FMO DATABASE

FMODB ID: M9V2Z

Calculation Name: 5E4S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E4S

Chain ID: A

ChEMBL ID:

UniProt ID: Q69Z26

Base Structure: X-ray

Registration Date: 2023-09-26

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	303
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3441505.94338
FMO2-HF: Nuclear repulsion	3326976.152663
FMO2-HF: Total energy	-114529.790717
FMO2-MP2: Total energy	-114870.52571

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:596:PRO)

Summations of interaction energy for fragment #1(A:596:PRO)

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.
-11.007	-2.508	4.105	-4.543	-8.063	-0.01

Interaction energy analysis for fragmet #1(A:596:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.008

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	598	GLY	0	-0.003	-0.016	3.627	-1.677	0.045	0.001	-0.922	-0.801	0.002
4	A	599	PRO	0	-0.039	-0.009	6.319	0.235	0.235	0.000	0.000	0.000	0.000
5	A	600	PRO	0	-0.012	-0.003	8.678	0.091	0.091	0.000	0.000	0.000	0.000
6	A	601	GLU	-1	-0.869	-0.951	11.478	-0.451	-0.451	0.000	0.000	0.000	0.000
7	A	602	ALA	0	-0.085	-0.051	15.053	0.046	0.046	0.000	0.000	0.000	0.000
8	A	603	VAL	0	0.009	0.020	16.060	0.026	0.026	0.000	0.000	0.000	0.000
9	A	604	THR	0	-0.047	-0.033	18.804	0.007	0.007	0.000	0.000	0.000	0.000
10	A	605	ILE	0	-0.004	-0.009	22.510	0.002	0.002	0.000	0.000	0.000	0.000
11	A	606	ASP	-1	-0.830	-0.864	24.908	-0.150	-0.150	0.000	0.000	0.000	0.000
12	A	607	GLU	-1	-0.952	-0.978	27.515	-0.069	-0.069	0.000	0.000	0.000	0.000
13	A	608	ILE	0	-0.076	-0.052	28.129	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	609	THR	0	0.039	0.030	30.302	0.007	0.007	0.000	0.000	0.000	0.000
15	A	610	ASP	-1	-0.837	-0.912	32.285	-0.054	-0.054	0.000	0.000	0.000	0.000
16	A	611	THR	0	-0.007	-0.017	30.723	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	612	THR	0	-0.075	-0.031	27.875	0.000	0.000	0.000	0.000	0.000	0.000
18	A	613	ALA	0	0.022	-0.001	25.403	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	614	GLN	0	0.025	0.057	24.502	0.007	0.007	0.000	0.000	0.000	0.000
20	A	615	LEU	0	-0.014	-0.019	19.917	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	616	SER	0	0.013	-0.009	20.579	0.017	0.017	0.000	0.000	0.000	0.000
22	A	617	TRP	0	-0.047	-0.008	14.234	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	618	ARG	1	0.852	0.920	16.459	0.368	0.368	0.000	0.000	0.000	0.000
24	A	619	PRO	0	0.031	0.021	12.446	-0.054	-0.054	0.000	0.000	0.000	0.000
25	A	620	GLY	0	0.047	0.029	10.144	0.041	0.041	0.000	0.000	0.000	0.000
26	A	621	PRO	0	-0.037	-0.027	8.371	0.088	0.088	0.000	0.000	0.000	0.000
27	A	622	ASP	-1	-0.818	-0.908	6.882	-1.319	-1.319	0.000	0.000	0.000	0.000
28	A	623	ASN	0	-0.074	-0.049	3.675	0.620	1.319	0.000	-0.297	-0.404	0.001
29	A	624	HIS	0	-0.009	-0.002	4.817	0.266	0.317	-0.001	-0.005	-0.045	0.000
30	A	625	SER	0	-0.031	-0.009	4.219	1.204	1.325	-0.001	-0.018	-0.102	0.000
31	A	626	PRO	0	-0.007	-0.001	6.663	-0.345	-0.345	0.000	0.000	0.000	0.000
32	A	627	ILE	0	0.057	0.035	6.574	0.316	0.316	0.000	0.000	0.000	0.000
33	A	628	THR	0	-0.097	-0.063	7.785	0.058	0.058	0.000	0.000	0.000	0.000
34	A	629	MET	0	-0.050	-0.015	9.067	0.026	0.026	0.000	0.000	0.000	0.000
35	A	630	TYR	0	0.004	0.004	9.366	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	631	VAL	0	-0.003	0.003	10.334	0.075	0.075	0.000	0.000	0.000	0.000
37	A	632	ILE	0	0.048	0.020	12.945	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	633	GLN	0	0.010	0.001	12.971	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	634	ALA	0	0.049	0.021	16.497	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	635	ARG	1	0.812	0.882	19.868	0.225	0.225	0.000	0.000	0.000	0.000
41	A	636	THR	0	0.053	0.029	21.829	0.006	0.006	0.000	0.000	0.000	0.000
42	A	637	PRO	0	-0.039	-0.025	25.600	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	638	PHE	0	0.008	0.011	27.704	0.002	0.002	0.000	0.000	0.000	0.000
44	A	639	SER	0	-0.029	0.010	22.763	0.006	0.006	0.000	0.000	0.000	0.000
45	A	640	VAL	0	0.021	0.014	22.662	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	641	GLY	0	-0.025	-0.015	20.138	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	642	TRP	0	-0.017	-0.013	16.290	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	643	GLN	0	-0.027	-0.018	17.607	0.024	0.024	0.000	0.000	0.000	0.000
49	A	644	ALA	0	0.002	0.000	15.791	-0.021	-0.021	0.000	0.000	0.000	0.000
50	A	645	VAL	0	0.008	0.004	17.321	0.010	0.010	0.000	0.000	0.000	0.000
51	A	646	ASN	0	-0.006	0.003	19.196	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	647	THR	0	-0.023	-0.034	18.669	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	648	VAL	0	-0.008	0.022	21.673	0.019	0.019	0.000	0.000	0.000	0.000
54	A	649	PRO	0	0.018	-0.015	19.519	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	650	ASP	-1	-0.888	-0.932	20.419	0.036	0.036	0.000	0.000	0.000	0.000
56	A	651	LEU	0	-0.031	-0.013	14.704	0.006	0.006	0.000	0.000	0.000	0.000
57	A	652	VAL	0	-0.005	0.008	15.310	0.003	0.003	0.000	0.000	0.000	0.000
58	A	653	ASP	-1	-0.788	-0.897	14.047	0.032	0.032	0.000	0.000	0.000	0.000
59	A	654	GLY	0	-0.014	-0.004	11.847	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	655	LYS	1	0.886	0.935	12.463	-0.140	-0.140	0.000	0.000	0.000	0.000
61	A	656	THR	0	-0.042	-0.016	15.902	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	657	PHE	0	-0.028	-0.027	14.110	-0.029	-0.029	0.000	0.000	0.000	0.000
63	A	658	THR	0	-0.001	-0.018	17.955	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	659	ALA	0	-0.014	-0.010	19.915	0.017	0.017	0.000	0.000	0.000	0.000
65	A	660	THR	0	0.004	0.005	21.795	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	661	VAL	0	-0.022	-0.008	20.807	0.008	0.008	0.000	0.000	0.000	0.000
67	A	662	VAL	0	-0.012	-0.027	23.393	0.005	0.005	0.000	0.000	0.000	0.000
68	A	663	GLY	0	-0.005	0.000	25.190	0.000	0.000	0.000	0.000	0.000	0.000
69	A	664	LEU	0	-0.068	-0.021	24.293	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	665	ASN	0	0.024	-0.014	27.869	0.005	0.005	0.000	0.000	0.000	0.000
71	A	666	PRO	0	0.057	0.045	30.648	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	667	TRP	0	-0.005	-0.006	33.741	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	668	VAL	0	0.003	0.022	28.477	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	669	GLU	-1	-0.903	-0.942	28.125	-0.132	-0.132	0.000	0.000	0.000	0.000
75	A	670	TYR	0	0.053	0.017	24.106	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	671	GLU	-1	-0.841	-0.898	21.369	-0.221	-0.221	0.000	0.000	0.000	0.000
77	A	672	PHE	0	0.062	0.010	19.645	0.007	0.007	0.000	0.000	0.000	0.000
78	A	673	ARG	1	0.855	0.934	12.947	0.433	0.433	0.000	0.000	0.000	0.000
79	A	674	THR	0	0.042	0.024	13.356	0.024	0.024	0.000	0.000	0.000	0.000
80	A	675	VAL	0	0.007	-0.002	7.235	-0.084	-0.084	0.000	0.000	0.000	0.000
81	A	676	ALA	0	0.046	0.037	7.024	0.179	0.179	0.000	0.000	0.000	0.000
82	A	677	ALA	0	0.007	-0.001	5.009	-0.279	-0.279	0.000	0.000	0.000	0.000
83	A	678	ASN	0	0.024	0.002	2.685	-1.501	-0.846	0.247	-0.363	-0.539	0.000
84	A	679	VAL	0	-0.001	-0.016	4.651	0.219	0.308	-0.001	-0.003	-0.085	0.000
85	A	680	ILE	0	-0.028	-0.006	2.397	-3.316	-1.486	1.805	-0.913	-2.723	0.007
86	A	681	GLY	0	0.015	0.008	3.602	-1.431	-0.807	0.021	-0.177	-0.467	-0.001
87	A	682	ILE	0	-0.022	-0.016	3.197	-1.425	0.026	0.163	-0.709	-0.905	-0.006
88	A	683	GLY	0	0.026	0.014	2.533	-2.646	-1.367	1.853	-1.360	-1.772	-0.013
89	A	684	GLU	-1	-0.928	-0.969	3.535	-0.529	-0.551	0.018	0.224	-0.220	0.000
90	A	685	PRO	0	-0.051	-0.038	6.243	0.135	0.135	0.000	0.000	0.000	0.000
91	A	686	SER	0	0.000	0.011	9.713	-0.039	-0.039	0.000	0.000	0.000	0.000
92	A	687	ARG	1	0.929	0.947	12.308	0.446	0.446	0.000	0.000	0.000	0.000
93	A	688	PRO	0	-0.027	-0.005	15.470	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	689	SER	0	0.016	0.005	18.139	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	690	GLU	-1	-0.970	-0.983	21.051	-0.171	-0.171	0.000	0.000	0.000	0.000
96	A	691	LYS	1	0.826	0.914	24.385	0.155	0.155	0.000	0.000	0.000	0.000
97	A	692	ARG	1	0.909	0.956	26.450	0.125	0.125	0.000	0.000	0.000	0.000
98	A	693	ARG	1	0.785	0.901	28.555	0.081	0.081	0.000	0.000	0.000	0.000
99	A	694	THR	0	0.005	-0.003	29.340	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	695	GLU	-1	-0.932	-0.974	31.970	-0.059	-0.059	0.000	0.000	0.000	0.000
101	A	696	GLU	-1	-0.794	-0.859	35.415	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	697	ALA	0	0.023	0.019	37.353	0.002	0.002	0.000	0.000	0.000	0.000
103	A	698	LEU	0	0.022	0.023	39.119	0.000	0.000	0.000	0.000	0.000	0.000
104	A	699	PRO	0	-0.009	0.028	39.538	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	700	GLU	-1	-0.890	-0.964	36.380	-0.028	-0.028	0.000	0.000	0.000	0.000
106	A	701	VAL	0	-0.011	-0.006	35.340	0.004	0.004	0.000	0.000	0.000	0.000
107	A	702	THR	0	-0.030	-0.010	38.729	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	703	PRO	0	0.003	-0.001	40.595	0.000	0.000	0.000	0.000	0.000	0.000
109	A	704	ALA	0	0.026	0.020	39.217	0.003	0.003	0.000	0.000	0.000	0.000
110	A	705	ASN	0	-0.076	-0.073	40.490	0.002	0.002	0.000	0.000	0.000	0.000
111	A	706	VAL	0	-0.009	0.010	43.892	0.000	0.000	0.000	0.000	0.000	0.000
112	A	707	SER	0	0.010	0.002	47.044	0.002	0.002	0.000	0.000	0.000	0.000
113	A	708	GLY	0	0.013	-0.004	49.867	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	709	GLY	0	-0.031	0.002	52.881	0.001	0.001	0.000	0.000	0.000	0.000
115	A	710	GLY	0	-0.031	-0.009	56.156	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	711	GLY	0	0.029	0.008	58.821	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	712	SER	0	-0.044	-0.054	60.071	0.001	0.001	0.000	0.000	0.000	0.000
118	A	713	LYS	1	0.835	0.887	63.643	0.008	0.008	0.000	0.000	0.000	0.000
119	A	714	SER	0	-0.008	0.000	66.225	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	715	GLU	-1	-0.748	-0.830	60.580	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	716	LEU	0	-0.009	-0.008	57.866	0.001	0.001	0.000	0.000	0.000	0.000
122	A	717	VAL	0	-0.050	-0.006	54.141	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	718	ILE	0	0.015	0.001	51.475	0.001	0.001	0.000	0.000	0.000	0.000
124	A	719	THR	0	-0.024	-0.028	48.584	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	720	TRP	0	-0.047	-0.023	44.413	0.003	0.003	0.000	0.000	0.000	0.000
126	A	721	GLU	-1	-0.845	-0.905	39.630	-0.021	-0.021	0.000	0.000	0.000	0.000
127	A	722	THR	0	-0.029	-0.020	40.982	0.001	0.001	0.000	0.000	0.000	0.000
128	A	723	VAL	0	-0.007	0.006	37.826	0.000	0.000	0.000	0.000	0.000	0.000
129	A	724	PRO	0	0.029	0.022	33.767	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	725	GLU	-1	-0.837	-0.927	34.315	-0.073	-0.073	0.000	0.000	0.000	0.000
131	A	726	GLU	-1	-0.890	-0.958	29.720	-0.060	-0.060	0.000	0.000	0.000	0.000
132	A	727	LEU	0	-0.018	-0.009	31.800	0.002	0.002	0.000	0.000	0.000	0.000
133	A	728	GLN	0	-0.040	-0.022	35.014	0.003	0.003	0.000	0.000	0.000	0.000
134	A	729	ASN	0	-0.029	-0.023	35.631	0.000	0.000	0.000	0.000	0.000	0.000
135	A	730	GLY	0	0.038	-0.001	37.121	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	731	ARG	1	0.785	0.866	39.431	0.059	0.059	0.000	0.000	0.000	0.000
137	A	732	GLY	0	0.002	-0.006	41.791	0.002	0.002	0.000	0.000	0.000	0.000
138	A	733	PHE	0	0.023	0.014	41.386	0.003	0.003	0.000	0.000	0.000	0.000
139	A	734	GLY	0	-0.018	0.001	43.801	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	735	TYR	0	-0.016	-0.018	42.834	0.001	0.001	0.000	0.000	0.000	0.000
141	A	736	VAL	0	0.009	-0.002	47.772	0.000	0.000	0.000	0.000	0.000	0.000
142	A	737	VAL	0	0.003	0.012	50.592	0.001	0.001	0.000	0.000	0.000	0.000
143	A	738	ALA	0	0.004	-0.002	52.268	0.000	0.000	0.000	0.000	0.000	0.000
144	A	739	PHE	0	-0.001	-0.015	54.297	0.001	0.001	0.000	0.000	0.000	0.000
145	A	740	ARG	1	0.847	0.912	57.006	0.005	0.005	0.000	0.000	0.000	0.000
146	A	741	PRO	0	0.003	0.004	60.047	0.000	0.000	0.000	0.000	0.000	0.000
147	A	742	HIS	0	-0.053	-0.045	59.539	0.001	0.001	0.000	0.000	0.000	0.000
148	A	743	GLY	0	0.018	0.010	61.651	0.000	0.000	0.000	0.000	0.000	0.000
149	A	744	LYS	1	0.808	0.907	62.937	0.004	0.004	0.000	0.000	0.000	0.000
150	A	745	MET	0	0.062	0.018	61.820	0.000	0.000	0.000	0.000	0.000	0.000
151	A	746	ILE	0	-0.002	0.000	61.421	0.000	0.000	0.000	0.000	0.000	0.000
152	A	747	TRP	0	0.037	0.012	54.807	0.000	0.000	0.000	0.000	0.000	0.000
153	A	748	MET	0	-0.027	-0.002	59.451	0.000	0.000	0.000	0.000	0.000	0.000
154	A	749	LEU	0	0.004	-0.007	54.859	0.000	0.000	0.000	0.000	0.000	0.000
155	A	750	THR	0	-0.015	-0.014	55.078	0.000	0.000	0.000	0.000	0.000	0.000
156	A	751	VAL	0	0.030	0.028	51.788	0.000	0.000	0.000	0.000	0.000	0.000
157	A	752	LEU	0	-0.048	-0.028	50.079	0.000	0.000	0.000	0.000	0.000	0.000
158	A	753	ALA	0	0.015	0.013	49.110	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	754	SER	0	0.001	-0.008	46.975	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	755	ALA	0	0.103	0.052	41.704	0.002	0.002	0.000	0.000	0.000	0.000
161	A	756	ASP	-1	-0.900	-0.935	42.661	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	757	ALA	0	-0.062	-0.023	44.326	0.002	0.002	0.000	0.000	0.000	0.000
163	A	758	SER	0	0.067	0.034	45.094	0.001	0.001	0.000	0.000	0.000	0.000
164	A	759	ARG	1	0.923	0.955	46.803	0.020	0.020	0.000	0.000	0.000	0.000
165	A	760	TYR	0	0.014	0.019	50.562	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	761	VAL	0	-0.034	-0.029	53.804	0.001	0.001	0.000	0.000	0.000	0.000
167	A	762	PHE	0	0.039	0.047	57.374	0.000	0.000	0.000	0.000	0.000	0.000
168	A	763	ARG	1	0.859	0.896	60.083	0.014	0.014	0.000	0.000	0.000	0.000
169	A	764	ASN	0	0.021	0.032	63.639	0.000	0.000	0.000	0.000	0.000	0.000
170	A	765	GLU	-1	-0.864	-0.925	66.973	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	766	SER	0	-0.067	-0.043	67.546	0.001	0.001	0.000	0.000	0.000	0.000
172	A	767	VAL	0	-0.040	-0.012	63.680	0.001	0.001	0.000	0.000	0.000	0.000
173	A	768	ARG	1	0.920	0.952	66.542	0.006	0.006	0.000	0.000	0.000	0.000
174	A	769	PRO	0	0.032	0.020	66.088	0.000	0.000	0.000	0.000	0.000	0.000
175	A	770	PHE	0	-0.030	-0.024	60.005	0.001	0.001	0.000	0.000	0.000	0.000
176	A	771	SER	0	-0.024	-0.008	63.782	0.001	0.001	0.000	0.000	0.000	0.000
177	A	772	PRO	0	0.001	0.011	60.379	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	773	PHE	0	0.006	-0.020	58.653	0.000	0.000	0.000	0.000	0.000	0.000
179	A	774	GLU	-1	-0.743	-0.825	56.266	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	775	VAL	0	-0.012	-0.025	52.143	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	776	LYS	1	0.887	0.971	49.723	0.011	0.011	0.000	0.000	0.000	0.000
182	A	777	VAL	0	0.010	-0.002	47.166	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	778	GLY	0	0.059	0.034	46.446	0.001	0.001	0.000	0.000	0.000	0.000
184	A	779	VAL	0	-0.029	-0.002	42.327	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	780	PHE	0	0.014	0.010	45.482	0.001	0.001	0.000	0.000	0.000	0.000
186	A	781	ASN	0	-0.010	-0.015	40.670	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	782	ASN	0	0.006	-0.013	44.041	0.003	0.003	0.000	0.000	0.000	0.000
188	A	783	LYS	1	0.816	0.911	40.539	0.046	0.046	0.000	0.000	0.000	0.000
189	A	784	GLY	0	-0.006	-0.001	44.631	0.002	0.002	0.000	0.000	0.000	0.000
190	A	785	GLU	-1	-0.916	-0.976	45.740	-0.026	-0.026	0.000	0.000	0.000	0.000
191	A	786	GLY	0	0.051	0.034	44.173	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	787	PRO	0	-0.059	-0.010	42.118	0.002	0.002	0.000	0.000	0.000	0.000
193	A	788	PHE	0	-0.002	-0.029	45.367	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	789	SER	0	0.006	0.008	45.134	0.001	0.001	0.000	0.000	0.000	0.000
195	A	790	PRO	0	0.008	-0.006	44.629	0.001	0.001	0.000	0.000	0.000	0.000
196	A	791	THR	0	-0.050	-0.022	47.694	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	792	THR	0	0.018	0.020	49.727	0.002	0.002	0.000	0.000	0.000	0.000
198	A	793	LEU	0	-0.018	-0.020	51.721	0.000	0.000	0.000	0.000	0.000	0.000
199	A	794	VAL	0	0.001	0.018	53.369	0.000	0.000	0.000	0.000	0.000	0.000
200	A	795	TYR	0	-0.023	-0.017	55.936	0.001	0.001	0.000	0.000	0.000	0.000
201	A	796	SER	0	-0.009	-0.021	58.862	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	797	ALA	0	0.002	0.012	61.345	0.001	0.001	0.000	0.000	0.000	0.000
203	A	798	GLU	-1	-0.777	-0.845	62.071	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	799	GLU	-1	-0.878	-0.937	64.507	-0.007	-0.007	0.000	0.000	0.000	0.000
205	A	800	GLU	-1	-0.885	-0.916	67.396	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	801	PRO	0	-0.013	-0.015	67.391	0.001	0.001	0.000	0.000	0.000	0.000
207	A	802	THR	0	0.041	0.022	70.400	0.000	0.000	0.000	0.000	0.000	0.000
208	A	803	LYS	1	0.842	0.907	73.854	0.004	0.004	0.000	0.000	0.000	0.000
209	A	804	PRO	0	0.032	0.039	74.113	0.000	0.000	0.000	0.000	0.000	0.000
210	A	805	PRO	0	-0.029	-0.023	72.207	0.001	0.001	0.000	0.000	0.000	0.000
211	A	806	ALA	0	-0.006	0.008	74.851	0.000	0.000	0.000	0.000	0.000	0.000
212	A	807	SER	0	0.003	-0.025	77.159	0.000	0.000	0.000	0.000	0.000	0.000
213	A	808	ILE	0	-0.013	0.010	75.702	0.000	0.000	0.000	0.000	0.000	0.000
214	A	809	PHE	0	-0.004	0.004	77.171	0.000	0.000	0.000	0.000	0.000	0.000
215	A	810	ALA	0	0.019	0.004	76.039	0.000	0.000	0.000	0.000	0.000	0.000
216	A	811	ARG	1	0.963	0.984	75.777	0.002	0.002	0.000	0.000	0.000	0.000
217	A	812	SER	0	0.005	0.000	75.061	0.000	0.000	0.000	0.000	0.000	0.000
218	A	813	LEU	0	-0.050	-0.025	71.103	0.000	0.000	0.000	0.000	0.000	0.000
219	A	814	SER	0	0.002	-0.037	70.608	0.000	0.000	0.000	0.000	0.000	0.000
220	A	815	ALA	0	-0.002	-0.007	73.287	0.000	0.000	0.000	0.000	0.000	0.000
221	A	816	THR	0	0.000	-0.012	69.001	0.000	0.000	0.000	0.000	0.000	0.000
222	A	817	ASP	-1	-0.809	-0.863	68.199	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	818	ILE	0	-0.003	-0.006	70.670	0.001	0.001	0.000	0.000	0.000	0.000
224	A	819	GLU	-1	-0.834	-0.898	69.572	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	820	VAL	0	-0.001	0.000	71.366	0.000	0.000	0.000	0.000	0.000	0.000
226	A	821	PHE	0	0.027	0.005	71.639	0.000	0.000	0.000	0.000	0.000	0.000
227	A	822	TRP	0	0.019	0.014	68.277	0.000	0.000	0.000	0.000	0.000	0.000
228	A	823	ALA	0	0.033	0.047	74.029	0.000	0.000	0.000	0.000	0.000	0.000
229	A	824	SER	0	-0.002	0.003	71.071	0.000	0.000	0.000	0.000	0.000	0.000
230	A	825	PRO	0	0.011	0.013	71.957	0.000	0.000	0.000	0.000	0.000	0.000
231	A	826	ILE	0	0.042	0.022	74.407	0.000	0.000	0.000	0.000	0.000	0.000
232	A	827	GLY	0	0.000	-0.026	76.060	0.000	0.000	0.000	0.000	0.000	0.000
233	A	828	LYS	1	0.957	0.985	75.030	0.001	0.001	0.000	0.000	0.000	0.000
234	A	829	ASN	0	0.076	0.032	72.887	0.000	0.000	0.000	0.000	0.000	0.000
235	A	830	ARG	1	0.861	0.926	69.259	0.001	0.001	0.000	0.000	0.000	0.000
236	A	831	GLY	0	0.066	0.058	69.732	0.000	0.000	0.000	0.000	0.000	0.000
237	A	832	ARG	1	0.864	0.917	59.280	0.005	0.005	0.000	0.000	0.000	0.000
238	A	833	ILE	0	-0.022	-0.019	65.855	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	834	GLN	0	0.032	0.021	59.237	0.001	0.001	0.000	0.000	0.000	0.000
240	A	835	GLY	0	0.032	0.031	61.807	0.000	0.000	0.000	0.000	0.000	0.000
241	A	836	TYR	0	0.009	-0.008	64.242	0.000	0.000	0.000	0.000	0.000	0.000
242	A	837	GLU	-1	-0.771	-0.861	65.976	-0.010	-0.010	0.000	0.000	0.000	0.000
243	A	838	VAL	0	0.000	-0.004	67.179	0.001	0.001	0.000	0.000	0.000	0.000
244	A	839	LYS	1	0.837	0.923	68.536	0.008	0.008	0.000	0.000	0.000	0.000
245	A	840	TYR	0	-0.002	-0.028	66.338	0.000	0.000	0.000	0.000	0.000	0.000
246	A	841	TRP	0	0.049	0.019	71.858	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	842	ARG	1	0.793	0.863	74.397	0.009	0.009	0.000	0.000	0.000	0.000
248	A	843	HIS	0	0.006	-0.015	76.786	0.000	0.000	0.000	0.000	0.000	0.000
249	A	844	ASP	-1	-0.811	-0.862	78.559	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	845	ASP	-1	-0.863	-0.902	74.529	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	846	LYS	1	0.857	0.917	75.613	0.013	0.013	0.000	0.000	0.000	0.000
252	A	847	GLU	-1	-0.839	-0.915	75.992	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	848	GLU	-1	-0.871	-0.939	74.077	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	849	ASN	0	-0.042	-0.042	71.987	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	850	ALA	0	-0.077	-0.020	70.900	0.000	0.000	0.000	0.000	0.000	0.000
256	A	851	LYS	1	0.986	1.006	66.710	0.010	0.010	0.000	0.000	0.000	0.000
257	A	852	LYS	1	0.878	0.915	65.638	0.011	0.011	0.000	0.000	0.000	0.000
258	A	853	ILE	0	-0.008	0.009	63.409	0.000	0.000	0.000	0.000	0.000	0.000
259	A	854	ARG	1	0.843	0.903	61.714	0.010	0.010	0.000	0.000	0.000	0.000
260	A	855	THR	0	0.021	0.032	61.701	0.000	0.000	0.000	0.000	0.000	0.000
261	A	856	VAL	0	0.019	0.017	57.334	0.000	0.000	0.000	0.000	0.000	0.000
262	A	857	GLY	0	0.041	0.021	60.714	0.001	0.001	0.000	0.000	0.000	0.000
263	A	858	ASN	0	-0.018	-0.032	61.692	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	859	GLN	0	-0.055	-0.010	62.794	0.000	0.000	0.000	0.000	0.000	0.000
265	A	860	THR	0	-0.010	-0.038	66.121	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	861	SER	0	0.022	0.009	68.540	0.000	0.000	0.000	0.000	0.000	0.000
267	A	862	THR	0	0.005	0.003	65.157	0.000	0.000	0.000	0.000	0.000	0.000
268	A	863	LYS	1	0.857	0.918	66.170	0.002	0.002	0.000	0.000	0.000	0.000
269	A	864	ILE	0	-0.027	0.000	66.352	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	865	THR	0	0.061	0.025	64.171	0.000	0.000	0.000	0.000	0.000	0.000
271	A	866	ASN	0	-0.046	-0.024	63.510	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	867	LEU	0	-0.049	-0.005	67.369	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	868	LYS	1	0.963	0.970	69.481	0.010	0.010	0.000	0.000	0.000	0.000
274	A	869	GLY	0	0.055	0.031	73.700	0.000	0.000	0.000	0.000	0.000	0.000
275	A	870	SER	0	-0.056	-0.026	76.305	0.000	0.000	0.000	0.000	0.000	0.000
276	A	871	ALA	0	0.048	0.032	77.565	0.000	0.000	0.000	0.000	0.000	0.000
277	A	872	LEU	0	-0.023	0.000	78.679	0.000	0.000	0.000	0.000	0.000	0.000
278	A	873	TYR	0	0.026	-0.002	73.153	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	874	HIS	0	-0.006	0.000	77.060	0.000	0.000	0.000	0.000	0.000	0.000
280	A	875	LEU	0	0.003	-0.009	72.592	0.000	0.000	0.000	0.000	0.000	0.000
281	A	876	SER	0	0.005	0.014	74.031	0.000	0.000	0.000	0.000	0.000	0.000
282	A	877	VAL	0	0.022	0.006	70.542	0.000	0.000	0.000	0.000	0.000	0.000
283	A	878	LYS	1	0.873	0.930	69.408	0.008	0.008	0.000	0.000	0.000	0.000
284	A	879	ALA	0	0.035	0.024	68.686	0.000	0.000	0.000	0.000	0.000	0.000
285	A	880	TYR	0	-0.042	-0.050	60.938	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	881	ASN	0	-0.051	-0.052	62.885	0.000	0.000	0.000	0.000	0.000	0.000
287	A	882	SER	0	-0.048	-0.055	58.980	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	883	ALA	0	0.027	0.029	60.854	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	884	GLY	0	0.043	0.014	63.690	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	885	THR	0	-0.075	-0.043	65.987	0.000	0.000	0.000	0.000	0.000	0.000
291	A	886	GLY	0	0.083	0.054	68.532	0.000	0.000	0.000	0.000	0.000	0.000
292	A	887	PRO	0	-0.034	-0.021	71.875	0.000	0.000	0.000	0.000	0.000	0.000
293	A	888	SER	0	-0.030	-0.020	74.374	0.000	0.000	0.000	0.000	0.000	0.000
294	A	889	SER	0	-0.021	-0.015	75.484	0.000	0.000	0.000	0.000	0.000	0.000
295	A	890	ALA	0	0.037	0.023	77.446	0.000	0.000	0.000	0.000	0.000	0.000
296	A	891	THR	0	0.028	0.014	78.638	0.000	0.000	0.000	0.000	0.000	0.000
297	A	892	VAL	0	-0.029	-0.005	78.186	0.000	0.000	0.000	0.000	0.000	0.000
298	A	893	ASN	0	0.028	0.015	79.015	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	894	VAL	0	-0.004	0.001	76.666	0.000	0.000	0.000	0.000	0.000	0.000
300	A	895	THR	0	0.046	0.022	78.853	0.000	0.000	0.000	0.000	0.000	0.000
301	A	896	THR	0	-0.033	-0.028	74.530	0.001	0.001	0.000	0.000	0.000	0.000
302	A	897	ARG	1	0.862	0.938	76.672	0.003	0.003	0.000	0.000	0.000	0.000
303	A	898	LYS	1	1.004	1.015	76.674	0.005	0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:596:PRO)