FMO DATABASE

FMODB ID: MNNQZ

Calculation Name: 1TW9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TW9

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NJQ6

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	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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2158264.539501
FMO2-HF: Nuclear repulsion	2082559.592875
FMO2-HF: Total energy	-75704.946627
FMO2-MP2: Total energy	-75927.235927

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.
-3.133	-1.135	0.005	-0.876	-1.127	0.004

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 : -0.019

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	HIS	0	-0.021	0.003	3.727	-0.945	0.939	0.006	-0.875	-1.015	0.004
4	A	4	TYR	0	0.018	0.007	5.644	0.504	0.504	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.928	0.986	8.854	0.828	0.828	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.006	-0.002	11.806	0.034	0.034	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.000	0.013	15.102	0.018	0.018	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.028	-0.009	18.251	0.028	0.028	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.057	0.045	21.523	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.037	0.017	23.220	0.005	0.005	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.002	-0.010	24.216	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.868	0.953	23.919	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.021	-0.009	24.215	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.008	-0.008	25.047	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.040	0.028	21.027	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.760	-0.855	19.890	0.014	0.014	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.003	0.021	20.422	0.024	0.024	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.085	0.029	16.621	0.026	0.026	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.779	0.889	15.969	0.114	0.114	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.055	-0.043	16.336	0.059	0.059	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.017	-0.003	14.577	0.047	0.047	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.036	0.015	10.119	0.047	0.047	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.014	0.010	12.756	0.123	0.123	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.022	-0.030	15.107	0.075	0.075	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.049	-0.028	11.811	0.028	0.028	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-1.015	-0.988	11.319	1.111	1.111	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.009	0.012	4.760	0.490	0.604	-0.001	-0.001	-0.112	0.000
28	A	28	LYS	1	0.957	0.973	4.826	0.062	0.062	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.018	-0.021	7.460	-0.199	-0.199	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.901	-0.952	9.607	-0.704	-0.704	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.752	-0.874	11.654	-0.137	-0.137	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.004	-0.003	14.943	0.025	0.025	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.803	0.894	17.441	0.099	0.099	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.005	-0.010	20.959	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.050	0.020	23.555	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.040	-0.007	27.179	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.847	-0.930	29.755	-0.123	-0.123	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.028	-0.020	24.372	-0.013	-0.013	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.030	-0.011	25.240	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.013	0.008	26.615	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.018	-0.014	27.367	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.029	0.018	22.055	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.896	1.002	25.043	0.141	0.141	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.003	-0.021	26.931	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.058	-0.045	22.446	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.000	0.006	20.497	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.036	0.021	21.562	0.027	0.027	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.013	-0.005	24.560	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.006	0.027	26.897	0.019	0.019	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.065	-0.053	26.159	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.006	0.037	21.453	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.048	-0.036	20.070	0.024	0.024	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.020	-0.023	17.838	0.011	0.011	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.037	-0.009	12.207	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.890	-0.968	12.750	-0.806	-0.806	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.001	-0.013	9.284	-0.041	-0.041	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.869	-0.939	6.414	-3.846	-3.846	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.016	-0.009	8.936	0.176	0.176	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.035	-0.006	12.104	0.294	0.294	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.000	-0.012	14.485	0.018	0.018	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.008	0.019	16.828	0.042	0.042	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.008	-0.001	18.529	0.002	0.002	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.043	0.015	21.488	0.025	0.025	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.005	-0.002	22.043	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.084	0.022	21.642	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.052	-0.026	21.779	0.015	0.015	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.029	0.026	16.566	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.034	-0.011	17.265	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.897	0.940	18.432	0.076	0.076	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.018	0.008	11.542	0.053	0.053	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.017	0.016	12.082	0.028	0.028	0.000	0.000	0.000	0.000
72	A	72	ALA	0	0.002	-0.008	14.524	0.075	0.075	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.897	0.947	17.062	0.019	0.019	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.034	-0.001	10.655	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.014	-0.012	8.838	0.081	0.081	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.008	0.021	13.751	0.049	0.049	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.011	-0.012	14.980	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.001	-0.027	19.432	-0.033	-0.033	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.054	0.033	21.643	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.001	-0.003	22.915	0.012	0.012	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.024	0.014	25.037	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.017	-0.011	26.380	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.042	0.015	27.432	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.839	-0.915	27.353	0.106	0.106	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.012	0.006	24.327	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.011	0.015	26.201	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.007	29.190	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.008	0.025	24.573	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.830	-0.910	25.763	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.053	-0.037	28.115	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.005	-0.006	30.148	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.024	-0.013	27.219	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.913	-0.957	29.174	-0.041	-0.041	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.003	0.005	31.623	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.059	-0.030	29.102	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.037	-0.027	30.299	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.892	-0.938	32.618	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.044	-0.063	34.540	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.885	0.919	31.012	0.028	0.028	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.048	-0.012	35.498	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.914	-0.933	37.620	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.062	-0.006	35.699	0.001	0.001	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.946	-0.969	45.374	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	119	LYS	1	1.047	1.003	47.211	0.015	0.015	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.027	0.000	44.057	0.001	0.001	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.904	0.992	43.954	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	122	THR	0	0.013	-0.008	44.997	0.002	0.002	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.900	-0.949	48.065	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.005	-0.015	42.418	0.000	0.000	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.042	-0.011	38.985	0.001	0.001	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.011	-0.001	42.161	0.002	0.002	0.000	0.000	0.000	0.000
112	A	127	PRO	0	0.030	0.013	44.380	0.003	0.003	0.000	0.000	0.000	0.000
113	A	128	ALA	0	0.037	0.031	40.703	0.002	0.002	0.000	0.000	0.000	0.000
114	A	129	ARG	1	0.836	0.891	39.515	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	130	THR	0	-0.024	-0.015	40.800	0.004	0.004	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.855	0.935	42.128	0.010	0.010	0.000	0.000	0.000	0.000
117	A	132	PHE	0	0.038	0.011	33.056	0.003	0.003	0.000	0.000	0.000	0.000
118	A	133	LEU	0	0.010	0.001	36.360	0.004	0.004	0.000	0.000	0.000	0.000
119	A	134	GLY	0	0.045	0.050	39.069	0.005	0.005	0.000	0.000	0.000	0.000
120	A	135	PHE	0	-0.075	-0.046	38.334	0.004	0.004	0.000	0.000	0.000	0.000
121	A	136	ILE	0	0.047	0.024	33.494	0.004	0.004	0.000	0.000	0.000	0.000
122	A	137	THR	0	0.014	-0.012	36.451	0.007	0.007	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.908	0.968	38.876	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	139	PHE	0	-0.040	-0.028	34.057	0.001	0.001	0.000	0.000	0.000	0.000
125	A	140	LEU	0	0.027	0.014	32.920	0.005	0.005	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.837	0.923	36.006	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	142	LYS	1	0.887	0.960	36.783	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	143	ASN	0	-0.036	-0.018	31.370	0.004	0.004	0.000	0.000	0.000	0.000
129	A	144	SER	0	-0.011	-0.006	35.601	0.002	0.002	0.000	0.000	0.000	0.000
130	A	145	SER	0	-0.009	-0.008	30.540	0.001	0.001	0.000	0.000	0.000	0.000
131	A	146	GLY	0	-0.034	-0.007	31.522	0.008	0.008	0.000	0.000	0.000	0.000
132	A	147	PHE	0	0.008	0.006	26.352	0.001	0.001	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.014	-0.022	29.223	-0.008	-0.008	0.000	0.000	0.000	0.000
134	A	149	VAL	0	-0.059	-0.031	28.331	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	150	GLY	0	0.037	0.033	28.151	0.009	0.009	0.000	0.000	0.000	0.000
136	A	151	ASP	-1	-0.895	-0.938	27.278	0.157	0.157	0.000	0.000	0.000	0.000
137	A	152	LYS	1	0.889	0.946	18.805	-0.282	-0.282	0.000	0.000	0.000	0.000
138	A	153	ILE	0	-0.020	0.012	21.199	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.013	-0.026	22.073	0.010	0.010	0.000	0.000	0.000	0.000
140	A	155	TRP	0	0.027	-0.016	20.273	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	156	VAL	0	0.026	0.017	22.045	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	157	ASP	-1	-0.715	-0.850	25.090	0.097	0.097	0.000	0.000	0.000	0.000
143	A	158	LEU	0	0.018	0.004	19.860	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	159	LEU	0	-0.035	-0.012	24.258	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	160	VAL	0	0.008	-0.004	25.949	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	161	ALA	0	0.000	0.007	27.205	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.775	-0.886	25.724	0.036	0.036	0.000	0.000	0.000	0.000
148	A	163	HIS	0	0.013	0.053	27.909	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.023	0.002	30.777	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.061	0.036	30.091	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.893	-0.945	30.747	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	167	MET	0	-0.041	-0.030	32.567	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.041	-0.033	35.526	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.017	-0.002	32.589	0.002	0.002	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.785	0.902	33.145	0.008	0.008	0.000	0.000	0.000	0.000
156	A	171	VAL	0	-0.034	-0.024	38.540	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	172	PRO	0	0.073	0.039	40.685	0.002	0.002	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.863	-0.942	41.736	0.013	0.013	0.000	0.000	0.000	0.000
159	A	174	TYR	0	-0.033	-0.026	36.372	0.001	0.001	0.000	0.000	0.000	0.000
160	A	175	ILE	0	0.019	0.021	37.007	0.000	0.000	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.939	-0.960	40.411	0.026	0.026	0.000	0.000	0.000	0.000
162	A	177	GLY	0	-0.011	-0.008	44.040	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	178	PHE	0	-0.022	-0.018	39.742	0.000	0.000	0.000	0.000	0.000	0.000
164	A	179	PRO	0	0.056	0.029	39.562	0.003	0.003	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.855	-0.955	37.822	0.051	0.051	0.000	0.000	0.000	0.000
166	A	181	VAL	0	0.026	0.018	34.841	0.006	0.006	0.000	0.000	0.000	0.000
167	A	182	LYS	1	0.992	1.005	34.601	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	183	ALA	0	-0.020	-0.007	34.654	0.005	0.005	0.000	0.000	0.000	0.000
169	A	184	HIS	0	-0.117	-0.074	28.997	0.005	0.005	0.000	0.000	0.000	0.000
170	A	185	MET	0	0.040	0.029	30.419	0.006	0.006	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.928	-0.980	29.828	0.082	0.082	0.000	0.000	0.000	0.000
172	A	187	ARG	1	0.894	0.963	28.587	-0.092	-0.092	0.000	0.000	0.000	0.000
173	A	188	ILE	0	-0.010	-0.017	24.812	0.017	0.017	0.000	0.000	0.000	0.000
174	A	189	GLN	0	-0.029	-0.026	25.170	0.012	0.012	0.000	0.000	0.000	0.000
175	A	190	GLN	0	0.021	0.016	26.234	0.013	0.013	0.000	0.000	0.000	0.000
176	A	191	THR	0	-0.018	-0.001	21.820	0.018	0.018	0.000	0.000	0.000	0.000
177	A	192	PRO	0	0.013	-0.003	21.420	0.003	0.003	0.000	0.000	0.000	0.000
178	A	193	ARG	1	0.896	0.944	13.754	-0.640	-0.640	0.000	0.000	0.000	0.000
179	A	194	ILE	0	0.010	0.017	19.226	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	195	LYS	1	0.924	0.981	21.232	-0.159	-0.159	0.000	0.000	0.000	0.000
181	A	196	LYS	1	1.011	1.008	16.519	-0.368	-0.368	0.000	0.000	0.000	0.000
182	A	197	TRP	0	-0.065	-0.046	17.722	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	198	ILE	0	-0.024	-0.025	20.306	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	199	GLU	-1	-0.964	-0.988	23.944	0.128	0.128	0.000	0.000	0.000	0.000
185	A	200	THR	0	-0.082	-0.043	20.429	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	201	ARG	1	0.802	0.926	21.429	-0.059	-0.059	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.007	-0.014	21.219	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	203	GLU	-1	-0.913	-0.944	24.461	0.018	0.018	0.000	0.000	0.000	0.000
189	A	204	THR	0	-0.014	-0.012	26.144	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	205	PRO	0	0.029	0.012	29.055	0.007	0.007	0.000	0.000	0.000	0.000
191	A	206	PHE	0	0.031	0.027	27.417	0.002	0.002	0.000	0.000	0.000	0.000

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