FMO DATABASE

FMODB ID: QVKNY

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	OptHSide
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	-1963091.37008
FMO2-HF: Nuclear repulsion	1887089.590996
FMO2-HF: Total energy	-76001.779084
FMO2-MP2: Total energy	-76223.088325

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.
-16.74	-8.725	2.004	-4.063	-5.955	-0.023

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 : -0.001 / q_NPA : -0.009

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	0.019	0.008	3.815	0.514	2.166	-0.025	-0.747	-0.879	0.000
4	A	209	PRO	0	-0.044	-0.017	6.756	-0.327	-0.327	0.000	0.000	0.000	0.000
5	A	210	LEU	0	-0.010	-0.012	10.006	-0.209	-0.209	0.000	0.000	0.000	0.000
6	A	211	THR	0	0.017	-0.011	11.145	0.054	0.054	0.000	0.000	0.000	0.000
7	A	212	GLU	-1	-0.849	-0.914	11.262	-1.617	-1.617	0.000	0.000	0.000	0.000
8	A	213	ALA	0	0.027	0.022	12.464	-0.147	-0.147	0.000	0.000	0.000	0.000
9	A	214	GLU	-1	-0.821	-0.907	14.204	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	215	LEU	0	-0.065	-0.034	7.485	-0.010	-0.010	0.000	0.000	0.000	0.000
11	A	216	ALA	0	0.019	0.005	11.990	-0.132	-0.132	0.000	0.000	0.000	0.000
12	A	217	LEU	0	-0.062	-0.019	13.710	0.018	0.018	0.000	0.000	0.000	0.000
13	A	218	ILE	0	-0.045	-0.019	12.331	0.102	0.102	0.000	0.000	0.000	0.000
14	A	219	ALA	0	-0.031	0.000	11.897	-0.087	-0.087	0.000	0.000	0.000	0.000
15	A	220	THR	0	-0.118	-0.069	12.736	0.290	0.290	0.000	0.000	0.000	0.000
16	A	221	PRO	0	0.010	0.001	13.069	-0.248	-0.248	0.000	0.000	0.000	0.000
17	A	222	PRO	0	0.037	0.015	12.056	0.159	0.159	0.000	0.000	0.000	0.000
18	A	223	GLU	-1	-0.762	-0.870	14.360	-0.669	-0.669	0.000	0.000	0.000	0.000
19	A	224	ASP	-1	-0.992	-0.983	17.224	-0.997	-0.997	0.000	0.000	0.000	0.000
20	A	225	SER	0	-0.065	-0.042	15.989	0.006	0.006	0.000	0.000	0.000	0.000
21	A	226	ASP	-1	-0.759	-0.876	17.070	-1.011	-1.011	0.000	0.000	0.000	0.000
22	A	227	MET	0	-0.021	-0.026	18.139	-0.103	-0.103	0.000	0.000	0.000	0.000
23	A	228	ALA	0	-0.032	-0.004	18.261	-0.064	-0.064	0.000	0.000	0.000	0.000
24	A	229	SER	0	0.031	0.001	14.598	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	230	LEU	0	-0.067	-0.023	13.723	-0.252	-0.252	0.000	0.000	0.000	0.000
26	A	231	GLN	0	0.037	0.019	13.537	-0.144	-0.144	0.000	0.000	0.000	0.000
27	A	232	GLN	0	-0.055	-0.022	11.774	0.200	0.200	0.000	0.000	0.000	0.000
28	A	233	GLN	0	0.038	0.010	8.818	-0.237	-0.237	0.000	0.000	0.000	0.000
29	A	234	ARG	1	0.865	0.930	9.335	0.796	0.796	0.000	0.000	0.000	0.000
30	A	235	GLN	0	-0.044	-0.030	11.845	0.240	0.240	0.000	0.000	0.000	0.000
31	A	236	GLU	-1	-0.906	-0.924	7.559	-3.114	-3.114	0.000	0.000	0.000	0.000
32	A	237	GLN	0	-0.040	-0.015	6.598	-0.732	-0.732	0.000	0.000	0.000	0.000
33	A	238	ASN	0	-0.071	-0.039	3.768	-5.226	-5.018	0.000	-0.082	-0.127	0.000
34	A	239	TYR	0	-0.035	-0.046	6.007	1.188	1.188	0.000	0.000	0.000	0.000
35	A	240	PHE	0	0.038	0.009	6.863	-1.150	-1.150	0.000	0.000	0.000	0.000
36	A	241	VAL	0	0.044	0.020	8.876	0.433	0.433	0.000	0.000	0.000	0.000
37	A	242	ARG	1	0.940	0.982	11.232	0.826	0.826	0.000	0.000	0.000	0.000
38	A	243	LEU	0	0.032	0.029	10.548	0.124	0.124	0.000	0.000	0.000	0.000
39	A	244	GLY	0	-0.011	-0.036	13.504	0.115	0.115	0.000	0.000	0.000	0.000
40	A	245	SER	0	-0.056	-0.029	14.516	0.086	0.086	0.000	0.000	0.000	0.000
41	A	246	LEU	0	0.000	0.028	9.885	0.029	0.029	0.000	0.000	0.000	0.000
42	A	247	SER	0	0.018	0.003	14.292	0.045	0.045	0.000	0.000	0.000	0.000
43	A	248	GLU	-1	-0.911	-0.965	14.818	0.302	0.302	0.000	0.000	0.000	0.000
44	A	249	ARG	1	1.002	1.003	13.816	-0.762	-0.762	0.000	0.000	0.000	0.000
45	A	250	LEU	0	0.048	0.025	9.136	0.193	0.193	0.000	0.000	0.000	0.000
46	A	251	ARG	1	0.900	0.966	10.331	0.088	0.088	0.000	0.000	0.000	0.000
47	A	252	ASN	0	0.023	-0.011	11.536	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	253	HIS	0	0.007	0.018	5.982	-0.637	-0.637	0.000	0.000	0.000	0.000
49	A	254	ALA	0	0.008	-0.018	6.724	0.284	0.284	0.000	0.000	0.000	0.000
50	A	255	TYR	0	-0.028	-0.020	7.781	-0.150	-0.150	0.000	0.000	0.000	0.000
51	A	256	GLU	-1	-0.896	-0.950	10.327	0.807	0.807	0.000	0.000	0.000	0.000
52	A	257	HIS	0	-0.030	-0.014	2.839	-2.636	-1.691	0.232	-0.463	-0.714	-0.002
53	A	258	SER	0	-0.034	-0.038	7.340	-0.506	-0.506	0.000	0.000	0.000	0.000
54	A	259	LEU	0	-0.003	0.004	8.513	-0.175	-0.175	0.000	0.000	0.000	0.000
55	A	260	GLY	0	0.066	0.038	10.137	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	261	LYS	1	0.863	0.945	4.794	2.949	3.023	-0.001	-0.008	-0.065	0.000
57	A	262	LEU	0	0.039	0.016	9.754	-0.069	-0.069	0.000	0.000	0.000	0.000
58	A	263	GLN	0	0.037	0.033	12.989	-0.053	-0.053	0.000	0.000	0.000	0.000
59	A	264	ASN	0	-0.047	-0.034	11.261	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	265	ALA	0	-0.030	-0.003	12.703	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	266	ARG	1	0.909	0.941	14.425	0.033	0.033	0.000	0.000	0.000	0.000
62	A	267	GLN	0	-0.057	-0.038	17.061	0.022	0.022	0.000	0.000	0.000	0.000
63	A	268	LYS	1	0.944	0.967	12.685	0.223	0.223	0.000	0.000	0.000	0.000
64	A	269	ALA	0	0.027	0.005	18.295	-0.034	-0.034	0.000	0.000	0.000	0.000
65	A	270	GLN	0	-0.071	-0.042	20.137	0.027	0.027	0.000	0.000	0.000	0.000
66	A	271	GLU	-1	-0.857	-0.909	20.703	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	272	THR	0	0.030	0.011	22.384	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	273	LEU	0	0.000	0.009	23.952	0.010	0.010	0.000	0.000	0.000	0.000
69	A	274	GLN	0	0.043	0.023	25.786	0.005	0.005	0.000	0.000	0.000	0.000
70	A	275	GLN	0	-0.004	0.008	24.944	0.001	0.001	0.000	0.000	0.000	0.000
71	A	276	LEU	0	0.017	0.014	27.714	0.010	0.010	0.000	0.000	0.000	0.000
72	A	277	THR	0	-0.023	-0.029	30.336	0.008	0.008	0.000	0.000	0.000	0.000
73	A	278	SER	0	-0.043	-0.023	31.476	0.014	0.014	0.000	0.000	0.000	0.000
74	A	279	VAL	0	0.008	-0.004	32.163	0.006	0.006	0.000	0.000	0.000	0.000
75	A	280	LEU	0	-0.006	0.008	34.499	0.004	0.004	0.000	0.000	0.000	0.000
76	A	281	GLY	0	0.039	0.021	36.296	0.005	0.005	0.000	0.000	0.000	0.000
77	A	282	LEU	0	-0.038	-0.015	36.284	0.007	0.007	0.000	0.000	0.000	0.000
78	A	283	MET	0	-0.019	-0.008	36.598	0.002	0.002	0.000	0.000	0.000	0.000
79	A	284	GLU	-1	-0.814	-0.866	40.521	-0.069	-0.069	0.000	0.000	0.000	0.000
80	A	285	SER	0	-0.047	-0.034	42.199	0.005	0.005	0.000	0.000	0.000	0.000
81	A	286	VAL	0	-0.019	-0.017	43.181	0.003	0.003	0.000	0.000	0.000	0.000
82	A	287	LYS	1	0.853	0.943	44.637	0.079	0.079	0.000	0.000	0.000	0.000
83	A	288	GLN	0	-0.099	-0.029	46.384	0.004	0.004	0.000	0.000	0.000	0.000
84	A	321	ALA	0	0.008	-0.002	47.674	0.002	0.002	0.000	0.000	0.000	0.000
85	A	322	LYS	1	0.959	0.964	47.172	0.036	0.036	0.000	0.000	0.000	0.000
86	A	323	PRO	0	0.012	0.013	47.313	0.000	0.000	0.000	0.000	0.000	0.000
87	A	324	GLU	-1	-0.845	-0.937	46.240	-0.084	-0.084	0.000	0.000	0.000	0.000
88	A	325	GLN	0	0.009	-0.001	43.514	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	326	VAL	0	-0.038	-0.012	41.797	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	327	GLU	-1	-0.792	-0.883	40.950	-0.093	-0.093	0.000	0.000	0.000	0.000
91	A	328	ALA	0	0.068	0.030	40.270	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	329	ARG	1	0.920	0.985	37.398	0.063	0.063	0.000	0.000	0.000	0.000
93	A	330	ALA	0	0.005	0.006	36.366	-0.007	-0.007	0.000	0.000	0.000	0.000
94	A	331	LEU	0	0.049	0.022	35.467	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	332	SER	0	-0.084	-0.060	34.921	-0.014	-0.014	0.000	0.000	0.000	0.000
96	A	333	MET	0	0.034	0.022	31.564	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	334	PHE	0	-0.025	-0.023	31.013	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	335	ARG	1	0.875	0.923	30.768	0.168	0.168	0.000	0.000	0.000	0.000
99	A	336	ASP	-1	-0.867	-0.926	28.236	-0.258	-0.258	0.000	0.000	0.000	0.000
100	A	337	ILE	0	-0.020	-0.006	26.410	-0.025	-0.025	0.000	0.000	0.000	0.000
101	A	338	THR	0	-0.022	-0.014	25.657	-0.024	-0.024	0.000	0.000	0.000	0.000
102	A	339	GLN	0	0.010	0.001	25.124	-0.047	-0.047	0.000	0.000	0.000	0.000
103	A	340	GLN	0	-0.003	0.003	22.070	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	341	LEU	0	0.017	0.002	21.197	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	342	GLN	0	0.024	0.002	21.781	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	343	SER	0	-0.017	0.000	18.988	-0.062	-0.062	0.000	0.000	0.000	0.000
107	A	344	MET	0	-0.034	-0.007	17.303	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	345	CYS	0	-0.051	-0.019	17.479	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	346	VAL	0	-0.011	-0.007	17.278	-0.043	-0.043	0.000	0.000	0.000	0.000
110	A	347	ALA	0	0.005	0.009	13.601	-0.103	-0.103	0.000	0.000	0.000	0.000
111	A	348	LEU	0	0.037	0.005	14.637	-0.095	-0.095	0.000	0.000	0.000	0.000
112	A	349	GLY	0	-0.035	-0.019	15.982	0.003	0.003	0.000	0.000	0.000	0.000
113	A	350	ALA	0	0.002	-0.003	13.739	0.014	0.014	0.000	0.000	0.000	0.000
114	A	351	SER	0	-0.076	-0.025	11.700	-0.127	-0.127	0.000	0.000	0.000	0.000
115	A	352	ILE	0	0.022	0.015	12.982	0.100	0.100	0.000	0.000	0.000	0.000
116	A	353	GLN	0	0.063	0.034	14.739	0.031	0.031	0.000	0.000	0.000	0.000
117	A	354	GLY	0	0.025	0.005	15.546	-0.059	-0.059	0.000	0.000	0.000	0.000
118	A	355	LEU	0	-0.050	-0.013	16.340	0.094	0.094	0.000	0.000	0.000	0.000
119	A	356	PRO	0	0.016	0.005	19.361	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	357	SER	0	0.015	-0.004	23.118	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	358	HIS	0	0.048	0.030	25.285	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	359	VAL	0	-0.022	-0.011	21.017	0.012	0.012	0.000	0.000	0.000	0.000
123	A	360	ARG	1	0.769	0.842	19.469	0.647	0.647	0.000	0.000	0.000	0.000
124	A	361	GLU	-1	-0.865	-0.926	23.080	-0.309	-0.309	0.000	0.000	0.000	0.000
125	A	362	GLN	0	0.023	0.008	25.935	0.008	0.008	0.000	0.000	0.000	0.000
126	A	363	ALA	0	0.028	0.017	21.733	0.007	0.007	0.000	0.000	0.000	0.000
127	A	364	GLN	0	-0.038	-0.024	23.319	0.017	0.017	0.000	0.000	0.000	0.000
128	A	365	GLN	0	0.031	0.012	25.233	0.015	0.015	0.000	0.000	0.000	0.000
129	A	366	ALA	0	0.064	0.049	25.521	0.012	0.012	0.000	0.000	0.000	0.000
130	A	367	ARG	1	0.955	0.982	20.064	0.675	0.675	0.000	0.000	0.000	0.000
131	A	368	SER	0	-0.037	-0.028	25.256	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	369	GLN	0	-0.009	-0.009	28.568	0.022	0.022	0.000	0.000	0.000	0.000
133	A	370	VAL	0	-0.014	-0.006	25.787	0.019	0.019	0.000	0.000	0.000	0.000
134	A	371	ASN	0	0.014	0.008	26.388	0.003	0.003	0.000	0.000	0.000	0.000
135	A	372	ASP	-1	-0.834	-0.906	29.527	-0.243	-0.243	0.000	0.000	0.000	0.000
136	A	373	LEU	0	-0.047	0.000	30.404	0.020	0.020	0.000	0.000	0.000	0.000
137	A	374	GLN	0	-0.045	-0.029	28.689	0.036	0.036	0.000	0.000	0.000	0.000
138	A	375	ALA	0	0.014	0.005	32.081	0.011	0.011	0.000	0.000	0.000	0.000
139	A	376	THR	0	-0.024	-0.007	34.781	0.016	0.016	0.000	0.000	0.000	0.000
140	A	377	PHE	0	0.049	0.005	34.699	0.012	0.012	0.000	0.000	0.000	0.000
141	A	378	SER	0	-0.090	-0.036	35.718	0.006	0.006	0.000	0.000	0.000	0.000
142	A	379	GLY	0	-0.010	-0.013	37.372	0.003	0.003	0.000	0.000	0.000	0.000
143	A	380	ILE	0	-0.078	-0.018	38.674	0.010	0.010	0.000	0.000	0.000	0.000
144	A	381	HIS	0	-0.011	-0.026	40.255	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	382	SER	0	0.009	0.010	42.694	0.007	0.007	0.000	0.000	0.000	0.000
146	A	383	PHE	0	0.019	-0.013	40.543	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	384	GLN	0	0.008	0.004	44.388	0.004	0.004	0.000	0.000	0.000	0.000
148	A	385	ASP	-1	-0.802	-0.901	43.506	-0.115	-0.115	0.000	0.000	0.000	0.000
149	A	386	LEU	0	-0.041	-0.001	39.745	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	387	SER	0	-0.001	-0.014	43.320	0.008	0.008	0.000	0.000	0.000	0.000
151	A	388	ALA	0	0.065	0.017	43.989	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	389	GLY	0	0.016	0.008	43.787	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	390	VAL	0	0.017	0.013	39.628	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	391	LEU	0	0.009	0.025	39.280	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	392	ALA	0	0.002	0.002	38.894	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	393	GLN	0	0.018	0.005	37.314	-0.009	-0.009	0.000	0.000	0.000	0.000
157	A	394	THR	0	-0.020	-0.030	34.263	-0.015	-0.015	0.000	0.000	0.000	0.000
158	A	395	ARG	1	0.816	0.875	33.996	0.072	0.072	0.000	0.000	0.000	0.000
159	A	396	GLU	-1	-0.834	-0.892	33.812	-0.148	-0.148	0.000	0.000	0.000	0.000
160	A	397	ARG	1	0.891	0.947	31.715	0.192	0.192	0.000	0.000	0.000	0.000
161	A	398	ILE	0	-0.028	-0.011	29.353	-0.015	-0.015	0.000	0.000	0.000	0.000
162	A	399	ALA	0	-0.014	-0.007	29.071	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	400	ARG	1	0.877	0.915	29.465	0.181	0.181	0.000	0.000	0.000	0.000
164	A	401	ALA	0	-0.020	-0.012	25.610	-0.016	-0.016	0.000	0.000	0.000	0.000
165	A	402	ARG	1	0.865	0.918	25.069	0.076	0.076	0.000	0.000	0.000	0.000
166	A	403	GLU	-1	-0.919	-0.951	25.283	-0.134	-0.134	0.000	0.000	0.000	0.000
167	A	404	ALA	0	0.042	0.028	24.668	0.002	0.002	0.000	0.000	0.000	0.000
168	A	405	LEU	0	-0.064	-0.024	19.533	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	406	ASP	-1	-0.802	-0.906	21.308	-0.085	-0.085	0.000	0.000	0.000	0.000
170	A	407	ASN	0	0.014	0.017	22.860	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	408	THR	0	-0.032	-0.033	18.319	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	409	VAL	0	-0.050	-0.038	17.054	0.002	0.002	0.000	0.000	0.000	0.000
173	A	410	GLU	-1	-0.912	-0.953	18.939	0.007	0.007	0.000	0.000	0.000	0.000
174	A	411	TYR	0	-0.002	0.005	19.911	0.010	0.010	0.000	0.000	0.000	0.000
175	A	412	VAL	0	-0.037	-0.019	14.590	0.024	0.024	0.000	0.000	0.000	0.000
176	A	413	ALA	0	-0.023	-0.009	17.341	0.049	0.049	0.000	0.000	0.000	0.000
177	A	414	GLN	0	-0.039	-0.005	18.302	0.056	0.056	0.000	0.000	0.000	0.000
178	A	415	ASN	0	-0.067	-0.034	19.300	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	416	THR	0	0.001	0.004	15.324	0.024	0.024	0.000	0.000	0.000	0.000
180	A	417	PRO	0	0.002	-0.006	16.038	-0.019	-0.019	0.000	0.000	0.000	0.000
181	A	418	ALA	0	0.078	0.042	16.210	-0.063	-0.063	0.000	0.000	0.000	0.000
182	A	419	MET	0	0.020	0.013	16.676	-0.065	-0.065	0.000	0.000	0.000	0.000
183	A	420	TRP	0	-0.032	-0.020	11.961	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	421	LEU	0	-0.041	-0.018	11.856	0.046	0.046	0.000	0.000	0.000	0.000
185	A	422	VAL	0	0.007	0.013	7.151	-0.144	-0.144	0.000	0.000	0.000	0.000
186	A	423	GLY	0	0.023	0.033	5.346	-0.078	-0.078	0.000	0.000	0.000	0.000
187	A	424	PRO	0	-0.056	-0.031	3.353	0.770	1.303	0.004	-0.107	-0.430	0.000
188	A	425	PHE	0	-0.037	-0.034	2.478	-7.644	-4.533	1.731	-2.049	-2.792	-0.022
189	A	426	ALA	0	0.059	0.028	3.450	-0.270	1.189	0.064	-0.596	-0.927	0.001
190	A	427	PRO	0	0.035	0.033	5.142	1.490	1.523	-0.001	-0.011	-0.021	0.000
191	A	428	GLY	0	-0.034	-0.054	7.715	0.633	0.633	0.000	0.000	0.000	0.000
192	A	429	ILE	0	-0.042	-0.019	8.778	0.243	0.243	0.000	0.000	0.000	0.000
193	A	430	THR	0	-0.012	0.005	12.504	-0.207	-0.207	0.000	0.000	0.000	0.000
194	A	431	GLU	-1	-0.932	-0.964	14.449	-0.073	-0.073	0.000	0.000	0.000	0.000

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