FMO DATABASE

FMODB ID: 3JVVL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2102005.410064
FMO2-HF: Nuclear repulsion	2029416.602666
FMO2-HF: Total energy	-72588.807398
FMO2-MP2: Total energy	-72803.749393

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.
-38.634	-35.335	16.528	-10.777	-9.051	-0.077

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 : -0.006 / q_NPA : -0.023

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	0.869	0.920	2.935	0.980	3.590	0.095	-1.115	-1.591	0.003
4	A	4	LEU	0	-0.054	-0.022	4.426	-0.081	0.038	-0.001	-0.014	-0.104	0.000
5	A	5	ILE	0	0.024	0.020	7.967	0.039	0.039	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.023	-0.024	10.625	-0.087	-0.087	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.033	0.012	14.051	0.053	0.053	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.080	-0.046	17.514	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.024	0.000	20.443	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.016	0.010	23.878	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.044	0.029	26.565	0.007	0.007	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.053	0.022	27.577	0.002	0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.002	-0.024	30.283	0.006	0.006	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.907	-0.921	32.480	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.010	-0.037	29.510	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ALA	0	-0.003	0.022	28.113	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.018	-0.004	28.228	0.009	0.009	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.062	-0.041	29.715	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	ARG	1	0.890	0.911	27.886	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	20	HIS	0	-0.085	-0.072	26.092	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ASN	0	0.017	0.006	24.629	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.025	0.013	23.044	0.004	0.004	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.019	-0.008	19.227	0.023	0.023	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.013	-0.005	18.724	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	TRP	0	0.027	0.014	19.851	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.004	-0.007	12.550	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.002	0.004	14.881	0.030	0.030	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.879	-0.949	16.695	0.039	0.039	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.052	-0.021	18.555	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.011	-0.008	12.256	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.018	0.004	15.885	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.860	-0.923	17.686	0.071	0.071	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.810	0.896	17.843	-0.213	-0.213	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.004	0.006	12.812	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.768	0.865	17.073	-0.076	-0.076	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.034	0.027	16.674	-0.025	-0.025	0.000	0.000	0.000	0.000
37	A	37	PRO	0	-0.030	-0.016	18.480	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.018	0.022	17.231	-0.024	-0.024	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.851	0.905	19.800	0.175	0.175	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.830	-0.879	21.025	-0.083	-0.083	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.825	-0.874	18.597	-0.229	-0.229	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.051	0.014	21.961	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.827	0.936	18.724	0.295	0.295	0.000	0.000	0.000	0.000
44	A	44	PHE	0	-0.012	-0.019	16.584	-0.025	-0.025	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.024	-0.002	19.637	0.010	0.010	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.133	0.059	20.355	0.012	0.012	0.000	0.000	0.000	0.000
47	A	47	TYR	0	-0.055	-0.026	20.452	-0.012	-0.012	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.050	-0.050	16.063	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.015	-0.013	15.265	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.788	0.856	10.709	0.660	0.660	0.000	0.000	0.000	0.000
51	A	51	VAL	0	0.009	0.009	10.410	0.018	0.018	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.003	0.009	9.270	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.017	-0.006	7.621	0.130	0.130	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.009	-0.008	6.739	0.042	0.042	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.043	-0.018	8.119	-0.026	-0.026	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.863	-0.902	1.666	-33.985	-36.290	16.028	-8.557	-5.166	-0.090
57	A	57	ASP	-1	-0.800	-0.868	5.335	0.033	0.056	-0.001	-0.003	-0.019	0.000
58	A	58	VAL	0	0.000	0.012	5.211	-0.156	-0.156	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.841	0.913	7.613	0.681	0.681	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.023	0.014	10.143	0.114	0.114	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.013	-0.017	12.995	-0.060	-0.060	0.000	0.000	0.000	0.000
62	A	62	VAL	0	0.046	0.021	15.426	0.035	0.035	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.047	-0.019	18.130	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.010	-0.031	20.862	0.012	0.012	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.093	-0.055	22.931	0.000	0.000	0.000	0.000	0.000	0.000
66	A	66	PHE	0	0.039	0.016	25.425	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.071	0.075	23.825	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.045	-0.033	24.105	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.022	0.001	24.994	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.018	-0.004	19.956	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.013	-0.012	18.939	-0.017	-0.017	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.847	0.944	19.003	0.090	0.090	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.026	0.019	18.927	-0.020	-0.020	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.006	0.001	13.516	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.030	0.020	14.566	-0.058	-0.058	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.003	0.017	16.106	-0.039	-0.039	0.000	0.000	0.000	0.000
77	A	77	MET	0	-0.005	-0.002	12.009	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.008	0.000	11.191	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.028	-0.021	12.029	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	80	PHE	0	-0.012	-0.025	14.475	-0.015	-0.015	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.014	-0.022	10.125	0.013	0.013	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.916	0.968	9.639	0.454	0.454	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.014	0.008	6.396	-0.169	-0.169	0.000	0.000	0.000	0.000
84	A	84	ASN	0	0.038	0.020	7.376	0.357	0.357	0.000	0.000	0.000	0.000
85	A	85	PRO	0	0.010	-0.017	8.499	-0.127	-0.127	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.887	-0.943	6.315	-1.058	-1.058	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.765	-0.854	3.578	-3.841	-3.222	0.004	-0.137	-0.486	0.000
88	A	88	ILE	0	-0.039	-0.023	5.495	0.641	0.641	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.005	-0.001	8.289	0.028	0.028	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.022	-0.018	10.079	0.023	0.023	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.020	0.020	13.938	0.032	0.032	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.057	-0.053	15.920	-0.036	-0.036	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.738	-0.826	19.454	0.087	0.087	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.814	-0.895	21.614	0.107	0.107	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.026	0.009	23.673	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	ASP	-1	-0.885	-0.933	24.516	0.107	0.107	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.058	-0.022	20.895	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	PRO	0	0.012	0.011	25.414	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.024	0.005	26.089	0.014	0.014	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.023	0.021	25.729	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.058	-0.033	22.153	0.018	0.018	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.051	0.022	18.357	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.838	0.932	16.935	-0.267	-0.267	0.000	0.000	0.000	0.000
104	A	104	PHE	0	0.081	0.038	11.755	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.820	0.899	13.296	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.054	0.049	8.828	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.037	0.032	11.811	0.020	0.020	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.022	-0.019	14.218	0.038	0.038	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.028	0.007	18.063	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.070	0.035	19.734	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.032	0.024	21.833	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	GLY	0	-0.023	-0.009	24.459	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.003	-0.024	22.700	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	ASN	0	0.022	-0.021	23.700	-0.017	-0.017	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.069	0.052	22.947	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.009	0.005	17.515	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.874	0.932	19.857	0.003	0.003	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.791	-0.872	22.272	-0.111	-0.111	0.000	0.000	0.000	0.000
119	A	119	ILE	0	0.035	0.018	15.808	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.026	-0.005	17.927	-0.027	-0.027	0.000	0.000	0.000	0.000
121	A	121	SER	0	-0.049	-0.011	18.931	-0.017	-0.017	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.839	0.887	19.922	0.100	0.100	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.009	0.022	13.500	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.017	-0.003	16.925	-0.025	-0.025	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.065	-0.043	19.686	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	ASN	0	0.050	0.038	14.097	0.037	0.037	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.020	0.000	15.697	-0.023	-0.023	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.079	-0.024	11.800	0.079	0.079	0.000	0.000	0.000	0.000
129	A	129	PHE	0	0.078	0.040	9.867	-0.090	-0.090	0.000	0.000	0.000	0.000
130	A	130	HIS	0	-0.002	-0.019	5.344	0.583	0.583	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.775	0.881	10.291	-0.035	-0.035	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.008	-0.003	13.159	0.078	0.078	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.790	0.871	14.851	-0.198	-0.198	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.039	0.006	17.886	0.031	0.031	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.008	-0.012	20.515	-0.024	-0.024	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.042	-0.020	23.945	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.008	0.010	27.006	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.057	0.014	29.532	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	139	PRO	0	-0.037	0.000	31.860	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.022	0.015	34.936	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.831	-0.922	36.441	0.036	0.036	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.996	0.971	33.119	-0.031	-0.031	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.051	-0.022	35.727	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.906	0.955	37.380	-0.041	-0.041	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.003	0.004	31.141	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.018	0.013	33.098	0.002	0.002	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.041	0.016	34.239	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.018	-0.009	30.284	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.018	0.000	28.957	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.016	-0.005	30.449	0.001	0.001	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.047	0.040	32.756	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.940	0.974	32.272	-0.041	-0.041	0.000	0.000	0.000	0.000
153	A	153	PRO	0	0.007	0.009	29.656	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	PRO	0	-0.009	-0.001	32.708	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	VAL	0	0.022	0.003	33.636	0.006	0.006	0.000	0.000	0.000	0.000
156	A	156	SER	0	0.025	0.012	33.203	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.795	-0.885	30.844	0.086	0.086	0.000	0.000	0.000	0.000
158	A	158	GLN	0	-0.036	-0.029	27.460	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	LYS	1	0.866	0.931	28.288	-0.084	-0.084	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.018	0.017	27.968	0.011	0.011	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.000	-0.006	23.917	0.017	0.017	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.825	-0.911	23.637	0.126	0.126	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.836	-0.915	23.491	0.190	0.190	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.025	-0.004	21.609	0.026	0.026	0.000	0.000	0.000	0.000
165	A	165	ILE	0	0.016	0.012	19.096	0.042	0.042	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.767	-0.821	18.259	0.278	0.278	0.000	0.000	0.000	0.000
167	A	167	GLU	-1	-0.774	-0.865	18.141	0.431	0.431	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.034	0.019	15.560	0.072	0.072	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.003	0.018	13.904	0.119	0.119	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.826	0.888	13.337	-0.181	-0.181	0.000	0.000	0.000	0.000
171	A	171	CYS	0	-0.071	-0.036	13.255	0.071	0.071	0.000	0.000	0.000	0.000
172	A	172	THR	0	-0.015	-0.035	9.132	0.179	0.179	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.866	-0.923	8.710	0.829	0.829	0.000	0.000	0.000	0.000
174	A	174	MET	0	0.014	0.016	8.939	0.159	0.159	0.000	0.000	0.000	0.000
175	A	175	TRP	0	-0.006	-0.011	3.946	-0.534	-0.365	-0.001	-0.020	-0.148	0.000
176	A	176	PHE	0	-0.036	-0.022	2.925	-1.886	0.178	0.404	-0.931	-1.537	0.010
177	A	177	THR	0	-0.025	-0.021	5.961	-0.438	-0.438	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.875	-0.910	9.198	0.665	0.665	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.039	0.031	6.765	-0.086	-0.086	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.024	0.005	6.703	-0.425	-0.425	0.000	0.000	0.000	0.000
181	A	181	THR	0	0.003	0.008	8.263	-0.254	-0.254	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.894	0.942	11.424	-0.977	-0.977	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.034	0.028	9.989	-0.160	-0.160	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.029	-0.037	11.358	-0.171	-0.171	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.037	-0.024	13.571	-0.100	-0.100	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.827	0.890	15.447	-0.559	-0.559	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.042	0.014	14.757	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.078	-0.047	15.979	-0.049	-0.049	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.069	0.031	18.909	-0.042	-0.042	0.000	0.000	0.000	0.000
190	A	190	PHE	0	0.008	0.014	20.522	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.771	0.872	22.312	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.029	-0.001	24.058	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.024	0.002	25.264	-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)