FMO DATABASE

FMODB ID: R8J18

Calculation Name: 5H5W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H5W

Chain ID: A

ChEMBL ID:

UniProt ID: P24216

Base Structure: X-ray

Registration Date: 2023-09-24

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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1729303.042803
FMO2-HF: Nuclear repulsion	1657836.84916
FMO2-HF: Total energy	-71466.193644
FMO2-MP2: Total energy	-71674.557612

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:70:LEU)

Summations of interaction energy for fragment #1(A:70:LEU)

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.
-5.607	-7.472	9.825	-3.588	-4.37	0.014

Interaction energy analysis for fragmet #1(A:70:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / 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	72	ALA	0	0.032	0.021	3.888	-0.009	1.215	-0.003	-0.566	-0.654	0.001
4	A	73	THR	0	0.019	-0.005	6.232	0.467	0.467	0.000	0.000	0.000	0.000
5	A	74	SER	0	0.017	0.009	9.369	0.035	0.035	0.000	0.000	0.000	0.000
6	A	75	THR	0	-0.049	-0.038	12.755	0.067	0.067	0.000	0.000	0.000	0.000
7	A	76	THR	0	-0.027	-0.021	15.263	-0.024	-0.024	0.000	0.000	0.000	0.000
8	A	77	SER	0	0.006	-0.008	19.116	0.027	0.027	0.000	0.000	0.000	0.000
9	A	78	SER	0	-0.009	-0.010	22.018	-0.008	-0.008	0.000	0.000	0.000	0.000
10	A	79	THR	0	-0.026	-0.033	25.312	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	80	THR	0	0.012	0.001	25.368	0.001	0.001	0.000	0.000	0.000	0.000
12	A	81	ALA	0	0.021	0.025	26.379	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	82	PHE	0	0.048	0.025	21.582	0.008	0.008	0.000	0.000	0.000	0.000
14	A	83	SER	0	-0.014	0.000	19.961	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	84	ALA	0	0.027	0.006	15.634	0.022	0.022	0.000	0.000	0.000	0.000
16	A	85	THR	0	-0.024	0.010	12.636	-0.024	-0.024	0.000	0.000	0.000	0.000
17	A	86	THR	0	0.007	-0.007	8.563	0.057	0.057	0.000	0.000	0.000	0.000
18	A	87	ALA	0	-0.005	0.014	6.484	-0.193	-0.193	0.000	0.000	0.000	0.000
19	A	88	GLY	0	-0.022	-0.022	2.264	-1.073	-0.864	1.073	-0.766	-0.516	0.001
20	A	89	ASN	0	-0.040	-0.045	2.104	-4.534	-7.928	8.756	-2.251	-3.111	0.012
21	A	90	ALA	0	0.057	0.051	5.173	-0.507	-0.411	-0.001	-0.005	-0.089	0.000
22	A	91	ILE	0	0.008	0.009	8.366	-0.072	-0.072	0.000	0.000	0.000	0.000
23	A	92	ALA	0	0.017	0.016	11.389	-0.123	-0.123	0.000	0.000	0.000	0.000
24	A	93	GLY	0	-0.005	-0.007	13.025	0.027	0.027	0.000	0.000	0.000	0.000
25	A	94	LYS	1	0.849	0.921	16.826	-0.127	-0.127	0.000	0.000	0.000	0.000
26	A	95	TYR	0	-0.013	-0.025	14.078	0.015	0.015	0.000	0.000	0.000	0.000
27	A	96	THR	0	-0.003	0.000	20.222	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	97	ILE	0	-0.024	-0.002	19.998	0.017	0.017	0.000	0.000	0.000	0.000
29	A	98	SER	0	-0.036	-0.007	24.556	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	99	VAL	0	0.051	0.004	25.561	0.011	0.011	0.000	0.000	0.000	0.000
31	A	100	THR	0	-0.054	-0.033	28.355	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	101	HIS	0	-0.009	-0.013	30.599	-0.009	-0.009	0.000	0.000	0.000	0.000
33	A	102	LEU	0	0.039	0.031	27.823	0.006	0.006	0.000	0.000	0.000	0.000
34	A	103	ALA	0	0.014	0.012	27.712	0.000	0.000	0.000	0.000	0.000	0.000
35	A	104	GLN	0	-0.072	-0.048	29.604	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	105	ALA	0	0.056	0.037	32.500	0.004	0.004	0.000	0.000	0.000	0.000
37	A	106	GLN	0	0.025	0.022	33.762	0.000	0.000	0.000	0.000	0.000	0.000
38	A	107	THR	0	-0.045	-0.034	37.374	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	108	LEU	0	-0.032	-0.007	39.985	0.001	0.001	0.000	0.000	0.000	0.000
40	A	109	THR	0	0.012	-0.016	43.451	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	110	THR	0	0.034	0.013	46.405	0.001	0.001	0.000	0.000	0.000	0.000
42	A	111	ARG	1	0.831	0.908	49.998	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	112	THR	0	-0.028	-0.006	52.327	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	113	THR	0	-0.042	-0.047	53.545	0.000	0.000	0.000	0.000	0.000	0.000
45	A	114	ARG	1	0.802	0.895	55.222	0.000	0.000	0.000	0.000	0.000	0.000
46	A	115	ASP	-1	-0.753	-0.865	56.755	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	116	ASP	-1	-0.815	-0.873	57.020	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	117	THR	0	0.024	0.002	52.293	0.001	0.001	0.000	0.000	0.000	0.000
49	A	118	LYS	1	0.857	0.929	53.192	0.007	0.007	0.000	0.000	0.000	0.000
50	A	119	THR	0	-0.024	-0.043	56.458	0.000	0.000	0.000	0.000	0.000	0.000
51	A	120	ALA	0	-0.025	-0.008	57.453	0.000	0.000	0.000	0.000	0.000	0.000
52	A	121	ILE	0	-0.025	-0.022	53.967	0.000	0.000	0.000	0.000	0.000	0.000
53	A	122	ALA	0	-0.018	-0.001	56.406	0.001	0.001	0.000	0.000	0.000	0.000
54	A	123	THR	0	-0.079	-0.056	58.361	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	124	SER	0	-0.040	-0.020	59.938	0.000	0.000	0.000	0.000	0.000	0.000
56	A	125	ASP	-1	-0.883	-0.942	56.690	0.004	0.004	0.000	0.000	0.000	0.000
57	A	126	SER	0	-0.077	-0.035	53.773	0.001	0.001	0.000	0.000	0.000	0.000
58	A	127	LYS	1	0.836	0.885	50.373	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	128	LEU	0	0.030	0.026	45.541	0.001	0.001	0.000	0.000	0.000	0.000
60	A	129	THR	0	-0.018	-0.010	44.667	0.000	0.000	0.000	0.000	0.000	0.000
61	A	130	ILE	0	-0.006	0.002	40.002	0.000	0.000	0.000	0.000	0.000	0.000
62	A	131	GLN	0	-0.015	-0.022	38.388	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	132	GLN	0	-0.015	-0.010	34.641	0.000	0.000	0.000	0.000	0.000	0.000
64	A	133	GLY	0	0.070	0.052	35.705	0.001	0.001	0.000	0.000	0.000	0.000
65	A	134	GLY	0	0.002	-0.007	32.177	0.000	0.000	0.000	0.000	0.000	0.000
66	A	135	ASP	-1	-0.972	-0.993	32.385	0.066	0.066	0.000	0.000	0.000	0.000
67	A	136	LYS	1	0.803	0.909	30.578	-0.051	-0.051	0.000	0.000	0.000	0.000
68	A	137	ASP	-1	-0.908	-0.947	34.658	0.032	0.032	0.000	0.000	0.000	0.000
69	A	138	PRO	0	-0.037	-0.006	37.548	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	139	ILE	0	-0.001	-0.009	37.671	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	140	THR	0	-0.045	-0.033	41.526	0.000	0.000	0.000	0.000	0.000	0.000
72	A	141	ILE	0	-0.041	-0.027	42.442	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	142	ASP	-1	-0.815	-0.888	46.422	0.009	0.009	0.000	0.000	0.000	0.000
74	A	143	ILE	0	-0.035	-0.017	48.086	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	144	SER	0	0.032	0.024	51.802	0.001	0.001	0.000	0.000	0.000	0.000
76	A	145	ALA	0	0.084	0.028	55.376	0.000	0.000	0.000	0.000	0.000	0.000
77	A	146	ALA	0	-0.028	0.003	57.291	0.000	0.000	0.000	0.000	0.000	0.000
78	A	147	ASN	0	-0.033	-0.028	51.065	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	148	SER	0	0.027	0.010	52.456	0.000	0.000	0.000	0.000	0.000	0.000
80	A	149	SER	0	0.030	0.032	54.338	0.000	0.000	0.000	0.000	0.000	0.000
81	A	150	LEU	0	0.010	0.002	50.826	0.000	0.000	0.000	0.000	0.000	0.000
82	A	151	SER	0	-0.068	-0.059	49.483	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	152	GLY	0	0.013	0.022	48.739	0.000	0.000	0.000	0.000	0.000	0.000
84	A	153	ILE	0	0.042	0.018	47.401	0.000	0.000	0.000	0.000	0.000	0.000
85	A	154	ARG	1	0.818	0.881	44.546	0.008	0.008	0.000	0.000	0.000	0.000
86	A	155	ASP	-1	-0.824	-0.885	44.113	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	156	ALA	0	0.013	0.016	44.468	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	157	ILE	0	0.012	0.004	40.856	0.001	0.001	0.000	0.000	0.000	0.000
89	A	158	ASN	0	-0.002	-0.011	39.866	0.002	0.002	0.000	0.000	0.000	0.000
90	A	159	ASN	0	-0.101	-0.064	39.518	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	160	ALA	0	0.030	0.020	40.274	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	161	LYS	1	0.817	0.915	35.340	0.007	0.007	0.000	0.000	0.000	0.000
93	A	162	ALA	0	0.059	0.045	35.805	0.002	0.002	0.000	0.000	0.000	0.000
94	A	163	GLY	0	0.025	0.005	33.618	0.002	0.002	0.000	0.000	0.000	0.000
95	A	164	VAL	0	-0.017	-0.006	34.362	0.002	0.002	0.000	0.000	0.000	0.000
96	A	165	SER	0	-0.016	0.005	36.379	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	166	ALA	0	0.016	0.006	38.254	0.002	0.002	0.000	0.000	0.000	0.000
98	A	167	SER	0	-0.046	-0.019	41.764	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	168	ILE	0	-0.011	-0.019	43.675	0.001	0.001	0.000	0.000	0.000	0.000
100	A	169	ILE	0	0.005	0.013	44.187	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	170	ASN	0	-0.016	-0.016	48.044	0.001	0.001	0.000	0.000	0.000	0.000
102	A	171	VAL	0	-0.003	-0.009	50.455	0.000	0.000	0.000	0.000	0.000	0.000
103	A	172	GLY	0	0.028	0.027	52.410	0.000	0.000	0.000	0.000	0.000	0.000
104	A	173	ASN	0	-0.087	-0.079	55.339	0.000	0.000	0.000	0.000	0.000	0.000
105	A	174	GLY	0	-0.017	0.008	57.907	0.000	0.000	0.000	0.000	0.000	0.000
106	A	175	GLU	-1	-0.842	-0.880	56.163	0.001	0.001	0.000	0.000	0.000	0.000
107	A	176	TYR	0	-0.057	-0.034	51.818	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	177	ARG	1	0.885	0.948	49.638	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	178	LEU	0	-0.009	0.002	46.536	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	179	SER	0	0.026	0.010	42.756	0.002	0.002	0.000	0.000	0.000	0.000
111	A	180	VAL	0	-0.019	-0.010	40.578	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	181	THR	0	0.018	0.012	35.600	0.002	0.002	0.000	0.000	0.000	0.000
113	A	182	SER	0	0.024	0.018	33.462	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	183	ASN	0	-0.043	-0.039	31.531	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	184	ASP	-1	-0.897	-0.920	27.572	0.023	0.023	0.000	0.000	0.000	0.000
116	A	185	THR	0	-0.076	-0.067	27.793	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	186	GLY	0	0.103	0.040	29.389	0.005	0.005	0.000	0.000	0.000	0.000
118	A	187	LEU	0	-0.065	-0.035	30.824	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	188	ASP	-1	-0.845	-0.898	30.046	0.059	0.059	0.000	0.000	0.000	0.000
120	A	189	ASN	0	-0.021	-0.017	29.519	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	190	ALA	0	-0.007	0.004	33.694	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	191	MET	0	-0.033	-0.013	37.115	0.001	0.001	0.000	0.000	0.000	0.000
123	A	192	THR	0	-0.063	-0.033	39.647	0.001	0.001	0.000	0.000	0.000	0.000
124	A	193	LEU	0	-0.027	-0.006	42.549	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	194	SER	0	-0.004	0.007	45.604	0.000	0.000	0.000	0.000	0.000	0.000
126	A	195	VAL	0	0.032	0.002	48.718	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	196	SER	0	-0.033	-0.009	51.478	0.000	0.000	0.000	0.000	0.000	0.000
128	A	197	GLY	0	0.039	0.000	54.017	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	198	ASP	-1	-0.740	-0.870	56.579	0.006	0.006	0.000	0.000	0.000	0.000
130	A	199	ASP	-1	-0.865	-0.931	56.689	0.011	0.011	0.000	0.000	0.000	0.000
131	A	200	ALA	0	-0.026	0.022	58.036	0.000	0.000	0.000	0.000	0.000	0.000
132	A	201	LEU	0	0.003	-0.010	52.058	0.000	0.000	0.000	0.000	0.000	0.000
133	A	202	GLN	0	0.070	0.034	51.746	0.000	0.000	0.000	0.000	0.000	0.000
134	A	203	SER	0	-0.075	-0.063	53.432	0.001	0.001	0.000	0.000	0.000	0.000
135	A	204	PHE	0	-0.033	-0.012	51.811	0.000	0.000	0.000	0.000	0.000	0.000
136	A	205	MET	0	-0.041	-0.025	46.858	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	206	GLY	0	0.003	0.021	48.772	0.001	0.001	0.000	0.000	0.000	0.000
138	A	207	TYR	0	-0.038	-0.049	42.954	0.000	0.000	0.000	0.000	0.000	0.000
139	A	208	ASP	-1	-0.748	-0.849	46.158	0.028	0.028	0.000	0.000	0.000	0.000
140	A	209	ALA	0	0.007	0.002	43.911	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	210	SER	0	-0.085	-0.056	46.031	0.001	0.001	0.000	0.000	0.000	0.000
142	A	211	ALA	0	-0.022	-0.003	48.843	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	212	SER	0	-0.026	-0.023	51.253	0.000	0.000	0.000	0.000	0.000	0.000
144	A	213	SER	0	-0.057	-0.028	53.768	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	214	ASN	0	-0.007	0.003	49.599	0.000	0.000	0.000	0.000	0.000	0.000
146	A	215	GLY	0	0.088	0.059	51.760	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	216	MET	0	-0.049	-0.008	46.150	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	217	GLU	-1	-0.866	-0.939	47.792	0.011	0.011	0.000	0.000	0.000	0.000
149	A	218	VAL	0	0.000	-0.003	41.807	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	219	SER	0	-0.038	-0.021	43.410	0.001	0.001	0.000	0.000	0.000	0.000
151	A	220	VAL	0	0.013	0.007	36.901	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	221	ALA	0	0.023	0.009	38.799	0.001	0.001	0.000	0.000	0.000	0.000
153	A	222	ALA	0	0.031	0.024	35.385	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	223	GLN	0	-0.064	-0.040	33.034	0.000	0.000	0.000	0.000	0.000	0.000
155	A	224	ASN	0	0.025	0.005	29.313	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	225	ALA	0	0.022	0.022	26.039	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	226	GLN	0	-0.037	-0.027	27.739	0.005	0.005	0.000	0.000	0.000	0.000
158	A	227	LEU	0	0.006	0.005	22.521	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	228	THR	0	-0.017	-0.007	26.003	0.006	0.006	0.000	0.000	0.000	0.000
160	A	229	VAL	0	0.035	0.010	19.548	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	230	ASN	0	-0.023	-0.030	20.147	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	231	ASN	0	-0.036	-0.025	23.676	0.002	0.002	0.000	0.000	0.000	0.000
163	A	232	VAL	0	0.001	0.022	22.548	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	233	ALA	0	0.001	0.000	24.845	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	234	ILE	0	-0.015	-0.010	20.834	0.012	0.012	0.000	0.000	0.000	0.000
166	A	235	GLU	-1	-0.829	-0.886	25.158	0.065	0.065	0.000	0.000	0.000	0.000
167	A	236	ASN	0	-0.037	-0.039	21.902	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	237	SER	0	0.029	0.004	25.589	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	238	SER	0	0.010	0.016	22.275	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	239	ASN	0	0.039	0.004	24.583	0.012	0.012	0.000	0.000	0.000	0.000
171	A	240	THR	0	-0.047	-0.023	18.746	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	241	ILE	0	-0.009	0.007	18.909	0.006	0.006	0.000	0.000	0.000	0.000
173	A	242	SER	0	-0.018	-0.015	14.412	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	243	ASP	-1	-0.840	-0.906	14.819	0.194	0.194	0.000	0.000	0.000	0.000
175	A	244	ALA	0	-0.013	-0.010	17.109	0.029	0.029	0.000	0.000	0.000	0.000
176	A	245	LEU	0	-0.042	-0.026	15.146	0.004	0.004	0.000	0.000	0.000	0.000
177	A	246	GLU	-1	-0.897	-0.946	11.356	0.756	0.756	0.000	0.000	0.000	0.000
178	A	247	ASN	0	-0.087	-0.045	7.315	-0.117	-0.117	0.000	0.000	0.000	0.000
179	A	248	ILE	0	0.020	0.009	9.281	-0.115	-0.115	0.000	0.000	0.000	0.000
180	A	249	THR	0	-0.022	-0.013	12.103	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	250	LEU	0	-0.002	0.007	14.671	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	251	ASN	0	-0.011	-0.001	17.682	0.001	0.001	0.000	0.000	0.000	0.000
183	A	252	LEU	0	-0.007	-0.001	20.803	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	253	ASN	0	-0.061	-0.048	23.683	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	254	ASP	-1	-0.872	-0.934	27.189	0.003	0.003	0.000	0.000	0.000	0.000
186	A	255	VAL	0	-0.017	0.000	28.884	0.006	0.006	0.000	0.000	0.000	0.000
187	A	256	THR	0	-0.033	0.004	27.480	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	257	THR	0	-0.005	-0.014	30.647	0.001	0.001	0.000	0.000	0.000	0.000
189	A	258	GLY	0	0.002	0.003	32.203	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	259	ASN	0	-0.019	-0.018	28.323	0.010	0.010	0.000	0.000	0.000	0.000
191	A	260	GLN	0	0.042	0.058	26.561	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	261	THR	0	-0.037	-0.034	22.894	0.012	0.012	0.000	0.000	0.000	0.000
193	A	262	LEU	0	0.027	0.047	16.468	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	263	THR	0	-0.067	-0.043	18.082	0.022	0.022	0.000	0.000	0.000	0.000
195	A	264	ILE	0	0.032	0.023	11.770	-0.032	-0.032	0.000	0.000	0.000	0.000
196	A	265	THR	0	-0.015	-0.017	13.560	0.057	0.057	0.000	0.000	0.000	0.000
197	A	266	GLN	0	0.037	0.022	7.609	0.111	0.111	0.000	0.000	0.000	0.000
198	A	267	ASP	-1	-0.881	-0.908	8.935	-0.640	-0.640	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:70:LEU)