FMO DATABASE

FMODB ID: GY5V1

Calculation Name: 2EP5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EP5

Chain ID: A

ChEMBL ID:

UniProt ID: Q971Y6

Base Structure: X-ray

Registration Date: 2023-09-27

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	349
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5637218.119182
FMO2-HF: Nuclear repulsion	5502591.769352
FMO2-HF: Total energy	-134626.34983
FMO2-MP2: Total energy	-135020.700634

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
1.185	4.365	0.393	-1.461	-2.112	-0.002

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.012

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	4	LYS	1	0.828	0.903	3.424	3.116	4.748	0.001	-0.684	-0.949	0.003
4	A	5	ILE	0	-0.017	0.004	5.653	0.389	0.389	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.883	0.936	8.754	1.430	1.430	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.023	-0.001	11.414	0.118	0.118	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.013	-0.002	13.757	0.014	0.014	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.003	0.006	17.141	0.019	0.019	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.025	0.003	19.503	0.009	0.009	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.040	0.018	23.279	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	SER	0	-0.020	-0.020	21.951	0.014	0.014	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.023	0.011	23.390	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.019	0.027	26.470	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	MET	0	-0.010	0.006	25.454	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.046	0.027	22.696	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.042	0.028	21.826	-0.005	-0.005	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.028	-0.001	20.765	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.853	0.934	20.486	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.029	-0.001	17.566	0.009	0.009	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.016	-0.002	16.159	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.866	0.919	15.922	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.038	-0.015	14.659	0.014	0.014	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.021	-0.001	11.822	0.015	0.015	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.031	0.000	10.938	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.790	0.883	10.414	0.033	0.033	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.008	0.014	7.440	0.063	0.063	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.013	-0.010	4.385	-0.264	-0.175	-0.001	-0.016	-0.072	0.000
28	A	29	TYR	0	0.009	-0.014	2.818	-2.518	-1.069	0.394	-0.750	-1.093	-0.005
29	A	30	LEU	0	-0.002	0.003	4.540	-0.295	-0.285	-0.001	-0.011	0.002	0.000
30	A	31	GLU	-1	-0.802	-0.885	7.833	-1.582	-1.582	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.004	-0.008	9.435	0.041	0.041	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.019	0.017	12.568	0.027	0.027	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.815	0.895	14.929	0.408	0.408	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.028	0.019	18.344	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.018	-0.020	20.828	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.016	-0.004	24.299	0.010	0.010	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.042	0.021	27.540	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.086	0.015	31.270	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.019	0.000	32.538	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.857	0.937	29.156	0.096	0.096	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.001	0.007	28.485	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.024	-0.005	27.911	0.009	0.009	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.900	0.964	28.853	0.104	0.104	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.900	0.947	24.503	0.139	0.139	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.001	-0.030	21.968	0.018	0.018	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.853	0.893	24.175	0.129	0.129	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.893	-0.927	26.013	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.060	-0.030	27.195	0.007	0.007	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.051	-0.023	24.899	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.941	0.970	28.095	0.049	0.049	0.000	0.000	0.000	0.000
51	A	52	TRP	0	0.024	-0.003	20.615	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.070	-0.034	26.852	0.006	0.006	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.811	-0.890	22.183	0.013	0.013	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.061	-0.035	22.408	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.048	0.028	23.149	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.903	-0.949	23.269	-0.021	-0.021	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.057	-0.022	21.444	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.026	0.014	17.099	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.836	-0.924	18.406	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.843	-0.922	13.297	-0.126	-0.126	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.036	-0.039	15.348	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.044	-0.005	17.714	0.011	0.011	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.769	-0.878	20.575	-0.138	-0.138	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.024	0.015	16.170	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	66	PRO	0	-0.001	0.003	20.478	0.027	0.027	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.038	-0.018	22.514	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.024	0.020	22.366	0.007	0.007	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.018	-0.027	25.202	0.016	0.016	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.027	0.003	25.680	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.001	0.002	27.069	0.004	0.004	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.052	0.002	24.007	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.816	-0.906	24.874	-0.216	-0.216	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.780	-0.862	24.132	-0.225	-0.225	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.806	0.882	20.270	0.238	0.238	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.870	0.943	20.509	0.197	0.197	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.825	-0.905	18.186	-0.406	-0.406	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.055	-0.001	15.462	-0.067	-0.067	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.834	-0.899	11.697	-0.824	-0.824	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.020	-0.017	13.600	0.069	0.069	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.068	-0.036	15.978	-0.018	-0.018	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.052	0.025	14.421	0.032	0.032	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.059	-0.058	18.890	0.001	0.001	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.054	0.019	22.433	0.012	0.012	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.059	-0.022	24.335	0.007	0.007	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.016	0.018	27.512	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.022	-0.011	31.083	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.875	-0.949	32.339	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.035	-0.013	32.205	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.037	-0.012	28.540	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.884	-0.937	29.642	-0.078	-0.078	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.048	0.009	31.253	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	ILE	0	-0.012	-0.002	27.182	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.736	-0.825	25.419	-0.128	-0.128	0.000	0.000	0.000	0.000
94	A	95	LEU	0	0.033	0.028	27.213	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.785	-0.882	29.613	-0.117	-0.117	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.018	0.004	23.960	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.001	0.012	24.483	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.838	0.902	26.211	0.103	0.103	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.080	-0.064	27.374	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.016	-0.012	24.728	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.766	0.893	18.934	0.342	0.342	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.068	0.046	16.343	0.031	0.031	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.036	-0.018	19.126	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.029	0.012	17.217	0.017	0.017	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.035	-0.050	20.088	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.033	0.002	21.790	0.013	0.013	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.015	0.036	24.704	0.012	0.012	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.021	-0.026	27.989	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.016	0.000	30.264	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.047	0.006	29.164	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.802	0.903	28.068	0.047	0.047	0.000	0.000	0.000	0.000
112	A	113	MET	0	0.016	0.006	29.986	0.003	0.003	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.831	-0.885	31.067	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.021	-0.003	31.346	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.784	-0.865	30.112	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.033	-0.002	26.080	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.007	0.015	23.173	0.009	0.009	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.008	0.003	24.906	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.022	0.016	19.965	0.009	0.009	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.047	0.014	22.525	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	PRO	0	0.011	0.011	17.939	0.009	0.009	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.744	-0.860	19.997	0.083	0.083	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.030	-0.002	21.702	0.004	0.004	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.025	-0.015	23.652	0.002	0.002	0.000	0.000	0.000	0.000
125	A	126	TRP	0	0.050	0.041	19.508	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.801	-0.907	21.388	0.010	0.010	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.056	-0.038	23.906	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.006	-0.009	18.273	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.842	-0.909	22.481	-0.044	-0.044	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.023	0.000	24.514	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.039	-0.022	20.352	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.825	0.917	23.882	0.040	0.040	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.014	0.004	25.603	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.040	-0.026	25.249	-0.012	-0.012	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.877	0.922	22.488	0.189	0.189	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.936	-0.964	28.463	-0.071	-0.071	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.828	0.892	31.648	0.059	0.059	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.771	0.868	30.724	0.074	0.074	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.017	0.027	32.769	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	141	TRP	0	-0.077	-0.034	27.495	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.958	0.976	26.750	0.166	0.166	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.009	0.019	23.481	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.032	-0.021	20.205	0.010	0.010	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.007	0.002	22.404	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.037	0.017	19.964	0.012	0.012	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.792	0.899	22.551	0.085	0.085	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.019	-0.002	20.306	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.014	0.004	24.168	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.049	-0.044	27.053	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.026	0.004	27.695	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	THR	0	-0.002	-0.022	28.726	0.008	0.008	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.040	0.017	30.707	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.010	0.015	25.798	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.012	-0.001	27.811	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	MET	0	-0.014	-0.004	29.167	0.006	0.006	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.018	-0.018	28.524	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.032	0.008	23.879	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.001	-0.011	28.761	0.005	0.005	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.004	0.000	31.934	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.897	0.946	27.335	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.051	-0.026	29.417	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.009	-0.004	31.730	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.018	0.020	33.472	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.868	-0.909	35.661	0.025	0.025	0.000	0.000	0.000	0.000
165	A	166	ILE	0	0.015	0.001	38.771	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.003	-0.001	37.542	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.032	-0.020	38.189	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.758	0.876	40.611	-0.024	-0.024	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.048	-0.028	42.187	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.836	0.938	44.686	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.002	-0.010	38.584	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.011	0.003	42.435	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.004	-0.009	37.380	0.003	0.003	0.000	0.000	0.000	0.000
174	A	175	THR	0	-0.039	-0.023	40.762	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.006	-0.014	36.371	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.005	0.004	37.881	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	GLN	0	0.011	0.001	34.672	0.003	0.003	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.061	0.033	33.117	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.032	0.005	35.107	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.001	-0.022	30.403	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.069	-0.032	31.379	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.036	-0.009	32.799	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.013	0.008	31.219	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	TYR	0	0.035	-0.011	31.410	0.006	0.006	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.016	-0.014	33.224	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.006	0.020	35.946	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.022	-0.016	37.464	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.010	0.014	40.137	0.001	0.001	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.064	0.016	42.405	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	MET	0	0.034	0.003	43.520	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.004	0.019	44.656	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.056	-0.036	41.081	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.866	-0.934	44.386	0.006	0.006	0.000	0.000	0.000	0.000
194	A	195	GLY	0	-0.031	-0.014	45.563	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.056	-0.013	46.298	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.021	-0.028	44.544	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.008	0.009	43.615	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.026	-0.011	43.925	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	TYR	0	0.053	0.015	44.055	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.004	0.006	37.642	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.975	0.987	40.275	0.027	0.027	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.027	0.007	39.325	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.790	-0.858	34.720	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.788	-0.898	37.599	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.788	-0.882	39.337	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.823	0.914	34.398	0.025	0.025	0.000	0.000	0.000	0.000
207	A	208	ILE	0	-0.001	0.000	34.572	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.051	0.035	35.382	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.829	0.897	36.479	0.022	0.022	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.732	-0.867	30.679	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.030	-0.007	31.875	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.011	0.001	33.336	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.789	0.887	29.201	0.046	0.046	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.012	-0.020	26.924	0.001	0.001	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.058	-0.053	28.988	0.008	0.008	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.017	0.028	31.456	0.003	0.003	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.835	0.918	30.603	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.003	0.015	26.614	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.838	-0.931	30.269	0.005	0.005	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.011	-0.014	33.257	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.003	0.010	30.289	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	223	GLN	0	0.052	0.030	31.330	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	224	ILE	0	0.003	0.004	28.128	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.001	0.012	32.010	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	PRO	0	0.000	-0.012	34.359	0.003	0.003	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.011	0.016	34.704	0.002	0.002	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.005	-0.017	36.493	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.001	-0.001	35.348	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.784	-0.880	39.806	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.012	0.008	40.001	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.072	-0.048	42.089	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.006	0.020	39.002	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	THR	0	-0.022	-0.015	42.306	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.013	-0.011	38.956	0.002	0.002	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.009	0.004	40.493	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.863	0.943	35.687	0.011	0.011	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.062	0.017	38.657	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.043	0.030	39.168	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.024	0.000	34.623	0.003	0.003	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.962	0.966	32.453	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.007	-0.006	27.991	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.020	0.016	30.609	0.005	0.005	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.035	-0.022	31.235	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	MET	0	0.034	0.010	32.554	0.004	0.004	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.013	-0.012	35.328	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.028	0.006	37.128	0.004	0.004	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.008	-0.007	35.169	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.030	-0.022	39.693	0.004	0.004	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.020	0.014	38.086	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.008	-0.002	42.612	0.002	0.002	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.007	-0.025	44.447	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.005	0.004	47.452	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.774	-0.864	45.010	0.024	0.024	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.837	0.915	45.616	-0.026	-0.026	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.026	0.005	42.322	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	ASN	0	0.004	0.007	42.204	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.049	0.014	41.149	0.002	0.002	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.777	-0.887	40.138	0.058	0.058	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.822	-0.890	37.532	0.069	0.069	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.034	0.031	36.653	0.004	0.004	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.799	0.897	35.312	-0.054	-0.054	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.804	0.884	33.985	-0.064	-0.064	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.002	-0.017	32.396	0.007	0.007	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.030	-0.011	30.826	0.004	0.004	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.862	0.941	29.413	-0.079	-0.079	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.024	-0.029	28.254	0.016	0.016	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.029	0.005	25.119	0.008	0.008	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.843	0.915	22.181	-0.140	-0.140	0.000	0.000	0.000	0.000
269	A	270	SER	0	-0.005	-0.006	21.355	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.039	0.035	15.580	0.025	0.025	0.000	0.000	0.000	0.000
271	A	272	PRO	0	0.012	-0.019	15.347	0.030	0.030	0.000	0.000	0.000	0.000
272	A	273	GLN	0	0.010	0.001	15.220	0.027	0.027	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.049	-0.028	16.816	0.025	0.025	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.839	0.908	12.608	-0.184	-0.184	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.073	-0.028	11.865	0.062	0.062	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.007	0.021	10.217	0.082	0.082	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.018	-0.014	7.432	-0.007	-0.007	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.044	-0.044	10.390	-0.026	-0.026	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.020	-0.017	13.751	-0.044	-0.044	0.000	0.000	0.000	0.000
280	A	281	PRO	0	-0.069	0.002	15.800	0.034	0.034	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.982	0.956	15.619	-0.343	-0.343	0.000	0.000	0.000	0.000
282	A	283	GLN	0	-0.042	-0.036	19.807	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	PRO	0	-0.004	0.009	21.847	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.013	0.010	23.535	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.013	0.018	26.074	0.007	0.007	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.024	-0.012	29.064	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.833	0.905	31.334	-0.077	-0.077	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.828	-0.935	35.257	0.066	0.066	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.801	-0.871	36.753	0.067	0.067	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.782	-0.889	39.984	0.037	0.037	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.891	-0.959	41.000	0.046	0.046	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.761	0.883	33.688	-0.064	-0.064	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.006	-0.017	33.799	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	295	GLN	0	-0.013	-0.028	35.058	-0.005	-0.005	0.000	0.000	0.000	0.000
295	A	296	PRO	0	0.003	-0.005	33.183	0.005	0.005	0.000	0.000	0.000	0.000
296	A	297	ILE	0	-0.012	-0.018	32.446	0.002	0.002	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.015	0.014	32.887	0.003	0.003	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.754	-0.864	30.407	0.072	0.072	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.029	-0.005	28.310	0.004	0.004	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.005	-0.016	25.534	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.012	0.017	24.413	0.013	0.013	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.785	-0.898	20.038	0.195	0.195	0.000	0.000	0.000	0.000
303	A	304	SER	0	0.009	0.010	18.920	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.006	0.011	20.982	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	306	MET	0	0.001	0.010	17.808	-0.027	-0.027	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.029	0.008	21.370	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.034	-0.012	23.951	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.024	-0.014	27.515	0.012	0.012	0.000	0.000	0.000	0.000
309	A	310	VAL	0	-0.004	-0.015	30.464	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.051	0.021	33.458	0.006	0.006	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.869	0.935	36.940	-0.036	-0.036	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.011	0.012	35.674	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.838	0.893	40.272	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	315	HIS	0	-0.030	-0.011	43.882	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.833	-0.900	45.860	0.026	0.026	0.000	0.000	0.000	0.000
316	A	317	ASN	0	0.012	-0.004	49.309	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	ASN	0	-0.003	-0.003	50.114	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.014	0.010	45.540	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.004	0.026	39.446	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.849	0.917	42.385	-0.033	-0.033	0.000	0.000	0.000	0.000
321	A	322	LEU	0	0.014	-0.001	35.907	0.004	0.004	0.000	0.000	0.000	0.000
322	A	323	VAL	0	0.000	0.001	37.042	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.026	0.015	31.470	0.005	0.005	0.000	0.000	0.000	0.000
324	A	325	LEU	0	-0.014	0.005	30.715	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.073	0.028	28.116	0.008	0.008	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.718	-0.860	24.747	0.013	0.013	0.000	0.000	0.000	0.000
327	A	328	ASN	0	0.015	-0.006	25.953	0.003	0.003	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.018	-0.026	24.792	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.029	-0.009	19.814	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.808	0.855	21.038	-0.067	-0.067	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.054	-0.020	23.484	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.012	-0.011	23.345	-0.009	-0.009	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.012	0.004	19.362	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.048	0.006	17.403	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	336	ILE	0	0.001	0.011	17.136	0.003	0.003	0.000	0.000	0.000	0.000
336	A	337	THR	0	0.003	0.003	17.863	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	338	ILE	0	-0.026	-0.009	12.529	-0.029	-0.029	0.000	0.000	0.000	0.000
338	A	339	LEU	0	0.020	0.014	13.432	-0.020	-0.020	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.018	-0.031	14.544	0.007	0.007	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.010	0.005	11.470	-0.010	-0.010	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.756	-0.832	9.512	0.089	0.089	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.018	0.001	11.170	0.011	0.011	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.030	-0.011	14.060	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.911	0.966	6.032	0.998	0.998	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.848	-0.915	10.744	0.218	0.218	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.058	-0.033	11.775	0.017	0.017	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.003	0.010	13.549	-0.002	-0.002	0.000	0.000	0.000	0.000
348	A	349	TYR	0	-0.010	-0.009	14.722	-0.025	-0.025	0.000	0.000	0.000	0.000
349	A	350	ILE	0	-0.044	-0.011	10.941	-0.045	-0.045	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)