FMO DATABASE

FMODB ID: QY7QY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1711637.508439
FMO2-HF: Nuclear repulsion	1639752.425558
FMO2-HF: Total energy	-71885.082881
FMO2-MP2: Total energy	-72099.822073

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.
-3.652	2.73	4.988	-4.759	-6.609	-0.019

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 : 0.027 / q_NPA : 0.015

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	0.014	0.006	3.574	-0.788	1.559	0.007	-1.334	-1.019	0.004
4	A	450	SER	0	0.029	0.023	6.167	0.253	0.253	0.000	0.000	0.000	0.000
5	A	451	GLU	-1	-0.873	-0.930	8.710	-0.132	-0.132	0.000	0.000	0.000	0.000
6	A	452	LEU	0	0.000	-0.007	10.288	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	453	LYS	1	0.833	0.925	12.952	0.308	0.308	0.000	0.000	0.000	0.000
8	A	454	LEU	0	0.045	0.031	16.572	0.014	0.014	0.000	0.000	0.000	0.000
9	A	455	THR	0	-0.059	-0.050	18.338	0.009	0.009	0.000	0.000	0.000	0.000
10	A	456	LYS	1	0.873	0.924	21.066	0.069	0.069	0.000	0.000	0.000	0.000
11	A	457	ASP	-1	-0.846	-0.922	23.900	-0.057	-0.057	0.000	0.000	0.000	0.000
12	A	458	ASN	0	-0.033	-0.023	20.721	0.000	0.000	0.000	0.000	0.000	0.000
13	A	459	LYS	1	0.857	0.940	21.821	0.059	0.059	0.000	0.000	0.000	0.000
14	A	460	GLU	-1	-0.786	-0.889	19.702	-0.248	-0.248	0.000	0.000	0.000	0.000
15	A	461	VAL	0	-0.040	-0.016	22.229	0.007	0.007	0.000	0.000	0.000	0.000
16	A	462	VAL	0	-0.011	-0.002	23.989	-0.018	-0.018	0.000	0.000	0.000	0.000
17	A	463	THR	0	-0.054	-0.022	26.671	0.004	0.004	0.000	0.000	0.000	0.000
18	A	464	LEU	0	0.054	0.034	25.523	0.005	0.005	0.000	0.000	0.000	0.000
19	A	465	TYR	0	-0.019	-0.002	29.017	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	466	ALA	0	0.045	0.012	31.219	0.000	0.000	0.000	0.000	0.000	0.000
21	A	467	ASN	0	-0.023	-0.012	32.796	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	468	GLY	0	0.036	0.020	29.892	0.005	0.005	0.000	0.000	0.000	0.000
23	A	469	ASN	0	-0.090	-0.042	29.868	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	470	ALA	0	0.041	0.011	27.272	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	471	PHE	0	-0.012	-0.011	28.902	0.008	0.008	0.000	0.000	0.000	0.000
26	A	472	ASP	-1	-0.743	-0.871	27.620	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	473	LYS	1	0.832	0.898	22.917	0.169	0.169	0.000	0.000	0.000	0.000
28	A	474	ASP	-1	-0.920	-0.937	29.237	-0.097	-0.097	0.000	0.000	0.000	0.000
29	A	475	GLY	0	-0.012	-0.008	32.432	0.004	0.004	0.000	0.000	0.000	0.000
30	A	476	ASN	0	-0.084	-0.047	32.677	0.011	0.011	0.000	0.000	0.000	0.000
31	A	477	GLN	0	-0.012	-0.006	31.920	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	478	ILE	0	0.000	0.006	26.261	0.005	0.005	0.000	0.000	0.000	0.000
33	A	479	SER	0	0.016	0.003	29.947	0.000	0.000	0.000	0.000	0.000	0.000
34	A	480	SER	0	0.010	0.012	29.164	0.005	0.005	0.000	0.000	0.000	0.000
35	A	481	GLY	0	0.028	0.023	26.266	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	482	THR	0	0.032	0.012	23.089	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	483	LEU	0	-0.024	-0.008	23.609	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	484	THR	0	0.003	-0.015	17.981	0.016	0.016	0.000	0.000	0.000	0.000
39	A	485	LEU	0	0.022	0.025	15.637	-0.020	-0.020	0.000	0.000	0.000	0.000
40	A	486	THR	0	-0.060	-0.018	14.057	0.040	0.040	0.000	0.000	0.000	0.000
41	A	487	ALA	0	0.052	0.018	9.543	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	488	LYS	1	0.801	0.901	8.686	0.387	0.387	0.000	0.000	0.000	0.000
43	A	489	PHE	0	0.046	0.009	3.243	-0.389	-0.070	0.018	-0.065	-0.272	0.000
44	A	490	LYS	1	0.806	0.924	3.816	1.219	1.442	0.000	-0.053	-0.170	0.000
45	A	491	ASP	-1	-0.710	-0.853	2.531	-2.745	-1.011	2.848	-2.278	-2.303	-0.025
46	A	492	GLN	0	-0.046	-0.032	3.393	-1.059	-0.729	0.061	-0.021	-0.370	-0.001
47	A	493	TYR	0	-0.069	-0.035	4.522	-0.200	-0.167	-0.001	-0.015	-0.017	0.000
48	A	494	GLY	0	0.015	0.019	6.322	-0.086	-0.086	0.000	0.000	0.000	0.000
49	A	495	ASN	0	-0.097	-0.062	7.366	-0.163	-0.163	0.000	0.000	0.000	0.000
50	A	496	GLU	-1	-0.780	-0.890	6.858	-0.525	-0.525	0.000	0.000	0.000	0.000
51	A	497	LEU	0	-0.019	-0.016	2.945	-0.255	0.107	0.159	-0.117	-0.404	0.000
52	A	498	THR	0	-0.012	-0.004	7.218	-0.076	-0.076	0.000	0.000	0.000	0.000
53	A	499	GLY	0	-0.010	-0.007	10.504	0.096	0.096	0.000	0.000	0.000	0.000
54	A	500	LYS	1	0.774	0.885	7.244	-0.650	-0.650	0.000	0.000	0.000	0.000
55	A	501	VAL	0	0.019	0.004	10.855	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	502	ALA	0	0.017	0.015	12.207	0.030	0.030	0.000	0.000	0.000	0.000
57	A	503	GLY	0	0.016	0.007	13.096	0.000	0.000	0.000	0.000	0.000	0.000
58	A	504	THR	0	-0.118	-0.062	12.994	0.004	0.004	0.000	0.000	0.000	0.000
59	A	505	ASP	-1	-0.770	-0.853	8.141	0.792	0.792	0.000	0.000	0.000	0.000
60	A	506	TYR	0	-0.009	-0.004	7.413	0.065	0.065	0.000	0.000	0.000	0.000
61	A	507	THR	0	-0.041	-0.015	9.286	0.003	0.003	0.000	0.000	0.000	0.000
62	A	508	PHE	0	-0.015	-0.010	11.529	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	509	GLU	-1	-0.795	-0.882	13.641	-0.124	-0.124	0.000	0.000	0.000	0.000
64	A	510	SER	0	-0.018	-0.024	16.692	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	511	LEU	0	-0.013	-0.015	17.538	0.013	0.013	0.000	0.000	0.000	0.000
66	A	512	ASN	0	0.019	0.008	21.137	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	513	PRO	0	0.038	0.020	23.510	0.003	0.003	0.000	0.000	0.000	0.000
68	A	514	GLU	-1	-0.915	-0.957	25.274	-0.071	-0.071	0.000	0.000	0.000	0.000
69	A	515	VAL	0	-0.058	-0.019	27.024	0.003	0.003	0.000	0.000	0.000	0.000
70	A	516	LEU	0	0.015	-0.014	22.428	0.002	0.002	0.000	0.000	0.000	0.000
71	A	517	VAL	0	0.027	0.040	23.779	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	518	VAL	0	-0.017	-0.018	17.711	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	519	ALA	0	0.007	0.020	20.326	0.005	0.005	0.000	0.000	0.000	0.000
74	A	520	PRO	0	0.022	-0.008	16.530	-0.014	-0.014	0.000	0.000	0.000	0.000
75	A	521	ASP	-1	-0.788	-0.888	15.152	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	522	GLY	0	0.014	-0.001	15.979	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	523	SER	0	-0.045	-0.032	17.207	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	524	VAL	0	-0.052	-0.026	20.554	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	525	THR	0	-0.013	-0.010	22.983	0.010	0.010	0.000	0.000	0.000	0.000
80	A	526	PRO	0	-0.031	-0.011	26.584	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	527	ILE	0	-0.013	0.009	28.272	0.009	0.009	0.000	0.000	0.000	0.000
82	A	528	VAL	0	-0.011	-0.006	30.927	0.005	0.005	0.000	0.000	0.000	0.000
83	A	529	PRO	0	-0.033	-0.020	31.146	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	530	GLY	0	0.038	0.017	30.577	0.003	0.003	0.000	0.000	0.000	0.000
85	A	531	THR	0	-0.064	-0.037	25.226	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	532	ALA	0	0.015	0.028	23.178	0.007	0.007	0.000	0.000	0.000	0.000
87	A	533	LEU	0	-0.013	-0.003	19.368	-0.019	-0.019	0.000	0.000	0.000	0.000
88	A	534	VAL	0	0.017	0.009	16.444	0.023	0.023	0.000	0.000	0.000	0.000
89	A	535	LYS	1	0.940	0.970	11.958	0.348	0.348	0.000	0.000	0.000	0.000
90	A	536	VAL	0	0.005	0.012	8.730	0.058	0.058	0.000	0.000	0.000	0.000
91	A	537	LYS	1	0.828	0.881	8.195	-0.058	-0.058	0.000	0.000	0.000	0.000
92	A	538	TYR	0	0.020	-0.005	3.996	0.070	0.360	0.000	-0.027	-0.263	0.000
93	A	539	GLY	0	0.016	0.016	4.498	0.022	0.081	-0.001	-0.007	-0.051	0.000
94	A	540	GLU	-1	-0.904	-0.972	6.145	-0.083	-0.083	0.000	0.000	0.000	0.000
95	A	541	VAL	0	-0.052	0.005	2.116	-1.069	-0.465	1.898	-0.839	-1.663	0.003
96	A	542	THR	0	-0.037	-0.026	5.194	0.507	0.588	-0.001	-0.003	-0.077	0.000
97	A	543	LYS	1	0.874	0.933	8.114	0.931	0.931	0.000	0.000	0.000	0.000
98	A	544	THR	0	-0.001	-0.016	10.550	0.106	0.106	0.000	0.000	0.000	0.000
99	A	545	ILE	0	-0.008	0.007	14.337	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	546	PRO	0	0.025	0.005	17.386	0.026	0.026	0.000	0.000	0.000	0.000
101	A	547	VAL	0	0.000	0.004	20.315	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	548	THR	0	-0.019	-0.013	23.001	0.007	0.007	0.000	0.000	0.000	0.000
103	A	549	VAL	0	-0.030	0.003	26.829	0.002	0.002	0.000	0.000	0.000	0.000
104	A	550	LYS	1	0.941	0.960	29.380	0.111	0.111	0.000	0.000	0.000	0.000
105	A	551	ALA	0	0.045	0.014	32.796	0.004	0.004	0.000	0.000	0.000	0.000
106	A	552	ASN	0	0.053	0.021	35.790	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	553	PRO	0	0.024	0.024	36.747	0.001	0.001	0.000	0.000	0.000	0.000
108	A	554	VAL	0	-0.017	-0.011	39.902	0.004	0.004	0.000	0.000	0.000	0.000
109	A	555	LEU	0	-0.050	-0.010	43.543	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	556	GLU	-1	-0.818	-0.896	45.512	-0.051	-0.051	0.000	0.000	0.000	0.000
111	A	557	THR	0	-0.024	-0.017	47.421	0.001	0.001	0.000	0.000	0.000	0.000
112	A	558	ILE	0	0.001	0.010	49.617	0.000	0.000	0.000	0.000	0.000	0.000
113	A	559	ALA	0	-0.019	-0.008	50.956	0.000	0.000	0.000	0.000	0.000	0.000
114	A	560	VAL	0	0.001	-0.015	52.804	0.001	0.001	0.000	0.000	0.000	0.000
115	A	561	ASP	-1	-0.836	-0.885	56.078	-0.034	-0.034	0.000	0.000	0.000	0.000
116	A	562	SER	0	0.008	-0.008	57.162	0.001	0.001	0.000	0.000	0.000	0.000
117	A	563	THR	0	0.022	0.010	60.297	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	564	GLY	0	-0.023	-0.011	62.546	0.000	0.000	0.000	0.000	0.000	0.000
119	A	565	VAL	0	-0.032	-0.004	65.196	0.000	0.000	0.000	0.000	0.000	0.000
120	A	566	SER	0	0.005	0.000	67.555	0.001	0.001	0.000	0.000	0.000	0.000
121	A	567	VAL	0	-0.026	-0.001	70.310	0.000	0.000	0.000	0.000	0.000	0.000
122	A	568	ALA	0	0.029	0.017	72.156	0.000	0.000	0.000	0.000	0.000	0.000
123	A	569	LYS	1	0.874	0.903	74.919	0.015	0.015	0.000	0.000	0.000	0.000
124	A	570	GLY	0	-0.011	-0.001	76.728	0.000	0.000	0.000	0.000	0.000	0.000
125	A	571	GLN	0	-0.050	-0.009	72.935	0.000	0.000	0.000	0.000	0.000	0.000
126	A	572	LYS	1	0.971	0.977	65.177	0.020	0.020	0.000	0.000	0.000	0.000
127	A	573	ALA	0	-0.002	0.006	66.849	0.000	0.000	0.000	0.000	0.000	0.000
128	A	574	THR	0	-0.040	-0.033	60.930	0.001	0.001	0.000	0.000	0.000	0.000
129	A	575	PHE	0	-0.004	0.014	59.014	0.000	0.000	0.000	0.000	0.000	0.000
130	A	576	LYS	1	0.866	0.902	54.429	0.032	0.032	0.000	0.000	0.000	0.000
131	A	577	VAL	0	0.005	0.002	53.601	0.000	0.000	0.000	0.000	0.000	0.000
132	A	578	THR	0	-0.034	-0.029	48.467	0.000	0.000	0.000	0.000	0.000	0.000
133	A	579	LEU	0	0.010	0.020	48.385	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	580	LYS	1	0.923	0.959	45.345	0.049	0.049	0.000	0.000	0.000	0.000
135	A	581	ASP	-1	-0.726	-0.860	39.750	-0.067	-0.067	0.000	0.000	0.000	0.000
136	A	582	GLN	0	0.030	-0.007	39.560	0.002	0.002	0.000	0.000	0.000	0.000
137	A	583	TYR	0	-0.124	-0.077	36.701	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	584	GLY	0	0.002	0.018	40.252	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	585	ASN	0	-0.075	-0.040	37.692	0.001	0.001	0.000	0.000	0.000	0.000
140	A	586	LYS	1	0.860	0.907	41.453	0.050	0.050	0.000	0.000	0.000	0.000
141	A	587	PHE	0	0.008	0.003	42.239	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	588	THR	0	-0.018	-0.021	43.844	0.001	0.001	0.000	0.000	0.000	0.000
143	A	589	GLY	0	0.038	0.019	45.720	0.000	0.000	0.000	0.000	0.000	0.000
144	A	590	ASN	0	0.005	0.019	48.627	0.000	0.000	0.000	0.000	0.000	0.000
145	A	591	VAL	0	-0.031	0.004	52.318	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	592	ASN	0	-0.014	-0.002	55.214	0.002	0.002	0.000	0.000	0.000	0.000
147	A	593	VAL	0	-0.002	0.000	58.931	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	594	THR	0	0.000	0.000	61.870	0.001	0.001	0.000	0.000	0.000	0.000
149	A	595	SER	0	0.002	-0.034	65.488	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	596	ASP	-1	-0.897	-0.944	68.621	-0.023	-0.023	0.000	0.000	0.000	0.000
151	A	597	LYS	1	0.871	0.924	71.032	0.019	0.019	0.000	0.000	0.000	0.000
152	A	598	THR	0	0.017	0.017	71.491	0.000	0.000	0.000	0.000	0.000	0.000
153	A	599	GLU	-1	-0.847	-0.919	73.633	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	600	THR	0	-0.067	-0.016	75.449	0.000	0.000	0.000	0.000	0.000	0.000
155	A	601	ALA	0	0.050	0.009	71.347	0.000	0.000	0.000	0.000	0.000	0.000
156	A	602	THR	0	0.026	0.043	70.140	0.000	0.000	0.000	0.000	0.000	0.000
157	A	603	VAL	0	-0.013	-0.010	63.826	0.000	0.000	0.000	0.000	0.000	0.000
158	A	604	SER	0	-0.031	-0.001	63.912	0.001	0.001	0.000	0.000	0.000	0.000
159	A	605	VAL	0	0.024	-0.003	57.384	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	606	SER	0	0.017	0.010	55.359	0.001	0.001	0.000	0.000	0.000	0.000
161	A	607	ASN	0	0.036	0.006	52.827	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	608	SER	0	0.026	0.015	55.413	0.000	0.000	0.000	0.000	0.000	0.000
163	A	609	GLY	0	0.037	0.034	56.149	0.000	0.000	0.000	0.000	0.000	0.000
164	A	610	ILE	0	-0.056	-0.028	52.062	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	611	GLY	0	0.033	0.012	48.866	0.000	0.000	0.000	0.000	0.000	0.000
166	A	612	GLN	0	-0.044	-0.021	48.035	0.000	0.000	0.000	0.000	0.000	0.000
167	A	613	SER	0	0.016	0.001	45.628	0.000	0.000	0.000	0.000	0.000	0.000
168	A	614	GLU	-1	-0.861	-0.906	47.190	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	615	TYR	0	0.007	0.000	50.630	0.002	0.002	0.000	0.000	0.000	0.000
170	A	616	THR	0	-0.010	-0.016	54.230	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	617	VAL	0	0.000	0.007	57.502	0.001	0.001	0.000	0.000	0.000	0.000
172	A	618	THR	0	-0.032	-0.026	60.469	0.000	0.000	0.000	0.000	0.000	0.000
173	A	619	VAL	0	0.012	0.006	64.001	0.000	0.000	0.000	0.000	0.000	0.000
174	A	620	ASN	0	-0.005	-0.019	67.196	0.000	0.000	0.000	0.000	0.000	0.000
175	A	621	GLY	0	0.055	0.031	70.781	0.000	0.000	0.000	0.000	0.000	0.000
176	A	622	VAL	0	-0.063	-0.027	73.979	0.001	0.001	0.000	0.000	0.000	0.000
177	A	623	ALA	0	-0.005	-0.016	76.779	0.001	0.001	0.000	0.000	0.000	0.000
178	A	624	GLU	-1	-0.812	-0.888	78.078	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	625	GLY	0	0.004	0.011	78.385	0.000	0.000	0.000	0.000	0.000	0.000
180	A	626	SER	0	-0.019	-0.013	74.160	0.000	0.000	0.000	0.000	0.000	0.000
181	A	627	THR	0	0.019	0.006	70.867	0.001	0.001	0.000	0.000	0.000	0.000
182	A	628	THR	0	-0.027	-0.009	66.680	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	629	ILE	0	0.002	0.018	63.494	0.001	0.001	0.000	0.000	0.000	0.000
184	A	630	THR	0	-0.050	-0.014	62.783	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	631	ILE	0	0.020	0.002	56.998	0.001	0.001	0.000	0.000	0.000	0.000
186	A	632	LYS	1	0.875	0.913	57.636	0.025	0.025	0.000	0.000	0.000	0.000
187	A	633	SER	0	-0.006	-0.033	52.225	0.000	0.000	0.000	0.000	0.000	0.000
188	A	634	GLY	0	0.042	0.023	51.576	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	635	THR	0	-0.032	-0.017	51.931	0.001	0.001	0.000	0.000	0.000	0.000
190	A	636	LYS	1	0.802	0.902	49.179	0.047	0.047	0.000	0.000	0.000	0.000
191	A	637	GLU	-1	-0.786	-0.889	54.960	-0.027	-0.027	0.000	0.000	0.000	0.000
192	A	638	VAL	0	-0.009	0.011	56.172	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	639	LYS	1	0.900	0.932	59.045	0.029	0.029	0.000	0.000	0.000	0.000
194	A	640	VAL	0	0.011	0.013	61.607	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	641	PRO	0	0.020	0.028	64.250	0.001	0.001	0.000	0.000	0.000	0.000
196	A	642	VAL	0	0.001	-0.016	67.687	0.000	0.000	0.000	0.000	0.000	0.000
197	A	643	ASN	0	-0.015	-0.011	70.090	0.001	0.001	0.000	0.000	0.000	0.000
198	A	644	VAL	0	-0.017	-0.002	73.007	0.000	0.000	0.000	0.000	0.000	0.000
199	A	645	VAL	0	-0.003	-0.001	75.552	0.000	0.000	0.000	0.000	0.000	0.000
200	A	646	ALA	0	0.034	0.018	77.972	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)