FMO DATABASE

FMODB ID: G5G41

Calculation Name: 3SH4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SH4

Chain ID: A

ChEMBL ID:

UniProt ID: P98160

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	OptH
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	194
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2022758.174154
FMO2-HF: Nuclear repulsion	1951446.354143
FMO2-HF: Total energy	-71311.82001
FMO2-MP2: Total energy	-71523.847575

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:ASP)

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

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.
17.631	20.298	1.582	-1.798	-2.449	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.920 / q_NPA : -0.961

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	PRO	0	-0.028	-0.034	3.980	-0.736	0.458	-0.009	-0.579	-0.605	0.002
4	A	4	GLY	0	-0.002	-0.008	7.208	-1.329	-1.329	0.000	0.000	0.000	0.000
5	A	5	GLN	0	-0.020	-0.004	2.331	1.289	2.125	1.569	-0.976	-1.429	-0.015
6	A	6	TYR	0	0.028	0.001	3.447	-6.089	-5.452	0.022	-0.243	-0.415	0.002
7	A	7	GLY	0	0.034	0.003	8.038	-2.056	-2.056	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.007	0.003	11.116	0.507	0.507	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.039	-0.031	14.048	-0.687	-0.687	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.006	0.011	17.119	0.064	0.064	0.000	0.000	0.000	0.000
11	A	11	HIS	0	-0.016	-0.049	20.472	0.324	0.324	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.850	-0.910	23.652	10.833	10.833	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.910	-0.952	26.627	9.895	9.895	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.062	-0.021	22.656	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	PHE	0	-0.083	-0.043	21.145	-0.060	-0.060	0.000	0.000	0.000	0.000
16	A	16	LEU	0	0.032	0.021	14.741	0.281	0.281	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.001	0.000	18.965	-0.409	-0.409	0.000	0.000	0.000	0.000
18	A	18	PHE	0	0.026	0.016	13.755	0.481	0.481	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.062	0.035	17.846	-0.768	-0.768	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.075	0.026	20.282	0.467	0.467	0.000	0.000	0.000	0.000
21	A	21	HIS	0	-0.040	-0.017	17.935	0.284	0.284	0.000	0.000	0.000	0.000
22	A	22	VAL	0	-0.042	-0.025	16.310	0.548	0.548	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.008	0.003	18.277	0.549	0.549	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.049	-0.026	21.021	-0.853	-0.853	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.881	0.940	23.289	-11.697	-11.697	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.069	-0.054	26.321	-0.047	-0.047	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.003	0.010	29.102	-0.274	-0.274	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.025	-0.004	31.409	0.215	0.215	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.940	-0.981	32.901	8.569	8.569	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.070	-0.008	27.048	0.055	0.055	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.016	0.023	27.041	0.056	0.056	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.834	-0.921	24.298	12.164	12.164	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.023	-0.014	20.453	-0.411	-0.411	0.000	0.000	0.000	0.000
34	A	34	ILE	0	-0.018	-0.006	19.970	0.479	0.479	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.861	-0.900	17.551	15.686	15.686	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.020	0.005	16.289	0.976	0.976	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.859	-0.925	14.188	19.340	19.340	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.002	-0.012	16.886	0.457	0.457	0.000	0.000	0.000	0.000
39	A	39	ARG	1	0.969	0.995	17.563	-15.440	-15.440	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.025	-0.043	20.828	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.118	0.068	23.869	-0.044	-0.044	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.057	-0.020	26.375	-0.472	-0.472	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.020	0.011	28.393	0.137	0.137	0.000	0.000	0.000	0.000
44	A	44	SER	0	0.015	-0.008	31.185	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.023	0.023	28.150	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.069	-0.029	25.144	0.106	0.106	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.011	0.011	21.447	0.331	0.331	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.008	-0.007	19.977	0.608	0.608	0.000	0.000	0.000	0.000
49	A	49	TRP	0	0.029	0.015	22.951	-0.630	-0.630	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.003	0.002	24.152	0.404	0.404	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.029	0.009	26.017	-0.301	-0.301	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.043	-0.021	29.059	0.299	0.299	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.831	-0.901	29.394	10.202	10.202	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.007	-0.008	30.850	-0.331	-0.331	0.000	0.000	0.000	0.000
55	A	55	GLY	0	-0.013	-0.018	32.839	0.018	0.018	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.920	-0.935	33.692	8.426	8.426	0.000	0.000	0.000	0.000
57	A	57	ALA	0	-0.006	-0.021	36.307	0.046	0.046	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.017	0.004	38.599	-0.206	-0.206	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.018	-0.027	31.649	0.117	0.117	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.024	0.024	35.548	0.096	0.096	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.909	0.932	36.022	-7.824	-7.824	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.778	-0.877	33.082	8.822	8.822	0.000	0.000	0.000	0.000
63	A	63	PHE	0	-0.074	-0.047	30.217	0.043	0.043	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.019	-0.003	26.017	-0.226	-0.226	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.043	-0.021	26.495	0.098	0.098	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.047	0.011	22.258	-0.175	-0.175	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.009	-0.003	25.691	0.169	0.169	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.011	0.019	25.479	0.047	0.047	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.004	-0.030	28.899	-0.218	-0.218	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.883	-0.927	32.699	8.291	8.291	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.015	-0.019	30.256	-0.080	-0.080	0.000	0.000	0.000	0.000
72	A	72	HIS	1	0.809	0.931	29.687	-8.650	-8.650	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.033	0.025	24.999	0.061	0.061	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.031	-0.021	28.535	-0.421	-0.421	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.008	0.009	27.075	0.382	0.382	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.834	0.910	29.309	-9.157	-9.157	0.000	0.000	0.000	0.000
77	A	77	TYR	0	-0.003	-0.014	30.423	0.312	0.312	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.036	0.027	32.239	-0.422	-0.422	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.011	-0.009	32.705	0.211	0.211	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.094	0.048	35.821	-0.070	-0.070	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.072	-0.036	39.092	-0.170	-0.170	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.021	-0.019	39.876	-0.189	-0.189	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.799	-0.882	36.593	8.529	8.529	0.000	0.000	0.000	0.000
84	A	84	ALA	0	-0.007	0.003	34.438	-0.237	-0.237	0.000	0.000	0.000	0.000
85	A	85	ARG	1	0.932	0.958	33.967	-8.152	-8.152	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.066	-0.003	31.445	-0.265	-0.265	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.009	-0.021	31.903	0.250	0.250	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.009	-0.011	29.679	-0.118	-0.118	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.879	-0.922	31.849	8.375	8.375	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.849	-0.912	31.677	8.853	8.853	0.000	0.000	0.000	0.000
91	A	91	PRO	0	-0.113	-0.065	31.180	0.278	0.278	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.045	0.008	24.416	0.153	0.153	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.090	-0.032	26.120	0.352	0.352	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.750	-0.866	26.159	11.100	11.100	0.000	0.000	0.000	0.000
95	A	95	GLY	0	-0.051	-0.006	24.487	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.927	-0.973	22.738	11.835	11.835	0.000	0.000	0.000	0.000
97	A	97	TRP	0	-0.170	-0.102	15.218	0.516	0.516	0.000	0.000	0.000	0.000
98	A	98	HIS	1	0.846	0.888	20.268	-12.405	-12.405	0.000	0.000	0.000	0.000
99	A	99	ARG	1	0.922	0.973	16.418	-16.571	-16.571	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.025	0.005	20.202	-0.791	-0.791	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.040	-0.026	20.920	0.605	0.605	0.000	0.000	0.000	0.000
102	A	102	ALA	0	-0.037	-0.015	22.938	-0.689	-0.689	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.011	-0.001	24.129	0.397	0.397	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.854	0.910	26.788	-10.894	-10.894	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.915	-0.953	28.905	10.153	10.153	0.000	0.000	0.000	0.000
106	A	106	GLY	0	0.060	0.030	31.635	-0.343	-0.343	0.000	0.000	0.000	0.000
107	A	107	ARG	1	0.888	0.936	33.484	-7.697	-7.697	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.911	0.981	34.371	-9.013	-9.013	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.062	0.036	31.226	0.304	0.304	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.049	-0.050	29.643	-0.273	-0.273	0.000	0.000	0.000	0.000
111	A	111	ILE	0	-0.004	0.001	27.627	0.358	0.358	0.000	0.000	0.000	0.000
112	A	112	GLN	0	-0.012	-0.006	25.144	0.049	0.049	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.009	-0.012	24.965	0.487	0.487	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.732	-0.850	23.035	12.539	12.539	0.000	0.000	0.000	0.000
115	A	115	GLY	0	-0.053	-0.016	24.105	-0.080	-0.080	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.959	-0.976	24.983	10.405	10.405	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.893	-0.935	28.679	9.718	9.718	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.062	-0.039	28.479	0.069	0.069	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.029	0.034	31.428	-0.369	-0.369	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.033	-0.034	32.428	0.191	0.191	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.038	0.010	34.662	-0.211	-0.211	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.925	0.958	35.670	-7.709	-7.709	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.050	0.049	36.519	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.020	0.022	38.276	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.036	-0.002	40.982	0.149	0.149	0.000	0.000	0.000	0.000
126	A	126	PRO	0	0.008	-0.011	42.690	-0.117	-0.117	0.000	0.000	0.000	0.000
127	A	127	ASN	0	-0.011	-0.013	38.475	-0.064	-0.064	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.035	-0.001	36.515	0.083	0.083	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.020	-0.015	33.406	0.284	0.284	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.021	0.006	29.031	-0.170	-0.170	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.063	-0.042	31.376	0.174	0.174	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.044	-0.006	28.968	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.937	0.963	27.196	-9.731	-9.731	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.040	0.025	26.901	0.181	0.181	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.029	-0.033	23.146	0.227	0.227	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.046	-0.010	19.825	-0.408	-0.408	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.012	-0.011	20.713	0.423	0.423	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.011	-0.016	17.036	-0.039	-0.039	0.000	0.000	0.000	0.000
139	A	139	GLY	0	0.009	-0.004	20.122	0.054	0.054	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.059	0.021	21.521	-0.419	-0.419	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.028	-0.018	24.169	0.289	0.289	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.017	0.021	25.620	-0.210	-0.210	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.772	-0.829	28.448	8.410	8.410	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.034	-0.017	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.043	0.046	30.580	-0.058	-0.058	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.033	-0.074	33.891	-0.208	-0.208	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.064	-0.010	27.018	-0.045	-0.045	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.046	-0.036	29.943	-0.101	-0.101	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.032	-0.012	32.538	-0.162	-0.162	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.021	-0.019	35.594	-0.227	-0.227	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.714	0.843	33.721	-8.667	-8.667	0.000	0.000	0.000	0.000
152	A	152	PHE	0	0.030	0.020	29.825	0.054	0.054	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.006	-0.024	32.670	-0.024	-0.024	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.066	0.039	29.757	-0.157	-0.157	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.066	0.034	25.735	0.087	0.087	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.052	-0.015	20.874	-0.359	-0.359	0.000	0.000	0.000	0.000
157	A	157	THR	0	0.015	0.014	23.587	0.157	0.157	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.006	-0.009	21.219	-0.260	-0.260	0.000	0.000	0.000	0.000
159	A	159	CYS	0	-0.185	-0.068	11.835	-1.101	-1.101	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.055	0.038	15.668	-0.575	-0.575	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.895	0.946	11.414	-20.417	-20.417	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.080	-0.054	9.850	1.113	1.113	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.031	0.034	11.981	-1.073	-1.073	0.000	0.000	0.000	0.000
164	A	164	VAL	0	0.014	0.006	13.547	1.220	1.220	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.006	-0.007	15.623	-1.357	-1.357	0.000	0.000	0.000	0.000
166	A	166	HIS	0	0.029	0.007	18.093	0.882	0.882	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.011	0.021	20.158	-0.671	-0.671	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.020	-0.024	23.016	0.404	0.404	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.961	0.988	24.144	-12.849	-12.849	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.035	-0.005	25.101	0.372	0.372	0.000	0.000	0.000	0.000
171	A	171	GLY	0	-0.004	0.002	25.481	-0.072	-0.072	0.000	0.000	0.000	0.000
172	A	172	ALA	0	-0.069	-0.018	21.399	0.349	0.349	0.000	0.000	0.000	0.000
173	A	173	PRO	0	0.013	0.005	16.748	-0.190	-0.190	0.000	0.000	0.000	0.000
174	A	174	PRO	0	0.004	-0.012	15.526	-0.402	-0.402	0.000	0.000	0.000	0.000
175	A	175	PRO	0	0.005	0.024	15.519	0.883	0.883	0.000	0.000	0.000	0.000
176	A	176	GLN	0	-0.007	-0.019	9.519	1.020	1.020	0.000	0.000	0.000	0.000
177	A	177	PRO	0	-0.004	0.002	9.062	-1.438	-1.438	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.034	-0.004	9.672	2.080	2.080	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.785	-0.891	7.030	32.314	32.314	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.041	-0.044	8.845	-1.878	-1.878	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.017	0.020	8.493	-2.232	-2.232	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.066	-0.028	6.588	-1.612	-1.612	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.888	0.936	10.809	-22.702	-22.702	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.022	0.037	13.288	-0.920	-0.920	0.000	0.000	0.000	0.000
185	A	185	GLN	0	-0.046	-0.029	16.034	-0.405	-0.405	0.000	0.000	0.000	0.000
186	A	186	ALA	0	0.007	0.001	19.430	-0.660	-0.660	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.039	0.011	19.577	0.691	0.691	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.054	-0.019	20.735	-0.339	-0.339	0.000	0.000	0.000	0.000
189	A	189	ASN	0	0.007	0.018	21.727	0.389	0.389	0.000	0.000	0.000	0.000
190	A	190	THR	0	0.038	0.010	17.050	0.329	0.329	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.944	0.984	15.638	-14.508	-14.508	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.052	0.030	10.330	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	194	PRO	0	0.006	0.011	10.825	1.582	1.582	0.000	0.000	0.000	0.000
194	A	195	SER	0	0.006	-0.002	11.079	-1.518	-1.518	0.000	0.000	0.000	0.000

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