FMO DATABASE

FMODB ID: VQ9V1

Calculation Name: 5HPL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HPL

Chain ID: A

ChEMBL ID:

UniProt ID: P62987

Base Structure: X-ray

Registration Date: 2023-09-23

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	370
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6491526.472005
FMO2-HF: Nuclear repulsion	6338593.244467
FMO2-HF: Total energy	-152933.227539
FMO2-MP2: Total energy	-153380.090696

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:434:ASP)

Summations of interaction energy for fragment #1(A:434:ASP)

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.
-25.812	-20.742	15.439	-9.832	-10.673	0.121

Interaction energy analysis for fragmet #1(A:434:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.843 / q_NPA : -0.933

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	436	ARG	1	0.833	0.879	3.841	-37.972	-36.292	-0.006	-0.704	-0.971	0.003
4	A	437	ARG	1	0.866	0.936	1.775	-114.490	-112.465	10.887	-6.887	-6.024	0.086
5	A	438	LYS	1	0.857	0.927	2.184	-76.231	-75.003	4.560	-2.187	-3.600	0.032
6	A	439	VAL	0	0.015	0.026	5.772	-7.359	-7.290	-0.001	-0.005	-0.062	0.000
7	A	440	ILE	0	0.002	-0.005	7.998	-3.766	-3.766	0.000	0.000	0.000	0.000
8	A	441	TYR	0	0.031	0.029	8.067	-3.317	-3.317	0.000	0.000	0.000	0.000
9	A	442	PHE	0	0.064	0.030	9.526	-3.724	-3.724	0.000	0.000	0.000	0.000
10	A	443	ARG	1	0.760	0.856	11.337	-23.442	-23.442	0.000	0.000	0.000	0.000
11	A	444	SER	0	-0.074	-0.047	12.914	-2.143	-2.143	0.000	0.000	0.000	0.000
12	A	445	GLN	0	-0.047	-0.011	12.539	-2.452	-2.452	0.000	0.000	0.000	0.000
13	A	446	PRO	0	0.000	-0.021	16.133	-0.926	-0.926	0.000	0.000	0.000	0.000
14	A	447	ALA	0	0.001	0.002	18.232	-0.742	-0.742	0.000	0.000	0.000	0.000
15	A	448	LEU	0	0.028	0.017	15.135	-0.592	-0.592	0.000	0.000	0.000	0.000
16	A	449	ARG	1	0.834	0.945	19.083	-14.479	-14.479	0.000	0.000	0.000	0.000
17	A	450	ILE	0	-0.015	-0.013	21.867	-0.452	-0.452	0.000	0.000	0.000	0.000
18	A	451	LEU	0	-0.007	0.008	24.674	-0.211	-0.211	0.000	0.000	0.000	0.000
19	A	452	PRO	0	0.008	-0.005	27.695	-0.154	-0.154	0.000	0.000	0.000	0.000
20	A	453	GLY	0	0.024	0.010	30.984	-0.192	-0.192	0.000	0.000	0.000	0.000
21	A	454	GLN	0	-0.032	-0.031	31.945	0.149	0.149	0.000	0.000	0.000	0.000
22	A	455	CYS	0	-0.025	0.008	30.830	-0.180	-0.180	0.000	0.000	0.000	0.000
23	A	456	HIS	0	-0.034	-0.032	32.851	0.014	0.014	0.000	0.000	0.000	0.000
24	A	457	ILE	0	0.018	0.011	31.242	-0.075	-0.075	0.000	0.000	0.000	0.000
25	A	458	LYS	1	0.921	0.957	35.337	-7.748	-7.748	0.000	0.000	0.000	0.000
26	A	459	VAL	0	0.028	0.016	35.422	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	460	ARG	1	0.828	0.872	38.568	-7.483	-7.483	0.000	0.000	0.000	0.000
28	A	461	ARG	1	0.765	0.820	35.437	-8.480	-8.480	0.000	0.000	0.000	0.000
29	A	462	LYS	1	0.907	0.941	38.474	-6.881	-6.881	0.000	0.000	0.000	0.000
30	A	463	ASN	0	-0.040	-0.024	40.349	-0.146	-0.146	0.000	0.000	0.000	0.000
31	A	464	ILE	0	0.041	0.033	32.991	0.053	0.053	0.000	0.000	0.000	0.000
32	A	465	PHE	0	0.053	0.025	33.633	0.222	0.222	0.000	0.000	0.000	0.000
33	A	466	GLU	-1	-0.792	-0.877	35.990	7.588	7.588	0.000	0.000	0.000	0.000
34	A	467	ASP	-1	-0.746	-0.841	38.542	7.828	7.828	0.000	0.000	0.000	0.000
35	A	468	ALA	0	-0.001	-0.013	33.097	0.080	0.080	0.000	0.000	0.000	0.000
36	A	469	TYR	0	0.014	0.009	34.362	0.240	0.240	0.000	0.000	0.000	0.000
37	A	470	GLN	0	-0.001	-0.009	35.485	0.048	0.048	0.000	0.000	0.000	0.000
38	A	471	GLU	-1	-0.814	-0.885	35.648	8.506	8.506	0.000	0.000	0.000	0.000
39	A	472	ILE	0	-0.034	-0.013	29.859	0.131	0.131	0.000	0.000	0.000	0.000
40	A	473	MET	0	0.014	0.018	32.508	0.339	0.339	0.000	0.000	0.000	0.000
41	A	474	ARG	1	0.791	0.906	34.494	-8.601	-8.601	0.000	0.000	0.000	0.000
42	A	475	GLN	0	-0.066	-0.037	33.140	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	476	THR	0	0.013	-0.003	32.267	0.238	0.238	0.000	0.000	0.000	0.000
44	A	477	PRO	0	0.069	0.015	26.847	0.063	0.063	0.000	0.000	0.000	0.000
45	A	478	GLU	-1	-0.853	-0.932	27.668	11.817	11.817	0.000	0.000	0.000	0.000
46	A	479	ASP	-1	-0.820	-0.903	29.390	9.621	9.621	0.000	0.000	0.000	0.000
47	A	480	LEU	0	0.032	0.008	27.855	0.042	0.042	0.000	0.000	0.000	0.000
48	A	481	LYS	1	0.881	0.972	23.786	-12.372	-12.372	0.000	0.000	0.000	0.000
49	A	482	LYS	1	0.787	0.937	26.221	-9.465	-9.465	0.000	0.000	0.000	0.000
50	A	483	ARG	1	0.923	0.950	27.802	-10.305	-10.305	0.000	0.000	0.000	0.000
51	A	484	LEU	0	0.002	0.009	26.692	-0.385	-0.385	0.000	0.000	0.000	0.000
52	A	485	MET	0	-0.090	-0.030	29.293	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	486	ILE	0	0.041	0.022	29.286	-0.147	-0.147	0.000	0.000	0.000	0.000
54	A	487	LYS	1	0.829	0.914	33.445	-7.924	-7.924	0.000	0.000	0.000	0.000
55	A	488	PHE	0	0.092	0.054	33.719	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	489	ASP	-1	-0.911	-0.970	38.499	7.509	7.509	0.000	0.000	0.000	0.000
57	A	490	GLY	0	-0.069	-0.042	42.234	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	491	GLU	-1	-0.819	-0.871	38.497	8.098	8.098	0.000	0.000	0.000	0.000
59	A	492	GLU	-1	-0.968	-0.993	40.452	7.517	7.517	0.000	0.000	0.000	0.000
60	A	493	GLY	0	0.028	0.000	36.896	0.139	0.139	0.000	0.000	0.000	0.000
61	A	494	LEU	0	-0.037	-0.002	35.748	0.209	0.209	0.000	0.000	0.000	0.000
62	A	495	ASP	-1	-0.833	-0.919	31.222	10.338	10.338	0.000	0.000	0.000	0.000
63	A	496	TYR	0	0.052	-0.001	30.818	0.194	0.194	0.000	0.000	0.000	0.000
64	A	497	GLY	0	-0.016	-0.007	27.686	0.256	0.256	0.000	0.000	0.000	0.000
65	A	498	GLY	0	-0.030	-0.006	27.819	0.374	0.374	0.000	0.000	0.000	0.000
66	A	499	VAL	0	0.047	0.032	29.985	0.035	0.035	0.000	0.000	0.000	0.000
67	A	500	SER	0	-0.056	-0.024	26.987	0.228	0.228	0.000	0.000	0.000	0.000
68	A	501	ARG	1	0.956	0.939	24.422	-11.501	-11.501	0.000	0.000	0.000	0.000
69	A	502	GLU	-1	-0.799	-0.863	26.946	9.273	9.273	0.000	0.000	0.000	0.000
70	A	503	PHE	0	0.008	0.005	28.890	-0.128	-0.128	0.000	0.000	0.000	0.000
71	A	504	PHE	0	0.020	-0.004	25.150	-0.074	-0.074	0.000	0.000	0.000	0.000
72	A	505	PHE	0	0.023	0.039	26.250	0.148	0.148	0.000	0.000	0.000	0.000
73	A	506	LEU	0	-0.022	-0.020	27.730	-0.098	-0.098	0.000	0.000	0.000	0.000
74	A	507	LEU	0	0.008	0.012	29.557	-0.135	-0.135	0.000	0.000	0.000	0.000
75	A	508	SER	0	-0.021	-0.031	26.160	-0.117	-0.117	0.000	0.000	0.000	0.000
76	A	509	HIS	1	0.816	0.889	27.043	-10.738	-10.738	0.000	0.000	0.000	0.000
77	A	510	GLU	-1	-0.859	-0.913	30.304	8.512	8.512	0.000	0.000	0.000	0.000
78	A	511	MET	0	-0.082	-0.025	26.789	-0.102	-0.102	0.000	0.000	0.000	0.000
79	A	512	PHE	0	-0.010	-0.017	24.772	0.077	0.077	0.000	0.000	0.000	0.000
80	A	513	ASN	0	0.010	0.025	29.852	-0.022	-0.022	0.000	0.000	0.000	0.000
81	A	514	PRO	0	0.068	0.025	31.930	-0.163	-0.163	0.000	0.000	0.000	0.000
82	A	515	PHE	0	-0.031	-0.005	34.135	-0.189	-0.189	0.000	0.000	0.000	0.000
83	A	516	TYR	0	-0.084	-0.052	34.984	-0.298	-0.298	0.000	0.000	0.000	0.000
84	A	517	CYS	0	-0.066	-0.029	34.996	-0.062	-0.062	0.000	0.000	0.000	0.000
85	A	518	LEU	0	0.013	0.018	31.546	0.071	0.071	0.000	0.000	0.000	0.000
86	A	519	PHE	0	0.017	-0.017	24.770	0.254	0.254	0.000	0.000	0.000	0.000
87	A	520	GLU	-1	-0.904	-0.962	29.538	9.194	9.194	0.000	0.000	0.000	0.000
88	A	521	TYR	0	-0.007	-0.008	28.863	0.245	0.245	0.000	0.000	0.000	0.000
89	A	522	SER	0	-0.027	-0.016	25.445	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	523	ALA	0	0.003	0.003	27.400	-0.337	-0.337	0.000	0.000	0.000	0.000
91	A	524	TYR	0	0.024	0.009	21.192	-0.110	-0.110	0.000	0.000	0.000	0.000
92	A	525	ASP	-1	-0.743	-0.829	24.400	11.933	11.933	0.000	0.000	0.000	0.000
93	A	526	ASN	0	-0.004	-0.007	27.876	0.032	0.032	0.000	0.000	0.000	0.000
94	A	527	TYR	0	-0.043	-0.040	23.580	-0.342	-0.342	0.000	0.000	0.000	0.000
95	A	528	THR	0	-0.087	-0.040	21.855	0.485	0.485	0.000	0.000	0.000	0.000
96	A	529	ILE	0	-0.067	-0.029	24.065	-0.499	-0.499	0.000	0.000	0.000	0.000
97	A	530	GLN	0	-0.029	-0.031	24.199	0.868	0.868	0.000	0.000	0.000	0.000
98	A	531	ILE	0	-0.010	-0.002	25.908	-0.294	-0.294	0.000	0.000	0.000	0.000
99	A	532	ASN	0	0.043	0.020	28.555	-0.179	-0.179	0.000	0.000	0.000	0.000
100	A	533	PRO	0	0.016	0.004	31.810	-0.053	-0.053	0.000	0.000	0.000	0.000
101	A	534	ASN	0	-0.017	-0.013	33.752	-0.223	-0.223	0.000	0.000	0.000	0.000
102	A	535	SER	0	0.010	-0.018	33.982	-0.198	-0.198	0.000	0.000	0.000	0.000
103	A	536	GLY	0	-0.049	-0.028	36.128	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	537	ILE	0	-0.049	-0.015	38.776	-0.223	-0.223	0.000	0.000	0.000	0.000
105	A	538	ASN	0	-0.040	-0.002	38.356	-0.380	-0.380	0.000	0.000	0.000	0.000
106	A	539	PRO	0	0.038	0.011	39.539	0.204	0.204	0.000	0.000	0.000	0.000
107	A	540	GLU	-1	-0.928	-0.975	39.536	7.738	7.738	0.000	0.000	0.000	0.000
108	A	541	HIS	0	0.064	0.047	35.239	0.435	0.435	0.000	0.000	0.000	0.000
109	A	542	LEU	0	0.016	0.018	33.189	0.301	0.301	0.000	0.000	0.000	0.000
110	A	543	ASN	0	0.024	-0.007	32.596	0.488	0.488	0.000	0.000	0.000	0.000
111	A	544	TYR	0	-0.006	0.005	33.124	0.251	0.251	0.000	0.000	0.000	0.000
112	A	545	PHE	0	0.022	0.010	28.893	0.315	0.315	0.000	0.000	0.000	0.000
113	A	546	LYS	1	0.795	0.906	28.331	-10.169	-10.169	0.000	0.000	0.000	0.000
114	A	547	PHE	0	0.005	-0.017	28.414	0.404	0.404	0.000	0.000	0.000	0.000
115	A	548	ILE	0	0.016	-0.008	26.100	0.327	0.327	0.000	0.000	0.000	0.000
116	A	549	GLY	0	0.038	0.036	24.306	0.478	0.478	0.000	0.000	0.000	0.000
117	A	550	ARG	1	0.779	0.861	23.881	-10.046	-10.046	0.000	0.000	0.000	0.000
118	A	551	VAL	0	-0.047	-0.021	25.280	0.374	0.374	0.000	0.000	0.000	0.000
119	A	552	VAL	0	0.048	0.011	20.387	0.358	0.358	0.000	0.000	0.000	0.000
120	A	553	GLY	0	0.037	0.014	20.512	0.826	0.826	0.000	0.000	0.000	0.000
121	A	554	LEU	0	-0.064	-0.028	21.188	0.518	0.518	0.000	0.000	0.000	0.000
122	A	555	GLY	0	0.026	0.013	22.018	0.073	0.073	0.000	0.000	0.000	0.000
123	A	556	VAL	0	0.063	0.047	15.934	0.454	0.454	0.000	0.000	0.000	0.000
124	A	557	PHE	0	0.012	0.020	18.269	0.673	0.673	0.000	0.000	0.000	0.000
125	A	558	HIS	1	0.745	0.867	20.060	-12.969	-12.969	0.000	0.000	0.000	0.000
126	A	559	ARG	1	0.899	0.943	17.450	-18.027	-18.027	0.000	0.000	0.000	0.000
127	A	560	ARG	1	0.851	0.933	19.237	-13.551	-13.551	0.000	0.000	0.000	0.000
128	A	561	PHE	0	0.000	0.021	14.784	-0.073	-0.073	0.000	0.000	0.000	0.000
129	A	562	LEU	0	-0.022	-0.002	19.781	-0.875	-0.875	0.000	0.000	0.000	0.000
130	A	563	ASP	-1	-0.795	-0.848	20.701	12.681	12.681	0.000	0.000	0.000	0.000
131	A	564	ALA	0	-0.017	-0.018	21.207	-0.574	-0.574	0.000	0.000	0.000	0.000
132	A	565	PHE	0	-0.004	0.018	16.698	0.623	0.623	0.000	0.000	0.000	0.000
133	A	566	PHE	0	0.008	-0.008	19.401	-0.741	-0.741	0.000	0.000	0.000	0.000
134	A	567	VAL	0	0.076	0.039	19.760	0.506	0.506	0.000	0.000	0.000	0.000
135	A	568	GLY	0	0.032	0.008	17.697	0.426	0.426	0.000	0.000	0.000	0.000
136	A	569	ALA	0	0.034	0.009	18.019	0.704	0.704	0.000	0.000	0.000	0.000
137	A	570	LEU	0	0.027	0.019	20.322	0.131	0.131	0.000	0.000	0.000	0.000
138	A	571	TYR	0	-0.002	-0.015	15.015	0.334	0.334	0.000	0.000	0.000	0.000
139	A	572	LYS	1	0.840	0.900	15.861	-15.944	-15.944	0.000	0.000	0.000	0.000
140	A	573	MET	0	-0.013	0.010	17.063	0.254	0.254	0.000	0.000	0.000	0.000
141	A	574	MET	0	-0.042	-0.022	17.151	-0.144	-0.144	0.000	0.000	0.000	0.000
142	A	575	LEU	0	-0.048	0.006	11.903	0.297	0.297	0.000	0.000	0.000	0.000
143	A	576	ARG	1	0.858	0.938	15.320	-15.801	-15.801	0.000	0.000	0.000	0.000
144	A	577	LYS	1	0.866	0.922	11.492	-23.261	-23.261	0.000	0.000	0.000	0.000
145	A	578	LYS	1	0.932	0.967	17.164	-13.982	-13.982	0.000	0.000	0.000	0.000
146	A	579	VAL	0	0.047	0.028	19.256	0.669	0.669	0.000	0.000	0.000	0.000
147	A	580	VAL	0	-0.076	-0.051	20.497	-0.478	-0.478	0.000	0.000	0.000	0.000
148	A	581	LEU	0	0.104	0.050	23.207	0.076	0.076	0.000	0.000	0.000	0.000
149	A	582	GLN	0	0.051	0.012	21.712	-0.168	-0.168	0.000	0.000	0.000	0.000
150	A	583	ASP	-1	-0.804	-0.887	19.613	15.295	15.295	0.000	0.000	0.000	0.000
151	A	584	MET	0	-0.002	0.007	22.525	-0.021	-0.021	0.000	0.000	0.000	0.000
152	A	585	GLU	-1	-0.830	-0.872	24.356	11.333	11.333	0.000	0.000	0.000	0.000
153	A	586	GLY	0	0.039	-0.011	23.888	-0.258	-0.258	0.000	0.000	0.000	0.000
154	A	587	VAL	0	-0.097	-0.039	24.745	-0.085	-0.085	0.000	0.000	0.000	0.000
155	A	588	ASP	-1	-0.852	-0.946	27.148	8.957	8.957	0.000	0.000	0.000	0.000
156	A	589	ALA	0	0.069	0.035	29.348	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	590	GLU	-1	-0.934	-0.961	30.376	8.227	8.227	0.000	0.000	0.000	0.000
158	A	591	VAL	0	0.041	0.023	32.276	-0.139	-0.139	0.000	0.000	0.000	0.000
159	A	592	TYR	0	-0.093	-0.070	25.665	-0.015	-0.015	0.000	0.000	0.000	0.000
160	A	593	ASN	0	-0.020	-0.019	30.689	0.175	0.175	0.000	0.000	0.000	0.000
161	A	594	SER	0	-0.013	-0.004	33.013	-0.220	-0.220	0.000	0.000	0.000	0.000
162	A	595	LEU	0	0.005	0.000	31.318	-0.135	-0.135	0.000	0.000	0.000	0.000
163	A	596	ASN	0	-0.018	-0.008	29.010	0.054	0.054	0.000	0.000	0.000	0.000
164	A	597	TRP	0	0.043	0.021	32.783	-0.141	-0.141	0.000	0.000	0.000	0.000
165	A	598	MET	0	0.004	0.005	36.332	-0.157	-0.157	0.000	0.000	0.000	0.000
166	A	599	LEU	0	-0.079	-0.035	31.139	-0.132	-0.132	0.000	0.000	0.000	0.000
167	A	600	GLU	-1	-1.011	-0.989	32.413	9.280	9.280	0.000	0.000	0.000	0.000
168	A	601	ASN	0	-0.071	-0.036	36.391	-0.102	-0.102	0.000	0.000	0.000	0.000
169	A	602	SER	0	-0.100	-0.065	40.027	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	603	ILE	0	0.056	0.007	40.565	-0.032	-0.032	0.000	0.000	0.000	0.000
171	A	604	ASP	-1	-0.820	-0.898	43.671	6.796	6.796	0.000	0.000	0.000	0.000
172	A	605	GLY	0	-0.051	-0.022	46.829	-0.096	-0.096	0.000	0.000	0.000	0.000
173	A	606	VAL	0	-0.109	-0.052	45.547	-0.106	-0.106	0.000	0.000	0.000	0.000
174	A	607	LEU	0	-0.037	-0.028	41.634	0.001	0.001	0.000	0.000	0.000	0.000
175	A	608	ASP	-1	-0.958	-0.956	45.733	6.420	6.420	0.000	0.000	0.000	0.000
176	A	609	LEU	0	0.057	0.017	40.646	0.081	0.081	0.000	0.000	0.000	0.000
177	A	610	THR	0	0.060	0.046	43.723	0.009	0.009	0.000	0.000	0.000	0.000
178	A	611	PHE	0	-0.033	-0.011	37.805	0.248	0.248	0.000	0.000	0.000	0.000
179	A	612	SER	0	-0.072	-0.046	40.634	0.005	0.005	0.000	0.000	0.000	0.000
180	A	613	ALA	0	0.010	0.008	37.440	0.086	0.086	0.000	0.000	0.000	0.000
181	A	614	ASP	-1	-0.890	-0.940	39.432	7.180	7.180	0.000	0.000	0.000	0.000
182	A	615	ASP	-1	-0.871	-0.938	37.932	8.639	8.639	0.000	0.000	0.000	0.000
183	A	616	GLU	-1	-0.846	-0.926	38.972	7.247	7.247	0.000	0.000	0.000	0.000
184	A	617	ARG	1	0.852	0.904	39.433	-7.045	-7.045	0.000	0.000	0.000	0.000
185	A	618	PHE	0	-0.038	-0.014	39.729	-0.173	-0.173	0.000	0.000	0.000	0.000
186	A	619	GLY	0	-0.036	-0.014	43.508	-0.189	-0.189	0.000	0.000	0.000	0.000
187	A	620	GLU	-1	-0.920	-0.930	45.254	6.747	6.747	0.000	0.000	0.000	0.000
188	A	621	VAL	0	0.040	0.011	43.228	0.166	0.166	0.000	0.000	0.000	0.000
189	A	622	VAL	0	-0.029	-0.003	42.175	-0.171	-0.171	0.000	0.000	0.000	0.000
190	A	623	THR	0	0.019	0.017	42.357	0.106	0.106	0.000	0.000	0.000	0.000
191	A	624	VAL	0	-0.021	-0.012	38.000	-0.064	-0.064	0.000	0.000	0.000	0.000
192	A	625	ASP	-1	-0.849	-0.920	40.637	7.231	7.231	0.000	0.000	0.000	0.000
193	A	626	LEU	0	-0.017	-0.004	35.352	0.156	0.156	0.000	0.000	0.000	0.000
194	A	627	LYS	1	0.813	0.899	36.724	-7.802	-7.802	0.000	0.000	0.000	0.000
195	A	628	PRO	0	-0.006	-0.027	39.123	-0.157	-0.157	0.000	0.000	0.000	0.000
196	A	629	ASP	-1	-0.868	-0.931	42.241	6.602	6.602	0.000	0.000	0.000	0.000
197	A	630	GLY	0	0.040	0.027	42.337	-0.084	-0.084	0.000	0.000	0.000	0.000
198	A	631	ARG	1	0.842	0.907	43.241	-7.000	-7.000	0.000	0.000	0.000	0.000
199	A	632	ASN	0	-0.111	-0.062	45.625	-0.180	-0.180	0.000	0.000	0.000	0.000
200	A	633	ILE	0	-0.059	-0.024	43.642	-0.076	-0.076	0.000	0.000	0.000	0.000
201	A	634	GLU	-1	-0.914	-0.953	44.596	6.604	6.604	0.000	0.000	0.000	0.000
202	A	635	VAL	0	-0.040	-0.035	39.984	0.109	0.109	0.000	0.000	0.000	0.000
203	A	636	THR	0	0.015	0.005	42.451	-0.092	-0.092	0.000	0.000	0.000	0.000
204	A	637	ASP	-1	-0.747	-0.875	41.271	7.593	7.593	0.000	0.000	0.000	0.000
205	A	638	GLY	0	-0.073	-0.030	40.467	0.182	0.182	0.000	0.000	0.000	0.000
206	A	639	ASN	0	-0.046	-0.021	39.383	0.234	0.234	0.000	0.000	0.000	0.000
207	A	640	LYS	1	0.897	0.950	37.231	-7.751	-7.751	0.000	0.000	0.000	0.000
208	A	641	LYS	1	0.957	0.972	33.175	-8.974	-8.974	0.000	0.000	0.000	0.000
209	A	642	GLU	-1	-0.806	-0.879	33.185	8.640	8.640	0.000	0.000	0.000	0.000
210	A	643	TYR	0	0.022	0.022	34.219	0.266	0.266	0.000	0.000	0.000	0.000
211	A	644	VAL	0	0.064	0.026	30.776	0.137	0.137	0.000	0.000	0.000	0.000
212	A	645	GLU	-1	-0.994	-0.983	28.679	10.961	10.961	0.000	0.000	0.000	0.000
213	A	646	LEU	0	-0.024	-0.025	30.274	0.258	0.258	0.000	0.000	0.000	0.000
214	A	647	TYR	0	0.059	0.026	32.437	0.181	0.181	0.000	0.000	0.000	0.000
215	A	648	THR	0	-0.061	-0.053	26.650	0.184	0.184	0.000	0.000	0.000	0.000
216	A	649	GLN	0	-0.079	-0.042	25.146	0.499	0.499	0.000	0.000	0.000	0.000
217	A	650	TRP	0	0.057	0.040	28.944	0.205	0.205	0.000	0.000	0.000	0.000
218	A	651	ARG	1	0.871	0.944	29.591	-10.056	-10.056	0.000	0.000	0.000	0.000
219	A	652	ILE	0	-0.049	-0.028	24.221	0.140	0.140	0.000	0.000	0.000	0.000
220	A	653	VAL	0	0.019	-0.002	24.707	0.324	0.324	0.000	0.000	0.000	0.000
221	A	654	ASP	-1	-0.903	-0.950	27.317	10.128	10.128	0.000	0.000	0.000	0.000
222	A	655	ARG	1	0.845	0.907	30.813	-9.024	-9.024	0.000	0.000	0.000	0.000
223	A	656	VAL	0	0.010	0.012	27.537	-0.144	-0.144	0.000	0.000	0.000	0.000
224	A	657	GLN	0	-0.025	-0.014	26.277	0.310	0.310	0.000	0.000	0.000	0.000
225	A	658	GLU	-1	-0.958	-0.983	29.115	9.134	9.134	0.000	0.000	0.000	0.000
226	A	659	GLN	0	0.047	0.020	30.141	0.252	0.252	0.000	0.000	0.000	0.000
227	A	660	PHE	0	0.032	0.006	21.175	0.254	0.254	0.000	0.000	0.000	0.000
228	A	661	LYS	1	0.917	0.957	25.593	-10.261	-10.261	0.000	0.000	0.000	0.000
229	A	662	ALA	0	0.000	0.008	27.098	0.200	0.200	0.000	0.000	0.000	0.000
230	A	663	PHE	0	0.018	0.004	21.389	0.120	0.120	0.000	0.000	0.000	0.000
231	A	664	MET	0	-0.001	0.001	18.820	0.325	0.325	0.000	0.000	0.000	0.000
232	A	665	ASP	-1	-0.864	-0.899	23.467	11.257	11.257	0.000	0.000	0.000	0.000
233	A	666	GLY	0	0.012	0.001	25.855	0.042	0.042	0.000	0.000	0.000	0.000
234	A	667	PHE	0	-0.023	-0.012	16.858	0.302	0.302	0.000	0.000	0.000	0.000
235	A	668	ASN	0	-0.057	-0.063	18.976	-0.016	-0.016	0.000	0.000	0.000	0.000
236	A	669	GLU	-1	-0.808	-0.862	21.750	10.988	10.988	0.000	0.000	0.000	0.000
237	A	670	LEU	0	-0.089	-0.064	22.313	-0.187	-0.187	0.000	0.000	0.000	0.000
238	A	671	ILE	0	-0.053	-0.023	16.029	0.635	0.635	0.000	0.000	0.000	0.000
239	A	672	PRO	0	0.002	0.013	17.673	-0.177	-0.177	0.000	0.000	0.000	0.000
240	A	673	GLU	-1	-0.756	-0.894	16.436	18.761	18.761	0.000	0.000	0.000	0.000
241	A	674	ASP	-1	-0.935	-0.968	15.124	19.482	19.482	0.000	0.000	0.000	0.000
242	A	675	LEU	0	-0.049	-0.024	12.671	1.782	1.782	0.000	0.000	0.000	0.000
243	A	676	VAL	0	0.014	0.006	11.323	2.591	2.591	0.000	0.000	0.000	0.000
244	A	677	THR	0	-0.017	-0.018	11.317	1.685	1.685	0.000	0.000	0.000	0.000
245	A	678	VAL	0	-0.068	-0.012	6.161	1.769	1.769	0.000	0.000	0.000	0.000
246	A	679	PHE	0	-0.073	-0.050	6.345	7.247	7.247	0.000	0.000	0.000	0.000
247	A	680	ASP	-1	-0.828	-0.910	6.514	31.469	31.469	0.000	0.000	0.000	0.000
248	A	681	GLU	-1	-0.768	-0.909	9.102	22.167	22.167	0.000	0.000	0.000	0.000
249	A	682	ARG	1	0.859	0.940	9.099	-24.625	-24.625	0.000	0.000	0.000	0.000
250	A	683	GLU	-1	-0.803	-0.896	4.140	50.667	50.728	0.000	-0.047	-0.013	0.000
251	A	684	LEU	0	-0.030	-0.009	8.909	-1.015	-1.015	0.000	0.000	0.000	0.000
252	A	685	GLU	-1	-0.689	-0.796	12.090	16.395	16.395	0.000	0.000	0.000	0.000
253	A	686	LEU	0	-0.012	-0.003	8.631	-0.825	-0.825	0.000	0.000	0.000	0.000
254	A	687	LEU	0	-0.103	-0.044	11.360	-0.903	-0.903	0.000	0.000	0.000	0.000
255	A	688	ILE	0	-0.012	-0.015	12.904	-1.084	-1.084	0.000	0.000	0.000	0.000
256	A	689	GLY	0	0.027	0.011	15.946	-0.945	-0.945	0.000	0.000	0.000	0.000
257	A	690	GLY	0	-0.057	-0.025	14.685	-0.820	-0.820	0.000	0.000	0.000	0.000
258	A	691	ILE	0	-0.027	-0.032	9.381	0.600	0.600	0.000	0.000	0.000	0.000
259	A	692	ALA	0	-0.002	0.005	13.888	-0.518	-0.518	0.000	0.000	0.000	0.000
260	A	693	GLU	-1	-0.913	-0.948	15.898	15.687	15.687	0.000	0.000	0.000	0.000
261	A	694	ILE	0	-0.023	-0.016	15.597	-0.708	-0.708	0.000	0.000	0.000	0.000
262	A	695	ASP	-1	-0.841	-0.910	19.212	11.084	11.084	0.000	0.000	0.000	0.000
263	A	696	ILE	0	0.033	-0.009	18.260	-0.150	-0.150	0.000	0.000	0.000	0.000
264	A	697	GLU	-1	-0.851	-0.924	22.294	9.803	9.803	0.000	0.000	0.000	0.000
265	A	698	ASP	-1	-0.854	-0.930	25.406	10.088	10.088	0.000	0.000	0.000	0.000
266	A	699	TRP	0	0.001	0.003	17.142	0.039	0.039	0.000	0.000	0.000	0.000
267	A	700	LYS	1	0.856	0.923	24.219	-10.587	-10.587	0.000	0.000	0.000	0.000
268	A	701	LYS	1	0.819	0.906	26.219	-9.837	-9.837	0.000	0.000	0.000	0.000
269	A	702	HIS	0	-0.114	-0.047	27.869	-0.690	-0.690	0.000	0.000	0.000	0.000
270	A	703	THR	0	-0.038	-0.015	25.771	0.318	0.318	0.000	0.000	0.000	0.000
271	A	704	ASP	-1	-0.882	-0.921	27.999	8.719	8.719	0.000	0.000	0.000	0.000
272	A	705	TYR	0	-0.010	-0.039	26.993	0.443	0.443	0.000	0.000	0.000	0.000
273	A	706	ARG	1	0.867	0.917	30.696	-9.017	-9.017	0.000	0.000	0.000	0.000
274	A	707	GLY	0	-0.014	-0.008	31.783	0.177	0.177	0.000	0.000	0.000	0.000
275	A	708	TYR	0	-0.039	-0.042	27.445	-0.084	-0.084	0.000	0.000	0.000	0.000
276	A	709	GLN	0	-0.077	-0.048	32.307	-0.343	-0.343	0.000	0.000	0.000	0.000
277	A	710	GLU	-1	-0.793	-0.872	29.241	9.857	9.857	0.000	0.000	0.000	0.000
278	A	711	SER	0	-0.021	-0.008	30.162	0.165	0.165	0.000	0.000	0.000	0.000
279	A	712	ASP	-1	-0.823	-0.911	30.687	8.735	8.735	0.000	0.000	0.000	0.000
280	A	713	GLU	-1	-0.883	-0.948	28.405	9.784	9.784	0.000	0.000	0.000	0.000
281	A	714	VAL	0	0.029	0.010	25.073	0.322	0.322	0.000	0.000	0.000	0.000
282	A	715	ILE	0	0.009	0.018	24.830	0.489	0.489	0.000	0.000	0.000	0.000
283	A	716	GLN	0	-0.034	-0.032	24.932	0.512	0.512	0.000	0.000	0.000	0.000
284	A	717	TRP	0	-0.033	-0.014	22.778	0.591	0.591	0.000	0.000	0.000	0.000
285	A	718	PHE	0	0.040	0.023	19.847	0.686	0.686	0.000	0.000	0.000	0.000
286	A	719	TRP	0	0.051	0.008	19.964	0.802	0.802	0.000	0.000	0.000	0.000
287	A	720	LYS	1	0.809	0.917	20.469	-12.451	-12.451	0.000	0.000	0.000	0.000
288	A	721	CYS	0	-0.011	0.008	15.594	0.733	0.733	0.000	0.000	0.000	0.000
289	A	722	VAL	0	-0.004	0.001	15.974	0.896	0.896	0.000	0.000	0.000	0.000
290	A	723	SER	0	-0.039	-0.037	16.285	0.466	0.466	0.000	0.000	0.000	0.000
291	A	724	GLU	-1	-0.848	-0.888	16.148	14.450	14.450	0.000	0.000	0.000	0.000
292	A	725	TRP	0	-0.031	-0.007	11.426	0.647	0.647	0.000	0.000	0.000	0.000
293	A	726	ASP	-1	-0.792	-0.901	8.981	25.421	25.421	0.000	0.000	0.000	0.000
294	A	727	ASN	0	-0.005	-0.030	11.871	-0.528	-0.528	0.000	0.000	0.000	0.000
295	A	728	GLU	-1	-0.818	-0.894	4.846	37.326	37.333	-0.001	-0.002	-0.003	0.000
296	A	729	GLN	0	0.021	0.003	7.667	-1.412	-1.412	0.000	0.000	0.000	0.000
297	A	730	ARG	1	0.874	0.948	9.675	-17.106	-17.106	0.000	0.000	0.000	0.000
298	A	731	ALA	0	0.032	0.013	11.371	-0.801	-0.801	0.000	0.000	0.000	0.000
299	A	732	ARG	1	0.806	0.870	4.945	-33.218	-33.218	0.000	0.000	0.000	0.000
300	A	733	LEU	0	0.006	0.016	11.389	-0.601	-0.601	0.000	0.000	0.000	0.000
301	A	734	LEU	0	-0.019	0.000	14.392	-0.852	-0.852	0.000	0.000	0.000	0.000
302	A	735	GLN	0	-0.054	-0.033	11.604	0.293	0.293	0.000	0.000	0.000	0.000
303	A	736	PHE	0	-0.024	-0.005	14.619	-0.624	-0.624	0.000	0.000	0.000	0.000
304	A	737	THR	0	-0.064	-0.046	16.259	-0.791	-0.791	0.000	0.000	0.000	0.000
305	A	738	THR	0	-0.001	-0.023	19.132	-0.595	-0.595	0.000	0.000	0.000	0.000
306	A	739	GLY	0	0.020	0.038	18.987	-0.456	-0.456	0.000	0.000	0.000	0.000
307	A	740	THR	0	-0.059	-0.032	17.371	0.500	0.500	0.000	0.000	0.000	0.000
308	A	741	SER	0	-0.057	-0.049	14.256	-0.191	-0.191	0.000	0.000	0.000	0.000
309	A	742	ARG	1	0.808	0.885	16.400	-12.583	-12.583	0.000	0.000	0.000	0.000
310	A	743	ILE	0	0.018	0.006	19.436	-0.359	-0.359	0.000	0.000	0.000	0.000
311	A	744	PRO	0	-0.004	0.005	21.918	-0.111	-0.111	0.000	0.000	0.000	0.000
312	A	745	VAL	0	0.005	-0.002	25.694	0.045	0.045	0.000	0.000	0.000	0.000
313	A	746	ASN	0	-0.091	-0.045	27.683	-0.069	-0.069	0.000	0.000	0.000	0.000
314	A	747	GLY	0	0.045	0.025	25.921	-0.271	-0.271	0.000	0.000	0.000	0.000
315	A	748	PHE	0	0.009	-0.026	20.304	-0.058	-0.058	0.000	0.000	0.000	0.000
316	A	749	LYS	1	0.783	0.912	26.236	-9.328	-9.328	0.000	0.000	0.000	0.000
317	A	750	ASP	-1	-0.852	-0.928	28.943	9.055	9.055	0.000	0.000	0.000	0.000
318	A	751	LEU	0	-0.025	0.003	23.053	0.124	0.124	0.000	0.000	0.000	0.000
319	A	752	GLN	0	-0.060	-0.044	26.760	-0.604	-0.604	0.000	0.000	0.000	0.000
320	A	753	GLY	0	0.066	0.040	26.811	0.430	0.430	0.000	0.000	0.000	0.000
321	A	754	SER	0	0.014	0.001	28.865	-0.078	-0.078	0.000	0.000	0.000	0.000
322	A	755	ASP	-1	-0.849	-0.878	30.714	8.694	8.694	0.000	0.000	0.000	0.000
323	A	756	GLY	0	0.006	0.014	32.570	-0.324	-0.324	0.000	0.000	0.000	0.000
324	A	757	PRO	0	-0.023	-0.017	31.437	0.267	0.267	0.000	0.000	0.000	0.000
325	A	758	ARG	1	0.754	0.850	28.920	-9.123	-9.123	0.000	0.000	0.000	0.000
326	A	759	ARG	1	0.928	0.966	27.980	-8.639	-8.639	0.000	0.000	0.000	0.000
327	A	760	PHE	0	0.074	0.043	20.152	0.102	0.102	0.000	0.000	0.000	0.000
328	A	761	THR	0	-0.023	-0.014	25.563	-0.493	-0.493	0.000	0.000	0.000	0.000
329	A	762	ILE	0	-0.007	0.011	23.756	0.342	0.342	0.000	0.000	0.000	0.000
330	A	763	GLU	-1	-0.832	-0.911	26.461	8.727	8.727	0.000	0.000	0.000	0.000
331	A	764	LYS	1	0.891	0.971	27.706	-8.513	-8.513	0.000	0.000	0.000	0.000
332	A	765	ALA	0	-0.010	-0.010	28.508	-0.343	-0.343	0.000	0.000	0.000	0.000
333	A	766	GLY	0	0.030	0.024	27.819	0.363	0.363	0.000	0.000	0.000	0.000
334	A	767	GLU	-1	-0.909	-0.967	28.839	9.038	9.038	0.000	0.000	0.000	0.000
335	A	768	VAL	0	0.012	-0.004	26.837	0.400	0.400	0.000	0.000	0.000	0.000
336	A	769	GLN	0	-0.021	-0.021	25.708	0.684	0.684	0.000	0.000	0.000	0.000
337	A	770	GLN	0	0.044	0.028	24.525	0.184	0.184	0.000	0.000	0.000	0.000
338	A	771	LEU	0	0.017	0.020	17.720	-0.067	-0.067	0.000	0.000	0.000	0.000
339	A	772	PRO	0	-0.006	-0.005	19.010	-0.429	-0.429	0.000	0.000	0.000	0.000
340	A	773	LYS	1	0.934	0.971	20.424	-11.293	-11.293	0.000	0.000	0.000	0.000
341	A	774	SER	0	-0.026	0.010	19.633	-0.504	-0.504	0.000	0.000	0.000	0.000
342	A	775	HIS	0	-0.035	-0.040	22.203	-0.259	-0.259	0.000	0.000	0.000	0.000
343	A	776	THR	0	0.056	0.034	20.809	-0.385	-0.385	0.000	0.000	0.000	0.000
344	A	777	CYS	0	-0.026	-0.009	23.683	-0.142	-0.142	0.000	0.000	0.000	0.000
345	A	778	PHE	0	-0.062	-0.044	26.654	-0.323	-0.323	0.000	0.000	0.000	0.000
346	A	779	ASN	0	-0.032	-0.019	23.844	0.287	0.287	0.000	0.000	0.000	0.000
347	A	780	ARG	1	0.869	0.928	24.849	-10.214	-10.214	0.000	0.000	0.000	0.000
348	A	781	VAL	0	-0.017	-0.019	20.573	0.301	0.301	0.000	0.000	0.000	0.000
349	A	782	ASP	-1	-0.804	-0.886	23.487	10.152	10.152	0.000	0.000	0.000	0.000
350	A	783	LEU	0	0.008	-0.016	21.756	0.528	0.528	0.000	0.000	0.000	0.000
351	A	784	PRO	0	0.050	0.044	24.026	-0.472	-0.472	0.000	0.000	0.000	0.000
352	A	785	GLN	0	-0.021	-0.016	25.887	0.160	0.160	0.000	0.000	0.000	0.000
353	A	786	TYR	0	-0.018	-0.043	22.513	-0.110	-0.110	0.000	0.000	0.000	0.000
354	A	787	VAL	0	0.019	0.000	26.316	-0.125	-0.125	0.000	0.000	0.000	0.000
355	A	788	ASP	-1	-0.863	-0.911	23.821	11.571	11.571	0.000	0.000	0.000	0.000
356	A	789	TYR	0	-0.002	-0.021	18.294	0.513	0.513	0.000	0.000	0.000	0.000
357	A	790	ASP	-1	-0.892	-0.961	19.400	14.092	14.092	0.000	0.000	0.000	0.000
358	A	791	SER	0	-0.064	-0.041	18.889	0.725	0.725	0.000	0.000	0.000	0.000
359	A	792	MET	0	-0.006	0.014	19.828	0.407	0.407	0.000	0.000	0.000	0.000
360	A	793	LYS	1	0.910	0.944	13.811	-16.288	-16.288	0.000	0.000	0.000	0.000
361	A	794	GLN	0	-0.036	0.003	15.109	0.970	0.970	0.000	0.000	0.000	0.000
362	A	795	LYS	1	0.835	0.928	15.594	-11.984	-11.984	0.000	0.000	0.000	0.000
363	A	796	LEU	0	0.027	0.006	15.756	0.277	0.277	0.000	0.000	0.000	0.000
364	A	797	THR	0	-0.025	-0.030	10.328	0.819	0.819	0.000	0.000	0.000	0.000
365	A	798	LEU	0	-0.036	-0.023	11.995	1.201	1.201	0.000	0.000	0.000	0.000
366	A	799	ALA	0	-0.005	0.006	13.941	0.377	0.377	0.000	0.000	0.000	0.000
367	A	800	VAL	0	-0.023	0.001	10.834	-0.031	-0.031	0.000	0.000	0.000	0.000
368	A	801	GLU	-1	-0.820	-0.900	7.546	29.316	29.316	0.000	0.000	0.000	0.000
369	A	802	GLU	-1	-0.961	-0.958	10.558	17.855	17.855	0.000	0.000	0.000	0.000
370	A	803	THR	0	-0.056	-0.022	10.682	0.175	0.175	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:434:ASP)