FMO DATABASE

FMODB ID: KGK23

Calculation Name: 1SZI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SZI

Chain ID: A

ChEMBL ID:

UniProt ID: Q9DBG5

Base Structure: X-ray

Registration Date: 2023-09-22

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1964817.877203
FMO2-HF: Nuclear repulsion	1888815.277745
FMO2-HF: Total energy	-76002.599458
FMO2-MP2: Total energy	-76223.708522

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:206:ASN)

Summations of interaction energy for fragment #1(A:206:ASN)

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.
-16.974	-8.873	2.319	-4.104	-6.316	-0.027

Interaction energy analysis for fragmet #1(A:206:ASN)

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 : -0.008

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	208	LEU	0	0.028	0.021	3.879	0.738	2.226	-0.019	-0.691	-0.779	0.000
4	A	209	PRO	0	-0.044	-0.017	6.886	-0.138	-0.138	0.000	0.000	0.000	0.000
5	A	210	LEU	0	-0.002	-0.006	10.241	-0.165	-0.165	0.000	0.000	0.000	0.000
6	A	211	THR	0	0.005	-0.014	11.229	0.036	0.036	0.000	0.000	0.000	0.000
7	A	212	GLU	-1	-0.799	-0.881	10.862	-1.784	-1.784	0.000	0.000	0.000	0.000
8	A	213	ALA	0	0.034	0.022	12.295	-0.151	-0.151	0.000	0.000	0.000	0.000
9	A	214	GLU	-1	-0.840	-0.910	14.409	-0.142	-0.142	0.000	0.000	0.000	0.000
10	A	215	LEU	0	-0.040	-0.021	7.327	0.002	0.002	0.000	0.000	0.000	0.000
11	A	216	ALA	0	0.014	-0.003	12.025	-0.149	-0.149	0.000	0.000	0.000	0.000
12	A	217	LEU	0	-0.058	-0.019	13.508	0.028	0.028	0.000	0.000	0.000	0.000
13	A	218	ILE	0	-0.040	-0.016	12.295	0.100	0.100	0.000	0.000	0.000	0.000
14	A	219	ALA	0	-0.016	0.012	11.991	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	220	THR	0	-0.108	-0.070	12.564	0.332	0.332	0.000	0.000	0.000	0.000
16	A	221	PRO	0	0.004	0.000	12.862	-0.257	-0.257	0.000	0.000	0.000	0.000
17	A	222	PRO	0	0.041	0.025	11.589	0.172	0.172	0.000	0.000	0.000	0.000
18	A	223	GLU	-1	-0.806	-0.889	13.823	-0.665	-0.665	0.000	0.000	0.000	0.000
19	A	224	ASP	-1	-0.925	-0.966	16.493	-1.049	-1.049	0.000	0.000	0.000	0.000
20	A	225	SER	0	-0.086	-0.040	15.780	0.089	0.089	0.000	0.000	0.000	0.000
21	A	226	ASP	-1	-0.717	-0.839	16.231	-1.091	-1.091	0.000	0.000	0.000	0.000
22	A	227	MET	0	-0.006	-0.003	17.471	-0.119	-0.119	0.000	0.000	0.000	0.000
23	A	228	ALA	0	-0.034	-0.009	18.275	-0.046	-0.046	0.000	0.000	0.000	0.000
24	A	229	SER	0	0.025	-0.020	14.523	-0.101	-0.101	0.000	0.000	0.000	0.000
25	A	230	LEU	0	-0.070	-0.027	13.269	-0.301	-0.301	0.000	0.000	0.000	0.000
26	A	231	GLN	0	0.000	0.011	13.503	-0.146	-0.146	0.000	0.000	0.000	0.000
27	A	232	GLN	0	-0.060	-0.031	11.654	0.186	0.186	0.000	0.000	0.000	0.000
28	A	233	GLN	0	0.014	-0.002	8.603	-0.289	-0.289	0.000	0.000	0.000	0.000
29	A	234	ARG	1	0.879	0.935	9.080	0.828	0.828	0.000	0.000	0.000	0.000
30	A	235	GLN	0	-0.051	-0.041	11.506	0.354	0.354	0.000	0.000	0.000	0.000
31	A	236	GLU	-1	-0.880	-0.910	7.274	-3.116	-3.116	0.000	0.000	0.000	0.000
32	A	237	GLN	0	-0.084	-0.041	6.592	-0.586	-0.586	0.000	0.000	0.000	0.000
33	A	238	ASN	0	-0.070	-0.041	3.579	-5.575	-5.243	0.004	-0.131	-0.205	-0.001
34	A	239	TYR	0	-0.047	-0.058	5.776	1.489	1.489	0.000	0.000	0.000	0.000
35	A	240	PHE	0	0.028	0.006	6.651	-1.480	-1.480	0.000	0.000	0.000	0.000
36	A	241	VAL	0	0.027	0.006	8.802	0.400	0.400	0.000	0.000	0.000	0.000
37	A	242	ARG	1	0.931	0.966	11.172	0.942	0.942	0.000	0.000	0.000	0.000
38	A	243	LEU	0	0.022	0.016	10.506	0.089	0.089	0.000	0.000	0.000	0.000
39	A	244	GLY	0	-0.007	-0.006	13.531	0.140	0.140	0.000	0.000	0.000	0.000
40	A	245	SER	0	-0.035	-0.011	14.456	0.119	0.119	0.000	0.000	0.000	0.000
41	A	246	LEU	0	0.019	0.029	10.380	0.001	0.001	0.000	0.000	0.000	0.000
42	A	247	SER	0	0.031	0.011	14.528	0.064	0.064	0.000	0.000	0.000	0.000
43	A	248	GLU	-1	-0.922	-0.965	14.838	0.212	0.212	0.000	0.000	0.000	0.000
44	A	249	ARG	1	0.980	0.985	13.845	-0.661	-0.661	0.000	0.000	0.000	0.000
45	A	250	LEU	0	0.021	0.013	9.305	0.213	0.213	0.000	0.000	0.000	0.000
46	A	251	ARG	1	0.900	0.941	10.269	0.128	0.128	0.000	0.000	0.000	0.000
47	A	252	ASN	0	0.027	0.001	11.489	-0.085	-0.085	0.000	0.000	0.000	0.000
48	A	253	HIS	0	0.023	0.022	6.045	-0.462	-0.462	0.000	0.000	0.000	0.000
49	A	254	ALA	0	0.018	-0.001	6.746	0.374	0.374	0.000	0.000	0.000	0.000
50	A	255	TYR	0	-0.033	-0.025	7.815	-0.188	-0.188	0.000	0.000	0.000	0.000
51	A	256	GLU	-1	-0.895	-0.951	10.435	0.814	0.814	0.000	0.000	0.000	0.000
52	A	257	HIS	0	-0.005	-0.003	2.609	-3.261	-2.146	0.666	-0.785	-0.996	-0.004
53	A	258	SER	0	-0.022	-0.028	7.258	-0.422	-0.422	0.000	0.000	0.000	0.000
54	A	259	LEU	0	0.011	0.016	8.444	-0.166	-0.166	0.000	0.000	0.000	0.000
55	A	260	GLY	0	0.023	0.015	10.054	-0.078	-0.078	0.000	0.000	0.000	0.000
56	A	261	LYS	1	0.829	0.912	4.498	2.476	2.569	-0.001	-0.009	-0.083	0.000
57	A	262	LEU	0	0.037	0.019	9.610	-0.082	-0.082	0.000	0.000	0.000	0.000
58	A	263	GLN	0	0.045	0.032	12.971	-0.044	-0.044	0.000	0.000	0.000	0.000
59	A	264	ASN	0	-0.006	-0.005	11.236	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	265	ALA	0	-0.004	0.002	12.349	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	266	ARG	1	0.862	0.921	14.123	-0.035	-0.035	0.000	0.000	0.000	0.000
62	A	267	GLN	0	-0.044	-0.025	16.801	0.021	0.021	0.000	0.000	0.000	0.000
63	A	268	LYS	1	0.912	0.946	13.283	-0.151	-0.151	0.000	0.000	0.000	0.000
64	A	269	ALA	0	0.025	0.009	18.198	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	270	GLN	0	-0.087	-0.057	19.999	0.028	0.028	0.000	0.000	0.000	0.000
66	A	271	GLU	-1	-0.877	-0.929	20.320	0.085	0.085	0.000	0.000	0.000	0.000
67	A	272	THR	0	0.025	0.007	22.265	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	273	LEU	0	-0.003	0.009	23.992	0.002	0.002	0.000	0.000	0.000	0.000
69	A	274	GLN	0	0.028	0.029	25.336	0.001	0.001	0.000	0.000	0.000	0.000
70	A	275	GLN	0	-0.005	0.011	24.419	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	276	LEU	0	0.021	0.012	27.294	0.006	0.006	0.000	0.000	0.000	0.000
72	A	277	THR	0	-0.016	-0.027	30.055	0.004	0.004	0.000	0.000	0.000	0.000
73	A	278	SER	0	-0.036	-0.026	31.113	0.011	0.011	0.000	0.000	0.000	0.000
74	A	279	VAL	0	0.002	-0.005	31.882	0.005	0.005	0.000	0.000	0.000	0.000
75	A	280	LEU	0	-0.008	0.004	34.068	0.001	0.001	0.000	0.000	0.000	0.000
76	A	281	GLY	0	0.025	0.015	36.006	0.003	0.003	0.000	0.000	0.000	0.000
77	A	282	LEU	0	-0.027	-0.011	35.650	0.004	0.004	0.000	0.000	0.000	0.000
78	A	283	MET	0	-0.012	0.009	36.110	0.000	0.000	0.000	0.000	0.000	0.000
79	A	284	GLU	-1	-0.807	-0.875	40.057	-0.047	-0.047	0.000	0.000	0.000	0.000
80	A	285	SER	0	-0.083	-0.053	41.724	0.004	0.004	0.000	0.000	0.000	0.000
81	A	286	VAL	0	-0.010	-0.008	42.878	0.002	0.002	0.000	0.000	0.000	0.000
82	A	287	LYS	1	0.801	0.913	44.208	0.062	0.062	0.000	0.000	0.000	0.000
83	A	288	GLN	0	-0.082	-0.019	45.601	0.002	0.002	0.000	0.000	0.000	0.000
84	A	321	ALA	0	0.022	0.000	47.941	0.002	0.002	0.000	0.000	0.000	0.000
85	A	322	LYS	1	0.944	0.954	47.147	0.015	0.015	0.000	0.000	0.000	0.000
86	A	323	PRO	0	0.045	0.037	46.534	0.001	0.001	0.000	0.000	0.000	0.000
87	A	324	GLU	-1	-0.850	-0.933	45.680	-0.061	-0.061	0.000	0.000	0.000	0.000
88	A	325	GLN	0	0.009	-0.004	43.204	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	326	VAL	0	-0.050	-0.020	41.486	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	327	GLU	-1	-0.812	-0.898	40.642	-0.067	-0.067	0.000	0.000	0.000	0.000
91	A	328	ALA	0	0.056	0.026	40.082	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	329	ARG	1	0.918	0.983	37.097	0.031	0.031	0.000	0.000	0.000	0.000
93	A	330	ALA	0	-0.008	-0.002	36.002	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	331	LEU	0	0.043	0.017	35.323	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	332	SER	0	-0.071	-0.052	34.498	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	333	MET	0	0.032	0.017	31.257	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	334	PHE	0	0.012	-0.003	30.546	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	335	ARG	1	0.863	0.944	30.420	0.136	0.136	0.000	0.000	0.000	0.000
99	A	336	ASP	-1	-0.868	-0.922	27.985	-0.208	-0.208	0.000	0.000	0.000	0.000
100	A	337	ILE	0	-0.022	-0.017	26.101	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	338	THR	0	-0.027	-0.028	25.533	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	339	GLN	0	0.005	0.006	24.630	-0.048	-0.048	0.000	0.000	0.000	0.000
103	A	340	GLN	0	-0.016	0.001	21.524	-0.034	-0.034	0.000	0.000	0.000	0.000
104	A	341	LEU	0	0.034	0.019	20.828	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	342	GLN	0	0.026	0.004	21.574	-0.022	-0.022	0.000	0.000	0.000	0.000
106	A	343	SER	0	-0.015	-0.015	18.902	-0.064	-0.064	0.000	0.000	0.000	0.000
107	A	344	MET	0	-0.023	-0.005	16.749	-0.096	-0.096	0.000	0.000	0.000	0.000
108	A	345	CYS	0	-0.023	-0.012	17.213	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	346	VAL	0	-0.030	-0.017	17.062	-0.041	-0.041	0.000	0.000	0.000	0.000
110	A	347	ALA	0	0.014	0.006	13.179	-0.091	-0.091	0.000	0.000	0.000	0.000
111	A	348	LEU	0	0.004	-0.001	13.836	-0.134	-0.134	0.000	0.000	0.000	0.000
112	A	349	GLY	0	0.008	0.005	15.520	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	350	ALA	0	0.016	0.012	13.118	0.007	0.007	0.000	0.000	0.000	0.000
114	A	351	SER	0	-0.066	-0.042	11.523	-0.051	-0.051	0.000	0.000	0.000	0.000
115	A	352	ILE	0	0.021	0.015	12.465	0.081	0.081	0.000	0.000	0.000	0.000
116	A	353	GLN	0	0.047	0.025	14.232	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	354	GLY	0	0.000	-0.013	15.334	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	355	LEU	0	-0.019	0.006	16.178	0.080	0.080	0.000	0.000	0.000	0.000
119	A	356	PRO	0	-0.003	-0.002	19.065	-0.015	-0.015	0.000	0.000	0.000	0.000
120	A	357	SER	0	-0.017	-0.029	22.877	0.000	0.000	0.000	0.000	0.000	0.000
121	A	358	HIS	0	0.076	0.039	24.990	-0.027	-0.027	0.000	0.000	0.000	0.000
122	A	359	VAL	0	-0.005	0.010	20.565	0.014	0.014	0.000	0.000	0.000	0.000
123	A	360	ARG	1	0.771	0.859	19.266	0.648	0.648	0.000	0.000	0.000	0.000
124	A	361	GLU	-1	-0.835	-0.912	22.609	-0.298	-0.298	0.000	0.000	0.000	0.000
125	A	362	GLN	0	0.000	-0.002	25.403	0.015	0.015	0.000	0.000	0.000	0.000
126	A	363	ALA	0	0.027	0.010	21.301	0.009	0.009	0.000	0.000	0.000	0.000
127	A	364	GLN	0	-0.050	-0.031	23.115	0.016	0.016	0.000	0.000	0.000	0.000
128	A	365	GLN	0	0.022	0.016	24.850	0.021	0.021	0.000	0.000	0.000	0.000
129	A	366	ALA	0	0.048	0.041	24.980	0.013	0.013	0.000	0.000	0.000	0.000
130	A	367	ARG	1	0.903	0.959	19.024	0.671	0.671	0.000	0.000	0.000	0.000
131	A	368	SER	0	-0.055	-0.030	24.998	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	369	GLN	0	-0.007	-0.016	28.515	0.015	0.015	0.000	0.000	0.000	0.000
133	A	370	VAL	0	0.002	0.001	25.062	0.020	0.020	0.000	0.000	0.000	0.000
134	A	371	ASN	0	0.008	0.003	25.895	0.006	0.006	0.000	0.000	0.000	0.000
135	A	372	ASP	-1	-0.791	-0.892	29.098	-0.213	-0.213	0.000	0.000	0.000	0.000
136	A	373	LEU	0	-0.043	0.010	29.824	0.019	0.019	0.000	0.000	0.000	0.000
137	A	374	GLN	0	-0.030	-0.032	28.375	0.034	0.034	0.000	0.000	0.000	0.000
138	A	375	ALA	0	0.006	0.004	31.719	0.010	0.010	0.000	0.000	0.000	0.000
139	A	376	THR	0	-0.041	-0.027	34.529	0.015	0.015	0.000	0.000	0.000	0.000
140	A	377	PHE	0	0.040	0.000	34.201	0.011	0.011	0.000	0.000	0.000	0.000
141	A	378	SER	0	-0.079	-0.036	35.476	0.007	0.007	0.000	0.000	0.000	0.000
142	A	379	GLY	0	-0.006	-0.006	37.084	0.004	0.004	0.000	0.000	0.000	0.000
143	A	380	ILE	0	-0.067	-0.015	38.246	0.009	0.009	0.000	0.000	0.000	0.000
144	A	381	HIS	0	-0.021	-0.026	39.700	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	382	SER	0	-0.040	-0.030	42.175	0.007	0.007	0.000	0.000	0.000	0.000
146	A	383	PHE	0	0.050	-0.012	39.995	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	384	GLN	0	0.026	0.020	43.898	0.001	0.001	0.000	0.000	0.000	0.000
148	A	385	ASP	-1	-0.748	-0.853	43.354	-0.093	-0.093	0.000	0.000	0.000	0.000
149	A	386	LEU	0	-0.026	0.006	39.595	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	387	SER	0	0.009	-0.010	43.199	0.007	0.007	0.000	0.000	0.000	0.000
151	A	388	ALA	0	0.061	0.016	43.633	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	389	GLY	0	0.012	0.013	43.379	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	390	VAL	0	0.023	0.017	39.226	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	391	LEU	0	-0.001	0.010	38.954	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	392	ALA	0	0.004	0.011	38.921	0.002	0.002	0.000	0.000	0.000	0.000
156	A	393	GLN	0	0.013	-0.004	36.983	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	394	THR	0	-0.005	-0.018	33.821	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	395	ARG	1	0.791	0.858	33.540	0.051	0.051	0.000	0.000	0.000	0.000
159	A	396	GLU	-1	-0.842	-0.895	33.527	-0.129	-0.129	0.000	0.000	0.000	0.000
160	A	397	ARG	1	0.839	0.925	31.128	0.170	0.170	0.000	0.000	0.000	0.000
161	A	398	ILE	0	-0.007	-0.004	29.151	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	399	ALA	0	-0.013	-0.004	28.702	0.000	0.000	0.000	0.000	0.000	0.000
163	A	400	ARG	1	0.906	0.933	29.161	0.169	0.169	0.000	0.000	0.000	0.000
164	A	401	ALA	0	-0.017	-0.012	25.412	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	402	ARG	1	0.861	0.918	24.627	0.029	0.029	0.000	0.000	0.000	0.000
166	A	403	GLU	-1	-0.931	-0.954	24.982	-0.115	-0.115	0.000	0.000	0.000	0.000
167	A	404	ALA	0	0.043	0.022	24.391	0.001	0.001	0.000	0.000	0.000	0.000
168	A	405	LEU	0	-0.061	-0.019	19.491	-0.027	-0.027	0.000	0.000	0.000	0.000
169	A	406	ASP	-1	-0.777	-0.882	20.679	-0.034	-0.034	0.000	0.000	0.000	0.000
170	A	407	ASN	0	-0.002	0.013	22.092	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	408	THR	0	-0.031	-0.033	17.827	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	409	VAL	0	-0.056	-0.033	16.913	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	410	GLU	-1	-0.876	-0.931	18.767	0.004	0.004	0.000	0.000	0.000	0.000
174	A	411	TYR	0	0.002	0.000	19.565	0.004	0.004	0.000	0.000	0.000	0.000
175	A	412	VAL	0	-0.016	-0.011	14.317	0.015	0.015	0.000	0.000	0.000	0.000
176	A	413	ALA	0	-0.024	-0.007	16.966	0.048	0.048	0.000	0.000	0.000	0.000
177	A	414	GLN	0	-0.036	-0.009	18.274	0.052	0.052	0.000	0.000	0.000	0.000
178	A	415	ASN	0	-0.066	-0.028	19.387	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	416	THR	0	0.013	0.010	15.382	0.012	0.012	0.000	0.000	0.000	0.000
180	A	417	PRO	0	-0.005	-0.001	16.033	-0.025	-0.025	0.000	0.000	0.000	0.000
181	A	418	ALA	0	0.059	0.020	16.292	-0.079	-0.079	0.000	0.000	0.000	0.000
182	A	419	MET	0	0.021	0.007	16.658	-0.077	-0.077	0.000	0.000	0.000	0.000
183	A	420	TRP	0	-0.044	-0.023	11.658	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	421	LEU	0	-0.044	-0.022	11.905	0.048	0.048	0.000	0.000	0.000	0.000
185	A	422	VAL	0	0.010	0.023	7.116	-0.207	-0.207	0.000	0.000	0.000	0.000
186	A	423	GLY	0	0.049	0.033	5.557	-0.079	-0.079	0.000	0.000	0.000	0.000
187	A	424	PRO	0	-0.043	-0.007	3.238	0.898	1.555	0.010	-0.140	-0.528	0.000
188	A	425	PHE	0	-0.056	-0.049	2.547	-7.291	-3.968	1.534	-1.988	-2.869	-0.023
189	A	426	ALA	0	0.084	0.051	3.118	0.289	1.362	0.126	-0.346	-0.852	0.001
190	A	427	PRO	0	0.022	0.011	4.877	1.413	1.433	-0.001	-0.014	-0.004	0.000
191	A	428	GLY	0	-0.026	-0.032	7.655	0.683	0.683	0.000	0.000	0.000	0.000
192	A	429	ILE	0	-0.071	-0.029	9.313	0.287	0.287	0.000	0.000	0.000	0.000
193	A	430	THR	0	-0.012	-0.009	12.723	-0.188	-0.188	0.000	0.000	0.000	0.000
194	A	431	GLU	-1	-0.930	-0.958	14.858	-0.206	-0.206	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:206:ASN)