FMO DATABASE

FMODB ID: Z6RLN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2261804.735138
FMO2-HF: Nuclear repulsion	2181690.192095
FMO2-HF: Total energy	-80114.543044
FMO2-MP2: Total energy	-80345.976818

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.
-31.269	-22.217	5.023	-6.162	-7.912	0.007

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 : 0.080 / q_NPA : 0.036

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	0.042	0.029	2.654	-6.703	-3.461	0.567	-1.761	-2.048	0.016
4	A	208	GLN	0	0.052	0.034	2.429	-10.664	-7.538	4.213	-3.048	-4.291	-0.024
5	A	209	ARG	1	0.971	0.987	2.940	-11.323	-8.639	0.243	-1.353	-1.573	0.015
6	A	210	VAL	0	0.002	0.006	5.739	-0.165	-0.165	0.000	0.000	0.000	0.000
7	A	211	THR	0	-0.013	-0.016	7.034	-0.207	-0.207	0.000	0.000	0.000	0.000
8	A	212	TYR	0	0.027	0.000	7.831	0.008	0.008	0.000	0.000	0.000	0.000
9	A	213	LYS	1	0.842	0.940	9.636	-0.528	-0.528	0.000	0.000	0.000	0.000
10	A	214	TYR	0	0.004	0.004	11.653	-0.042	-0.042	0.000	0.000	0.000	0.000
11	A	215	TYR	0	0.006	-0.006	12.198	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	216	VAL	0	-0.031	-0.013	12.921	-0.008	-0.008	0.000	0.000	0.000	0.000
13	A	217	GLY	0	0.039	0.022	15.410	0.009	0.009	0.000	0.000	0.000	0.000
14	A	218	ARG	1	0.859	0.930	16.226	0.025	0.025	0.000	0.000	0.000	0.000
15	A	219	LYS	1	0.938	0.969	17.185	0.096	0.096	0.000	0.000	0.000	0.000
16	A	220	ALA	0	0.056	0.039	19.625	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	221	MET	0	-0.030	-0.002	21.423	0.005	0.005	0.000	0.000	0.000	0.000
18	A	222	PHE	0	-0.073	-0.045	22.777	-0.005	-0.005	0.000	0.000	0.000	0.000
19	A	223	ASP	-1	-0.917	-0.955	24.186	0.036	0.036	0.000	0.000	0.000	0.000
20	A	224	SER	0	-0.034	-0.006	25.717	0.000	0.000	0.000	0.000	0.000	0.000
21	A	225	ASP	-1	-0.767	-0.860	23.616	0.164	0.164	0.000	0.000	0.000	0.000
22	A	226	PHE	0	0.006	-0.039	23.495	0.017	0.017	0.000	0.000	0.000	0.000
23	A	227	LYS	1	0.888	0.949	24.193	-0.185	-0.185	0.000	0.000	0.000	0.000
24	A	228	GLN	0	0.038	0.028	18.791	0.053	0.053	0.000	0.000	0.000	0.000
25	A	229	ALA	0	-0.008	-0.005	19.032	0.030	0.030	0.000	0.000	0.000	0.000
26	A	230	GLU	-1	-0.761	-0.867	19.501	0.274	0.274	0.000	0.000	0.000	0.000
27	A	231	GLU	-1	-0.884	-0.914	17.732	0.405	0.405	0.000	0.000	0.000	0.000
28	A	232	TYR	0	-0.008	-0.031	14.923	0.091	0.091	0.000	0.000	0.000	0.000
29	A	233	LEU	0	0.031	0.008	14.710	0.065	0.065	0.000	0.000	0.000	0.000
30	A	234	SER	0	-0.003	-0.022	16.723	0.015	0.015	0.000	0.000	0.000	0.000
31	A	235	PHE	0	0.015	0.014	9.146	0.091	0.091	0.000	0.000	0.000	0.000
32	A	236	ALA	0	0.023	-0.003	11.764	0.154	0.154	0.000	0.000	0.000	0.000
33	A	237	PHE	0	-0.004	-0.001	12.336	0.089	0.089	0.000	0.000	0.000	0.000
34	A	238	GLU	-1	-0.898	-0.939	14.429	0.730	0.730	0.000	0.000	0.000	0.000
35	A	239	HIS	1	0.799	0.887	9.453	-1.107	-1.107	0.000	0.000	0.000	0.000
36	A	240	CYS	0	-0.011	0.015	9.023	0.332	0.332	0.000	0.000	0.000	0.000
37	A	241	HIS	0	0.035	0.021	5.238	-0.353	-0.353	0.000	0.000	0.000	0.000
38	A	242	ARG	1	0.972	0.966	10.277	-0.779	-0.779	0.000	0.000	0.000	0.000
39	A	243	SER	0	0.064	0.042	12.378	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	244	SER	0	0.021	0.023	11.564	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	245	GLN	0	0.046	0.005	13.536	0.024	0.024	0.000	0.000	0.000	0.000
42	A	246	LYS	1	1.014	0.996	16.012	0.029	0.029	0.000	0.000	0.000	0.000
43	A	247	ASN	0	0.046	0.025	10.274	-0.089	-0.089	0.000	0.000	0.000	0.000
44	A	248	LYS	1	0.866	0.927	13.188	-0.720	-0.720	0.000	0.000	0.000	0.000
45	A	249	ARG	1	0.883	0.935	15.638	-0.090	-0.090	0.000	0.000	0.000	0.000
46	A	250	MET	0	-0.017	-0.014	16.126	-0.015	-0.015	0.000	0.000	0.000	0.000
47	A	251	ILE	0	-0.011	0.000	12.242	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	252	LEU	0	-0.012	-0.006	16.878	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	253	ILE	0	-0.019	-0.009	20.065	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	254	TYR	0	0.025	-0.013	19.469	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	255	LEU	0	-0.018	-0.009	19.007	0.001	0.001	0.000	0.000	0.000	0.000
52	A	256	LEU	0	-0.005	-0.004	21.623	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	257	PRO	0	0.018	0.015	24.269	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	258	VAL	0	0.018	0.012	22.679	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	259	LYS	1	0.802	0.890	22.066	-0.286	-0.286	0.000	0.000	0.000	0.000
56	A	260	MET	0	0.012	0.001	26.495	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	261	LEU	0	-0.006	0.000	28.298	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	262	LEU	0	-0.037	-0.007	26.036	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	263	GLY	0	-0.002	-0.017	30.117	0.003	0.003	0.000	0.000	0.000	0.000
60	A	264	HIS	0	-0.090	-0.033	26.758	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	265	MET	0	-0.002	0.009	28.879	0.002	0.002	0.000	0.000	0.000	0.000
62	A	266	PRO	0	-0.017	0.002	27.321	0.011	0.011	0.000	0.000	0.000	0.000
63	A	267	THR	0	0.052	0.021	28.893	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	268	VAL	0	0.049	0.009	29.373	0.003	0.003	0.000	0.000	0.000	0.000
65	A	269	GLU	-1	-0.784	-0.899	29.128	0.126	0.126	0.000	0.000	0.000	0.000
66	A	270	LEU	0	-0.025	0.000	22.586	0.008	0.008	0.000	0.000	0.000	0.000
67	A	271	LEU	0	0.007	0.000	25.333	0.004	0.004	0.000	0.000	0.000	0.000
68	A	272	LYS	1	0.901	0.942	27.552	-0.118	-0.118	0.000	0.000	0.000	0.000
69	A	273	LYS	1	0.904	0.969	20.751	-0.298	-0.298	0.000	0.000	0.000	0.000
70	A	274	TYR	0	-0.021	-0.014	18.461	0.018	0.018	0.000	0.000	0.000	0.000
71	A	275	HIS	0	0.026	0.018	23.397	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	276	LEU	0	-0.031	-0.005	22.653	-0.013	-0.013	0.000	0.000	0.000	0.000
73	A	277	MET	0	0.046	0.010	27.082	0.006	0.006	0.000	0.000	0.000	0.000
74	A	278	GLN	0	0.048	0.043	29.339	0.009	0.009	0.000	0.000	0.000	0.000
75	A	279	PHE	0	0.047	0.008	25.796	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	280	ALA	0	-0.017	0.003	30.852	0.005	0.005	0.000	0.000	0.000	0.000
77	A	281	GLU	-1	-0.805	-0.890	33.321	0.047	0.047	0.000	0.000	0.000	0.000
78	A	282	VAL	0	0.045	0.028	32.587	0.000	0.000	0.000	0.000	0.000	0.000
79	A	283	THR	0	0.014	-0.015	31.828	0.005	0.005	0.000	0.000	0.000	0.000
80	A	284	ARG	1	0.859	0.929	34.040	-0.060	-0.060	0.000	0.000	0.000	0.000
81	A	285	ALA	0	0.040	0.022	37.601	0.000	0.000	0.000	0.000	0.000	0.000
82	A	286	VAL	0	0.055	0.023	34.592	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	287	SER	0	-0.036	-0.019	36.183	0.003	0.003	0.000	0.000	0.000	0.000
84	A	288	GLU	-1	-0.869	-0.924	38.445	0.063	0.063	0.000	0.000	0.000	0.000
85	A	289	GLY	0	-0.033	-0.018	40.881	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	290	ASN	0	-0.004	-0.013	41.968	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	291	LEU	0	0.049	-0.005	41.549	0.000	0.000	0.000	0.000	0.000	0.000
88	A	292	LEU	0	0.069	0.047	42.636	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	293	LEU	0	-0.016	-0.014	40.350	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	294	LEU	0	-0.040	-0.035	35.967	0.001	0.001	0.000	0.000	0.000	0.000
91	A	295	HIS	0	-0.017	-0.005	38.630	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	296	GLU	-1	-0.803	-0.894	40.100	0.022	0.022	0.000	0.000	0.000	0.000
93	A	297	ALA	0	-0.096	-0.043	36.492	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	298	LEU	0	-0.052	-0.040	33.930	0.000	0.000	0.000	0.000	0.000	0.000
95	A	299	ALA	0	0.082	0.039	35.968	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	300	LYS	1	0.799	0.890	37.966	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	301	HIS	0	-0.038	-0.026	32.663	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	302	GLU	-1	-0.858	-0.907	32.766	0.001	0.001	0.000	0.000	0.000	0.000
99	A	303	ALA	0	0.056	0.020	32.595	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	304	PHE	0	-0.107	-0.047	26.148	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	305	PHE	0	0.057	0.006	28.412	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	306	ILE	0	0.042	0.025	28.318	0.000	0.000	0.000	0.000	0.000	0.000
103	A	307	ARG	1	0.895	0.942	26.944	0.019	0.019	0.000	0.000	0.000	0.000
104	A	308	CYS	0	-0.074	-0.030	24.162	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	309	GLY	0	-0.001	0.026	23.605	0.004	0.004	0.000	0.000	0.000	0.000
106	A	310	ILE	0	-0.017	-0.022	24.196	0.007	0.007	0.000	0.000	0.000	0.000
107	A	311	PHE	0	0.038	0.027	26.756	0.009	0.009	0.000	0.000	0.000	0.000
108	A	312	LEU	0	0.085	0.030	30.306	0.005	0.005	0.000	0.000	0.000	0.000
109	A	313	ILE	0	-0.050	-0.031	26.115	0.004	0.004	0.000	0.000	0.000	0.000
110	A	314	LEU	0	-0.018	-0.021	29.059	0.009	0.009	0.000	0.000	0.000	0.000
111	A	315	GLU	-1	-0.774	-0.860	31.341	0.032	0.032	0.000	0.000	0.000	0.000
112	A	316	LYS	1	0.889	0.950	29.577	-0.047	-0.047	0.000	0.000	0.000	0.000
113	A	317	LEU	0	-0.012	-0.008	31.168	0.005	0.005	0.000	0.000	0.000	0.000
114	A	318	LYS	1	0.891	0.940	34.634	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	319	ILE	0	0.043	0.033	35.698	0.000	0.000	0.000	0.000	0.000	0.000
116	A	320	ILE	0	-0.001	-0.003	33.760	0.000	0.000	0.000	0.000	0.000	0.000
117	A	321	THR	0	-0.032	-0.021	37.708	0.003	0.003	0.000	0.000	0.000	0.000
118	A	322	TYR	0	0.089	0.044	39.848	0.000	0.000	0.000	0.000	0.000	0.000
119	A	323	ARG	1	0.850	0.917	38.129	-0.094	-0.094	0.000	0.000	0.000	0.000
120	A	324	ASN	0	-0.069	-0.048	37.488	0.003	0.003	0.000	0.000	0.000	0.000
121	A	325	LEU	0	0.027	0.023	41.900	0.001	0.001	0.000	0.000	0.000	0.000
122	A	326	PHE	0	0.037	0.005	45.179	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	327	LYS	1	0.884	0.956	41.188	-0.091	-0.091	0.000	0.000	0.000	0.000
124	A	328	LYS	1	0.863	0.939	42.362	-0.074	-0.074	0.000	0.000	0.000	0.000
125	A	329	VAL	0	0.034	0.025	47.453	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	330	TYR	0	-0.026	-0.035	47.547	0.001	0.001	0.000	0.000	0.000	0.000
127	A	331	LEU	0	-0.033	-0.020	45.443	0.000	0.000	0.000	0.000	0.000	0.000
128	A	332	LEU	0	-0.039	-0.005	50.003	0.000	0.000	0.000	0.000	0.000	0.000
129	A	333	LEU	0	0.015	-0.001	52.848	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	334	LYS	1	0.842	0.926	52.784	-0.060	-0.060	0.000	0.000	0.000	0.000
131	A	335	THR	0	0.047	0.028	54.512	0.000	0.000	0.000	0.000	0.000	0.000
132	A	336	HIS	0	0.019	-0.010	51.612	0.004	0.004	0.000	0.000	0.000	0.000
133	A	337	GLN	0	-0.012	-0.010	54.553	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	338	LEU	0	0.002	0.022	51.321	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	339	SER	0	0.021	0.011	55.258	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	340	LEU	0	0.040	0.024	53.552	0.001	0.001	0.000	0.000	0.000	0.000
137	A	341	ASP	-1	-0.790	-0.913	54.943	0.029	0.029	0.000	0.000	0.000	0.000
138	A	342	ALA	0	-0.018	0.005	55.189	0.000	0.000	0.000	0.000	0.000	0.000
139	A	343	PHE	0	-0.030	-0.026	49.686	0.002	0.002	0.000	0.000	0.000	0.000
140	A	344	LEU	0	0.009	0.027	51.739	0.000	0.000	0.000	0.000	0.000	0.000
141	A	345	VAL	0	-0.014	-0.005	53.937	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	346	ALA	0	-0.020	-0.011	49.848	0.000	0.000	0.000	0.000	0.000	0.000
143	A	347	LEU	0	-0.018	-0.018	47.426	0.001	0.001	0.000	0.000	0.000	0.000
144	A	348	LYS	1	0.955	0.987	50.565	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	349	PHE	0	-0.033	-0.011	49.695	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	350	MET	0	-0.112	-0.040	46.538	0.001	0.001	0.000	0.000	0.000	0.000
147	A	351	GLN	0	-0.042	-0.019	48.434	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	352	VAL	0	-0.021	-0.006	47.281	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	353	GLU	-1	-0.919	-0.963	49.727	0.014	0.014	0.000	0.000	0.000	0.000
150	A	354	ASP	-1	-0.934	-0.966	51.842	0.013	0.013	0.000	0.000	0.000	0.000
151	A	355	VAL	0	-0.065	-0.010	51.015	0.001	0.001	0.000	0.000	0.000	0.000
152	A	356	ASP	-1	-0.799	-0.914	53.289	0.021	0.021	0.000	0.000	0.000	0.000
153	A	357	ILE	0	-0.050	-0.053	54.112	0.002	0.002	0.000	0.000	0.000	0.000
154	A	358	ASP	-1	-0.871	-0.922	54.501	0.024	0.024	0.000	0.000	0.000	0.000
155	A	359	GLU	-1	-0.879	-0.943	49.313	0.026	0.026	0.000	0.000	0.000	0.000
156	A	360	VAL	0	-0.038	-0.024	49.753	0.003	0.003	0.000	0.000	0.000	0.000
157	A	361	GLN	0	-0.053	-0.045	50.049	0.003	0.003	0.000	0.000	0.000	0.000
158	A	362	CYS	0	-0.009	0.012	47.947	0.003	0.003	0.000	0.000	0.000	0.000
159	A	363	ILE	0	0.018	0.013	44.601	0.003	0.003	0.000	0.000	0.000	0.000
160	A	364	LEU	0	-0.031	-0.024	45.208	0.004	0.004	0.000	0.000	0.000	0.000
161	A	365	ALA	0	0.012	0.008	46.265	0.003	0.003	0.000	0.000	0.000	0.000
162	A	366	ASN	0	-0.023	-0.019	42.329	0.002	0.002	0.000	0.000	0.000	0.000
163	A	367	LEU	0	-0.035	-0.021	40.885	0.005	0.005	0.000	0.000	0.000	0.000
164	A	368	ILE	0	-0.070	-0.033	42.126	0.005	0.005	0.000	0.000	0.000	0.000
165	A	369	TYR	0	-0.033	-0.008	39.741	0.004	0.004	0.000	0.000	0.000	0.000
166	A	370	MET	0	-0.017	-0.006	37.746	0.003	0.003	0.000	0.000	0.000	0.000
167	A	371	GLY	0	0.029	0.025	37.887	0.006	0.006	0.000	0.000	0.000	0.000
168	A	372	HIS	0	-0.050	-0.039	35.814	0.002	0.002	0.000	0.000	0.000	0.000
169	A	373	VAL	0	-0.027	-0.019	40.216	0.002	0.002	0.000	0.000	0.000	0.000
170	A	374	LYS	1	0.856	0.927	42.439	-0.086	-0.086	0.000	0.000	0.000	0.000
171	A	375	GLY	0	0.004	-0.016	45.617	0.000	0.000	0.000	0.000	0.000	0.000
172	A	376	TYR	0	0.029	0.029	48.759	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	377	ILE	0	0.049	0.023	51.070	0.001	0.001	0.000	0.000	0.000	0.000
174	A	378	SER	0	-0.013	-0.001	54.136	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	379	HIS	0	0.093	0.029	55.174	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	380	GLN	0	-0.010	0.010	59.318	0.000	0.000	0.000	0.000	0.000	0.000
177	A	381	HIS	0	0.013	0.010	61.347	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	382	GLN	0	0.085	0.049	58.359	0.002	0.002	0.000	0.000	0.000	0.000
179	A	383	LYS	1	0.821	0.899	57.087	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	384	LEU	0	0.040	0.027	49.093	0.000	0.000	0.000	0.000	0.000	0.000
181	A	385	VAL	0	-0.038	-0.011	53.593	0.002	0.002	0.000	0.000	0.000	0.000
182	A	386	VAL	0	0.009	0.017	49.189	0.002	0.002	0.000	0.000	0.000	0.000
183	A	387	SER	0	0.010	-0.016	47.837	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	388	LYS	1	0.906	0.945	49.984	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	389	GLN	0	0.052	0.033	47.021	0.003	0.003	0.000	0.000	0.000	0.000
186	A	390	ASN	0	0.006	-0.006	42.779	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	391	PRO	0	0.030	0.023	44.011	0.004	0.004	0.000	0.000	0.000	0.000
188	A	392	PHE	0	0.075	0.052	42.423	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	393	PRO	0	0.053	0.031	38.344	0.004	0.004	0.000	0.000	0.000	0.000
190	A	394	PRO	0	0.020	0.020	34.969	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	395	LEU	0	0.074	0.048	33.575	0.001	0.001	0.000	0.000	0.000	0.000
192	A	396	SER	0	-0.014	-0.003	30.153	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	397	THR	0	-0.082	-0.068	30.663	0.009	0.009	0.000	0.000	0.000	0.000
194	A	398	VAL	0	-0.021	0.008	33.393	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	399	CYS	0	-0.009	0.016	29.633	0.004	0.004	0.000	0.000	0.000	0.000

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