FMO DATABASE

FMODB ID: R9998

Calculation Name: 4E9L-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E9L

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	314
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3016098.852808
FMO2-HF: Nuclear repulsion	2906632.698044
FMO2-HF: Total energy	-109466.154764
FMO2-MP2: Total energy	-109787.049463

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:678:PHE)

Summations of interaction energy for fragment #1(A:678:PHE)

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.
-16.474	-10.296	2.306	-3.277	-5.206	-0.031

Interaction energy analysis for fragmet #1(A:678:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.011

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	680	ALA	0	0.010	0.022	2.740	-4.807	-1.291	0.574	-1.866	-2.224	-0.011
4	A	681	GLY	0	-0.019	-0.015	4.067	1.253	1.372	0.000	-0.009	-0.110	0.000
5	A	682	PRO	0	-0.028	-0.032	7.024	0.043	0.043	0.000	0.000	0.000	0.000
6	A	683	LEU	0	-0.009	0.001	10.101	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	684	ASP	-1	-0.845	-0.936	11.516	-0.925	-0.925	0.000	0.000	0.000	0.000
8	A	685	ALA	0	0.002	-0.004	13.008	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	686	ALA	0	-0.011	-0.005	15.879	0.042	0.042	0.000	0.000	0.000	0.000
10	A	687	HIS	0	-0.059	-0.026	11.469	0.137	0.137	0.000	0.000	0.000	0.000
11	A	688	SER	0	-0.040	-0.002	13.091	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	689	SER	0	-0.042	-0.027	14.685	0.097	0.097	0.000	0.000	0.000	0.000
13	A	690	ILE	0	0.027	0.005	17.779	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	691	THR	0	-0.032	-0.004	20.521	0.036	0.036	0.000	0.000	0.000	0.000
15	A	692	LEU	0	0.002	0.007	22.977	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	693	ASN	0	-0.023	0.004	26.024	0.013	0.013	0.000	0.000	0.000	0.000
17	A	694	PRO	0	-0.003	0.005	27.885	0.003	0.003	0.000	0.000	0.000	0.000
18	A	695	ASP	-1	-0.788	-0.934	30.658	-0.237	-0.237	0.000	0.000	0.000	0.000
19	A	696	LYS	1	0.869	0.928	32.091	0.201	0.201	0.000	0.000	0.000	0.000
20	A	697	PRO	0	-0.002	0.032	33.225	0.011	0.011	0.000	0.000	0.000	0.000
21	A	698	VAL	0	0.010	-0.001	35.658	0.002	0.002	0.000	0.000	0.000	0.000
22	A	699	VAL	0	-0.014	-0.005	38.420	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	700	GLY	0	-0.040	-0.013	39.712	0.007	0.007	0.000	0.000	0.000	0.000
24	A	701	GLY	0	-0.020	0.007	37.596	0.004	0.004	0.000	0.000	0.000	0.000
25	A	702	THR	0	-0.069	-0.053	32.406	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	703	VAL	0	0.010	0.006	29.115	0.003	0.003	0.000	0.000	0.000	0.000
27	A	704	THR	0	-0.034	-0.027	24.617	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	705	ALA	0	0.008	0.012	23.832	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	706	ILE	0	-0.012	-0.028	18.747	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	707	TRP	0	-0.014	-0.011	16.094	0.007	0.007	0.000	0.000	0.000	0.000
31	A	708	THR	0	-0.023	-0.017	13.023	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	709	ALA	0	0.020	0.008	12.368	0.029	0.029	0.000	0.000	0.000	0.000
33	A	710	LYS	1	0.958	0.979	8.807	1.263	1.263	0.000	0.000	0.000	0.000
34	A	711	ASP	-1	-0.719	-0.837	4.902	-4.790	-4.717	-0.001	-0.003	-0.069	0.000
35	A	712	ALA	0	0.035	-0.005	8.313	0.053	0.053	0.000	0.000	0.000	0.000
36	A	713	ASN	0	-0.109	-0.046	5.297	0.705	0.705	0.000	0.000	0.000	0.000
37	A	714	ASP	-1	-0.927	-0.946	6.476	-1.851	-1.851	0.000	0.000	0.000	0.000
38	A	715	ASN	0	-0.069	-0.045	2.682	-5.215	-2.861	1.734	-1.391	-2.696	-0.020
39	A	716	PRO	0	-0.004	-0.001	4.962	0.471	0.587	-0.001	-0.008	-0.107	0.000
40	A	717	VAL	0	0.005	-0.004	6.445	-0.590	-0.590	0.000	0.000	0.000	0.000
41	A	718	THR	0	-0.048	-0.022	8.755	0.262	0.262	0.000	0.000	0.000	0.000
42	A	719	GLY	0	0.005	-0.002	10.894	-0.111	-0.111	0.000	0.000	0.000	0.000
43	A	720	LEU	0	-0.043	-0.007	12.831	0.079	0.079	0.000	0.000	0.000	0.000
44	A	721	ASN	0	-0.020	-0.026	15.063	0.092	0.092	0.000	0.000	0.000	0.000
45	A	722	PRO	0	-0.039	-0.012	18.068	0.011	0.011	0.000	0.000	0.000	0.000
46	A	723	ASP	-1	-0.769	-0.861	20.173	-0.394	-0.394	0.000	0.000	0.000	0.000
47	A	724	ALA	0	-0.018	-0.020	23.357	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	725	PRO	0	-0.012	-0.013	24.412	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	726	SER	0	-0.001	0.011	25.698	0.035	0.035	0.000	0.000	0.000	0.000
50	A	727	LEU	0	-0.032	-0.010	27.738	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	728	SER	0	-0.028	-0.021	30.625	0.012	0.012	0.000	0.000	0.000	0.000
52	A	729	GLY	0	0.102	0.052	32.970	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	730	ALA	0	-0.008	-0.021	35.661	0.003	0.003	0.000	0.000	0.000	0.000
54	A	731	ALA	0	0.040	0.028	36.070	0.006	0.006	0.000	0.000	0.000	0.000
55	A	732	ALA	0	0.002	0.017	34.076	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	733	ALA	0	-0.023	-0.006	35.518	0.002	0.002	0.000	0.000	0.000	0.000
57	A	734	GLY	0	-0.025	-0.017	38.794	0.005	0.005	0.000	0.000	0.000	0.000
58	A	735	SER	0	-0.031	-0.019	34.234	0.006	0.006	0.000	0.000	0.000	0.000
59	A	736	THR	0	-0.052	-0.027	33.456	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	737	ALA	0	0.019	0.017	27.979	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	738	SER	0	-0.026	0.000	26.458	0.010	0.010	0.000	0.000	0.000	0.000
62	A	739	GLY	0	-0.009	-0.010	25.409	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	740	TRP	0	0.001	-0.009	20.247	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	741	THR	0	-0.047	-0.018	19.251	0.024	0.024	0.000	0.000	0.000	0.000
65	A	742	ASP	-1	-0.798	-0.906	13.638	-0.913	-0.913	0.000	0.000	0.000	0.000
66	A	743	ASN	0	-0.077	-0.051	15.727	0.140	0.140	0.000	0.000	0.000	0.000
67	A	744	GLY	0	-0.016	0.004	11.531	0.079	0.079	0.000	0.000	0.000	0.000
68	A	745	ASP	-1	-0.841	-0.907	10.088	-0.847	-0.847	0.000	0.000	0.000	0.000
69	A	746	GLY	0	-0.002	-0.002	10.750	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	747	THR	0	-0.099	-0.062	11.376	0.099	0.099	0.000	0.000	0.000	0.000
71	A	748	TRP	0	0.013	0.012	13.106	0.130	0.130	0.000	0.000	0.000	0.000
72	A	749	THR	0	-0.014	-0.018	17.716	0.018	0.018	0.000	0.000	0.000	0.000
73	A	750	ALA	0	0.015	0.016	21.372	0.013	0.013	0.000	0.000	0.000	0.000
74	A	751	GLN	0	0.019	0.022	24.693	0.007	0.007	0.000	0.000	0.000	0.000
75	A	752	ILE	0	0.022	0.003	27.709	0.003	0.003	0.000	0.000	0.000	0.000
76	A	753	SER	0	-0.022	-0.004	30.697	0.013	0.013	0.000	0.000	0.000	0.000
77	A	754	LEU	0	-0.010	-0.014	33.547	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	755	GLY	0	0.049	0.037	36.323	0.010	0.010	0.000	0.000	0.000	0.000
79	A	756	THR	0	-0.004	-0.027	39.500	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	757	THR	0	-0.008	0.021	40.909	0.008	0.008	0.000	0.000	0.000	0.000
81	A	758	ALA	0	0.002	-0.009	40.114	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	759	GLY	0	-0.014	-0.015	39.433	0.003	0.003	0.000	0.000	0.000	0.000
83	A	760	GLU	-1	-0.929	-0.962	33.498	-0.244	-0.244	0.000	0.000	0.000	0.000
84	A	761	LEU	0	-0.020	-0.003	31.076	0.006	0.006	0.000	0.000	0.000	0.000
85	A	762	ASP	-1	-0.861	-0.931	29.642	-0.290	-0.290	0.000	0.000	0.000	0.000
86	A	763	VAL	0	-0.020	-0.030	25.117	0.006	0.006	0.000	0.000	0.000	0.000
87	A	764	MET	0	-0.012	0.014	22.606	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	765	PRO	0	0.001	0.011	19.493	0.036	0.036	0.000	0.000	0.000	0.000
89	A	766	LYS	1	0.926	0.960	21.501	0.365	0.365	0.000	0.000	0.000	0.000
90	A	767	LEU	0	0.038	0.028	16.059	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	768	ASN	0	-0.077	-0.045	19.873	0.044	0.044	0.000	0.000	0.000	0.000
92	A	769	GLY	0	-0.035	-0.029	23.193	0.022	0.022	0.000	0.000	0.000	0.000
93	A	770	GLN	0	-0.072	-0.035	20.970	0.018	0.018	0.000	0.000	0.000	0.000
94	A	771	ASP	-1	-0.859	-0.941	21.478	-0.468	-0.468	0.000	0.000	0.000	0.000
95	A	772	ALA	0	-0.016	-0.014	17.225	-0.046	-0.046	0.000	0.000	0.000	0.000
96	A	773	ALA	0	-0.036	-0.031	16.894	-0.088	-0.088	0.000	0.000	0.000	0.000
97	A	774	ALA	0	0.019	0.020	18.350	0.054	0.054	0.000	0.000	0.000	0.000
98	A	775	ASN	0	-0.049	-0.035	19.901	0.070	0.070	0.000	0.000	0.000	0.000
99	A	776	ALA	0	0.004	0.016	22.537	-0.026	-0.026	0.000	0.000	0.000	0.000
100	A	777	ALA	0	-0.021	-0.002	24.195	0.005	0.005	0.000	0.000	0.000	0.000
101	A	778	LYS	1	0.897	0.948	25.827	0.303	0.303	0.000	0.000	0.000	0.000
102	A	779	VAL	0	-0.003	0.011	29.575	0.000	0.000	0.000	0.000	0.000	0.000
103	A	780	THR	0	-0.054	-0.023	32.067	0.010	0.010	0.000	0.000	0.000	0.000
104	A	781	VAL	0	0.016	0.007	34.936	0.001	0.001	0.000	0.000	0.000	0.000
105	A	782	VAL	0	-0.028	-0.022	37.147	0.007	0.007	0.000	0.000	0.000	0.000
106	A	783	ALA	0	0.026	0.005	40.430	0.000	0.000	0.000	0.000	0.000	0.000
107	A	784	ASP	-1	-0.861	-0.934	43.635	-0.120	-0.120	0.000	0.000	0.000	0.000
108	A	785	ALA	0	-0.071	-0.043	45.130	0.002	0.002	0.000	0.000	0.000	0.000
109	A	786	LEU	0	-0.025	-0.019	48.163	0.001	0.001	0.000	0.000	0.000	0.000
110	A	787	SER	0	0.012	0.011	51.178	0.005	0.005	0.000	0.000	0.000	0.000
111	A	788	SER	0	0.004	-0.005	53.474	0.000	0.000	0.000	0.000	0.000	0.000
112	A	789	ASN	0	-0.050	-0.016	56.716	0.000	0.000	0.000	0.000	0.000	0.000
113	A	790	GLN	0	-0.006	0.011	52.913	0.000	0.000	0.000	0.000	0.000	0.000
114	A	791	SER	0	-0.011	0.017	54.569	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	792	LYS	1	0.950	0.974	56.452	0.076	0.076	0.000	0.000	0.000	0.000
116	A	793	VAL	0	0.006	0.000	59.270	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	794	SER	0	-0.068	-0.024	61.929	0.003	0.003	0.000	0.000	0.000	0.000
118	A	795	VAL	0	0.034	0.007	64.467	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	796	ALA	0	-0.030	-0.012	66.759	0.000	0.000	0.000	0.000	0.000	0.000
120	A	797	GLU	-1	-0.868	-0.920	68.067	-0.057	-0.057	0.000	0.000	0.000	0.000
121	A	798	ASP	-1	-0.872	-0.937	71.832	-0.053	-0.053	0.000	0.000	0.000	0.000
122	A	799	HIS	0	-0.068	-0.037	73.509	0.003	0.003	0.000	0.000	0.000	0.000
123	A	800	VAL	0	0.015	0.012	72.881	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	801	LYS	1	0.930	0.975	76.316	0.047	0.047	0.000	0.000	0.000	0.000
125	A	802	ALA	0	0.028	0.011	77.797	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	803	GLY	0	-0.025	-0.003	77.473	0.001	0.001	0.000	0.000	0.000	0.000
127	A	804	GLU	-1	-0.949	-0.960	75.386	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	805	SER	0	-0.033	-0.034	70.064	0.000	0.000	0.000	0.000	0.000	0.000
129	A	806	THR	0	0.020	0.007	68.835	0.000	0.000	0.000	0.000	0.000	0.000
130	A	807	THR	0	-0.051	-0.018	63.257	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	808	VAL	0	0.006	0.002	62.675	0.001	0.001	0.000	0.000	0.000	0.000
132	A	809	THR	0	-0.018	-0.019	58.910	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	810	LEU	0	-0.002	-0.005	55.781	0.002	0.002	0.000	0.000	0.000	0.000
134	A	811	VAL	0	-0.028	-0.018	54.124	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	812	ALA	0	0.005	-0.005	52.183	0.003	0.003	0.000	0.000	0.000	0.000
136	A	813	LYS	1	0.938	0.962	50.538	0.096	0.096	0.000	0.000	0.000	0.000
137	A	814	ASP	-1	-0.656	-0.796	45.977	-0.118	-0.118	0.000	0.000	0.000	0.000
138	A	815	ALA	0	-0.026	-0.047	49.477	0.003	0.003	0.000	0.000	0.000	0.000
139	A	816	HIS	0	-0.022	-0.002	45.385	0.005	0.005	0.000	0.000	0.000	0.000
140	A	817	GLY	0	-0.016	0.002	48.775	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	818	ASN	0	-0.062	-0.049	44.497	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	819	ALA	0	0.003	-0.001	47.344	0.004	0.004	0.000	0.000	0.000	0.000
143	A	820	ILE	0	0.020	0.014	46.612	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	821	SER	0	-0.017	0.005	45.182	0.004	0.004	0.000	0.000	0.000	0.000
145	A	822	GLY	0	-0.010	-0.003	46.563	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	823	LEU	0	-0.041	-0.014	47.581	0.002	0.002	0.000	0.000	0.000	0.000
147	A	824	SER	0	-0.020	-0.005	50.359	0.002	0.002	0.000	0.000	0.000	0.000
148	A	825	LEU	0	-0.034	-0.019	52.581	0.002	0.002	0.000	0.000	0.000	0.000
149	A	826	SER	0	0.002	-0.002	56.110	0.002	0.002	0.000	0.000	0.000	0.000
150	A	827	ALA	0	0.001	-0.006	59.670	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	828	SER	0	-0.021	0.007	62.890	0.002	0.002	0.000	0.000	0.000	0.000
152	A	829	LEU	0	0.025	0.020	65.835	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	830	THR	0	-0.013	-0.016	69.339	0.002	0.002	0.000	0.000	0.000	0.000
154	A	831	GLY	0	0.043	0.015	72.129	0.000	0.000	0.000	0.000	0.000	0.000
155	A	832	THR	0	-0.020	-0.006	75.632	0.000	0.000	0.000	0.000	0.000	0.000
156	A	833	ALA	0	0.029	0.006	76.951	0.001	0.001	0.000	0.000	0.000	0.000
157	A	834	SER	0	-0.044	-0.026	72.783	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	835	GLU	-1	-0.890	-0.941	73.909	-0.041	-0.041	0.000	0.000	0.000	0.000
159	A	836	GLY	0	-0.021	-0.009	75.057	0.001	0.001	0.000	0.000	0.000	0.000
160	A	837	ALA	0	-0.032	0.003	72.444	0.000	0.000	0.000	0.000	0.000	0.000
161	A	838	THR	0	-0.034	-0.026	68.612	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	839	VAL	0	0.012	-0.005	63.480	0.000	0.000	0.000	0.000	0.000	0.000
163	A	840	SER	0	-0.018	0.005	62.346	0.001	0.001	0.000	0.000	0.000	0.000
164	A	841	SER	0	-0.021	-0.008	58.440	0.000	0.000	0.000	0.000	0.000	0.000
165	A	842	TRP	0	0.056	0.021	56.627	0.000	0.000	0.000	0.000	0.000	0.000
166	A	843	THR	0	-0.055	-0.033	55.439	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	844	GLU	-1	-0.821	-0.911	48.839	-0.116	-0.116	0.000	0.000	0.000	0.000
168	A	845	LYS	1	0.874	0.925	52.935	0.090	0.090	0.000	0.000	0.000	0.000
169	A	846	GLY	0	0.036	0.031	49.177	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	847	ASP	-1	-0.889	-0.954	47.533	-0.123	-0.123	0.000	0.000	0.000	0.000
171	A	848	GLY	0	-0.016	0.000	49.244	0.003	0.003	0.000	0.000	0.000	0.000
172	A	849	SER	0	-0.029	0.001	50.724	0.006	0.006	0.000	0.000	0.000	0.000
173	A	850	TYR	0	-0.009	-0.029	50.094	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	851	VAL	0	-0.015	-0.018	55.941	0.003	0.003	0.000	0.000	0.000	0.000
175	A	852	ALA	0	0.018	0.012	59.328	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	853	THR	0	0.004	0.001	62.014	0.001	0.001	0.000	0.000	0.000	0.000
177	A	854	LEU	0	-0.009	0.004	65.628	0.000	0.000	0.000	0.000	0.000	0.000
178	A	855	THR	0	0.008	-0.009	68.240	0.000	0.000	0.000	0.000	0.000	0.000
179	A	856	THR	0	-0.013	-0.005	71.424	0.001	0.001	0.000	0.000	0.000	0.000
180	A	857	GLY	0	0.070	0.030	74.638	0.000	0.000	0.000	0.000	0.000	0.000
181	A	858	GLY	0	0.007	-0.019	77.302	0.000	0.000	0.000	0.000	0.000	0.000
182	A	859	LYS	1	0.818	0.924	79.589	0.042	0.042	0.000	0.000	0.000	0.000
183	A	860	THR	0	0.001	0.008	79.716	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	861	GLY	0	-0.010	-0.016	80.636	0.001	0.001	0.000	0.000	0.000	0.000
185	A	862	GLU	-1	-0.845	-0.910	76.529	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	863	LEU	0	-0.019	0.007	71.915	0.001	0.001	0.000	0.000	0.000	0.000
187	A	864	ARG	1	0.931	0.976	69.866	0.049	0.049	0.000	0.000	0.000	0.000
188	A	865	VAL	0	0.028	0.014	64.904	0.000	0.000	0.000	0.000	0.000	0.000
189	A	866	MET	0	-0.018	0.008	62.641	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	867	PRO	0	0.030	0.017	59.209	0.000	0.000	0.000	0.000	0.000	0.000
191	A	868	LEU	0	-0.055	-0.030	59.200	0.001	0.001	0.000	0.000	0.000	0.000
192	A	869	PHE	0	0.078	0.028	49.567	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	870	ASN	0	-0.020	-0.013	50.372	0.002	0.002	0.000	0.000	0.000	0.000
194	A	871	GLY	0	-0.008	-0.004	54.877	0.002	0.002	0.000	0.000	0.000	0.000
195	A	872	GLN	0	0.017	0.016	56.730	0.005	0.005	0.000	0.000	0.000	0.000
196	A	873	PRO	0	-0.010	-0.021	58.369	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	874	ALA	0	0.017	0.012	56.375	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	875	ALA	0	-0.008	-0.017	57.285	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	876	THR	0	-0.034	-0.036	59.821	0.002	0.002	0.000	0.000	0.000	0.000
200	A	877	GLU	-1	-0.982	-0.985	61.759	-0.058	-0.058	0.000	0.000	0.000	0.000
201	A	878	ALA	0	-0.051	-0.027	64.594	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	879	ALA	0	0.037	0.032	65.832	0.001	0.001	0.000	0.000	0.000	0.000
203	A	880	GLN	0	-0.076	-0.059	67.499	0.000	0.000	0.000	0.000	0.000	0.000
204	A	881	LEU	0	-0.001	0.011	70.809	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	882	THR	0	-0.015	-0.017	73.678	0.001	0.001	0.000	0.000	0.000	0.000
206	A	883	VAL	0	-0.015	-0.006	75.978	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	884	ILE	0	0.000	-0.007	78.357	0.002	0.002	0.000	0.000	0.000	0.000
208	A	885	ALA	0	0.004	-0.010	81.384	0.000	0.000	0.000	0.000	0.000	0.000
209	A	886	GLY	0	0.034	-0.006	81.763	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	887	GLU	-1	-0.962	-0.981	82.385	-0.043	-0.043	0.000	0.000	0.000	0.000
211	A	888	MET	0	-0.098	-0.040	84.039	0.001	0.001	0.000	0.000	0.000	0.000
212	A	889	SER	0	0.046	0.027	87.642	0.000	0.000	0.000	0.000	0.000	0.000
213	A	890	SER	0	0.011	-0.003	89.427	0.001	0.001	0.000	0.000	0.000	0.000
214	A	891	ALA	0	-0.023	-0.018	91.809	0.001	0.001	0.000	0.000	0.000	0.000
215	A	892	ASN	0	-0.050	-0.019	89.787	0.001	0.001	0.000	0.000	0.000	0.000
216	A	893	SER	0	-0.013	0.001	92.506	0.000	0.000	0.000	0.000	0.000	0.000
217	A	894	THR	0	-0.053	-0.034	95.095	0.000	0.000	0.000	0.000	0.000	0.000
218	A	895	LEU	0	0.025	0.009	98.889	0.000	0.000	0.000	0.000	0.000	0.000
219	A	896	VAL	0	-0.034	-0.006	101.407	0.000	0.000	0.000	0.000	0.000	0.000
220	A	897	ALA	0	0.012	0.001	105.022	0.000	0.000	0.000	0.000	0.000	0.000
221	A	898	ASP	-1	-0.818	-0.872	107.941	-0.024	-0.024	0.000	0.000	0.000	0.000
222	A	899	ASN	0	0.029	0.009	110.705	0.001	0.001	0.000	0.000	0.000	0.000
223	A	900	LYS	1	0.977	0.979	111.951	0.023	0.023	0.000	0.000	0.000	0.000
224	A	901	THR	0	-0.044	-0.033	113.060	0.000	0.000	0.000	0.000	0.000	0.000
225	A	902	PRO	0	0.005	0.034	112.775	0.000	0.000	0.000	0.000	0.000	0.000
226	A	903	THR	0	0.020	0.009	116.062	0.000	0.000	0.000	0.000	0.000	0.000
227	A	904	VAL	0	0.014	0.006	116.598	0.000	0.000	0.000	0.000	0.000	0.000
228	A	905	LYS	1	0.824	0.919	113.347	0.025	0.025	0.000	0.000	0.000	0.000
229	A	906	THR	0	-0.040	-0.002	116.092	0.000	0.000	0.000	0.000	0.000	0.000
230	A	907	THR	0	-0.012	-0.027	111.358	0.000	0.000	0.000	0.000	0.000	0.000
231	A	908	THR	0	-0.046	-0.050	109.317	0.000	0.000	0.000	0.000	0.000	0.000
232	A	909	GLU	-1	-0.920	-0.944	106.197	-0.027	-0.027	0.000	0.000	0.000	0.000
233	A	910	LEU	0	-0.049	-0.028	103.449	0.000	0.000	0.000	0.000	0.000	0.000
234	A	911	THR	0	0.036	-0.003	101.508	0.000	0.000	0.000	0.000	0.000	0.000
235	A	912	PHE	0	-0.004	-0.019	94.025	0.000	0.000	0.000	0.000	0.000	0.000
236	A	913	THR	0	-0.028	-0.001	95.889	0.000	0.000	0.000	0.000	0.000	0.000
237	A	914	MET	0	0.013	0.012	90.687	0.000	0.000	0.000	0.000	0.000	0.000
238	A	915	LYS	1	0.938	0.976	90.534	0.032	0.032	0.000	0.000	0.000	0.000
239	A	916	ASP	-1	-0.644	-0.783	84.752	-0.040	-0.040	0.000	0.000	0.000	0.000
240	A	917	ALA	0	-0.010	-0.024	84.546	0.001	0.001	0.000	0.000	0.000	0.000
241	A	918	TYR	0	-0.030	-0.006	79.944	0.000	0.000	0.000	0.000	0.000	0.000
242	A	919	GLY	0	-0.031	-0.002	86.381	0.001	0.001	0.000	0.000	0.000	0.000
243	A	920	ASN	0	-0.077	-0.051	84.167	0.001	0.001	0.000	0.000	0.000	0.000
244	A	921	PRO	0	-0.030	-0.014	88.141	0.000	0.000	0.000	0.000	0.000	0.000
245	A	922	VAL	0	0.035	0.005	87.101	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	923	THR	0	-0.071	-0.042	87.383	0.001	0.001	0.000	0.000	0.000	0.000
247	A	924	GLY	0	0.004	0.000	87.596	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	925	LEU	0	-0.035	-0.021	86.585	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	926	LYS	1	0.874	0.925	89.307	0.035	0.035	0.000	0.000	0.000	0.000
250	A	927	PRO	0	0.002	0.009	91.822	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	928	ASP	-1	-0.834	-0.913	92.052	-0.037	-0.037	0.000	0.000	0.000	0.000
252	A	929	ALA	0	-0.030	-0.021	94.864	0.001	0.001	0.000	0.000	0.000	0.000
253	A	930	PRO	0	-0.008	-0.011	97.782	0.000	0.000	0.000	0.000	0.000	0.000
254	A	931	VAL	0	-0.025	-0.003	97.796	0.000	0.000	0.000	0.000	0.000	0.000
255	A	932	PHE	0	0.007	0.002	100.783	0.000	0.000	0.000	0.000	0.000	0.000
256	A	933	SER	0	-0.010	-0.014	104.341	0.000	0.000	0.000	0.000	0.000	0.000
257	A	934	GLY	0	0.090	0.041	106.233	0.000	0.000	0.000	0.000	0.000	0.000
258	A	935	ALA	0	0.047	0.024	109.647	0.000	0.000	0.000	0.000	0.000	0.000
259	A	936	ALA	0	0.045	0.035	112.420	0.000	0.000	0.000	0.000	0.000	0.000
260	A	937	SER	0	-0.105	-0.067	107.822	0.000	0.000	0.000	0.000	0.000	0.000
261	A	938	THR	0	-0.085	-0.071	109.684	0.000	0.000	0.000	0.000	0.000	0.000
262	A	939	GLY	0	0.033	0.036	112.025	0.000	0.000	0.000	0.000	0.000	0.000
263	A	940	SER	0	0.001	-0.006	112.882	0.000	0.000	0.000	0.000	0.000	0.000
264	A	941	GLU	-1	-0.903	-0.950	112.507	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	942	ARG	1	0.958	0.992	104.846	0.029	0.029	0.000	0.000	0.000	0.000
266	A	943	PRO	0	-0.009	-0.009	107.819	0.000	0.000	0.000	0.000	0.000	0.000
267	A	944	SER	0	-0.036	-0.007	105.685	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	945	ALA	0	0.012	0.007	102.481	0.001	0.001	0.000	0.000	0.000	0.000
269	A	946	GLY	0	0.017	0.020	103.180	0.000	0.000	0.000	0.000	0.000	0.000
270	A	947	ASN	0	-0.016	-0.020	99.246	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	948	TRP	0	0.027	0.029	96.838	0.001	0.001	0.000	0.000	0.000	0.000
272	A	949	THR	0	-0.074	-0.056	97.603	0.000	0.000	0.000	0.000	0.000	0.000
273	A	950	GLU	-1	-0.762	-0.849	92.117	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	951	LYS	1	0.911	0.953	96.432	0.029	0.029	0.000	0.000	0.000	0.000
275	A	952	GLY	0	0.023	0.018	97.322	0.001	0.001	0.000	0.000	0.000	0.000
276	A	953	ASN	0	0.006	0.001	90.313	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	954	GLY	0	0.071	0.047	92.659	0.000	0.000	0.000	0.000	0.000	0.000
278	A	955	VAL	0	-0.073	-0.033	93.255	0.000	0.000	0.000	0.000	0.000	0.000
279	A	956	TYR	0	-0.017	-0.045	91.211	0.000	0.000	0.000	0.000	0.000	0.000
280	A	957	VAL	0	0.005	0.004	97.971	0.000	0.000	0.000	0.000	0.000	0.000
281	A	958	SER	0	0.000	-0.007	101.207	0.000	0.000	0.000	0.000	0.000	0.000
282	A	959	THR	0	-0.017	0.006	103.124	0.001	0.001	0.000	0.000	0.000	0.000
283	A	960	LEU	0	-0.009	-0.002	106.012	0.000	0.000	0.000	0.000	0.000	0.000
284	A	961	THR	0	0.015	-0.003	107.724	0.001	0.001	0.000	0.000	0.000	0.000
285	A	962	LEU	0	-0.031	-0.014	110.080	0.000	0.000	0.000	0.000	0.000	0.000
286	A	963	GLY	0	0.061	0.021	112.337	0.000	0.000	0.000	0.000	0.000	0.000
287	A	964	SER	0	-0.004	-0.025	113.156	0.000	0.000	0.000	0.000	0.000	0.000
288	A	965	ALA	0	-0.017	0.010	114.644	0.000	0.000	0.000	0.000	0.000	0.000
289	A	966	ALA	0	0.022	0.011	115.582	0.000	0.000	0.000	0.000	0.000	0.000
290	A	967	GLY	0	-0.009	-0.012	116.171	0.000	0.000	0.000	0.000	0.000	0.000
291	A	968	GLN	0	-0.012	-0.011	110.601	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	969	LEU	0	-0.025	-0.003	108.065	0.000	0.000	0.000	0.000	0.000	0.000
293	A	970	SER	0	-0.025	0.003	104.378	0.000	0.000	0.000	0.000	0.000	0.000
294	A	971	VAL	0	0.031	-0.006	102.812	0.000	0.000	0.000	0.000	0.000	0.000
295	A	972	MET	0	-0.017	0.004	97.671	0.000	0.000	0.000	0.000	0.000	0.000
296	A	973	PRO	0	0.029	0.028	97.095	0.000	0.000	0.000	0.000	0.000	0.000
297	A	974	ARG	1	0.918	0.956	93.864	0.034	0.034	0.000	0.000	0.000	0.000
298	A	975	VAL	0	0.069	0.022	89.220	0.000	0.000	0.000	0.000	0.000	0.000
299	A	976	ASN	0	0.010	0.015	86.055	0.000	0.000	0.000	0.000	0.000	0.000
300	A	977	GLY	0	0.017	0.015	87.882	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	978	GLN	0	-0.007	0.005	87.562	0.000	0.000	0.000	0.000	0.000	0.000
302	A	979	ASN	0	-0.038	-0.037	90.865	0.001	0.001	0.000	0.000	0.000	0.000
303	A	980	ALA	0	0.055	0.022	92.565	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	981	VAL	0	0.007	-0.009	94.042	0.000	0.000	0.000	0.000	0.000	0.000
305	A	982	ALA	0	0.000	0.004	95.923	0.000	0.000	0.000	0.000	0.000	0.000
306	A	983	GLN	0	-0.012	-0.022	96.822	0.000	0.000	0.000	0.000	0.000	0.000
307	A	984	PRO	0	-0.038	-0.001	100.447	0.000	0.000	0.000	0.000	0.000	0.000
308	A	985	LEU	0	0.038	0.035	102.304	0.001	0.001	0.000	0.000	0.000	0.000
309	A	986	VAL	0	-0.033	-0.025	104.876	0.000	0.000	0.000	0.000	0.000	0.000
310	A	987	LEU	0	-0.016	-0.002	108.235	0.000	0.000	0.000	0.000	0.000	0.000
311	A	988	ASN	0	-0.046	-0.034	111.200	0.000	0.000	0.000	0.000	0.000	0.000
312	A	989	VAL	0	0.012	0.010	113.216	0.000	0.000	0.000	0.000	0.000	0.000
313	A	990	ALA	0	0.028	0.020	115.957	0.000	0.000	0.000	0.000	0.000	0.000
314	A	991	GLY	0	0.045	0.013	119.745	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:678:PHE)