FMO DATABASE

FMODB ID: 437VN

Calculation Name: 4FZS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZS

Chain ID: A

ChEMBL ID:

UniProt ID: Q13596

Base Structure: X-ray

Registration Date: 2023-06-20

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2096370.311253
FMO2-HF: Nuclear repulsion	2010215.583381
FMO2-HF: Total energy	-86154.727872
FMO2-MP2: Total energy	-86410.393571

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:305:SER)

Summations of interaction energy for fragment #1(A:305:SER)

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.
-8.44	-2.966	0.35	-2.526	-3.3	0.009

Interaction energy analysis for fragmet #1(A:305:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / 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	307	ILE	0	0.060	0.036	2.997	-4.541	-0.376	0.251	-2.085	-2.332	0.007
4	A	308	TRP	0	0.059	0.038	2.906	-2.244	-1.152	0.100	-0.405	-0.788	0.002
5	A	309	PHE	0	-0.078	-0.044	4.735	-1.429	-1.212	-0.001	-0.036	-0.180	0.000
6	A	310	GLU	-1	-0.890	-0.939	7.295	0.776	0.776	0.000	0.000	0.000	0.000
7	A	311	GLU	-1	-0.909	-0.948	6.253	2.101	2.101	0.000	0.000	0.000	0.000
8	A	312	LYS	1	0.769	0.856	8.779	-1.701	-1.701	0.000	0.000	0.000	0.000
9	A	313	LEU	0	-0.004	0.009	10.739	-0.219	-0.219	0.000	0.000	0.000	0.000
10	A	314	GLN	0	0.015	-0.005	11.337	-0.239	-0.239	0.000	0.000	0.000	0.000
11	A	315	GLU	-1	-0.818	-0.894	12.735	0.819	0.819	0.000	0.000	0.000	0.000
12	A	316	VAL	0	-0.022	-0.005	14.870	-0.112	-0.112	0.000	0.000	0.000	0.000
13	A	317	GLU	-1	-0.813	-0.901	16.825	0.353	0.353	0.000	0.000	0.000	0.000
14	A	318	CYS	0	-0.029	0.016	18.179	-0.075	-0.075	0.000	0.000	0.000	0.000
15	A	319	GLU	-1	-0.748	-0.869	19.302	0.322	0.322	0.000	0.000	0.000	0.000
16	A	320	GLU	-1	-0.759	-0.853	20.808	0.268	0.268	0.000	0.000	0.000	0.000
17	A	321	GLN	0	-0.034	-0.012	22.693	-0.044	-0.044	0.000	0.000	0.000	0.000
18	A	322	ARG	1	0.818	0.877	21.174	-0.380	-0.380	0.000	0.000	0.000	0.000
19	A	323	LEU	0	0.002	-0.002	23.513	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	324	ARG	1	0.881	0.928	25.563	-0.264	-0.264	0.000	0.000	0.000	0.000
21	A	325	LYS	1	0.931	0.965	28.604	-0.211	-0.211	0.000	0.000	0.000	0.000
22	A	326	LEU	0	-0.011	0.009	29.162	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	327	HIS	0	0.065	0.014	30.679	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	328	ALA	0	-0.010	0.006	32.430	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	329	VAL	0	0.008	0.010	34.749	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	330	VAL	0	0.020	0.017	33.526	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	331	GLU	-1	-0.772	-0.898	36.332	0.114	0.114	0.000	0.000	0.000	0.000
28	A	332	THR	0	-0.090	-0.034	38.178	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	333	LEU	0	-0.014	-0.007	38.438	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	334	VAL	0	0.008	0.004	38.493	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	335	ASN	0	-0.072	-0.063	40.707	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	336	HIS	0	0.036	0.034	43.643	-0.004	-0.004	0.000	0.000	0.000	0.000
33	A	337	ARG	1	0.874	0.932	45.067	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	338	LYS	1	0.869	0.941	41.094	-0.113	-0.113	0.000	0.000	0.000	0.000
35	A	339	GLU	-1	-0.887	-0.939	46.408	0.072	0.072	0.000	0.000	0.000	0.000
36	A	340	LEU	0	-0.022	-0.007	49.270	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	341	ALA	0	0.039	0.034	49.595	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	342	LEU	0	-0.025	-0.002	50.117	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	343	ASN	0	-0.049	-0.048	52.397	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	344	THR	0	-0.010	-0.012	54.289	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	345	ALA	0	0.050	0.030	54.890	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	346	GLN	0	-0.080	-0.037	56.584	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	347	PHE	0	0.021	0.009	58.415	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	348	ALA	0	0.067	0.034	60.109	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	349	LYS	1	0.946	0.970	60.288	-0.050	-0.050	0.000	0.000	0.000	0.000
46	A	350	SER	0	-0.055	-0.027	62.516	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	351	LEU	0	0.007	0.006	63.765	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	352	ALA	0	0.025	0.008	65.525	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	353	MET	0	-0.093	-0.033	66.726	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	354	LEU	0	0.039	0.007	68.011	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	355	GLY	0	0.044	0.022	70.218	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	356	SER	0	-0.083	-0.026	71.268	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	357	SER	0	-0.115	-0.061	73.021	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	358	GLU	-1	-0.848	-0.919	75.041	0.032	0.032	0.000	0.000	0.000	0.000
55	A	359	ASP	-1	-0.876	-0.935	77.097	0.029	0.029	0.000	0.000	0.000	0.000
56	A	360	ASN	0	-0.059	-0.035	79.362	0.000	0.000	0.000	0.000	0.000	0.000
57	A	361	THR	0	0.029	-0.002	78.781	0.001	0.001	0.000	0.000	0.000	0.000
58	A	362	ALA	0	-0.027	-0.008	78.284	0.001	0.001	0.000	0.000	0.000	0.000
59	A	363	LEU	0	-0.018	-0.002	74.301	0.001	0.001	0.000	0.000	0.000	0.000
60	A	364	SER	0	0.030	0.009	74.268	0.001	0.001	0.000	0.000	0.000	0.000
61	A	365	ARG	1	0.955	0.985	73.296	-0.032	-0.032	0.000	0.000	0.000	0.000
62	A	366	ALA	0	-0.037	-0.007	72.393	0.001	0.001	0.000	0.000	0.000	0.000
63	A	367	LEU	0	0.003	0.006	69.773	0.001	0.001	0.000	0.000	0.000	0.000
64	A	368	SER	0	0.013	-0.014	68.436	0.001	0.001	0.000	0.000	0.000	0.000
65	A	369	GLN	0	-0.009	-0.019	68.022	0.000	0.000	0.000	0.000	0.000	0.000
66	A	370	LEU	0	-0.016	0.001	64.580	0.001	0.001	0.000	0.000	0.000	0.000
67	A	371	ALA	0	0.000	-0.003	64.249	0.002	0.002	0.000	0.000	0.000	0.000
68	A	372	GLU	-1	-0.852	-0.910	63.102	0.045	0.045	0.000	0.000	0.000	0.000
69	A	373	VAL	0	-0.063	-0.022	62.480	0.002	0.002	0.000	0.000	0.000	0.000
70	A	374	GLU	-1	-0.867	-0.956	59.387	0.057	0.057	0.000	0.000	0.000	0.000
71	A	375	GLU	-1	-0.875	-0.926	58.531	0.052	0.052	0.000	0.000	0.000	0.000
72	A	376	LYS	1	0.781	0.862	57.785	-0.047	-0.047	0.000	0.000	0.000	0.000
73	A	377	ILE	0	-0.028	-0.007	56.057	0.002	0.002	0.000	0.000	0.000	0.000
74	A	378	GLU	-1	-0.878	-0.937	53.642	0.068	0.068	0.000	0.000	0.000	0.000
75	A	379	GLN	0	0.018	0.015	52.944	0.003	0.003	0.000	0.000	0.000	0.000
76	A	380	LEU	0	0.019	0.015	52.425	0.003	0.003	0.000	0.000	0.000	0.000
77	A	381	HIS	0	-0.012	-0.002	50.134	0.007	0.007	0.000	0.000	0.000	0.000
78	A	382	GLN	0	-0.051	-0.046	48.534	0.008	0.008	0.000	0.000	0.000	0.000
79	A	383	GLU	-1	-0.955	-0.966	47.785	0.077	0.077	0.000	0.000	0.000	0.000
80	A	384	GLN	0	-0.002	-0.005	45.692	0.007	0.007	0.000	0.000	0.000	0.000
81	A	385	ALA	0	-0.023	-0.018	44.470	0.006	0.006	0.000	0.000	0.000	0.000
82	A	386	ASN	0	-0.095	-0.058	42.977	0.008	0.008	0.000	0.000	0.000	0.000
83	A	387	ASN	0	0.021	0.026	41.394	0.001	0.001	0.000	0.000	0.000	0.000
84	A	388	ASP	-1	-0.875	-0.941	37.425	0.125	0.125	0.000	0.000	0.000	0.000
85	A	389	PHE	0	-0.041	-0.026	36.629	0.011	0.011	0.000	0.000	0.000	0.000
86	A	390	PHE	0	0.012	0.013	36.922	0.008	0.008	0.000	0.000	0.000	0.000
87	A	391	LEU	0	0.027	0.018	34.041	0.006	0.006	0.000	0.000	0.000	0.000
88	A	392	LEU	0	-0.049	-0.032	31.031	0.012	0.012	0.000	0.000	0.000	0.000
89	A	393	ALA	0	0.017	0.002	32.344	0.013	0.013	0.000	0.000	0.000	0.000
90	A	394	GLU	-1	-0.871	-0.945	33.185	0.150	0.150	0.000	0.000	0.000	0.000
91	A	395	LEU	0	-0.045	-0.019	29.477	0.013	0.013	0.000	0.000	0.000	0.000
92	A	396	LEU	0	-0.043	-0.015	27.832	0.021	0.021	0.000	0.000	0.000	0.000
93	A	397	SER	0	-0.021	-0.011	28.833	0.014	0.014	0.000	0.000	0.000	0.000
94	A	398	ASP	-1	-0.923	-0.954	28.400	0.214	0.214	0.000	0.000	0.000	0.000
95	A	399	TYR	0	0.002	0.003	19.997	0.020	0.020	0.000	0.000	0.000	0.000
96	A	400	ILE	0	-0.021	-0.020	24.184	0.029	0.029	0.000	0.000	0.000	0.000
97	A	401	ARG	1	0.920	0.965	25.477	-0.173	-0.173	0.000	0.000	0.000	0.000
98	A	402	LEU	0	0.009	0.009	20.407	0.010	0.010	0.000	0.000	0.000	0.000
99	A	403	LEU	0	-0.005	-0.013	19.591	0.034	0.034	0.000	0.000	0.000	0.000
100	A	404	ALA	0	0.010	0.010	20.508	0.025	0.025	0.000	0.000	0.000	0.000
101	A	405	ILE	0	-0.030	-0.011	20.728	0.003	0.003	0.000	0.000	0.000	0.000
102	A	406	VAL	0	-0.021	-0.016	16.317	0.005	0.005	0.000	0.000	0.000	0.000
103	A	407	ARG	1	0.803	0.883	16.844	-0.322	-0.322	0.000	0.000	0.000	0.000
104	A	408	ALA	0	0.004	0.010	18.252	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	409	ALA	0	0.001	0.005	16.444	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	410	PHE	0	0.035	-0.003	10.337	-0.013	-0.013	0.000	0.000	0.000	0.000
107	A	411	ASP	-1	-0.801	-0.881	14.933	0.208	0.208	0.000	0.000	0.000	0.000
108	A	412	GLN	0	-0.025	-0.021	17.672	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	413	ARG	1	0.774	0.849	6.994	-0.406	-0.406	0.000	0.000	0.000	0.000
110	A	414	MET	0	0.025	0.024	12.494	-0.088	-0.088	0.000	0.000	0.000	0.000
111	A	415	LYS	1	0.829	0.892	15.078	-0.241	-0.241	0.000	0.000	0.000	0.000
112	A	416	THR	0	-0.065	-0.043	15.683	-0.043	-0.043	0.000	0.000	0.000	0.000
113	A	417	TRP	0	0.001	0.002	9.675	0.003	0.003	0.000	0.000	0.000	0.000
114	A	418	GLN	0	-0.004	-0.013	14.015	-0.045	-0.045	0.000	0.000	0.000	0.000
115	A	419	ARG	1	0.916	0.978	16.828	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	420	TRP	0	-0.045	-0.031	9.460	0.008	0.008	0.000	0.000	0.000	0.000
117	A	421	GLN	0	0.056	0.035	12.107	-0.045	-0.045	0.000	0.000	0.000	0.000
118	A	422	ASP	-1	-0.844	-0.918	16.273	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	423	ALA	0	-0.063	-0.035	19.761	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	424	GLN	0	-0.007	-0.005	13.319	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	425	ALA	0	0.030	0.011	18.728	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	426	THR	0	-0.066	-0.041	20.521	0.010	0.010	0.000	0.000	0.000	0.000
123	A	427	LEU	0	0.013	0.013	20.010	0.006	0.006	0.000	0.000	0.000	0.000
124	A	428	GLN	0	-0.023	-0.013	20.785	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	429	LYS	1	0.924	0.962	22.762	0.098	0.098	0.000	0.000	0.000	0.000
126	A	430	LYS	1	0.769	0.879	25.902	0.104	0.104	0.000	0.000	0.000	0.000
127	A	431	ARG	1	0.917	0.939	20.545	0.239	0.239	0.000	0.000	0.000	0.000
128	A	432	GLU	-1	-0.809	-0.891	25.732	-0.144	-0.144	0.000	0.000	0.000	0.000
129	A	433	ALA	0	-0.032	0.004	28.332	0.008	0.008	0.000	0.000	0.000	0.000
130	A	434	GLU	-1	-0.886	-0.956	30.447	-0.120	-0.120	0.000	0.000	0.000	0.000
131	A	435	ALA	0	-0.017	-0.012	29.689	0.005	0.005	0.000	0.000	0.000	0.000
132	A	436	ARG	1	0.780	0.876	29.506	0.119	0.119	0.000	0.000	0.000	0.000
133	A	437	LEU	0	-0.032	-0.027	34.571	0.006	0.006	0.000	0.000	0.000	0.000
134	A	438	LEU	0	-0.032	-0.007	33.497	0.005	0.005	0.000	0.000	0.000	0.000
135	A	439	TRP	0	0.015	0.001	35.833	0.006	0.006	0.000	0.000	0.000	0.000
136	A	440	ALA	0	0.000	0.011	38.898	0.005	0.005	0.000	0.000	0.000	0.000
137	A	441	ASN	0	-0.012	0.003	40.154	0.007	0.007	0.000	0.000	0.000	0.000
138	A	442	LYS	1	0.933	0.944	41.683	0.068	0.068	0.000	0.000	0.000	0.000
139	A	443	PRO	0	0.046	0.011	40.792	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	444	ASP	-1	-0.790	-0.859	40.796	-0.059	-0.059	0.000	0.000	0.000	0.000
141	A	445	LYS	1	0.876	0.904	38.943	0.056	0.056	0.000	0.000	0.000	0.000
142	A	446	LEU	0	-0.001	0.015	35.408	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	447	GLN	0	-0.054	-0.037	35.928	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	448	GLN	0	-0.020	-0.021	35.018	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	449	ALA	0	0.026	0.009	32.966	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	450	LYS	1	0.887	0.952	31.502	0.084	0.084	0.000	0.000	0.000	0.000
147	A	451	ASP	-1	-0.832	-0.919	30.693	-0.092	-0.092	0.000	0.000	0.000	0.000
148	A	452	GLU	-1	-0.821	-0.880	30.551	-0.075	-0.075	0.000	0.000	0.000	0.000
149	A	453	ILE	0	-0.021	0.005	25.753	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	454	LEU	0	0.017	0.018	26.238	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	455	GLU	-1	-0.836	-0.894	26.846	-0.075	-0.075	0.000	0.000	0.000	0.000
152	A	456	TRP	0	-0.013	-0.029	23.842	0.003	0.003	0.000	0.000	0.000	0.000
153	A	457	GLU	-1	-0.790	-0.888	22.005	-0.197	-0.197	0.000	0.000	0.000	0.000
154	A	458	SER	0	-0.031	-0.005	21.828	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	459	ARG	1	0.809	0.884	22.669	0.066	0.066	0.000	0.000	0.000	0.000
156	A	460	VAL	0	0.013	0.011	17.270	0.006	0.006	0.000	0.000	0.000	0.000
157	A	461	THR	0	0.010	0.001	17.597	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	462	GLN	0	-0.048	-0.023	18.017	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	463	TYR	0	-0.006	-0.026	18.175	0.021	0.021	0.000	0.000	0.000	0.000
160	A	464	GLU	-1	-0.828	-0.903	12.395	-0.427	-0.427	0.000	0.000	0.000	0.000
161	A	465	ARG	1	0.930	0.969	13.782	0.147	0.147	0.000	0.000	0.000	0.000
162	A	466	ASP	-1	-0.836	-0.897	15.897	0.009	0.009	0.000	0.000	0.000	0.000
163	A	467	PHE	0	0.035	0.005	8.188	0.086	0.086	0.000	0.000	0.000	0.000
164	A	468	GLU	-1	-0.919	-0.941	10.491	-0.335	-0.335	0.000	0.000	0.000	0.000
165	A	469	ARG	1	0.822	0.906	11.997	0.067	0.067	0.000	0.000	0.000	0.000
166	A	470	ILE	0	0.008	0.008	13.707	0.058	0.058	0.000	0.000	0.000	0.000
167	A	471	SER	0	0.022	0.003	8.732	0.107	0.107	0.000	0.000	0.000	0.000
168	A	472	THR	0	-0.033	-0.027	10.370	0.185	0.185	0.000	0.000	0.000	0.000
169	A	473	VAL	0	-0.041	-0.014	11.850	0.061	0.061	0.000	0.000	0.000	0.000
170	A	474	VAL	0	0.022	0.015	11.123	0.038	0.038	0.000	0.000	0.000	0.000
171	A	475	ARG	1	0.943	0.981	5.050	-0.163	-0.163	0.000	0.000	0.000	0.000
172	A	476	LYS	1	0.936	0.978	11.046	-0.271	-0.271	0.000	0.000	0.000	0.000
173	A	477	GLU	-1	-0.773	-0.868	14.606	0.328	0.328	0.000	0.000	0.000	0.000
174	A	478	VAL	0	0.016	0.011	10.983	-0.041	-0.041	0.000	0.000	0.000	0.000
175	A	479	ILE	0	-0.001	-0.002	12.493	-0.054	-0.054	0.000	0.000	0.000	0.000
176	A	480	ARG	1	0.770	0.851	15.433	-0.373	-0.373	0.000	0.000	0.000	0.000
177	A	481	PHE	0	0.066	0.023	14.384	-0.037	-0.037	0.000	0.000	0.000	0.000
178	A	482	GLU	-1	-0.805	-0.902	12.894	0.977	0.977	0.000	0.000	0.000	0.000
179	A	483	LYS	1	0.910	0.958	17.448	-0.418	-0.418	0.000	0.000	0.000	0.000
180	A	484	GLU	-1	-0.837	-0.907	20.511	0.244	0.244	0.000	0.000	0.000	0.000
181	A	485	LYS	1	0.790	0.906	15.087	-0.779	-0.779	0.000	0.000	0.000	0.000
182	A	486	SER	0	-0.043	-0.029	21.045	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	487	LYS	1	0.865	0.930	22.554	-0.273	-0.273	0.000	0.000	0.000	0.000
184	A	488	ASP	-1	-0.868	-0.930	25.371	0.212	0.212	0.000	0.000	0.000	0.000
185	A	489	PHE	0	0.047	0.017	25.317	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	490	LYS	1	0.839	0.898	23.242	-0.341	-0.341	0.000	0.000	0.000	0.000
187	A	491	ASN	0	-0.005	-0.022	28.846	-0.024	-0.024	0.000	0.000	0.000	0.000
188	A	492	HIS	0	0.025	0.032	29.840	-0.024	-0.024	0.000	0.000	0.000	0.000
189	A	493	VAL	0	0.013	0.010	32.932	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	494	ILE	0	-0.037	-0.004	32.868	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	495	LYS	1	0.939	0.967	32.034	-0.180	-0.180	0.000	0.000	0.000	0.000
192	A	496	TYR	0	-0.007	0.002	37.663	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	497	LEU	0	0.030	0.010	37.432	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	498	GLU	-1	-0.928	-0.965	38.864	0.117	0.117	0.000	0.000	0.000	0.000
195	A	499	THR	0	-0.048	-0.033	42.078	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	500	LEU	0	-0.004	0.006	43.301	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	501	LEU	0	0.004	0.000	44.674	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	502	TYR	0	0.003	-0.008	46.193	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	503	SER	0	0.024	0.009	47.935	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	504	GLN	0	-0.020	-0.017	49.157	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	505	GLN	0	0.014	0.015	48.944	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	506	GLN	0	0.002	0.001	51.981	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	507	LEU	0	-0.001	0.011	53.908	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	508	ALA	0	-0.003	-0.010	55.211	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	509	LYS	1	0.872	0.925	52.740	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	510	TYR	0	-0.040	-0.006	58.399	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	511	TRP	0	-0.024	-0.019	59.859	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	512	GLU	-1	-0.962	-0.970	60.391	0.052	0.052	0.000	0.000	0.000	0.000
209	A	513	ALA	0	-0.087	-0.029	63.326	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:305:SER)