FMO DATABASE

FMODB ID: 6NL7Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2255820.961832
FMO2-HF: Nuclear repulsion	2175706.605656
FMO2-HF: Total energy	-80114.356176
FMO2-MP2: Total energy	-80345.768806

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.
-27.705	-21.626	8.891	-6.168	-8.802	0.017

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 : 0.074 / 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	0.026	0.012	2.158	-9.695	-7.109	3.918	-2.996	-3.508	0.032
4	A	208	GLN	0	0.045	0.022	2.317	-10.928	-8.201	4.964	-3.004	-4.687	-0.016
5	A	209	ARG	1	0.995	1.002	3.684	-3.861	-3.149	0.010	-0.167	-0.555	0.001
6	A	210	VAL	0	-0.004	0.006	5.772	-0.126	-0.126	0.000	0.000	0.000	0.000
7	A	211	THR	0	-0.011	-0.016	6.578	-0.294	-0.294	0.000	0.000	0.000	0.000
8	A	212	TYR	0	0.015	0.001	7.680	-0.029	-0.029	0.000	0.000	0.000	0.000
9	A	213	LYS	1	0.916	0.973	9.547	-0.345	-0.345	0.000	0.000	0.000	0.000
10	A	214	TYR	0	0.014	0.017	11.284	-0.031	-0.031	0.000	0.000	0.000	0.000
11	A	215	TYR	0	0.013	-0.005	11.750	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	216	VAL	0	-0.026	-0.003	13.046	-0.009	-0.009	0.000	0.000	0.000	0.000
13	A	217	GLY	0	0.043	0.020	15.406	0.013	0.013	0.000	0.000	0.000	0.000
14	A	218	ARG	1	0.883	0.947	16.150	0.014	0.014	0.000	0.000	0.000	0.000
15	A	219	LYS	1	0.943	0.969	16.891	0.141	0.141	0.000	0.000	0.000	0.000
16	A	220	ALA	0	0.083	0.047	19.633	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	221	MET	0	-0.040	-0.004	21.364	0.008	0.008	0.000	0.000	0.000	0.000
18	A	222	PHE	0	-0.098	-0.061	22.459	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	223	ASP	-1	-0.914	-0.934	24.343	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	224	SER	0	-0.079	-0.038	26.023	0.004	0.004	0.000	0.000	0.000	0.000
21	A	225	ASP	-1	-0.795	-0.889	23.822	0.100	0.100	0.000	0.000	0.000	0.000
22	A	226	PHE	0	0.019	-0.024	23.666	0.014	0.014	0.000	0.000	0.000	0.000
23	A	227	LYS	1	0.929	0.956	23.956	-0.146	-0.146	0.000	0.000	0.000	0.000
24	A	228	GLN	0	0.045	0.040	18.837	0.035	0.035	0.000	0.000	0.000	0.000
25	A	229	ALA	0	-0.014	-0.011	19.377	0.023	0.023	0.000	0.000	0.000	0.000
26	A	230	GLU	-1	-0.781	-0.878	19.385	0.234	0.234	0.000	0.000	0.000	0.000
27	A	231	GLU	-1	-0.892	-0.917	18.027	0.292	0.292	0.000	0.000	0.000	0.000
28	A	232	TYR	0	-0.052	-0.043	15.026	0.070	0.070	0.000	0.000	0.000	0.000
29	A	233	LEU	0	0.026	0.005	14.721	0.077	0.077	0.000	0.000	0.000	0.000
30	A	234	SER	0	-0.003	-0.024	16.155	0.047	0.047	0.000	0.000	0.000	0.000
31	A	235	PHE	0	0.001	0.015	9.335	0.101	0.101	0.000	0.000	0.000	0.000
32	A	236	ALA	0	0.014	-0.011	11.463	0.162	0.162	0.000	0.000	0.000	0.000
33	A	237	PHE	0	-0.001	-0.005	12.007	0.137	0.137	0.000	0.000	0.000	0.000
34	A	238	GLU	-1	-0.936	-0.973	14.241	0.641	0.641	0.000	0.000	0.000	0.000
35	A	239	HIS	1	0.828	0.920	9.648	-1.027	-1.027	0.000	0.000	0.000	0.000
36	A	240	CYS	0	-0.023	0.015	9.143	0.376	0.376	0.000	0.000	0.000	0.000
37	A	241	HIS	0	0.028	0.012	5.028	-0.829	-0.775	-0.001	-0.001	-0.052	0.000
38	A	242	ARG	1	0.967	0.959	10.337	-0.805	-0.805	0.000	0.000	0.000	0.000
39	A	243	SER	0	0.043	0.037	11.755	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	244	SER	0	0.016	0.016	11.329	-0.046	-0.046	0.000	0.000	0.000	0.000
41	A	245	GLN	0	0.087	0.020	13.391	0.038	0.038	0.000	0.000	0.000	0.000
42	A	246	LYS	1	0.995	0.987	15.586	-0.062	-0.062	0.000	0.000	0.000	0.000
43	A	247	ASN	0	0.040	0.017	10.203	-0.145	-0.145	0.000	0.000	0.000	0.000
44	A	248	LYS	1	0.891	0.943	13.685	-0.744	-0.744	0.000	0.000	0.000	0.000
45	A	249	ARG	1	0.862	0.929	15.440	-0.139	-0.139	0.000	0.000	0.000	0.000
46	A	250	MET	0	-0.006	-0.005	15.947	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	251	ILE	0	-0.001	0.000	12.202	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	252	LEU	0	-0.008	0.003	16.847	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	253	ILE	0	-0.004	-0.004	19.957	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	254	TYR	0	-0.002	-0.026	18.968	-0.027	-0.027	0.000	0.000	0.000	0.000
51	A	255	LEU	0	-0.006	-0.010	18.767	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	256	LEU	0	-0.020	-0.005	21.383	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	257	PRO	0	0.033	0.016	24.180	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	258	VAL	0	0.016	0.013	22.514	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	259	LYS	1	0.826	0.901	22.710	-0.247	-0.247	0.000	0.000	0.000	0.000
56	A	260	MET	0	0.009	0.005	26.337	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	261	LEU	0	-0.020	-0.002	28.086	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	262	LEU	0	-0.066	-0.023	25.951	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	263	GLY	0	-0.022	-0.017	30.032	0.003	0.003	0.000	0.000	0.000	0.000
60	A	264	HIS	0	-0.076	-0.027	27.426	0.001	0.001	0.000	0.000	0.000	0.000
61	A	265	MET	0	0.012	0.009	29.137	0.001	0.001	0.000	0.000	0.000	0.000
62	A	266	PRO	0	-0.010	0.005	27.039	0.012	0.012	0.000	0.000	0.000	0.000
63	A	267	THR	0	0.061	0.024	28.598	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	268	VAL	0	0.058	0.010	29.331	0.004	0.004	0.000	0.000	0.000	0.000
65	A	269	GLU	-1	-0.789	-0.901	28.992	0.136	0.136	0.000	0.000	0.000	0.000
66	A	270	LEU	0	-0.021	0.000	22.536	0.010	0.010	0.000	0.000	0.000	0.000
67	A	271	LEU	0	0.027	0.006	25.296	0.008	0.008	0.000	0.000	0.000	0.000
68	A	272	LYS	1	0.885	0.938	27.090	-0.124	-0.124	0.000	0.000	0.000	0.000
69	A	273	LYS	1	0.908	0.978	21.044	-0.311	-0.311	0.000	0.000	0.000	0.000
70	A	274	TYR	0	-0.045	-0.024	18.491	0.026	0.026	0.000	0.000	0.000	0.000
71	A	275	HIS	0	0.016	0.013	23.314	-0.020	-0.020	0.000	0.000	0.000	0.000
72	A	276	LEU	0	-0.019	-0.003	22.498	-0.012	-0.012	0.000	0.000	0.000	0.000
73	A	277	MET	0	0.051	0.017	26.891	0.004	0.004	0.000	0.000	0.000	0.000
74	A	278	GLN	0	0.035	0.030	28.869	0.006	0.006	0.000	0.000	0.000	0.000
75	A	279	PHE	0	0.047	0.009	25.652	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	280	ALA	0	-0.018	0.005	30.695	0.003	0.003	0.000	0.000	0.000	0.000
77	A	281	GLU	-1	-0.815	-0.895	33.244	0.052	0.052	0.000	0.000	0.000	0.000
78	A	282	VAL	0	0.048	0.031	32.526	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	283	THR	0	0.010	-0.016	31.682	0.003	0.003	0.000	0.000	0.000	0.000
80	A	284	ARG	1	0.859	0.932	33.932	-0.062	-0.062	0.000	0.000	0.000	0.000
81	A	285	ALA	0	0.035	0.022	37.407	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	286	VAL	0	0.056	0.020	34.350	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	287	SER	0	-0.064	-0.043	35.853	0.002	0.002	0.000	0.000	0.000	0.000
84	A	288	GLU	-1	-0.916	-0.930	37.949	0.062	0.062	0.000	0.000	0.000	0.000
85	A	289	GLY	0	-0.014	-0.017	40.691	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	290	ASN	0	-0.031	-0.027	41.736	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	291	LEU	0	0.062	0.007	41.365	0.001	0.001	0.000	0.000	0.000	0.000
88	A	292	LEU	0	0.065	0.037	42.372	0.000	0.000	0.000	0.000	0.000	0.000
89	A	293	LEU	0	-0.010	-0.007	40.253	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	294	LEU	0	-0.042	-0.027	35.673	0.001	0.001	0.000	0.000	0.000	0.000
91	A	295	HIS	0	-0.027	-0.015	38.434	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	296	GLU	-1	-0.821	-0.901	40.071	0.024	0.024	0.000	0.000	0.000	0.000
93	A	297	ALA	0	-0.092	-0.051	36.541	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	298	LEU	0	-0.047	-0.042	33.787	0.002	0.002	0.000	0.000	0.000	0.000
95	A	299	ALA	0	0.070	0.042	35.838	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	300	LYS	1	0.833	0.906	37.558	-0.044	-0.044	0.000	0.000	0.000	0.000
97	A	301	HIS	0	-0.040	-0.024	32.553	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	302	GLU	-1	-0.876	-0.925	32.747	0.005	0.005	0.000	0.000	0.000	0.000
99	A	303	ALA	0	0.045	0.011	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	304	PHE	0	-0.064	-0.034	26.053	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	305	PHE	0	0.051	0.017	27.999	0.002	0.002	0.000	0.000	0.000	0.000
102	A	306	ILE	0	0.036	0.019	27.925	0.000	0.000	0.000	0.000	0.000	0.000
103	A	307	ARG	1	0.919	0.962	26.710	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	308	CYS	0	-0.091	-0.038	23.878	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	309	GLY	0	0.003	0.025	23.252	0.003	0.003	0.000	0.000	0.000	0.000
106	A	310	ILE	0	-0.035	-0.030	23.991	0.002	0.002	0.000	0.000	0.000	0.000
107	A	311	PHE	0	0.046	0.025	26.538	0.007	0.007	0.000	0.000	0.000	0.000
108	A	312	LEU	0	0.096	0.035	29.961	0.004	0.004	0.000	0.000	0.000	0.000
109	A	313	ILE	0	-0.030	-0.022	25.786	0.004	0.004	0.000	0.000	0.000	0.000
110	A	314	LEU	0	-0.016	-0.013	29.014	0.008	0.008	0.000	0.000	0.000	0.000
111	A	315	GLU	-1	-0.761	-0.850	31.180	0.028	0.028	0.000	0.000	0.000	0.000
112	A	316	LYS	1	0.893	0.952	29.780	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	317	LEU	0	-0.018	-0.013	30.973	0.005	0.005	0.000	0.000	0.000	0.000
114	A	318	LYS	1	0.898	0.946	34.492	-0.023	-0.023	0.000	0.000	0.000	0.000
115	A	319	ILE	0	0.040	0.037	35.387	0.000	0.000	0.000	0.000	0.000	0.000
116	A	320	ILE	0	0.012	0.004	33.538	0.000	0.000	0.000	0.000	0.000	0.000
117	A	321	THR	0	-0.016	-0.016	37.525	0.003	0.003	0.000	0.000	0.000	0.000
118	A	322	TYR	0	0.074	0.032	39.558	0.000	0.000	0.000	0.000	0.000	0.000
119	A	323	ARG	1	0.845	0.919	38.777	-0.078	-0.078	0.000	0.000	0.000	0.000
120	A	324	ASN	0	-0.068	-0.058	37.528	0.001	0.001	0.000	0.000	0.000	0.000
121	A	325	LEU	0	0.013	0.020	41.864	0.001	0.001	0.000	0.000	0.000	0.000
122	A	326	PHE	0	0.034	0.002	44.973	0.000	0.000	0.000	0.000	0.000	0.000
123	A	327	LYS	1	0.947	0.986	41.907	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	328	LYS	1	0.916	0.961	43.552	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	329	VAL	0	0.044	0.033	47.467	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	330	TYR	0	-0.015	-0.019	47.906	0.000	0.000	0.000	0.000	0.000	0.000
127	A	331	LEU	0	-0.052	-0.032	45.797	0.000	0.000	0.000	0.000	0.000	0.000
128	A	332	LEU	0	-0.030	-0.009	50.339	0.000	0.000	0.000	0.000	0.000	0.000
129	A	333	LEU	0	0.002	0.009	52.950	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	334	LYS	1	0.841	0.928	52.685	-0.053	-0.053	0.000	0.000	0.000	0.000
131	A	335	THR	0	0.075	0.038	54.675	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	336	HIS	0	0.003	-0.012	51.790	0.003	0.003	0.000	0.000	0.000	0.000
133	A	337	GLN	0	-0.021	-0.004	54.542	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	338	LEU	0	-0.001	0.010	51.663	0.000	0.000	0.000	0.000	0.000	0.000
135	A	339	SER	0	0.044	0.021	55.724	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	340	LEU	0	0.042	0.020	53.595	0.001	0.001	0.000	0.000	0.000	0.000
137	A	341	ASP	-1	-0.848	-0.941	54.982	0.025	0.025	0.000	0.000	0.000	0.000
138	A	342	ALA	0	-0.024	-0.001	55.260	0.000	0.000	0.000	0.000	0.000	0.000
139	A	343	PHE	0	-0.033	-0.027	49.557	0.002	0.002	0.000	0.000	0.000	0.000
140	A	344	LEU	0	0.011	0.025	51.731	0.000	0.000	0.000	0.000	0.000	0.000
141	A	345	VAL	0	0.001	0.004	53.758	0.000	0.000	0.000	0.000	0.000	0.000
142	A	346	ALA	0	-0.030	-0.017	49.886	0.000	0.000	0.000	0.000	0.000	0.000
143	A	347	LEU	0	0.005	-0.008	47.207	0.001	0.001	0.000	0.000	0.000	0.000
144	A	348	LYS	1	0.998	1.012	50.315	-0.023	-0.023	0.000	0.000	0.000	0.000
145	A	349	PHE	0	-0.036	-0.008	49.716	0.000	0.000	0.000	0.000	0.000	0.000
146	A	350	MET	0	-0.110	-0.032	46.411	0.002	0.002	0.000	0.000	0.000	0.000
147	A	351	GLN	0	-0.044	-0.027	48.003	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	352	VAL	0	-0.011	-0.002	46.859	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	353	GLU	-1	-0.934	-0.972	49.345	0.013	0.013	0.000	0.000	0.000	0.000
150	A	354	ASP	-1	-0.926	-0.961	51.526	0.010	0.010	0.000	0.000	0.000	0.000
151	A	355	VAL	0	-0.079	-0.014	51.092	0.000	0.000	0.000	0.000	0.000	0.000
152	A	356	ASP	-1	-0.815	-0.933	53.091	0.016	0.016	0.000	0.000	0.000	0.000
153	A	357	ILE	0	-0.057	-0.055	54.086	0.002	0.002	0.000	0.000	0.000	0.000
154	A	358	ASP	-1	-0.856	-0.923	54.471	0.017	0.017	0.000	0.000	0.000	0.000
155	A	359	GLU	-1	-0.881	-0.939	48.895	0.020	0.020	0.000	0.000	0.000	0.000
156	A	360	VAL	0	-0.041	-0.024	49.718	0.002	0.002	0.000	0.000	0.000	0.000
157	A	361	GLN	0	-0.032	-0.022	49.998	0.002	0.002	0.000	0.000	0.000	0.000
158	A	362	CYS	0	0.004	0.017	48.004	0.002	0.002	0.000	0.000	0.000	0.000
159	A	363	ILE	0	0.019	0.016	44.570	0.002	0.002	0.000	0.000	0.000	0.000
160	A	364	LEU	0	-0.028	-0.031	45.319	0.003	0.003	0.000	0.000	0.000	0.000
161	A	365	ALA	0	-0.002	0.007	46.412	0.002	0.002	0.000	0.000	0.000	0.000
162	A	366	ASN	0	-0.022	-0.021	42.297	0.001	0.001	0.000	0.000	0.000	0.000
163	A	367	LEU	0	-0.024	-0.011	40.937	0.003	0.003	0.000	0.000	0.000	0.000
164	A	368	ILE	0	-0.069	-0.037	42.160	0.004	0.004	0.000	0.000	0.000	0.000
165	A	369	TYR	0	-0.036	-0.005	39.978	0.002	0.002	0.000	0.000	0.000	0.000
166	A	370	MET	0	-0.025	-0.011	37.889	0.002	0.002	0.000	0.000	0.000	0.000
167	A	371	GLY	0	0.038	0.034	37.999	0.005	0.005	0.000	0.000	0.000	0.000
168	A	372	HIS	0	-0.053	-0.039	35.966	0.002	0.002	0.000	0.000	0.000	0.000
169	A	373	VAL	0	-0.031	-0.020	40.403	0.003	0.003	0.000	0.000	0.000	0.000
170	A	374	LYS	1	0.860	0.933	42.713	-0.067	-0.067	0.000	0.000	0.000	0.000
171	A	375	GLY	0	0.008	-0.021	45.860	0.001	0.001	0.000	0.000	0.000	0.000
172	A	376	TYR	0	0.014	0.019	48.922	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	377	ILE	0	0.060	0.030	51.093	0.001	0.001	0.000	0.000	0.000	0.000
174	A	378	SER	0	-0.034	-0.005	54.036	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	379	HIS	0	0.098	0.022	55.268	0.000	0.000	0.000	0.000	0.000	0.000
176	A	380	GLN	0	-0.014	0.012	59.529	0.000	0.000	0.000	0.000	0.000	0.000
177	A	381	HIS	0	0.024	0.008	61.442	0.000	0.000	0.000	0.000	0.000	0.000
178	A	382	GLN	0	0.073	0.047	58.870	0.002	0.002	0.000	0.000	0.000	0.000
179	A	383	LYS	1	0.832	0.911	57.338	-0.027	-0.027	0.000	0.000	0.000	0.000
180	A	384	LEU	0	0.018	0.013	49.310	0.000	0.000	0.000	0.000	0.000	0.000
181	A	385	VAL	0	-0.032	-0.012	53.816	0.002	0.002	0.000	0.000	0.000	0.000
182	A	386	VAL	0	0.019	0.010	49.336	0.001	0.001	0.000	0.000	0.000	0.000
183	A	387	SER	0	0.009	-0.019	48.007	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	388	LYS	1	0.914	0.953	50.136	-0.042	-0.042	0.000	0.000	0.000	0.000
185	A	389	GLN	0	0.030	0.024	47.142	0.003	0.003	0.000	0.000	0.000	0.000
186	A	390	ASN	0	-0.018	-0.020	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	391	PRO	0	0.062	0.031	44.493	0.002	0.002	0.000	0.000	0.000	0.000
188	A	392	PHE	0	0.055	0.040	42.400	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	393	PRO	0	0.011	0.020	38.573	0.005	0.005	0.000	0.000	0.000	0.000
190	A	394	PRO	0	0.019	0.014	35.356	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	395	LEU	0	0.078	0.038	33.781	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	396	SER	0	-0.023	-0.004	30.308	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	397	THR	0	-0.066	-0.059	31.183	0.003	0.003	0.000	0.000	0.000	0.000
194	A	398	VAL	0	-0.022	0.008	33.864	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	399	CYS	0	-0.005	0.017	29.649	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)