592	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.975	-1.005	15.448	-0.352	-0.352	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.059	-0.021	13.467	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.982	-0.962	12.463	-0.284	-0.284	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.882	-0.966	12.070	-0.179	-0.179	0.000	0.000	0.000	0.000
126	A	126	GLY	0	-0.057	-0.025	12.971	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.009	-0.004	11.796	0.026	0.026	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.900	-0.928	12.535	0.008	0.008	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.020	-0.030	13.908	-0.058	-0.058	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.017	0.000	15.517	0.048	0.048	0.000	0.000	0.000	0.000
131	A	131	ILE	0	0.006	-0.002	17.474	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.025	0.000	18.817	0.022	0.022	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.006	0.002	21.701	-0.010	-0.010	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.050	-0.023	24.932	0.011	0.011	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.028	-0.024	25.120	0.000	0.000	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.033	0.022	28.352	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LEU	0	-0.006	0.006	31.693	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	CYS	0	-0.099	-0.024	34.096	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.884	-0.952	36.915	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	THR	0	-0.039	-0.043	38.638	0.002	0.002	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.001	0.004	40.743	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.021	0.003	38.941	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	SER	0	0.076	0.017	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.016	0.014	40.998	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.006	-0.015	33.786	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.017	0.010	39.065	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.036	-0.005	41.446	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.040	-0.017	35.970	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.010	-0.025	32.653	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.040	0.033	38.027	0.002	0.002	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.006	0.000	40.707	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.030	0.002	36.927	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	VAL	0	-0.001	0.018	36.214	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.894	-0.963	37.238	0.005	0.005	0.000	0.000	0.000	0.000
155	A	155	GLN	0	0.016	0.010	36.370	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.034	0.002	32.300	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ALA	0	-0.007	0.015	32.582	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	MET	0	-0.069	-0.047	34.270	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.001	0.003	29.122	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.008	0.010	28.503	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	PRO	0	-0.042	-0.031	29.241	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.062	0.038	31.179	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.037	-0.057	25.179	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.919	0.977	26.476	-0.036	-0.036	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.904	-0.953	27.580	0.005	0.005	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.011	-0.005	25.938	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	167	ALA	0	-0.065	-0.044	23.277	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.934	-0.959	24.581	0.009	0.009	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.974	-0.976	27.008	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	170	LEU	0	-0.070	-0.042	24.217	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.878	-0.933	22.146	-0.039	-0.039	0.000	0.000	0.000	0.000
172	A	172	CYS	0	-0.103	-0.019	19.847	-0.026	-0.026	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.058	0.017	18.961	0.025	0.025	0.000	0.000	0.000	0.000
174	A	174	PHE	0	0.000	-0.021	19.995	-0.015	-0.015	0.000	0.000	0.000	0.000
175	A	175	PHE	0	-0.016	-0.014	20.542	0.022	0.022	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.801	-0.905	22.474	0.027	0.027	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.017	0.004	23.795	0.012	0.012	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.010	-0.017	24.594	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.124	-0.051	25.664	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.038	-0.026	23.086	0.007	0.007	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.019	0.005	25.342	0.005	0.005	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.933	0.960	27.420	-0.052	-0.052	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.007	-0.009	29.828	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.025	-0.013	31.404	0.001	0.001	0.000	0.000	0.000	0.000
185	A	185	PRO	0	0.082	0.021	33.512	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	ILE	0	-0.047	-0.011	34.430	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.816	-0.897	33.467	0.008	0.008	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.048	0.029	35.661	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.028	-0.010	30.504	0.000	0.000	0.000	0.000	0.000	0.000
190	A	190	HIS	1	0.803	0.877	28.170	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.061	0.033	24.291	0.001	0.001	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.832	-0.890	27.314	0.060	0.060	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.076	0.030	24.895	0.004	0.004	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.849	-0.922	24.125	0.129	0.129	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.018	-0.014	24.863	0.010	0.010	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.049	-0.034	20.725	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.881	0.928	18.894	-0.155	-0.155	0.000	0.000	0.000	0.000
198	A	198	ALA	0	-0.038	-0.009	20.248	0.023	0.023	0.000	0.000	0.000	0.000
199	A	199	VAL	0	0.053	0.029	19.566	0.009	0.009	0.000	0.000	0.000	0.000
200	A	200	GLY	0	0.002	-0.002	17.182	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.837	0.909	16.813	-0.138	-0.138	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.021	-0.012	18.718	0.018	0.018	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.005	0.007	16.291	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.830	-0.891	13.458	0.446	0.446	0.000	0.000	0.000	0.000
205	A	205	PRO	0	-0.031	-0.015	14.224	0.031	0.031	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.038	0.020	15.719	0.019	0.019	0.000	0.000	0.000	0.000
207	A	207	VAL	0	0.018	0.005	10.853	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.820	0.899	9.977	-0.725	-0.725	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.053	-0.026	11.984	0.022	0.022	0.000	0.000	0.000	0.000
210	A	210	MET	0	0.002	-0.007	13.372	0.022	0.022	0.000	0.000	0.000	0.000
211	A	211	LEU	0	0.006	0.016	6.987	-0.063	-0.063	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.019	-0.001	8.721	0.228	0.228	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.037	-0.015	6.222	0.122	0.122	0.000	0.000	0.000	0.000

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