FMO DATABASE

FMODB ID: R8QY8

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	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	-1964309.687718
FMO2-HF: Nuclear repulsion	1888309.362035
FMO2-HF: Total energy	-76000.325683
FMO2-MP2: Total energy	-76221.925761

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.
-12.654	-4.985	1.425	-3.699	-5.393	-0.021

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 : -0.003 / q_NPA : -0.002

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	-0.001	-0.007	3.815	-1.019	0.666	-0.014	-0.777	-0.894	0.002
4	A	209	PRO	0	-0.054	-0.014	6.755	-0.238	-0.238	0.000	0.000	0.000	0.000
5	A	210	LEU	0	0.005	-0.008	9.761	-0.329	-0.329	0.000	0.000	0.000	0.000
6	A	211	THR	0	0.021	0.015	10.909	0.214	0.214	0.000	0.000	0.000	0.000
7	A	212	GLU	-1	-0.847	-0.917	11.713	-0.604	-0.604	0.000	0.000	0.000	0.000
8	A	213	ALA	0	0.035	0.020	12.602	-0.165	-0.165	0.000	0.000	0.000	0.000
9	A	214	GLU	-1	-0.844	-0.934	14.002	0.479	0.479	0.000	0.000	0.000	0.000
10	A	215	LEU	0	-0.056	-0.030	7.364	-0.041	-0.041	0.000	0.000	0.000	0.000
11	A	216	ALA	0	0.012	-0.002	11.935	-0.174	-0.174	0.000	0.000	0.000	0.000
12	A	217	LEU	0	-0.062	-0.017	13.752	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	218	ILE	0	-0.039	-0.013	12.081	0.037	0.037	0.000	0.000	0.000	0.000
14	A	219	ALA	0	-0.033	-0.008	11.834	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	220	THR	0	-0.097	-0.055	12.714	0.188	0.188	0.000	0.000	0.000	0.000
16	A	221	PRO	0	-0.017	-0.012	13.055	-0.206	-0.206	0.000	0.000	0.000	0.000
17	A	222	PRO	0	0.044	0.003	12.181	0.122	0.122	0.000	0.000	0.000	0.000
18	A	223	GLU	-1	-0.773	-0.865	14.374	-0.631	-0.631	0.000	0.000	0.000	0.000
19	A	224	ASP	-1	-0.992	-0.989	17.370	-0.952	-0.952	0.000	0.000	0.000	0.000
20	A	225	SER	0	-0.072	-0.036	16.465	0.003	0.003	0.000	0.000	0.000	0.000
21	A	226	ASP	-1	-0.756	-0.874	17.547	-0.871	-0.871	0.000	0.000	0.000	0.000
22	A	227	MET	0	-0.022	-0.031	18.661	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	228	ALA	0	-0.035	-0.004	18.904	-0.034	-0.034	0.000	0.000	0.000	0.000
24	A	229	SER	0	0.026	0.002	14.988	-0.073	-0.073	0.000	0.000	0.000	0.000
25	A	230	LEU	0	-0.064	-0.030	14.262	-0.185	-0.185	0.000	0.000	0.000	0.000
26	A	231	GLN	0	0.040	0.007	14.293	-0.031	-0.031	0.000	0.000	0.000	0.000
27	A	232	GLN	0	-0.078	-0.020	11.879	0.202	0.202	0.000	0.000	0.000	0.000
28	A	233	GLN	0	0.047	0.015	9.750	-0.147	-0.147	0.000	0.000	0.000	0.000
29	A	234	ARG	1	0.847	0.934	10.161	0.640	0.640	0.000	0.000	0.000	0.000
30	A	235	GLN	0	-0.012	-0.016	12.563	0.246	0.246	0.000	0.000	0.000	0.000
31	A	236	GLU	-1	-0.939	-0.954	7.960	-2.395	-2.395	0.000	0.000	0.000	0.000
32	A	237	GLN	0	-0.041	-0.013	7.027	-0.152	-0.152	0.000	0.000	0.000	0.000
33	A	238	ASN	0	-0.053	-0.022	4.876	-1.935	-1.945	-0.001	-0.004	0.016	0.000
34	A	239	TYR	0	-0.015	-0.034	6.678	0.533	0.533	0.000	0.000	0.000	0.000
35	A	240	PHE	0	0.029	0.004	6.837	-0.928	-0.928	0.000	0.000	0.000	0.000
36	A	241	VAL	0	0.047	0.021	8.864	0.390	0.390	0.000	0.000	0.000	0.000
37	A	242	ARG	1	0.952	0.994	11.222	0.547	0.547	0.000	0.000	0.000	0.000
38	A	243	LEU	0	0.028	0.030	10.761	0.135	0.135	0.000	0.000	0.000	0.000
39	A	244	GLY	0	-0.016	-0.042	13.493	0.120	0.120	0.000	0.000	0.000	0.000
40	A	245	SER	0	-0.067	-0.032	14.566	0.029	0.029	0.000	0.000	0.000	0.000
41	A	246	LEU	0	0.010	0.031	9.739	0.061	0.061	0.000	0.000	0.000	0.000
42	A	247	SER	0	0.009	0.004	14.283	0.003	0.003	0.000	0.000	0.000	0.000
43	A	248	GLU	-1	-0.892	-0.959	14.818	0.397	0.397	0.000	0.000	0.000	0.000
44	A	249	ARG	1	0.989	0.996	13.765	-0.879	-0.879	0.000	0.000	0.000	0.000
45	A	250	LEU	0	0.067	0.028	9.698	0.157	0.157	0.000	0.000	0.000	0.000
46	A	251	ARG	1	0.892	0.960	10.334	-0.079	-0.079	0.000	0.000	0.000	0.000
47	A	252	ASN	0	0.017	-0.006	11.539	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	253	HIS	0	0.002	0.017	5.883	-0.742	-0.742	0.000	0.000	0.000	0.000
49	A	254	ALA	0	0.015	-0.013	6.732	0.229	0.229	0.000	0.000	0.000	0.000
50	A	255	TYR	0	-0.035	-0.015	7.785	-0.253	-0.253	0.000	0.000	0.000	0.000
51	A	256	GLU	-1	-0.897	-0.949	10.334	0.685	0.685	0.000	0.000	0.000	0.000
52	A	257	HIS	0	-0.047	-0.016	2.875	-2.220	-1.283	0.127	-0.392	-0.673	-0.002
53	A	258	SER	0	-0.040	-0.063	7.356	-0.627	-0.627	0.000	0.000	0.000	0.000
54	A	259	LEU	0	0.009	0.011	8.516	-0.224	-0.224	0.000	0.000	0.000	0.000
55	A	260	GLY	0	0.054	0.028	10.142	-0.081	-0.081	0.000	0.000	0.000	0.000
56	A	261	LYS	1	0.886	0.945	5.175	3.460	3.460	0.000	0.000	0.000	0.000
57	A	262	LEU	0	0.028	0.012	9.772	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	263	GLN	0	0.015	0.022	12.999	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	264	ASN	0	0.006	-0.002	10.240	0.089	0.089	0.000	0.000	0.000	0.000
60	A	265	ALA	0	-0.045	-0.008	12.795	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	266	ARG	1	0.987	0.998	14.444	0.240	0.240	0.000	0.000	0.000	0.000
62	A	267	GLN	0	-0.066	-0.040	17.111	0.031	0.031	0.000	0.000	0.000	0.000
63	A	268	LYS	1	0.962	0.978	12.693	0.809	0.809	0.000	0.000	0.000	0.000
64	A	269	ALA	0	0.024	-0.032	18.323	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	270	GLN	0	-0.051	-0.032	20.157	0.039	0.039	0.000	0.000	0.000	0.000
66	A	271	GLU	-1	-0.856	-0.921	20.788	-0.236	-0.236	0.000	0.000	0.000	0.000
67	A	272	THR	0	0.041	0.023	21.748	0.010	0.010	0.000	0.000	0.000	0.000
68	A	273	LEU	0	-0.018	-0.003	24.257	0.025	0.025	0.000	0.000	0.000	0.000
69	A	274	GLN	0	0.004	-0.013	25.727	0.024	0.024	0.000	0.000	0.000	0.000
70	A	275	GLN	0	-0.006	0.004	24.629	0.004	0.004	0.000	0.000	0.000	0.000
71	A	276	LEU	0	0.023	0.014	27.664	0.019	0.019	0.000	0.000	0.000	0.000
72	A	277	THR	0	-0.001	-0.004	30.376	0.019	0.019	0.000	0.000	0.000	0.000
73	A	278	SER	0	-0.045	-0.020	31.618	0.020	0.020	0.000	0.000	0.000	0.000
74	A	279	VAL	0	0.001	-0.002	32.131	0.012	0.012	0.000	0.000	0.000	0.000
75	A	280	LEU	0	-0.005	0.007	34.521	0.010	0.010	0.000	0.000	0.000	0.000
76	A	281	GLY	0	0.031	0.017	36.319	0.010	0.010	0.000	0.000	0.000	0.000
77	A	282	LEU	0	-0.027	-0.010	36.359	0.010	0.010	0.000	0.000	0.000	0.000
78	A	283	MET	0	-0.014	-0.009	36.719	0.006	0.006	0.000	0.000	0.000	0.000
79	A	284	GLU	-1	-0.844	-0.902	40.539	-0.120	-0.120	0.000	0.000	0.000	0.000
80	A	285	SER	0	-0.058	-0.045	42.226	0.008	0.008	0.000	0.000	0.000	0.000
81	A	286	VAL	0	-0.041	-0.022	43.088	0.006	0.006	0.000	0.000	0.000	0.000
82	A	287	LYS	1	0.876	0.963	44.612	0.126	0.126	0.000	0.000	0.000	0.000
83	A	288	GLN	0	-0.070	-0.017	46.406	0.006	0.006	0.000	0.000	0.000	0.000
84	A	321	ALA	0	0.009	-0.004	47.304	0.002	0.002	0.000	0.000	0.000	0.000
85	A	322	LYS	1	0.934	0.958	46.767	0.086	0.086	0.000	0.000	0.000	0.000
86	A	323	PRO	0	0.018	0.013	47.126	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	324	GLU	-1	-0.835	-0.936	46.007	-0.133	-0.133	0.000	0.000	0.000	0.000
88	A	325	GLN	0	0.019	0.004	42.942	0.001	0.001	0.000	0.000	0.000	0.000
89	A	326	VAL	0	-0.031	-0.008	41.807	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	327	GLU	-1	-0.812	-0.911	40.729	-0.149	-0.149	0.000	0.000	0.000	0.000
91	A	328	ALA	0	0.072	0.030	40.016	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	329	ARG	1	0.923	0.975	37.137	0.141	0.141	0.000	0.000	0.000	0.000
93	A	330	ALA	0	-0.006	-0.002	36.060	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	331	LEU	0	0.046	0.027	35.308	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	332	SER	0	-0.095	-0.062	34.541	-0.020	-0.020	0.000	0.000	0.000	0.000
96	A	333	MET	0	0.051	0.032	31.210	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	334	PHE	0	-0.035	-0.026	30.798	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	335	ARG	1	0.884	0.939	30.628	0.233	0.233	0.000	0.000	0.000	0.000
99	A	336	ASP	-1	-0.850	-0.919	27.716	-0.374	-0.374	0.000	0.000	0.000	0.000
100	A	337	ILE	0	-0.028	-0.006	26.225	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	338	THR	0	-0.015	-0.011	25.569	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	339	GLN	0	-0.004	-0.003	24.507	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	340	GLN	0	0.008	0.004	22.047	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	341	LEU	0	0.019	0.000	20.980	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	342	GLN	0	0.023	-0.002	21.767	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	343	SER	0	-0.018	-0.001	18.298	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	344	MET	0	-0.063	0.016	17.286	-0.115	-0.115	0.000	0.000	0.000	0.000
108	A	345	CYS	0	-0.045	-0.012	17.482	-0.043	-0.043	0.000	0.000	0.000	0.000
109	A	346	VAL	0	-0.005	-0.007	17.156	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	347	ALA	0	0.000	0.011	13.522	-0.087	-0.087	0.000	0.000	0.000	0.000
111	A	348	LEU	0	0.033	0.002	14.627	-0.076	-0.076	0.000	0.000	0.000	0.000
112	A	349	GLY	0	-0.025	-0.023	15.978	0.025	0.025	0.000	0.000	0.000	0.000
113	A	350	ALA	0	0.005	0.001	13.582	0.041	0.041	0.000	0.000	0.000	0.000
114	A	351	SER	0	-0.055	-0.018	11.595	-0.123	-0.123	0.000	0.000	0.000	0.000
115	A	352	ILE	0	0.003	0.022	13.030	0.106	0.106	0.000	0.000	0.000	0.000
116	A	353	GLN	0	0.059	0.021	14.784	0.067	0.067	0.000	0.000	0.000	0.000
117	A	354	GLY	0	0.011	0.007	15.576	-0.038	-0.038	0.000	0.000	0.000	0.000
118	A	355	LEU	0	-0.046	-0.014	16.489	0.093	0.093	0.000	0.000	0.000	0.000
119	A	356	PRO	0	0.002	0.001	19.349	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	357	SER	0	0.083	0.027	23.106	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	358	HIS	0	0.034	0.025	25.322	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	359	VAL	0	-0.012	-0.004	20.967	0.004	0.004	0.000	0.000	0.000	0.000
123	A	360	ARG	1	0.785	0.846	19.536	0.618	0.618	0.000	0.000	0.000	0.000
124	A	361	GLU	-1	-0.914	-0.951	23.126	-0.310	-0.310	0.000	0.000	0.000	0.000
125	A	362	GLN	0	0.053	0.030	25.926	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	363	ALA	0	0.022	0.012	21.753	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	364	GLN	0	-0.042	-0.026	23.517	0.008	0.008	0.000	0.000	0.000	0.000
128	A	365	GLN	0	0.031	0.009	25.282	0.005	0.005	0.000	0.000	0.000	0.000
129	A	366	ALA	0	0.061	0.049	25.512	0.010	0.010	0.000	0.000	0.000	0.000
130	A	367	ARG	1	0.945	0.975	20.229	0.730	0.730	0.000	0.000	0.000	0.000
131	A	368	SER	0	-0.012	-0.020	25.252	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	369	GLN	0	-0.002	0.011	28.508	0.020	0.020	0.000	0.000	0.000	0.000
133	A	370	VAL	0	-0.004	-0.006	25.700	0.019	0.019	0.000	0.000	0.000	0.000
134	A	371	ASN	0	0.011	0.003	26.180	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	372	ASP	-1	-0.883	-0.934	29.249	-0.290	-0.290	0.000	0.000	0.000	0.000
136	A	373	LEU	0	-0.067	-0.031	30.025	0.023	0.023	0.000	0.000	0.000	0.000
137	A	374	GLN	0	-0.046	-0.022	28.378	0.046	0.046	0.000	0.000	0.000	0.000
138	A	375	ALA	0	0.015	0.006	31.750	0.013	0.013	0.000	0.000	0.000	0.000
139	A	376	THR	0	-0.017	0.000	34.330	0.019	0.019	0.000	0.000	0.000	0.000
140	A	377	PHE	0	0.043	-0.003	34.457	0.014	0.014	0.000	0.000	0.000	0.000
141	A	378	SER	0	-0.093	-0.022	35.241	0.006	0.006	0.000	0.000	0.000	0.000
142	A	379	GLY	0	-0.004	-0.008	36.812	0.005	0.005	0.000	0.000	0.000	0.000
143	A	380	ILE	0	-0.071	-0.012	38.325	0.012	0.012	0.000	0.000	0.000	0.000
144	A	381	HIS	0	-0.006	-0.026	39.886	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	382	SER	0	0.014	0.012	42.266	0.006	0.006	0.000	0.000	0.000	0.000
146	A	383	PHE	0	0.022	0.005	40.831	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	384	GLN	0	-0.011	-0.023	44.357	0.007	0.007	0.000	0.000	0.000	0.000
148	A	385	ASP	-1	-0.804	-0.899	43.334	-0.157	-0.157	0.000	0.000	0.000	0.000
149	A	386	LEU	0	-0.042	-0.001	39.809	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	387	SER	0	-0.017	-0.018	43.334	0.009	0.009	0.000	0.000	0.000	0.000
151	A	388	ALA	0	0.061	0.017	44.002	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	389	GLY	0	0.017	0.007	43.798	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	390	VAL	0	0.014	0.010	39.625	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	391	LEU	0	0.018	0.014	39.291	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	392	ALA	0	0.002	0.004	38.907	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	393	GLN	0	0.018	0.005	37.313	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	394	THR	0	0.005	-0.006	34.286	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	395	ARG	1	0.850	0.912	34.007	0.129	0.129	0.000	0.000	0.000	0.000
159	A	396	GLU	-1	-0.818	-0.885	33.824	-0.196	-0.196	0.000	0.000	0.000	0.000
160	A	397	ARG	1	0.857	0.918	31.714	0.238	0.238	0.000	0.000	0.000	0.000
161	A	398	ILE	0	-0.028	-0.007	29.300	-0.019	-0.019	0.000	0.000	0.000	0.000
162	A	399	ALA	0	-0.017	-0.008	29.083	-0.011	-0.011	0.000	0.000	0.000	0.000
163	A	400	ARG	1	0.887	0.922	29.474	0.221	0.221	0.000	0.000	0.000	0.000
164	A	401	ALA	0	-0.022	-0.007	25.560	-0.017	-0.017	0.000	0.000	0.000	0.000
165	A	402	ARG	1	0.895	0.939	25.076	0.191	0.191	0.000	0.000	0.000	0.000
166	A	403	GLU	-1	-0.929	-0.952	25.293	-0.203	-0.203	0.000	0.000	0.000	0.000
167	A	404	ALA	0	0.065	0.038	24.571	0.000	0.000	0.000	0.000	0.000	0.000
168	A	405	LEU	0	-0.065	-0.038	19.243	-0.023	-0.023	0.000	0.000	0.000	0.000
169	A	406	ASP	-1	-0.871	-0.940	21.314	-0.213	-0.213	0.000	0.000	0.000	0.000
170	A	407	ASN	0	-0.013	-0.002	22.863	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	408	THR	0	-0.020	-0.022	18.221	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	409	VAL	0	-0.046	-0.038	17.195	0.003	0.003	0.000	0.000	0.000	0.000
173	A	410	GLU	-1	-0.906	-0.955	18.942	-0.072	-0.072	0.000	0.000	0.000	0.000
174	A	411	TYR	0	0.001	0.015	19.914	0.026	0.026	0.000	0.000	0.000	0.000
175	A	412	VAL	0	-0.051	-0.020	14.630	0.034	0.034	0.000	0.000	0.000	0.000
176	A	413	ALA	0	-0.020	-0.002	17.349	0.056	0.056	0.000	0.000	0.000	0.000
177	A	414	GLN	0	-0.034	-0.003	18.309	0.051	0.051	0.000	0.000	0.000	0.000
178	A	415	ASN	0	-0.078	-0.049	19.299	0.018	0.018	0.000	0.000	0.000	0.000
179	A	416	THR	0	0.015	0.014	15.462	0.020	0.020	0.000	0.000	0.000	0.000
180	A	417	PRO	0	-0.007	-0.006	15.763	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	418	ALA	0	0.090	0.044	16.201	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	419	MET	0	-0.004	-0.002	16.662	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	420	TRP	0	-0.049	-0.033	12.204	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	421	LEU	0	-0.023	-0.003	11.773	0.067	0.067	0.000	0.000	0.000	0.000
185	A	422	VAL	0	0.006	0.018	6.894	-0.212	-0.212	0.000	0.000	0.000	0.000
186	A	423	GLY	0	0.024	0.027	5.359	0.108	0.108	0.000	0.000	0.000	0.000
187	A	424	PRO	0	-0.091	-0.051	3.328	0.143	0.712	0.007	-0.125	-0.451	0.000
188	A	425	PHE	0	-0.019	-0.031	2.559	-7.993	-4.912	1.274	-1.780	-2.575	-0.022
189	A	426	ALA	0	0.067	0.031	3.542	-0.346	1.038	0.033	-0.613	-0.803	0.001
190	A	427	PRO	0	0.021	0.026	5.262	1.282	1.305	-0.001	-0.008	-0.013	0.000
191	A	428	GLY	0	-0.050	-0.051	7.176	0.867	0.867	0.000	0.000	0.000	0.000
192	A	429	ILE	0	-0.023	-0.010	8.279	-0.015	-0.015	0.000	0.000	0.000	0.000
193	A	430	THR	0	-0.029	-0.012	11.991	-0.190	-0.190	0.000	0.000	0.000	0.000
194	A	431	GLU	-1	-0.927	-0.953	14.003	0.256	0.256	0.000	0.000	0.000	0.000

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