FMO DATABASE

FMODB ID: K95V3

Calculation Name: 5E55-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E55

Chain ID: A

ChEMBL ID:

UniProt ID: Q9JMB8

Base Structure: X-ray

Registration Date: 2023-09-19

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	304
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3469541.566651
FMO2-HF: Nuclear repulsion	3354816.957276
FMO2-HF: Total energy	-114724.609374
FMO2-MP2: Total energy	-115063.378507

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:SER)

Summations of interaction energy for fragment #1(A:596: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.
-14.134	-9.775	7.109	-4.748	-6.72	-0.037

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.018

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	PRO	0	0.006	0.029	3.630	-1.443	0.130	0.012	-0.811	-0.775	0.002
4	A	599	GLY	0	0.002	-0.005	6.041	0.885	0.885	0.000	0.000	0.000	0.000
5	A	600	PRO	0	-0.019	-0.004	7.680	-0.103	-0.103	0.000	0.000	0.000	0.000
6	A	601	PRO	0	-0.044	-0.028	11.318	0.040	0.040	0.000	0.000	0.000	0.000
7	A	602	GLU	-1	-0.876	-0.940	14.059	-0.367	-0.367	0.000	0.000	0.000	0.000
8	A	603	ASP	-1	-0.926	-0.971	16.803	-0.422	-0.422	0.000	0.000	0.000	0.000
9	A	604	VAL	0	-0.041	-0.013	18.549	0.000	0.000	0.000	0.000	0.000	0.000
10	A	605	LYS	1	0.840	0.903	21.274	0.364	0.364	0.000	0.000	0.000	0.000
11	A	606	VAL	0	0.007	-0.001	25.095	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	607	GLU	-1	-0.821	-0.860	27.366	-0.308	-0.308	0.000	0.000	0.000	0.000
13	A	608	HIS	0	0.004	-0.008	30.526	0.024	0.024	0.000	0.000	0.000	0.000
14	A	609	ILE	0	0.025	0.015	31.831	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	610	SER	0	-0.023	-0.032	34.033	0.021	0.021	0.000	0.000	0.000	0.000
16	A	611	SER	0	0.050	0.024	36.633	0.000	0.000	0.000	0.000	0.000	0.000
17	A	612	THR	0	0.039	0.015	35.664	0.000	0.000	0.000	0.000	0.000	0.000
18	A	613	THR	0	-0.020	0.016	32.389	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	614	SER	0	0.034	0.017	28.857	0.012	0.012	0.000	0.000	0.000	0.000
20	A	615	GLN	0	-0.045	-0.011	29.008	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	616	LEU	0	0.023	0.008	23.436	0.014	0.014	0.000	0.000	0.000	0.000
22	A	617	SER	0	-0.047	-0.039	23.410	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	618	TRP	0	0.031	0.020	16.972	0.057	0.057	0.000	0.000	0.000	0.000
24	A	619	ARG	1	0.854	0.932	17.317	0.662	0.662	0.000	0.000	0.000	0.000
25	A	620	PRO	0	0.010	0.009	12.699	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	621	GLY	0	0.074	0.053	10.701	0.155	0.155	0.000	0.000	0.000	0.000
27	A	622	PRO	0	-0.053	-0.029	7.478	-0.138	-0.138	0.000	0.000	0.000	0.000
28	A	623	ASP	-1	-0.777	-0.915	6.999	-3.904	-3.904	0.000	0.000	0.000	0.000
29	A	624	ASN	0	-0.048	-0.029	2.275	-0.304	0.392	1.027	-0.598	-1.125	-0.001
30	A	625	ASN	0	-0.045	-0.030	2.166	-8.432	-7.403	2.838	-1.831	-2.035	-0.027
31	A	626	SER	0	0.003	0.014	2.386	-0.981	0.555	1.047	-1.175	-1.407	-0.009
32	A	627	PRO	0	0.015	0.023	4.915	0.242	0.252	-0.001	-0.007	-0.002	0.000
33	A	628	ILE	0	-0.017	-0.010	8.541	0.194	0.194	0.000	0.000	0.000	0.000
34	A	629	GLN	0	-0.045	-0.048	9.293	0.431	0.431	0.000	0.000	0.000	0.000
35	A	630	ILE	0	-0.045	-0.009	12.193	0.246	0.246	0.000	0.000	0.000	0.000
36	A	631	PHE	0	0.016	0.017	13.261	-0.252	-0.252	0.000	0.000	0.000	0.000
37	A	632	THR	0	-0.033	-0.025	15.736	0.111	0.111	0.000	0.000	0.000	0.000
38	A	633	ILE	0	0.005	0.016	17.860	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	634	GLN	0	0.029	0.014	17.245	0.052	0.052	0.000	0.000	0.000	0.000
40	A	635	THR	0	-0.029	-0.030	21.428	0.007	0.007	0.000	0.000	0.000	0.000
41	A	636	ARG	1	0.851	0.893	24.325	0.192	0.192	0.000	0.000	0.000	0.000
42	A	637	THR	0	0.055	0.028	26.513	0.000	0.000	0.000	0.000	0.000	0.000
43	A	638	PRO	0	0.008	0.002	30.145	0.002	0.002	0.000	0.000	0.000	0.000
44	A	639	PHE	0	0.028	0.020	32.636	0.007	0.007	0.000	0.000	0.000	0.000
45	A	640	SER	0	-0.082	-0.031	26.885	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	641	VAL	0	0.018	0.005	28.055	0.010	0.010	0.000	0.000	0.000	0.000
47	A	642	GLY	0	-0.005	0.003	24.420	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	643	TRP	0	-0.029	-0.007	20.903	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	644	GLN	0	0.002	0.008	22.934	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	645	ALA	0	0.002	-0.005	21.823	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	646	VAL	0	-0.013	-0.008	23.077	0.038	0.038	0.000	0.000	0.000	0.000
52	A	647	ALA	0	0.030	0.030	24.401	-0.039	-0.039	0.000	0.000	0.000	0.000
53	A	648	THR	0	-0.026	-0.039	23.416	0.001	0.001	0.000	0.000	0.000	0.000
54	A	649	VAL	0	-0.010	0.021	26.425	0.008	0.008	0.000	0.000	0.000	0.000
55	A	650	PRO	0	0.025	-0.015	23.797	0.008	0.008	0.000	0.000	0.000	0.000
56	A	651	GLU	-1	-0.912	-0.950	24.850	-0.403	-0.403	0.000	0.000	0.000	0.000
57	A	652	ILE	0	-0.010	-0.001	19.541	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	653	LEU	0	-0.024	0.004	18.943	0.011	0.011	0.000	0.000	0.000	0.000
59	A	654	ASN	0	0.091	0.036	17.087	-0.147	-0.147	0.000	0.000	0.000	0.000
60	A	655	GLY	0	0.043	0.023	14.187	0.013	0.013	0.000	0.000	0.000	0.000
61	A	656	GLN	0	-0.039	-0.014	14.958	0.028	0.028	0.000	0.000	0.000	0.000
62	A	657	THR	0	-0.072	-0.024	17.840	0.119	0.119	0.000	0.000	0.000	0.000
63	A	658	TYR	0	0.027	-0.017	15.379	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	659	ASN	0	-0.023	-0.034	20.553	0.089	0.089	0.000	0.000	0.000	0.000
65	A	660	ALA	0	0.006	0.019	23.812	-0.028	-0.028	0.000	0.000	0.000	0.000
66	A	661	THR	0	-0.018	-0.003	25.676	0.034	0.034	0.000	0.000	0.000	0.000
67	A	662	VAL	0	0.033	0.022	25.528	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	663	VAL	0	-0.045	-0.043	28.045	0.030	0.030	0.000	0.000	0.000	0.000
69	A	664	GLY	0	0.011	0.010	30.132	-0.010	-0.010	0.000	0.000	0.000	0.000
70	A	665	LEU	0	-0.082	-0.021	29.459	0.005	0.005	0.000	0.000	0.000	0.000
71	A	666	SER	0	0.036	0.000	33.140	0.009	0.009	0.000	0.000	0.000	0.000
72	A	667	PRO	0	0.036	0.015	36.155	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	668	TRP	0	-0.014	0.003	38.749	0.003	0.003	0.000	0.000	0.000	0.000
74	A	669	VAL	0	0.010	0.025	33.586	0.009	0.009	0.000	0.000	0.000	0.000
75	A	670	GLU	-1	-0.854	-0.912	33.146	-0.129	-0.129	0.000	0.000	0.000	0.000
76	A	671	TYR	0	0.034	0.001	29.063	0.003	0.003	0.000	0.000	0.000	0.000
77	A	672	GLU	-1	-0.789	-0.851	24.866	-0.213	-0.213	0.000	0.000	0.000	0.000
78	A	673	PHE	0	0.024	-0.005	23.933	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	674	ARG	1	0.891	0.957	17.399	0.425	0.425	0.000	0.000	0.000	0.000
80	A	675	VAL	0	0.030	0.012	16.308	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	676	VAL	0	-0.006	0.005	12.266	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	677	ALA	0	0.043	0.023	10.399	0.063	0.063	0.000	0.000	0.000	0.000
83	A	678	GLY	0	0.011	-0.003	9.264	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	679	ASN	0	-0.007	-0.012	5.333	-1.675	-1.675	0.000	0.000	0.000	0.000
85	A	680	ASN	0	0.022	0.010	7.563	0.017	0.017	0.000	0.000	0.000	0.000
86	A	681	ILE	0	-0.029	-0.016	2.060	0.950	0.465	2.186	-0.326	-1.376	-0.002
87	A	682	GLY	0	-0.003	0.003	5.923	0.472	0.472	0.000	0.000	0.000	0.000
88	A	683	ILE	0	-0.023	-0.015	7.126	-0.566	-0.566	0.000	0.000	0.000	0.000
89	A	684	GLY	0	0.031	0.021	7.053	-0.145	-0.145	0.000	0.000	0.000	0.000
90	A	685	GLU	-1	-0.890	-0.955	8.068	0.068	0.068	0.000	0.000	0.000	0.000
91	A	686	PRO	0	-0.081	-0.045	10.158	-0.148	-0.148	0.000	0.000	0.000	0.000
92	A	687	SER	0	-0.017	-0.016	13.845	0.064	0.064	0.000	0.000	0.000	0.000
93	A	688	LYS	1	0.872	0.921	15.832	0.410	0.410	0.000	0.000	0.000	0.000
94	A	689	PRO	0	-0.014	0.004	18.695	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	690	SER	0	-0.020	-0.018	21.915	0.002	0.002	0.000	0.000	0.000	0.000
96	A	691	GLU	-1	-0.899	-0.944	24.513	-0.154	-0.154	0.000	0.000	0.000	0.000
97	A	692	LEU	0	-0.042	-0.007	27.952	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	693	LEU	0	-0.010	-0.022	30.122	0.011	0.011	0.000	0.000	0.000	0.000
99	A	694	ARG	1	0.789	0.894	32.714	0.119	0.119	0.000	0.000	0.000	0.000
100	A	695	THR	0	-0.060	-0.033	33.829	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	696	LYS	1	0.852	0.915	36.237	0.183	0.183	0.000	0.000	0.000	0.000
102	A	697	ALA	0	0.092	0.054	39.771	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	698	SER	0	-0.074	-0.057	42.503	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	699	VAL	0	0.030	0.045	44.231	0.002	0.002	0.000	0.000	0.000	0.000
105	A	700	PRO	0	-0.012	0.016	44.518	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	701	ASN	0	0.010	-0.008	41.962	0.006	0.006	0.000	0.000	0.000	0.000
107	A	702	VAL	0	-0.025	0.006	41.601	0.000	0.000	0.000	0.000	0.000	0.000
108	A	703	ALA	0	0.023	0.019	45.007	0.004	0.004	0.000	0.000	0.000	0.000
109	A	704	PRO	0	-0.005	0.005	47.164	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	705	GLY	0	0.042	0.027	48.093	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	706	ASN	0	-0.074	-0.061	48.875	0.004	0.004	0.000	0.000	0.000	0.000
112	A	707	ILE	0	-0.018	0.009	51.759	0.003	0.003	0.000	0.000	0.000	0.000
113	A	708	ASN	0	-0.020	-0.011	54.727	0.003	0.003	0.000	0.000	0.000	0.000
114	A	709	GLY	0	0.021	-0.001	57.711	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	710	GLY	0	-0.003	0.013	60.929	0.001	0.001	0.000	0.000	0.000	0.000
116	A	711	GLY	0	-0.016	-0.009	64.181	0.000	0.000	0.000	0.000	0.000	0.000
117	A	712	GLY	0	0.021	0.008	66.794	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	713	SER	0	-0.025	-0.058	68.162	0.001	0.001	0.000	0.000	0.000	0.000
119	A	714	ARG	1	0.875	0.912	71.509	0.025	0.025	0.000	0.000	0.000	0.000
120	A	715	SER	0	-0.002	0.001	73.524	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	716	GLU	-1	-0.766	-0.839	68.223	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	717	LEU	0	-0.006	-0.002	64.993	0.000	0.000	0.000	0.000	0.000	0.000
123	A	718	VAL	0	-0.025	-0.007	61.826	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	719	ILE	0	0.005	-0.001	58.359	0.000	0.000	0.000	0.000	0.000	0.000
125	A	720	THR	0	-0.008	-0.020	55.985	0.002	0.002	0.000	0.000	0.000	0.000
126	A	721	TRP	0	-0.065	-0.026	51.008	0.001	0.001	0.000	0.000	0.000	0.000
127	A	722	GLU	-1	-0.888	-0.948	46.952	-0.062	-0.062	0.000	0.000	0.000	0.000
128	A	723	ALA	0	-0.019	-0.012	47.757	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	724	ILE	0	-0.020	-0.005	44.065	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	725	PRO	0	0.002	-0.003	39.486	0.003	0.003	0.000	0.000	0.000	0.000
131	A	726	GLU	-1	-0.884	-0.936	40.039	-0.088	-0.088	0.000	0.000	0.000	0.000
132	A	727	GLU	-1	-0.897	-0.955	35.749	-0.120	-0.120	0.000	0.000	0.000	0.000
133	A	728	LEU	0	-0.031	-0.024	38.379	-0.011	-0.011	0.000	0.000	0.000	0.000
134	A	729	GLN	0	0.026	0.017	41.041	0.005	0.005	0.000	0.000	0.000	0.000
135	A	730	ASN	0	-0.063	-0.049	39.699	0.005	0.005	0.000	0.000	0.000	0.000
136	A	731	GLY	0	0.088	0.024	42.404	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	732	GLU	-1	-0.925	-0.951	44.649	-0.086	-0.086	0.000	0.000	0.000	0.000
138	A	733	GLY	0	0.016	-0.006	47.012	0.000	0.000	0.000	0.000	0.000	0.000
139	A	734	PHE	0	-0.015	-0.006	47.016	0.001	0.001	0.000	0.000	0.000	0.000
140	A	735	GLY	0	0.030	0.004	49.345	0.005	0.005	0.000	0.000	0.000	0.000
141	A	736	TYR	0	-0.009	-0.008	48.490	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	737	ILE	0	-0.033	-0.029	53.142	0.003	0.003	0.000	0.000	0.000	0.000
143	A	738	VAL	0	0.019	0.027	55.914	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	739	MET	0	-0.022	-0.013	58.034	0.000	0.000	0.000	0.000	0.000	0.000
145	A	740	PHE	0	0.016	-0.003	60.517	0.000	0.000	0.000	0.000	0.000	0.000
146	A	741	ARG	1	0.826	0.898	63.603	0.055	0.055	0.000	0.000	0.000	0.000
147	A	742	PRO	0	0.038	0.030	66.929	0.000	0.000	0.000	0.000	0.000	0.000
148	A	743	VAL	0	-0.010	-0.007	67.382	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	744	GLY	0	-0.008	0.005	68.971	0.002	0.002	0.000	0.000	0.000	0.000
150	A	745	THR	0	-0.060	-0.023	69.407	0.001	0.001	0.000	0.000	0.000	0.000
151	A	746	THR	0	-0.006	-0.013	68.565	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	747	ALA	0	-0.007	-0.002	67.217	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	748	TRP	0	0.005	-0.008	61.512	0.000	0.000	0.000	0.000	0.000	0.000
154	A	749	MET	0	-0.014	0.005	65.220	0.000	0.000	0.000	0.000	0.000	0.000
155	A	750	LYS	1	0.814	0.879	58.243	0.067	0.067	0.000	0.000	0.000	0.000
156	A	751	GLU	-1	-0.904	-0.944	61.023	-0.046	-0.046	0.000	0.000	0.000	0.000
157	A	752	ARG	1	0.857	0.938	55.431	0.066	0.066	0.000	0.000	0.000	0.000
158	A	753	VAL	0	-0.010	0.005	55.695	0.003	0.003	0.000	0.000	0.000	0.000
159	A	754	ALA	0	0.017	0.014	53.450	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	755	LEU	0	0.021	0.009	50.257	0.003	0.003	0.000	0.000	0.000	0.000
161	A	756	VAL	0	0.034	0.037	44.954	0.001	0.001	0.000	0.000	0.000	0.000
162	A	757	GLU	-1	-0.815	-0.911	47.617	-0.061	-0.061	0.000	0.000	0.000	0.000
163	A	758	SER	0	-0.068	-0.029	49.438	0.004	0.004	0.000	0.000	0.000	0.000
164	A	759	SER	0	0.049	0.003	51.673	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	760	LYS	1	0.892	0.946	53.573	0.039	0.039	0.000	0.000	0.000	0.000
166	A	761	PHE	0	-0.018	0.006	57.436	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	762	ILE	0	-0.032	-0.024	60.428	0.001	0.001	0.000	0.000	0.000	0.000
168	A	763	TYR	0	0.073	0.064	64.238	0.001	0.001	0.000	0.000	0.000	0.000
169	A	764	ARG	1	0.848	0.894	66.696	0.035	0.035	0.000	0.000	0.000	0.000
170	A	765	ASN	0	0.019	0.012	70.371	0.001	0.001	0.000	0.000	0.000	0.000
171	A	766	GLU	-1	-0.834	-0.903	73.669	-0.029	-0.029	0.000	0.000	0.000	0.000
172	A	767	SER	0	-0.063	-0.030	76.453	0.001	0.001	0.000	0.000	0.000	0.000
173	A	768	ILE	0	-0.091	-0.024	71.182	0.000	0.000	0.000	0.000	0.000	0.000
174	A	769	MET	0	0.006	0.007	75.434	0.002	0.002	0.000	0.000	0.000	0.000
175	A	770	PRO	0	0.044	0.011	74.140	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	771	LEU	0	-0.085	-0.025	70.567	0.000	0.000	0.000	0.000	0.000	0.000
177	A	772	SER	0	-0.017	-0.020	71.737	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	773	PRO	0	-0.011	0.006	68.700	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	774	PHE	0	0.014	-0.012	65.750	0.000	0.000	0.000	0.000	0.000	0.000
180	A	775	GLU	-1	-0.797	-0.869	63.458	-0.053	-0.053	0.000	0.000	0.000	0.000
181	A	776	VAL	0	-0.013	-0.027	59.485	0.000	0.000	0.000	0.000	0.000	0.000
182	A	777	LYS	1	0.907	0.953	56.196	0.068	0.068	0.000	0.000	0.000	0.000
183	A	778	VAL	0	0.017	0.010	53.290	0.002	0.002	0.000	0.000	0.000	0.000
184	A	779	GLY	0	0.043	0.016	51.909	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	780	VAL	0	-0.008	0.021	47.512	0.004	0.004	0.000	0.000	0.000	0.000
186	A	781	TYR	0	-0.020	-0.010	50.650	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	782	ASN	0	0.004	-0.019	45.778	0.002	0.002	0.000	0.000	0.000	0.000
188	A	783	ASN	0	0.008	-0.007	48.891	0.005	0.005	0.000	0.000	0.000	0.000
189	A	784	GLU	-1	-0.927	-0.951	45.932	-0.106	-0.106	0.000	0.000	0.000	0.000
190	A	785	GLY	0	-0.026	-0.013	49.425	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	786	GLU	-1	-0.848	-0.936	51.117	-0.073	-0.073	0.000	0.000	0.000	0.000
192	A	787	GLY	0	0.026	0.020	49.076	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	788	SER	0	-0.090	-0.048	46.881	0.005	0.005	0.000	0.000	0.000	0.000
194	A	789	LEU	0	-0.009	-0.035	49.795	0.004	0.004	0.000	0.000	0.000	0.000
195	A	790	SER	0	0.025	0.012	51.456	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	791	THR	0	-0.006	-0.007	52.090	0.000	0.000	0.000	0.000	0.000	0.000
197	A	792	VAL	0	-0.049	-0.019	54.443	0.001	0.001	0.000	0.000	0.000	0.000
198	A	793	THR	0	-0.005	0.009	57.388	0.000	0.000	0.000	0.000	0.000	0.000
199	A	794	ILE	0	-0.014	-0.010	59.369	0.000	0.000	0.000	0.000	0.000	0.000
200	A	795	VAL	0	-0.011	0.014	60.976	0.000	0.000	0.000	0.000	0.000	0.000
201	A	796	TYR	0	-0.035	-0.027	63.854	0.000	0.000	0.000	0.000	0.000	0.000
202	A	797	SER	0	-0.009	-0.006	66.943	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	798	GLY	0	0.056	0.038	69.285	0.000	0.000	0.000	0.000	0.000	0.000
204	A	799	GLU	-1	-0.766	-0.846	70.019	-0.027	-0.027	0.000	0.000	0.000	0.000
205	A	800	ASP	-1	-0.823	-0.905	73.098	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	801	GLU	-1	-0.819	-0.909	71.091	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	802	PRO	0	-0.040	-0.018	72.896	0.001	0.001	0.000	0.000	0.000	0.000
208	A	803	GLN	0	-0.019	-0.018	75.897	0.001	0.001	0.000	0.000	0.000	0.000
209	A	804	LEU	0	-0.039	-0.014	78.450	0.001	0.001	0.000	0.000	0.000	0.000
210	A	805	ALA	0	0.056	0.042	77.433	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	806	PRO	0	-0.037	-0.008	75.142	0.000	0.000	0.000	0.000	0.000	0.000
212	A	807	ARG	1	0.948	0.955	78.468	0.012	0.012	0.000	0.000	0.000	0.000
213	A	808	GLY	0	0.040	0.019	80.629	0.000	0.000	0.000	0.000	0.000	0.000
214	A	809	THR	0	-0.042	-0.028	75.382	0.000	0.000	0.000	0.000	0.000	0.000
215	A	810	SER	0	-0.021	0.000	77.048	0.001	0.001	0.000	0.000	0.000	0.000
216	A	811	VAL	0	0.007	-0.010	72.242	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	812	GLN	0	0.011	0.017	73.760	0.000	0.000	0.000	0.000	0.000	0.000
218	A	813	SER	0	0.010	-0.016	69.570	0.000	0.000	0.000	0.000	0.000	0.000
219	A	814	PHE	0	0.018	0.016	69.984	0.001	0.001	0.000	0.000	0.000	0.000
220	A	815	SER	0	-0.019	-0.043	65.705	0.001	0.001	0.000	0.000	0.000	0.000
221	A	816	ALA	0	0.024	0.006	64.632	0.000	0.000	0.000	0.000	0.000	0.000
222	A	817	SER	0	0.008	0.000	61.848	0.001	0.001	0.000	0.000	0.000	0.000
223	A	818	GLU	-1	-0.810	-0.853	63.556	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	819	MET	0	-0.041	-0.001	66.254	0.001	0.001	0.000	0.000	0.000	0.000
225	A	820	GLU	-1	-0.805	-0.868	68.735	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	821	VAL	0	-0.005	0.002	69.925	0.001	0.001	0.000	0.000	0.000	0.000
227	A	822	SER	0	0.030	-0.009	72.292	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	823	TRP	0	-0.058	-0.025	70.646	0.001	0.001	0.000	0.000	0.000	0.000
229	A	824	ASN	0	0.004	0.000	77.464	0.000	0.000	0.000	0.000	0.000	0.000
230	A	825	ALA	0	0.023	0.001	77.852	0.000	0.000	0.000	0.000	0.000	0.000
231	A	826	ILE	0	-0.043	-0.024	77.197	0.001	0.001	0.000	0.000	0.000	0.000
232	A	827	ALA	0	-0.004	0.002	79.972	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	828	TRP	0	0.005	0.009	79.652	0.000	0.000	0.000	0.000	0.000	0.000
234	A	829	ASN	0	0.053	0.019	81.953	0.000	0.000	0.000	0.000	0.000	0.000
235	A	830	ARG	1	0.960	0.969	82.552	0.020	0.020	0.000	0.000	0.000	0.000
236	A	831	ASN	0	-0.024	0.000	83.634	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	832	THR	0	-0.055	-0.023	80.692	0.001	0.001	0.000	0.000	0.000	0.000
238	A	833	GLY	0	0.070	0.040	76.875	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	834	ARG	1	0.809	0.875	70.000	0.029	0.029	0.000	0.000	0.000	0.000
240	A	835	VAL	0	0.009	-0.006	73.592	0.000	0.000	0.000	0.000	0.000	0.000
241	A	836	LEU	0	-0.005	-0.002	68.590	0.000	0.000	0.000	0.000	0.000	0.000
242	A	837	GLY	0	0.015	0.013	69.408	0.000	0.000	0.000	0.000	0.000	0.000
243	A	838	TYR	0	0.015	0.018	69.606	0.001	0.001	0.000	0.000	0.000	0.000
244	A	839	GLU	-1	-0.722	-0.846	65.368	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	840	VAL	0	0.023	0.010	67.358	0.001	0.001	0.000	0.000	0.000	0.000
246	A	841	LEU	0	-0.034	-0.014	66.491	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	842	TYR	0	0.021	-0.004	61.178	0.000	0.000	0.000	0.000	0.000	0.000
248	A	843	TRP	0	0.011	0.011	65.612	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	844	THR	0	-0.035	-0.025	64.222	0.001	0.001	0.000	0.000	0.000	0.000
250	A	845	ASP	-1	-0.844	-0.934	65.741	0.000	0.000	0.000	0.000	0.000	0.000
251	A	846	ASN	0	-0.055	-0.043	63.370	0.002	0.002	0.000	0.000	0.000	0.000
252	A	847	SER	0	-0.002	-0.013	64.885	0.000	0.000	0.000	0.000	0.000	0.000
253	A	848	LYS	1	0.871	0.937	59.522	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	849	GLU	-1	-0.748	-0.820	59.294	0.005	0.005	0.000	0.000	0.000	0.000
255	A	850	SER	0	0.048	0.044	61.363	0.000	0.000	0.000	0.000	0.000	0.000
256	A	851	MET	0	-0.059	-0.016	60.188	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	852	ILE	0	0.044	0.004	61.958	0.000	0.000	0.000	0.000	0.000	0.000
258	A	853	GLY	0	0.012	0.015	61.370	0.000	0.000	0.000	0.000	0.000	0.000
259	A	854	LYS	1	0.848	0.905	61.695	0.018	0.018	0.000	0.000	0.000	0.000
260	A	855	ILE	0	0.012	0.015	61.681	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	856	ARG	1	0.879	0.928	63.353	0.023	0.023	0.000	0.000	0.000	0.000
262	A	857	VAL	0	0.022	0.029	64.775	0.000	0.000	0.000	0.000	0.000	0.000
263	A	858	SER	0	0.025	0.006	66.194	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	859	GLY	0	0.012	0.003	68.502	0.001	0.001	0.000	0.000	0.000	0.000
265	A	860	ASN	0	-0.021	-0.021	71.804	0.000	0.000	0.000	0.000	0.000	0.000
266	A	861	VAL	0	-0.012	0.004	69.617	0.001	0.001	0.000	0.000	0.000	0.000
267	A	862	THR	0	0.001	-0.006	72.644	0.000	0.000	0.000	0.000	0.000	0.000
268	A	863	THR	0	-0.017	-0.030	71.828	0.001	0.001	0.000	0.000	0.000	0.000
269	A	864	LYS	1	0.876	0.926	63.145	0.011	0.011	0.000	0.000	0.000	0.000
270	A	865	ASN	0	0.006	0.008	66.446	0.001	0.001	0.000	0.000	0.000	0.000
271	A	866	ILE	0	-0.053	-0.015	63.815	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	867	THR	0	0.035	0.009	60.668	0.001	0.001	0.000	0.000	0.000	0.000
273	A	868	GLY	0	-0.010	-0.005	59.320	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	869	LEU	0	-0.049	-0.010	59.771	0.001	0.001	0.000	0.000	0.000	0.000
275	A	870	ARG	1	0.815	0.873	58.773	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	871	ALA	0	0.074	0.044	62.690	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	872	ASN	0	-0.046	-0.018	65.072	0.001	0.001	0.000	0.000	0.000	0.000
278	A	873	THR	0	-0.021	-0.012	65.230	0.001	0.001	0.000	0.000	0.000	0.000
279	A	874	ILE	0	0.012	0.015	68.026	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	875	TYR	0	0.021	0.019	62.823	0.000	0.000	0.000	0.000	0.000	0.000
281	A	876	PHE	0	-0.001	-0.006	69.532	0.000	0.000	0.000	0.000	0.000	0.000
282	A	877	ALA	0	0.014	-0.002	69.610	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	878	SER	0	-0.009	0.004	71.156	0.000	0.000	0.000	0.000	0.000	0.000
284	A	879	VAL	0	0.010	0.016	71.172	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	880	ARG	1	0.864	0.927	67.641	0.017	0.017	0.000	0.000	0.000	0.000
286	A	881	ALA	0	0.042	0.023	71.572	0.000	0.000	0.000	0.000	0.000	0.000
287	A	882	TYR	0	-0.049	-0.046	66.622	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	883	ASN	0	-0.069	-0.056	69.864	0.000	0.000	0.000	0.000	0.000	0.000
289	A	884	THR	0	-0.010	-0.039	66.542	0.000	0.000	0.000	0.000	0.000	0.000
290	A	885	ALA	0	-0.028	0.007	66.885	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	886	GLY	0	0.031	0.019	67.710	0.000	0.000	0.000	0.000	0.000	0.000
292	A	887	THR	0	-0.121	-0.071	67.699	0.000	0.000	0.000	0.000	0.000	0.000
293	A	888	GLY	0	0.068	0.048	70.563	0.000	0.000	0.000	0.000	0.000	0.000
294	A	889	PRO	0	-0.024	-0.014	73.218	0.000	0.000	0.000	0.000	0.000	0.000
295	A	890	SER	0	-0.006	-0.038	72.940	0.000	0.000	0.000	0.000	0.000	0.000
296	A	891	SER	0	-0.045	-0.010	74.822	0.000	0.000	0.000	0.000	0.000	0.000
297	A	892	LEU	0	0.005	0.006	76.639	0.000	0.000	0.000	0.000	0.000	0.000
298	A	893	PRO	0	0.001	0.012	75.006	0.000	0.000	0.000	0.000	0.000	0.000
299	A	894	VAL	0	-0.003	0.007	74.883	0.001	0.001	0.000	0.000	0.000	0.000
300	A	895	ASN	0	-0.042	-0.027	73.808	0.000	0.000	0.000	0.000	0.000	0.000
301	A	896	VAL	0	0.027	0.025	71.620	0.000	0.000	0.000	0.000	0.000	0.000
302	A	897	THR	0	-0.016	-0.018	71.159	0.001	0.001	0.000	0.000	0.000	0.000
303	A	898	THR	0	-0.025	-0.012	66.426	0.000	0.000	0.000	0.000	0.000	0.000
304	A	899	LYS	1	0.877	0.925	68.446	-0.003	-0.003	0.000	0.000	0.000	0.000

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