FMO DATABASE

FMODB ID: 2NNVR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2164787.8142
FMO2-HF: Nuclear repulsion	2089080.763153
FMO2-HF: Total energy	-75707.051046
FMO2-MP2: Total energy	-75929.239382

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.
-1.69	-0.01	0.002	-0.782	-0.9	0.003

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 : -0.011 / q_NPA : -0.012

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	-0.062	-0.038	3.702	-0.528	1.152	0.002	-0.782	-0.900	0.003
4	A	4	TYR	0	0.025	0.003	5.896	0.472	0.472	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.826	0.915	8.934	0.670	0.670	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.020	-0.014	12.206	0.043	0.043	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.018	0.017	15.367	0.010	0.010	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.036	-0.008	18.529	0.032	0.032	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.028	0.028	21.705	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.035	0.009	23.507	0.006	0.006	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.012	-0.003	24.465	0.010	0.010	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.854	0.927	23.977	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.028	-0.005	24.090	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.004	-0.002	25.213	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.053	0.044	21.065	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.727	-0.838	20.000	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	CYS	0	-0.009	0.002	20.548	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.035	0.017	16.875	0.025	0.025	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.757	0.870	16.093	0.110	0.110	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.051	-0.032	16.384	0.048	0.048	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.001	-0.005	15.146	0.039	0.039	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.007	0.000	10.564	0.044	0.044	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.003	0.005	13.034	0.102	0.102	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.007	-0.013	15.429	0.048	0.048	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.021	-0.007	11.793	0.021	0.021	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.866	-0.903	11.563	0.552	0.552	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.043	-0.009	5.073	0.545	0.545	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.948	0.974	5.062	0.974	0.974	0.000	0.000	0.000	0.000
29	A	29	TYR	0	-0.001	0.000	7.370	-0.144	-0.144	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.858	-0.932	9.768	-0.719	-0.719	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.744	-0.861	12.238	-0.128	-0.128	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.018	0.015	15.424	0.022	0.022	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.795	0.885	17.876	0.108	0.108	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.002	0.006	21.350	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.000	-0.036	23.891	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.025	-0.007	27.635	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.842	-0.899	30.296	-0.120	-0.120	0.000	0.000	0.000	0.000
38	A	38	THR	0	0.004	-0.006	24.913	-0.009	-0.009	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.003	0.006	25.801	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.015	-0.007	27.336	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.009	-0.009	27.615	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.034	0.021	22.117	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.872	0.967	25.534	0.117	0.117	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.007	-0.014	27.911	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.067	-0.042	22.851	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.040	0.020	20.945	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.015	0.004	21.919	0.022	0.022	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.007	0.001	24.809	0.014	0.014	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.035	0.040	27.508	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.060	-0.029	26.738	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.036	0.031	22.123	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.071	-0.034	20.414	0.019	0.019	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.017	-0.026	18.327	0.013	0.013	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.019	0.009	12.543	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.821	-0.909	13.248	-0.618	-0.618	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.010	-0.005	9.291	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.809	-0.903	6.363	-3.281	-3.281	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.007	0.003	9.164	0.162	0.162	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.060	-0.031	12.270	0.274	0.274	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.016	-0.023	14.620	0.040	0.040	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.007	0.009	17.082	0.038	0.038	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.011	-0.005	18.753	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.012	0.007	21.646	0.023	0.023	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.027	-0.028	22.378	0.007	0.007	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.045	-0.002	21.958	0.012	0.012	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.006	0.011	22.324	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.009	0.008	16.826	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.043	-0.020	17.771	0.019	0.019	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.838	0.904	19.003	0.030	0.030	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.018	0.008	12.107	0.047	0.047	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.014	0.013	12.531	0.037	0.037	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.009	-0.004	15.172	0.075	0.075	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.865	0.917	17.746	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.050	-0.015	11.034	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.008	-0.010	9.485	0.100	0.100	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.011	0.032	14.353	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.011	-0.010	15.625	-0.017	-0.017	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.024	-0.012	20.259	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.023	0.016	22.487	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.016	0.021	23.098	0.020	0.020	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.034	-0.034	24.893	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.026	-0.011	26.310	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.016	0.013	27.473	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.774	-0.883	27.862	0.112	0.112	0.000	0.000	0.000	0.000
85	A	85	SER	0	-0.020	0.000	25.133	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	0.017	0.016	26.825	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.024	-0.003	30.009	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.008	0.001	25.035	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.804	-0.891	25.765	0.033	0.033	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.022	-0.017	28.384	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.004	-0.004	30.790	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.010	0.004	27.545	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.806	-0.890	29.536	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.027	0.014	31.679	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.041	-0.030	29.616	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.042	-0.032	30.477	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.893	-0.938	32.852	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.052	-0.049	34.817	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.849	0.902	32.366	0.017	0.017	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.021	0.010	35.686	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.859	-0.881	37.755	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.084	-0.023	36.486	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.860	-0.938	45.656	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	119	LYS	1	0.848	0.902	47.424	0.012	0.012	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.026	0.006	43.940	0.001	0.001	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.874	0.937	44.139	0.001	0.001	0.000	0.000	0.000	0.000
107	A	122	THR	0	0.001	-0.011	45.127	0.002	0.002	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.843	-0.898	48.272	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.002	-0.010	43.387	0.000	0.000	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.023	0.000	39.419	0.002	0.002	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.033	0.019	42.419	0.002	0.002	0.000	0.000	0.000	0.000
112	A	127	PRO	0	0.014	0.018	44.749	0.003	0.003	0.000	0.000	0.000	0.000
113	A	128	ALA	0	0.044	0.030	40.967	0.002	0.002	0.000	0.000	0.000	0.000
114	A	129	ARG	1	0.785	0.871	39.725	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	130	THR	0	-0.021	-0.019	40.848	0.004	0.004	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.824	0.898	41.974	0.003	0.003	0.000	0.000	0.000	0.000
117	A	132	PHE	0	0.039	0.018	33.284	0.003	0.003	0.000	0.000	0.000	0.000
118	A	133	LEU	0	0.034	0.016	36.551	0.004	0.004	0.000	0.000	0.000	0.000
119	A	134	GLY	0	0.036	0.041	39.228	0.004	0.004	0.000	0.000	0.000	0.000
120	A	135	PHE	0	-0.086	-0.056	38.801	0.003	0.003	0.000	0.000	0.000	0.000
121	A	136	ILE	0	0.059	0.035	33.281	0.004	0.004	0.000	0.000	0.000	0.000
122	A	137	THR	0	0.016	-0.008	36.814	0.006	0.006	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.905	0.963	39.265	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	139	PHE	0	-0.018	-0.016	34.454	0.000	0.000	0.000	0.000	0.000	0.000
125	A	140	LEU	0	0.039	0.022	33.040	0.004	0.004	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.842	0.915	36.259	-0.034	-0.034	0.000	0.000	0.000	0.000
127	A	142	LYS	1	0.803	0.914	36.906	-0.049	-0.049	0.000	0.000	0.000	0.000
128	A	143	ASN	0	-0.035	-0.029	31.311	0.003	0.003	0.000	0.000	0.000	0.000
129	A	144	SER	0	0.018	0.007	34.513	0.000	0.000	0.000	0.000	0.000	0.000
130	A	145	SER	0	-0.041	-0.017	29.933	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	146	GLY	0	-0.017	0.000	31.433	0.003	0.003	0.000	0.000	0.000	0.000
132	A	147	PHE	0	0.019	0.001	26.433	0.000	0.000	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.032	-0.018	29.241	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	149	VAL	0	-0.030	-0.035	29.034	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	150	GLY	0	0.071	0.055	28.484	0.008	0.008	0.000	0.000	0.000	0.000
136	A	151	ASP	-1	-0.902	-0.941	26.417	0.152	0.152	0.000	0.000	0.000	0.000
137	A	152	LYS	1	0.862	0.924	18.271	-0.282	-0.282	0.000	0.000	0.000	0.000
138	A	153	ILE	0	-0.034	0.005	21.791	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.005	-0.036	22.721	0.015	0.015	0.000	0.000	0.000	0.000
140	A	155	TRP	0	0.043	-0.016	20.876	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	156	VAL	0	0.023	0.018	22.598	-0.012	-0.012	0.000	0.000	0.000	0.000
142	A	157	ASP	-1	-0.739	-0.840	25.583	0.087	0.087	0.000	0.000	0.000	0.000
143	A	158	LEU	0	0.024	0.010	20.337	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	159	LEU	0	-0.013	0.000	24.735	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	160	VAL	0	-0.010	-0.002	26.433	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	161	ALA	0	0.011	0.009	27.694	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.737	-0.835	25.906	0.022	0.022	0.000	0.000	0.000	0.000
148	A	163	HIS	0	0.016	0.025	28.174	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.020	0.008	31.073	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.058	0.040	30.355	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.823	-0.869	30.655	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	167	MET	0	-0.024	-0.015	32.630	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.037	-0.040	35.775	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.071	-0.048	33.638	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.743	0.858	32.538	0.013	0.013	0.000	0.000	0.000	0.000
156	A	171	VAL	0	-0.024	-0.017	38.716	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	172	PRO	0	0.063	0.037	40.718	0.002	0.002	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.757	-0.876	41.737	0.006	0.006	0.000	0.000	0.000	0.000
159	A	174	TYR	0	-0.051	-0.030	36.419	0.002	0.002	0.000	0.000	0.000	0.000
160	A	175	ILE	0	0.008	0.000	37.336	0.001	0.001	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.921	-0.953	40.677	0.018	0.018	0.000	0.000	0.000	0.000
162	A	177	GLY	0	0.008	0.002	44.424	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	178	PHE	0	-0.028	-0.015	40.080	0.001	0.001	0.000	0.000	0.000	0.000
164	A	179	PRO	0	0.047	0.024	39.804	0.002	0.002	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.822	-0.919	38.402	0.042	0.042	0.000	0.000	0.000	0.000
166	A	181	VAL	0	0.027	0.014	35.131	0.005	0.005	0.000	0.000	0.000	0.000
167	A	182	LYS	1	0.885	0.938	34.979	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	183	ALA	0	-0.001	-0.007	35.070	0.003	0.003	0.000	0.000	0.000	0.000
169	A	184	HIS	0	-0.114	-0.064	29.396	0.002	0.002	0.000	0.000	0.000	0.000
170	A	185	MET	0	0.017	0.012	30.828	0.005	0.005	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.802	-0.889	30.224	0.057	0.057	0.000	0.000	0.000	0.000
172	A	187	ARG	1	0.893	0.965	28.776	-0.080	-0.080	0.000	0.000	0.000	0.000
173	A	188	ILE	0	-0.011	0.002	25.096	0.014	0.014	0.000	0.000	0.000	0.000
174	A	189	GLN	0	-0.023	-0.030	25.557	0.006	0.006	0.000	0.000	0.000	0.000
175	A	190	GLN	0	0.017	0.003	26.480	0.006	0.006	0.000	0.000	0.000	0.000
176	A	191	THR	0	-0.044	-0.022	22.171	0.014	0.014	0.000	0.000	0.000	0.000
177	A	192	PRO	0	0.009	-0.005	21.335	0.004	0.004	0.000	0.000	0.000	0.000
178	A	193	ARG	1	0.798	0.884	12.744	-0.506	-0.506	0.000	0.000	0.000	0.000
179	A	194	ILE	0	-0.002	0.009	19.296	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	195	LYS	1	0.896	0.965	21.409	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	196	LYS	1	0.926	0.954	14.901	-0.293	-0.293	0.000	0.000	0.000	0.000
182	A	197	TRP	0	-0.052	-0.025	17.175	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	198	ILE	0	-0.028	-0.024	20.337	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	199	GLU	-1	-0.918	-0.973	24.037	0.067	0.067	0.000	0.000	0.000	0.000
185	A	200	THR	0	-0.073	-0.050	20.496	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	201	ARG	1	0.750	0.870	21.402	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.000	-0.012	21.479	0.000	0.000	0.000	0.000	0.000	0.000
188	A	203	GLU	-1	-0.891	-0.930	24.628	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	204	THR	0	-0.021	-0.017	26.318	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	205	PRO	0	0.024	0.024	29.223	0.006	0.006	0.000	0.000	0.000	0.000
191	A	206	PHE	0	0.021	0.028	27.315	0.006	0.006	0.000	0.000	0.000	0.000

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