FMO DATABASE

FMODB ID: 9M422

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3440559.487808
FMO2-HF: Nuclear repulsion	3326030.555667
FMO2-HF: Total energy	-114528.93214
FMO2-MP2: Total energy	-114869.637871

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.
-10.714	-2.13	2.706	-3.991	-7.293	-0.007

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 : 0.001 / q_NPA : -0.015

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	598	GLY	0	0.003	-0.012	3.813	-1.486	0.173	-0.016	-0.797	-0.845	0.002
4	A	599	PRO	0	-0.036	-0.009	6.287	0.295	0.295	0.000	0.000	0.000	0.000
5	A	600	PRO	0	-0.027	-0.004	8.858	0.085	0.085	0.000	0.000	0.000	0.000
6	A	601	GLU	-1	-0.953	-0.992	11.719	-0.596	-0.596	0.000	0.000	0.000	0.000
7	A	602	ALA	0	-0.084	-0.057	15.107	0.054	0.054	0.000	0.000	0.000	0.000
8	A	603	VAL	0	0.014	0.012	16.213	0.027	0.027	0.000	0.000	0.000	0.000
9	A	604	THR	0	-0.040	-0.018	18.987	0.007	0.007	0.000	0.000	0.000	0.000
10	A	605	ILE	0	-0.034	-0.026	22.682	0.005	0.005	0.000	0.000	0.000	0.000
11	A	606	ASP	-1	-0.855	-0.899	25.143	-0.150	-0.150	0.000	0.000	0.000	0.000
12	A	607	GLU	-1	-0.955	-0.976	27.577	-0.066	-0.066	0.000	0.000	0.000	0.000
13	A	608	ILE	0	-0.078	-0.056	28.069	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	609	THR	0	0.030	0.026	30.412	0.006	0.006	0.000	0.000	0.000	0.000
15	A	610	ASP	-1	-0.842	-0.927	32.417	-0.052	-0.052	0.000	0.000	0.000	0.000
16	A	611	THR	0	-0.009	-0.003	30.739	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	612	THR	0	-0.036	-0.016	27.971	0.000	0.000	0.000	0.000	0.000	0.000
18	A	613	ALA	0	0.010	0.004	25.245	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	614	GLN	0	0.042	0.061	24.772	0.011	0.011	0.000	0.000	0.000	0.000
20	A	615	LEU	0	-0.002	-0.009	19.541	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	616	SER	0	-0.002	-0.024	20.817	0.019	0.019	0.000	0.000	0.000	0.000
22	A	617	TRP	0	-0.054	-0.017	14.218	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	618	ARG	1	0.950	0.970	16.670	0.343	0.343	0.000	0.000	0.000	0.000
24	A	619	PRO	0	0.013	0.019	12.760	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	620	GLY	0	0.061	0.040	10.403	0.038	0.038	0.000	0.000	0.000	0.000
26	A	621	PRO	0	-0.031	-0.021	8.131	0.090	0.090	0.000	0.000	0.000	0.000
27	A	622	ASP	-1	-0.823	-0.914	6.741	-1.229	-1.229	0.000	0.000	0.000	0.000
28	A	623	ASN	0	-0.069	-0.040	3.316	0.930	1.779	0.007	-0.342	-0.514	0.000
29	A	624	HIS	0	-0.007	-0.001	4.545	0.512	0.587	-0.001	-0.010	-0.063	0.000
30	A	625	SER	0	-0.034	-0.017	4.148	1.626	1.777	0.000	-0.023	-0.128	0.000
31	A	626	PRO	0	-0.013	0.007	6.584	-0.401	-0.401	0.000	0.000	0.000	0.000
32	A	627	ILE	0	0.054	0.028	6.811	0.289	0.289	0.000	0.000	0.000	0.000
33	A	628	THR	0	-0.103	-0.064	8.228	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	629	MET	0	-0.027	-0.002	9.425	0.017	0.017	0.000	0.000	0.000	0.000
35	A	630	TYR	0	0.037	0.024	9.752	-0.163	-0.163	0.000	0.000	0.000	0.000
36	A	631	VAL	0	-0.002	0.008	10.435	0.060	0.060	0.000	0.000	0.000	0.000
37	A	632	ILE	0	0.061	0.017	13.015	-0.085	-0.085	0.000	0.000	0.000	0.000
38	A	633	GLN	0	0.005	0.004	13.594	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	634	ALA	0	0.042	0.014	16.735	-0.017	-0.017	0.000	0.000	0.000	0.000
40	A	635	ARG	1	0.800	0.876	20.126	0.234	0.234	0.000	0.000	0.000	0.000
41	A	636	THR	0	0.029	0.016	21.833	0.005	0.005	0.000	0.000	0.000	0.000
42	A	637	PRO	0	-0.039	-0.029	25.359	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	638	PHE	0	0.010	0.010	28.030	0.000	0.000	0.000	0.000	0.000	0.000
44	A	639	SER	0	-0.034	0.008	22.490	0.005	0.005	0.000	0.000	0.000	0.000
45	A	640	VAL	0	0.019	0.008	22.620	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	641	GLY	0	-0.021	-0.013	20.014	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	642	TRP	0	-0.020	-0.013	16.146	0.003	0.003	0.000	0.000	0.000	0.000
48	A	643	GLN	0	0.005	0.002	17.458	0.022	0.022	0.000	0.000	0.000	0.000
49	A	644	ALA	0	-0.008	0.003	15.990	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	645	VAL	0	0.020	0.011	17.450	0.008	0.008	0.000	0.000	0.000	0.000
51	A	646	ASN	0	-0.008	0.004	19.487	0.003	0.003	0.000	0.000	0.000	0.000
52	A	647	THR	0	-0.009	-0.023	18.927	-0.016	-0.016	0.000	0.000	0.000	0.000
53	A	648	VAL	0	-0.031	0.013	21.964	0.018	0.018	0.000	0.000	0.000	0.000
54	A	649	PRO	0	0.022	-0.013	20.053	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	650	ASP	-1	-0.904	-0.949	20.687	0.053	0.053	0.000	0.000	0.000	0.000
56	A	651	LEU	0	-0.036	-0.014	15.388	0.009	0.009	0.000	0.000	0.000	0.000
57	A	652	VAL	0	0.004	0.007	15.647	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	653	ASP	-1	-0.799	-0.906	14.354	0.065	0.065	0.000	0.000	0.000	0.000
59	A	654	GLY	0	0.001	-0.006	12.385	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	655	LYS	1	0.881	0.937	13.065	-0.143	-0.143	0.000	0.000	0.000	0.000
61	A	656	THR	0	-0.039	-0.012	16.469	-0.017	-0.017	0.000	0.000	0.000	0.000
62	A	657	PHE	0	-0.019	-0.018	14.117	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	658	THR	0	-0.007	-0.008	18.059	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	659	ALA	0	0.004	-0.006	19.944	0.019	0.019	0.000	0.000	0.000	0.000
65	A	660	THR	0	0.004	0.005	21.842	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	661	VAL	0	-0.030	-0.013	21.053	0.007	0.007	0.000	0.000	0.000	0.000
67	A	662	VAL	0	-0.006	-0.028	23.730	0.003	0.003	0.000	0.000	0.000	0.000
68	A	663	GLY	0	-0.006	0.000	25.431	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	664	LEU	0	-0.072	-0.019	24.220	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	665	ASN	0	0.053	0.013	27.983	0.010	0.010	0.000	0.000	0.000	0.000
71	A	666	PRO	0	0.065	0.055	30.772	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	667	TRP	0	-0.006	-0.003	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	668	VAL	0	-0.004	0.007	28.538	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	669	GLU	-1	-0.902	-0.943	28.031	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	670	TYR	0	0.059	0.021	24.022	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	671	GLU	-1	-0.842	-0.894	21.385	-0.230	-0.230	0.000	0.000	0.000	0.000
77	A	672	PHE	0	0.053	0.005	19.365	0.009	0.009	0.000	0.000	0.000	0.000
78	A	673	ARG	1	0.865	0.946	13.204	0.413	0.413	0.000	0.000	0.000	0.000
79	A	674	THR	0	0.023	0.013	13.466	0.031	0.031	0.000	0.000	0.000	0.000
80	A	675	VAL	0	0.009	0.001	7.116	-0.100	-0.100	0.000	0.000	0.000	0.000
81	A	676	ALA	0	0.042	0.032	7.323	0.175	0.175	0.000	0.000	0.000	0.000
82	A	677	ALA	0	-0.004	-0.020	5.314	-0.283	-0.283	0.000	0.000	0.000	0.000
83	A	678	ASN	0	0.000	-0.012	2.558	-2.059	-1.155	0.493	-0.569	-0.827	-0.001
84	A	679	VAL	0	0.014	-0.006	4.621	-0.121	-0.047	-0.001	-0.006	-0.067	0.000
85	A	680	ILE	0	-0.050	-0.010	2.358	-3.031	-1.258	1.794	-0.868	-2.699	0.003
86	A	681	GLY	0	0.053	0.010	2.966	-2.157	-1.384	0.059	-0.287	-0.544	-0.001
87	A	682	ILE	0	-0.037	-0.017	3.663	-0.663	-0.005	0.025	-0.230	-0.452	-0.001
88	A	683	GLY	0	0.035	0.018	2.937	-2.387	-0.885	0.345	-0.869	-0.978	-0.009
89	A	684	GLU	-1	-0.938	-0.971	4.024	-0.940	-0.774	0.001	0.010	-0.176	0.000
90	A	685	PRO	0	-0.053	-0.040	6.455	0.139	0.139	0.000	0.000	0.000	0.000
91	A	686	SER	0	0.017	0.026	10.060	-0.045	-0.045	0.000	0.000	0.000	0.000
92	A	687	ARG	1	0.919	0.944	12.501	0.472	0.472	0.000	0.000	0.000	0.000
93	A	688	PRO	0	-0.017	-0.007	15.586	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	689	SER	0	0.017	0.013	18.280	0.000	0.000	0.000	0.000	0.000	0.000
95	A	690	GLU	-1	-0.985	-0.989	21.124	-0.177	-0.177	0.000	0.000	0.000	0.000
96	A	691	LYS	1	0.850	0.923	24.593	0.161	0.161	0.000	0.000	0.000	0.000
97	A	692	ARG	1	0.971	0.984	26.546	0.122	0.122	0.000	0.000	0.000	0.000
98	A	693	ARG	1	0.834	0.925	28.696	0.084	0.084	0.000	0.000	0.000	0.000
99	A	694	THR	0	0.005	0.000	29.358	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	695	GLU	-1	-0.957	-0.988	31.983	-0.060	-0.060	0.000	0.000	0.000	0.000
101	A	696	GLU	-1	-0.792	-0.874	35.465	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	697	ALA	0	0.028	0.022	37.426	0.002	0.002	0.000	0.000	0.000	0.000
103	A	698	LEU	0	0.012	0.024	39.223	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	699	PRO	0	0.007	0.029	39.633	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	700	GLU	-1	-0.930	-0.980	36.591	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	701	VAL	0	-0.011	0.001	35.601	0.004	0.004	0.000	0.000	0.000	0.000
107	A	702	THR	0	-0.038	-0.013	39.055	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	703	PRO	0	0.018	0.001	40.720	0.000	0.000	0.000	0.000	0.000	0.000
109	A	704	ALA	0	-0.004	0.009	39.424	0.003	0.003	0.000	0.000	0.000	0.000
110	A	705	ASN	0	-0.072	-0.075	40.863	0.001	0.001	0.000	0.000	0.000	0.000
111	A	706	VAL	0	0.001	0.011	44.193	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	707	SER	0	-0.002	-0.016	47.277	0.002	0.002	0.000	0.000	0.000	0.000
113	A	708	GLY	0	0.025	0.008	50.075	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	709	GLY	0	-0.026	0.003	52.912	0.001	0.001	0.000	0.000	0.000	0.000
115	A	710	GLY	0	-0.046	-0.019	56.084	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	711	GLY	0	0.017	-0.001	58.560	0.000	0.000	0.000	0.000	0.000	0.000
117	A	712	SER	0	-0.020	-0.043	60.141	0.001	0.001	0.000	0.000	0.000	0.000
118	A	713	LYS	1	0.923	0.933	63.725	0.008	0.008	0.000	0.000	0.000	0.000
119	A	714	SER	0	-0.013	-0.013	66.144	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	715	GLU	-1	-0.770	-0.833	60.977	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	716	LEU	0	0.020	0.010	58.051	0.001	0.001	0.000	0.000	0.000	0.000
122	A	717	VAL	0	-0.043	-0.008	54.356	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	718	ILE	0	0.030	0.012	51.607	0.001	0.001	0.000	0.000	0.000	0.000
124	A	719	THR	0	0.006	-0.013	48.716	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	720	TRP	0	-0.053	-0.013	44.574	0.003	0.003	0.000	0.000	0.000	0.000
126	A	721	GLU	-1	-0.840	-0.898	39.877	-0.020	-0.020	0.000	0.000	0.000	0.000
127	A	722	THR	0	-0.039	-0.016	40.998	0.001	0.001	0.000	0.000	0.000	0.000
128	A	723	VAL	0	-0.011	-0.001	38.043	0.000	0.000	0.000	0.000	0.000	0.000
129	A	724	PRO	0	0.038	0.018	33.984	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	725	GLU	-1	-0.870	-0.946	34.526	-0.070	-0.070	0.000	0.000	0.000	0.000
131	A	726	GLU	-1	-0.948	-0.978	29.758	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	727	LEU	0	-0.017	-0.020	31.875	0.002	0.002	0.000	0.000	0.000	0.000
133	A	728	GLN	0	-0.030	-0.009	34.997	0.003	0.003	0.000	0.000	0.000	0.000
134	A	729	ASN	0	0.001	-0.008	35.696	0.000	0.000	0.000	0.000	0.000	0.000
135	A	730	GLY	0	0.039	-0.004	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	731	ARG	1	0.771	0.865	39.479	0.060	0.060	0.000	0.000	0.000	0.000
137	A	732	GLY	0	0.011	-0.001	41.966	0.002	0.002	0.000	0.000	0.000	0.000
138	A	733	PHE	0	0.026	0.014	41.172	0.002	0.002	0.000	0.000	0.000	0.000
139	A	734	GLY	0	0.032	0.019	43.927	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	735	TYR	0	-0.030	-0.026	42.984	0.002	0.002	0.000	0.000	0.000	0.000
141	A	736	VAL	0	0.011	0.004	48.006	0.000	0.000	0.000	0.000	0.000	0.000
142	A	737	VAL	0	-0.011	-0.009	50.774	0.001	0.001	0.000	0.000	0.000	0.000
143	A	738	ALA	0	0.017	0.008	52.659	0.000	0.000	0.000	0.000	0.000	0.000
144	A	739	PHE	0	-0.019	-0.018	54.556	0.001	0.001	0.000	0.000	0.000	0.000
145	A	740	ARG	1	0.842	0.902	57.255	0.005	0.005	0.000	0.000	0.000	0.000
146	A	741	PRO	0	-0.016	0.002	60.124	0.001	0.001	0.000	0.000	0.000	0.000
147	A	742	HIS	0	-0.044	-0.035	59.844	0.001	0.001	0.000	0.000	0.000	0.000
148	A	743	GLY	0	0.024	0.019	61.952	0.000	0.000	0.000	0.000	0.000	0.000
149	A	744	LYS	1	0.834	0.919	63.375	0.004	0.004	0.000	0.000	0.000	0.000
150	A	745	MET	0	0.058	0.016	61.950	0.000	0.000	0.000	0.000	0.000	0.000
151	A	746	ILE	0	-0.006	-0.001	61.608	0.000	0.000	0.000	0.000	0.000	0.000
152	A	747	TRP	0	0.013	0.004	55.043	0.000	0.000	0.000	0.000	0.000	0.000
153	A	748	MET	0	-0.033	-0.005	59.645	0.000	0.000	0.000	0.000	0.000	0.000
154	A	749	LEU	0	0.004	-0.007	55.035	0.000	0.000	0.000	0.000	0.000	0.000
155	A	750	THR	0	-0.002	-0.002	55.330	0.000	0.000	0.000	0.000	0.000	0.000
156	A	751	VAL	0	0.018	0.024	51.797	0.000	0.000	0.000	0.000	0.000	0.000
157	A	752	LEU	0	-0.053	-0.028	50.113	0.000	0.000	0.000	0.000	0.000	0.000
158	A	753	ALA	0	0.025	-0.001	49.328	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	754	SER	0	-0.010	0.007	47.440	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	755	ALA	0	0.129	0.062	42.144	0.002	0.002	0.000	0.000	0.000	0.000
161	A	756	ASP	-1	-0.912	-0.943	42.332	-0.044	-0.044	0.000	0.000	0.000	0.000
162	A	757	ALA	0	-0.077	-0.032	44.359	0.002	0.002	0.000	0.000	0.000	0.000
163	A	758	SER	0	0.056	0.025	45.273	0.001	0.001	0.000	0.000	0.000	0.000
164	A	759	ARG	1	0.935	0.950	47.029	0.020	0.020	0.000	0.000	0.000	0.000
165	A	760	TYR	0	0.007	0.021	50.676	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	761	VAL	0	-0.042	-0.026	53.906	0.001	0.001	0.000	0.000	0.000	0.000
167	A	762	PHE	0	0.028	0.031	57.439	0.000	0.000	0.000	0.000	0.000	0.000
168	A	763	ARG	1	0.862	0.906	60.253	0.015	0.015	0.000	0.000	0.000	0.000
169	A	764	ASN	0	0.012	-0.001	63.765	0.000	0.000	0.000	0.000	0.000	0.000
170	A	765	GLU	-1	-0.882	-0.933	66.980	-0.009	-0.009	0.000	0.000	0.000	0.000
171	A	766	SER	0	-0.043	-0.022	67.059	0.001	0.001	0.000	0.000	0.000	0.000
172	A	767	VAL	0	-0.032	-0.010	63.878	0.001	0.001	0.000	0.000	0.000	0.000
173	A	768	ARG	1	0.914	0.959	66.826	0.006	0.006	0.000	0.000	0.000	0.000
174	A	769	PRO	0	0.004	-0.004	66.170	0.000	0.000	0.000	0.000	0.000	0.000
175	A	770	PHE	0	-0.013	-0.020	60.202	0.001	0.001	0.000	0.000	0.000	0.000
176	A	771	SER	0	-0.023	-0.008	63.781	0.001	0.001	0.000	0.000	0.000	0.000
177	A	772	PRO	0	0.018	0.028	60.338	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	773	PHE	0	0.013	-0.017	58.660	0.000	0.000	0.000	0.000	0.000	0.000
179	A	774	GLU	-1	-0.775	-0.858	56.272	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	775	VAL	0	0.008	-0.013	51.912	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	776	LYS	1	0.916	0.981	49.989	0.010	0.010	0.000	0.000	0.000	0.000
182	A	777	VAL	0	0.010	-0.008	47.290	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	778	GLY	0	0.035	0.020	46.869	0.000	0.000	0.000	0.000	0.000	0.000
184	A	779	VAL	0	-0.007	0.003	42.202	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	780	PHE	0	0.014	0.021	45.458	0.001	0.001	0.000	0.000	0.000	0.000
186	A	781	ASN	0	-0.003	-0.010	40.687	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	782	ASN	0	0.006	-0.011	44.457	0.003	0.003	0.000	0.000	0.000	0.000
188	A	783	LYS	1	0.808	0.912	40.238	0.046	0.046	0.000	0.000	0.000	0.000
189	A	784	GLY	0	-0.004	-0.011	44.691	0.002	0.002	0.000	0.000	0.000	0.000
190	A	785	GLU	-1	-0.944	-0.977	46.070	-0.025	-0.025	0.000	0.000	0.000	0.000
191	A	786	GLY	0	0.035	0.020	44.300	0.000	0.000	0.000	0.000	0.000	0.000
192	A	787	PRO	0	-0.037	-0.012	42.475	0.002	0.002	0.000	0.000	0.000	0.000
193	A	788	PHE	0	-0.021	-0.031	45.661	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	789	SER	0	0.029	0.027	45.201	0.001	0.001	0.000	0.000	0.000	0.000
195	A	790	PRO	0	0.014	-0.003	44.657	0.001	0.001	0.000	0.000	0.000	0.000
196	A	791	THR	0	-0.047	-0.027	47.717	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	792	THR	0	0.006	0.017	49.826	0.002	0.002	0.000	0.000	0.000	0.000
198	A	793	LEU	0	-0.013	-0.017	51.867	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	794	VAL	0	0.005	0.019	53.228	0.000	0.000	0.000	0.000	0.000	0.000
200	A	795	TYR	0	-0.024	-0.020	55.877	0.000	0.000	0.000	0.000	0.000	0.000
201	A	796	SER	0	-0.038	-0.015	58.810	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	797	ALA	0	0.009	0.020	61.136	0.001	0.001	0.000	0.000	0.000	0.000
203	A	798	GLU	-1	-0.776	-0.849	62.386	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	799	GLU	-1	-0.913	-0.954	64.658	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	800	GLU	-1	-0.934	-0.945	67.525	-0.008	-0.008	0.000	0.000	0.000	0.000
206	A	801	PRO	0	-0.036	-0.023	67.534	0.001	0.001	0.000	0.000	0.000	0.000
207	A	802	THR	0	0.075	0.030	70.588	0.000	0.000	0.000	0.000	0.000	0.000
208	A	803	LYS	1	0.858	0.923	74.006	0.004	0.004	0.000	0.000	0.000	0.000
209	A	804	PRO	0	0.017	0.027	74.202	0.000	0.000	0.000	0.000	0.000	0.000
210	A	805	PRO	0	0.004	-0.008	72.477	0.001	0.001	0.000	0.000	0.000	0.000
211	A	806	ALA	0	0.003	0.008	75.153	0.000	0.000	0.000	0.000	0.000	0.000
212	A	807	SER	0	-0.013	-0.024	77.369	0.000	0.000	0.000	0.000	0.000	0.000
213	A	808	ILE	0	-0.004	0.011	75.649	0.000	0.000	0.000	0.000	0.000	0.000
214	A	809	PHE	0	-0.015	0.000	77.286	0.000	0.000	0.000	0.000	0.000	0.000
215	A	810	ALA	0	0.019	0.005	75.872	0.000	0.000	0.000	0.000	0.000	0.000
216	A	811	ARG	1	0.969	0.987	75.881	0.002	0.002	0.000	0.000	0.000	0.000
217	A	812	SER	0	0.000	0.002	75.337	0.000	0.000	0.000	0.000	0.000	0.000
218	A	813	LEU	0	-0.050	-0.024	70.905	0.000	0.000	0.000	0.000	0.000	0.000
219	A	814	SER	0	0.026	-0.020	70.897	0.000	0.000	0.000	0.000	0.000	0.000
220	A	815	ALA	0	-0.025	-0.019	73.837	0.000	0.000	0.000	0.000	0.000	0.000
221	A	816	THR	0	-0.001	-0.010	69.182	0.000	0.000	0.000	0.000	0.000	0.000
222	A	817	ASP	-1	-0.802	-0.871	68.270	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	818	ILE	0	-0.018	-0.008	70.808	0.001	0.001	0.000	0.000	0.000	0.000
224	A	819	GLU	-1	-0.829	-0.901	69.841	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	820	VAL	0	-0.013	-0.010	71.465	0.000	0.000	0.000	0.000	0.000	0.000
226	A	821	PHE	0	0.038	0.013	71.769	0.000	0.000	0.000	0.000	0.000	0.000
227	A	822	TRP	0	0.005	0.003	68.308	0.000	0.000	0.000	0.000	0.000	0.000
228	A	823	ALA	0	0.030	0.044	73.860	0.000	0.000	0.000	0.000	0.000	0.000
229	A	824	SER	0	0.003	-0.002	71.353	0.000	0.000	0.000	0.000	0.000	0.000
230	A	825	PRO	0	0.031	0.022	72.086	0.000	0.000	0.000	0.000	0.000	0.000
231	A	826	ILE	0	0.016	0.003	74.487	0.000	0.000	0.000	0.000	0.000	0.000
232	A	827	GLY	0	0.062	0.027	76.214	0.000	0.000	0.000	0.000	0.000	0.000
233	A	828	LYS	1	0.885	0.943	75.416	0.001	0.001	0.000	0.000	0.000	0.000
234	A	829	ASN	0	0.110	0.045	73.167	0.000	0.000	0.000	0.000	0.000	0.000
235	A	830	ARG	1	0.832	0.911	69.618	0.001	0.001	0.000	0.000	0.000	0.000
236	A	831	GLY	0	0.065	0.043	69.758	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	832	ARG	1	0.856	0.918	59.492	0.005	0.005	0.000	0.000	0.000	0.000
238	A	833	ILE	0	-0.009	-0.015	66.143	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	834	GLN	0	0.018	0.010	59.476	0.001	0.001	0.000	0.000	0.000	0.000
240	A	835	GLY	0	0.052	0.035	62.055	0.000	0.000	0.000	0.000	0.000	0.000
241	A	836	TYR	0	-0.009	-0.022	64.292	0.000	0.000	0.000	0.000	0.000	0.000
242	A	837	GLU	-1	-0.773	-0.875	65.770	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	838	VAL	0	-0.001	-0.001	67.406	0.000	0.000	0.000	0.000	0.000	0.000
244	A	839	LYS	1	0.853	0.920	68.728	0.009	0.009	0.000	0.000	0.000	0.000
245	A	840	TYR	0	0.011	-0.012	66.772	0.000	0.000	0.000	0.000	0.000	0.000
246	A	841	TRP	0	0.052	0.019	72.171	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	842	ARG	1	0.816	0.876	74.659	0.010	0.010	0.000	0.000	0.000	0.000
248	A	843	HIS	0	0.000	-0.016	76.728	0.000	0.000	0.000	0.000	0.000	0.000
249	A	844	ASP	-1	-0.812	-0.857	78.608	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	845	ASP	-1	-0.885	-0.913	74.765	-0.012	-0.012	0.000	0.000	0.000	0.000
251	A	846	LYS	1	0.867	0.912	75.483	0.014	0.014	0.000	0.000	0.000	0.000
252	A	847	GLU	-1	-0.833	-0.912	76.137	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	848	GLU	-1	-0.907	-0.950	73.975	-0.013	-0.013	0.000	0.000	0.000	0.000
254	A	849	ASN	0	-0.052	-0.044	71.928	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	850	ALA	0	-0.063	-0.014	71.100	0.000	0.000	0.000	0.000	0.000	0.000
256	A	851	LYS	1	0.966	0.997	66.767	0.011	0.011	0.000	0.000	0.000	0.000
257	A	852	LYS	1	0.873	0.909	65.838	0.012	0.012	0.000	0.000	0.000	0.000
258	A	853	ILE	0	-0.010	0.007	63.790	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	854	ARG	1	0.853	0.909	61.673	0.011	0.011	0.000	0.000	0.000	0.000
260	A	855	THR	0	0.004	0.019	62.294	0.000	0.000	0.000	0.000	0.000	0.000
261	A	856	VAL	0	0.029	0.025	57.145	0.000	0.000	0.000	0.000	0.000	0.000
262	A	857	GLY	0	0.039	0.031	60.494	0.001	0.001	0.000	0.000	0.000	0.000
263	A	858	ASN	0	-0.014	-0.031	61.639	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	859	GLN	0	-0.057	-0.009	62.710	0.000	0.000	0.000	0.000	0.000	0.000
265	A	860	THR	0	-0.005	-0.030	66.111	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	861	SER	0	0.010	0.000	68.425	0.000	0.000	0.000	0.000	0.000	0.000
267	A	862	THR	0	0.006	-0.005	65.592	0.000	0.000	0.000	0.000	0.000	0.000
268	A	863	LYS	1	0.874	0.924	66.437	0.003	0.003	0.000	0.000	0.000	0.000
269	A	864	ILE	0	-0.048	0.006	66.352	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	865	THR	0	0.062	0.021	64.069	0.000	0.000	0.000	0.000	0.000	0.000
271	A	866	ASN	0	-0.030	-0.013	63.331	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	867	LEU	0	-0.039	0.002	67.456	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	868	LYS	1	0.956	0.968	70.172	0.011	0.011	0.000	0.000	0.000	0.000
274	A	869	GLY	0	0.055	-0.004	73.898	0.000	0.000	0.000	0.000	0.000	0.000
275	A	870	SER	0	-0.035	-0.026	76.374	0.000	0.000	0.000	0.000	0.000	0.000
276	A	871	ALA	0	0.045	0.032	77.417	0.000	0.000	0.000	0.000	0.000	0.000
277	A	872	LEU	0	-0.006	0.005	79.023	0.000	0.000	0.000	0.000	0.000	0.000
278	A	873	TYR	0	0.030	0.003	73.164	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	874	HIS	0	0.001	0.009	77.406	0.000	0.000	0.000	0.000	0.000	0.000
280	A	875	LEU	0	-0.004	-0.017	72.886	0.000	0.000	0.000	0.000	0.000	0.000
281	A	876	SER	0	0.012	0.014	74.263	0.000	0.000	0.000	0.000	0.000	0.000
282	A	877	VAL	0	0.003	0.004	70.544	0.000	0.000	0.000	0.000	0.000	0.000
283	A	878	LYS	1	0.889	0.952	69.646	0.009	0.009	0.000	0.000	0.000	0.000
284	A	879	ALA	0	0.045	0.029	68.806	0.000	0.000	0.000	0.000	0.000	0.000
285	A	880	TYR	0	-0.038	-0.045	61.021	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	881	ASN	0	-0.036	-0.050	63.144	0.000	0.000	0.000	0.000	0.000	0.000
287	A	882	SER	0	-0.062	-0.054	59.395	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	883	ALA	0	0.034	0.036	61.172	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	884	GLY	0	0.017	0.012	63.990	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	885	THR	0	-0.077	-0.048	65.819	0.000	0.000	0.000	0.000	0.000	0.000
291	A	886	GLY	0	0.090	0.060	68.497	0.000	0.000	0.000	0.000	0.000	0.000
292	A	887	PRO	0	-0.029	-0.019	71.870	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	888	SER	0	-0.033	-0.015	74.368	0.000	0.000	0.000	0.000	0.000	0.000
294	A	889	SER	0	-0.031	-0.016	75.615	0.000	0.000	0.000	0.000	0.000	0.000
295	A	890	ALA	0	0.029	0.014	77.582	0.000	0.000	0.000	0.000	0.000	0.000
296	A	891	THR	0	0.037	0.008	78.870	0.000	0.000	0.000	0.000	0.000	0.000
297	A	892	VAL	0	-0.031	0.003	78.561	0.000	0.000	0.000	0.000	0.000	0.000
298	A	893	ASN	0	0.004	0.001	79.495	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	894	VAL	0	0.007	0.008	76.815	0.000	0.000	0.000	0.000	0.000	0.000
300	A	895	THR	0	0.047	0.016	79.206	0.000	0.000	0.000	0.000	0.000	0.000
301	A	896	THR	0	-0.047	-0.032	74.834	0.001	0.001	0.000	0.000	0.000	0.000
302	A	897	ARG	1	0.870	0.940	77.035	0.003	0.003	0.000	0.000	0.000	0.000
303	A	898	LYS	1	0.983	1.045	76.691	0.005	0.005	0.000	0.000	0.000	0.000

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