FMO DATABASE

FMODB ID: VRYV1

Calculation Name: 3DPT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DPT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8KC98

Base Structure: X-ray

Registration Date: 2023-03-14

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	298
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4162043.010126
FMO2-HF: Nuclear repulsion	4041211.46047
FMO2-HF: Total energy	-120831.549656
FMO2-MP2: Total energy	-121183.955439

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:631:SER)

Summations of interaction energy for fragment #1(A:631: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.
-10.935	-5.043	1.092	-2.714	-4.27	-0.013

Interaction energy analysis for fragmet #1(A:631:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.001

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	633	ILE	0	-0.027	0.000	3.413	-3.087	-1.057	0.038	-0.927	-1.142	0.003
4	A	634	LYS	1	0.920	0.957	3.016	-0.982	-0.189	0.102	-0.217	-0.678	0.000
5	A	635	VAL	0	0.021	0.012	4.270	0.287	0.586	-0.001	-0.095	-0.203	0.000
6	A	636	LYS	1	0.894	0.938	6.234	-0.234	-0.234	0.000	0.000	0.000	0.000
7	A	637	GLU	-1	-0.844	-0.921	7.187	0.752	0.752	0.000	0.000	0.000	0.000
8	A	638	LYS	1	0.766	0.856	7.965	0.221	0.221	0.000	0.000	0.000	0.000
9	A	639	LEU	0	0.056	0.024	9.985	0.061	0.061	0.000	0.000	0.000	0.000
10	A	640	VAL	0	0.028	0.047	12.002	0.061	0.061	0.000	0.000	0.000	0.000
11	A	641	GLU	-1	-0.840	-0.882	13.175	-0.089	-0.089	0.000	0.000	0.000	0.000
12	A	642	ALA	0	0.019	0.006	13.994	0.023	0.023	0.000	0.000	0.000	0.000
13	A	643	THR	0	-0.019	-0.039	15.759	0.035	0.035	0.000	0.000	0.000	0.000
14	A	644	THR	0	-0.071	-0.041	17.537	0.033	0.033	0.000	0.000	0.000	0.000
15	A	645	ALA	0	-0.067	-0.025	18.781	0.015	0.015	0.000	0.000	0.000	0.000
16	A	646	GLN	0	-0.105	-0.061	18.968	0.008	0.008	0.000	0.000	0.000	0.000
17	A	647	ARG	1	0.815	0.863	20.411	0.087	0.087	0.000	0.000	0.000	0.000
18	A	648	TYR	0	-0.055	-0.040	20.439	0.005	0.005	0.000	0.000	0.000	0.000
19	A	649	LEU	0	-0.001	0.017	15.234	0.000	0.000	0.000	0.000	0.000	0.000
20	A	650	ASN	0	0.007	-0.005	19.212	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	651	ARG	1	0.832	0.906	17.481	0.341	0.341	0.000	0.000	0.000	0.000
22	A	652	THR	0	-0.002	-0.025	16.012	-0.065	-0.065	0.000	0.000	0.000	0.000
23	A	653	GLU	-1	-0.814	-0.875	15.532	-0.332	-0.332	0.000	0.000	0.000	0.000
24	A	654	VAL	0	0.042	0.019	12.790	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	655	GLU	-1	-0.825	-0.907	11.413	-0.823	-0.823	0.000	0.000	0.000	0.000
26	A	656	LYS	1	0.786	0.882	10.860	0.340	0.340	0.000	0.000	0.000	0.000
27	A	657	ILE	0	0.019	0.010	8.990	-0.086	-0.086	0.000	0.000	0.000	0.000
28	A	658	CYS	0	-0.041	-0.009	6.825	-0.286	-0.286	0.000	0.000	0.000	0.000
29	A	659	ASN	0	0.039	0.010	6.070	-0.650	-0.650	0.000	0.000	0.000	0.000
30	A	660	ASP	-1	-0.830	-0.890	7.592	-0.627	-0.627	0.000	0.000	0.000	0.000
31	A	661	SER	0	-0.103	-0.061	3.323	0.561	0.750	0.018	-0.059	-0.148	0.000
32	A	662	GLY	0	0.010	0.011	2.598	-4.019	-1.986	0.856	-1.267	-1.622	-0.015
33	A	663	ILE	0	-0.023	0.009	3.021	-0.694	-0.141	0.080	-0.148	-0.485	-0.001
34	A	664	THR	0	0.026	-0.005	5.270	0.740	0.735	-0.001	-0.001	0.008	0.000
35	A	665	ASP	-1	-0.825	-0.892	8.559	-0.663	-0.663	0.000	0.000	0.000	0.000
36	A	666	PRO	0	-0.015	-0.019	10.217	-0.089	-0.089	0.000	0.000	0.000	0.000
37	A	667	GLY	0	0.027	0.019	12.908	0.068	0.068	0.000	0.000	0.000	0.000
38	A	668	GLU	-1	-0.855	-0.928	5.237	-3.158	-3.158	0.000	0.000	0.000	0.000
39	A	669	ARG	1	0.795	0.881	9.208	1.110	1.110	0.000	0.000	0.000	0.000
40	A	670	LYS	1	0.802	0.883	10.039	0.492	0.492	0.000	0.000	0.000	0.000
41	A	671	THR	0	-0.059	-0.033	10.967	0.094	0.094	0.000	0.000	0.000	0.000
42	A	672	LEU	0	-0.006	0.000	6.256	0.104	0.104	0.000	0.000	0.000	0.000
43	A	673	LEU	0	0.010	0.003	10.177	0.138	0.138	0.000	0.000	0.000	0.000
44	A	674	GLY	0	0.048	0.031	13.111	0.096	0.096	0.000	0.000	0.000	0.000
45	A	675	TYR	0	-0.027	-0.025	11.148	0.111	0.111	0.000	0.000	0.000	0.000
46	A	676	LEU	0	-0.016	-0.019	9.617	0.097	0.097	0.000	0.000	0.000	0.000
47	A	677	ASN	0	0.054	0.037	13.636	0.058	0.058	0.000	0.000	0.000	0.000
48	A	678	ASN	0	-0.038	-0.026	16.879	0.033	0.033	0.000	0.000	0.000	0.000
49	A	679	LEU	0	-0.046	-0.014	13.260	0.045	0.045	0.000	0.000	0.000	0.000
50	A	680	GLY	0	-0.011	-0.002	17.250	0.032	0.032	0.000	0.000	0.000	0.000
51	A	681	ILE	0	-0.086	-0.031	12.506	0.012	0.012	0.000	0.000	0.000	0.000
52	A	682	VAL	0	-0.016	-0.027	13.518	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	683	LEU	0	-0.009	0.014	16.313	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	684	TYR	0	-0.007	-0.048	16.897	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	685	PHE	0	0.030	0.016	18.961	0.024	0.024	0.000	0.000	0.000	0.000
56	A	686	GLU	-1	-0.739	-0.827	18.914	-0.343	-0.343	0.000	0.000	0.000	0.000
57	A	687	ALA	0	-0.020	-0.008	21.573	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	688	LEU	0	-0.042	-0.020	24.205	0.016	0.016	0.000	0.000	0.000	0.000
59	A	689	ASP	-1	-0.785	-0.866	20.215	-0.344	-0.344	0.000	0.000	0.000	0.000
60	A	690	LEU	0	0.037	0.020	22.581	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	691	SER	0	0.021	0.003	21.322	-0.020	-0.020	0.000	0.000	0.000	0.000
62	A	692	GLU	-1	-0.883	-0.943	21.548	-0.225	-0.225	0.000	0.000	0.000	0.000
63	A	693	ILE	0	-0.080	-0.040	23.099	0.011	0.011	0.000	0.000	0.000	0.000
64	A	694	TYR	0	-0.059	-0.023	15.885	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	695	VAL	0	-0.004	-0.004	14.969	-0.012	-0.012	0.000	0.000	0.000	0.000
66	A	696	LEU	0	-0.038	-0.030	18.249	0.016	0.016	0.000	0.000	0.000	0.000
67	A	697	ASP	-1	-0.738	-0.865	19.231	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	698	PRO	0	0.023	0.006	18.862	0.004	0.004	0.000	0.000	0.000	0.000
69	A	699	HIS	0	-0.002	0.019	21.865	0.009	0.009	0.000	0.000	0.000	0.000
70	A	700	TRP	0	0.004	-0.015	24.204	0.001	0.001	0.000	0.000	0.000	0.000
71	A	701	VAL	0	0.031	0.032	24.080	0.003	0.003	0.000	0.000	0.000	0.000
72	A	702	THR	0	-0.023	-0.018	25.339	0.007	0.007	0.000	0.000	0.000	0.000
73	A	703	ILE	0	-0.025	-0.025	27.839	0.005	0.005	0.000	0.000	0.000	0.000
74	A	704	GLY	0	0.013	0.003	29.529	0.002	0.002	0.000	0.000	0.000	0.000
75	A	705	VAL	0	0.037	0.000	29.781	0.003	0.003	0.000	0.000	0.000	0.000
76	A	706	TYR	0	-0.020	-0.012	31.820	0.005	0.005	0.000	0.000	0.000	0.000
77	A	707	ARG	1	0.846	0.916	33.675	0.035	0.035	0.000	0.000	0.000	0.000
78	A	708	ILE	0	0.010	0.000	33.953	0.002	0.002	0.000	0.000	0.000	0.000
79	A	709	ILE	0	0.002	0.025	34.238	0.002	0.002	0.000	0.000	0.000	0.000
80	A	710	ASN	0	-0.039	-0.033	36.293	0.006	0.006	0.000	0.000	0.000	0.000
81	A	711	SER	0	-0.020	-0.021	39.502	0.003	0.003	0.000	0.000	0.000	0.000
82	A	712	SER	0	-0.040	-0.054	41.671	0.001	0.001	0.000	0.000	0.000	0.000
83	A	713	LYS	1	0.843	0.924	44.349	0.026	0.026	0.000	0.000	0.000	0.000
84	A	714	THR	0	0.009	-0.005	40.670	0.000	0.000	0.000	0.000	0.000	0.000
85	A	715	LYS	1	0.801	0.902	42.132	0.011	0.011	0.000	0.000	0.000	0.000
86	A	716	ASN	0	0.018	0.017	45.433	0.003	0.003	0.000	0.000	0.000	0.000
87	A	717	GLY	0	0.068	0.039	43.836	0.000	0.000	0.000	0.000	0.000	0.000
88	A	718	HIS	0	-0.019	-0.005	44.903	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	719	LEU	0	0.045	0.020	39.250	0.002	0.002	0.000	0.000	0.000	0.000
90	A	720	ASN	0	0.010	0.016	43.752	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	721	THR	0	0.006	-0.015	40.622	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	722	SER	0	-0.004	-0.003	41.456	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	723	ALA	0	-0.022	-0.010	43.488	0.000	0.000	0.000	0.000	0.000	0.000
94	A	724	LEU	0	0.016	0.008	36.825	0.002	0.002	0.000	0.000	0.000	0.000
95	A	725	GLY	0	0.024	0.019	38.494	0.000	0.000	0.000	0.000	0.000	0.000
96	A	726	TYR	0	0.117	0.049	39.180	0.001	0.001	0.000	0.000	0.000	0.000
97	A	727	ILE	0	-0.038	-0.015	38.026	0.002	0.002	0.000	0.000	0.000	0.000
98	A	728	LEU	0	-0.017	-0.007	33.320	0.002	0.002	0.000	0.000	0.000	0.000
99	A	729	ASN	0	-0.075	-0.040	35.281	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	730	GLU	-1	-0.916	-0.949	37.575	-0.031	-0.031	0.000	0.000	0.000	0.000
101	A	731	GLU	-1	-0.762	-0.823	40.862	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	732	GLN	0	0.002	0.009	40.099	0.003	0.003	0.000	0.000	0.000	0.000
103	A	733	ILE	0	-0.042	-0.020	38.296	0.003	0.003	0.000	0.000	0.000	0.000
104	A	734	ARG	1	0.960	0.999	37.102	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	745	LYS	1	0.947	0.951	29.573	0.035	0.035	0.000	0.000	0.000	0.000
106	A	746	PHE	0	0.006	0.028	26.093	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	747	THR	0	0.035	0.022	30.683	0.004	0.004	0.000	0.000	0.000	0.000
108	A	748	TYR	0	-0.021	-0.035	29.075	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	749	THR	0	0.053	0.021	31.161	0.006	0.006	0.000	0.000	0.000	0.000
110	A	750	LEU	0	0.030	0.011	33.698	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	751	LEU	0	0.039	0.012	31.380	0.001	0.001	0.000	0.000	0.000	0.000
112	A	752	GLU	-1	-0.707	-0.789	28.370	-0.107	-0.107	0.000	0.000	0.000	0.000
113	A	753	GLN	0	-0.054	-0.046	30.789	0.003	0.003	0.000	0.000	0.000	0.000
114	A	754	ARG	1	0.943	0.984	33.430	0.094	0.094	0.000	0.000	0.000	0.000
115	A	755	TYR	0	0.045	0.006	23.447	0.007	0.007	0.000	0.000	0.000	0.000
116	A	756	LEU	0	-0.009	0.005	28.922	0.000	0.000	0.000	0.000	0.000	0.000
117	A	757	LEU	0	0.005	0.005	30.964	0.005	0.005	0.000	0.000	0.000	0.000
118	A	758	ASP	-1	-0.872	-0.938	30.627	-0.097	-0.097	0.000	0.000	0.000	0.000
119	A	759	ILE	0	0.014	0.013	25.862	0.000	0.000	0.000	0.000	0.000	0.000
120	A	760	MET	0	-0.043	-0.030	29.330	0.006	0.006	0.000	0.000	0.000	0.000
121	A	761	LYS	1	0.856	0.922	32.417	0.087	0.087	0.000	0.000	0.000	0.000
122	A	762	GLN	0	-0.040	-0.008	26.459	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	763	PHE	0	-0.008	-0.004	25.307	0.000	0.000	0.000	0.000	0.000	0.000
124	A	764	GLU	-1	-0.857	-0.915	30.878	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	765	LEU	0	-0.006	-0.005	32.024	0.006	0.006	0.000	0.000	0.000	0.000
126	A	766	CYS	0	-0.079	-0.046	35.889	0.002	0.002	0.000	0.000	0.000	0.000
127	A	767	TYR	0	0.039	0.015	37.856	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	768	ASP	-1	-0.840	-0.926	40.273	-0.051	-0.051	0.000	0.000	0.000	0.000
129	A	769	GLU	-1	-0.773	-0.882	42.499	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	770	GLY	0	-0.003	0.003	45.255	0.001	0.001	0.000	0.000	0.000	0.000
131	A	771	LYS	1	0.791	0.888	46.450	0.035	0.035	0.000	0.000	0.000	0.000
132	A	772	GLY	0	0.029	0.033	44.086	0.002	0.002	0.000	0.000	0.000	0.000
133	A	773	LEU	0	-0.058	-0.019	45.003	0.001	0.001	0.000	0.000	0.000	0.000
134	A	774	PHE	0	0.035	0.004	37.251	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	775	ILE	0	0.002	0.003	42.752	0.003	0.003	0.000	0.000	0.000	0.000
136	A	776	ILE	0	-0.014	-0.020	38.930	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	777	PRO	0	0.042	0.011	40.234	0.004	0.004	0.000	0.000	0.000	0.000
138	A	778	SER	0	0.024	0.008	39.254	0.001	0.001	0.000	0.000	0.000	0.000
139	A	779	ASN	0	-0.091	-0.049	40.602	0.004	0.004	0.000	0.000	0.000	0.000
140	A	780	LEU	0	-0.005	0.021	43.350	0.001	0.001	0.000	0.000	0.000	0.000
141	A	781	PRO	0	0.030	0.022	46.668	0.002	0.002	0.000	0.000	0.000	0.000
142	A	782	THR	0	-0.020	-0.016	48.282	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	783	GLN	0	-0.039	-0.020	50.204	0.001	0.001	0.000	0.000	0.000	0.000
144	A	784	ILE	0	-0.002	-0.010	53.496	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	785	ASP	-1	-0.892	-0.948	55.420	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	786	ASN	0	-0.041	-0.024	57.607	0.001	0.001	0.000	0.000	0.000	0.000
147	A	787	GLU	-1	-0.817	-0.885	55.608	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	788	PRO	0	0.008	0.014	57.651	0.001	0.001	0.000	0.000	0.000	0.000
149	A	789	GLU	-1	-0.843	-0.923	59.272	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	790	ILE	0	-0.057	-0.020	58.192	0.000	0.000	0.000	0.000	0.000	0.000
151	A	791	THR	0	-0.040	-0.048	61.185	0.001	0.001	0.000	0.000	0.000	0.000
152	A	792	GLU	-1	-0.921	-0.944	64.677	-0.014	-0.014	0.000	0.000	0.000	0.000
153	A	793	GLY	0	-0.039	-0.026	65.568	0.000	0.000	0.000	0.000	0.000	0.000
154	A	794	GLU	-1	-0.935	-0.963	65.844	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	795	PRO	0	-0.025	-0.005	61.390	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	796	LEU	0	-0.017	0.006	57.025	0.001	0.001	0.000	0.000	0.000	0.000
157	A	797	ARG	1	0.868	0.925	57.330	0.004	0.004	0.000	0.000	0.000	0.000
158	A	798	PHE	0	0.034	0.002	49.772	0.000	0.000	0.000	0.000	0.000	0.000
159	A	799	ILE	0	-0.003	0.006	51.632	0.000	0.000	0.000	0.000	0.000	0.000
160	A	800	MET	0	-0.025	0.000	44.740	0.000	0.000	0.000	0.000	0.000	0.000
161	A	801	LYS	1	0.844	0.928	48.048	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	802	TYR	0	-0.007	-0.038	41.113	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	803	ASP	-1	-0.914	-0.939	40.531	0.022	0.022	0.000	0.000	0.000	0.000
164	A	804	TYR	0	-0.039	-0.040	34.775	0.000	0.000	0.000	0.000	0.000	0.000
165	A	805	LEU	0	0.017	-0.003	40.658	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	806	PRO	0	-0.012	0.002	36.336	0.001	0.001	0.000	0.000	0.000	0.000
167	A	807	SER	0	0.019	0.007	38.420	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	808	THR	0	0.009	-0.005	34.669	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	809	ILE	0	0.012	0.011	37.915	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	810	ILE	0	0.049	0.028	40.062	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	811	PRO	0	0.003	-0.020	38.885	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	812	ARG	1	0.837	0.914	32.487	0.042	0.042	0.000	0.000	0.000	0.000
173	A	813	LEU	0	0.019	0.012	39.281	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	814	MET	0	-0.027	-0.013	42.765	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	815	ILE	0	-0.045	-0.014	37.629	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	816	ALA	0	-0.005	0.005	40.850	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	817	MET	0	-0.019	-0.005	42.057	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	818	GLN	0	-0.032	-0.013	41.386	0.001	0.001	0.000	0.000	0.000	0.000
179	A	819	HIS	0	-0.004	-0.015	44.690	0.004	0.004	0.000	0.000	0.000	0.000
180	A	820	GLN	0	0.066	0.038	48.548	0.002	0.002	0.000	0.000	0.000	0.000
181	A	821	ILE	0	-0.043	-0.003	46.781	0.002	0.002	0.000	0.000	0.000	0.000
182	A	822	LEU	0	-0.081	-0.035	51.182	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	823	ASP	-1	-0.830	-0.922	54.954	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	824	ARG	1	0.780	0.860	49.853	0.029	0.029	0.000	0.000	0.000	0.000
185	A	825	MET	0	0.007	0.027	52.484	0.001	0.001	0.000	0.000	0.000	0.000
186	A	826	GLN	0	0.042	0.012	46.819	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	827	TRP	0	0.000	0.010	49.324	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	828	ARG	1	0.816	0.901	44.229	0.007	0.007	0.000	0.000	0.000	0.000
189	A	829	TYR	0	-0.008	-0.010	45.338	0.001	0.001	0.000	0.000	0.000	0.000
190	A	830	GLY	0	0.030	0.018	47.698	0.001	0.001	0.000	0.000	0.000	0.000
191	A	831	MET	0	-0.035	0.004	45.746	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	832	VAL	0	0.035	0.008	50.707	0.001	0.001	0.000	0.000	0.000	0.000
193	A	833	LEU	0	-0.045	-0.021	49.246	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	834	LYS	1	0.904	0.975	53.307	0.031	0.031	0.000	0.000	0.000	0.000
195	A	835	SER	0	0.010	0.006	53.925	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	836	GLN	0	-0.012	-0.027	52.933	0.001	0.001	0.000	0.000	0.000	0.000
197	A	837	ASP	-1	-0.935	-0.955	53.558	-0.035	-0.035	0.000	0.000	0.000	0.000
198	A	838	HIS	0	-0.053	-0.046	54.331	0.001	0.001	0.000	0.000	0.000	0.000
199	A	839	GLU	-1	-0.845	-0.935	58.772	-0.021	-0.021	0.000	0.000	0.000	0.000
200	A	840	GLY	0	-0.013	-0.009	61.893	0.001	0.001	0.000	0.000	0.000	0.000
201	A	841	ALA	0	-0.095	-0.035	57.904	0.001	0.001	0.000	0.000	0.000	0.000
202	A	842	LEU	0	0.017	0.021	57.374	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	843	ALA	0	-0.006	-0.011	53.941	0.001	0.001	0.000	0.000	0.000	0.000
204	A	844	LYS	1	0.771	0.876	54.070	0.009	0.009	0.000	0.000	0.000	0.000
205	A	845	VAL	0	-0.006	-0.008	48.274	0.001	0.001	0.000	0.000	0.000	0.000
206	A	846	VAL	0	0.001	-0.002	50.084	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	847	ALA	0	-0.009	0.000	46.026	0.001	0.001	0.000	0.000	0.000	0.000
208	A	848	GLU	-1	-0.825	-0.918	47.991	0.003	0.003	0.000	0.000	0.000	0.000
209	A	849	THR	0	0.017	-0.007	44.951	0.000	0.000	0.000	0.000	0.000	0.000
210	A	850	LYS	1	0.792	0.902	47.300	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	851	ASP	-1	-0.839	-0.906	49.874	0.006	0.006	0.000	0.000	0.000	0.000
212	A	852	SER	0	0.010	0.000	44.944	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	853	THR	0	-0.004	-0.019	46.745	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	854	ILE	0	0.002	0.001	43.751	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	855	THR	0	-0.012	-0.004	48.344	0.000	0.000	0.000	0.000	0.000	0.000
216	A	856	ILE	0	-0.012	-0.004	49.228	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	857	ALA	0	0.013	0.007	53.024	0.001	0.001	0.000	0.000	0.000	0.000
218	A	858	ILE	0	-0.011	0.003	54.098	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	859	GLN	0	0.065	0.031	58.162	0.002	0.002	0.000	0.000	0.000	0.000
220	A	860	GLY	0	0.108	0.044	61.019	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	861	GLU	-1	-0.835	-0.917	63.522	-0.017	-0.017	0.000	0.000	0.000	0.000
222	A	862	PRO	0	0.009	-0.027	62.884	0.000	0.000	0.000	0.000	0.000	0.000
223	A	863	ARG	1	0.831	0.908	59.021	0.021	0.021	0.000	0.000	0.000	0.000
224	A	864	CYS	0	0.004	-0.002	59.379	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	865	LYS	1	0.799	0.917	57.936	0.013	0.013	0.000	0.000	0.000	0.000
226	A	866	ARG	1	0.863	0.930	56.872	0.016	0.016	0.000	0.000	0.000	0.000
227	A	867	GLU	-1	-0.827	-0.900	54.917	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	868	TYR	0	0.011	-0.010	52.288	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	869	LEU	0	0.004	0.001	51.883	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	870	SER	0	-0.044	-0.019	50.896	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	871	ILE	0	0.026	0.014	48.105	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	872	ILE	0	0.036	0.014	47.249	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	873	TRP	0	0.027	-0.008	46.565	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	874	TYR	0	-0.013	-0.006	42.429	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	875	GLU	-1	-0.793	-0.896	42.459	-0.044	-0.044	0.000	0.000	0.000	0.000
236	A	876	ILE	0	0.007	0.001	41.576	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	877	LYS	1	0.820	0.928	41.259	0.022	0.022	0.000	0.000	0.000	0.000
238	A	878	LYS	1	0.796	0.888	38.412	0.045	0.045	0.000	0.000	0.000	0.000
239	A	879	ILE	0	-0.002	0.017	36.901	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	880	ASN	0	0.040	0.014	36.573	0.002	0.002	0.000	0.000	0.000	0.000
241	A	881	ALA	0	0.001	-0.001	35.498	0.003	0.003	0.000	0.000	0.000	0.000
242	A	882	ASN	0	-0.059	-0.022	32.354	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	883	PHE	0	-0.010	-0.006	31.591	0.001	0.001	0.000	0.000	0.000	0.000
244	A	884	THR	0	-0.001	-0.005	29.450	0.001	0.001	0.000	0.000	0.000	0.000
245	A	885	ASN	0	0.002	0.012	32.174	0.000	0.000	0.000	0.000	0.000	0.000
246	A	886	LEU	0	-0.011	0.015	35.264	0.003	0.003	0.000	0.000	0.000	0.000
247	A	887	ASP	-1	-0.820	-0.873	38.233	0.005	0.005	0.000	0.000	0.000	0.000
248	A	888	VAL	0	-0.019	-0.012	41.465	0.000	0.000	0.000	0.000	0.000	0.000
249	A	889	LYS	1	0.821	0.892	44.084	-0.008	-0.008	0.000	0.000	0.000	0.000
250	A	890	GLU	-1	-0.833	-0.893	47.015	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	891	PHE	0	-0.020	-0.016	50.159	0.001	0.001	0.000	0.000	0.000	0.000
252	A	892	ILE	0	0.023	0.012	53.817	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	893	PRO	0	-0.004	0.002	57.085	0.001	0.001	0.000	0.000	0.000	0.000
254	A	894	LEU	0	0.019	0.008	60.135	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	895	PRO	0	0.018	-0.003	63.467	0.000	0.000	0.000	0.000	0.000	0.000
256	A	896	GLY	0	-0.001	-0.003	66.244	0.001	0.001	0.000	0.000	0.000	0.000
257	A	897	HIS	0	0.017	0.019	65.637	0.000	0.000	0.000	0.000	0.000	0.000
258	A	898	PRO	0	0.020	0.013	62.969	0.000	0.000	0.000	0.000	0.000	0.000
259	A	899	ASP	-1	-0.860	-0.926	60.894	0.000	0.000	0.000	0.000	0.000	0.000
260	A	900	GLU	-1	-0.836	-0.889	60.653	0.005	0.005	0.000	0.000	0.000	0.000
261	A	901	LEU	0	-0.032	-0.014	55.175	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	902	VAL	0	0.013	0.020	57.602	0.001	0.001	0.000	0.000	0.000	0.000
263	A	903	GLU	-1	-0.823	-0.916	49.478	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	904	TYR	0	0.038	-0.003	50.352	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	905	LYS	1	0.781	0.864	46.274	0.004	0.004	0.000	0.000	0.000	0.000
266	A	906	GLU	-1	-0.917	-0.958	52.153	0.001	0.001	0.000	0.000	0.000	0.000
267	A	907	LEU	0	0.026	0.017	55.331	0.000	0.000	0.000	0.000	0.000	0.000
268	A	908	LEU	0	0.006	0.005	51.829	0.000	0.000	0.000	0.000	0.000	0.000
269	A	909	GLY	0	-0.032	-0.011	55.369	0.000	0.000	0.000	0.000	0.000	0.000
270	A	910	LEU	0	0.012	-0.005	55.979	0.000	0.000	0.000	0.000	0.000	0.000
271	A	911	GLU	-1	-0.894	-0.950	57.135	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	912	LYS	1	0.907	0.952	52.111	0.008	0.008	0.000	0.000	0.000	0.000
273	A	913	MET	0	-0.084	-0.029	58.109	0.000	0.000	0.000	0.000	0.000	0.000
274	A	914	GLY	0	-0.016	0.006	60.494	0.000	0.000	0.000	0.000	0.000	0.000
275	A	915	ARG	1	0.819	0.901	62.781	0.001	0.001	0.000	0.000	0.000	0.000
276	A	916	ASP	-1	-0.716	-0.821	63.471	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	917	GLU	-1	-0.917	-0.937	65.733	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	918	TYR	0	0.034	0.010	60.080	0.001	0.001	0.000	0.000	0.000	0.000
279	A	919	VAL	0	0.009	-0.013	64.580	0.000	0.000	0.000	0.000	0.000	0.000
280	A	920	SER	0	0.027	0.025	64.999	0.001	0.001	0.000	0.000	0.000	0.000
281	A	921	GLY	0	0.033	0.001	65.993	0.000	0.000	0.000	0.000	0.000	0.000
282	A	922	LYS	1	0.793	0.866	60.970	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	923	LEU	0	-0.043	-0.018	65.833	0.000	0.000	0.000	0.000	0.000	0.000
284	A	924	GLU	-1	-0.968	-0.972	69.259	0.003	0.003	0.000	0.000	0.000	0.000
285	A	925	LYS	1	0.848	0.925	69.621	0.000	0.000	0.000	0.000	0.000	0.000
286	A	926	VAL	0	-0.013	-0.008	68.349	0.000	0.000	0.000	0.000	0.000	0.000
287	A	927	PHE	0	-0.025	-0.011	65.522	0.000	0.000	0.000	0.000	0.000	0.000
288	A	928	SER	0	-0.041	-0.036	66.410	0.000	0.000	0.000	0.000	0.000	0.000
289	A	929	VAL	0	0.026	-0.002	60.434	0.000	0.000	0.000	0.000	0.000	0.000
290	A	930	SER	0	0.012	-0.012	61.757	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	931	LYS	1	0.974	0.988	62.598	0.008	0.008	0.000	0.000	0.000	0.000
292	A	932	MET	0	-0.029	-0.012	60.695	0.000	0.000	0.000	0.000	0.000	0.000
293	A	933	LEU	0	0.034	0.033	56.556	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	934	ASP	-1	-0.824	-0.882	58.826	-0.014	-0.014	0.000	0.000	0.000	0.000
295	A	935	SER	0	-0.152	-0.075	61.004	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	936	VAL	0	-0.004	-0.009	54.945	0.000	0.000	0.000	0.000	0.000	0.000
297	A	937	ILE	0	-0.038	-0.015	52.777	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	938	SER	0	-0.077	-0.064	56.220	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:631:SER)