FMO DATABASE

FMODB ID: 2J7RR

Calculation Name: 3T5X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T5X

Chain ID: A

ChEMBL ID:

UniProt ID: Q5JVF3

Base Structure: X-ray

Registration Date: 2023-06-21

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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2255468.543395
FMO2-HF: Nuclear repulsion	2175355.023594
FMO2-HF: Total energy	-80113.519802
FMO2-MP2: Total energy	-80344.898763

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:205:SER)

Summations of interaction energy for fragment #1(A:205: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.
-21.198	-14.981	5.868	-4.91	-7.172	0.023

Interaction energy analysis for fragmet #1(A:205:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.085 / q_NPA : 0.033

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	207	ALA	0	0.020	0.005	2.240	-9.473	-6.111	2.724	-2.806	-3.279	0.028
4	A	208	GLN	0	0.043	0.017	2.136	-8.124	-5.785	3.132	-2.106	-3.364	-0.005
5	A	209	ARG	1	0.984	0.995	3.556	-1.427	-0.964	0.013	0.004	-0.479	0.000
6	A	210	VAL	0	0.007	0.011	5.652	0.079	0.079	0.000	0.000	0.000	0.000
7	A	211	THR	0	-0.006	-0.010	6.526	-0.164	-0.164	0.000	0.000	0.000	0.000
8	A	212	TYR	0	0.008	-0.001	7.546	0.035	0.035	0.000	0.000	0.000	0.000
9	A	213	LYS	1	0.935	0.974	9.463	-0.072	-0.072	0.000	0.000	0.000	0.000
10	A	214	TYR	0	0.026	0.024	11.127	0.032	0.032	0.000	0.000	0.000	0.000
11	A	215	TYR	0	0.013	-0.005	11.483	0.034	0.034	0.000	0.000	0.000	0.000
12	A	216	VAL	0	-0.033	-0.007	12.944	0.008	0.008	0.000	0.000	0.000	0.000
13	A	217	GLY	0	0.044	0.021	15.268	0.027	0.027	0.000	0.000	0.000	0.000
14	A	218	ARG	1	0.917	0.961	16.476	0.111	0.111	0.000	0.000	0.000	0.000
15	A	219	LYS	1	0.945	0.969	16.387	0.248	0.248	0.000	0.000	0.000	0.000
16	A	220	ALA	0	0.081	0.047	19.560	0.005	0.005	0.000	0.000	0.000	0.000
17	A	221	MET	0	-0.042	-0.008	21.221	0.014	0.014	0.000	0.000	0.000	0.000
18	A	222	PHE	0	-0.112	-0.069	22.487	0.004	0.004	0.000	0.000	0.000	0.000
19	A	223	ASP	-1	-0.918	-0.935	24.280	-0.056	-0.056	0.000	0.000	0.000	0.000
20	A	224	SER	0	-0.070	-0.035	25.958	0.008	0.008	0.000	0.000	0.000	0.000
21	A	225	ASP	-1	-0.837	-0.908	23.592	0.029	0.029	0.000	0.000	0.000	0.000
22	A	226	PHE	0	0.014	-0.031	23.550	0.006	0.006	0.000	0.000	0.000	0.000
23	A	227	LYS	1	0.957	0.979	23.826	-0.082	-0.082	0.000	0.000	0.000	0.000
24	A	228	GLN	0	0.072	0.050	18.485	0.030	0.030	0.000	0.000	0.000	0.000
25	A	229	ALA	0	-0.009	-0.013	19.239	0.009	0.009	0.000	0.000	0.000	0.000
26	A	230	GLU	-1	-0.846	-0.936	19.251	0.163	0.163	0.000	0.000	0.000	0.000
27	A	231	GLU	-1	-0.922	-0.933	17.868	0.188	0.188	0.000	0.000	0.000	0.000
28	A	232	TYR	0	-0.026	-0.017	14.344	0.040	0.040	0.000	0.000	0.000	0.000
29	A	233	LEU	0	0.008	-0.010	14.575	0.053	0.053	0.000	0.000	0.000	0.000
30	A	234	SER	0	-0.009	-0.016	15.974	0.051	0.051	0.000	0.000	0.000	0.000
31	A	235	PHE	0	0.003	0.011	9.207	0.089	0.089	0.000	0.000	0.000	0.000
32	A	236	ALA	0	-0.013	-0.022	11.303	0.141	0.141	0.000	0.000	0.000	0.000
33	A	237	PHE	0	-0.024	-0.015	12.103	0.136	0.136	0.000	0.000	0.000	0.000
34	A	238	GLU	-1	-0.971	-0.993	14.325	0.510	0.510	0.000	0.000	0.000	0.000
35	A	239	HIS	1	0.854	0.934	9.548	-0.912	-0.912	0.000	0.000	0.000	0.000
36	A	240	CYS	0	-0.043	0.002	9.206	0.377	0.377	0.000	0.000	0.000	0.000
37	A	241	HIS	0	0.032	0.012	4.967	-0.910	-0.857	-0.001	-0.002	-0.050	0.000
38	A	242	ARG	1	0.968	0.964	10.391	-0.767	-0.767	0.000	0.000	0.000	0.000
39	A	243	SER	0	0.023	0.029	11.861	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	244	SER	0	0.026	0.023	11.451	-0.054	-0.054	0.000	0.000	0.000	0.000
41	A	245	GLN	0	0.067	0.018	13.517	0.016	0.016	0.000	0.000	0.000	0.000
42	A	246	LYS	1	0.969	0.970	15.765	-0.048	-0.048	0.000	0.000	0.000	0.000
43	A	247	ASN	0	0.060	0.027	10.115	-0.146	-0.146	0.000	0.000	0.000	0.000
44	A	248	LYS	1	0.950	0.976	13.926	-0.538	-0.538	0.000	0.000	0.000	0.000
45	A	249	ARG	1	0.889	0.955	15.541	-0.104	-0.104	0.000	0.000	0.000	0.000
46	A	250	MET	0	-0.009	-0.009	15.688	-0.018	-0.018	0.000	0.000	0.000	0.000
47	A	251	ILE	0	0.019	0.011	12.230	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	252	LEU	0	-0.007	0.001	16.770	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	253	ILE	0	-0.013	-0.007	20.056	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	254	TYR	0	-0.034	-0.039	18.444	-0.022	-0.022	0.000	0.000	0.000	0.000
51	A	255	LEU	0	-0.005	-0.008	18.859	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	256	LEU	0	-0.016	-0.006	21.206	0.001	0.001	0.000	0.000	0.000	0.000
53	A	257	PRO	0	0.023	0.013	23.940	0.000	0.000	0.000	0.000	0.000	0.000
54	A	258	VAL	0	0.026	0.016	22.385	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	259	LYS	1	0.838	0.918	22.626	-0.179	-0.179	0.000	0.000	0.000	0.000
56	A	260	MET	0	-0.010	-0.004	26.158	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	261	LEU	0	-0.027	-0.004	27.834	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	262	LEU	0	-0.066	-0.018	25.700	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	263	GLY	0	-0.032	-0.027	29.859	0.004	0.004	0.000	0.000	0.000	0.000
60	A	264	HIS	0	-0.054	-0.020	27.321	0.005	0.005	0.000	0.000	0.000	0.000
61	A	265	MET	0	0.015	0.014	29.082	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	266	PRO	0	-0.018	0.000	27.110	0.011	0.011	0.000	0.000	0.000	0.000
63	A	267	THR	0	0.063	0.034	28.679	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	268	VAL	0	0.057	0.008	29.424	0.002	0.002	0.000	0.000	0.000	0.000
65	A	269	GLU	-1	-0.861	-0.946	29.234	0.124	0.124	0.000	0.000	0.000	0.000
66	A	270	LEU	0	-0.025	-0.001	22.653	0.010	0.010	0.000	0.000	0.000	0.000
67	A	271	LEU	0	0.022	0.001	25.388	0.006	0.006	0.000	0.000	0.000	0.000
68	A	272	LYS	1	0.965	0.983	27.187	-0.102	-0.102	0.000	0.000	0.000	0.000
69	A	273	LYS	1	0.910	0.976	21.285	-0.273	-0.273	0.000	0.000	0.000	0.000
70	A	274	TYR	0	-0.026	-0.010	18.608	0.028	0.028	0.000	0.000	0.000	0.000
71	A	275	HIS	0	0.001	0.000	23.408	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	276	LEU	0	-0.025	-0.022	22.562	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	277	MET	0	0.045	0.015	26.998	0.003	0.003	0.000	0.000	0.000	0.000
74	A	278	GLN	0	0.029	0.025	28.715	0.006	0.006	0.000	0.000	0.000	0.000
75	A	279	PHE	0	0.046	0.013	25.926	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	280	ALA	0	-0.024	-0.004	30.807	0.002	0.002	0.000	0.000	0.000	0.000
77	A	281	GLU	-1	-0.878	-0.952	33.351	0.036	0.036	0.000	0.000	0.000	0.000
78	A	282	VAL	0	0.036	0.031	32.440	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	283	THR	0	0.016	-0.010	31.713	0.002	0.002	0.000	0.000	0.000	0.000
80	A	284	ARG	1	0.902	0.960	33.973	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	285	ALA	0	0.044	0.023	37.513	0.000	0.000	0.000	0.000	0.000	0.000
82	A	286	VAL	0	0.049	0.021	34.123	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	287	SER	0	-0.053	-0.022	35.684	0.002	0.002	0.000	0.000	0.000	0.000
84	A	288	GLU	-1	-0.989	-0.990	37.902	0.045	0.045	0.000	0.000	0.000	0.000
85	A	289	GLY	0	-0.016	-0.020	40.548	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	290	ASN	0	-0.003	0.006	41.585	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	291	LEU	0	0.061	0.004	41.167	0.001	0.001	0.000	0.000	0.000	0.000
88	A	292	LEU	0	0.062	0.043	42.204	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	293	LEU	0	-0.013	-0.012	40.246	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	294	LEU	0	-0.034	-0.024	35.551	0.001	0.001	0.000	0.000	0.000	0.000
91	A	295	HIS	0	-0.005	0.005	38.269	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	296	GLU	-1	-0.861	-0.932	39.912	0.009	0.009	0.000	0.000	0.000	0.000
93	A	297	ALA	0	-0.073	-0.041	36.503	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	298	LEU	0	-0.051	-0.045	33.530	0.001	0.001	0.000	0.000	0.000	0.000
95	A	299	ALA	0	0.065	0.042	35.685	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	300	LYS	1	0.901	0.962	37.379	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	301	HIS	0	-0.040	-0.026	32.482	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	302	GLU	-1	-0.866	-0.921	32.600	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	303	ALA	0	0.042	0.012	32.392	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	304	PHE	0	-0.060	-0.031	25.980	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	305	PHE	0	0.051	0.016	27.858	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	306	ILE	0	0.042	0.021	27.783	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	307	ARG	1	0.909	0.956	26.603	0.017	0.017	0.000	0.000	0.000	0.000
104	A	308	CYS	0	-0.095	-0.041	23.741	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	309	GLY	0	0.003	0.027	23.113	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	310	ILE	0	-0.022	-0.024	23.841	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	311	PHE	0	0.050	0.027	26.391	0.006	0.006	0.000	0.000	0.000	0.000
108	A	312	LEU	0	0.102	0.035	29.829	0.005	0.005	0.000	0.000	0.000	0.000
109	A	313	ILE	0	-0.035	-0.016	25.668	0.004	0.004	0.000	0.000	0.000	0.000
110	A	314	LEU	0	-0.018	-0.015	28.729	0.008	0.008	0.000	0.000	0.000	0.000
111	A	315	GLU	-1	-0.807	-0.902	31.020	0.003	0.003	0.000	0.000	0.000	0.000
112	A	316	LYS	1	0.896	0.952	30.179	0.008	0.008	0.000	0.000	0.000	0.000
113	A	317	LEU	0	-0.007	-0.008	30.871	0.005	0.005	0.000	0.000	0.000	0.000
114	A	318	LYS	1	0.954	1.001	34.324	0.002	0.002	0.000	0.000	0.000	0.000
115	A	319	ILE	0	0.037	0.038	35.316	0.001	0.001	0.000	0.000	0.000	0.000
116	A	320	ILE	0	0.008	0.001	33.309	0.001	0.001	0.000	0.000	0.000	0.000
117	A	321	THR	0	-0.004	-0.011	37.348	0.004	0.004	0.000	0.000	0.000	0.000
118	A	322	TYR	0	0.062	0.028	39.385	0.001	0.001	0.000	0.000	0.000	0.000
119	A	323	ARG	1	0.860	0.935	39.206	-0.050	-0.050	0.000	0.000	0.000	0.000
120	A	324	ASN	0	-0.074	-0.066	37.351	0.002	0.002	0.000	0.000	0.000	0.000
121	A	325	LEU	0	0.009	0.021	41.687	0.001	0.001	0.000	0.000	0.000	0.000
122	A	326	PHE	0	0.039	0.005	44.797	0.000	0.000	0.000	0.000	0.000	0.000
123	A	327	LYS	1	0.949	0.986	41.493	-0.055	-0.055	0.000	0.000	0.000	0.000
124	A	328	LYS	1	0.924	0.959	43.722	-0.046	-0.046	0.000	0.000	0.000	0.000
125	A	329	VAL	0	0.043	0.034	47.287	0.000	0.000	0.000	0.000	0.000	0.000
126	A	330	TYR	0	-0.008	-0.007	47.942	0.001	0.001	0.000	0.000	0.000	0.000
127	A	331	LEU	0	-0.082	-0.050	45.700	0.001	0.001	0.000	0.000	0.000	0.000
128	A	332	LEU	0	-0.030	-0.017	50.167	0.001	0.001	0.000	0.000	0.000	0.000
129	A	333	LEU	0	0.003	0.011	52.820	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	334	LYS	1	0.875	0.956	52.622	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	335	THR	0	0.065	0.033	54.515	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	336	HIS	0	-0.012	-0.023	51.853	0.002	0.002	0.000	0.000	0.000	0.000
133	A	337	GLN	0	-0.022	-0.005	54.391	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	338	LEU	0	0.005	0.011	51.513	0.000	0.000	0.000	0.000	0.000	0.000
135	A	339	SER	0	0.007	0.011	55.587	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	340	LEU	0	0.075	0.016	53.370	0.001	0.001	0.000	0.000	0.000	0.000
137	A	341	ASP	-1	-0.875	-0.946	54.816	0.013	0.013	0.000	0.000	0.000	0.000
138	A	342	ALA	0	-0.013	0.006	55.042	0.000	0.000	0.000	0.000	0.000	0.000
139	A	343	PHE	0	-0.040	-0.030	49.534	0.001	0.001	0.000	0.000	0.000	0.000
140	A	344	LEU	0	0.021	0.027	51.561	0.000	0.000	0.000	0.000	0.000	0.000
141	A	345	VAL	0	0.003	0.008	53.590	0.000	0.000	0.000	0.000	0.000	0.000
142	A	346	ALA	0	-0.034	-0.022	49.680	0.000	0.000	0.000	0.000	0.000	0.000
143	A	347	LEU	0	0.007	-0.010	47.215	0.001	0.001	0.000	0.000	0.000	0.000
144	A	348	LYS	1	1.008	1.014	50.146	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	349	PHE	0	-0.044	-0.008	49.866	0.000	0.000	0.000	0.000	0.000	0.000
146	A	350	MET	0	-0.112	-0.040	46.347	0.002	0.002	0.000	0.000	0.000	0.000
147	A	351	GLN	0	-0.030	-0.021	47.837	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	352	VAL	0	-0.015	-0.004	46.737	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	353	GLU	-1	-0.945	-0.977	49.184	0.000	0.000	0.000	0.000	0.000	0.000
150	A	354	ASP	-1	-0.924	-0.961	51.373	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	355	VAL	0	-0.068	-0.008	51.051	0.001	0.001	0.000	0.000	0.000	0.000
152	A	356	ASP	-1	-0.818	-0.936	52.933	0.003	0.003	0.000	0.000	0.000	0.000
153	A	357	ILE	0	-0.048	-0.053	53.928	0.001	0.001	0.000	0.000	0.000	0.000
154	A	358	ASP	-1	-0.855	-0.927	54.314	0.004	0.004	0.000	0.000	0.000	0.000
155	A	359	GLU	-1	-0.886	-0.930	48.611	0.003	0.003	0.000	0.000	0.000	0.000
156	A	360	VAL	0	-0.044	-0.028	49.562	0.001	0.001	0.000	0.000	0.000	0.000
157	A	361	GLN	0	-0.021	-0.019	49.839	0.001	0.001	0.000	0.000	0.000	0.000
158	A	362	CYS	0	0.025	0.024	47.560	0.001	0.001	0.000	0.000	0.000	0.000
159	A	363	ILE	0	0.015	0.024	44.481	0.001	0.001	0.000	0.000	0.000	0.000
160	A	364	LEU	0	-0.029	-0.033	45.162	0.002	0.002	0.000	0.000	0.000	0.000
161	A	365	ALA	0	0.003	0.009	46.295	0.002	0.002	0.000	0.000	0.000	0.000
162	A	366	ASN	0	-0.031	-0.031	42.126	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	367	LEU	0	-0.028	-0.016	40.865	0.002	0.002	0.000	0.000	0.000	0.000
164	A	368	ILE	0	-0.063	-0.032	42.032	0.003	0.003	0.000	0.000	0.000	0.000
165	A	369	TYR	0	-0.039	-0.007	40.039	0.002	0.002	0.000	0.000	0.000	0.000
166	A	370	MET	0	-0.040	-0.020	37.723	0.000	0.000	0.000	0.000	0.000	0.000
167	A	371	GLY	0	0.041	0.035	37.864	0.003	0.003	0.000	0.000	0.000	0.000
168	A	372	HIS	0	-0.044	-0.034	35.744	0.003	0.003	0.000	0.000	0.000	0.000
169	A	373	VAL	0	-0.023	-0.016	40.266	0.003	0.003	0.000	0.000	0.000	0.000
170	A	374	LYS	1	0.900	0.959	42.786	-0.044	-0.044	0.000	0.000	0.000	0.000
171	A	375	GLY	0	0.008	-0.021	45.706	0.001	0.001	0.000	0.000	0.000	0.000
172	A	376	TYR	0	0.012	0.019	48.779	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	377	ILE	0	0.070	0.034	51.159	0.001	0.001	0.000	0.000	0.000	0.000
174	A	378	SER	0	-0.045	-0.012	53.907	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	379	HIS	0	0.106	0.020	55.237	0.001	0.001	0.000	0.000	0.000	0.000
176	A	380	GLN	0	-0.020	0.011	59.408	0.000	0.000	0.000	0.000	0.000	0.000
177	A	381	HIS	0	0.007	0.001	61.263	0.000	0.000	0.000	0.000	0.000	0.000
178	A	382	GLN	0	0.032	0.027	58.780	0.001	0.001	0.000	0.000	0.000	0.000
179	A	383	LYS	1	0.897	0.955	57.196	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	384	LEU	0	0.015	0.016	49.197	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	385	VAL	0	-0.039	-0.015	53.665	0.002	0.002	0.000	0.000	0.000	0.000
182	A	386	VAL	0	-0.001	0.001	49.184	0.000	0.000	0.000	0.000	0.000	0.000
183	A	387	SER	0	-0.034	-0.033	47.767	0.000	0.000	0.000	0.000	0.000	0.000
184	A	388	LYS	1	0.958	0.964	49.969	-0.028	-0.028	0.000	0.000	0.000	0.000
185	A	389	GLN	0	0.030	0.022	46.862	0.003	0.003	0.000	0.000	0.000	0.000
186	A	390	ASN	0	-0.029	-0.024	43.563	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	391	PRO	0	0.051	0.023	44.323	0.001	0.001	0.000	0.000	0.000	0.000
188	A	392	PHE	0	0.052	0.037	42.179	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	393	PRO	0	0.008	0.018	38.371	0.005	0.005	0.000	0.000	0.000	0.000
190	A	394	PRO	0	0.014	0.004	35.241	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	395	LEU	0	0.086	0.048	33.567	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	396	SER	0	-0.036	-0.005	29.960	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	397	THR	0	-0.046	-0.055	31.015	0.002	0.002	0.000	0.000	0.000	0.000
194	A	398	VAL	0	-0.002	0.019	33.694	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	399	CYS	0	-0.003	0.016	29.511	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:205:SER)