FMO DATABASE

FMODB ID: VKQY1

Calculation Name: 2EP5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5629362.196942
FMO2-HF: Nuclear repulsion	5494738.85484
FMO2-HF: Total energy	-134623.342102
FMO2-MP2: Total energy	-135018.021541

3D Structure Molmil

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.
1.296	4.638	0.397	-1.486	-2.253	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 : 0.007 / q_NPA : 0.000

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	0.883	0.928	2.854	2.308	4.593	0.043	-0.953	-1.376	0.004
4	A	5	ILE	0	-0.035	-0.003	5.505	0.326	0.326	0.000	0.000	0.000	0.000
5	A	6	LYS	1	0.955	0.980	8.473	1.332	1.332	0.000	0.000	0.000	0.000
6	A	7	VAL	0	0.030	0.009	11.255	0.095	0.095	0.000	0.000	0.000	0.000
7	A	8	SER	0	-0.028	-0.006	13.699	0.003	0.003	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.002	-0.010	17.181	0.021	0.021	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.018	-0.006	19.332	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.013	0.012	23.042	0.013	0.013	0.000	0.000	0.000	0.000
11	A	12	SER	0	0.033	0.005	21.590	0.013	0.013	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.003	-0.005	23.114	0.008	0.008	0.000	0.000	0.000	0.000
13	A	14	GLY	0	-0.007	0.007	26.264	0.007	0.007	0.000	0.000	0.000	0.000
14	A	15	MET	0	0.013	0.019	25.736	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.055	0.030	22.740	0.007	0.007	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.036	0.019	21.910	0.005	0.005	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.066	0.033	20.831	0.008	0.008	0.000	0.000	0.000	0.000
18	A	19	LYS	1	0.920	0.965	20.666	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	20	MET	0	-0.027	0.000	17.562	0.019	0.019	0.000	0.000	0.000	0.000
20	A	21	VAL	0	0.005	0.016	16.188	0.008	0.008	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.865	0.928	16.173	-0.122	-0.122	0.000	0.000	0.000	0.000
22	A	23	MET	0	-0.073	-0.049	14.832	0.021	0.021	0.000	0.000	0.000	0.000
23	A	24	LEU	0	0.010	0.000	11.698	0.061	0.061	0.000	0.000	0.000	0.000
24	A	25	ALA	0	-0.057	-0.008	11.263	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.937	0.972	10.956	-0.271	-0.271	0.000	0.000	0.000	0.000
26	A	27	HIS	0	-0.009	-0.001	7.395	0.195	0.195	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.010	-0.002	4.651	-0.166	-0.105	-0.001	-0.009	-0.051	0.000
28	A	29	TYR	0	0.050	0.005	2.683	-1.401	-0.439	0.353	-0.505	-0.809	-0.002
29	A	30	LEU	0	-0.025	0.002	4.074	-0.613	-0.579	0.002	-0.019	-0.017	0.000
30	A	31	GLU	-1	-0.905	-0.959	7.865	-1.083	-1.083	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.024	-0.018	9.397	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.038	0.023	12.711	0.005	0.005	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.843	0.913	15.153	0.320	0.320	0.000	0.000	0.000	0.000
34	A	35	VAL	0	0.031	0.038	18.432	0.014	0.014	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.017	-0.007	20.727	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.015	-0.020	24.128	0.015	0.015	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.015	0.007	27.358	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	PRO	0	0.096	0.012	30.785	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.009	0.000	32.696	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.926	0.969	29.633	0.045	0.045	0.000	0.000	0.000	0.000
41	A	42	ILE	0	-0.010	0.011	28.295	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.022	-0.002	27.895	0.005	0.005	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.915	0.965	28.650	0.067	0.067	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.909	0.961	24.471	0.102	0.102	0.000	0.000	0.000	0.000
45	A	46	TYR	0	0.037	0.001	22.339	0.018	0.018	0.000	0.000	0.000	0.000
46	A	47	LYS	1	0.919	0.946	24.403	0.079	0.079	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.952	-0.964	26.055	-0.053	-0.053	0.000	0.000	0.000	0.000
48	A	49	ALA	0	-0.077	-0.033	27.623	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.083	-0.023	25.063	0.006	0.006	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.958	0.976	28.076	0.004	0.004	0.000	0.000	0.000	0.000
51	A	52	TRP	0	-0.010	-0.016	21.028	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.041	-0.030	26.890	0.001	0.001	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.845	-0.912	22.524	0.096	0.096	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.045	-0.027	21.576	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	56	GLY	0	0.035	0.025	23.687	0.006	0.006	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.896	-0.947	23.753	0.040	0.040	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.083	-0.032	21.234	0.007	0.007	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.013	0.001	16.957	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.828	-0.922	17.967	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.915	-0.952	13.766	0.011	0.011	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.064	-0.073	15.781	-0.043	-0.043	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.033	-0.004	18.095	0.006	0.006	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.792	-0.920	20.583	-0.099	-0.099	0.000	0.000	0.000	0.000
64	A	65	LEU	0	-0.030	0.021	16.405	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	66	PRO	0	0.003	0.007	20.506	0.026	0.026	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.027	-0.001	22.618	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.021	0.014	22.426	0.000	0.000	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.010	-0.053	25.302	0.016	0.016	0.000	0.000	0.000	0.000
69	A	70	THR	0	0.021	0.006	25.605	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.025	0.009	26.997	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	TYR	0	0.053	0.012	23.952	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.864	-0.945	24.824	-0.189	-0.189	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.802	-0.840	24.165	-0.178	-0.178	0.000	0.000	0.000	0.000
74	A	75	HIS	1	0.776	0.854	20.314	0.166	0.166	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.935	0.973	20.402	0.220	0.220	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.899	-0.948	17.642	-0.381	-0.381	0.000	0.000	0.000	0.000
77	A	78	VAL	0	-0.063	0.001	15.256	-0.052	-0.052	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.835	-0.918	11.741	-0.709	-0.709	0.000	0.000	0.000	0.000
79	A	80	VAL	0	-0.034	-0.020	13.419	0.060	0.060	0.000	0.000	0.000	0.000
80	A	81	VAL	0	-0.070	-0.034	15.704	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.041	0.025	14.380	0.027	0.027	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.051	-0.049	18.669	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.035	0.018	22.207	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.092	-0.042	24.104	0.004	0.004	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.010	0.015	27.238	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	ASN	0	0.087	0.026	30.583	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.898	-0.960	32.249	-0.020	-0.020	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.042	-0.019	31.647	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	90	ALA	0	-0.032	-0.009	28.673	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.911	-0.947	29.756	-0.042	-0.042	0.000	0.000	0.000	0.000
91	A	92	SER	0	0.045	0.010	31.420	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.003	0.006	27.266	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.708	-0.834	25.761	-0.060	-0.060	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.007	0.013	27.228	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.865	-0.949	29.490	-0.094	-0.094	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.043	-0.003	23.647	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.008	0.016	24.379	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.949	0.978	25.992	0.067	0.067	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.074	-0.048	26.952	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.042	-0.025	24.550	-0.014	-0.014	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.808	0.922	18.883	0.264	0.264	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.062	0.032	16.462	0.023	0.023	0.000	0.000	0.000	0.000
103	A	104	VAL	0	-0.035	-0.026	19.029	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.032	0.022	16.979	0.014	0.014	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.024	-0.048	20.112	0.002	0.002	0.000	0.000	0.000	0.000
106	A	107	ASN	0	0.030	0.016	21.873	0.002	0.002	0.000	0.000	0.000	0.000
107	A	108	ALA	0	0.052	0.053	24.589	0.007	0.007	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.017	-0.056	27.857	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	PRO	0	-0.021	-0.001	30.335	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.068	0.018	29.167	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.801	0.917	28.008	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	113	MET	0	-0.011	-0.012	30.027	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.829	-0.900	30.889	-0.030	-0.030	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.001	-0.016	31.082	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.834	-0.909	30.260	-0.029	-0.029	0.000	0.000	0.000	0.000
116	A	117	VAL	0	-0.086	-0.041	26.122	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	118	PRO	0	0.000	0.014	23.462	0.008	0.008	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.018	0.005	25.065	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	120	ILE	0	0.019	0.001	20.165	0.006	0.006	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.046	0.026	22.564	0.010	0.010	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.030	-0.012	18.116	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.738	-0.863	20.122	0.182	0.182	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.042	-0.023	22.009	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	125	ASN	0	0.018	-0.033	23.962	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	TRP	0	0.066	0.040	19.381	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.869	-0.947	21.315	0.065	0.065	0.000	0.000	0.000	0.000
127	A	128	HIS	0	-0.012	-0.001	23.385	-0.015	-0.015	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.008	-0.006	18.016	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.916	-0.946	22.189	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	131	LEU	0	-0.040	-0.022	24.044	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	132	LEU	0	-0.062	-0.043	20.045	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	133	LYS	1	0.904	0.959	23.557	0.016	0.016	0.000	0.000	0.000	0.000
133	A	134	PHE	0	0.026	0.009	25.194	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	135	GLN	0	0.044	0.038	25.285	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.919	0.966	22.423	0.145	0.145	0.000	0.000	0.000	0.000
136	A	137	GLU	-1	-0.946	-0.965	28.202	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.843	0.932	30.987	0.029	0.029	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.834	0.913	30.212	0.044	0.044	0.000	0.000	0.000	0.000
139	A	140	GLY	0	0.025	0.024	31.887	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	TRP	0	-0.080	-0.032	27.060	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.975	0.976	26.761	0.139	0.139	0.000	0.000	0.000	0.000
142	A	143	GLY	0	-0.019	-0.007	23.548	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.041	-0.018	20.383	0.008	0.008	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.018	-0.002	22.398	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.023	0.010	19.843	0.009	0.009	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.772	0.885	22.688	0.028	0.028	0.000	0.000	0.000	0.000
147	A	148	ASN	0	-0.009	0.003	20.564	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	PRO	0	0.000	-0.011	24.323	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	150	ASN	0	-0.053	-0.049	27.187	0.006	0.006	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.005	0.013	27.685	0.004	0.004	0.000	0.000	0.000	0.000
151	A	152	THR	0	0.007	-0.010	28.689	0.010	0.010	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.033	0.027	30.604	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.003	0.000	25.904	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ILE	0	-0.032	-0.010	27.952	0.009	0.009	0.000	0.000	0.000	0.000
155	A	156	MET	0	-0.006	-0.004	29.241	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.015	-0.023	28.431	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	MET	0	-0.018	0.006	23.913	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	PRO	0	-0.007	-0.006	28.807	0.003	0.003	0.000	0.000	0.000	0.000
159	A	160	ILE	0	0.038	0.012	32.035	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	161	LYS	1	1.014	1.028	27.902	-0.074	-0.074	0.000	0.000	0.000	0.000
161	A	162	PRO	0	-0.066	-0.026	29.491	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	163	LEU	0	-0.010	-0.007	31.802	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.001	0.003	33.461	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.933	-0.970	35.598	0.045	0.045	0.000	0.000	0.000	0.000
165	A	166	ILE	0	-0.003	0.005	38.519	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.011	-0.016	37.673	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	168	THR	0	-0.029	-0.017	38.038	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	LYS	1	0.888	0.967	40.482	-0.044	-0.044	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.031	-0.026	42.606	0.001	0.001	0.000	0.000	0.000	0.000
170	A	171	LYS	1	0.865	0.970	44.544	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.022	-0.013	38.832	0.002	0.002	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.018	0.014	42.785	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	174	ILE	0	-0.010	-0.021	37.585	0.004	0.004	0.000	0.000	0.000	0.000
174	A	175	THR	0	0.001	0.021	41.251	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.021	-0.019	36.690	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	LEU	0	0.002	0.010	37.950	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.003	-0.020	34.999	0.004	0.004	0.000	0.000	0.000	0.000
178	A	179	ALA	0	0.032	0.016	33.157	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.032	-0.006	35.215	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	SER	0	0.021	-0.013	30.659	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.037	-0.006	31.401	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.073	-0.031	32.462	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	184	GLY	0	-0.003	-0.008	31.261	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	185	TYR	0	-0.001	-0.039	31.246	0.005	0.005	0.000	0.000	0.000	0.000
185	A	186	ASN	0	-0.004	-0.015	33.047	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.012	0.023	35.788	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	ILE	0	-0.031	-0.018	37.445	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	189	SER	0	0.011	0.012	39.964	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.063	0.011	42.640	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	MET	0	0.037	0.003	43.652	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	ALA	0	-0.022	0.008	44.564	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.039	-0.024	41.030	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.951	-0.976	44.145	0.031	0.031	0.000	0.000	0.000	0.000
194	A	195	GLY	0	0.046	0.033	44.993	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.031	-0.007	45.909	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.022	-0.031	44.361	0.003	0.003	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.005	0.016	43.538	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.023	-0.017	43.909	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	TYR	0	0.070	0.019	44.170	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	201	ILE	0	0.008	0.014	37.663	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.973	0.976	40.679	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.040	-0.027	39.308	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.801	-0.879	34.512	0.028	0.028	0.000	0.000	0.000	0.000
204	A	205	GLU	-1	-0.825	-0.919	37.509	0.024	0.024	0.000	0.000	0.000	0.000
205	A	206	ASP	-1	-0.874	-0.929	39.626	0.011	0.011	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.923	0.955	34.142	-0.008	-0.008	0.000	0.000	0.000	0.000
207	A	208	ILE	0	0.008	0.014	34.705	0.002	0.002	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.047	0.032	35.406	0.002	0.002	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.894	0.942	36.755	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.729	-0.878	30.815	0.022	0.022	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.008	0.000	31.995	0.004	0.004	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.005	0.023	33.372	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.835	0.921	29.045	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	LEU	0	-0.022	-0.017	26.891	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	ASN	0	-0.064	-0.052	28.924	0.012	0.012	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.019	0.026	31.380	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.904	0.953	30.706	-0.035	-0.035	0.000	0.000	0.000	0.000
218	A	219	LEU	0	-0.018	0.009	26.578	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.883	-0.968	30.436	0.024	0.024	0.000	0.000	0.000	0.000
220	A	221	ASN	0	-0.009	-0.011	33.027	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.017	-0.007	29.877	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	223	GLN	0	0.051	0.031	30.947	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	224	ILE	0	0.003	0.003	28.138	0.004	0.004	0.000	0.000	0.000	0.000
224	A	225	ILE	0	0.009	0.019	32.198	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	226	PRO	0	-0.035	-0.034	34.728	0.005	0.005	0.000	0.000	0.000	0.000
226	A	227	ALA	0	0.018	0.021	34.937	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.030	-0.024	36.582	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	LEU	0	0.031	0.010	35.595	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.832	-0.910	40.059	0.022	0.022	0.000	0.000	0.000	0.000
230	A	231	SER	0	-0.018	-0.031	39.828	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.033	-0.006	42.137	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	233	VAL	0	-0.017	-0.016	39.221	0.002	0.002	0.000	0.000	0.000	0.000
233	A	234	THR	0	0.003	0.005	42.325	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.046	-0.029	38.920	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.024	-0.005	40.714	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	ARG	1	0.885	0.968	35.558	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	238	VAL	0	0.064	0.019	38.608	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	239	PRO	0	0.023	0.024	39.315	0.001	0.001	0.000	0.000	0.000	0.000
239	A	240	THR	0	0.010	0.010	34.780	0.004	0.004	0.000	0.000	0.000	0.000
240	A	241	ARG	1	0.958	0.986	32.911	-0.052	-0.052	0.000	0.000	0.000	0.000
241	A	242	VAL	0	0.011	-0.004	27.982	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.025	0.022	30.552	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.030	-0.007	31.288	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	245	MET	0	0.016	0.003	32.879	0.005	0.005	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.016	0.000	35.580	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	247	VAL	0	-0.035	-0.014	37.103	0.004	0.004	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.022	-0.002	35.469	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	249	ASN	0	-0.018	-0.017	40.036	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.021	0.010	38.499	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	251	VAL	0	0.006	0.003	43.003	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.003	-0.009	44.316	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	ASN	0	0.035	0.011	47.461	0.002	0.002	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.968	-0.964	44.813	0.039	0.039	0.000	0.000	0.000	0.000
254	A	255	ARG	1	0.956	0.969	45.907	-0.044	-0.044	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.035	0.008	42.562	0.002	0.002	0.000	0.000	0.000	0.000
256	A	257	ASN	0	-0.012	0.014	42.024	0.001	0.001	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.056	0.007	41.356	0.003	0.003	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.830	-0.929	40.193	0.083	0.083	0.000	0.000	0.000	0.000
259	A	260	GLU	-1	-0.877	-0.942	37.700	0.092	0.092	0.000	0.000	0.000	0.000
260	A	261	ILE	0	0.010	0.018	36.601	0.006	0.006	0.000	0.000	0.000	0.000
261	A	262	LYS	1	0.923	0.966	35.370	-0.074	-0.074	0.000	0.000	0.000	0.000
262	A	263	LYS	1	0.899	0.950	33.820	-0.086	-0.086	0.000	0.000	0.000	0.000
263	A	264	THR	0	-0.024	-0.029	32.315	0.009	0.009	0.000	0.000	0.000	0.000
264	A	265	LEU	0	-0.020	-0.012	30.816	0.007	0.007	0.000	0.000	0.000	0.000
265	A	266	LYS	1	0.904	0.965	29.376	-0.129	-0.129	0.000	0.000	0.000	0.000
266	A	267	ASN	0	-0.022	-0.016	27.977	0.021	0.021	0.000	0.000	0.000	0.000
267	A	268	PHE	0	-0.023	0.004	25.323	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	LYS	1	0.933	0.962	21.525	-0.201	-0.201	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.020	0.023	21.296	-0.015	-0.015	0.000	0.000	0.000	0.000
270	A	271	LEU	0	0.031	0.023	15.541	0.030	0.030	0.000	0.000	0.000	0.000
271	A	272	PRO	0	0.022	-0.013	15.519	0.037	0.037	0.000	0.000	0.000	0.000
272	A	273	GLN	0	0.002	-0.008	15.393	0.034	0.034	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.063	-0.028	16.851	0.021	0.021	0.000	0.000	0.000	0.000
274	A	275	LYS	1	0.910	0.958	12.424	-0.243	-0.243	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.092	-0.030	11.814	0.093	0.093	0.000	0.000	0.000	0.000
276	A	277	LEU	0	0.017	0.021	10.541	0.114	0.114	0.000	0.000	0.000	0.000
277	A	278	PRO	0	-0.015	-0.010	8.062	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	279	THR	0	-0.050	-0.059	10.711	-0.048	-0.048	0.000	0.000	0.000	0.000
279	A	280	ALA	0	-0.042	-0.023	13.788	-0.074	-0.074	0.000	0.000	0.000	0.000
280	A	281	PRO	0	-0.050	0.006	16.134	0.040	0.040	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.993	0.972	16.464	-0.426	-0.426	0.000	0.000	0.000	0.000
282	A	283	GLN	0	-0.112	-0.069	19.810	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	284	PRO	0	-0.007	0.008	21.962	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	285	ILE	0	0.023	0.018	23.716	-0.015	-0.015	0.000	0.000	0.000	0.000
285	A	286	ILE	0	0.027	0.028	25.994	0.005	0.005	0.000	0.000	0.000	0.000
286	A	287	VAL	0	-0.028	-0.017	29.209	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	288	ARG	1	0.855	0.928	31.047	-0.120	-0.120	0.000	0.000	0.000	0.000
288	A	289	ASP	-1	-0.905	-0.947	35.294	0.096	0.096	0.000	0.000	0.000	0.000
289	A	290	GLU	-1	-0.903	-0.955	36.676	0.098	0.098	0.000	0.000	0.000	0.000
290	A	291	GLU	-1	-0.831	-0.918	39.925	0.067	0.067	0.000	0.000	0.000	0.000
291	A	292	ASP	-1	-0.922	-0.961	41.090	0.074	0.074	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.791	0.887	33.274	-0.103	-0.103	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.013	-0.024	33.951	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	295	GLN	0	0.003	-0.020	35.030	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	296	PRO	0	0.005	0.002	33.251	0.007	0.007	0.000	0.000	0.000	0.000
296	A	297	ILE	0	0.002	-0.017	32.420	0.006	0.006	0.000	0.000	0.000	0.000
297	A	298	ILE	0	-0.022	0.014	33.156	0.004	0.004	0.000	0.000	0.000	0.000
298	A	299	ASP	-1	-0.749	-0.859	30.358	0.121	0.121	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.025	0.002	28.214	0.008	0.008	0.000	0.000	0.000	0.000
300	A	301	ASN	0	-0.010	-0.020	25.379	0.003	0.003	0.000	0.000	0.000	0.000
301	A	302	ALA	0	0.021	0.024	24.380	0.019	0.019	0.000	0.000	0.000	0.000
302	A	303	GLU	-1	-0.807	-0.926	20.787	0.258	0.258	0.000	0.000	0.000	0.000
303	A	304	SER	0	-0.010	-0.006	18.863	0.014	0.014	0.000	0.000	0.000	0.000
304	A	305	GLY	0	0.024	0.014	20.958	-0.011	-0.011	0.000	0.000	0.000	0.000
305	A	306	MET	0	-0.010	-0.002	18.073	-0.031	-0.031	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.011	0.026	21.524	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	308	VAL	0	-0.032	-0.011	24.288	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	309	THR	0	-0.018	-0.015	27.852	0.009	0.009	0.000	0.000	0.000	0.000
309	A	310	VAL	0	0.001	-0.019	30.843	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	311	GLY	0	0.053	0.026	33.880	0.005	0.005	0.000	0.000	0.000	0.000
311	A	312	ARG	1	0.848	0.909	37.272	-0.066	-0.066	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.009	0.003	35.894	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.832	0.881	40.427	-0.051	-0.051	0.000	0.000	0.000	0.000
314	A	315	HIS	0	-0.028	0.002	44.033	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.834	-0.885	46.268	0.044	0.044	0.000	0.000	0.000	0.000
316	A	317	ASN	0	0.009	-0.015	49.531	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	ASN	0	0.006	0.001	50.107	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	VAL	0	0.021	0.014	45.822	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	320	LEU	0	0.010	0.031	39.689	0.002	0.002	0.000	0.000	0.000	0.000
320	A	321	ARG	1	0.883	0.945	42.424	-0.056	-0.056	0.000	0.000	0.000	0.000
321	A	322	LEU	0	0.000	-0.006	36.130	0.004	0.004	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.007	0.009	37.090	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	324	VAL	0	0.036	0.021	31.716	0.006	0.006	0.000	0.000	0.000	0.000
324	A	325	LEU	0	-0.022	-0.006	30.709	-0.006	-0.006	0.000	0.000	0.000	0.000
325	A	326	GLY	0	0.069	0.024	28.373	0.010	0.010	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.784	-0.896	25.008	0.098	0.098	0.000	0.000	0.000	0.000
327	A	328	ASN	0	0.006	-0.016	25.930	0.008	0.008	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.031	-0.021	24.772	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	330	VAL	0	-0.033	-0.008	19.942	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.802	0.863	21.090	-0.160	-0.160	0.000	0.000	0.000	0.000
331	A	332	GLY	0	-0.067	-0.033	23.238	-0.007	-0.007	0.000	0.000	0.000	0.000
332	A	333	ALA	0	0.019	-0.006	23.324	-0.014	-0.014	0.000	0.000	0.000	0.000
333	A	334	ALA	0	0.010	0.000	19.277	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.054	0.009	17.452	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	ILE	0	0.016	0.021	17.333	0.019	0.019	0.000	0.000	0.000	0.000
336	A	337	THR	0	0.008	0.035	17.560	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	338	ILE	0	-0.002	-0.006	12.449	-0.024	-0.024	0.000	0.000	0.000	0.000
338	A	339	LEU	0	-0.010	0.000	13.505	0.006	0.006	0.000	0.000	0.000	0.000
339	A	340	THR	0	-0.026	-0.049	14.757	0.005	0.005	0.000	0.000	0.000	0.000
340	A	341	VAL	0	0.006	0.003	11.375	-0.015	-0.015	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.747	-0.829	10.247	0.426	0.426	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.005	0.004	11.149	0.007	0.007	0.000	0.000	0.000	0.000
343	A	344	MET	0	-0.008	0.000	13.848	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.930	0.972	6.632	0.496	0.496	0.000	0.000	0.000	0.000
345	A	346	GLU	-1	-0.909	-0.964	10.735	0.307	0.307	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.071	-0.038	11.512	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	348	GLY	0	0.005	0.009	13.129	-0.015	-0.015	0.000	0.000	0.000	0.000
348	A	349	TYR	0	-0.037	-0.018	14.280	-0.035	-0.035	0.000	0.000	0.000	0.000
349	A	350	ILE	0	-0.065	-0.016	10.616	-0.059	-0.059	0.000	0.000	0.000	0.000

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