FMO DATABASE

FMODB ID: 7661K

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	OptHSide
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	-2159499.614548
FMO2-HF: Nuclear repulsion	2083793.206962
FMO2-HF: Total energy	-75706.407585
FMO2-MP2: Total energy	-75928.642335

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.
-2.584	-0.466	0.011	-0.911	-1.218	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 : -0.022 / q_NPA : -0.016

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	-0.053	-0.017	3.530	-1.290	0.640	0.013	-0.907	-1.037	0.003
4	A	4	TYR	0	0.014	0.001	5.864	0.661	0.661	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.835	0.932	8.774	0.803	0.803	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.007	-0.002	12.000	0.055	0.055	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.012	0.018	15.089	0.005	0.005	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.025	-0.019	18.426	0.034	0.034	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.053	0.040	21.586	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.033	0.009	23.268	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.003	-0.013	24.198	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.873	0.939	23.758	0.022	0.022	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.008	-0.008	24.046	-0.011	-0.011	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.006	-0.010	24.893	0.008	0.008	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.043	0.035	20.863	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.734	-0.840	19.744	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	17	CYS	0	0.013	0.020	20.314	0.021	0.021	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.060	0.021	16.510	0.024	0.024	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.766	0.869	15.880	0.155	0.155	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.057	-0.044	16.245	0.048	0.048	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.024	-0.010	14.610	0.044	0.044	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.031	0.011	10.061	0.046	0.046	0.000	0.000	0.000	0.000
23	A	23	ALA	0	-0.015	0.010	12.737	0.101	0.101	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.015	-0.023	15.115	0.060	0.060	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.039	-0.019	11.786	0.032	0.032	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.896	-0.929	11.410	0.607	0.607	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.038	-0.010	4.744	0.539	0.641	-0.001	0.000	-0.100	0.000
28	A	28	LYS	1	0.962	0.979	4.704	0.924	1.010	-0.001	-0.004	-0.081	0.000
29	A	29	TYR	0	-0.019	-0.014	7.291	-0.168	-0.168	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.870	-0.943	9.508	-0.824	-0.824	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.752	-0.859	11.836	-0.176	-0.176	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.004	-0.002	15.149	0.026	0.026	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.799	0.884	17.616	0.163	0.163	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.010	-0.008	21.284	0.006	0.006	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.016	-0.024	23.719	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.018	-0.009	27.337	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.815	-0.895	29.923	-0.139	-0.139	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.026	-0.017	24.377	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	39	PHE	0	-0.014	-0.006	25.434	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.005	0.009	26.771	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.013	-0.012	27.484	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.029	0.018	21.947	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.868	0.964	25.195	0.143	0.143	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.003	-0.018	27.107	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.053	-0.033	22.519	-0.013	-0.013	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.012	0.013	20.735	-0.026	-0.026	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.040	0.023	21.582	0.026	0.026	0.000	0.000	0.000	0.000
48	A	48	PHE	0	0.006	-0.006	24.560	0.016	0.016	0.000	0.000	0.000	0.000
49	A	49	GLY	0	0.011	0.028	27.022	0.017	0.017	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.059	-0.035	26.223	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.011	0.043	21.559	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.048	-0.034	19.804	0.024	0.024	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.008	-0.023	18.045	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.033	-0.006	12.059	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.816	-0.917	12.861	-0.748	-0.748	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.004	-0.012	9.338	-0.051	-0.051	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.831	-0.916	6.220	-3.541	-3.541	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.006	-0.008	8.946	0.185	0.185	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.052	-0.012	12.114	0.295	0.295	0.000	0.000	0.000	0.000
60	A	60	GLN	0	-0.014	-0.020	14.485	0.019	0.019	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.000	0.013	16.561	0.045	0.045	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.013	0.002	18.459	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.038	0.017	21.334	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.009	-0.013	21.914	0.006	0.006	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.051	0.013	21.547	0.009	0.009	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.046	-0.019	21.788	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	ILE	0	0.030	0.025	16.426	0.006	0.006	0.000	0.000	0.000	0.000
68	A	68	CYS	0	-0.050	-0.024	17.208	0.014	0.014	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.870	0.921	18.420	0.054	0.054	0.000	0.000	0.000	0.000
70	A	70	TYR	0	0.025	0.006	11.627	0.057	0.057	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.011	0.021	12.096	0.040	0.040	0.000	0.000	0.000	0.000
72	A	72	ALA	0	-0.008	-0.010	14.569	0.078	0.078	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.890	0.935	17.151	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.046	-0.016	10.666	0.014	0.014	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.009	-0.014	8.833	0.092	0.092	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.001	0.026	13.872	0.037	0.037	0.000	0.000	0.000	0.000
77	A	77	PHE	0	-0.019	-0.012	15.136	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.002	-0.020	19.528	-0.036	-0.036	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.046	0.025	21.733	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.009	0.005	23.060	0.017	0.017	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.025	0.011	25.181	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.022	-0.008	26.353	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.036	0.015	27.442	-0.009	-0.009	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.822	-0.911	27.562	0.110	0.110	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.025	0.025	24.608	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.010	0.006	26.293	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	-0.006	29.260	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.013	0.022	24.584	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.802	-0.887	25.608	0.004	0.004	0.000	0.000	0.000	0.000
90	A	90	SER	0	-0.045	-0.029	28.138	-0.008	-0.008	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.006	-0.010	30.156	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.018	-0.002	27.204	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.878	-0.943	29.154	-0.034	-0.034	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	0.010	31.592	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	TYR	0	-0.042	-0.029	29.224	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.038	-0.029	30.223	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.886	-0.935	32.544	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.038	-0.030	34.466	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.863	0.920	31.763	0.034	0.034	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.039	-0.007	35.400	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.880	-0.901	37.511	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	MET	0	-0.076	-0.011	36.029	0.001	0.001	0.000	0.000	0.000	0.000
103	A	118	ASP	-1	-0.908	-0.967	45.257	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	119	LYS	1	0.963	0.984	47.069	0.019	0.019	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.039	0.012	43.904	0.001	0.001	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.855	0.945	43.857	0.007	0.007	0.000	0.000	0.000	0.000
107	A	122	THR	0	0.000	-0.008	44.879	0.002	0.002	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.898	-0.949	47.910	-0.015	-0.015	0.000	0.000	0.000	0.000
109	A	124	VAL	0	-0.006	-0.022	42.637	0.000	0.000	0.000	0.000	0.000	0.000
110	A	125	LEU	0	-0.026	-0.009	39.064	0.002	0.002	0.000	0.000	0.000	0.000
111	A	126	LEU	0	0.016	0.004	42.078	0.002	0.002	0.000	0.000	0.000	0.000
112	A	127	PRO	0	0.025	0.007	44.316	0.003	0.003	0.000	0.000	0.000	0.000
113	A	128	ALA	0	0.038	0.034	40.651	0.002	0.002	0.000	0.000	0.000	0.000
114	A	129	ARG	1	0.839	0.903	39.462	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	130	THR	0	-0.017	-0.012	40.743	0.004	0.004	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.828	0.902	41.904	0.012	0.012	0.000	0.000	0.000	0.000
117	A	132	PHE	0	0.036	0.013	32.977	0.003	0.003	0.000	0.000	0.000	0.000
118	A	133	LEU	0	0.014	0.006	36.417	0.004	0.004	0.000	0.000	0.000	0.000
119	A	134	GLY	0	0.042	0.048	39.053	0.005	0.005	0.000	0.000	0.000	0.000
120	A	135	PHE	0	-0.086	-0.054	38.367	0.004	0.004	0.000	0.000	0.000	0.000
121	A	136	ILE	0	0.052	0.025	33.043	0.005	0.005	0.000	0.000	0.000	0.000
122	A	137	THR	0	0.008	-0.013	36.486	0.007	0.007	0.000	0.000	0.000	0.000
123	A	138	LYS	1	0.908	0.966	38.907	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	139	PHE	0	0.008	-0.012	33.922	0.002	0.002	0.000	0.000	0.000	0.000
125	A	140	LEU	0	0.026	0.015	32.821	0.005	0.005	0.000	0.000	0.000	0.000
126	A	141	LYS	1	0.829	0.899	36.072	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	142	LYS	1	0.834	0.947	36.614	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	143	ASN	0	-0.038	-0.027	31.380	0.005	0.005	0.000	0.000	0.000	0.000
129	A	144	SER	0	0.018	0.003	35.392	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	145	SER	0	-0.056	-0.025	30.630	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	146	GLY	0	-0.026	-0.004	31.636	0.006	0.006	0.000	0.000	0.000	0.000
132	A	147	PHE	0	0.024	0.013	26.419	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	148	LEU	0	-0.025	-0.021	28.897	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	149	VAL	0	-0.044	-0.035	28.417	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	150	GLY	0	0.058	0.047	28.257	0.009	0.009	0.000	0.000	0.000	0.000
136	A	151	ASP	-1	-0.901	-0.942	27.239	0.152	0.152	0.000	0.000	0.000	0.000
137	A	152	LYS	1	0.870	0.932	18.575	-0.287	-0.287	0.000	0.000	0.000	0.000
138	A	153	ILE	0	-0.021	0.011	21.295	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	154	SER	0	-0.009	-0.041	22.162	0.014	0.014	0.000	0.000	0.000	0.000
140	A	155	TRP	0	0.043	-0.014	20.267	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	156	VAL	0	0.034	0.020	22.061	-0.015	-0.015	0.000	0.000	0.000	0.000
142	A	157	ASP	-1	-0.732	-0.841	25.199	0.082	0.082	0.000	0.000	0.000	0.000
143	A	158	LEU	0	0.028	0.009	19.751	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	159	LEU	0	-0.031	-0.007	24.244	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	160	VAL	0	-0.003	-0.005	25.904	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	161	ALA	0	-0.006	0.004	27.174	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	162	GLU	-1	-0.726	-0.830	25.563	0.002	0.002	0.000	0.000	0.000	0.000
148	A	163	HIS	0	0.006	0.015	27.842	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	164	VAL	0	0.021	0.008	30.697	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	165	ALA	0	0.074	0.041	30.017	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.814	-0.865	30.522	-0.028	-0.028	0.000	0.000	0.000	0.000
152	A	167	MET	0	-0.023	-0.023	32.462	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.034	-0.035	35.450	0.000	0.000	0.000	0.000	0.000	0.000
154	A	169	ASN	0	-0.057	-0.033	32.884	0.000	0.000	0.000	0.000	0.000	0.000
155	A	170	ARG	1	0.752	0.872	32.527	0.027	0.027	0.000	0.000	0.000	0.000
156	A	171	VAL	0	-0.025	-0.020	38.417	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	172	PRO	0	0.068	0.036	40.599	0.002	0.002	0.000	0.000	0.000	0.000
158	A	173	GLU	-1	-0.772	-0.881	41.653	0.001	0.001	0.000	0.000	0.000	0.000
159	A	174	TYR	0	-0.056	-0.040	36.244	0.002	0.002	0.000	0.000	0.000	0.000
160	A	175	ILE	0	0.019	0.010	36.914	0.001	0.001	0.000	0.000	0.000	0.000
161	A	176	GLU	-1	-0.919	-0.946	40.371	0.014	0.014	0.000	0.000	0.000	0.000
162	A	177	GLY	0	-0.025	-0.017	44.007	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	178	PHE	0	-0.021	-0.019	39.768	0.001	0.001	0.000	0.000	0.000	0.000
164	A	179	PRO	0	0.042	0.027	39.563	0.002	0.002	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.822	-0.921	37.871	0.040	0.040	0.000	0.000	0.000	0.000
166	A	181	VAL	0	0.021	0.013	34.912	0.005	0.005	0.000	0.000	0.000	0.000
167	A	182	LYS	1	0.943	0.972	34.603	-0.034	-0.034	0.000	0.000	0.000	0.000
168	A	183	ALA	0	-0.019	-0.009	34.657	0.003	0.003	0.000	0.000	0.000	0.000
169	A	184	HIS	0	-0.113	-0.062	29.076	0.002	0.002	0.000	0.000	0.000	0.000
170	A	185	MET	0	0.038	0.030	30.440	0.005	0.005	0.000	0.000	0.000	0.000
171	A	186	GLU	-1	-0.879	-0.946	29.822	0.050	0.050	0.000	0.000	0.000	0.000
172	A	187	ARG	1	0.896	0.956	28.635	-0.077	-0.077	0.000	0.000	0.000	0.000
173	A	188	ILE	0	-0.014	-0.019	24.854	0.014	0.014	0.000	0.000	0.000	0.000
174	A	189	GLN	0	-0.024	-0.029	25.182	0.007	0.007	0.000	0.000	0.000	0.000
175	A	190	GLN	0	0.027	0.026	26.216	0.005	0.005	0.000	0.000	0.000	0.000
176	A	191	THR	0	-0.023	0.001	21.650	0.017	0.017	0.000	0.000	0.000	0.000
177	A	192	PRO	0	0.018	0.001	21.333	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	193	ARG	1	0.811	0.892	13.667	-0.509	-0.509	0.000	0.000	0.000	0.000
179	A	194	ILE	0	-0.006	0.004	19.201	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	195	LYS	1	0.901	0.967	21.213	-0.104	-0.104	0.000	0.000	0.000	0.000
181	A	196	LYS	1	0.997	1.008	15.097	-0.269	-0.269	0.000	0.000	0.000	0.000
182	A	197	TRP	0	-0.073	-0.040	17.097	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	198	ILE	0	-0.020	-0.023	20.221	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	199	GLU	-1	-0.950	-0.988	23.850	0.063	0.063	0.000	0.000	0.000	0.000
185	A	200	THR	0	-0.064	-0.045	20.409	-0.008	-0.008	0.000	0.000	0.000	0.000
186	A	201	ARG	1	0.729	0.876	21.267	-0.017	-0.017	0.000	0.000	0.000	0.000
187	A	202	PRO	0	0.015	-0.011	21.208	0.001	0.001	0.000	0.000	0.000	0.000
188	A	203	GLU	-1	-0.906	-0.936	24.411	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	204	THR	0	-0.033	-0.022	26.127	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	205	PRO	0	0.046	0.021	28.970	0.007	0.007	0.000	0.000	0.000	0.000
191	A	206	PHE	0	0.009	0.023	27.307	0.005	0.005	0.000	0.000	0.000	0.000

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