FMO DATABASE

FMODB ID: KG5L3

Calculation Name: 3WYD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WYD

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0A6

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	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	199
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2317875.622301
FMO2-HF: Nuclear repulsion	2239558.787193
FMO2-HF: Total energy	-78316.835108
FMO2-MP2: Total energy	-78542.43756

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:304:PRO)

Summations of interaction energy for fragment #1(A:304:PRO)

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.
-0.184	4.534	1.94	-2.429	-4.23	-0.004

Interaction energy analysis for fragmet #1(A:304:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.011

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	306	ARG	1	0.769	0.873	3.846	0.072	1.921	-0.023	-0.944	-0.882	0.001
4	A	307	LEU	0	0.009	-0.008	7.055	-0.027	-0.027	0.000	0.000	0.000	0.000
5	A	308	TYR	0	-0.061	-0.056	9.815	0.012	0.012	0.000	0.000	0.000	0.000
6	A	309	VAL	0	0.018	-0.004	13.576	0.014	0.014	0.000	0.000	0.000	0.000
7	A	310	PRO	0	-0.024	0.002	16.110	0.003	0.003	0.000	0.000	0.000	0.000
8	A	311	THR	0	-0.052	-0.049	19.792	0.019	0.019	0.000	0.000	0.000	0.000
9	A	312	THR	0	0.005	-0.003	22.355	0.009	0.009	0.000	0.000	0.000	0.000
10	A	313	TYR	0	-0.034	-0.009	18.531	0.006	0.006	0.000	0.000	0.000	0.000
11	A	314	ASP	-1	-0.732	-0.853	21.822	0.045	0.045	0.000	0.000	0.000	0.000
12	A	315	GLY	0	0.004	0.013	21.706	0.009	0.009	0.000	0.000	0.000	0.000
13	A	316	THR	0	-0.085	-0.068	22.478	0.004	0.004	0.000	0.000	0.000	0.000
14	A	317	LYS	1	0.830	0.906	25.049	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	318	ALA	0	-0.027	-0.016	22.887	0.007	0.007	0.000	0.000	0.000	0.000
16	A	319	PHE	0	0.019	0.004	20.031	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	320	PRO	0	-0.024	0.007	20.448	0.009	0.009	0.000	0.000	0.000	0.000
18	A	321	LEU	0	0.018	0.009	13.288	0.001	0.001	0.000	0.000	0.000	0.000
19	A	322	VAL	0	-0.037	-0.014	16.182	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	323	ILE	0	0.016	0.009	10.947	-0.039	-0.039	0.000	0.000	0.000	0.000
21	A	324	ALA	0	0.024	0.005	12.211	0.040	0.040	0.000	0.000	0.000	0.000
22	A	325	LEU	0	0.024	0.018	10.499	-0.165	-0.165	0.000	0.000	0.000	0.000
23	A	326	HIS	0	0.030	0.034	8.357	-0.059	-0.059	0.000	0.000	0.000	0.000
24	A	327	GLY	0	0.072	0.035	12.306	0.010	0.010	0.000	0.000	0.000	0.000
25	A	328	MET	0	-0.023	-0.022	13.024	-0.059	-0.059	0.000	0.000	0.000	0.000
26	A	329	GLY	0	-0.014	-0.008	13.364	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	330	GLY	0	0.000	0.008	11.749	0.027	0.027	0.000	0.000	0.000	0.000
28	A	331	ASP	-1	-0.860	-0.912	6.631	-0.722	-0.722	0.000	0.000	0.000	0.000
29	A	332	GLU	-1	-0.704	-0.847	3.180	-2.694	-1.285	0.107	-0.676	-0.840	-0.006
30	A	333	ASN	0	-0.010	-0.005	6.234	0.232	0.232	0.000	0.000	0.000	0.000
31	A	334	SER	0	-0.017	-0.020	8.676	0.154	0.154	0.000	0.000	0.000	0.000
32	A	335	TYR	0	-0.055	-0.055	11.365	0.109	0.109	0.000	0.000	0.000	0.000
33	A	336	PHE	0	-0.015	-0.009	9.868	0.062	0.062	0.000	0.000	0.000	0.000
34	A	337	ASP	-1	-0.736	-0.853	11.580	-0.278	-0.278	0.000	0.000	0.000	0.000
35	A	338	SER	0	-0.093	-0.053	14.349	0.033	0.033	0.000	0.000	0.000	0.000
36	A	339	TYR	0	-0.045	-0.045	13.936	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	340	GLN	0	0.016	0.000	18.236	0.011	0.011	0.000	0.000	0.000	0.000
38	A	341	ARG	1	0.926	0.957	18.152	0.146	0.146	0.000	0.000	0.000	0.000
39	A	342	GLY	0	0.132	0.086	16.637	0.015	0.015	0.000	0.000	0.000	0.000
40	A	343	ALA	0	-0.037	-0.020	17.605	0.009	0.009	0.000	0.000	0.000	0.000
41	A	344	PHE	0	-0.015	-0.016	16.515	0.009	0.009	0.000	0.000	0.000	0.000
42	A	345	MET	0	0.023	0.014	13.119	0.019	0.019	0.000	0.000	0.000	0.000
43	A	346	ILE	0	-0.008	0.012	18.003	0.022	0.022	0.000	0.000	0.000	0.000
44	A	347	GLU	-1	-0.772	-0.872	21.705	-0.079	-0.079	0.000	0.000	0.000	0.000
45	A	348	ALA	0	-0.007	0.002	18.466	0.011	0.011	0.000	0.000	0.000	0.000
46	A	349	GLU	-1	-0.749	-0.826	20.438	-0.028	-0.028	0.000	0.000	0.000	0.000
47	A	350	ASN	0	-0.078	-0.048	22.127	0.016	0.016	0.000	0.000	0.000	0.000
48	A	351	ARG	1	0.678	0.807	24.070	0.092	0.092	0.000	0.000	0.000	0.000
49	A	352	GLY	0	-0.013	0.021	22.686	0.005	0.005	0.000	0.000	0.000	0.000
50	A	353	TYR	0	-0.078	-0.089	18.820	0.005	0.005	0.000	0.000	0.000	0.000
51	A	354	ILE	0	0.011	0.009	13.943	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	355	VAL	0	-0.043	-0.021	13.024	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	356	ALA	0	0.036	0.021	9.140	0.015	0.015	0.000	0.000	0.000	0.000
54	A	357	CYS	0	-0.053	-0.008	8.328	0.115	0.115	0.000	0.000	0.000	0.000
55	A	358	PRO	0	0.061	0.010	5.054	-0.610	-0.610	0.000	0.000	0.000	0.000
56	A	359	LYS	1	0.823	0.905	2.511	0.444	1.756	1.857	-0.796	-2.374	0.001
57	A	360	GLY	0	0.081	0.039	4.757	0.014	0.162	-0.001	-0.013	-0.134	0.000
58	A	361	ARG	1	0.775	0.887	6.258	0.865	0.865	0.000	0.000	0.000	0.000
59	A	362	GLN	0	0.042	0.017	7.986	0.176	0.176	0.000	0.000	0.000	0.000
60	A	363	PRO	0	-0.004	-0.004	10.472	0.041	0.041	0.000	0.000	0.000	0.000
61	A	364	ALA	0	0.004	-0.006	13.285	0.022	0.022	0.000	0.000	0.000	0.000
62	A	365	SER	0	0.000	-0.019	12.651	0.017	0.017	0.000	0.000	0.000	0.000
63	A	366	MET	0	-0.021	-0.027	15.137	0.022	0.022	0.000	0.000	0.000	0.000
64	A	367	TYR	0	0.017	0.007	9.252	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	368	VAL	0	0.041	0.031	12.839	0.039	0.039	0.000	0.000	0.000	0.000
66	A	369	GLY	0	0.002	-0.006	13.367	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	370	PRO	0	-0.021	-0.013	9.960	0.034	0.034	0.000	0.000	0.000	0.000
68	A	371	ALA	0	0.082	0.041	8.544	0.014	0.014	0.000	0.000	0.000	0.000
69	A	372	GLU	-1	-0.809	-0.872	9.331	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	373	ARG	1	0.846	0.899	10.671	0.064	0.064	0.000	0.000	0.000	0.000
71	A	374	ASP	-1	-0.873	-0.922	5.210	-0.358	-0.358	0.000	0.000	0.000	0.000
72	A	375	VAL	0	-0.040	-0.022	6.589	0.113	0.113	0.000	0.000	0.000	0.000
73	A	376	MET	0	-0.046	-0.020	8.597	0.099	0.099	0.000	0.000	0.000	0.000
74	A	377	ASP	-1	-0.815	-0.916	8.136	0.704	0.704	0.000	0.000	0.000	0.000
75	A	378	VAL	0	0.004	0.020	5.166	0.104	0.104	0.000	0.000	0.000	0.000
76	A	379	ILE	0	-0.045	-0.028	8.079	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	380	ALA	0	-0.044	-0.026	11.637	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	381	GLU	-1	-0.804	-0.870	7.224	1.704	1.704	0.000	0.000	0.000	0.000
79	A	382	VAL	0	0.014	-0.003	9.681	-0.071	-0.071	0.000	0.000	0.000	0.000
80	A	383	ARG	1	0.880	0.931	12.056	-0.150	-0.150	0.000	0.000	0.000	0.000
81	A	384	ARG	1	0.754	0.892	10.223	-0.838	-0.838	0.000	0.000	0.000	0.000
82	A	385	ASP	-1	-0.891	-0.939	11.940	0.503	0.503	0.000	0.000	0.000	0.000
83	A	386	TYR	0	-0.037	-0.025	11.807	-0.079	-0.079	0.000	0.000	0.000	0.000
84	A	387	LYS	1	0.909	0.965	16.584	-0.089	-0.089	0.000	0.000	0.000	0.000
85	A	388	ILE	0	0.010	0.010	15.779	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	389	ASP	-1	-0.787	-0.894	19.401	0.010	0.010	0.000	0.000	0.000	0.000
87	A	390	PRO	0	-0.027	-0.016	21.455	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	391	ASP	-1	-0.848	-0.917	22.536	0.001	0.001	0.000	0.000	0.000	0.000
89	A	392	ARG	1	0.836	0.904	22.751	0.034	0.034	0.000	0.000	0.000	0.000
90	A	393	ILE	0	0.053	0.048	16.610	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	394	TYR	0	-0.014	-0.015	18.321	0.004	0.004	0.000	0.000	0.000	0.000
92	A	395	MET	0	-0.034	0.002	14.727	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	396	THR	0	-0.036	-0.031	16.057	0.028	0.028	0.000	0.000	0.000	0.000
94	A	397	GLY	0	0.082	0.034	15.433	-0.065	-0.065	0.000	0.000	0.000	0.000
95	A	398	HIS	0	0.018	0.014	16.085	0.019	0.019	0.000	0.000	0.000	0.000
96	A	399	SER	0	-0.014	-0.013	16.700	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	400	MET	0	-0.051	-0.004	11.071	0.040	0.040	0.000	0.000	0.000	0.000
98	A	401	GLY	0	0.062	0.024	14.377	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	402	GLY	0	-0.005	0.019	15.067	0.022	0.022	0.000	0.000	0.000	0.000
100	A	403	TYR	0	-0.015	-0.026	18.185	0.030	0.030	0.000	0.000	0.000	0.000
101	A	404	GLY	0	-0.004	0.012	14.614	0.021	0.021	0.000	0.000	0.000	0.000
102	A	405	THR	0	-0.030	-0.029	15.565	0.022	0.022	0.000	0.000	0.000	0.000
103	A	406	TRP	0	0.010	-0.013	17.243	0.029	0.029	0.000	0.000	0.000	0.000
104	A	407	SER	0	-0.029	-0.016	16.503	0.019	0.019	0.000	0.000	0.000	0.000
105	A	408	ILE	0	0.056	0.020	12.265	0.025	0.025	0.000	0.000	0.000	0.000
106	A	409	ALA	0	-0.002	-0.002	16.470	0.032	0.032	0.000	0.000	0.000	0.000
107	A	410	MET	0	-0.070	-0.033	19.454	0.018	0.018	0.000	0.000	0.000	0.000
108	A	411	ASN	0	-0.041	-0.018	17.946	0.022	0.022	0.000	0.000	0.000	0.000
109	A	412	HIS	0	-0.036	-0.014	15.961	0.036	0.036	0.000	0.000	0.000	0.000
110	A	413	PRO	0	0.044	0.027	19.452	0.000	0.000	0.000	0.000	0.000	0.000
111	A	414	ASP	-1	-0.884	-0.948	22.528	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	415	VAL	0	-0.068	-0.028	16.683	0.013	0.013	0.000	0.000	0.000	0.000
113	A	416	PHE	0	0.022	-0.002	15.288	0.006	0.006	0.000	0.000	0.000	0.000
114	A	417	ALA	0	-0.021	-0.017	20.635	0.008	0.008	0.000	0.000	0.000	0.000
115	A	418	ALA	0	0.007	-0.004	22.198	0.005	0.005	0.000	0.000	0.000	0.000
116	A	419	LEU	0	-0.017	-0.008	19.463	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	420	ALA	0	0.009	0.000	20.490	0.014	0.014	0.000	0.000	0.000	0.000
118	A	421	PRO	0	0.003	0.038	20.115	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	422	VAL	0	0.024	-0.002	20.444	0.020	0.020	0.000	0.000	0.000	0.000
120	A	423	ALA	0	-0.012	-0.015	21.005	-0.025	-0.025	0.000	0.000	0.000	0.000
121	A	424	GLY	0	0.014	-0.003	21.661	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	425	GLY	0	0.017	-0.004	22.120	0.019	0.019	0.000	0.000	0.000	0.000
123	A	426	GLY	0	0.017	-0.010	22.232	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	427	ASN	0	0.033	0.017	23.817	0.011	0.011	0.000	0.000	0.000	0.000
125	A	428	PRO	0	0.076	0.021	26.236	0.003	0.003	0.000	0.000	0.000	0.000
126	A	429	LEU	0	-0.024	-0.020	29.195	0.005	0.005	0.000	0.000	0.000	0.000
127	A	430	GLY	0	0.018	0.010	26.298	0.006	0.006	0.000	0.000	0.000	0.000
128	A	431	MET	0	-0.039	-0.020	26.475	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	432	ALA	0	0.008	0.008	28.181	0.002	0.002	0.000	0.000	0.000	0.000
130	A	433	ASN	0	-0.057	-0.029	24.653	0.007	0.007	0.000	0.000	0.000	0.000
131	A	434	ILE	0	0.012	-0.005	23.067	0.002	0.002	0.000	0.000	0.000	0.000
132	A	435	ALA	0	0.031	0.032	26.345	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	436	HIS	0	-0.059	-0.029	25.472	0.001	0.001	0.000	0.000	0.000	0.000
134	A	437	ILE	0	-0.024	-0.005	22.827	0.002	0.002	0.000	0.000	0.000	0.000
135	A	438	PRO	0	-0.008	0.009	26.458	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	439	GLN	0	-0.010	-0.013	24.554	-0.017	-0.017	0.000	0.000	0.000	0.000
137	A	440	LEU	0	0.002	0.004	24.832	0.009	0.009	0.000	0.000	0.000	0.000
138	A	441	VAL	0	0.024	0.020	24.841	-0.013	-0.013	0.000	0.000	0.000	0.000
139	A	442	VAL	0	0.013	0.008	24.726	0.011	0.011	0.000	0.000	0.000	0.000
140	A	443	HIS	0	-0.016	0.008	25.403	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	444	GLY	0	0.034	0.032	27.559	0.009	0.009	0.000	0.000	0.000	0.000
142	A	445	ASP	-1	-0.844	-0.936	29.636	-0.088	-0.088	0.000	0.000	0.000	0.000
143	A	446	ASN	0	0.004	0.012	31.936	0.005	0.005	0.000	0.000	0.000	0.000
144	A	447	ASP	-1	-0.720	-0.843	25.830	-0.162	-0.162	0.000	0.000	0.000	0.000
145	A	448	LYS	1	0.781	0.867	27.497	0.112	0.112	0.000	0.000	0.000	0.000
146	A	449	THR	0	-0.042	-0.001	21.821	0.007	0.007	0.000	0.000	0.000	0.000
147	A	450	VAL	0	-0.040	-0.019	22.354	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	451	PRO	0	0.009	0.012	25.630	0.003	0.003	0.000	0.000	0.000	0.000
149	A	452	VAL	0	0.096	0.057	28.796	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	453	GLU	-1	-0.836	-0.926	30.282	-0.091	-0.091	0.000	0.000	0.000	0.000
151	A	454	ARG	1	0.870	0.941	26.265	0.117	0.117	0.000	0.000	0.000	0.000
152	A	455	SER	0	0.069	0.016	26.574	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	456	ARG	1	0.760	0.842	28.253	0.089	0.089	0.000	0.000	0.000	0.000
154	A	457	VAL	0	0.036	0.008	29.977	0.005	0.005	0.000	0.000	0.000	0.000
155	A	458	MET	0	-0.038	0.022	24.419	0.008	0.008	0.000	0.000	0.000	0.000
156	A	459	VAL	0	0.037	0.007	29.256	0.005	0.005	0.000	0.000	0.000	0.000
157	A	460	GLU	-1	-0.911	-0.943	31.210	-0.055	-0.055	0.000	0.000	0.000	0.000
158	A	461	ALA	0	-0.009	-0.014	31.112	0.005	0.005	0.000	0.000	0.000	0.000
159	A	462	ALA	0	0.028	0.012	29.744	0.005	0.005	0.000	0.000	0.000	0.000
160	A	463	LYS	1	0.887	0.953	31.613	0.068	0.068	0.000	0.000	0.000	0.000
161	A	464	LYS	1	0.844	0.920	35.159	0.059	0.059	0.000	0.000	0.000	0.000
162	A	465	HIS	0	-0.005	0.009	32.171	0.006	0.006	0.000	0.000	0.000	0.000
163	A	466	GLY	0	-0.009	0.000	34.563	0.002	0.002	0.000	0.000	0.000	0.000
164	A	467	THR	0	-0.050	-0.025	29.154	0.001	0.001	0.000	0.000	0.000	0.000
165	A	468	GLU	-1	-0.857	-0.906	31.089	-0.052	-0.052	0.000	0.000	0.000	0.000
166	A	469	ILE	0	-0.011	-0.009	28.536	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	470	LYS	1	0.866	0.939	30.146	0.090	0.090	0.000	0.000	0.000	0.000
168	A	471	TYR	0	-0.072	-0.076	29.154	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	472	ILE	0	-0.031	-0.010	28.305	0.007	0.007	0.000	0.000	0.000	0.000
170	A	473	GLU	-1	-0.732	-0.808	29.714	-0.095	-0.095	0.000	0.000	0.000	0.000
171	A	474	ILE	0	-0.064	-0.041	28.383	0.006	0.006	0.000	0.000	0.000	0.000
172	A	475	PRO	0	0.043	0.013	32.277	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	476	GLY	0	-0.023	-0.003	34.455	0.000	0.000	0.000	0.000	0.000	0.000
174	A	477	GLY	0	-0.026	-0.011	30.261	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	478	ASP	-1	-0.788	-0.871	26.389	-0.141	-0.141	0.000	0.000	0.000	0.000
176	A	479	HIS	0	-0.037	-0.031	21.355	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	480	VAL	0	-0.011	-0.006	20.426	-0.020	-0.020	0.000	0.000	0.000	0.000
178	A	481	SER	0	-0.031	-0.039	22.854	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	482	VAL	0	-0.010	-0.016	24.147	0.003	0.003	0.000	0.000	0.000	0.000
180	A	483	ALA	0	0.027	0.026	20.189	0.004	0.004	0.000	0.000	0.000	0.000
181	A	484	ALA	0	0.032	0.012	21.286	0.006	0.006	0.000	0.000	0.000	0.000
182	A	485	ARG	1	0.902	0.962	22.497	0.111	0.111	0.000	0.000	0.000	0.000
183	A	486	THR	0	0.000	-0.011	24.692	0.008	0.008	0.000	0.000	0.000	0.000
184	A	487	PHE	0	0.030	0.011	18.065	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	488	LYS	1	0.892	0.953	23.078	0.078	0.078	0.000	0.000	0.000	0.000
186	A	489	ASP	-1	-0.834	-0.916	26.258	-0.090	-0.090	0.000	0.000	0.000	0.000
187	A	490	VAL	0	-0.007	-0.016	20.490	0.006	0.006	0.000	0.000	0.000	0.000
188	A	491	PHE	0	0.042	0.021	18.889	0.005	0.005	0.000	0.000	0.000	0.000
189	A	492	ASP	-1	-0.775	-0.863	24.300	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	493	TRP	0	-0.075	-0.020	25.010	0.013	0.013	0.000	0.000	0.000	0.000
191	A	494	PHE	0	0.029	0.008	19.767	0.005	0.005	0.000	0.000	0.000	0.000
192	A	495	ASP	-1	-0.766	-0.853	24.859	-0.056	-0.056	0.000	0.000	0.000	0.000
193	A	496	SER	0	-0.098	-0.058	27.539	0.007	0.007	0.000	0.000	0.000	0.000
194	A	497	HIS	1	0.764	0.858	26.956	0.066	0.066	0.000	0.000	0.000	0.000
195	A	498	LYS	1	0.832	0.937	26.372	0.000	0.000	0.000	0.000	0.000	0.000
196	A	499	ARG	1	0.818	0.900	22.611	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	500	LYS	1	0.892	0.964	26.625	0.034	0.034	0.000	0.000	0.000	0.000
198	A	501	ARG	1	0.892	0.937	23.542	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	502	PRO	0	0.028	0.032	29.792	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:304:PRO)