FMO DATABASE

FMODB ID: K3NL3

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2088289.740771
FMO2-HF: Nuclear repulsion	2002135.929595
FMO2-HF: Total energy	-86153.811176
FMO2-MP2: Total energy	-86409.518745

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.
-11.971	-5.901	2.493	-3.132	-5.431	0.026

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 : 0.021 / q_NPA : -0.003

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	0.007	0.022	2.494	-4.258	-0.369	1.767	-2.111	-3.545	0.018
4	A	308	TRP	0	0.073	0.039	2.496	-4.000	-2.260	0.726	-0.902	-1.564	0.008
5	A	309	PHE	0	-0.055	-0.044	4.359	-2.418	-2.018	0.001	-0.118	-0.283	0.000
6	A	310	GLU	-1	-0.910	-0.953	6.624	0.676	0.676	0.000	0.000	0.000	0.000
7	A	311	GLU	-1	-0.905	-0.949	6.454	2.014	2.014	0.000	0.000	0.000	0.000
8	A	312	LYS	1	0.767	0.865	8.513	-2.005	-2.005	0.000	0.000	0.000	0.000
9	A	313	LEU	0	-0.009	0.004	10.407	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	314	GLN	0	0.057	0.033	11.296	-0.259	-0.259	0.000	0.000	0.000	0.000
11	A	315	GLU	-1	-0.824	-0.901	12.495	0.891	0.891	0.000	0.000	0.000	0.000
12	A	316	VAL	0	-0.033	-0.016	14.485	-0.131	-0.131	0.000	0.000	0.000	0.000
13	A	317	GLU	-1	-0.850	-0.915	16.409	0.436	0.436	0.000	0.000	0.000	0.000
14	A	318	CYS	0	-0.057	0.000	17.984	-0.091	-0.091	0.000	0.000	0.000	0.000
15	A	319	GLU	-1	-0.748	-0.877	19.148	0.365	0.365	0.000	0.000	0.000	0.000
16	A	320	GLU	-1	-0.779	-0.861	20.594	0.310	0.310	0.000	0.000	0.000	0.000
17	A	321	GLN	0	-0.018	-0.009	22.476	-0.045	-0.045	0.000	0.000	0.000	0.000
18	A	322	ARG	1	0.830	0.884	21.008	-0.430	-0.430	0.000	0.000	0.000	0.000
19	A	323	LEU	0	-0.006	-0.018	23.787	-0.030	-0.030	0.000	0.000	0.000	0.000
20	A	324	ARG	1	0.898	0.952	25.355	-0.306	-0.306	0.000	0.000	0.000	0.000
21	A	325	LYS	1	0.940	0.972	28.455	-0.233	-0.233	0.000	0.000	0.000	0.000
22	A	326	LEU	0	-0.005	0.004	29.071	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	327	HIS	0	0.059	0.023	30.368	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	328	ALA	0	0.013	0.016	32.121	-0.013	-0.013	0.000	0.000	0.000	0.000
25	A	329	VAL	0	-0.024	0.000	34.339	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	330	VAL	0	0.017	-0.006	33.449	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	331	GLU	-1	-0.856	-0.938	35.721	0.138	0.138	0.000	0.000	0.000	0.000
28	A	332	THR	0	-0.073	-0.024	37.655	-0.010	-0.010	0.000	0.000	0.000	0.000
29	A	333	LEU	0	-0.023	-0.010	38.250	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	334	VAL	0	0.003	-0.005	37.900	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	335	ASN	0	-0.050	-0.049	40.019	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	336	HIS	0	0.044	0.043	43.211	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	337	ARG	1	0.893	0.946	44.705	-0.103	-0.103	0.000	0.000	0.000	0.000
34	A	338	LYS	1	0.912	0.972	41.731	-0.120	-0.120	0.000	0.000	0.000	0.000
35	A	339	GLU	-1	-0.878	-0.943	46.288	0.081	0.081	0.000	0.000	0.000	0.000
36	A	340	LEU	0	-0.026	-0.005	49.061	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	341	ALA	0	0.059	0.046	49.523	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	342	LEU	0	-0.050	-0.007	49.829	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	343	ASN	0	-0.043	-0.056	52.064	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	344	THR	0	0.007	-0.007	54.085	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	345	ALA	0	0.063	0.041	54.860	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	346	GLN	0	-0.102	-0.042	56.477	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	347	PHE	0	0.021	0.006	58.180	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	348	ALA	0	0.075	0.035	59.975	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	349	LYS	1	0.951	0.976	60.166	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	350	SER	0	-0.050	-0.030	62.389	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	351	LEU	0	0.011	0.006	63.628	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	352	ALA	0	0.030	0.016	65.534	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	353	MET	0	-0.077	-0.025	66.717	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	354	LEU	0	0.024	-0.007	67.724	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	355	GLY	0	0.022	0.005	69.994	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	356	SER	0	-0.066	-0.022	71.043	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	357	SER	0	-0.074	-0.040	72.757	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	358	GLU	-1	-0.896	-0.925	74.680	0.036	0.036	0.000	0.000	0.000	0.000
55	A	359	ASP	-1	-0.871	-0.932	76.576	0.032	0.032	0.000	0.000	0.000	0.000
56	A	360	ASN	0	-0.096	-0.047	79.304	0.000	0.000	0.000	0.000	0.000	0.000
57	A	361	THR	0	0.049	0.001	78.588	0.001	0.001	0.000	0.000	0.000	0.000
58	A	362	ALA	0	-0.030	-0.009	78.009	0.001	0.001	0.000	0.000	0.000	0.000
59	A	363	LEU	0	-0.019	-0.012	74.082	0.001	0.001	0.000	0.000	0.000	0.000
60	A	364	SER	0	0.039	0.018	74.174	0.001	0.001	0.000	0.000	0.000	0.000
61	A	365	ARG	1	0.956	0.977	73.209	-0.036	-0.036	0.000	0.000	0.000	0.000
62	A	366	ALA	0	-0.021	0.002	72.207	0.001	0.001	0.000	0.000	0.000	0.000
63	A	367	LEU	0	0.003	0.008	69.463	0.002	0.002	0.000	0.000	0.000	0.000
64	A	368	SER	0	0.016	-0.010	68.318	0.001	0.001	0.000	0.000	0.000	0.000
65	A	369	GLN	0	-0.026	-0.020	67.873	0.000	0.000	0.000	0.000	0.000	0.000
66	A	370	LEU	0	-0.011	-0.003	64.313	0.001	0.001	0.000	0.000	0.000	0.000
67	A	371	ALA	0	-0.002	0.007	63.942	0.002	0.002	0.000	0.000	0.000	0.000
68	A	372	GLU	-1	-0.844	-0.923	62.864	0.050	0.050	0.000	0.000	0.000	0.000
69	A	373	VAL	0	-0.083	-0.036	62.300	0.002	0.002	0.000	0.000	0.000	0.000
70	A	374	GLU	-1	-0.873	-0.964	59.227	0.064	0.064	0.000	0.000	0.000	0.000
71	A	375	GLU	-1	-0.876	-0.917	58.294	0.058	0.058	0.000	0.000	0.000	0.000
72	A	376	LYS	1	0.776	0.868	57.454	-0.052	-0.052	0.000	0.000	0.000	0.000
73	A	377	ILE	0	-0.032	-0.016	55.795	0.003	0.003	0.000	0.000	0.000	0.000
74	A	378	GLU	-1	-0.886	-0.922	53.431	0.077	0.077	0.000	0.000	0.000	0.000
75	A	379	GLN	0	0.042	0.011	52.619	0.004	0.004	0.000	0.000	0.000	0.000
76	A	380	LEU	0	0.007	0.014	51.978	0.003	0.003	0.000	0.000	0.000	0.000
77	A	381	HIS	0	-0.017	-0.010	49.780	0.008	0.008	0.000	0.000	0.000	0.000
78	A	382	GLN	0	-0.053	-0.050	48.116	0.009	0.009	0.000	0.000	0.000	0.000
79	A	383	GLU	-1	-0.960	-0.973	47.425	0.086	0.086	0.000	0.000	0.000	0.000
80	A	384	GLN	0	-0.015	-0.016	45.328	0.008	0.008	0.000	0.000	0.000	0.000
81	A	385	ALA	0	0.036	0.025	44.118	0.006	0.006	0.000	0.000	0.000	0.000
82	A	386	ASN	0	-0.124	-0.047	42.537	0.010	0.010	0.000	0.000	0.000	0.000
83	A	387	ASN	0	0.016	0.008	41.348	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	388	ASP	-1	-0.942	-0.974	37.521	0.137	0.137	0.000	0.000	0.000	0.000
85	A	389	PHE	0	-0.053	-0.041	36.364	0.012	0.012	0.000	0.000	0.000	0.000
86	A	390	PHE	0	0.029	0.007	36.719	0.010	0.010	0.000	0.000	0.000	0.000
87	A	391	LEU	0	0.064	0.046	34.087	0.005	0.005	0.000	0.000	0.000	0.000
88	A	392	LEU	0	-0.018	-0.023	30.974	0.013	0.013	0.000	0.000	0.000	0.000
89	A	393	ALA	0	0.009	-0.005	32.113	0.016	0.016	0.000	0.000	0.000	0.000
90	A	394	GLU	-1	-0.903	-0.952	33.050	0.171	0.171	0.000	0.000	0.000	0.000
91	A	395	LEU	0	-0.054	-0.020	29.258	0.015	0.015	0.000	0.000	0.000	0.000
92	A	396	LEU	0	-0.039	-0.014	27.694	0.023	0.023	0.000	0.000	0.000	0.000
93	A	397	SER	0	0.008	-0.006	28.382	0.018	0.018	0.000	0.000	0.000	0.000
94	A	398	ASP	-1	-0.937	-0.955	27.982	0.250	0.250	0.000	0.000	0.000	0.000
95	A	399	TYR	0	0.005	0.004	19.798	0.029	0.029	0.000	0.000	0.000	0.000
96	A	400	ILE	0	-0.042	-0.027	23.814	0.032	0.032	0.000	0.000	0.000	0.000
97	A	401	ARG	1	0.952	0.976	24.808	-0.191	-0.191	0.000	0.000	0.000	0.000
98	A	402	LEU	0	0.024	0.018	20.425	0.010	0.010	0.000	0.000	0.000	0.000
99	A	403	LEU	0	-0.020	-0.018	19.136	0.041	0.041	0.000	0.000	0.000	0.000
100	A	404	ALA	0	0.005	0.007	20.207	0.029	0.029	0.000	0.000	0.000	0.000
101	A	405	ILE	0	-0.024	-0.008	20.419	0.000	0.000	0.000	0.000	0.000	0.000
102	A	406	VAL	0	-0.024	-0.019	16.069	0.011	0.011	0.000	0.000	0.000	0.000
103	A	407	ARG	1	0.841	0.901	16.521	-0.379	-0.379	0.000	0.000	0.000	0.000
104	A	408	ALA	0	0.005	0.016	18.029	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	409	ALA	0	0.000	0.014	16.212	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	410	PHE	0	0.008	-0.020	9.901	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	411	ASP	-1	-0.814	-0.890	14.584	0.251	0.251	0.000	0.000	0.000	0.000
108	A	412	GLN	0	-0.016	-0.023	17.191	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	413	ARG	1	0.803	0.872	6.769	-0.519	-0.519	0.000	0.000	0.000	0.000
110	A	414	MET	0	0.014	0.021	11.917	-0.104	-0.104	0.000	0.000	0.000	0.000
111	A	415	LYS	1	0.858	0.910	14.598	-0.295	-0.295	0.000	0.000	0.000	0.000
112	A	416	THR	0	-0.073	-0.040	15.449	-0.050	-0.050	0.000	0.000	0.000	0.000
113	A	417	TRP	0	0.004	0.004	9.049	0.014	0.014	0.000	0.000	0.000	0.000
114	A	418	GLN	0	0.007	-0.009	13.684	-0.071	-0.071	0.000	0.000	0.000	0.000
115	A	419	ARG	1	0.912	0.976	16.364	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	420	TRP	0	-0.037	-0.016	9.523	0.015	0.015	0.000	0.000	0.000	0.000
117	A	421	GLN	0	0.033	0.014	11.722	-0.044	-0.044	0.000	0.000	0.000	0.000
118	A	422	ASP	-1	-0.835	-0.911	15.802	-0.075	-0.075	0.000	0.000	0.000	0.000
119	A	423	ALA	0	-0.059	-0.034	19.346	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	424	GLN	0	-0.003	-0.006	13.079	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	425	ALA	0	0.030	0.021	18.476	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	426	THR	0	-0.092	-0.048	20.335	0.012	0.012	0.000	0.000	0.000	0.000
123	A	427	LEU	0	0.013	0.004	20.313	0.005	0.005	0.000	0.000	0.000	0.000
124	A	428	GLN	0	-0.029	-0.024	20.510	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	429	LYS	1	0.976	0.988	22.585	0.111	0.111	0.000	0.000	0.000	0.000
126	A	430	LYS	1	0.766	0.867	25.766	0.115	0.115	0.000	0.000	0.000	0.000
127	A	431	ARG	1	0.914	0.944	20.531	0.260	0.260	0.000	0.000	0.000	0.000
128	A	432	GLU	-1	-0.909	-0.934	24.750	-0.180	-0.180	0.000	0.000	0.000	0.000
129	A	433	ALA	0	-0.062	-0.037	28.221	0.009	0.009	0.000	0.000	0.000	0.000
130	A	434	GLU	-1	-0.896	-0.946	30.336	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	435	ALA	0	-0.007	-0.006	30.002	0.006	0.006	0.000	0.000	0.000	0.000
132	A	436	ARG	1	0.899	0.958	30.705	0.126	0.126	0.000	0.000	0.000	0.000
133	A	437	LEU	0	-0.011	-0.022	34.735	0.006	0.006	0.000	0.000	0.000	0.000
134	A	438	LEU	0	-0.004	0.009	33.668	0.006	0.006	0.000	0.000	0.000	0.000
135	A	439	TRP	0	0.007	0.004	36.151	0.008	0.008	0.000	0.000	0.000	0.000
136	A	440	ALA	0	0.000	0.001	38.775	0.006	0.006	0.000	0.000	0.000	0.000
137	A	441	ASN	0	-0.019	0.008	40.459	0.008	0.008	0.000	0.000	0.000	0.000
138	A	442	LYS	1	0.939	0.943	41.852	0.074	0.074	0.000	0.000	0.000	0.000
139	A	443	PRO	0	0.026	-0.001	40.829	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	444	ASP	-1	-0.803	-0.876	41.231	-0.063	-0.063	0.000	0.000	0.000	0.000
141	A	445	LYS	1	0.877	0.915	38.799	0.062	0.062	0.000	0.000	0.000	0.000
142	A	446	LEU	0	-0.010	0.003	35.548	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	447	GLN	0	-0.060	-0.030	36.008	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	448	GLN	0	-0.024	-0.022	34.669	-0.004	-0.004	0.000	0.000	0.000	0.000
145	A	449	ALA	0	0.028	0.008	32.816	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	450	LYS	1	0.934	0.978	31.415	0.091	0.091	0.000	0.000	0.000	0.000
147	A	451	ASP	-1	-0.851	-0.935	31.188	-0.095	-0.095	0.000	0.000	0.000	0.000
148	A	452	GLU	-1	-0.844	-0.882	30.177	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	453	ILE	0	-0.026	-0.015	26.100	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	454	LEU	0	0.023	0.016	26.360	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	455	GLU	-1	-0.833	-0.888	27.381	-0.077	-0.077	0.000	0.000	0.000	0.000
152	A	456	TRP	0	-0.013	-0.039	23.528	0.001	0.001	0.000	0.000	0.000	0.000
153	A	457	GLU	-1	-0.791	-0.871	22.308	-0.209	-0.209	0.000	0.000	0.000	0.000
154	A	458	SER	0	-0.022	-0.004	21.975	-0.013	-0.013	0.000	0.000	0.000	0.000
155	A	459	ARG	1	0.787	0.884	22.966	0.075	0.075	0.000	0.000	0.000	0.000
156	A	460	VAL	0	0.027	0.004	17.315	0.007	0.007	0.000	0.000	0.000	0.000
157	A	461	THR	0	0.000	0.004	17.638	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	462	GLN	0	-0.045	-0.020	17.951	-0.016	-0.016	0.000	0.000	0.000	0.000
159	A	463	TYR	0	-0.019	-0.032	17.992	0.026	0.026	0.000	0.000	0.000	0.000
160	A	464	GLU	-1	-0.815	-0.897	12.122	-0.487	-0.487	0.000	0.000	0.000	0.000
161	A	465	ARG	1	0.927	0.969	13.904	0.148	0.148	0.000	0.000	0.000	0.000
162	A	466	ASP	-1	-0.829	-0.903	15.344	0.019	0.019	0.000	0.000	0.000	0.000
163	A	467	PHE	0	0.020	-0.005	8.132	0.106	0.106	0.000	0.000	0.000	0.000
164	A	468	GLU	-1	-0.918	-0.954	10.352	-0.320	-0.320	0.000	0.000	0.000	0.000
165	A	469	ARG	1	0.810	0.889	11.867	0.064	0.064	0.000	0.000	0.000	0.000
166	A	470	ILE	0	-0.002	0.005	13.283	0.063	0.063	0.000	0.000	0.000	0.000
167	A	471	SER	0	0.042	0.024	8.489	0.140	0.140	0.000	0.000	0.000	0.000
168	A	472	THR	0	-0.064	-0.030	10.210	0.213	0.213	0.000	0.000	0.000	0.000
169	A	473	VAL	0	-0.016	-0.010	11.884	0.076	0.076	0.000	0.000	0.000	0.000
170	A	474	VAL	0	0.019	0.020	10.778	0.039	0.039	0.000	0.000	0.000	0.000
171	A	475	ARG	1	0.963	0.982	4.672	-0.655	-0.614	-0.001	-0.001	-0.039	0.000
172	A	476	LYS	1	0.923	0.973	11.133	-0.348	-0.348	0.000	0.000	0.000	0.000
173	A	477	GLU	-1	-0.752	-0.868	14.786	0.386	0.386	0.000	0.000	0.000	0.000
174	A	478	VAL	0	-0.008	0.004	10.489	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	479	ILE	0	0.010	0.001	13.023	-0.053	-0.053	0.000	0.000	0.000	0.000
176	A	480	ARG	1	0.752	0.842	15.320	-0.428	-0.428	0.000	0.000	0.000	0.000
177	A	481	PHE	0	0.046	0.016	14.031	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	482	GLU	-1	-0.829	-0.910	12.874	1.089	1.089	0.000	0.000	0.000	0.000
179	A	483	LYS	1	0.926	0.959	17.440	-0.455	-0.455	0.000	0.000	0.000	0.000
180	A	484	GLU	-1	-0.834	-0.909	20.673	0.268	0.268	0.000	0.000	0.000	0.000
181	A	485	LYS	1	0.853	0.958	15.371	-0.800	-0.800	0.000	0.000	0.000	0.000
182	A	486	SER	0	-0.072	-0.046	20.576	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	487	LYS	1	0.869	0.919	22.242	-0.311	-0.311	0.000	0.000	0.000	0.000
184	A	488	ASP	-1	-0.892	-0.938	25.058	0.242	0.242	0.000	0.000	0.000	0.000
185	A	489	PHE	0	0.031	0.012	25.252	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	490	LYS	1	0.873	0.923	23.352	-0.378	-0.378	0.000	0.000	0.000	0.000
187	A	491	ASN	0	0.014	-0.012	28.853	-0.028	-0.028	0.000	0.000	0.000	0.000
188	A	492	HIS	0	0.021	0.033	29.876	-0.027	-0.027	0.000	0.000	0.000	0.000
189	A	493	VAL	0	0.017	0.010	32.786	-0.012	-0.012	0.000	0.000	0.000	0.000
190	A	494	ILE	0	-0.024	-0.001	32.734	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	495	LYS	1	0.942	0.974	32.254	-0.195	-0.195	0.000	0.000	0.000	0.000
192	A	496	TYR	0	0.006	0.005	37.455	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	497	LEU	0	0.040	0.009	37.426	-0.009	-0.009	0.000	0.000	0.000	0.000
194	A	498	GLU	-1	-0.942	-0.966	39.185	0.127	0.127	0.000	0.000	0.000	0.000
195	A	499	THR	0	-0.063	-0.034	41.932	-0.008	-0.008	0.000	0.000	0.000	0.000
196	A	500	LEU	0	-0.004	0.002	43.021	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	501	LEU	0	0.011	0.003	44.494	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	502	TYR	0	0.001	-0.006	46.079	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	503	SER	0	0.036	0.009	47.855	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	504	GLN	0	-0.041	-0.024	48.907	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	505	GLN	0	-0.004	-0.001	48.740	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	506	GLN	0	0.001	-0.002	51.938	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	507	LEU	0	0.014	0.022	53.886	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	508	ALA	0	-0.016	-0.014	55.078	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	509	LYS	1	0.870	0.932	52.364	-0.076	-0.076	0.000	0.000	0.000	0.000
206	A	510	TYR	0	-0.042	-0.008	58.204	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	511	TRP	0	0.003	-0.017	59.739	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	512	GLU	-1	-0.970	-0.968	60.450	0.057	0.057	0.000	0.000	0.000	0.000
209	A	513	ALA	0	-0.085	-0.026	63.417	-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)