FMO DATABASE

FMODB ID: R9NR8

Calculation Name: 4UID-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4UID

Chain ID: A

ChEMBL ID:

UniProt ID: O68840

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1708316.292024
FMO2-HF: Nuclear repulsion	1636431.763109
FMO2-HF: Total energy	-71884.528915
FMO2-MP2: Total energy	-72099.244925

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:447:ALA)

Summations of interaction energy for fragment #1(A:447:ALA)

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.
-2.163	2.263	5.826	-4.369	-5.883	-0.023

Interaction energy analysis for fragmet #1(A:447:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.010

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	449	VAL	0	-0.024	-0.007	3.996	0.388	1.900	-0.002	-0.847	-0.662	0.003
4	A	450	SER	0	0.045	0.024	6.171	0.165	0.165	0.000	0.000	0.000	0.000
5	A	451	GLU	-1	-0.872	-0.926	8.496	-0.071	-0.071	0.000	0.000	0.000	0.000
6	A	452	LEU	0	-0.005	-0.009	10.336	-0.011	-0.011	0.000	0.000	0.000	0.000
7	A	453	LYS	1	0.868	0.941	12.877	0.250	0.250	0.000	0.000	0.000	0.000
8	A	454	LEU	0	0.048	0.032	16.348	0.018	0.018	0.000	0.000	0.000	0.000
9	A	455	THR	0	-0.048	-0.046	18.065	0.001	0.001	0.000	0.000	0.000	0.000
10	A	456	LYS	1	0.915	0.959	20.661	0.041	0.041	0.000	0.000	0.000	0.000
11	A	457	ASP	-1	-0.845	-0.936	23.276	-0.026	-0.026	0.000	0.000	0.000	0.000
12	A	458	ASN	0	-0.043	-0.029	20.356	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	459	LYS	1	0.884	0.971	21.510	0.030	0.030	0.000	0.000	0.000	0.000
14	A	460	GLU	-1	-0.800	-0.897	19.790	-0.208	-0.208	0.000	0.000	0.000	0.000
15	A	461	VAL	0	-0.048	-0.022	22.095	0.009	0.009	0.000	0.000	0.000	0.000
16	A	462	VAL	0	-0.014	0.001	23.726	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	463	THR	0	-0.050	-0.024	26.282	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	464	LEU	0	0.053	0.030	25.121	0.006	0.006	0.000	0.000	0.000	0.000
19	A	465	TYR	0	-0.017	0.005	28.770	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	466	ALA	0	0.053	0.008	30.745	0.001	0.001	0.000	0.000	0.000	0.000
21	A	467	ASN	0	-0.030	-0.013	32.154	0.000	0.000	0.000	0.000	0.000	0.000
22	A	468	GLY	0	0.031	0.016	29.570	0.005	0.005	0.000	0.000	0.000	0.000
23	A	469	ASN	0	-0.081	-0.029	29.537	0.002	0.002	0.000	0.000	0.000	0.000
24	A	470	ALA	0	0.040	0.010	27.037	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	471	PHE	0	-0.040	-0.022	28.577	0.007	0.007	0.000	0.000	0.000	0.000
26	A	472	ASP	-1	-0.755	-0.883	27.064	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	473	LYS	1	0.856	0.895	22.772	0.143	0.143	0.000	0.000	0.000	0.000
28	A	474	ASP	-1	-0.917	-0.936	29.051	-0.077	-0.077	0.000	0.000	0.000	0.000
29	A	475	GLY	0	-0.038	-0.006	31.637	0.003	0.003	0.000	0.000	0.000	0.000
30	A	476	ASN	0	-0.033	-0.014	32.537	0.010	0.010	0.000	0.000	0.000	0.000
31	A	477	GLN	0	-0.024	-0.017	31.442	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	478	ILE	0	-0.002	0.012	25.934	0.005	0.005	0.000	0.000	0.000	0.000
33	A	479	SER	0	0.001	-0.012	29.984	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	480	SER	0	0.019	0.022	28.700	0.005	0.005	0.000	0.000	0.000	0.000
35	A	481	GLY	0	0.025	0.011	25.570	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	482	THR	0	0.008	0.003	23.045	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	483	LEU	0	-0.041	-0.025	23.155	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	484	THR	0	0.045	0.017	17.421	0.015	0.015	0.000	0.000	0.000	0.000
39	A	485	LEU	0	0.013	0.022	15.377	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	486	THR	0	-0.057	-0.022	13.338	0.044	0.044	0.000	0.000	0.000	0.000
41	A	487	ALA	0	0.018	-0.011	9.175	-0.053	-0.053	0.000	0.000	0.000	0.000
42	A	488	LYS	1	0.813	0.912	8.300	0.285	0.285	0.000	0.000	0.000	0.000
43	A	489	PHE	0	0.032	-0.003	2.849	-0.556	-0.104	0.095	-0.109	-0.438	0.000
44	A	490	LYS	1	0.824	0.918	3.983	1.073	1.301	0.000	-0.053	-0.175	0.000
45	A	491	ASP	-1	-0.743	-0.874	2.015	-2.614	-1.759	4.875	-3.465	-2.266	-0.025
46	A	492	GLN	0	-0.018	-0.018	3.043	-0.181	-0.730	0.005	0.844	-0.301	-0.001
47	A	493	TYR	0	-0.070	-0.033	4.858	-0.101	-0.057	-0.001	-0.007	-0.036	0.000
48	A	494	GLY	0	-0.006	0.010	6.193	0.066	0.066	0.000	0.000	0.000	0.000
49	A	495	ASN	0	-0.078	-0.052	6.738	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	496	GLU	-1	-0.819	-0.915	6.510	-0.311	-0.311	0.000	0.000	0.000	0.000
51	A	497	LEU	0	0.001	0.008	2.914	-0.352	0.058	0.297	-0.151	-0.555	-0.001
52	A	498	THR	0	-0.011	-0.005	7.012	-0.131	-0.131	0.000	0.000	0.000	0.000
53	A	499	GLY	0	-0.014	-0.012	10.441	0.102	0.102	0.000	0.000	0.000	0.000
54	A	500	LYS	1	0.787	0.895	6.835	-0.942	-0.942	0.000	0.000	0.000	0.000
55	A	501	VAL	0	0.020	-0.003	10.647	-0.108	-0.108	0.000	0.000	0.000	0.000
56	A	502	ALA	0	0.008	0.007	11.946	0.046	0.046	0.000	0.000	0.000	0.000
57	A	503	GLY	0	0.009	-0.001	12.692	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	504	THR	0	-0.081	-0.045	12.791	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	505	ASP	-1	-0.810	-0.878	7.744	1.011	1.011	0.000	0.000	0.000	0.000
60	A	506	TYR	0	-0.008	-0.006	7.289	0.075	0.075	0.000	0.000	0.000	0.000
61	A	507	THR	0	-0.028	0.000	9.182	-0.031	-0.031	0.000	0.000	0.000	0.000
62	A	508	PHE	0	-0.031	-0.023	11.469	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	509	GLU	-1	-0.788	-0.886	13.764	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	510	SER	0	-0.026	-0.021	16.493	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	511	LEU	0	-0.030	-0.023	17.002	0.009	0.009	0.000	0.000	0.000	0.000
66	A	512	ASN	0	0.014	0.008	20.613	-0.010	-0.010	0.000	0.000	0.000	0.000
67	A	513	PRO	0	0.056	0.024	23.446	0.003	0.003	0.000	0.000	0.000	0.000
68	A	514	GLU	-1	-0.918	-0.951	25.017	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	515	VAL	0	-0.072	-0.023	26.443	0.003	0.003	0.000	0.000	0.000	0.000
70	A	516	LEU	0	-0.001	-0.017	21.826	0.001	0.001	0.000	0.000	0.000	0.000
71	A	517	VAL	0	0.031	0.033	23.809	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	518	VAL	0	-0.025	-0.024	17.468	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	519	ALA	0	-0.006	0.011	19.919	0.004	0.004	0.000	0.000	0.000	0.000
74	A	520	PRO	0	0.056	0.020	16.416	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	521	ASP	-1	-0.794	-0.920	14.941	0.058	0.058	0.000	0.000	0.000	0.000
76	A	522	GLY	0	-0.022	-0.007	16.092	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	523	SER	0	-0.031	-0.013	16.726	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	524	VAL	0	-0.046	-0.019	20.117	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	525	THR	0	-0.004	-0.007	22.539	0.008	0.008	0.000	0.000	0.000	0.000
80	A	526	PRO	0	-0.037	-0.013	26.175	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	527	ILE	0	-0.006	0.014	27.891	0.008	0.008	0.000	0.000	0.000	0.000
82	A	528	VAL	0	-0.001	0.002	30.537	0.004	0.004	0.000	0.000	0.000	0.000
83	A	529	PRO	0	-0.050	-0.039	30.618	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	530	GLY	0	0.027	0.022	30.127	0.003	0.003	0.000	0.000	0.000	0.000
85	A	531	THR	0	-0.049	-0.028	24.629	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	532	ALA	0	0.010	0.008	22.864	0.004	0.004	0.000	0.000	0.000	0.000
87	A	533	LEU	0	-0.034	-0.018	19.142	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	534	VAL	0	0.048	0.020	15.647	0.017	0.017	0.000	0.000	0.000	0.000
89	A	535	LYS	1	0.945	0.962	12.060	0.323	0.323	0.000	0.000	0.000	0.000
90	A	536	VAL	0	0.013	0.024	8.319	0.059	0.059	0.000	0.000	0.000	0.000
91	A	537	LYS	1	0.820	0.877	8.259	-0.153	-0.153	0.000	0.000	0.000	0.000
92	A	538	TYR	0	0.050	0.012	3.637	-0.032	0.433	0.008	-0.078	-0.395	0.000
93	A	539	GLY	0	0.010	0.013	4.485	-0.199	-0.140	-0.001	-0.008	-0.050	0.000
94	A	540	GLU	-1	-0.908	-0.955	5.733	-0.219	-0.219	0.000	0.000	0.000	0.000
95	A	541	VAL	0	-0.066	-0.016	2.382	-1.157	-0.207	0.550	-0.495	-1.005	0.001
96	A	542	THR	0	-0.035	-0.026	5.533	0.561	0.561	0.000	0.000	0.000	0.000
97	A	543	LYS	1	0.891	0.946	8.372	0.837	0.837	0.000	0.000	0.000	0.000
98	A	544	THR	0	0.002	-0.004	10.584	0.100	0.100	0.000	0.000	0.000	0.000
99	A	545	ILE	0	-0.028	0.002	14.377	-0.036	-0.036	0.000	0.000	0.000	0.000
100	A	546	PRO	0	0.018	0.003	17.014	0.027	0.027	0.000	0.000	0.000	0.000
101	A	547	VAL	0	0.008	0.014	20.025	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	548	THR	0	-0.011	-0.009	22.675	0.003	0.003	0.000	0.000	0.000	0.000
103	A	549	VAL	0	0.003	0.031	26.442	0.004	0.004	0.000	0.000	0.000	0.000
104	A	550	LYS	1	0.907	0.942	28.878	0.094	0.094	0.000	0.000	0.000	0.000
105	A	551	ALA	0	0.053	0.012	32.300	0.005	0.005	0.000	0.000	0.000	0.000
106	A	552	ASN	0	0.064	0.027	35.417	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	553	PRO	0	0.010	0.014	36.613	0.000	0.000	0.000	0.000	0.000	0.000
108	A	554	VAL	0	-0.014	0.001	39.748	0.003	0.003	0.000	0.000	0.000	0.000
109	A	555	LEU	0	-0.027	-0.002	43.304	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	556	GLU	-1	-0.849	-0.929	45.149	-0.045	-0.045	0.000	0.000	0.000	0.000
111	A	557	THR	0	-0.030	-0.020	47.129	0.001	0.001	0.000	0.000	0.000	0.000
112	A	558	ILE	0	0.007	0.014	49.385	0.000	0.000	0.000	0.000	0.000	0.000
113	A	559	ALA	0	-0.024	-0.018	50.597	0.000	0.000	0.000	0.000	0.000	0.000
114	A	560	VAL	0	0.000	-0.014	52.475	0.001	0.001	0.000	0.000	0.000	0.000
115	A	561	ASP	-1	-0.864	-0.923	55.815	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	562	SER	0	0.005	0.009	56.861	0.000	0.000	0.000	0.000	0.000	0.000
117	A	563	THR	0	0.026	0.006	60.029	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	564	GLY	0	-0.030	-0.014	62.499	0.000	0.000	0.000	0.000	0.000	0.000
119	A	565	VAL	0	-0.042	-0.006	64.781	0.000	0.000	0.000	0.000	0.000	0.000
120	A	566	SER	0	0.001	0.001	67.229	0.001	0.001	0.000	0.000	0.000	0.000
121	A	567	VAL	0	-0.015	0.002	69.879	0.000	0.000	0.000	0.000	0.000	0.000
122	A	568	ALA	0	0.016	0.022	71.702	0.000	0.000	0.000	0.000	0.000	0.000
123	A	569	LYS	1	0.882	0.906	74.581	0.012	0.012	0.000	0.000	0.000	0.000
124	A	570	GLY	0	-0.024	-0.009	76.063	0.000	0.000	0.000	0.000	0.000	0.000
125	A	571	GLN	0	-0.038	0.002	72.208	0.000	0.000	0.000	0.000	0.000	0.000
126	A	572	LYS	1	0.981	0.987	64.976	0.014	0.014	0.000	0.000	0.000	0.000
127	A	573	ALA	0	-0.017	-0.004	66.453	0.000	0.000	0.000	0.000	0.000	0.000
128	A	574	THR	0	-0.019	-0.019	60.525	0.001	0.001	0.000	0.000	0.000	0.000
129	A	575	PHE	0	0.006	0.019	58.695	0.000	0.000	0.000	0.000	0.000	0.000
130	A	576	LYS	1	0.916	0.950	54.232	0.025	0.025	0.000	0.000	0.000	0.000
131	A	577	VAL	0	0.025	0.015	53.468	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	578	THR	0	-0.033	-0.028	48.060	0.000	0.000	0.000	0.000	0.000	0.000
133	A	579	LEU	0	-0.017	0.017	48.089	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	580	LYS	1	0.942	0.963	45.124	0.042	0.042	0.000	0.000	0.000	0.000
135	A	581	ASP	-1	-0.742	-0.874	39.791	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	582	GLN	0	0.043	0.002	39.121	0.002	0.002	0.000	0.000	0.000	0.000
137	A	583	TYR	0	-0.131	-0.072	36.257	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	584	GLY	0	-0.013	0.008	39.845	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	585	ASN	0	-0.036	-0.020	37.719	0.000	0.000	0.000	0.000	0.000	0.000
140	A	586	LYS	1	0.860	0.903	41.409	0.039	0.039	0.000	0.000	0.000	0.000
141	A	587	PHE	0	0.008	0.015	41.997	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	588	THR	0	-0.014	-0.014	43.662	0.001	0.001	0.000	0.000	0.000	0.000
143	A	589	GLY	0	0.030	0.014	45.554	0.000	0.000	0.000	0.000	0.000	0.000
144	A	590	ASN	0	-0.016	0.007	48.442	0.000	0.000	0.000	0.000	0.000	0.000
145	A	591	VAL	0	-0.005	0.010	52.095	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	592	ASN	0	-0.036	-0.019	55.064	0.002	0.002	0.000	0.000	0.000	0.000
147	A	593	VAL	0	0.014	0.019	58.814	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	594	THR	0	-0.006	-0.001	61.679	0.001	0.001	0.000	0.000	0.000	0.000
149	A	595	SER	0	-0.019	-0.036	65.286	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	596	ASP	-1	-0.871	-0.932	68.318	-0.018	-0.018	0.000	0.000	0.000	0.000
151	A	597	LYS	1	0.854	0.914	70.803	0.015	0.015	0.000	0.000	0.000	0.000
152	A	598	THR	0	0.014	0.006	71.220	0.000	0.000	0.000	0.000	0.000	0.000
153	A	599	GLU	-1	-0.846	-0.916	73.565	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	600	THR	0	-0.036	-0.001	74.606	0.000	0.000	0.000	0.000	0.000	0.000
155	A	601	ALA	0	0.035	0.009	70.936	0.000	0.000	0.000	0.000	0.000	0.000
156	A	602	THR	0	0.034	0.034	69.888	0.000	0.000	0.000	0.000	0.000	0.000
157	A	603	VAL	0	-0.020	-0.009	63.627	0.000	0.000	0.000	0.000	0.000	0.000
158	A	604	SER	0	-0.012	-0.003	63.529	0.000	0.000	0.000	0.000	0.000	0.000
159	A	605	VAL	0	0.023	0.011	57.086	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	606	SER	0	0.014	0.009	55.269	0.001	0.001	0.000	0.000	0.000	0.000
161	A	607	ASN	0	0.025	-0.010	53.638	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	608	SER	0	0.033	0.020	55.114	0.000	0.000	0.000	0.000	0.000	0.000
163	A	609	GLY	0	0.008	0.017	55.319	0.000	0.000	0.000	0.000	0.000	0.000
164	A	610	ILE	0	-0.025	-0.013	51.676	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	611	GLY	0	0.027	0.018	48.288	0.001	0.001	0.000	0.000	0.000	0.000
166	A	612	GLN	0	-0.023	-0.013	47.532	0.000	0.000	0.000	0.000	0.000	0.000
167	A	613	SER	0	0.049	0.025	45.625	0.000	0.000	0.000	0.000	0.000	0.000
168	A	614	GLU	-1	-0.886	-0.934	47.106	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	615	TYR	0	-0.008	0.000	50.462	0.002	0.002	0.000	0.000	0.000	0.000
170	A	616	THR	0	-0.020	-0.028	54.049	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	617	VAL	0	-0.006	0.004	57.359	0.001	0.001	0.000	0.000	0.000	0.000
172	A	618	THR	0	-0.033	-0.020	60.387	0.000	0.000	0.000	0.000	0.000	0.000
173	A	619	VAL	0	0.004	-0.007	63.861	0.000	0.000	0.000	0.000	0.000	0.000
174	A	620	ASN	0	-0.021	-0.020	66.968	0.000	0.000	0.000	0.000	0.000	0.000
175	A	621	GLY	0	0.054	0.015	70.355	0.000	0.000	0.000	0.000	0.000	0.000
176	A	622	VAL	0	-0.057	-0.018	73.399	0.001	0.001	0.000	0.000	0.000	0.000
177	A	623	ALA	0	-0.008	-0.014	76.073	0.001	0.001	0.000	0.000	0.000	0.000
178	A	624	GLU	-1	-0.841	-0.912	77.481	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	625	GLY	0	0.006	0.010	78.024	0.000	0.000	0.000	0.000	0.000	0.000
180	A	626	SER	0	-0.034	-0.019	73.747	0.000	0.000	0.000	0.000	0.000	0.000
181	A	627	THR	0	-0.010	-0.011	70.708	0.000	0.000	0.000	0.000	0.000	0.000
182	A	628	THR	0	0.010	0.008	66.401	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	629	ILE	0	0.004	0.018	62.980	0.001	0.001	0.000	0.000	0.000	0.000
184	A	630	THR	0	-0.022	0.000	62.626	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	631	ILE	0	-0.003	-0.008	56.781	0.001	0.001	0.000	0.000	0.000	0.000
186	A	632	LYS	1	0.878	0.914	57.510	0.020	0.020	0.000	0.000	0.000	0.000
187	A	633	SER	0	0.002	-0.023	51.979	0.000	0.000	0.000	0.000	0.000	0.000
188	A	634	GLY	0	0.018	0.012	51.683	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	635	THR	0	-0.014	-0.009	51.912	0.001	0.001	0.000	0.000	0.000	0.000
190	A	636	LYS	1	0.803	0.909	48.620	0.040	0.040	0.000	0.000	0.000	0.000
191	A	637	GLU	-1	-0.773	-0.888	54.650	-0.021	-0.021	0.000	0.000	0.000	0.000
192	A	638	VAL	0	-0.019	0.011	56.130	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	639	LYS	1	0.890	0.925	58.917	0.024	0.024	0.000	0.000	0.000	0.000
194	A	640	VAL	0	0.002	0.001	61.331	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	641	PRO	0	0.036	0.036	64.086	0.001	0.001	0.000	0.000	0.000	0.000
196	A	642	VAL	0	-0.006	-0.019	67.156	0.000	0.000	0.000	0.000	0.000	0.000
197	A	643	ASN	0	-0.009	-0.014	69.675	0.001	0.001	0.000	0.000	0.000	0.000
198	A	644	VAL	0	-0.017	-0.002	72.946	0.000	0.000	0.000	0.000	0.000	0.000
199	A	645	VAL	0	0.006	0.001	74.986	0.000	0.000	0.000	0.000	0.000	0.000
200	A	646	ALA	0	0.046	0.022	77.375	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:447:ALA)