FMO DATABASE

FMODB ID: 4919N

Calculation Name: 2EJ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EJ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q5KYB3

Base Structure: X-ray

Registration Date: 2023-09-20

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	250
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3086101.383012
FMO2-HF: Nuclear repulsion	2989419.685776
FMO2-HF: Total energy	-96681.697236
FMO2-MP2: Total energy	-96962.336922

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:3:MET)

Summations of interaction energy for fragment #1(A:3:MET)

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.
-8.106	-5.333	0.101	-1.443	-1.431	0.001

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.006

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	5	GLU	-1	-0.856	-0.923	3.311	-7.068	-4.295	0.101	-1.443	-1.431	0.001
4	A	6	THR	0	-0.069	-0.050	5.633	1.000	1.000	0.000	0.000	0.000	0.000
5	A	7	ILE	0	-0.048	-0.018	6.944	0.501	0.501	0.000	0.000	0.000	0.000
6	A	8	ARG	1	0.945	0.979	5.519	-0.632	-0.632	0.000	0.000	0.000	0.000
7	A	9	TYR	0	0.009	-0.001	5.619	-0.358	-0.358	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.853	-0.917	6.587	2.036	2.036	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.004	0.000	9.188	-0.349	-0.349	0.000	0.000	0.000	0.000
10	A	12	LYS	1	0.842	0.925	11.749	-0.646	-0.646	0.000	0.000	0.000	0.000
11	A	13	GLY	0	0.047	0.027	14.382	-0.093	-0.093	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.019	-0.012	16.068	0.011	0.011	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.024	0.019	16.319	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.017	0.003	12.769	0.114	0.114	0.000	0.000	0.000	0.000
15	A	17	TRP	0	0.033	0.015	12.044	-0.173	-0.173	0.000	0.000	0.000	0.000
16	A	18	LEU	0	-0.009	-0.018	10.531	0.197	0.197	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.046	-0.031	10.044	-0.102	-0.102	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.002	-0.009	10.010	-0.120	-0.120	0.000	0.000	0.000	0.000
19	A	21	ASN	0	-0.018	-0.030	8.959	0.282	0.282	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.846	0.901	10.732	0.477	0.477	0.000	0.000	0.000	0.000
21	A	23	PRO	0	0.019	0.020	12.872	0.078	0.078	0.000	0.000	0.000	0.000
22	A	24	ASP	-1	-0.918	-0.960	15.669	-0.466	-0.466	0.000	0.000	0.000	0.000
23	A	25	GLN	0	-0.017	-0.009	16.017	-0.021	-0.021	0.000	0.000	0.000	0.000
24	A	26	LEU	0	-0.034	-0.026	18.796	0.024	0.024	0.000	0.000	0.000	0.000
25	A	27	ASN	0	-0.050	-0.038	14.820	-0.023	-0.023	0.000	0.000	0.000	0.000
26	A	28	ALA	0	0.042	0.042	16.318	0.014	0.014	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.021	-0.020	16.125	-0.082	-0.082	0.000	0.000	0.000	0.000
28	A	30	THR	0	0.048	0.010	14.152	0.007	0.007	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.899	-0.961	15.458	-0.577	-0.577	0.000	0.000	0.000	0.000
30	A	32	GLN	0	-0.022	-0.034	8.042	0.457	0.457	0.000	0.000	0.000	0.000
31	A	33	MET	0	0.022	0.050	11.168	-0.073	-0.073	0.000	0.000	0.000	0.000
32	A	34	ASN	0	-0.006	-0.020	12.476	0.093	0.093	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.040	0.028	12.110	0.111	0.111	0.000	0.000	0.000	0.000
34	A	36	GLU	-1	-0.772	-0.871	7.272	-2.675	-2.675	0.000	0.000	0.000	0.000
35	A	37	VAL	0	0.027	0.011	10.025	0.294	0.294	0.000	0.000	0.000	0.000
36	A	38	THR	0	-0.032	-0.027	12.371	0.178	0.178	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.907	0.956	6.412	-0.517	-0.517	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.019	0.022	9.326	0.218	0.218	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.000	-0.001	10.815	0.136	0.136	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.938	0.971	14.161	0.020	0.020	0.000	0.000	0.000	0.000
41	A	43	GLN	0	0.004	0.013	7.884	-0.103	-0.103	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.040	0.017	12.831	0.017	0.017	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.004	-0.014	14.822	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	46	ALA	0	-0.046	-0.016	15.630	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	47	ASP	-1	-0.848	-0.923	13.163	0.930	0.930	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.047	-0.031	16.240	-0.050	-0.050	0.000	0.000	0.000	0.000
47	A	49	ASN	0	-0.008	0.002	14.483	-0.126	-0.126	0.000	0.000	0.000	0.000
48	A	50	VAL	0	-0.040	0.005	14.097	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.801	0.891	17.212	-0.372	-0.372	0.000	0.000	0.000	0.000
50	A	52	CYS	0	-0.073	-0.016	18.980	-0.059	-0.059	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.008	0.007	14.931	0.081	0.081	0.000	0.000	0.000	0.000
52	A	54	VAL	0	0.017	0.016	15.836	-0.063	-0.063	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.017	0.011	14.869	0.046	0.046	0.000	0.000	0.000	0.000
54	A	56	THR	0	-0.029	-0.026	14.697	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.022	0.024	14.640	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	58	ALA	0	0.002	0.009	12.662	0.044	0.044	0.000	0.000	0.000	0.000
57	A	59	GLY	0	0.020	0.015	14.814	-0.041	-0.041	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.957	0.960	17.933	0.186	0.186	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.011	0.007	20.047	0.025	0.025	0.000	0.000	0.000	0.000
60	A	62	PHE	0	-0.018	0.017	18.667	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.009	-0.010	17.876	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.008	-0.001	19.680	0.033	0.033	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.002	0.000	20.922	0.012	0.012	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.755	-0.816	20.532	-0.399	-0.399	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.801	-0.881	19.069	-0.448	-0.448	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.050	-0.014	21.307	0.020	0.020	0.000	0.000	0.000	0.000
67	A	76	ASP	-1	-0.832	-0.916	28.202	-0.164	-0.164	0.000	0.000	0.000	0.000
68	A	77	HIS	0	0.075	0.016	27.822	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	78	GLY	0	0.001	0.006	27.843	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	79	ASP	-1	-0.838	-0.920	26.115	-0.178	-0.178	0.000	0.000	0.000	0.000
71	A	80	VAL	0	-0.004	0.031	22.681	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	81	LEU	0	-0.021	-0.008	23.080	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	82	ARG	1	0.832	0.893	23.988	0.149	0.149	0.000	0.000	0.000	0.000
74	A	83	SER	0	-0.032	-0.041	21.549	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	84	ARG	1	0.804	0.875	18.324	0.386	0.386	0.000	0.000	0.000	0.000
76	A	85	TYR	0	-0.025	-0.050	18.988	0.012	0.012	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.025	-0.005	21.259	0.030	0.030	0.000	0.000	0.000	0.000
78	A	87	PRO	0	-0.021	-0.013	18.362	0.039	0.039	0.000	0.000	0.000	0.000
79	A	88	MET	0	0.018	0.047	16.335	0.019	0.019	0.000	0.000	0.000	0.000
80	A	89	MET	0	0.005	0.002	18.470	0.039	0.039	0.000	0.000	0.000	0.000
81	A	90	LYS	1	0.956	0.981	21.842	0.085	0.085	0.000	0.000	0.000	0.000
82	A	91	ALA	0	-0.013	-0.003	17.568	0.029	0.029	0.000	0.000	0.000	0.000
83	A	92	LEU	0	0.008	0.000	19.001	0.039	0.039	0.000	0.000	0.000	0.000
84	A	93	HIS	0	0.020	0.023	20.514	0.023	0.023	0.000	0.000	0.000	0.000
85	A	94	HIS	0	-0.062	-0.056	22.731	0.007	0.007	0.000	0.000	0.000	0.000
86	A	95	LEU	0	-0.027	0.018	17.804	0.027	0.027	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.785	-0.860	21.629	0.121	0.121	0.000	0.000	0.000	0.000
88	A	97	LYS	1	0.787	0.881	18.466	-0.430	-0.430	0.000	0.000	0.000	0.000
89	A	98	PRO	0	0.002	0.010	22.291	-0.021	-0.021	0.000	0.000	0.000	0.000
90	A	99	VAL	0	0.005	-0.016	18.530	0.042	0.042	0.000	0.000	0.000	0.000
91	A	100	VAL	0	-0.008	-0.007	20.173	-0.032	-0.032	0.000	0.000	0.000	0.000
92	A	101	ALA	0	0.019	0.007	19.566	0.014	0.014	0.000	0.000	0.000	0.000
93	A	102	ALA	0	0.022	0.009	19.033	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	103	VAL	0	-0.002	-0.001	19.973	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	104	ASN	0	0.106	0.039	18.871	0.007	0.007	0.000	0.000	0.000	0.000
96	A	105	GLY	0	0.023	0.007	22.016	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	106	ALA	0	-0.050	-0.017	23.796	0.006	0.006	0.000	0.000	0.000	0.000
98	A	107	ALA	0	0.046	0.035	22.814	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.000	0.001	23.911	0.016	0.016	0.000	0.000	0.000	0.000
100	A	109	GLY	0	0.060	0.043	24.389	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	110	ALA	0	0.067	0.009	22.474	0.015	0.015	0.000	0.000	0.000	0.000
102	A	111	GLY	0	0.021	0.005	21.060	0.004	0.004	0.000	0.000	0.000	0.000
103	A	112	MET	0	-0.062	-0.003	22.046	0.026	0.026	0.000	0.000	0.000	0.000
104	A	113	SER	0	-0.032	-0.032	24.192	0.019	0.019	0.000	0.000	0.000	0.000
105	A	114	LEU	0	0.006	0.011	17.308	0.017	0.017	0.000	0.000	0.000	0.000
106	A	115	ALA	0	0.016	0.010	21.856	0.029	0.029	0.000	0.000	0.000	0.000
107	A	116	LEU	0	-0.042	-0.013	23.312	0.023	0.023	0.000	0.000	0.000	0.000
108	A	117	ALA	0	0.004	0.009	23.014	0.010	0.010	0.000	0.000	0.000	0.000
109	A	118	CYS	0	-0.107	-0.025	21.040	0.022	0.022	0.000	0.000	0.000	0.000
110	A	119	ASP	-1	-0.739	-0.844	23.451	0.122	0.122	0.000	0.000	0.000	0.000
111	A	120	PHE	0	-0.031	-0.025	24.625	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	121	ARG	1	0.869	0.929	24.246	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	122	LEU	0	-0.029	-0.002	23.316	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	123	LEU	0	0.015	0.003	24.518	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	124	SER	0	0.040	0.033	24.656	0.002	0.002	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.826	-0.910	26.657	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	126	LYS	1	0.848	0.919	23.010	0.047	0.047	0.000	0.000	0.000	0.000
118	A	127	ALA	0	-0.087	-0.028	25.711	-0.015	-0.015	0.000	0.000	0.000	0.000
119	A	128	SER	0	0.009	-0.005	26.939	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	129	PHE	0	0.010	0.013	25.362	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.014	-0.007	28.230	0.003	0.003	0.000	0.000	0.000	0.000
122	A	131	PRO	0	0.032	0.008	29.054	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.008	-0.013	29.316	0.002	0.002	0.000	0.000	0.000	0.000
124	A	133	PHE	0	0.003	0.013	27.108	0.000	0.000	0.000	0.000	0.000	0.000
125	A	134	ILE	0	0.046	0.036	31.508	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	135	HIS	0	-0.050	-0.021	33.711	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	136	VAL	0	-0.054	-0.020	30.709	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	137	GLY	0	-0.008	-0.001	34.148	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	138	LEU	0	-0.048	-0.010	30.064	0.000	0.000	0.000	0.000	0.000	0.000
130	A	139	VAL	0	-0.002	-0.011	32.290	0.009	0.009	0.000	0.000	0.000	0.000
131	A	140	PRO	0	-0.013	-0.025	30.363	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	141	ASP	-1	-0.869	-0.928	26.551	-0.153	-0.153	0.000	0.000	0.000	0.000
133	A	142	ALA	0	0.035	0.001	23.385	0.005	0.005	0.000	0.000	0.000	0.000
134	A	143	GLY	0	0.029	0.007	25.373	0.011	0.011	0.000	0.000	0.000	0.000
135	A	144	HIS	0	0.017	0.013	27.938	0.015	0.015	0.000	0.000	0.000	0.000
136	A	145	LEU	0	0.001	-0.019	29.318	0.010	0.010	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.081	-0.031	30.507	0.001	0.001	0.000	0.000	0.000	0.000
138	A	147	TYR	0	0.029	-0.018	26.079	0.002	0.002	0.000	0.000	0.000	0.000
139	A	148	LEU	0	0.033	0.033	31.009	0.007	0.007	0.000	0.000	0.000	0.000
140	A	149	PRO	0	-0.037	-0.020	32.937	0.005	0.005	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.819	0.906	33.518	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	151	LEU	0	-0.019	0.008	29.907	0.006	0.006	0.000	0.000	0.000	0.000
143	A	152	VAL	0	0.002	0.000	34.635	0.002	0.002	0.000	0.000	0.000	0.000
144	A	153	GLY	0	0.029	0.029	37.273	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	154	ARG	1	0.940	0.943	39.233	0.023	0.023	0.000	0.000	0.000	0.000
146	A	155	ALA	0	0.019	0.009	40.779	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	156	LYS	1	0.923	0.944	38.246	0.023	0.023	0.000	0.000	0.000	0.000
148	A	157	ALA	0	0.024	0.010	36.312	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	158	LEU	0	-0.026	-0.008	37.008	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	159	GLU	-1	-0.800	-0.883	39.450	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	160	LEU	0	0.002	-0.002	34.158	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	161	ALA	0	-0.035	-0.026	34.890	-0.007	-0.007	0.000	0.000	0.000	0.000
153	A	162	VAL	0	-0.060	-0.026	35.916	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.026	0.004	39.125	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	164	GLY	0	0.025	0.015	35.233	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	165	GLU	-1	-0.964	-0.965	35.162	-0.058	-0.058	0.000	0.000	0.000	0.000
157	A	166	LYS	1	0.841	0.908	29.033	0.093	0.093	0.000	0.000	0.000	0.000
158	A	167	VAL	0	0.009	0.014	32.230	0.005	0.005	0.000	0.000	0.000	0.000
159	A	168	THR	0	-0.031	-0.064	31.982	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	169	ALA	0	0.021	0.007	30.146	0.003	0.003	0.000	0.000	0.000	0.000
161	A	170	GLU	-1	-0.875	-0.947	31.698	0.014	0.014	0.000	0.000	0.000	0.000
162	A	171	GLU	-1	-0.812	-0.867	35.207	-0.030	-0.030	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.021	-0.024	31.434	0.002	0.002	0.000	0.000	0.000	0.000
164	A	173	ALA	0	0.001	-0.012	33.524	0.005	0.005	0.000	0.000	0.000	0.000
165	A	174	ALA	0	-0.026	-0.004	34.499	0.004	0.004	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.061	-0.033	35.437	0.000	0.000	0.000	0.000	0.000	0.000
167	A	176	GLY	0	0.012	0.022	35.421	0.000	0.000	0.000	0.000	0.000	0.000
168	A	177	LEU	0	-0.046	-0.031	30.772	0.002	0.002	0.000	0.000	0.000	0.000
169	A	178	ALA	0	-0.022	-0.015	29.569	0.000	0.000	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.037	-0.012	28.445	0.003	0.003	0.000	0.000	0.000	0.000
171	A	180	LYS	1	0.794	0.875	28.370	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	181	VAL	0	0.035	0.027	29.243	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	182	ILE	0	-0.061	-0.027	25.815	0.006	0.006	0.000	0.000	0.000	0.000
174	A	183	PRO	0	0.063	0.030	28.946	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	184	LEU	0	-0.027	-0.041	25.313	0.007	0.007	0.000	0.000	0.000	0.000
176	A	185	SER	0	-0.069	-0.053	26.728	0.002	0.002	0.000	0.000	0.000	0.000
177	A	186	ASP	-1	-0.848	-0.910	27.694	0.065	0.065	0.000	0.000	0.000	0.000
178	A	187	TRP	0	-0.054	-0.018	20.283	0.013	0.013	0.000	0.000	0.000	0.000
179	A	188	GLU	-1	-0.881	-0.962	19.403	0.122	0.122	0.000	0.000	0.000	0.000
180	A	189	GLU	-1	-0.824	-0.905	22.047	0.211	0.211	0.000	0.000	0.000	0.000
181	A	190	GLU	-1	-0.760	-0.874	24.535	0.113	0.113	0.000	0.000	0.000	0.000
182	A	191	VAL	0	-0.024	-0.008	19.997	0.011	0.011	0.000	0.000	0.000	0.000
183	A	192	LYS	1	0.769	0.888	20.193	-0.243	-0.243	0.000	0.000	0.000	0.000
184	A	193	GLN	0	-0.036	-0.030	21.648	0.012	0.012	0.000	0.000	0.000	0.000
185	A	194	PHE	0	-0.048	-0.011	24.261	0.001	0.001	0.000	0.000	0.000	0.000
186	A	195	ALA	0	0.027	-0.005	20.067	0.004	0.004	0.000	0.000	0.000	0.000
187	A	196	GLU	-1	-0.823	-0.902	21.022	0.327	0.327	0.000	0.000	0.000	0.000
188	A	197	ARG	1	0.956	0.984	23.200	-0.134	-0.134	0.000	0.000	0.000	0.000
189	A	198	LEU	0	-0.009	-0.022	23.858	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	199	SER	0	-0.089	-0.035	21.167	0.009	0.009	0.000	0.000	0.000	0.000
191	A	200	ALA	0	0.030	0.017	23.092	0.013	0.013	0.000	0.000	0.000	0.000
192	A	201	MET	0	-0.046	-0.021	26.082	-0.021	-0.021	0.000	0.000	0.000	0.000
193	A	202	PRO	0	0.006	-0.001	27.114	0.022	0.022	0.000	0.000	0.000	0.000
194	A	203	THR	0	0.083	0.038	22.827	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	204	LYS	1	0.891	0.939	24.489	-0.275	-0.275	0.000	0.000	0.000	0.000
196	A	205	ALA	0	0.022	0.014	28.086	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	206	ILE	0	0.013	0.003	26.367	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	207	GLY	0	0.048	0.020	26.687	-0.009	-0.009	0.000	0.000	0.000	0.000
199	A	208	LEU	0	-0.040	-0.025	27.369	-0.013	-0.013	0.000	0.000	0.000	0.000
200	A	209	ILE	0	0.025	0.019	30.281	-0.012	-0.012	0.000	0.000	0.000	0.000
201	A	210	LYS	1	0.827	0.910	23.290	-0.152	-0.152	0.000	0.000	0.000	0.000
202	A	211	ARG	1	0.819	0.903	27.695	-0.143	-0.143	0.000	0.000	0.000	0.000
203	A	212	LEU	0	0.005	-0.006	30.573	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	213	LEU	0	-0.019	-0.006	31.042	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	214	ARG	1	0.867	0.923	26.362	-0.098	-0.098	0.000	0.000	0.000	0.000
206	A	215	GLU	-1	-0.873	-0.956	32.354	0.047	0.047	0.000	0.000	0.000	0.000
207	A	216	SER	0	-0.067	-0.039	35.451	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	217	GLU	-1	-0.879	-0.912	32.293	0.014	0.014	0.000	0.000	0.000	0.000
209	A	218	GLU	-1	-0.994	-0.980	32.660	0.015	0.015	0.000	0.000	0.000	0.000
210	A	219	THR	0	-0.049	-0.016	37.226	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	220	THR	0	0.003	-0.001	40.092	0.000	0.000	0.000	0.000	0.000	0.000
212	A	221	PHE	0	0.061	0.013	43.246	0.004	0.004	0.000	0.000	0.000	0.000
213	A	222	ASP	-1	-0.866	-0.938	44.803	0.031	0.031	0.000	0.000	0.000	0.000
214	A	223	ARG	1	0.885	0.947	39.822	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	224	TYR	0	-0.037	-0.037	37.669	0.004	0.004	0.000	0.000	0.000	0.000
216	A	225	LEU	0	0.043	0.022	40.797	0.006	0.006	0.000	0.000	0.000	0.000
217	A	226	GLU	-1	-0.953	-0.970	42.477	0.057	0.057	0.000	0.000	0.000	0.000
218	A	227	ARG	1	0.853	0.938	36.831	-0.052	-0.052	0.000	0.000	0.000	0.000
219	A	228	GLU	-1	-0.842	-0.917	37.809	0.072	0.072	0.000	0.000	0.000	0.000
220	A	229	ALA	0	0.003	0.004	39.058	0.007	0.007	0.000	0.000	0.000	0.000
221	A	230	GLU	-1	-0.778	-0.852	36.245	0.101	0.101	0.000	0.000	0.000	0.000
222	A	231	CYS	0	-0.060	-0.036	34.730	0.010	0.010	0.000	0.000	0.000	0.000
223	A	232	GLN	0	0.035	0.020	35.551	0.016	0.016	0.000	0.000	0.000	0.000
224	A	233	ARG	1	0.807	0.876	36.421	-0.097	-0.097	0.000	0.000	0.000	0.000
225	A	234	ILE	0	-0.043	-0.023	32.069	0.008	0.008	0.000	0.000	0.000	0.000
226	A	235	ALA	0	-0.003	-0.007	33.685	0.010	0.010	0.000	0.000	0.000	0.000
227	A	236	GLY	0	0.009	0.003	34.736	0.006	0.006	0.000	0.000	0.000	0.000
228	A	237	LEU	0	-0.038	-0.016	35.500	0.000	0.000	0.000	0.000	0.000	0.000
229	A	238	THR	0	-0.013	0.010	31.169	0.013	0.013	0.000	0.000	0.000	0.000
230	A	239	SER	0	0.002	-0.038	30.572	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	240	ASP	-1	-0.797	-0.878	29.158	0.214	0.214	0.000	0.000	0.000	0.000
232	A	241	HIS	0	0.030	0.031	32.225	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	242	ARG	1	0.881	0.939	34.271	-0.155	-0.155	0.000	0.000	0.000	0.000
234	A	243	GLU	-1	-0.732	-0.831	33.041	0.147	0.147	0.000	0.000	0.000	0.000
235	A	244	GLY	0	-0.012	-0.012	35.627	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	245	VAL	0	-0.030	-0.017	36.971	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	246	LYS	1	0.952	0.965	38.586	-0.117	-0.117	0.000	0.000	0.000	0.000
238	A	247	ALA	0	0.029	0.036	37.362	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	248	PHE	0	-0.002	0.018	39.504	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	249	PHE	0	-0.049	-0.037	42.067	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	250	GLU	-1	-0.862	-0.926	40.953	0.114	0.114	0.000	0.000	0.000	0.000
242	A	251	LYS	1	0.872	0.950	43.548	-0.082	-0.082	0.000	0.000	0.000	0.000
243	A	252	ARG	1	0.777	0.857	35.936	-0.134	-0.134	0.000	0.000	0.000	0.000
244	A	253	LYS	1	0.953	0.973	33.163	-0.146	-0.146	0.000	0.000	0.000	0.000
245	A	254	PRO	0	-0.022	-0.005	34.048	0.004	0.004	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.018	-0.017	28.121	0.006	0.006	0.000	0.000	0.000	0.000
247	A	256	PHE	0	-0.020	-0.017	28.949	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	257	GLN	0	0.025	-0.005	25.762	0.019	0.019	0.000	0.000	0.000	0.000
249	A	258	GLY	0	0.025	0.026	24.528	0.026	0.026	0.000	0.000	0.000	0.000
250	A	259	ASN	0	-0.040	-0.019	25.200	-0.021	-0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)