FMO DATABASE

FMODB ID: V55J1

Calculation Name: 4Z2N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Z2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Y5B9

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	OptH
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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3690636.856408
FMO2-HF: Nuclear repulsion	3580656.369311
FMO2-HF: Total energy	-109980.487097
FMO2-MP2: Total energy	-110300.515308

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:646:VAL)

Summations of interaction energy for fragment #1(A:646:VAL)

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.
-10.551	-4.121	2.12	-3.034	-5.516	-0.018

Interaction energy analysis for fragmet #1(A:646:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.005

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	648	GLN	0	0.018	0.013	2.879	-3.830	-0.234	0.375	-1.685	-2.287	-0.005
4	A	649	ASP	-1	-0.849	-0.913	4.957	-0.465	-0.349	-0.001	-0.005	-0.110	0.000
5	A	650	SER	0	-0.018	-0.022	7.941	0.039	0.039	0.000	0.000	0.000	0.000
6	A	651	LEU	0	-0.034	0.000	11.122	-0.041	-0.041	0.000	0.000	0.000	0.000
7	A	652	VAL	0	-0.025	-0.017	13.473	0.073	0.073	0.000	0.000	0.000	0.000
8	A	653	ILE	0	0.006	-0.007	16.348	-0.011	-0.011	0.000	0.000	0.000	0.000
9	A	654	ASN	0	-0.018	-0.018	19.651	0.025	0.025	0.000	0.000	0.000	0.000
10	A	655	LEU	0	0.044	0.010	22.825	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	656	ASN	0	-0.042	0.005	25.962	0.010	0.010	0.000	0.000	0.000	0.000
12	A	657	ARG	1	0.972	0.973	22.788	0.188	0.188	0.000	0.000	0.000	0.000
13	A	658	SER	0	-0.030	0.004	27.256	0.003	0.003	0.000	0.000	0.000	0.000
14	A	659	ASN	0	0.009	0.002	23.122	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	660	PRO	0	0.015	0.021	23.409	0.015	0.015	0.000	0.000	0.000	0.000
16	A	661	LYS	1	0.975	0.982	23.931	0.101	0.101	0.000	0.000	0.000	0.000
17	A	662	LEU	0	-0.012	0.016	24.438	0.012	0.012	0.000	0.000	0.000	0.000
18	A	663	LYS	1	0.895	0.927	25.372	0.106	0.106	0.000	0.000	0.000	0.000
19	A	664	ASP	-1	-0.886	-0.930	27.900	-0.095	-0.095	0.000	0.000	0.000	0.000
20	A	665	LEU	0	0.014	0.021	22.767	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	666	TYR	0	-0.006	-0.019	24.231	0.016	0.016	0.000	0.000	0.000	0.000
22	A	667	ILE	0	-0.035	0.009	16.046	-0.014	-0.014	0.000	0.000	0.000	0.000
23	A	668	ARG	1	0.801	0.905	19.269	0.197	0.197	0.000	0.000	0.000	0.000
24	A	669	PRO	0	0.028	0.009	14.771	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	670	ASN	0	0.018	-0.007	17.645	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	671	ILE	0	0.026	0.027	16.413	0.011	0.011	0.000	0.000	0.000	0.000
27	A	672	ALA	0	-0.035	-0.020	18.100	0.038	0.038	0.000	0.000	0.000	0.000
28	A	673	GLN	0	0.001	-0.019	21.340	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	674	LYS	1	0.948	0.984	23.472	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	675	ARG	1	0.848	0.923	23.533	0.077	0.077	0.000	0.000	0.000	0.000
31	A	676	MET	0	-0.051	-0.027	22.858	0.012	0.012	0.000	0.000	0.000	0.000
32	A	677	GLN	0	0.071	0.031	23.657	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	678	GLY	0	0.020	-0.011	23.636	0.013	0.013	0.000	0.000	0.000	0.000
34	A	679	SER	0	-0.072	-0.027	23.757	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	680	LEU	0	0.012	0.019	17.943	0.001	0.001	0.000	0.000	0.000	0.000
36	A	681	GLU	-1	-0.937	-0.979	20.701	-0.137	-0.137	0.000	0.000	0.000	0.000
37	A	682	ALA	0	0.030	0.016	19.242	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	683	HIS	0	-0.005	-0.007	17.511	0.034	0.034	0.000	0.000	0.000	0.000
39	A	684	VAL	0	-0.024	-0.010	17.338	-0.019	-0.019	0.000	0.000	0.000	0.000
40	A	685	ASN	0	0.068	0.035	12.079	0.035	0.035	0.000	0.000	0.000	0.000
41	A	686	GLY	0	0.057	0.018	12.822	-0.117	-0.117	0.000	0.000	0.000	0.000
42	A	687	PHE	0	0.005	0.022	14.260	0.083	0.083	0.000	0.000	0.000	0.000
43	A	688	ARG	1	0.820	0.875	15.055	0.152	0.152	0.000	0.000	0.000	0.000
44	A	689	PHE	0	-0.001	0.011	17.143	0.025	0.025	0.000	0.000	0.000	0.000
45	A	690	THR	0	-0.036	-0.027	18.597	0.020	0.020	0.000	0.000	0.000	0.000
46	A	691	SER	0	-0.027	-0.026	21.223	0.000	0.000	0.000	0.000	0.000	0.000
47	A	692	VAL	0	0.026	-0.006	22.819	0.008	0.008	0.000	0.000	0.000	0.000
48	A	693	ARG	1	0.809	0.891	21.034	-0.020	-0.020	0.000	0.000	0.000	0.000
49	A	694	GLY	0	0.021	0.016	23.596	0.014	0.014	0.000	0.000	0.000	0.000
50	A	695	ASP	-1	-0.852	-0.898	18.607	0.018	0.018	0.000	0.000	0.000	0.000
51	A	696	LYS	1	0.950	0.972	17.202	0.024	0.024	0.000	0.000	0.000	0.000
52	A	697	VAL	0	-0.017	-0.005	12.718	0.029	0.029	0.000	0.000	0.000	0.000
53	A	698	ASP	-1	-0.751	-0.843	12.091	-0.248	-0.248	0.000	0.000	0.000	0.000
54	A	699	ILE	0	-0.019	-0.014	10.633	-0.098	-0.098	0.000	0.000	0.000	0.000
55	A	700	LEU	0	0.016	0.019	8.401	0.107	0.107	0.000	0.000	0.000	0.000
56	A	701	TYR	0	0.060	0.004	10.542	-0.117	-0.117	0.000	0.000	0.000	0.000
57	A	702	ASN	0	-0.007	0.017	8.101	-0.161	-0.161	0.000	0.000	0.000	0.000
58	A	703	ASN	0	0.011	-0.016	5.779	-0.549	-0.549	0.000	0.000	0.000	0.000
59	A	704	ILE	0	-0.043	-0.017	8.133	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	705	LYS	1	0.792	0.888	10.696	0.839	0.839	0.000	0.000	0.000	0.000
61	A	706	HIS	0	0.091	0.085	12.395	0.053	0.053	0.000	0.000	0.000	0.000
62	A	707	ALA	0	0.030	0.014	15.395	-0.032	-0.032	0.000	0.000	0.000	0.000
63	A	708	LEU	0	0.007	0.021	17.622	0.036	0.036	0.000	0.000	0.000	0.000
64	A	709	PHE	0	0.009	-0.014	20.618	0.011	0.011	0.000	0.000	0.000	0.000
65	A	710	GLN	0	0.039	0.010	23.895	0.001	0.001	0.000	0.000	0.000	0.000
66	A	711	PRO	0	0.019	0.006	26.084	0.009	0.009	0.000	0.000	0.000	0.000
67	A	712	CYS	0	0.013	0.009	29.506	0.001	0.001	0.000	0.000	0.000	0.000
68	A	713	ASP	-1	-0.855	-0.927	31.795	-0.122	-0.122	0.000	0.000	0.000	0.000
69	A	714	GLY	0	0.001	0.005	33.319	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	715	GLU	-1	-0.843	-0.907	29.940	-0.133	-0.133	0.000	0.000	0.000	0.000
71	A	716	MET	0	0.030	0.013	32.089	0.004	0.004	0.000	0.000	0.000	0.000
72	A	717	ILE	0	-0.047	-0.014	26.097	0.004	0.004	0.000	0.000	0.000	0.000
73	A	718	ILE	0	-0.023	0.007	27.598	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	719	VAL	0	-0.018	-0.031	21.805	0.000	0.000	0.000	0.000	0.000	0.000
75	A	720	LEU	0	-0.018	0.010	20.477	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	721	HIS	0	0.020	-0.019	16.193	0.045	0.045	0.000	0.000	0.000	0.000
77	A	722	PHE	0	-0.006	0.008	13.622	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	723	HIS	0	-0.013	-0.019	12.846	-0.065	-0.065	0.000	0.000	0.000	0.000
79	A	724	LEU	0	-0.039	-0.035	7.877	-0.038	-0.038	0.000	0.000	0.000	0.000
80	A	725	LYS	1	0.897	0.964	6.577	1.330	1.330	0.000	0.000	0.000	0.000
81	A	726	ASN	0	-0.003	-0.005	2.575	-3.394	-0.844	1.748	-1.307	-2.991	-0.013
82	A	727	ALA	0	-0.009	-0.008	4.607	0.256	0.348	-0.001	-0.007	-0.084	0.000
83	A	728	ILE	0	0.041	0.035	4.137	-0.805	-0.729	-0.001	-0.030	-0.044	0.000
84	A	729	MET	0	-0.056	-0.036	6.375	0.401	0.401	0.000	0.000	0.000	0.000
85	A	730	PHE	0	0.042	0.026	8.533	0.011	0.011	0.000	0.000	0.000	0.000
86	A	731	GLY	0	0.074	0.034	12.245	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	732	LYS	1	0.861	0.928	13.202	-0.303	-0.303	0.000	0.000	0.000	0.000
88	A	733	LYS	1	0.973	0.982	12.098	-0.029	-0.029	0.000	0.000	0.000	0.000
89	A	734	ARG	1	1.003	1.008	6.039	-0.937	-0.937	0.000	0.000	0.000	0.000
90	A	735	HIS	1	0.830	0.913	8.670	0.211	0.211	0.000	0.000	0.000	0.000
91	A	736	THR	0	0.104	0.039	8.450	-0.154	-0.154	0.000	0.000	0.000	0.000
92	A	737	ASP	-1	-0.777	-0.825	10.268	-0.589	-0.589	0.000	0.000	0.000	0.000
93	A	738	VAL	0	-0.065	-0.049	12.162	0.077	0.077	0.000	0.000	0.000	0.000
94	A	739	GLN	0	-0.015	0.007	14.913	0.007	0.007	0.000	0.000	0.000	0.000
95	A	740	PHE	0	0.000	-0.023	16.479	0.028	0.028	0.000	0.000	0.000	0.000
96	A	741	TYR	0	0.008	0.023	21.328	0.004	0.004	0.000	0.000	0.000	0.000
97	A	742	THR	0	0.012	0.001	24.897	0.006	0.006	0.000	0.000	0.000	0.000
98	A	743	GLU	-1	-0.855	-0.919	28.521	-0.087	-0.087	0.000	0.000	0.000	0.000
99	A	744	VAL	0	0.006	0.001	31.334	0.004	0.004	0.000	0.000	0.000	0.000
100	A	758	HIS	0	-0.016	-0.036	54.745	0.000	0.000	0.000	0.000	0.000	0.000
101	A	759	ASP	-1	-0.830	-0.901	54.102	-0.041	-0.041	0.000	0.000	0.000	0.000
102	A	760	ARG	1	0.887	0.946	53.909	0.034	0.034	0.000	0.000	0.000	0.000
103	A	761	ASP	-1	-0.891	-0.951	51.792	-0.039	-0.039	0.000	0.000	0.000	0.000
104	A	762	ASP	-1	-0.863	-0.925	49.572	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	763	LEU	0	-0.045	-0.028	48.989	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	764	TYR	0	-0.059	-0.040	49.538	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	765	ALA	0	0.010	0.009	45.753	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	766	GLU	-1	-0.790	-0.877	44.804	-0.071	-0.071	0.000	0.000	0.000	0.000
109	A	767	GLN	0	-0.030	-0.007	44.596	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	768	MET	0	-0.030	-0.024	43.664	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	769	GLU	-1	-0.858	-0.924	39.430	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	770	ARG	1	0.810	0.893	39.788	0.064	0.064	0.000	0.000	0.000	0.000
113	A	771	GLU	-1	-0.902	-0.951	40.182	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	772	MET	0	-0.036	-0.014	35.358	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	773	ARG	1	0.842	0.892	34.990	0.089	0.089	0.000	0.000	0.000	0.000
116	A	774	HIS	0	0.022	0.019	35.232	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	775	LYS	1	0.951	0.977	35.866	0.075	0.075	0.000	0.000	0.000	0.000
118	A	776	LEU	0	-0.008	-0.007	31.418	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	777	LYS	1	0.956	0.985	31.285	0.131	0.131	0.000	0.000	0.000	0.000
120	A	778	THR	0	-0.026	-0.015	31.362	-0.010	-0.010	0.000	0.000	0.000	0.000
121	A	779	ALA	0	-0.050	-0.020	30.920	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	780	PHE	0	0.017	-0.017	25.005	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	781	LYS	1	0.972	0.986	27.156	0.150	0.150	0.000	0.000	0.000	0.000
124	A	782	ASN	0	0.049	0.025	28.641	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	783	PHE	0	-0.086	-0.039	21.423	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	784	ILE	0	0.024	0.003	23.506	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	785	GLU	-1	-0.864	-0.923	24.656	-0.179	-0.179	0.000	0.000	0.000	0.000
128	A	786	LYS	1	0.877	0.934	26.289	0.153	0.153	0.000	0.000	0.000	0.000
129	A	787	VAL	0	-0.035	-0.021	20.005	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	788	GLU	-1	-0.786	-0.889	21.711	-0.291	-0.291	0.000	0.000	0.000	0.000
131	A	789	ALA	0	0.044	0.041	23.191	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	790	LEU	0	-0.131	-0.065	20.785	0.006	0.006	0.000	0.000	0.000	0.000
133	A	791	THR	0	-0.096	-0.056	18.012	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	792	LYS	1	0.875	0.923	20.057	0.224	0.224	0.000	0.000	0.000	0.000
135	A	793	GLU	-1	-0.869	-0.946	22.136	-0.240	-0.240	0.000	0.000	0.000	0.000
136	A	794	GLU	-1	-0.979	-0.951	17.093	-0.408	-0.408	0.000	0.000	0.000	0.000
137	A	795	LEU	0	-0.159	-0.086	15.322	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	796	GLU	-1	-0.820	-0.915	18.096	-0.268	-0.268	0.000	0.000	0.000	0.000
139	A	797	PHE	0	-0.118	-0.080	19.802	-0.034	-0.034	0.000	0.000	0.000	0.000
140	A	798	GLU	-1	-0.788	-0.859	20.948	-0.327	-0.327	0.000	0.000	0.000	0.000
141	A	799	VAL	0	-0.058	-0.040	23.308	0.000	0.000	0.000	0.000	0.000	0.000
142	A	800	PRO	0	-0.040	-0.016	25.097	0.000	0.000	0.000	0.000	0.000	0.000
143	A	801	PHE	0	0.006	0.000	27.251	0.014	0.014	0.000	0.000	0.000	0.000
144	A	802	ARG	1	0.858	0.915	30.638	0.135	0.135	0.000	0.000	0.000	0.000
145	A	803	ASP	-1	-0.922	-0.958	32.351	-0.111	-0.111	0.000	0.000	0.000	0.000
146	A	804	LEU	0	-0.048	-0.018	31.260	0.004	0.004	0.000	0.000	0.000	0.000
147	A	805	GLY	0	-0.035	-0.016	30.772	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	806	PHE	0	0.004	0.002	28.061	0.010	0.010	0.000	0.000	0.000	0.000
149	A	807	ASN	0	-0.015	-0.015	31.100	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	808	GLY	0	0.081	0.020	30.303	0.004	0.004	0.000	0.000	0.000	0.000
151	A	809	ALA	0	-0.029	-0.018	28.749	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	810	PRO	0	0.015	0.028	23.373	0.006	0.006	0.000	0.000	0.000	0.000
153	A	811	TYR	0	-0.084	-0.062	19.549	0.007	0.007	0.000	0.000	0.000	0.000
154	A	812	ARG	1	0.946	0.960	25.041	0.062	0.062	0.000	0.000	0.000	0.000
155	A	813	SER	0	-0.017	-0.015	28.393	0.007	0.007	0.000	0.000	0.000	0.000
156	A	814	THR	0	-0.016	-0.006	29.322	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	815	CYS	0	-0.044	-0.010	27.273	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	816	LEU	0	0.066	0.039	29.863	0.001	0.001	0.000	0.000	0.000	0.000
159	A	817	LEU	0	-0.022	0.009	24.961	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	818	GLN	0	0.046	-0.002	26.474	0.016	0.016	0.000	0.000	0.000	0.000
161	A	819	PRO	0	0.062	0.043	25.649	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	820	THR	0	-0.039	-0.036	22.346	0.012	0.012	0.000	0.000	0.000	0.000
163	A	821	SER	0	0.015	-0.006	24.289	0.010	0.010	0.000	0.000	0.000	0.000
164	A	822	SER	0	-0.016	-0.015	20.040	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	823	ALA	0	0.001	-0.002	19.322	-0.030	-0.030	0.000	0.000	0.000	0.000
166	A	824	LEU	0	-0.003	0.026	21.153	0.031	0.031	0.000	0.000	0.000	0.000
167	A	825	VAL	0	-0.025	-0.030	20.558	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	826	ASN	0	0.017	-0.017	22.174	0.024	0.024	0.000	0.000	0.000	0.000
169	A	827	ALA	0	0.017	0.008	21.446	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	828	THR	0	0.002	0.005	22.536	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	829	GLU	-1	-0.881	-0.927	25.121	-0.106	-0.106	0.000	0.000	0.000	0.000
172	A	830	TRP	0	-0.057	-0.033	16.164	-0.020	-0.020	0.000	0.000	0.000	0.000
173	A	831	PRO	0	-0.056	-0.051	18.881	0.026	0.026	0.000	0.000	0.000	0.000
174	A	832	PRO	0	0.048	0.041	17.239	0.015	0.015	0.000	0.000	0.000	0.000
175	A	833	PHE	0	0.003	0.013	19.335	0.000	0.000	0.000	0.000	0.000	0.000
176	A	834	VAL	0	0.032	0.008	16.484	0.004	0.004	0.000	0.000	0.000	0.000
177	A	835	VAL	0	-0.019	0.017	16.950	-0.031	-0.031	0.000	0.000	0.000	0.000
178	A	836	THR	0	0.024	-0.035	15.475	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	837	LEU	0	0.014	0.009	17.718	0.010	0.010	0.000	0.000	0.000	0.000
180	A	838	ASP	-1	-0.866	-0.926	17.458	-0.435	-0.435	0.000	0.000	0.000	0.000
181	A	839	GLU	-1	-0.848	-0.929	13.249	-0.662	-0.662	0.000	0.000	0.000	0.000
182	A	840	VAL	0	-0.060	-0.031	17.794	0.015	0.015	0.000	0.000	0.000	0.000
183	A	841	GLU	-1	-0.904	-0.962	21.026	-0.182	-0.182	0.000	0.000	0.000	0.000
184	A	842	LEU	0	-0.014	-0.012	23.288	0.014	0.014	0.000	0.000	0.000	0.000
185	A	843	ILE	0	-0.027	-0.012	25.512	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	844	HIS	0	-0.035	-0.031	27.989	0.014	0.014	0.000	0.000	0.000	0.000
187	A	845	PHE	0	0.005	-0.012	30.445	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	846	GLU	-1	-0.746	-0.875	31.501	-0.078	-0.078	0.000	0.000	0.000	0.000
189	A	847	ARG	1	0.825	0.915	34.579	0.066	0.066	0.000	0.000	0.000	0.000
190	A	848	VAL	0	0.052	0.028	36.729	0.001	0.001	0.000	0.000	0.000	0.000
191	A	849	GLN	0	-0.007	-0.026	39.385	0.002	0.002	0.000	0.000	0.000	0.000
192	A	850	PHE	0	-0.057	-0.036	42.962	0.000	0.000	0.000	0.000	0.000	0.000
193	A	851	HIS	0	0.043	0.024	46.315	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	852	LEU	0	-0.037	0.013	39.061	0.002	0.002	0.000	0.000	0.000	0.000
195	A	853	LYS	1	0.959	0.979	42.299	0.046	0.046	0.000	0.000	0.000	0.000
196	A	854	ASN	0	-0.033	-0.023	36.844	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	855	PHE	0	0.029	0.028	32.994	0.006	0.006	0.000	0.000	0.000	0.000
198	A	856	ASP	-1	-0.821	-0.905	31.006	-0.083	-0.083	0.000	0.000	0.000	0.000
199	A	857	MET	0	0.009	0.006	26.970	0.003	0.003	0.000	0.000	0.000	0.000
200	A	858	VAL	0	-0.010	-0.003	25.833	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	859	ILE	0	0.015	0.004	21.580	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	860	VAL	0	0.024	0.007	22.542	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	861	TYR	0	-0.026	-0.022	17.641	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	862	LYS	1	0.954	0.976	18.493	0.310	0.310	0.000	0.000	0.000	0.000
205	A	863	ASP	-1	-0.897	-0.929	13.564	-0.349	-0.349	0.000	0.000	0.000	0.000
206	A	864	TYR	0	0.094	0.024	17.082	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	865	SER	0	-0.062	-0.027	14.454	0.025	0.025	0.000	0.000	0.000	0.000
208	A	866	LYS	1	0.854	0.937	12.439	0.518	0.518	0.000	0.000	0.000	0.000
209	A	867	LYS	1	0.868	0.943	16.153	0.157	0.157	0.000	0.000	0.000	0.000
210	A	868	VAL	0	0.053	0.028	18.687	-0.023	-0.023	0.000	0.000	0.000	0.000
211	A	869	THR	0	-0.001	0.004	19.737	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	870	MET	0	-0.036	0.008	22.034	0.004	0.004	0.000	0.000	0.000	0.000
213	A	871	ILE	0	-0.008	0.002	25.257	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	872	ASN	0	0.003	-0.006	27.494	0.007	0.007	0.000	0.000	0.000	0.000
215	A	873	ALA	0	-0.037	-0.020	30.664	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	874	ILE	0	0.026	0.019	30.247	0.000	0.000	0.000	0.000	0.000	0.000
217	A	875	PRO	0	-0.026	-0.015	34.398	0.006	0.006	0.000	0.000	0.000	0.000
218	A	876	VAL	0	0.050	0.007	37.718	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	877	ALA	0	-0.016	-0.003	39.827	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	878	SER	0	-0.018	-0.019	35.205	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	879	LEU	0	-0.010	0.006	35.458	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	880	ASP	-1	-0.884	-0.945	36.238	-0.090	-0.090	0.000	0.000	0.000	0.000
223	A	881	PRO	0	0.000	-0.002	36.147	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	882	ILE	0	-0.005	0.004	30.858	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	883	LYS	1	0.846	0.912	32.530	0.083	0.083	0.000	0.000	0.000	0.000
226	A	884	GLU	-1	-0.935	-0.960	34.217	-0.115	-0.115	0.000	0.000	0.000	0.000
227	A	885	TRP	0	0.021	0.001	25.732	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	886	LEU	0	-0.014	-0.024	27.921	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	887	ASN	0	-0.005	0.001	30.308	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	888	SER	0	-0.049	-0.018	31.906	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	889	CYS	0	-0.118	-0.049	26.588	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	890	ASP	-1	-0.942	-0.958	27.339	-0.175	-0.175	0.000	0.000	0.000	0.000
233	A	891	LEU	0	-0.050	-0.018	24.007	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	892	LYS	1	0.905	0.960	27.356	0.160	0.160	0.000	0.000	0.000	0.000
235	A	893	TYR	0	0.025	-0.009	29.270	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	894	THR	0	0.059	0.057	31.756	0.005	0.005	0.000	0.000	0.000	0.000
237	A	895	GLU	-1	-0.857	-0.921	33.643	-0.087	-0.087	0.000	0.000	0.000	0.000
238	A	896	GLY	0	0.040	0.029	35.995	0.004	0.004	0.000	0.000	0.000	0.000
239	A	897	VAL	0	-0.050	-0.025	37.419	0.000	0.000	0.000	0.000	0.000	0.000
240	A	898	GLN	0	-0.024	-0.017	38.162	0.001	0.001	0.000	0.000	0.000	0.000
241	A	899	SER	0	0.038	0.013	33.303	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	900	LEU	0	-0.003	0.010	31.041	0.008	0.008	0.000	0.000	0.000	0.000
243	A	901	ASN	0	-0.030	-0.022	28.707	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	902	TRP	0	0.070	0.005	25.280	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	903	THR	0	-0.033	-0.011	23.444	-0.009	-0.009	0.000	0.000	0.000	0.000
246	A	904	LYS	1	0.920	0.947	24.717	0.017	0.017	0.000	0.000	0.000	0.000
247	A	905	ILE	0	0.037	0.030	27.000	0.004	0.004	0.000	0.000	0.000	0.000
248	A	906	MET	0	0.028	0.021	21.415	0.002	0.002	0.000	0.000	0.000	0.000
249	A	907	LYS	1	0.785	0.899	21.537	0.003	0.003	0.000	0.000	0.000	0.000
250	A	908	THR	0	0.003	-0.010	23.891	0.007	0.007	0.000	0.000	0.000	0.000
251	A	909	ILE	0	0.002	0.014	23.463	0.002	0.002	0.000	0.000	0.000	0.000
252	A	910	VAL	0	-0.041	-0.029	19.611	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	911	ASP	-1	-0.900	-0.944	22.056	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	912	ASP	-1	-0.889	-0.950	24.252	-0.038	-0.038	0.000	0.000	0.000	0.000
255	A	913	PRO	0	-0.019	-0.006	22.022	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	914	GLU	-1	-0.958	-0.969	25.310	-0.061	-0.061	0.000	0.000	0.000	0.000
257	A	915	GLY	0	0.099	0.061	27.931	0.001	0.001	0.000	0.000	0.000	0.000
258	A	916	PHE	0	-0.064	-0.034	27.048	0.001	0.001	0.000	0.000	0.000	0.000
259	A	917	PHE	0	-0.053	-0.051	24.892	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	918	GLU	-1	-0.922	-0.942	30.351	-0.051	-0.051	0.000	0.000	0.000	0.000
261	A	919	GLN	0	-0.128	-0.053	32.622	0.003	0.003	0.000	0.000	0.000	0.000
262	A	920	GLY	0	0.020	0.011	33.891	0.002	0.002	0.000	0.000	0.000	0.000
263	A	921	GLY	0	0.012	0.021	30.215	-0.006	-0.006	0.000	0.000	0.000	0.000
264	A	922	TRP	0	-0.009	-0.043	24.770	0.010	0.010	0.000	0.000	0.000	0.000
265	A	923	SER	0	-0.029	-0.010	30.965	0.002	0.002	0.000	0.000	0.000	0.000
266	A	924	PHE	0	-0.024	-0.012	30.190	0.003	0.003	0.000	0.000	0.000	0.000
267	A	925	LEU	0	-0.091	-0.043	29.775	0.002	0.002	0.000	0.000	0.000	0.000
268	A	926	GLU	-1	-0.991	-0.983	34.462	-0.093	-0.093	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:646:VAL)