FMO DATABASE

FMODB ID: JQ999

Calculation Name: 2PTH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PTH

Chain ID: A

ChEMBL ID:

UniProt ID: P0A7D1

Base Structure: X-ray

Registration Date: 2023-09-23

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2091002.097439
FMO2-HF: Nuclear repulsion	2018413.430715
FMO2-HF: Total energy	-72588.666724
FMO2-MP2: Total energy	-72803.586724

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:THR)

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

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.
-25.844	-14.615	1.607	-5.794	-7.042	-0.033

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.015

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	LYS	1	0.893	0.922	3.085	1.504	4.445	0.066	-1.378	-1.630	0.005
4	A	4	LEU	0	-0.054	-0.022	4.756	0.175	0.274	-0.001	-0.007	-0.091	0.000
5	A	5	ILE	0	0.030	0.022	8.361	0.042	0.042	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.028	-0.025	10.823	-0.049	-0.049	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.036	0.020	14.295	0.064	0.064	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.063	-0.041	17.574	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.015	-0.001	20.439	0.022	0.022	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.018	0.011	23.909	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.040	0.024	26.866	0.006	0.006	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.056	0.023	27.973	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.003	-0.021	30.694	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.902	-0.923	32.675	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.028	-0.042	29.899	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.006	0.017	28.514	0.007	0.007	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.004	-0.002	28.250	0.007	0.007	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.063	-0.037	29.570	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.919	0.935	27.515	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.079	-0.064	25.702	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.007	0.007	24.226	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.038	0.024	22.403	0.003	0.003	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.010	-0.009	18.727	0.020	0.020	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.008	-0.012	18.516	0.012	0.012	0.000	0.000	0.000	0.000
25	A	25	TRP	0	0.014	0.015	20.446	0.011	0.011	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.007	-0.003	12.443	0.000	0.000	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.003	-0.004	14.914	0.020	0.020	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.895	-0.949	16.879	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.051	-0.015	18.540	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.025	-0.017	12.298	0.005	0.005	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.024	0.013	15.994	-0.021	-0.021	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.883	-0.935	17.644	0.045	0.045	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.832	0.886	17.691	-0.207	-0.207	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.002	0.009	12.981	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.780	0.879	17.457	-0.047	-0.047	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.014	0.017	16.761	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.023	-0.023	18.572	0.003	0.003	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.014	0.024	17.106	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.859	0.914	20.389	0.236	0.236	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.849	-0.905	21.211	-0.135	-0.135	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.838	-0.891	18.835	-0.296	-0.296	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.045	0.003	22.322	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.831	0.931	19.611	0.353	0.353	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.013	-0.017	17.297	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.010	-0.016	19.906	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.124	0.056	20.659	0.014	0.014	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.037	-0.006	20.420	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.045	-0.035	16.075	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.017	-0.005	15.317	0.014	0.014	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.770	0.846	11.009	0.762	0.762	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.005	0.004	10.658	0.052	0.052	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.004	0.005	9.524	-0.093	-0.093	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.016	-0.008	7.732	0.147	0.147	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.049	0.027	6.870	-0.039	-0.039	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.067	-0.031	7.476	-0.110	-0.110	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.893	-0.947	2.372	-21.802	-16.197	1.007	-3.536	-3.076	-0.045
57	A	57	ASP	-1	-0.842	-0.882	5.784	-0.261	-0.261	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.008	0.009	5.576	-0.278	-0.278	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.920	0.964	7.762	0.883	0.883	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.013	0.007	10.341	0.069	0.069	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.007	-0.015	13.114	-0.049	-0.049	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.040	0.032	15.649	0.035	0.035	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.044	-0.028	18.305	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.030	-0.034	21.001	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.056	-0.032	23.356	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.047	0.023	25.773	0.006	0.006	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.055	0.039	23.524	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.034	-0.027	24.456	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.023	0.002	25.718	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.006	-0.014	20.525	-0.015	-0.015	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.023	-0.020	19.582	-0.026	-0.026	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.899	0.964	19.540	0.121	0.121	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.038	0.025	19.235	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.000	0.004	13.992	-0.039	-0.039	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.032	0.020	15.090	-0.074	-0.074	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.005	0.014	16.728	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.006	-0.001	12.526	-0.049	-0.049	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.006	0.002	11.831	-0.077	-0.077	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.015	-0.017	12.777	-0.073	-0.073	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.008	-0.012	15.418	0.007	0.007	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.026	-0.030	10.496	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.907	0.968	10.539	0.534	0.534	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.029	0.000	6.831	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.030	0.014	7.153	0.455	0.455	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.009	-0.019	8.262	-0.198	-0.198	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.890	-0.944	6.167	-1.137	-1.137	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.780	-0.865	3.462	-4.363	-3.821	0.004	-0.108	-0.438	0.000
88	A	88	ILE	0	-0.029	-0.015	5.226	0.564	0.581	-0.001	-0.008	-0.008	0.000
89	A	89	LEU	0	0.008	0.007	8.010	0.108	0.108	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.025	-0.018	9.786	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.015	0.015	13.605	0.062	0.062	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.053	-0.055	15.637	-0.039	-0.039	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.746	-0.835	19.147	0.079	0.079	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.820	-0.906	21.026	0.113	0.113	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.029	0.005	23.076	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.945	-0.972	24.542	0.106	0.106	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.074	-0.026	20.552	0.018	0.018	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.021	0.010	25.070	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.031	0.004	25.626	0.016	0.016	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.014	0.018	25.146	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.051	-0.025	21.803	0.023	0.023	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.047	0.015	17.782	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.873	0.944	16.597	-0.313	-0.313	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.081	0.042	11.241	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.848	0.923	12.860	-0.204	-0.204	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.052	0.041	8.269	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.031	0.028	11.604	0.015	0.015	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.045	-0.034	14.003	0.040	0.040	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.035	0.013	17.764	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.059	0.024	19.334	0.012	0.012	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.007	0.006	21.443	0.008	0.008	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.010	-0.004	24.077	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.012	-0.003	22.373	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.013	-0.039	23.457	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.073	0.056	22.439	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.011	-0.008	17.204	-0.029	-0.029	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.905	0.955	19.746	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.794	-0.877	21.993	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.028	0.013	15.733	-0.022	-0.022	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.021	-0.001	17.486	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.048	-0.014	18.588	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.857	0.902	20.092	0.137	0.137	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.023	0.014	13.521	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.004	0.000	16.952	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.068	-0.041	19.547	0.020	0.020	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.069	0.040	13.459	0.052	0.052	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.018	0.000	15.466	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.078	-0.031	11.331	0.104	0.104	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.069	0.053	9.419	-0.105	-0.105	0.000	0.000	0.000	0.000
130	A	130	HIS	0	0.028	-0.008	5.002	0.685	0.685	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.774	0.886	9.840	-0.056	-0.056	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.001	0.012	12.836	0.096	0.096	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.811	0.881	14.305	-0.250	-0.250	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.047	0.010	17.901	0.035	0.035	0.000	0.000	0.000	0.000
135	A	135	GLY	0	0.004	0.004	20.263	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.032	-0.011	23.617	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.005	0.007	26.747	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.047	0.014	29.231	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.029	-0.009	31.466	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.016	0.015	34.710	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.828	-0.909	36.225	0.036	0.036	0.000	0.000	0.000	0.000
142	A	142	LYS	1	1.004	0.968	32.693	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.062	-0.024	35.457	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.908	0.949	37.142	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.000	0.006	30.916	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.013	0.011	33.044	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.041	0.014	34.101	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.002	0.005	29.942	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.037	-0.002	28.773	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.035	-0.007	30.076	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.047	0.035	32.559	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.931	0.966	32.021	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.000	0.009	29.596	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.013	0.009	32.726	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.031	-0.003	33.526	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.006	0.000	33.048	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.810	-0.894	30.675	0.087	0.087	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.053	-0.040	27.047	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.948	0.981	28.093	-0.075	-0.075	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.020	0.016	27.736	0.012	0.012	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.002	-0.006	23.686	0.020	0.020	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.851	-0.926	23.309	0.126	0.126	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.874	-0.922	23.171	0.197	0.197	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.035	-0.013	21.123	0.029	0.029	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.004	0.006	18.917	0.047	0.047	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.763	-0.825	18.131	0.279	0.279	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.769	-0.860	17.946	0.466	0.466	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.014	0.002	15.186	0.083	0.083	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.009	0.008	13.653	0.129	0.129	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.846	0.907	13.140	-0.198	-0.198	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.051	-0.026	12.886	0.086	0.086	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.015	-0.031	8.767	0.222	0.222	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.890	-0.940	8.315	0.906	0.906	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.009	-0.010	8.874	0.116	0.116	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.023	-0.009	3.576	-0.676	-0.418	0.002	-0.050	-0.209	0.000
176	A	176	PHE	0	-0.034	-0.021	2.849	-0.800	0.895	0.531	-0.707	-1.519	0.007
177	A	177	THR	0	0.001	0.010	5.547	-0.575	-0.503	-0.001	0.000	-0.071	0.000
178	A	178	ASP	-1	-0.885	-0.936	8.479	0.752	0.752	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.024	0.022	6.647	-0.105	-0.105	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.022	0.000	6.292	-0.432	-0.432	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.002	0.004	7.906	-0.321	-0.321	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.902	0.943	11.294	-1.091	-1.091	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.032	0.033	9.616	-0.187	-0.187	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.028	-0.037	10.938	-0.206	-0.206	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.046	-0.025	13.144	-0.123	-0.123	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.838	0.899	15.291	-0.607	-0.607	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.042	0.016	14.210	-0.078	-0.078	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.079	-0.052	15.914	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.046	0.031	18.689	-0.044	-0.044	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.028	0.024	20.260	-0.043	-0.043	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.777	0.870	22.026	-0.220	-0.220	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.022	0.001	23.800	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.023	0.002	25.238	0.001	0.001	0.000	0.000	0.000	0.000

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